REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hqp_1_M 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 0.000 174.607 174.600 0.012 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 Q N 0.513 120.304 119.800 -0.014 0.000 2.084 2 Q HA 0.101 4.441 4.340 0.000 0.000 0.202 2 Q C 1.768 177.784 176.000 0.026 0.000 0.978 2 Q CA 2.147 57.945 55.803 -0.008 0.000 0.844 2 Q CB -0.515 28.192 28.738 -0.053 0.000 0.898 2 Q HN 0.712 nan 8.270 nan 0.000 0.426 3 L N -0.528 120.698 121.223 0.005 0.000 2.083 3 L HA -0.112 4.228 4.340 0.000 0.000 0.209 3 L C 2.085 178.964 176.870 0.016 0.000 1.083 3 L CA 1.309 56.151 54.840 0.002 0.000 0.752 3 L CB -0.385 41.670 42.059 -0.007 0.000 0.899 3 L HN 0.380 nan 8.230 nan 0.000 0.433 4 A N -1.530 121.309 122.820 0.032 0.000 1.968 4 A HA -0.267 4.053 4.320 0.000 0.000 0.217 4 A C 2.002 179.620 177.584 0.057 0.000 1.169 4 A CA 1.475 53.534 52.037 0.037 0.000 0.638 4 A CB -0.739 18.284 19.000 0.039 0.000 0.812 4 A HN 0.613 nan 8.150 nan 0.000 0.446 5 H N 0.603 119.666 119.070 -0.011 0.000 2.389 5 H HA -0.054 4.502 4.556 0.000 0.000 0.299 5 H C 1.810 177.129 175.328 -0.015 0.000 1.081 5 H CA 1.831 57.876 56.048 -0.005 0.000 1.345 5 H CB -0.035 29.723 29.762 -0.006 0.000 1.393 5 H HN 0.388 nan 8.280 nan 0.000 0.520 6 N N 0.252 118.939 118.700 -0.022 0.000 2.223 6 N HA -0.110 4.630 4.740 0.000 0.000 0.185 6 N C 1.896 177.352 175.510 -0.091 0.000 1.016 6 N CA 1.180 54.185 53.050 -0.075 0.000 0.863 6 N CB -0.194 38.270 38.487 -0.038 0.000 0.983 6 N HN 0.428 nan 8.380 nan 0.000 0.429 7 L N 0.400 121.584 121.223 -0.065 0.000 2.141 7 L HA -0.066 4.274 4.340 0.000 0.000 0.209 7 L C 2.198 179.031 176.870 -0.062 0.000 1.094 7 L CA 1.377 56.188 54.840 -0.049 0.000 0.763 7 L CB -1.003 41.041 42.059 -0.025 0.000 0.908 7 L HN 0.250 nan 8.230 nan 0.000 0.437 8 T N -2.133 112.360 114.554 -0.101 0.000 3.085 8 T HA 0.098 4.448 4.350 0.000 0.000 0.263 8 T C 0.852 175.479 174.700 -0.121 0.000 1.127 8 T CA 0.025 62.064 62.100 -0.101 0.000 1.103 8 T CB -0.447 68.354 68.868 -0.111 0.000 0.921 8 T HN 0.060 nan 8.240 nan 0.000 0.510 9 L N 1.594 122.721 121.223 -0.161 0.000 2.452 9 L HA 0.493 4.833 4.340 0.000 0.000 0.267 9 L C 0.497 177.326 176.870 -0.068 0.000 1.188 9 L CA -0.411 54.354 54.840 -0.126 0.000 0.821 9 L CB 0.884 42.865 42.059 -0.129 0.000 1.102 9 L HN 0.173 nan 8.230 nan 0.000 0.470 10 S N 0.411 116.078 115.700 -0.055 0.000 2.536 10 S HA 0.398 4.869 4.470 0.000 0.000 0.271 10 S C 0.470 174.983 174.600 -0.144 0.000 1.134 10 S CA -0.818 57.341 58.200 -0.067 0.000 0.897 10 S CB 1.428 64.653 63.200 0.042 0.000 1.094 10 S HN 0.544 nan 8.310 nan 0.000 0.473 11 I N 0.728 121.082 120.570 -0.360 0.000 2.830 11 I HA 0.175 4.346 4.170 0.000 0.000 0.263 11 I C 0.706 176.583 176.117 -0.400 0.000 1.230 11 I CA 1.088 62.134 61.300 -0.424 0.000 1.480 11 I CB -0.388 37.289 38.000 -0.537 0.000 1.095 11 I HN 0.472 nan 8.210 nan 0.000 0.455 12 F N 1.324 121.279 119.950 0.009 0.000 2.797 12 F HA 0.199 4.726 4.527 0.000 0.000 0.302 12 F C 0.410 176.215 175.800 0.009 0.000 1.130 12 F CA -0.611 57.393 58.000 0.007 0.000 1.387 12 F CB -0.892 38.111 39.000 0.005 0.000 1.107 12 F HN 0.003 nan 8.300 nan 0.000 0.577 13 D N 2.601 123.065 120.400 0.107 0.000 2.383 13 D HA 0.152 4.792 4.640 0.000 0.000 0.252 13 D C -1.954 174.380 176.300 0.058 0.000 1.166 13 D CA -1.202 52.845 54.000 0.077 0.000 0.879 13 D CB 0.405 41.233 40.800 0.047 0.000 1.164 13 D HN 0.034 nan 8.370 nan 0.000 0.462 14 P HA -0.002 nan 4.420 nan 0.000 0.268 14 P C -0.091 177.228 177.300 0.031 0.000 1.208 14 P CA -0.505 62.623 63.100 0.046 0.000 0.777 14 P CB 0.468 32.196 31.700 0.047 0.000 0.875 15 V N -0.868 119.056 119.914 0.018 0.000 3.133 15 V HA 0.614 4.734 4.120 0.000 0.000 0.305 15 V C 0.356 176.450 176.094 -0.000 0.000 1.084 15 V CA -1.053 61.246 62.300 -0.003 0.000 1.089 15 V CB 0.001 31.812 31.823 -0.020 0.000 1.073 15 V HN 0.675 nan 8.190 nan 0.000 0.477 16 A N 2.025 124.819 122.820 -0.042 0.000 2.425 16 A HA 0.267 4.587 4.320 0.000 0.000 0.242 16 A C 1.050 178.648 177.584 0.024 0.000 1.077 16 A CA 0.131 52.144 52.037 -0.041 0.000 0.781 16 A CB -0.571 18.276 19.000 -0.254 0.000 1.020 16 A HN 1.208 nan 8.150 nan 0.000 0.494 17 N N -0.396 118.401 118.700 0.162 0.000 2.515 17 N HA 0.152 4.892 4.740 0.000 0.000 0.191 17 N C -0.360 175.377 175.510 0.379 0.000 1.182 17 N CA 0.458 53.651 53.050 0.238 0.000 0.879 17 N CB -0.262 38.381 38.487 0.261 0.000 0.984 17 N HN 0.735 nan 8.380 nan 0.000 0.453 18 Y N -2.745 117.604 120.300 0.082 0.000 2.552 18 Y HA 0.461 5.011 4.550 0.000 0.000 0.337 18 Y C -1.301 174.616 175.900 0.027 0.000 1.094 18 Y CA -1.625 56.521 58.100 0.078 0.000 1.028 18 Y CB 1.119 39.564 38.460 -0.024 0.000 1.321 18 Y HN -0.244 nan 8.280 nan 0.000 0.456 19 R N 2.285 122.766 120.500 -0.032 0.000 2.255 19 R HA 0.694 5.034 4.340 0.000 0.000 0.326 19 R C 0.213 176.487 176.300 -0.044 0.000 0.986 19 R CA 0.303 56.326 56.100 -0.129 0.000 0.847 19 R CB 1.581 31.858 30.300 -0.038 0.000 1.111 19 R HN 1.069 nan 8.270 nan 0.000 0.452 20 A N 4.214 126.949 122.820 -0.140 0.000 1.898 20 A HA 0.136 4.457 4.320 0.000 0.000 0.214 20 A C 0.906 178.488 177.584 -0.003 0.000 1.183 20 A CA 0.997 53.032 52.037 -0.004 0.000 0.622 20 A CB -0.192 18.785 19.000 -0.037 0.000 0.824 20 A HN 0.746 nan 8.150 nan 0.000 0.444 21 A N 0.312 123.105 122.820 -0.044 0.000 2.425 21 A HA 0.523 4.843 4.320 0.000 0.000 0.242 21 A C 0.281 177.863 177.584 -0.004 0.000 1.077 21 A CA -0.238 51.779 52.037 -0.033 0.000 0.781 21 A CB 0.186 19.151 19.000 -0.059 0.000 1.020 21 A HN 0.400 nan 8.150 nan 0.000 0.494 22 R N 0.389 120.892 120.500 0.005 0.000 2.711 22 R HA 0.602 4.942 4.340 0.000 0.000 0.284 22 R C -1.136 175.177 176.300 0.022 0.000 0.968 22 R CA -0.496 55.619 56.100 0.024 0.000 0.924 22 R CB 1.357 31.680 30.300 0.037 0.000 1.162 22 R HN 0.680 nan 8.270 nan 0.000 0.465 23 I N 3.381 123.971 120.570 0.034 0.000 2.378 23 I HA 0.431 4.602 4.170 0.000 0.000 0.291 23 I C 0.103 176.253 176.117 0.055 0.000 0.992 23 I CA -0.618 60.703 61.300 0.035 0.000 1.154 23 I CB 1.506 39.526 38.000 0.034 0.000 1.315 23 I HN 0.291 nan 8.210 nan 0.000 0.448 24 I N 5.256 125.863 120.570 0.061 0.000 2.377 24 I HA 0.415 4.585 4.170 0.000 0.000 0.293 24 I C -0.675 175.494 176.117 0.087 0.000 0.987 24 I CA -0.440 60.918 61.300 0.096 0.000 1.185 24 I CB 1.599 39.682 38.000 0.140 0.000 1.341 24 I HN 0.532 nan 8.210 nan 0.000 0.455 25 C N 3.216 122.573 119.300 0.094 0.000 2.455 25 C HA 0.585 5.045 4.460 0.000 0.000 0.320 25 C C 0.624 175.677 174.990 0.106 0.000 1.226 25 C CA -0.647 58.421 59.018 0.084 0.000 1.569 25 C CB 1.433 29.212 27.740 0.066 0.000 2.200 25 C HN 0.799 nan 8.230 nan 0.000 0.491 26 T N 1.866 116.483 114.554 0.105 0.000 2.837 26 T HA 0.625 4.975 4.350 0.000 0.000 0.285 26 T C -0.358 174.413 174.700 0.118 0.000 0.984 26 T CA -0.421 61.758 62.100 0.131 0.000 1.049 26 T CB 0.296 69.249 68.868 0.142 0.000 0.947 26 T HN 0.425 nan 8.240 nan 0.000 0.472 27 I N 3.636 124.293 120.570 0.146 0.000 2.342 27 I HA 0.605 4.775 4.170 0.000 0.000 0.291 27 I C 0.944 177.177 176.117 0.193 0.000 1.010 27 I CA -0.329 61.054 61.300 0.137 0.000 1.308 27 I CB 0.330 38.399 38.000 0.115 0.000 1.400 27 I HN 1.015 nan 8.210 nan 0.000 0.488 28 G N 6.567 115.460 108.800 0.155 0.000 3.135 28 G HA2 0.525 4.485 3.960 0.000 0.000 0.278 28 G HA3 0.525 4.485 3.960 0.000 0.000 0.278 28 G C -2.451 172.559 174.900 0.183 0.000 1.302 28 G CA -0.622 44.593 45.100 0.192 0.000 0.880 28 G HN 0.285 nan 8.290 nan 0.000 0.574 29 P HA -0.006 nan 4.420 nan 0.000 0.221 29 P C 1.734 179.066 177.300 0.053 0.000 1.145 29 P CA 1.422 64.587 63.100 0.109 0.000 0.795 29 P CB 0.291 32.018 31.700 0.045 0.000 0.775 30 S N -1.820 113.899 115.700 0.033 0.000 2.446 30 S HA -0.015 4.455 4.470 0.000 0.000 0.225 30 S C 1.416 176.023 174.600 0.013 0.000 1.016 30 S CA 1.524 59.728 58.200 0.007 0.000 0.943 30 S CB -0.476 62.716 63.200 -0.013 0.000 0.786 30 S HN 0.337 nan 8.310 nan 0.000 0.508 31 T N -1.896 112.675 114.554 0.029 0.000 3.144 31 T HA 0.296 4.646 4.350 0.000 0.000 0.290 31 T C 1.027 175.738 174.700 0.018 0.000 0.966 31 T CA -0.375 61.740 62.100 0.024 0.000 0.907 31 T CB 0.184 69.072 68.868 0.033 0.000 1.152 31 T HN 0.120 nan 8.240 nan 0.000 0.532 32 Q N 2.243 122.051 119.800 0.012 0.000 2.172 32 Q HA 0.030 4.370 4.340 0.000 0.000 0.200 32 Q C 1.092 177.064 176.000 -0.048 0.000 0.964 32 Q CA 0.709 56.489 55.803 -0.039 0.000 0.855 32 Q CB 0.011 28.686 28.738 -0.106 0.000 0.918 32 Q HN 0.697 nan 8.270 nan 0.000 0.444 33 S N -0.564 115.120 115.700 -0.026 0.000 2.563 33 S HA -0.044 4.426 4.470 0.000 0.000 0.284 33 S C 1.101 175.690 174.600 -0.018 0.000 1.331 33 S CA -0.055 58.131 58.200 -0.023 0.000 1.047 33 S CB 1.434 64.626 63.200 -0.012 0.000 0.859 33 S HN 0.206 nan 8.310 nan 0.000 0.514 34 V N 2.020 121.923 119.914 -0.019 0.000 2.469 34 V HA -0.149 3.971 4.120 0.000 0.000 0.251 34 V C 2.541 178.631 176.094 -0.006 0.000 1.064 34 V CA 2.760 65.052 62.300 -0.013 0.000 1.066 34 V CB -1.011 30.803 31.823 -0.014 0.000 0.667 34 V HN 1.087 nan 8.190 nan 0.000 0.461 35 E N 0.718 120.915 120.200 -0.005 0.000 2.051 35 E HA -0.146 4.204 4.350 0.000 0.000 0.192 35 E C 2.082 178.684 176.600 0.002 0.000 0.991 35 E CA 2.049 58.449 56.400 -0.001 0.000 0.799 35 E CB -0.625 29.073 29.700 -0.002 0.000 0.748 35 E HN 0.651 nan 8.360 nan 0.000 0.449 36 A N 0.239 123.060 122.820 0.002 0.000 1.929 36 A HA -0.049 4.271 4.320 0.000 0.000 0.216 36 A C 2.285 179.876 177.584 0.011 0.000 1.176 36 A CA 1.115 53.156 52.037 0.006 0.000 0.628 36 A CB -0.623 18.380 19.000 0.005 0.000 0.816 36 A HN 0.337 nan 8.150 nan 0.000 0.444 37 L N -0.472 120.756 121.223 0.008 0.000 2.046 37 L HA -0.206 4.135 4.340 0.000 0.000 0.208 37 L C 2.570 179.449 176.870 0.014 0.000 1.077 37 L CA 1.516 56.363 54.840 0.012 0.000 0.747 37 L CB -0.382 41.680 42.059 0.005 0.000 0.896 37 L HN 0.342 nan 8.230 nan 0.000 0.432 38 K N -0.124 120.283 120.400 0.010 0.000 2.057 38 K HA -0.113 4.207 4.320 0.000 0.000 0.207 38 K C 2.134 178.744 176.600 0.017 0.000 1.049 38 K CA 1.381 57.676 56.287 0.012 0.000 0.931 38 K CB -0.504 32.001 32.500 0.008 0.000 0.714 38 K HN 0.407 nan 8.250 nan 0.000 0.440 39 G N 1.660 110.471 108.800 0.017 0.000 2.418 39 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 39 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 39 G C 1.483 176.400 174.900 0.028 0.000 1.158 39 G CA 0.426 45.539 45.100 0.022 0.000 0.771 39 G HN 0.071 nan 8.290 nan 0.000 0.545 40 L N 0.554 121.794 121.223 0.028 0.000 2.046 40 L HA 0.053 4.393 4.340 0.000 0.000 0.208 40 L C 2.805 179.696 176.870 0.035 0.000 1.077 40 L CA 1.198 56.059 54.840 0.034 0.000 0.747 40 L CB -0.419 41.660 42.059 0.034 0.000 0.896 40 L HN 0.234 nan 8.230 nan 0.000 0.432 41 I N -1.241 119.347 120.570 0.030 0.000 2.179 41 I HA -0.356 3.814 4.170 0.000 0.000 0.242 41 I C 2.413 178.550 176.117 0.033 0.000 1.088 41 I CA 1.291 62.610 61.300 0.032 0.000 1.357 41 I CB -0.260 37.756 38.000 0.026 0.000 1.051 41 I HN 0.365 nan 8.210 nan 0.000 0.409 42 Q N -0.158 119.659 119.800 0.029 0.000 2.224 42 Q HA -0.130 4.211 4.340 0.000 0.000 0.203 42 Q C 2.278 178.295 176.000 0.029 0.000 0.970 42 Q CA 1.428 57.247 55.803 0.028 0.000 0.865 42 Q CB -0.025 28.727 28.738 0.023 0.000 0.922 42 Q HN 0.418 nan 8.270 nan 0.000 0.445 43 S N -0.974 114.745 115.700 0.032 0.000 2.461 43 S HA 0.063 4.534 4.470 0.000 0.000 0.228 43 S C 1.109 175.730 174.600 0.035 0.000 1.005 43 S CA 0.855 59.076 58.200 0.034 0.000 0.942 43 S CB 0.528 63.754 63.200 0.043 0.000 0.776 43 S HN 0.614 nan 8.310 nan 0.000 0.514 44 G N 1.236 110.058 108.800 0.038 0.000 2.192 44 G HA2 -0.132 3.828 3.960 0.000 0.000 0.152 44 G HA3 -0.132 3.828 3.960 0.000 0.000 0.152 44 G C -0.204 174.722 174.900 0.043 0.000 1.057 44 G CA -0.420 44.704 45.100 0.040 0.000 0.748 44 G HN 0.354 nan 8.290 nan 0.000 0.488 45 M N 0.977 120.603 119.600 0.044 0.000 2.185 45 M HA 0.594 5.074 4.480 0.000 0.000 0.357 45 M C 0.977 177.306 176.300 0.047 0.000 1.260 45 M CA 0.152 55.480 55.300 0.047 0.000 1.124 45 M CB 1.136 33.763 32.600 0.046 0.000 1.600 45 M HN -0.016 nan 8.290 nan 0.000 0.467 46 S N 2.937 118.668 115.700 0.052 0.000 2.527 46 S HA 0.234 4.705 4.470 0.000 0.000 0.227 46 S C -0.181 174.448 174.600 0.049 0.000 1.059 46 S CA -0.224 58.007 58.200 0.051 0.000 0.919 46 S CB 0.636 63.869 63.200 0.055 0.000 0.805 46 S HN 0.640 nan 8.310 nan 0.000 0.500 47 V N 1.552 121.504 119.914 0.063 0.000 2.709 47 V HA 0.793 4.913 4.120 0.000 0.000 0.308 47 V C -0.614 175.524 176.094 0.072 0.000 1.062 47 V CA -1.199 61.141 62.300 0.067 0.000 0.901 47 V CB 1.444 33.335 31.823 0.114 0.000 1.003 47 V HN 0.256 nan 8.190 nan 0.000 0.425 48 A N 4.257 127.106 122.820 0.047 0.000 2.276 48 A HA 0.767 5.088 4.320 0.000 0.000 0.316 48 A C -0.063 177.555 177.584 0.057 0.000 1.229 48 A CA -0.564 51.508 52.037 0.059 0.000 0.851 48 A CB 0.537 19.563 19.000 0.043 0.000 1.165 48 A HN 0.887 nan 8.150 nan 0.000 0.513 49 R N 3.201 123.770 120.500 0.114 0.000 2.294 49 R HA 0.613 4.953 4.340 0.000 0.000 0.319 49 R C -0.972 175.426 176.300 0.163 0.000 0.984 49 R CA -0.326 55.858 56.100 0.139 0.000 0.861 49 R CB 0.673 31.142 30.300 0.283 0.000 1.104 49 R HN 0.767 nan 8.270 nan 0.000 0.451 50 M N 3.871 123.558 119.600 0.145 0.000 2.101 50 M HA 0.221 4.701 4.480 0.000 0.000 0.340 50 M C -0.454 175.975 176.300 0.214 0.000 1.057 50 M CA -0.817 54.599 55.300 0.192 0.000 0.984 50 M CB 1.628 34.342 32.600 0.189 0.000 1.560 50 M HN 0.435 nan 8.290 nan 0.000 0.435 51 N N 2.456 121.319 118.700 0.272 0.000 2.469 51 N HA 0.206 4.946 4.740 0.000 0.000 0.239 51 N C -0.405 175.287 175.510 0.303 0.000 1.053 51 N CA -0.154 53.090 53.050 0.322 0.000 0.937 51 N CB 0.258 38.976 38.487 0.385 0.000 1.163 51 N HN 0.459 nan 8.380 nan 0.000 0.509 52 F N 1.049 121.000 119.950 0.001 0.000 2.816 52 F HA 0.078 4.606 4.527 0.000 0.000 0.302 52 F C 2.025 177.873 175.800 0.079 0.000 1.178 52 F CA 0.206 58.226 58.000 0.033 0.000 1.421 52 F CB -0.029 38.954 39.000 -0.027 0.000 1.114 52 F HN 0.444 nan 8.300 nan 0.000 0.573 53 S N -1.826 113.954 115.700 0.132 0.000 2.436 53 S HA -0.031 4.439 4.470 0.000 0.000 0.228 53 S C 0.316 174.725 174.600 -0.319 0.000 1.014 53 S CA 0.589 58.720 58.200 -0.115 0.000 0.950 53 S CB -0.285 62.770 63.200 -0.243 0.000 0.784 53 S HN 0.383 nan 8.310 nan 0.000 0.504 54 H N -0.840 118.311 119.070 0.135 0.000 2.737 54 H HA 0.619 5.175 4.556 0.000 0.000 0.358 54 H C 0.866 176.188 175.328 -0.011 0.000 1.187 54 H CA -0.105 55.969 56.048 0.043 0.000 1.221 54 H CB 0.656 30.432 29.762 0.023 0.000 1.799 54 H HN 0.238 nan 8.280 nan 0.000 0.568 55 G N 0.234 108.967 108.800 -0.111 0.000 2.645 55 G HA2 -0.052 3.908 3.960 0.000 0.000 0.246 55 G HA3 -0.052 3.908 3.960 0.000 0.000 0.246 55 G C -0.222 174.541 174.900 -0.229 0.000 1.322 55 G CA -0.043 44.809 45.100 -0.414 0.000 0.898 55 G HN 1.198 nan 8.290 nan 0.000 0.573 56 S N -3.229 112.319 115.700 -0.253 0.000 2.720 56 S HA 0.650 5.120 4.470 0.000 0.000 0.287 56 S C 0.763 175.302 174.600 -0.102 0.000 1.168 56 S CA 0.341 58.472 58.200 -0.115 0.000 0.832 56 S CB 1.356 64.508 63.200 -0.080 0.000 1.166 56 S HN 0.870 nan 8.310 nan 0.000 0.493 57 H N 0.097 118.987 119.070 -0.299 0.000 2.422 57 H HA -0.087 4.469 4.556 0.000 0.000 0.298 57 H C 1.899 177.093 175.328 -0.223 0.000 1.098 57 H CA 1.836 57.564 56.048 -0.533 0.000 1.315 57 H CB 0.209 29.611 29.762 -0.600 0.000 1.382 57 H HN 0.781 nan 8.280 nan 0.000 0.523 58 E N 0.410 120.628 120.200 0.031 0.000 2.107 58 E HA -0.174 4.176 4.350 0.000 0.000 0.191 58 E C 1.880 178.505 176.600 0.040 0.000 0.982 58 E CA 0.470 56.907 56.400 0.061 0.000 0.809 58 E CB -0.005 29.722 29.700 0.045 0.000 0.756 58 E HN 0.441 nan 8.360 nan 0.000 0.459 59 Y N 0.735 120.940 120.300 -0.157 0.000 2.163 59 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 59 Y C 2.181 177.944 175.900 -0.229 0.000 1.136 59 Y CA 1.953 59.910 58.100 -0.239 0.000 1.147 59 Y CB -0.101 38.123 38.460 -0.393 0.000 0.987 59 Y HN 0.181 nan 8.280 nan 0.000 0.509 60 H N -0.937 118.135 119.070 0.004 0.000 2.495 60 H HA -0.090 4.466 4.556 0.000 0.000 0.287 60 H C 1.960 177.367 175.328 0.131 0.000 1.033 60 H CA 1.365 57.421 56.048 0.014 0.000 1.307 60 H CB -0.118 29.605 29.762 -0.065 0.000 1.401 60 H HN 0.388 nan 8.280 nan 0.000 0.555 61 Q N 0.812 120.785 119.800 0.288 0.000 2.119 61 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 61 Q C 2.018 178.064 176.000 0.076 0.000 0.972 61 Q CA 1.759 57.720 55.803 0.262 0.000 0.847 61 Q CB -0.135 28.780 28.738 0.294 0.000 0.903 61 Q HN 0.265 nan 8.270 nan 0.000 0.433 62 T N -0.354 114.182 114.554 -0.029 0.000 2.708 62 T HA -0.133 4.218 4.350 0.000 0.000 0.266 62 T C 1.688 176.321 174.700 -0.112 0.000 1.037 62 T CA 1.757 63.793 62.100 -0.106 0.000 1.146 62 T CB -0.608 68.130 68.868 -0.217 0.000 0.865 62 T HN 0.399 nan 8.240 nan 0.000 0.435 63 T N 2.233 116.702 114.554 -0.140 0.000 2.684 63 T HA -0.036 4.314 4.350 0.000 0.000 0.267 63 T C 1.981 176.685 174.700 0.006 0.000 1.036 63 T CA 1.086 63.148 62.100 -0.064 0.000 1.148 63 T CB -0.497 68.379 68.868 0.014 0.000 0.863 63 T HN 0.300 nan 8.240 nan 0.000 0.436 64 I N 1.593 122.192 120.570 0.048 0.000 2.127 64 I HA -0.240 3.930 4.170 0.000 0.000 0.241 64 I C 2.445 178.560 176.117 -0.003 0.000 1.075 64 I CA 1.161 62.480 61.300 0.030 0.000 1.334 64 I CB -0.373 37.648 38.000 0.036 0.000 1.040 64 I HN 0.198 nan 8.210 nan 0.000 0.405 65 N N 0.876 119.574 118.700 -0.004 0.000 2.142 65 N HA -0.144 4.596 4.740 0.000 0.000 0.186 65 N C 1.567 177.065 175.510 -0.020 0.000 1.023 65 N CA 1.266 54.307 53.050 -0.015 0.000 0.852 65 N CB -0.671 37.810 38.487 -0.011 0.000 0.998 65 N HN 0.350 nan 8.380 nan 0.000 0.424 66 N N 0.535 119.219 118.700 -0.026 0.000 2.188 66 N HA -0.045 4.695 4.740 0.000 0.000 0.184 66 N C 1.855 177.354 175.510 -0.019 0.000 1.018 66 N CA 0.336 53.370 53.050 -0.028 0.000 0.858 66 N CB -0.490 37.971 38.487 -0.042 0.000 0.989 66 N HN 0.011 nan 8.380 nan 0.000 0.426 67 V N 1.259 121.164 119.914 -0.014 0.000 2.295 67 V HA -0.178 3.942 4.120 0.000 0.000 0.246 67 V C 2.252 178.337 176.094 -0.014 0.000 1.049 67 V CA 1.551 63.846 62.300 -0.008 0.000 1.024 67 V CB -0.305 31.517 31.823 -0.001 0.000 0.648 67 V HN 0.267 nan 8.190 nan 0.000 0.447 68 R N -0.665 119.822 120.500 -0.021 0.000 2.115 68 R HA -0.168 4.172 4.340 0.000 0.000 0.230 68 R C 2.381 178.666 176.300 -0.025 0.000 1.111 68 R CA 1.354 57.437 56.100 -0.028 0.000 0.976 68 R CB -0.232 30.047 30.300 -0.035 0.000 0.870 68 R HN 0.576 nan 8.270 nan 0.000 0.445 69 Q N 0.136 119.924 119.800 -0.021 0.000 2.123 69 Q HA -0.073 4.267 4.340 0.000 0.000 0.199 69 Q C 1.986 177.978 176.000 -0.013 0.000 0.966 69 Q CA 1.279 57.071 55.803 -0.018 0.000 0.845 69 Q CB 0.060 28.788 28.738 -0.016 0.000 0.907 69 Q HN 0.340 nan 8.270 nan 0.000 0.439 70 A N 0.836 123.649 122.820 -0.011 0.000 1.873 70 A HA -0.102 4.218 4.320 0.000 0.000 0.215 70 A C 2.259 179.840 177.584 -0.004 0.000 1.186 70 A CA 1.659 53.693 52.037 -0.005 0.000 0.616 70 A CB -0.903 18.095 19.000 -0.002 0.000 0.823 70 A HN 0.509 nan 8.150 nan 0.000 0.442 71 A N -0.165 122.651 122.820 -0.007 0.000 1.902 71 A HA 0.167 4.488 4.320 0.000 0.000 0.217 71 A C 2.497 180.075 177.584 -0.011 0.000 1.181 71 A CA 2.089 54.122 52.037 -0.007 0.000 0.623 71 A CB -1.009 17.983 19.000 -0.014 0.000 0.818 71 A HN 1.068 nan 8.150 nan 0.000 0.443 72 A N -0.281 122.528 122.820 -0.018 0.000 1.933 72 A HA -0.169 4.151 4.320 0.000 0.000 0.218 72 A C 1.907 179.484 177.584 -0.011 0.000 1.175 72 A CA 1.653 53.678 52.037 -0.020 0.000 0.628 72 A CB -0.479 18.506 19.000 -0.025 0.000 0.814 72 A HN 0.640 nan 8.150 nan 0.000 0.444 73 E N -0.599 119.596 120.200 -0.007 0.000 2.208 73 E HA -0.013 4.337 4.350 0.000 0.000 0.193 73 E C 1.429 178.031 176.600 0.002 0.000 0.988 73 E CA 0.701 57.099 56.400 -0.003 0.000 0.828 73 E CB -0.105 29.593 29.700 -0.003 0.000 0.763 73 E HN 0.616 nan 8.360 nan 0.000 0.478 74 L N -0.696 120.530 121.223 0.005 0.000 2.585 74 L HA 0.209 4.550 4.340 0.000 0.000 0.226 74 L C 1.138 178.018 176.870 0.016 0.000 1.113 74 L CA 0.148 54.995 54.840 0.011 0.000 0.876 74 L CB 0.330 42.398 42.059 0.014 0.000 1.072 74 L HN 0.184 nan 8.230 nan 0.000 0.468 75 G N 1.436 110.243 108.800 0.011 0.000 2.246 75 G HA2 -0.230 3.730 3.960 0.000 0.000 0.273 75 G HA3 -0.230 3.730 3.960 0.000 0.000 0.273 75 G C 0.103 175.018 174.900 0.024 0.000 1.055 75 G CA 0.421 45.531 45.100 0.016 0.000 0.851 75 G HN 0.276 nan 8.290 nan 0.000 0.500 76 V N -4.061 115.863 119.914 0.017 0.000 3.158 76 V HA 0.841 4.961 4.120 0.000 0.000 0.315 76 V C -0.092 176.001 176.094 -0.002 0.000 1.148 76 V CA -1.847 60.466 62.300 0.022 0.000 1.042 76 V CB 2.126 33.970 31.823 0.035 0.000 1.101 76 V HN 0.131 nan 8.190 nan 0.000 0.448 77 N N 1.898 120.597 118.700 -0.002 0.000 2.476 77 N HA 0.545 5.285 4.740 0.000 0.000 0.257 77 N C -1.338 174.167 175.510 -0.008 0.000 0.970 77 N CA -0.273 52.763 53.050 -0.023 0.000 0.938 77 N CB 1.661 40.126 38.487 -0.038 0.000 1.144 77 N HN 0.560 nan 8.380 nan 0.000 0.500 78 I N 1.499 122.060 120.570 -0.014 0.000 2.378 78 I HA 0.353 4.523 4.170 0.000 0.000 0.291 78 I C 0.638 176.746 176.117 -0.015 0.000 0.992 78 I CA -1.143 60.155 61.300 -0.003 0.000 1.154 78 I CB 1.074 39.076 38.000 0.003 0.000 1.315 78 I HN 0.333 nan 8.210 nan 0.000 0.448 79 A N 7.565 130.380 122.820 -0.009 0.000 2.388 79 A HA 0.617 4.937 4.320 0.000 0.000 0.257 79 A C -0.094 177.467 177.584 -0.039 0.000 1.095 79 A CA -0.188 51.834 52.037 -0.026 0.000 0.791 79 A CB 0.198 19.189 19.000 -0.014 0.000 1.029 79 A HN 0.647 nan 8.150 nan 0.000 0.489 80 I N 1.664 122.193 120.570 -0.068 0.000 2.354 80 I HA 0.516 4.686 4.170 0.000 0.000 0.292 80 I C 0.470 176.487 176.117 -0.168 0.000 0.989 80 I CA -0.027 61.224 61.300 -0.082 0.000 1.188 80 I CB 1.800 39.763 38.000 -0.062 0.000 1.342 80 I HN 0.686 nan 8.210 nan 0.000 0.457 81 A N 7.244 129.923 122.820 -0.235 0.000 2.343 81 A HA 0.698 5.018 4.320 0.000 0.000 0.316 81 A C -1.070 176.284 177.584 -0.383 0.000 1.104 81 A CA -0.515 51.216 52.037 -0.511 0.000 0.768 81 A CB 1.272 19.637 19.000 -1.058 0.000 1.213 81 A HN 0.745 nan 8.150 nan 0.000 0.456 82 L N 2.784 123.771 121.223 -0.393 0.000 2.264 82 L HA 0.338 4.679 4.340 0.000 0.000 0.287 82 L C -0.656 176.077 176.870 -0.230 0.000 1.039 82 L CA -0.510 54.148 54.840 -0.305 0.000 0.829 82 L CB 0.719 42.519 42.059 -0.433 0.000 1.211 82 L HN 0.717 nan 8.230 nan 0.000 0.427 83 D N 3.757 124.144 120.400 -0.021 0.000 2.316 83 D HA 0.133 4.773 4.640 0.000 0.000 0.245 83 D C -0.240 176.121 176.300 0.100 0.000 1.171 83 D CA -0.115 53.974 54.000 0.148 0.000 0.856 83 D CB 1.237 42.208 40.800 0.284 0.000 1.090 83 D HN 0.478 nan 8.370 nan 0.000 0.476 84 T N 3.179 117.776 114.554 0.073 0.000 2.766 84 T HA 0.097 4.447 4.350 0.000 0.000 0.295 84 T C 1.613 176.404 174.700 0.152 0.000 1.024 84 T CA -0.488 61.650 62.100 0.063 0.000 1.018 84 T CB 1.600 70.499 68.868 0.053 0.000 1.002 84 T HN 0.309 nan 8.240 nan 0.000 0.532 85 K N 0.516 121.011 120.400 0.158 0.000 1.991 85 K HA 0.228 4.548 4.320 0.000 0.000 0.207 85 K C 1.344 178.063 176.600 0.198 0.000 1.045 85 K CA 0.951 57.340 56.287 0.169 0.000 0.937 85 K CB -0.632 31.952 32.500 0.141 0.000 0.720 85 K HN 0.940 nan 8.250 nan 0.000 0.438 86 G N 0.915 109.811 108.800 0.161 0.000 2.782 86 G HA2 -0.179 3.781 3.960 0.000 0.000 0.228 86 G HA3 -0.179 3.781 3.960 0.000 0.000 0.228 86 G C -2.629 172.328 174.900 0.095 0.000 1.372 86 G CA -0.538 44.667 45.100 0.174 0.000 0.862 86 G HN 0.112 nan 8.290 nan 0.000 0.547 87 P HA 0.226 nan 4.420 nan 0.000 0.252 87 P C -0.082 177.011 177.300 -0.345 0.000 1.694 87 P CA 0.755 63.807 63.100 -0.081 0.000 1.163 87 P CB -0.538 31.136 31.700 -0.045 0.000 1.934 88 E N 2.063 122.123 120.200 -0.234 0.000 2.320 88 E HA 0.667 5.017 4.350 0.000 0.000 0.264 88 E C -0.977 175.566 176.600 -0.095 0.000 0.923 88 E CA -1.248 54.959 56.400 -0.321 0.000 0.796 88 E CB 1.603 31.243 29.700 -0.100 0.000 1.262 88 E HN 0.069 nan 8.360 nan 0.000 0.428 89 I N 1.206 121.734 120.570 -0.069 0.000 2.433 89 I HA 0.484 4.654 4.170 0.000 0.000 0.292 89 I C -0.096 176.053 176.117 0.053 0.000 1.001 89 I CA -1.022 60.294 61.300 0.026 0.000 1.119 89 I CB 1.400 39.412 38.000 0.020 0.000 1.289 89 I HN 0.321 nan 8.210 nan 0.000 0.438 90 R N 2.869 123.408 120.500 0.065 0.000 2.807 90 R HA 0.543 4.883 4.340 0.000 0.000 0.276 90 R C -0.204 176.152 176.300 0.093 0.000 0.979 90 R CA -0.653 55.500 56.100 0.089 0.000 0.928 90 R CB 2.410 32.755 30.300 0.075 0.000 1.191 90 R HN 0.797 nan 8.270 nan 0.000 0.471 91 T N -1.583 113.057 114.554 0.143 0.000 2.729 91 T HA 0.435 4.786 4.350 0.000 0.000 0.298 91 T C 0.928 175.719 174.700 0.151 0.000 1.013 91 T CA -0.294 61.906 62.100 0.166 0.000 0.957 91 T CB 0.889 69.912 68.868 0.259 0.000 1.130 91 T HN 0.541 nan 8.240 nan 0.000 0.526 92 G N -0.849 108.030 108.800 0.131 0.000 2.574 92 G HA2 0.492 4.452 3.960 0.000 0.000 0.248 92 G HA3 0.492 4.452 3.960 0.000 0.000 0.248 92 G C -0.561 174.244 174.900 -0.158 0.000 1.422 92 G CA -0.846 44.313 45.100 0.098 0.000 1.051 92 G HN 0.823 nan 8.290 nan 0.000 0.560 93 Q N -1.107 118.593 119.800 -0.167 0.000 2.221 93 Q HA 0.490 4.830 4.340 0.000 0.000 0.242 93 Q C -1.438 174.346 176.000 -0.360 0.000 0.940 93 Q CA -0.148 55.563 55.803 -0.155 0.000 0.896 93 Q CB 1.789 30.506 28.738 -0.036 0.000 1.226 93 Q HN 0.348 nan 8.270 nan 0.000 0.463 94 F N -0.090 119.892 119.950 0.053 0.000 2.495 94 F HA 0.282 4.809 4.527 0.000 0.000 0.327 94 F C -0.122 175.699 175.800 0.036 0.000 1.103 94 F CA -1.101 56.927 58.000 0.046 0.000 0.949 94 F CB 1.256 40.255 39.000 -0.003 0.000 1.142 94 F HN 0.166 nan 8.300 nan 0.000 0.457 95 V N 3.546 123.587 119.914 0.212 0.000 2.644 95 V HA 0.252 4.372 4.120 0.000 0.000 0.305 95 V C 1.017 177.178 176.094 0.112 0.000 1.053 95 V CA 1.659 64.036 62.300 0.129 0.000 1.186 95 V CB -0.027 31.865 31.823 0.114 0.000 0.895 95 V HN 1.122 nan 8.190 nan 0.000 0.490 96 G N 4.151 112.995 108.800 0.073 0.000 5.045 96 G HA2 -0.146 3.814 3.960 0.000 0.000 0.229 96 G HA3 -0.146 3.814 3.960 0.000 0.000 0.229 96 G C 0.890 175.821 174.900 0.052 0.000 1.440 96 G CA 0.455 45.585 45.100 0.051 0.000 0.936 96 G HN 1.817 nan 8.290 nan 0.000 0.690 97 G N -0.266 108.576 108.800 0.070 0.000 4.264 97 G HA2 0.369 4.329 3.960 0.000 0.000 0.204 97 G HA3 0.369 4.329 3.960 0.000 0.000 0.204 97 G C -0.129 174.814 174.900 0.072 0.000 1.003 97 G CA 1.218 46.357 45.100 0.066 0.000 0.998 97 G HN 1.438 nan 8.290 nan 0.000 0.361 98 D N 0.248 120.642 120.400 -0.009 0.000 2.531 98 D HA 0.693 5.333 4.640 0.000 0.000 0.244 98 D C -0.630 175.513 176.300 -0.263 0.000 1.090 98 D CA -0.326 53.573 54.000 -0.169 0.000 0.989 98 D CB 2.035 42.733 40.800 -0.170 0.000 1.433 98 D HN 0.651 nan 8.370 nan 0.000 0.492 99 A N 0.412 122.910 122.820 -0.537 0.000 2.356 99 A HA 0.512 4.832 4.320 0.000 0.000 0.310 99 A C -0.783 176.591 177.584 -0.349 0.000 1.075 99 A CA -0.788 50.980 52.037 -0.447 0.000 0.746 99 A CB 1.568 20.150 19.000 -0.697 0.000 1.221 99 A HN 0.336 nan 8.150 nan 0.000 0.443 100 V N 4.626 124.422 119.914 -0.197 0.000 2.353 100 V HA 0.242 4.362 4.120 0.000 0.000 0.264 100 V C -0.193 175.836 176.094 -0.108 0.000 1.049 100 V CA -0.169 62.039 62.300 -0.152 0.000 0.896 100 V CB 0.506 32.271 31.823 -0.097 0.000 1.025 100 V HN 0.817 nan 8.190 nan 0.000 0.475 101 M N 4.561 124.091 119.600 -0.116 0.000 2.113 101 M HA 0.503 4.983 4.480 0.000 0.000 0.352 101 M C -0.067 176.220 176.300 -0.022 0.000 1.170 101 M CA -0.251 55.020 55.300 -0.049 0.000 1.053 101 M CB 0.714 33.293 32.600 -0.036 0.000 1.601 101 M HN 0.566 nan 8.290 nan 0.000 0.459 102 E N 1.321 121.516 120.200 -0.008 0.000 2.202 102 E HA 0.418 4.768 4.350 0.000 0.000 0.272 102 E C -0.428 176.173 176.600 0.001 0.000 0.951 102 E CA -0.854 55.543 56.400 -0.005 0.000 0.813 102 E CB 2.107 31.802 29.700 -0.007 0.000 1.151 102 E HN 0.414 nan 8.360 nan 0.000 0.398 103 R N 1.370 121.870 120.500 0.001 0.000 2.483 103 R HA 0.076 4.417 4.340 0.000 0.000 0.329 103 R C 0.644 176.942 176.300 -0.002 0.000 0.961 103 R CA 1.403 57.503 56.100 0.001 0.000 1.041 103 R CB -0.520 29.780 30.300 -0.000 0.000 0.930 103 R HN 0.868 nan 8.270 nan 0.000 0.413 104 G N 2.231 111.028 108.800 -0.004 0.000 2.232 104 G HA2 -0.290 3.670 3.960 0.000 0.000 0.226 104 G HA3 -0.290 3.670 3.960 0.000 0.000 0.226 104 G C 0.118 175.007 174.900 -0.018 0.000 0.996 104 G CA -0.106 44.988 45.100 -0.010 0.000 0.626 104 G HN 0.907 nan 8.290 nan 0.000 0.509 105 A N 0.430 123.241 122.820 -0.015 0.000 2.498 105 A HA 0.600 4.920 4.320 0.000 0.000 0.239 105 A C 0.736 178.289 177.584 -0.052 0.000 1.068 105 A CA 1.471 53.496 52.037 -0.020 0.000 0.766 105 A CB 0.406 19.404 19.000 -0.004 0.000 1.003 105 A HN 1.338 nan 8.150 nan 0.000 0.497 106 T N 1.531 116.035 114.554 -0.082 0.000 2.780 106 T HA 0.466 4.816 4.350 0.000 0.000 0.294 106 T C -0.081 174.440 174.700 -0.298 0.000 0.949 106 T CA 0.096 62.080 62.100 -0.193 0.000 1.074 106 T CB -0.913 67.839 68.868 -0.193 0.000 0.910 106 T HN 1.359 nan 8.240 nan 0.000 0.501 107 C N 4.694 123.752 119.300 -0.403 0.000 2.971 107 C HA 0.870 5.330 4.460 0.000 0.000 0.310 107 C C -1.620 172.983 174.990 -0.646 0.000 1.285 107 C CA -1.283 57.506 59.018 -0.382 0.000 1.593 107 C CB 0.365 28.096 27.740 -0.016 0.000 2.076 107 C HN 0.838 nan 8.230 nan 0.000 0.472 108 Y N 1.199 121.417 120.300 -0.136 0.000 2.361 108 Y HA 0.591 5.141 4.550 0.000 0.000 0.337 108 Y C 0.288 175.942 175.900 -0.411 0.000 0.965 108 Y CA -0.926 57.041 58.100 -0.222 0.000 1.091 108 Y CB 1.743 40.096 38.460 -0.177 0.000 1.182 108 Y HN 0.799 nan 8.280 nan 0.000 0.450 109 V N 0.019 119.757 119.914 -0.293 0.000 2.427 109 V HA 0.777 4.897 4.120 0.000 0.000 0.286 109 V C -0.204 175.753 176.094 -0.229 0.000 1.034 109 V CA -0.353 61.688 62.300 -0.432 0.000 0.893 109 V CB 1.331 32.904 31.823 -0.417 0.000 0.982 109 V HN 0.806 nan 8.190 nan 0.000 0.452 110 T N 2.469 116.905 114.554 -0.197 0.000 2.932 110 T HA 0.542 4.892 4.350 0.000 0.000 0.289 110 T C 0.769 175.475 174.700 0.010 0.000 1.039 110 T CA 0.289 62.338 62.100 -0.085 0.000 1.024 110 T CB 1.932 70.716 68.868 -0.140 0.000 1.090 110 T HN 0.914 nan 8.240 nan 0.000 0.496 111 T N 1.532 116.131 114.554 0.075 0.000 3.023 111 T HA 0.182 4.533 4.350 0.000 0.000 0.253 111 T C 0.222 175.127 174.700 0.342 0.000 1.038 111 T CA -0.274 61.909 62.100 0.138 0.000 0.962 111 T CB -0.066 68.845 68.868 0.073 0.000 1.018 111 T HN 0.628 nan 8.240 nan 0.000 0.521 112 D N 2.885 123.458 120.400 0.289 0.000 2.358 112 D HA 0.128 4.768 4.640 0.000 0.000 0.258 112 D C -1.769 174.642 176.300 0.185 0.000 1.223 112 D CA -2.139 52.009 54.000 0.246 0.000 0.886 112 D CB 1.370 42.319 40.800 0.247 0.000 1.120 112 D HN 0.007 nan 8.370 nan 0.000 0.482 113 P HA 0.002 nan 4.420 nan 0.000 0.234 113 P C 0.605 177.715 177.300 -0.316 0.000 1.167 113 P CA 0.491 63.371 63.100 -0.366 0.000 0.763 113 P CB 0.217 31.826 31.700 -0.152 0.000 0.835 114 A N -1.686 121.054 122.820 -0.134 0.000 2.168 114 A HA -0.008 4.312 4.320 0.000 0.000 0.215 114 A C 1.205 178.583 177.584 -0.344 0.000 1.152 114 A CA 0.773 52.685 52.037 -0.210 0.000 0.716 114 A CB -1.276 17.611 19.000 -0.189 0.000 0.794 114 A HN 0.139 nan 8.150 nan 0.000 0.465 115 F N -1.107 118.729 119.950 -0.190 0.000 2.647 115 F HA 0.378 4.905 4.527 0.000 0.000 0.300 115 F C 1.975 177.668 175.800 -0.179 0.000 1.106 115 F CA 0.180 58.111 58.000 -0.116 0.000 1.313 115 F CB 0.196 39.194 39.000 -0.002 0.000 1.007 115 F HN 0.220 nan 8.300 nan 0.000 0.536 116 A N 0.209 122.861 122.820 -0.279 0.000 2.014 116 A HA -0.154 4.166 4.320 0.000 0.000 0.218 116 A C 1.710 179.223 177.584 -0.118 0.000 1.163 116 A CA 2.038 53.882 52.037 -0.323 0.000 0.652 116 A CB -0.525 18.168 19.000 -0.512 0.000 0.808 116 A HN 0.496 nan 8.150 nan 0.000 0.449 117 D N -1.626 118.706 120.400 -0.113 0.000 2.431 117 D HA 0.085 4.725 4.640 0.000 0.000 0.227 117 D C 0.719 176.992 176.300 -0.046 0.000 1.030 117 D CA 0.234 54.188 54.000 -0.076 0.000 0.897 117 D CB -0.027 40.724 40.800 -0.081 0.000 1.058 117 D HN 0.118 nan 8.370 nan 0.000 0.500 118 K N 0.518 120.897 120.400 -0.036 0.000 2.267 118 K HA 0.602 4.922 4.320 0.000 0.000 0.282 118 K C -0.570 176.111 176.600 0.135 0.000 1.078 118 K CA -0.387 55.917 56.287 0.030 0.000 0.903 118 K CB 1.492 33.979 32.500 -0.022 0.000 1.111 118 K HN 0.239 nan 8.250 nan 0.000 0.475 119 G N 1.851 110.729 108.800 0.131 0.000 2.739 119 G HA2 0.368 4.328 3.960 0.000 0.000 0.292 119 G HA3 0.368 4.328 3.960 0.000 0.000 0.292 119 G C -0.501 174.619 174.900 0.367 0.000 1.444 119 G CA -0.439 44.783 45.100 0.203 0.000 1.144 119 G HN 0.486 nan 8.290 nan 0.000 0.550 120 T N -1.316 113.479 114.554 0.401 0.000 2.718 120 T HA 0.466 4.816 4.350 0.000 0.000 0.267 120 T C 1.544 176.468 174.700 0.373 0.000 0.957 120 T CA -0.314 61.994 62.100 0.346 0.000 1.025 120 T CB 1.526 70.526 68.868 0.220 0.000 1.355 120 T HN 0.586 nan 8.240 nan 0.000 0.572 121 K N 0.251 120.782 120.400 0.218 0.000 2.280 121 K HA -0.110 4.210 4.320 0.000 0.000 0.202 121 K C 0.901 177.651 176.600 0.250 0.000 1.047 121 K CA 1.650 58.046 56.287 0.181 0.000 0.942 121 K CB -0.322 32.226 32.500 0.080 0.000 0.739 121 K HN 0.435 nan 8.250 nan 0.000 0.457 122 D N 0.777 121.328 120.400 0.252 0.000 2.162 122 D HA -0.008 4.632 4.640 0.000 0.000 0.205 122 D C 0.209 176.698 176.300 0.315 0.000 0.964 122 D CA 0.984 55.134 54.000 0.251 0.000 0.847 122 D CB 0.290 41.223 40.800 0.222 0.000 0.988 122 D HN 0.176 nan 8.370 nan 0.000 0.480 123 K N -0.288 120.302 120.400 0.316 0.000 2.535 123 K HA 0.382 4.702 4.320 0.000 0.000 0.251 123 K C -1.734 175.050 176.600 0.306 0.000 0.942 123 K CA -0.610 55.798 56.287 0.202 0.000 0.798 123 K CB 1.552 34.084 32.500 0.054 0.000 1.267 123 K HN -0.066 nan 8.250 nan 0.000 0.434 124 F N 0.703 120.726 119.950 0.121 0.000 2.686 124 F HA 0.491 5.018 4.527 0.000 0.000 0.311 124 F C -1.770 174.090 175.800 0.099 0.000 1.128 124 F CA -1.302 56.752 58.000 0.091 0.000 0.946 124 F CB 0.583 39.645 39.000 0.103 0.000 1.336 124 F HN 0.392 nan 8.300 nan 0.000 0.457 125 Y N 2.271 122.666 120.300 0.158 0.000 2.320 125 Y HA 0.757 5.307 4.550 0.000 0.000 0.324 125 Y C -0.959 175.032 175.900 0.153 0.000 1.190 125 Y CA -1.415 56.736 58.100 0.085 0.000 1.215 125 Y CB 1.093 39.602 38.460 0.082 0.000 1.221 125 Y HN 0.624 nan 8.280 nan 0.000 0.486 126 I N 5.328 125.534 120.570 -0.606 0.000 2.478 126 I HA 0.161 4.331 4.170 0.000 0.000 0.287 126 I C -0.340 175.295 176.117 -0.803 0.000 1.042 126 I CA -0.697 60.331 61.300 -0.454 0.000 1.067 126 I CB 1.880 39.796 38.000 -0.140 0.000 1.233 126 I HN 0.710 nan 8.210 nan 0.000 0.431 127 D N 4.818 124.918 120.400 -0.501 0.000 2.352 127 D HA -0.173 4.467 4.640 0.000 0.000 0.232 127 D C 0.236 176.496 176.300 -0.066 0.000 1.055 127 D CA 0.203 54.032 54.000 -0.286 0.000 0.891 127 D CB -0.153 40.680 40.800 0.056 0.000 0.897 127 D HN 0.314 nan 8.370 nan 0.000 0.529 128 Y N 2.021 122.224 120.300 -0.163 0.000 2.465 128 Y HA 0.014 4.564 4.550 0.000 0.000 0.331 128 Y C 1.624 177.493 175.900 -0.050 0.000 1.102 128 Y CA -0.106 57.946 58.100 -0.081 0.000 1.358 128 Y CB 0.796 39.215 38.460 -0.069 0.000 1.213 128 Y HN -0.172 nan 8.280 nan 0.000 0.525 129 Q N 3.232 122.666 119.800 -0.609 0.000 2.047 129 Q HA -0.248 4.093 4.340 0.000 0.000 0.211 129 Q C -0.231 175.636 176.000 -0.222 0.000 1.005 129 Q CA 2.203 57.772 55.803 -0.391 0.000 0.866 129 Q CB -0.287 28.177 28.738 -0.457 0.000 0.938 129 Q HN 0.805 nan 8.270 nan 0.000 0.414 130 N N -0.860 117.697 118.700 -0.237 0.000 2.701 130 N HA 0.120 4.861 4.740 0.000 0.000 0.258 130 N C 0.372 176.055 175.510 0.287 0.000 1.262 130 N CA -0.058 53.016 53.050 0.040 0.000 0.780 130 N CB 0.303 38.797 38.487 0.011 0.000 1.380 130 N HN 0.128 nan 8.380 nan 0.000 0.548 131 L N -1.908 119.512 121.223 0.328 0.000 2.509 131 L HA 0.346 4.686 4.340 0.000 0.000 0.222 131 L C 1.300 178.245 176.870 0.125 0.000 1.123 131 L CA 0.196 55.185 54.840 0.248 0.000 0.856 131 L CB 0.002 42.145 42.059 0.139 0.000 0.985 131 L HN 0.107 nan 8.230 nan 0.000 0.456 132 S N 0.644 116.423 115.700 0.132 0.000 2.428 132 S HA -0.019 4.451 4.470 0.000 0.000 0.230 132 S C 1.846 176.538 174.600 0.154 0.000 1.014 132 S CA 1.089 59.391 58.200 0.169 0.000 0.957 132 S CB -0.083 63.223 63.200 0.176 0.000 0.784 132 S HN 0.484 nan 8.310 nan 0.000 0.499 133 K N 0.640 121.103 120.400 0.106 0.000 2.296 133 K HA 0.088 4.408 4.320 0.000 0.000 0.200 133 K C 1.715 178.359 176.600 0.073 0.000 1.048 133 K CA 0.586 56.917 56.287 0.072 0.000 0.966 133 K CB 0.021 32.557 32.500 0.060 0.000 0.754 133 K HN 0.186 nan 8.250 nan 0.000 0.466 134 V N 1.260 121.225 119.914 0.085 0.000 2.446 134 V HA -0.062 4.058 4.120 0.000 0.000 0.244 134 V C 1.020 177.130 176.094 0.026 0.000 1.039 134 V CA 0.635 62.962 62.300 0.046 0.000 1.045 134 V CB 0.137 31.963 31.823 0.005 0.000 0.681 134 V HN 0.101 nan 8.190 nan 0.000 0.459 135 V N -1.208 118.726 119.914 0.033 0.000 2.715 135 V HA 0.664 4.784 4.120 0.000 0.000 0.310 135 V C -0.391 175.735 176.094 0.053 0.000 1.054 135 V CA -1.001 61.308 62.300 0.014 0.000 0.928 135 V CB 1.807 33.613 31.823 -0.029 0.000 1.007 135 V HN 0.275 nan 8.190 nan 0.000 0.437 136 R N 2.306 122.824 120.500 0.029 0.000 2.893 136 R HA 0.609 4.949 4.340 0.000 0.000 0.245 136 R C -2.722 173.557 176.300 -0.035 0.000 1.192 136 R CA -2.168 53.977 56.100 0.074 0.000 1.077 136 R CB 1.292 31.630 30.300 0.063 0.000 1.253 136 R HN 0.491 nan 8.270 nan 0.000 0.505 137 P HA -0.037 nan 4.420 nan 0.000 0.264 137 P C 0.390 177.621 177.300 -0.115 0.000 1.183 137 P CA 1.184 64.230 63.100 -0.090 0.000 0.763 137 P CB 0.457 32.136 31.700 -0.035 0.000 0.807 138 G N 2.125 110.817 108.800 -0.180 0.000 2.254 138 G HA2 -0.223 3.737 3.960 0.000 0.000 0.225 138 G HA3 -0.223 3.737 3.960 0.000 0.000 0.225 138 G C 0.258 174.913 174.900 -0.408 0.000 1.003 138 G CA -0.320 44.632 45.100 -0.247 0.000 0.622 138 G HN 0.574 nan 8.290 nan 0.000 0.507 139 N N 0.024 118.538 118.700 -0.310 0.000 2.503 139 N HA 0.533 5.273 4.740 0.000 0.000 0.267 139 N C -0.451 174.821 175.510 -0.397 0.000 1.214 139 N CA -0.082 52.786 53.050 -0.303 0.000 0.959 139 N CB 0.374 38.785 38.487 -0.127 0.000 1.142 139 N HN 0.273 nan 8.380 nan 0.000 0.455 140 Y N 0.758 120.991 120.300 -0.111 0.000 2.352 140 Y HA 0.453 5.003 4.550 0.000 0.000 0.326 140 Y C 0.167 175.897 175.900 -0.283 0.000 1.166 140 Y CA -0.498 57.448 58.100 -0.258 0.000 1.182 140 Y CB 0.794 39.001 38.460 -0.422 0.000 1.216 140 Y HN 0.245 nan 8.280 nan 0.000 0.474 141 I N 3.474 123.957 120.570 -0.145 0.000 2.382 141 I HA 0.248 4.418 4.170 0.000 0.000 0.286 141 I C -1.292 174.737 176.117 -0.147 0.000 1.002 141 I CA -0.836 60.414 61.300 -0.083 0.000 1.135 141 I CB 0.924 38.916 38.000 -0.012 0.000 1.288 141 I HN 0.477 nan 8.210 nan 0.000 0.448 142 Y N 6.545 126.894 120.300 0.081 0.000 2.327 142 Y HA 0.493 5.044 4.550 0.000 0.000 0.336 142 Y C 0.155 176.105 175.900 0.082 0.000 1.035 142 Y CA -0.661 57.478 58.100 0.066 0.000 1.165 142 Y CB 0.934 39.420 38.460 0.044 0.000 1.181 142 Y HN 0.243 nan 8.280 nan 0.000 0.494 143 I N 2.663 123.357 120.570 0.207 0.000 2.509 143 I HA 0.191 4.361 4.170 0.000 0.000 0.293 143 I C -0.390 175.821 176.117 0.156 0.000 1.020 143 I CA -1.009 60.400 61.300 0.182 0.000 1.088 143 I CB 1.575 39.679 38.000 0.174 0.000 1.267 143 I HN 0.690 nan 8.210 nan 0.000 0.430 144 D N 4.712 125.208 120.400 0.161 0.000 3.187 144 D HA -0.196 4.444 4.640 0.000 0.000 0.244 144 D C -0.054 176.302 176.300 0.093 0.000 1.114 144 D CA 0.732 54.822 54.000 0.149 0.000 0.920 144 D CB -0.645 40.284 40.800 0.215 0.000 0.970 144 D HN 0.724 nan 8.370 nan 0.000 0.418 145 D N 0.654 121.114 120.400 0.101 0.000 2.811 145 D HA -0.173 4.467 4.640 0.000 0.000 0.231 145 D C 1.289 177.613 176.300 0.040 0.000 1.157 145 D CA 2.440 56.477 54.000 0.062 0.000 0.716 145 D CB -1.392 39.432 40.800 0.041 0.000 1.077 145 D HN 1.214 nan 8.370 nan 0.000 0.428 146 G N -1.015 107.839 108.800 0.090 0.000 2.155 146 G HA2 -0.390 3.570 3.960 0.000 0.000 0.257 146 G HA3 -0.390 3.570 3.960 0.000 0.000 0.257 146 G C 1.251 176.194 174.900 0.072 0.000 0.983 146 G CA 0.528 45.715 45.100 0.144 0.000 0.676 146 G HN 0.541 nan 8.290 nan 0.000 0.528 147 I N -0.832 119.716 120.570 -0.037 0.000 2.233 147 I HA 0.108 4.278 4.170 0.000 0.000 0.243 147 I C 1.541 177.556 176.117 -0.170 0.000 1.093 147 I CA 0.609 61.795 61.300 -0.190 0.000 1.380 147 I CB -0.109 37.610 38.000 -0.469 0.000 1.067 147 I HN 0.261 nan 8.210 nan 0.000 0.413 148 L N 1.618 122.789 121.223 -0.088 0.000 2.312 148 L HA 0.446 4.786 4.340 0.000 0.000 0.281 148 L C -0.554 176.333 176.870 0.028 0.000 1.070 148 L CA 0.159 55.013 54.840 0.023 0.000 0.805 148 L CB 0.782 42.930 42.059 0.149 0.000 1.174 148 L HN -0.030 nan 8.230 nan 0.000 0.434 149 I N 5.906 126.466 120.570 -0.016 0.000 2.465 149 I HA 0.355 4.526 4.170 0.000 0.000 0.291 149 I C -0.781 175.320 176.117 -0.026 0.000 1.014 149 I CA -0.573 60.669 61.300 -0.097 0.000 1.093 149 I CB 1.734 39.604 38.000 -0.217 0.000 1.267 149 I HN 0.489 nan 8.210 nan 0.000 0.431 150 L N 5.512 126.724 121.223 -0.019 0.000 2.334 150 L HA 0.554 4.894 4.340 0.000 0.000 0.272 150 L C -0.377 176.499 176.870 0.010 0.000 1.020 150 L CA -0.610 54.237 54.840 0.011 0.000 0.812 150 L CB 1.679 43.755 42.059 0.027 0.000 1.264 150 L HN 0.555 nan 8.230 nan 0.000 0.439 151 Q N 1.338 121.122 119.800 -0.027 0.000 2.290 151 Q HA 0.387 4.727 4.340 0.000 0.000 0.269 151 Q C -1.481 174.426 176.000 -0.154 0.000 1.016 151 Q CA -0.628 55.111 55.803 -0.107 0.000 0.754 151 Q CB 2.305 31.008 28.738 -0.060 0.000 1.247 151 Q HN 0.447 nan 8.270 nan 0.000 0.451 152 V N 4.557 124.351 119.914 -0.200 0.000 2.521 152 V HA -0.036 4.084 4.120 0.000 0.000 0.286 152 V C 0.546 176.534 176.094 -0.177 0.000 1.034 152 V CA 0.366 62.548 62.300 -0.197 0.000 1.045 152 V CB 1.237 32.925 31.823 -0.225 0.000 0.974 152 V HN 0.904 nan 8.190 nan 0.000 0.480 153 Q N 2.705 122.415 119.800 -0.150 0.000 2.274 153 Q HA 0.176 4.516 4.340 0.000 0.000 0.198 153 Q C 0.802 176.748 176.000 -0.091 0.000 0.955 153 Q CA 0.998 56.737 55.803 -0.108 0.000 0.859 153 Q CB 0.461 29.149 28.738 -0.084 0.000 0.956 153 Q HN 1.012 nan 8.270 nan 0.000 0.516 154 S N -1.437 114.201 115.700 -0.103 0.000 2.672 154 S HA 0.415 4.886 4.470 0.000 0.000 0.271 154 S C -1.214 173.306 174.600 -0.132 0.000 1.171 154 S CA -1.058 57.106 58.200 -0.059 0.000 0.817 154 S CB 0.760 63.970 63.200 0.018 0.000 1.150 154 S HN 0.188 nan 8.310 nan 0.000 0.478 155 H N 0.921 119.985 119.070 -0.010 0.000 2.552 155 H HA 0.376 4.932 4.556 0.000 0.000 0.311 155 H C 0.543 175.874 175.328 0.005 0.000 1.071 155 H CA -0.494 55.551 56.048 -0.005 0.000 1.307 155 H CB 1.237 30.993 29.762 -0.010 0.000 1.416 155 H HN 0.654 nan 8.280 nan 0.000 0.464 156 E N 2.020 122.279 120.200 0.098 0.000 2.016 156 E HA -0.088 4.262 4.350 0.000 0.000 0.190 156 E C 0.526 177.148 176.600 0.037 0.000 0.985 156 E CA 1.224 57.658 56.400 0.057 0.000 0.802 156 E CB 0.384 30.099 29.700 0.026 0.000 0.762 156 E HN 0.775 nan 8.360 nan 0.000 0.448 157 D N -1.696 118.726 120.400 0.038 0.000 2.837 157 D HA 0.085 4.725 4.640 0.000 0.000 0.294 157 D C 0.362 176.689 176.300 0.046 0.000 1.158 157 D CA -0.538 53.478 54.000 0.026 0.000 1.073 157 D CB 0.476 41.275 40.800 -0.002 0.000 1.419 157 D HN -0.167 nan 8.370 nan 0.000 0.584 158 E N -0.982 119.231 120.200 0.021 0.000 2.516 158 E HA -0.068 4.282 4.350 0.000 0.000 0.199 158 E C 0.741 177.363 176.600 0.038 0.000 1.069 158 E CA 0.732 57.144 56.400 0.019 0.000 0.876 158 E CB 0.202 29.901 29.700 -0.000 0.000 0.843 158 E HN 0.285 nan 8.360 nan 0.000 0.530 159 Q N -1.114 118.708 119.800 0.036 0.000 2.081 159 Q HA 0.122 4.462 4.340 0.000 0.000 0.220 159 Q C -0.650 175.357 176.000 0.011 0.000 0.775 159 Q CA 0.139 55.962 55.803 0.033 0.000 0.983 159 Q CB 1.972 30.729 28.738 0.032 0.000 1.188 159 Q HN -0.013 nan 8.270 nan 0.000 0.458 160 T N 0.833 115.391 114.554 0.006 0.000 2.893 160 T HA 0.609 4.960 4.350 0.000 0.000 0.293 160 T C -0.789 173.911 174.700 -0.000 0.000 1.027 160 T CA -0.459 61.624 62.100 -0.028 0.000 0.988 160 T CB 1.814 70.635 68.868 -0.078 0.000 1.043 160 T HN -0.012 nan 8.240 nan 0.000 0.461 161 L N 1.826 123.026 121.223 -0.038 0.000 2.346 161 L HA 0.541 4.881 4.340 0.000 0.000 0.274 161 L C 0.279 177.121 176.870 -0.046 0.000 1.007 161 L CA -0.846 53.939 54.840 -0.092 0.000 0.818 161 L CB 1.943 43.898 42.059 -0.173 0.000 1.284 161 L HN 0.622 nan 8.230 nan 0.000 0.424 162 E N 1.605 121.769 120.200 -0.060 0.000 2.227 162 E HA 0.442 4.792 4.350 0.000 0.000 0.282 162 E C -1.550 174.934 176.600 -0.193 0.000 1.015 162 E CA -0.461 55.872 56.400 -0.113 0.000 0.823 162 E CB 1.187 30.863 29.700 -0.039 0.000 1.081 162 E HN 0.583 nan 8.360 nan 0.000 0.396 163 C N 2.579 121.725 119.300 -0.256 0.000 2.797 163 C HA 0.457 4.917 4.460 0.000 0.000 0.306 163 C C -0.398 174.493 174.990 -0.165 0.000 1.207 163 C CA -0.690 58.216 59.018 -0.186 0.000 1.507 163 C CB 1.955 29.605 27.740 -0.150 0.000 2.028 163 C HN 0.677 nan 8.230 nan 0.000 0.475 164 T N 1.980 116.471 114.554 -0.105 0.000 2.758 164 T HA 0.349 4.699 4.350 0.000 0.000 0.285 164 T C -0.099 174.585 174.700 -0.027 0.000 0.981 164 T CA -0.194 61.864 62.100 -0.069 0.000 0.965 164 T CB 0.877 69.713 68.868 -0.053 0.000 0.927 164 T HN 0.462 nan 8.240 nan 0.000 0.448 165 V N 5.286 125.191 119.914 -0.016 0.000 2.390 165 V HA 0.056 4.176 4.120 0.000 0.000 0.260 165 V C 1.912 178.011 176.094 0.010 0.000 1.043 165 V CA 0.194 62.501 62.300 0.012 0.000 1.047 165 V CB -0.316 31.520 31.823 0.021 0.000 1.066 165 V HN 1.139 nan 8.190 nan 0.000 0.481 166 T N 1.555 116.118 114.554 0.015 0.000 3.055 166 T HA 0.003 4.353 4.350 0.000 0.000 0.265 166 T C 0.564 175.265 174.700 0.002 0.000 1.111 166 T CA 0.678 62.785 62.100 0.013 0.000 1.118 166 T CB -0.350 68.533 68.868 0.024 0.000 0.909 166 T HN 0.806 nan 8.240 nan 0.000 0.501 167 N N -0.656 118.047 118.700 0.005 0.000 2.494 167 N HA 0.426 5.166 4.740 0.000 0.000 0.270 167 N C -1.719 173.807 175.510 0.027 0.000 1.285 167 N CA -0.926 52.128 53.050 0.006 0.000 0.812 167 N CB 1.643 40.125 38.487 -0.009 0.000 1.557 167 N HN -0.110 nan 8.380 nan 0.000 0.487 168 S N 0.532 116.248 115.700 0.027 0.000 2.474 168 S HA 0.270 4.740 4.470 0.000 0.000 0.276 168 S C -1.048 173.610 174.600 0.097 0.000 1.227 168 S CA -0.132 58.090 58.200 0.036 0.000 1.050 168 S CB -0.405 62.802 63.200 0.012 0.000 0.939 168 S HN 0.688 nan 8.310 nan 0.000 0.490 169 H N 1.082 120.123 119.070 -0.049 0.000 3.129 169 H HA 0.305 4.861 4.556 0.000 0.000 0.342 169 H C -1.115 174.160 175.328 -0.089 0.000 1.092 169 H CA -0.319 55.694 56.048 -0.058 0.000 1.310 169 H CB 0.777 30.515 29.762 -0.042 0.000 1.932 169 H HN 0.457 nan 8.280 nan 0.000 0.507 170 T N 6.566 120.754 114.554 -0.609 0.000 2.749 170 T HA 0.436 4.786 4.350 0.000 0.000 0.295 170 T C 0.432 174.686 174.700 -0.743 0.000 0.936 170 T CA -0.419 61.359 62.100 -0.538 0.000 1.060 170 T CB -0.333 68.338 68.868 -0.329 0.000 0.904 170 T HN 0.482 nan 8.240 nan 0.000 0.500 171 I N -0.041 120.188 120.570 -0.568 0.000 2.562 171 I HA 0.772 4.943 4.170 0.000 0.000 0.301 171 I C 0.072 175.900 176.117 -0.482 0.000 1.003 171 I CA -0.785 60.232 61.300 -0.473 0.000 1.127 171 I CB 1.998 39.751 38.000 -0.412 0.000 1.304 171 I HN 0.353 nan 8.210 nan 0.000 0.446 172 S N 2.047 117.610 115.700 -0.229 0.000 2.768 172 S HA 0.329 4.799 4.470 0.000 0.000 0.300 172 S C -0.665 174.038 174.600 0.173 0.000 1.122 172 S CA -0.599 57.551 58.200 -0.083 0.000 0.995 172 S CB 0.915 64.102 63.200 -0.022 0.000 1.195 172 S HN 0.671 nan 8.310 nan 0.000 0.547 173 D N 2.257 122.822 120.400 0.274 0.000 2.472 173 D HA 0.067 4.708 4.640 0.000 0.000 0.237 173 D C 0.200 176.679 176.300 0.298 0.000 1.141 173 D CA 0.501 54.707 54.000 0.342 0.000 0.875 173 D CB 0.091 41.011 40.800 0.201 0.000 1.192 173 D HN 0.551 nan 8.370 nan 0.000 0.450 174 R N 0.030 120.679 120.500 0.249 0.000 2.788 174 R HA -0.285 4.055 4.340 0.000 0.000 0.258 174 R C -0.729 175.718 176.300 0.246 0.000 0.895 174 R CA 0.419 56.642 56.100 0.205 0.000 0.702 174 R CB -1.273 29.105 30.300 0.129 0.000 1.661 174 R HN 0.212 nan 8.270 nan 0.000 0.520 175 R N 1.688 122.339 120.500 0.252 0.000 2.404 175 R HA 0.383 4.723 4.340 0.000 0.000 0.291 175 R C 0.464 176.882 176.300 0.197 0.000 1.025 175 R CA 0.550 56.787 56.100 0.230 0.000 0.991 175 R CB 1.466 31.890 30.300 0.207 0.000 1.053 175 R HN 0.585 nan 8.270 nan 0.000 0.479 176 G N 2.058 110.974 108.800 0.193 0.000 2.334 176 G HA2 0.295 4.255 3.960 0.000 0.000 0.261 176 G HA3 0.295 4.255 3.960 0.000 0.000 0.261 176 G C -0.874 174.127 174.900 0.170 0.000 1.257 176 G CA -0.272 44.935 45.100 0.178 0.000 0.935 176 G HN 0.468 nan 8.290 nan 0.000 0.480 177 V N 3.612 123.613 119.914 0.144 0.000 2.417 177 V HA 0.547 4.668 4.120 0.000 0.000 0.291 177 V C -0.460 175.696 176.094 0.103 0.000 1.024 177 V CA -1.236 61.147 62.300 0.138 0.000 0.861 177 V CB 1.290 33.187 31.823 0.124 0.000 0.985 177 V HN 0.721 nan 8.190 nan 0.000 0.436 178 N N 6.243 125.034 118.700 0.152 0.000 2.314 178 N HA 0.546 5.286 4.740 0.000 0.000 0.304 178 N C -1.664 173.936 175.510 0.150 0.000 1.073 178 N CA -0.670 52.445 53.050 0.108 0.000 0.822 178 N CB 2.089 40.614 38.487 0.063 0.000 1.280 178 N HN 0.473 nan 8.380 nan 0.000 0.489 179 L N 3.379 124.631 121.223 0.048 0.000 2.490 179 L HA 0.404 4.744 4.340 0.000 0.000 0.256 179 L C -2.474 174.413 176.870 0.029 0.000 1.089 179 L CA -1.547 53.329 54.840 0.060 0.000 0.916 179 L CB 0.710 42.737 42.059 -0.052 0.000 1.188 179 L HN 0.250 nan 8.230 nan 0.000 0.476 180 P HA 0.361 nan 4.420 nan 0.000 0.276 180 P C 0.919 178.249 177.300 0.051 0.000 1.235 180 P CA 0.226 63.340 63.100 0.022 0.000 0.772 180 P CB 1.111 32.785 31.700 -0.044 0.000 0.871 181 G N 1.834 110.656 108.800 0.037 0.000 2.168 181 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 181 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 181 G C 0.862 175.766 174.900 0.007 0.000 0.997 181 G CA 0.277 45.385 45.100 0.014 0.000 0.708 181 G HN 0.567 nan 8.290 nan 0.000 0.520 182 C N -0.711 118.590 119.300 0.002 0.000 2.558 182 C HA 0.436 4.896 4.460 0.000 0.000 0.288 182 C C 0.977 175.955 174.990 -0.019 0.000 1.338 182 C CA 0.656 59.666 59.018 -0.012 0.000 1.760 182 C CB -0.487 27.231 27.740 -0.035 0.000 2.159 182 C HN 1.024 nan 8.230 nan 0.000 0.518 183 D N 0.177 120.565 120.400 -0.020 0.000 4.847 183 D HA -0.136 4.504 4.640 0.000 0.000 0.237 183 D C -0.414 175.883 176.300 -0.005 0.000 1.164 183 D CA 0.631 54.626 54.000 -0.009 0.000 1.196 183 D CB -0.380 40.420 40.800 0.000 0.000 0.717 183 D HN 0.400 nan 8.370 nan 0.000 0.348 184 V N 1.014 120.922 119.914 -0.010 0.000 2.567 184 V HA 0.599 4.719 4.120 0.000 0.000 0.289 184 V C 0.832 176.987 176.094 0.102 0.000 1.049 184 V CA -0.421 61.902 62.300 0.038 0.000 0.969 184 V CB 1.958 33.761 31.823 -0.033 0.000 0.995 184 V HN 0.474 nan 8.190 nan 0.000 0.471 185 D N 3.062 123.569 120.400 0.178 0.000 2.706 185 D HA 0.311 4.951 4.640 0.000 0.000 0.236 185 D C 0.221 176.567 176.300 0.075 0.000 1.231 185 D CA -0.060 54.001 54.000 0.101 0.000 0.828 185 D CB -0.372 40.477 40.800 0.081 0.000 1.015 185 D HN 0.652 nan 8.370 nan 0.000 0.484 186 L N 1.659 122.937 121.223 0.091 0.000 2.417 186 L HA 0.311 4.651 4.340 0.000 0.000 0.268 186 L C -1.503 175.385 176.870 0.031 0.000 1.158 186 L CA -1.476 53.394 54.840 0.051 0.000 0.819 186 L CB 0.338 42.429 42.059 0.053 0.000 1.112 186 L HN 0.045 nan 8.230 nan 0.000 0.458 187 P HA 0.074 nan 4.420 nan 0.000 0.272 187 P C 0.064 177.384 177.300 0.034 0.000 1.223 187 P CA -0.372 62.743 63.100 0.025 0.000 0.784 187 P CB 1.065 32.777 31.700 0.020 0.000 0.923 188 A N 2.407 125.249 122.820 0.037 0.000 1.883 188 A HA -0.060 4.260 4.320 0.000 0.000 0.217 188 A C 1.056 178.671 177.584 0.052 0.000 1.186 188 A CA 1.817 53.883 52.037 0.047 0.000 0.624 188 A CB -0.725 18.300 19.000 0.042 0.000 0.822 188 A HN 0.465 nan 8.150 nan 0.000 0.444 189 V N 1.053 120.992 119.914 0.043 0.000 2.447 189 V HA 0.524 4.644 4.120 0.000 0.000 0.292 189 V C 0.114 176.231 176.094 0.040 0.000 1.021 189 V CA -0.216 62.111 62.300 0.044 0.000 0.850 189 V CB 1.167 33.014 31.823 0.039 0.000 1.005 189 V HN 0.689 nan 8.190 nan 0.000 0.426 190 S N 5.838 121.565 115.700 0.044 0.000 2.634 190 S HA 0.600 5.070 4.470 0.000 0.000 0.261 190 S C 1.508 176.132 174.600 0.041 0.000 1.271 190 S CA 0.140 58.364 58.200 0.039 0.000 0.985 190 S CB 1.569 64.794 63.200 0.041 0.000 0.968 190 S HN 1.635 nan 8.310 nan 0.000 0.568 191 A N 0.816 123.657 122.820 0.035 0.000 1.930 191 A HA -0.023 4.297 4.320 0.000 0.000 0.217 191 A C 2.194 179.808 177.584 0.051 0.000 1.175 191 A CA 1.225 53.284 52.037 0.037 0.000 0.627 191 A CB -0.760 18.256 19.000 0.027 0.000 0.815 191 A HN 0.861 nan 8.150 nan 0.000 0.443 192 K N -0.402 120.032 120.400 0.057 0.000 2.097 192 K HA -0.133 4.187 4.320 0.000 0.000 0.205 192 K C 1.371 178.033 176.600 0.104 0.000 1.050 192 K CA 1.354 57.689 56.287 0.080 0.000 0.938 192 K CB -0.212 32.336 32.500 0.080 0.000 0.718 192 K HN 0.375 nan 8.250 nan 0.000 0.442 193 D N 0.451 120.901 120.400 0.083 0.000 2.117 193 D HA -0.147 4.493 4.640 0.000 0.000 0.197 193 D C 1.857 178.193 176.300 0.060 0.000 0.987 193 D CA 1.085 55.127 54.000 0.071 0.000 0.829 193 D CB -0.059 40.777 40.800 0.060 0.000 0.961 193 D HN 0.093 nan 8.370 nan 0.000 0.460 194 R N 0.204 120.740 120.500 0.061 0.000 2.148 194 R HA -0.036 4.304 4.340 0.000 0.000 0.227 194 R C 2.005 178.354 176.300 0.082 0.000 1.103 194 R CA 0.419 56.553 56.100 0.056 0.000 0.983 194 R CB 0.077 30.405 30.300 0.048 0.000 0.874 194 R HN 0.027 nan 8.270 nan 0.000 0.451 195 V N 0.769 120.751 119.914 0.113 0.000 2.488 195 V HA -0.166 3.954 4.120 0.000 0.000 0.246 195 V C 1.311 177.567 176.094 0.270 0.000 1.046 195 V CA 1.719 64.126 62.300 0.178 0.000 1.053 195 V CB -0.184 31.731 31.823 0.153 0.000 0.679 195 V HN 0.293 nan 8.190 nan 0.000 0.458 196 D N 0.069 120.602 120.400 0.222 0.000 2.183 196 D HA -0.060 4.580 4.640 0.000 0.000 0.203 196 D C 2.095 178.372 176.300 -0.039 0.000 0.969 196 D CA 0.962 55.037 54.000 0.125 0.000 0.842 196 D CB -0.065 40.770 40.800 0.058 0.000 0.957 196 D HN 0.329 nan 8.370 nan 0.000 0.484 197 L N 0.298 121.515 121.223 -0.011 0.000 2.072 197 L HA -0.162 4.178 4.340 0.000 0.000 0.205 197 L C 2.463 179.332 176.870 -0.002 0.000 1.079 197 L CA 0.804 55.620 54.840 -0.041 0.000 0.752 197 L CB -0.253 41.794 42.059 -0.021 0.000 0.906 197 L HN -0.043 nan 8.230 nan 0.000 0.436 198 Q N 0.175 120.011 119.800 0.061 0.000 2.124 198 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 198 Q C 2.032 178.086 176.000 0.091 0.000 0.977 198 Q CA 1.786 57.633 55.803 0.073 0.000 0.850 198 Q CB -0.495 28.304 28.738 0.101 0.000 0.901 198 Q HN 0.419 nan 8.270 nan 0.000 0.429 199 F N -0.102 119.838 119.950 -0.018 0.000 2.161 199 F HA -0.038 4.489 4.527 0.000 0.000 0.300 199 F C 1.823 177.566 175.800 -0.094 0.000 1.089 199 F CA 1.987 59.951 58.000 -0.060 0.000 1.282 199 F CB -0.660 38.205 39.000 -0.224 0.000 1.010 199 F HN 0.174 nan 8.300 nan 0.000 0.485 200 G N -0.212 108.512 108.800 -0.125 0.000 2.402 200 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 200 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 200 G C 1.705 176.486 174.900 -0.197 0.000 1.162 200 G CA 1.123 46.091 45.100 -0.221 0.000 0.777 200 G HN 0.341 nan 8.290 nan 0.000 0.539 201 V N 0.738 120.575 119.914 -0.128 0.000 2.358 201 V HA -0.155 3.965 4.120 0.000 0.000 0.246 201 V C 2.626 178.652 176.094 -0.115 0.000 1.047 201 V CA 2.135 64.376 62.300 -0.098 0.000 1.035 201 V CB -0.564 31.228 31.823 -0.052 0.000 0.658 201 V HN 0.445 nan 8.190 nan 0.000 0.452 202 E N -0.233 119.889 120.200 -0.130 0.000 2.110 202 E HA -0.210 4.140 4.350 0.000 0.000 0.193 202 E C 2.031 178.510 176.600 -0.202 0.000 0.988 202 E CA 1.015 57.334 56.400 -0.135 0.000 0.804 202 E CB -0.066 29.573 29.700 -0.103 0.000 0.745 202 E HN 0.508 nan 8.360 nan 0.000 0.458 203 Q N -0.701 118.901 119.800 -0.330 0.000 2.280 203 Q HA 0.104 4.444 4.340 0.000 0.000 0.201 203 Q C 0.607 176.474 176.000 -0.223 0.000 0.890 203 Q CA 0.511 56.110 55.803 -0.341 0.000 0.947 203 Q CB 1.187 29.562 28.738 -0.604 0.000 1.081 203 Q HN 0.359 nan 8.270 nan 0.000 0.502 204 G N 1.827 110.520 108.800 -0.179 0.000 2.323 204 G HA2 -0.275 3.686 3.960 0.000 0.000 0.292 204 G HA3 -0.275 3.686 3.960 0.000 0.000 0.292 204 G C 0.459 175.283 174.900 -0.127 0.000 1.040 204 G CA 0.430 45.453 45.100 -0.129 0.000 0.942 204 G HN 0.339 nan 8.290 nan 0.000 0.506 205 V N -3.018 116.806 119.914 -0.149 0.000 3.139 205 V HA 0.349 4.470 4.120 0.000 0.000 0.307 205 V C 1.164 177.185 176.094 -0.121 0.000 1.095 205 V CA 0.655 62.870 62.300 -0.140 0.000 1.160 205 V CB 1.018 32.740 31.823 -0.168 0.000 1.003 205 V HN 0.218 nan 8.190 nan 0.000 0.489 206 D N 2.504 122.833 120.400 -0.119 0.000 2.301 206 D HA 0.170 4.810 4.640 0.000 0.000 0.206 206 D C 0.647 176.889 176.300 -0.097 0.000 0.979 206 D CA 1.438 55.382 54.000 -0.094 0.000 0.874 206 D CB 0.450 41.203 40.800 -0.078 0.000 0.968 206 D HN 0.830 nan 8.370 nan 0.000 0.510 207 M N -0.768 118.741 119.600 -0.152 0.000 2.603 207 M HA 0.417 4.898 4.480 0.000 0.000 0.275 207 M C -1.919 174.236 176.300 -0.241 0.000 1.226 207 M CA -0.888 54.319 55.300 -0.154 0.000 0.870 207 M CB 2.694 35.220 32.600 -0.123 0.000 1.716 207 M HN -0.412 nan 8.290 nan 0.000 0.482 208 I N 2.560 123.046 120.570 -0.141 0.000 2.378 208 I HA 0.403 4.574 4.170 0.000 0.000 0.291 208 I C -1.248 174.907 176.117 0.065 0.000 0.992 208 I CA -0.423 60.806 61.300 -0.119 0.000 1.154 208 I CB 1.283 39.249 38.000 -0.057 0.000 1.315 208 I HN 0.619 nan 8.210 nan 0.000 0.448 209 F N 4.761 124.691 119.950 -0.034 0.000 2.351 209 F HA 0.408 4.935 4.527 0.000 0.000 0.362 209 F C 0.953 176.744 175.800 -0.015 0.000 1.131 209 F CA -1.423 56.566 58.000 -0.019 0.000 1.187 209 F CB 0.266 39.262 39.000 -0.006 0.000 1.434 209 F HN 0.461 nan 8.300 nan 0.000 0.553 210 A N 2.497 125.420 122.820 0.171 0.000 2.395 210 A HA 0.450 4.770 4.320 0.000 0.000 0.286 210 A C 0.602 178.238 177.584 0.087 0.000 1.193 210 A CA -0.223 51.876 52.037 0.103 0.000 0.852 210 A CB -0.155 18.890 19.000 0.076 0.000 1.118 210 A HN 0.521 nan 8.150 nan 0.000 0.524 211 S N 1.467 117.233 115.700 0.110 0.000 2.576 211 S HA 0.427 4.897 4.470 0.000 0.000 0.276 211 S C -0.028 174.687 174.600 0.193 0.000 1.339 211 S CA -0.055 58.199 58.200 0.090 0.000 1.039 211 S CB -0.284 63.032 63.200 0.194 0.000 0.902 211 S HN 0.750 nan 8.310 nan 0.000 0.516 212 F N -0.033 119.939 119.950 0.037 0.000 3.039 212 F HA -0.158 4.369 4.527 0.000 0.000 0.287 212 F C 0.146 175.964 175.800 0.031 0.000 0.956 212 F CA -0.196 57.824 58.000 0.032 0.000 0.971 212 F CB -1.469 37.555 39.000 0.040 0.000 0.943 212 F HN 0.392 nan 8.300 nan 0.000 0.766 213 I N 1.661 122.300 120.570 0.116 0.000 2.517 213 I HA 0.051 4.221 4.170 0.000 0.000 0.285 213 I C 1.564 177.732 176.117 0.085 0.000 1.106 213 I CA 0.546 61.900 61.300 0.089 0.000 1.402 213 I CB 1.044 39.074 38.000 0.049 0.000 1.399 213 I HN 0.475 nan 8.210 nan 0.000 0.535 214 R N 3.859 124.411 120.500 0.088 0.000 2.394 214 R HA 0.224 4.564 4.340 0.000 0.000 0.220 214 R C 0.068 176.402 176.300 0.057 0.000 0.887 214 R CA -0.104 56.045 56.100 0.081 0.000 1.034 214 R CB 0.523 30.879 30.300 0.094 0.000 1.179 214 R HN 0.600 nan 8.270 nan 0.000 0.561 215 S N -1.366 114.363 115.700 0.049 0.000 2.570 215 S HA 0.616 5.086 4.470 0.000 0.000 0.270 215 S C 0.433 175.052 174.600 0.031 0.000 1.149 215 S CA -0.507 57.715 58.200 0.036 0.000 0.837 215 S CB 1.740 64.961 63.200 0.034 0.000 1.124 215 S HN 0.080 nan 8.310 nan 0.000 0.465 216 A N 0.732 123.566 122.820 0.024 0.000 1.972 216 A HA -0.041 4.279 4.320 0.000 0.000 0.219 216 A C 1.901 179.497 177.584 0.020 0.000 1.169 216 A CA 1.747 53.795 52.037 0.020 0.000 0.635 216 A CB -0.948 18.060 19.000 0.014 0.000 0.810 216 A HN 0.960 nan 8.150 nan 0.000 0.446 217 E N -0.431 119.781 120.200 0.021 0.000 2.077 217 E HA -0.277 4.073 4.350 0.000 0.000 0.193 217 E C 2.188 178.803 176.600 0.025 0.000 0.989 217 E CA 1.348 57.761 56.400 0.021 0.000 0.800 217 E CB -0.188 29.524 29.700 0.020 0.000 0.746 217 E HN 0.781 nan 8.360 nan 0.000 0.452 218 Q N 0.291 120.110 119.800 0.031 0.000 2.096 218 Q HA -0.167 4.174 4.340 0.000 0.000 0.204 218 Q C 2.197 178.218 176.000 0.035 0.000 0.982 218 Q CA 1.920 57.745 55.803 0.037 0.000 0.850 218 Q CB 0.099 28.866 28.738 0.049 0.000 0.901 218 Q HN 0.236 nan 8.270 nan 0.000 0.422 219 V N 0.276 120.210 119.914 0.032 0.000 2.343 219 V HA -0.215 3.905 4.120 0.000 0.000 0.247 219 V C 2.333 178.441 176.094 0.024 0.000 1.051 219 V CA 1.873 64.190 62.300 0.029 0.000 1.036 219 V CB -1.285 30.554 31.823 0.026 0.000 0.654 219 V HN 0.605 nan 8.190 nan 0.000 0.451 220 G N -0.433 108.379 108.800 0.021 0.000 2.432 220 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 220 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 220 G C 1.223 176.134 174.900 0.018 0.000 1.135 220 G CA 0.907 46.018 45.100 0.017 0.000 0.767 220 G HN 0.493 nan 8.290 nan 0.000 0.550 221 D N 0.182 120.594 120.400 0.021 0.000 2.144 221 D HA -0.066 4.574 4.640 0.000 0.000 0.200 221 D C 2.742 179.055 176.300 0.022 0.000 0.978 221 D CA 0.489 54.502 54.000 0.022 0.000 0.833 221 D CB -0.181 40.634 40.800 0.025 0.000 0.961 221 D HN 0.212 nan 8.370 nan 0.000 0.470 222 V N 0.637 120.565 119.914 0.023 0.000 2.358 222 V HA -0.181 3.939 4.120 0.000 0.000 0.246 222 V C 2.513 178.615 176.094 0.012 0.000 1.047 222 V CA 1.406 63.718 62.300 0.020 0.000 1.035 222 V CB -0.360 31.477 31.823 0.024 0.000 0.658 222 V HN 0.086 nan 8.190 nan 0.000 0.452 223 R N 0.276 120.784 120.500 0.013 0.000 2.075 223 R HA -0.153 4.187 4.340 0.000 0.000 0.232 223 R C 2.363 178.668 176.300 0.008 0.000 1.126 223 R CA 1.539 57.645 56.100 0.009 0.000 0.963 223 R CB -0.146 30.161 30.300 0.011 0.000 0.858 223 R HN 0.432 nan 8.270 nan 0.000 0.435 224 K N -0.191 120.215 120.400 0.011 0.000 2.057 224 K HA -0.092 4.228 4.320 0.000 0.000 0.207 224 K C 2.031 178.638 176.600 0.011 0.000 1.049 224 K CA 1.442 57.736 56.287 0.011 0.000 0.931 224 K CB -0.125 32.383 32.500 0.013 0.000 0.714 224 K HN 0.232 nan 8.250 nan 0.000 0.440 225 A N 1.105 123.932 122.820 0.012 0.000 1.933 225 A HA -0.121 4.200 4.320 0.000 0.000 0.218 225 A C 2.058 179.647 177.584 0.008 0.000 1.175 225 A CA 1.218 53.263 52.037 0.013 0.000 0.628 225 A CB -0.558 18.452 19.000 0.016 0.000 0.814 225 A HN 0.165 nan 8.150 nan 0.000 0.444 226 L N -1.296 119.928 121.223 0.001 0.000 2.141 226 L HA 0.123 4.463 4.340 0.000 0.000 0.209 226 L C 1.625 178.492 176.870 -0.004 0.000 1.094 226 L CA 0.592 55.428 54.840 -0.007 0.000 0.763 226 L CB -1.083 40.967 42.059 -0.015 0.000 0.908 226 L HN 0.679 nan 8.230 nan 0.000 0.437 227 G N -0.509 108.291 108.800 0.001 0.000 2.741 227 G HA2 -0.231 3.729 3.960 0.000 0.000 0.222 227 G HA3 -0.231 3.729 3.960 0.000 0.000 0.222 227 G C -2.149 172.752 174.900 0.001 0.000 1.364 227 G CA -0.252 44.849 45.100 0.003 0.000 0.866 227 G HN 0.063 nan 8.290 nan 0.000 0.555 228 P HA 0.046 nan 4.420 nan 0.000 0.221 228 P C 1.817 179.116 177.300 -0.001 0.000 1.150 228 P CA 1.303 64.405 63.100 0.002 0.000 0.800 228 P CB 0.112 31.814 31.700 0.004 0.000 0.787 229 K N -0.528 119.870 120.400 -0.004 0.000 2.155 229 K HA 0.064 4.384 4.320 0.000 0.000 0.203 229 K C 1.758 178.348 176.600 -0.016 0.000 1.052 229 K CA 1.250 57.532 56.287 -0.009 0.000 0.948 229 K CB -0.808 31.685 32.500 -0.011 0.000 0.728 229 K HN 0.142 nan 8.250 nan 0.000 0.448 230 G N 1.401 110.191 108.800 -0.017 0.000 3.609 230 G HA2 -0.025 3.936 3.960 0.000 0.000 0.280 230 G HA3 -0.025 3.936 3.960 0.000 0.000 0.280 230 G C 1.168 176.058 174.900 -0.016 0.000 1.155 230 G CA -0.354 44.731 45.100 -0.024 0.000 0.876 230 G HN 0.298 nan 8.290 nan 0.000 0.535 231 R N -0.557 119.938 120.500 -0.008 0.000 2.115 231 R HA 0.030 4.370 4.340 0.000 0.000 0.230 231 R C 0.721 177.020 176.300 -0.001 0.000 1.111 231 R CA 1.331 57.430 56.100 -0.002 0.000 0.976 231 R CB -0.080 30.221 30.300 0.003 0.000 0.870 231 R HN 0.008 nan 8.270 nan 0.000 0.445 232 D N 0.866 121.264 120.400 -0.004 0.000 2.340 232 D HA 0.158 4.798 4.640 0.000 0.000 0.220 232 D C 0.238 176.533 176.300 -0.010 0.000 1.039 232 D CA 0.210 54.209 54.000 -0.001 0.000 0.866 232 D CB 0.178 40.979 40.800 0.002 0.000 0.913 232 D HN 0.271 nan 8.370 nan 0.000 0.523 233 I N 1.726 122.284 120.570 -0.019 0.000 2.436 233 I HA 0.020 4.190 4.170 0.000 0.000 0.289 233 I C 0.869 176.974 176.117 -0.019 0.000 1.083 233 I CA -0.119 61.163 61.300 -0.032 0.000 1.372 233 I CB 0.453 38.423 38.000 -0.050 0.000 1.408 233 I HN -0.309 nan 8.210 nan 0.000 0.516 234 M N 7.086 126.678 119.600 -0.013 0.000 2.239 234 M HA 0.230 4.710 4.480 0.000 0.000 0.348 234 M C -0.287 176.024 176.300 0.018 0.000 1.239 234 M CA 0.500 55.806 55.300 0.010 0.000 1.114 234 M CB 0.417 33.032 32.600 0.025 0.000 1.641 234 M HN 0.429 nan 8.290 nan 0.000 0.453 235 I N 4.881 125.471 120.570 0.033 0.000 2.330 235 I HA 0.282 4.452 4.170 0.000 0.000 0.286 235 I C -0.494 175.670 176.117 0.078 0.000 1.025 235 I CA -0.609 60.721 61.300 0.049 0.000 1.197 235 I CB 0.800 38.819 38.000 0.032 0.000 1.358 235 I HN 0.450 nan 8.210 nan 0.000 0.467 236 I N 5.671 126.325 120.570 0.140 0.000 2.304 236 I HA 0.195 4.365 4.170 0.000 0.000 0.291 236 I C 0.047 176.221 176.117 0.095 0.000 1.018 236 I CA -0.587 60.797 61.300 0.140 0.000 1.260 236 I CB 1.086 39.237 38.000 0.252 0.000 1.390 236 I HN 0.533 nan 8.210 nan 0.000 0.475 237 C N 6.646 125.966 119.300 0.035 0.000 2.303 237 C HA 0.255 4.715 4.460 0.000 0.000 0.341 237 C C 0.928 175.898 174.990 -0.033 0.000 1.244 237 C CA -0.910 58.117 59.018 0.014 0.000 1.765 237 C CB -0.564 27.184 27.740 0.014 0.000 2.379 237 C HN 0.596 nan 8.230 nan 0.000 0.530 238 K N 3.801 124.172 120.400 -0.049 0.000 2.316 238 K HA 0.365 4.685 4.320 0.000 0.000 0.289 238 K C -0.274 176.251 176.600 -0.125 0.000 1.070 238 K CA -0.045 56.171 56.287 -0.119 0.000 0.928 238 K CB 0.437 32.847 32.500 -0.150 0.000 1.039 238 K HN 0.510 nan 8.250 nan 0.000 0.480 239 I N 4.372 124.867 120.570 -0.125 0.000 2.297 239 I HA 0.059 4.230 4.170 0.000 0.000 0.291 239 I C 0.823 176.848 176.117 -0.154 0.000 1.033 239 I CA 0.113 61.350 61.300 -0.105 0.000 1.253 239 I CB 0.560 38.518 38.000 -0.069 0.000 1.396 239 I HN 0.802 nan 8.210 nan 0.000 0.476 240 E N 4.059 124.149 120.200 -0.183 0.000 2.794 240 E HA 0.133 4.483 4.350 0.000 0.000 0.203 240 E C -0.432 176.129 176.600 -0.065 0.000 0.953 240 E CA -0.453 55.808 56.400 -0.231 0.000 1.284 240 E CB 0.325 29.711 29.700 -0.523 0.000 1.077 240 E HN 0.635 nan 8.360 nan 0.000 0.508 241 N N -0.758 117.962 118.700 0.034 0.000 3.102 241 N HA 0.143 4.883 4.740 0.000 0.000 0.299 241 N C 0.433 175.989 175.510 0.078 0.000 1.482 241 N CA -0.737 52.385 53.050 0.121 0.000 0.785 241 N CB 0.429 39.071 38.487 0.258 0.000 1.680 241 N HN -0.158 nan 8.380 nan 0.000 0.594 242 H N -0.264 118.830 119.070 0.040 0.000 2.270 242 H HA -0.092 4.465 4.556 0.000 0.000 0.299 242 H C 1.389 176.729 175.328 0.019 0.000 1.077 242 H CA 2.696 58.755 56.048 0.019 0.000 1.294 242 H CB 0.174 29.944 29.762 0.014 0.000 1.371 242 H HN 0.776 nan 8.280 nan 0.000 0.491 243 Q N -0.480 119.446 119.800 0.211 0.000 2.297 243 Q HA -0.013 4.327 4.340 0.000 0.000 0.204 243 Q C 2.359 178.412 176.000 0.088 0.000 0.962 243 Q CA 1.036 56.916 55.803 0.128 0.000 0.879 243 Q CB -0.355 28.434 28.738 0.085 0.000 0.947 243 Q HN 0.337 nan 8.270 nan 0.000 0.462 244 G N 1.624 110.473 108.800 0.082 0.000 2.421 244 G HA2 -0.212 3.749 3.960 0.000 0.000 0.216 244 G HA3 -0.212 3.749 3.960 0.000 0.000 0.216 244 G C 1.526 176.441 174.900 0.024 0.000 1.171 244 G CA 1.050 46.180 45.100 0.049 0.000 0.775 244 G HN 0.242 nan 8.290 nan 0.000 0.543 245 V N 0.482 120.404 119.914 0.013 0.000 2.343 245 V HA -0.255 3.866 4.120 0.000 0.000 0.247 245 V C 2.760 178.862 176.094 0.014 0.000 1.051 245 V CA 2.310 64.606 62.300 -0.008 0.000 1.036 245 V CB -0.594 31.200 31.823 -0.049 0.000 0.654 245 V HN 0.479 nan 8.190 nan 0.000 0.451 246 Q N 0.293 120.121 119.800 0.047 0.000 2.084 246 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 246 Q C 1.323 177.343 176.000 0.032 0.000 0.978 246 Q CA 1.609 57.444 55.803 0.053 0.000 0.844 246 Q CB -0.026 28.763 28.738 0.085 0.000 0.898 246 Q HN 0.638 nan 8.270 nan 0.000 0.426 247 N N 0.604 119.323 118.700 0.031 0.000 2.327 247 N HA 0.001 4.741 4.740 0.000 0.000 0.231 247 N C 0.954 176.473 175.510 0.014 0.000 1.130 247 N CA 0.040 53.103 53.050 0.022 0.000 0.845 247 N CB 0.393 38.895 38.487 0.026 0.000 1.073 247 N HN 0.255 nan 8.380 nan 0.000 0.496 248 I N 1.494 122.070 120.570 0.009 0.000 2.264 248 I HA -0.257 3.913 4.170 0.000 0.000 0.248 248 I C 1.418 177.535 176.117 0.000 0.000 1.111 248 I CA 1.616 62.917 61.300 0.002 0.000 1.382 248 I CB 0.026 38.023 38.000 -0.006 0.000 1.060 248 I HN 0.006 nan 8.210 nan 0.000 0.418 249 D N -0.129 120.271 120.400 -0.000 0.000 2.097 249 D HA -0.165 4.475 4.640 0.000 0.000 0.195 249 D C 2.465 178.764 176.300 -0.001 0.000 0.989 249 D CA 1.895 55.894 54.000 -0.003 0.000 0.827 249 D CB -0.399 40.398 40.800 -0.004 0.000 0.966 249 D HN 0.524 nan 8.370 nan 0.000 0.456 250 S N 0.299 116.000 115.700 0.002 0.000 2.387 250 S HA -0.064 4.406 4.470 0.000 0.000 0.226 250 S C 2.314 176.918 174.600 0.006 0.000 1.026 250 S CA 0.353 58.555 58.200 0.003 0.000 0.972 250 S CB -0.604 62.599 63.200 0.006 0.000 0.814 250 S HN 0.216 nan 8.310 nan 0.000 0.477 251 I N 1.563 122.138 120.570 0.009 0.000 2.179 251 I HA -0.152 4.018 4.170 0.000 0.000 0.242 251 I C 2.444 178.565 176.117 0.008 0.000 1.088 251 I CA 1.390 62.696 61.300 0.011 0.000 1.357 251 I CB -0.439 37.569 38.000 0.012 0.000 1.051 251 I HN 0.269 nan 8.210 nan 0.000 0.409 252 I N 0.478 121.050 120.570 0.004 0.000 2.208 252 I HA -0.306 3.864 4.170 0.000 0.000 0.245 252 I C 2.599 178.718 176.117 0.004 0.000 1.097 252 I CA 1.392 62.693 61.300 0.002 0.000 1.363 252 I CB -0.281 37.718 38.000 -0.002 0.000 1.051 252 I HN 0.222 nan 8.210 nan 0.000 0.413 253 E N 0.881 121.082 120.200 0.002 0.000 2.118 253 E HA -0.231 4.119 4.350 0.000 0.000 0.195 253 E C 2.003 178.606 176.600 0.005 0.000 0.992 253 E CA 1.421 57.822 56.400 0.001 0.000 0.804 253 E CB 0.035 29.733 29.700 -0.003 0.000 0.741 253 E HN 0.336 nan 8.360 nan 0.000 0.458 254 E N 0.076 120.281 120.200 0.008 0.000 2.190 254 E HA 0.025 4.375 4.350 0.000 0.000 0.191 254 E C 0.972 177.581 176.600 0.014 0.000 0.978 254 E CA 0.618 57.025 56.400 0.011 0.000 0.839 254 E CB -0.214 29.494 29.700 0.012 0.000 0.787 254 E HN 0.268 nan 8.360 nan 0.000 0.473 255 S N 0.710 116.419 115.700 0.015 0.000 2.634 255 S HA 0.138 4.608 4.470 0.000 0.000 0.261 255 S C 0.597 175.209 174.600 0.021 0.000 1.271 255 S CA -0.484 57.728 58.200 0.020 0.000 0.985 255 S CB 1.037 64.249 63.200 0.020 0.000 0.968 255 S HN -0.120 nan 8.310 nan 0.000 0.568 256 D N 0.115 120.532 120.400 0.028 0.000 2.369 256 D HA 0.357 4.997 4.640 0.000 0.000 0.211 256 D C 0.733 177.053 176.300 0.033 0.000 1.077 256 D CA 0.655 54.673 54.000 0.030 0.000 0.842 256 D CB 0.558 41.379 40.800 0.034 0.000 0.947 256 D HN 0.807 nan 8.370 nan 0.000 0.509 257 G N 0.267 109.085 108.800 0.030 0.000 2.321 257 G HA2 0.308 4.269 3.960 0.000 0.000 0.298 257 G HA3 0.308 4.269 3.960 0.000 0.000 0.298 257 G C -1.945 172.959 174.900 0.007 0.000 1.385 257 G CA -0.745 44.368 45.100 0.022 0.000 0.856 257 G HN -0.063 nan 8.290 nan 0.000 0.584 258 I N 0.566 121.126 120.570 -0.016 0.000 2.647 258 I HA 0.571 4.741 4.170 0.000 0.000 0.295 258 I C -0.220 175.843 176.117 -0.089 0.000 1.078 258 I CA -0.756 60.518 61.300 -0.043 0.000 1.048 258 I CB 1.994 39.974 38.000 -0.034 0.000 1.239 258 I HN 0.680 nan 8.210 nan 0.000 0.421 259 M N 5.405 124.927 119.600 -0.130 0.000 2.311 259 M HA 0.425 4.905 4.480 0.000 0.000 0.325 259 M C -1.175 175.039 176.300 -0.143 0.000 1.061 259 M CA -0.753 54.437 55.300 -0.184 0.000 0.957 259 M CB 1.751 34.167 32.600 -0.306 0.000 1.646 259 M HN 0.279 nan 8.290 nan 0.000 0.434 260 V N 5.157 124.998 119.914 -0.122 0.000 2.287 260 V HA 0.192 4.312 4.120 0.000 0.000 0.246 260 V C 0.714 176.736 176.094 -0.120 0.000 1.165 260 V CA -0.377 61.861 62.300 -0.104 0.000 1.088 260 V CB -0.435 31.342 31.823 -0.076 0.000 1.242 260 V HN 0.862 nan 8.190 nan 0.000 0.497 261 A N 5.430 128.162 122.820 -0.145 0.000 2.906 261 A HA 0.264 4.584 4.320 0.000 0.000 0.289 261 A C 1.526 179.031 177.584 -0.131 0.000 1.675 261 A CA -0.239 51.703 52.037 -0.158 0.000 1.372 261 A CB -0.414 18.454 19.000 -0.220 0.000 1.091 261 A HN 0.811 nan 8.150 nan 0.000 0.579 262 R N 1.505 121.947 120.500 -0.097 0.000 2.189 262 R HA -0.090 4.250 4.340 0.000 0.000 0.223 262 R C 2.266 178.527 176.300 -0.065 0.000 1.092 262 R CA 1.078 57.132 56.100 -0.077 0.000 0.989 262 R CB -0.041 30.224 30.300 -0.060 0.000 0.876 262 R HN 0.706 nan 8.270 nan 0.000 0.457 263 G N 1.621 110.387 108.800 -0.057 0.000 2.511 263 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 263 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 263 G C 0.985 175.867 174.900 -0.029 0.000 1.218 263 G CA 1.031 46.113 45.100 -0.031 0.000 0.788 263 G HN 0.203 nan 8.290 nan 0.000 0.560 264 D N 0.030 120.402 120.400 -0.047 0.000 2.183 264 D HA -0.003 4.637 4.640 0.000 0.000 0.203 264 D C 2.510 178.785 176.300 -0.040 0.000 0.969 264 D CA 0.086 54.076 54.000 -0.017 0.000 0.842 264 D CB -0.060 40.711 40.800 -0.050 0.000 0.957 264 D HN 0.189 nan 8.370 nan 0.000 0.484 265 L N 0.852 122.023 121.223 -0.087 0.000 2.042 265 L HA -0.110 4.231 4.340 0.000 0.000 0.210 265 L C 2.162 178.981 176.870 -0.085 0.000 1.076 265 L CA 1.503 56.291 54.840 -0.087 0.000 0.749 265 L CB -0.493 41.507 42.059 -0.100 0.000 0.893 265 L HN 0.053 nan 8.230 nan 0.000 0.432 266 G N -1.758 106.996 108.800 -0.077 0.000 2.708 266 G HA2 -0.045 3.915 3.960 0.000 0.000 0.210 266 G HA3 -0.045 3.915 3.960 0.000 0.000 0.210 266 G C 1.240 176.079 174.900 -0.102 0.000 1.141 266 G CA 0.754 45.806 45.100 -0.079 0.000 0.788 266 G HN 0.363 nan 8.290 nan 0.000 0.531 267 V N -0.792 119.051 119.914 -0.118 0.000 3.151 267 V HA 0.151 4.271 4.120 0.000 0.000 0.241 267 V C 2.158 178.110 176.094 -0.238 0.000 1.173 267 V CA 0.893 63.062 62.300 -0.218 0.000 1.154 267 V CB 0.393 32.096 31.823 -0.201 0.000 0.898 267 V HN 0.251 nan 8.190 nan 0.000 0.473 268 E N -0.158 119.972 120.200 -0.118 0.000 2.216 268 E HA 0.107 4.457 4.350 0.000 0.000 0.192 268 E C 0.334 176.893 176.600 -0.069 0.000 0.988 268 E CA 0.469 56.834 56.400 -0.058 0.000 0.834 268 E CB 0.329 30.048 29.700 0.032 0.000 0.772 268 E HN 0.521 nan 8.360 nan 0.000 0.479 269 I N 0.058 120.556 120.570 -0.120 0.000 2.740 269 I HA 0.302 4.472 4.170 0.000 0.000 0.303 269 I C -2.447 173.600 176.117 -0.116 0.000 1.044 269 I CA -3.031 58.173 61.300 -0.159 0.000 1.064 269 I CB 1.858 39.725 38.000 -0.222 0.000 1.249 269 I HN -0.195 nan 8.210 nan 0.000 0.433 270 P HA 0.032 nan 4.420 nan 0.000 0.264 270 P C -0.035 177.224 177.300 -0.069 0.000 1.183 270 P CA 0.169 63.229 63.100 -0.067 0.000 0.763 270 P CB 0.598 32.273 31.700 -0.043 0.000 0.807 271 A N 4.584 127.368 122.820 -0.061 0.000 1.948 271 A HA -0.230 4.090 4.320 0.000 0.000 0.220 271 A C 1.833 179.390 177.584 -0.046 0.000 1.177 271 A CA 1.810 53.814 52.037 -0.055 0.000 0.636 271 A CB -0.904 18.068 19.000 -0.046 0.000 0.815 271 A HN 0.671 nan 8.150 nan 0.000 0.449 272 E N 0.025 120.202 120.200 -0.039 0.000 2.358 272 E HA -0.133 4.217 4.350 0.000 0.000 0.195 272 E C 1.101 177.679 176.600 -0.036 0.000 1.010 272 E CA 0.893 57.274 56.400 -0.032 0.000 0.856 272 E CB -0.296 29.390 29.700 -0.025 0.000 0.795 272 E HN 0.511 nan 8.360 nan 0.000 0.504 273 K N 1.062 121.435 120.400 -0.046 0.000 2.365 273 K HA 0.043 4.364 4.320 0.000 0.000 0.199 273 K C 2.206 178.772 176.600 -0.058 0.000 1.045 273 K CA 0.653 56.908 56.287 -0.053 0.000 0.962 273 K CB -0.119 32.339 32.500 -0.069 0.000 0.759 273 K HN 0.072 nan 8.250 nan 0.000 0.469 274 V N 1.321 121.200 119.914 -0.059 0.000 2.490 274 V HA -0.196 3.925 4.120 0.000 0.000 0.250 274 V C 2.473 178.541 176.094 -0.043 0.000 1.061 274 V CA 1.197 63.462 62.300 -0.058 0.000 1.064 274 V CB -0.596 31.192 31.823 -0.058 0.000 0.670 274 V HN -0.043 nan 8.190 nan 0.000 0.461 275 V N 0.119 120.012 119.914 -0.034 0.000 2.255 275 V HA -0.252 3.868 4.120 0.000 0.000 0.247 275 V C 2.444 178.525 176.094 -0.021 0.000 1.051 275 V CA 2.232 64.518 62.300 -0.022 0.000 1.018 275 V CB -0.607 31.206 31.823 -0.016 0.000 0.641 275 V HN 0.434 nan 8.190 nan 0.000 0.445 276 V N 0.435 120.334 119.914 -0.026 0.000 2.295 276 V HA -0.255 3.865 4.120 0.000 0.000 0.246 276 V C 2.739 178.815 176.094 -0.030 0.000 1.049 276 V CA 2.009 64.293 62.300 -0.026 0.000 1.024 276 V CB -1.417 30.390 31.823 -0.028 0.000 0.648 276 V HN 0.549 nan 8.190 nan 0.000 0.447 277 A N -0.655 122.141 122.820 -0.039 0.000 1.908 277 A HA -0.343 3.977 4.320 0.000 0.000 0.218 277 A C 2.301 179.863 177.584 -0.037 0.000 1.181 277 A CA 2.325 54.336 52.037 -0.044 0.000 0.627 277 A CB -0.642 18.321 19.000 -0.061 0.000 0.818 277 A HN 0.609 nan 8.150 nan 0.000 0.445 278 Q N -0.300 119.480 119.800 -0.033 0.000 2.084 278 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 278 Q C 1.978 177.971 176.000 -0.012 0.000 0.978 278 Q CA 1.944 57.732 55.803 -0.026 0.000 0.844 278 Q CB -0.113 28.611 28.738 -0.022 0.000 0.898 278 Q HN 0.726 nan 8.270 nan 0.000 0.426 279 K N 0.048 120.443 120.400 -0.010 0.000 2.026 279 K HA -0.126 4.194 4.320 0.000 0.000 0.208 279 K C 2.096 178.690 176.600 -0.011 0.000 1.048 279 K CA 1.520 57.804 56.287 -0.004 0.000 0.929 279 K CB -0.149 32.346 32.500 -0.008 0.000 0.713 279 K HN 0.234 nan 8.250 nan 0.000 0.439 280 I N 1.370 121.929 120.570 -0.018 0.000 2.127 280 I HA -0.310 3.860 4.170 0.000 0.000 0.241 280 I C 2.251 178.357 176.117 -0.017 0.000 1.075 280 I CA 1.341 62.629 61.300 -0.021 0.000 1.334 280 I CB -0.394 37.592 38.000 -0.023 0.000 1.040 280 I HN 0.109 nan 8.210 nan 0.000 0.405 281 L N 0.280 121.492 121.223 -0.019 0.000 2.017 281 L HA -0.214 4.126 4.340 0.000 0.000 0.208 281 L C 2.595 179.460 176.870 -0.008 0.000 1.073 281 L CA 1.643 56.472 54.840 -0.018 0.000 0.745 281 L CB -0.657 41.385 42.059 -0.029 0.000 0.894 281 L HN 0.242 nan 8.230 nan 0.000 0.432 282 I N -0.533 120.037 120.570 0.000 0.000 2.226 282 I HA -0.247 3.923 4.170 0.000 0.000 0.245 282 I C 2.641 178.782 176.117 0.039 0.000 1.100 282 I CA 1.132 62.445 61.300 0.022 0.000 1.374 282 I CB -0.188 37.834 38.000 0.036 0.000 1.057 282 I HN 0.158 nan 8.210 nan 0.000 0.413 283 S N 0.274 115.986 115.700 0.020 0.000 2.387 283 S HA -0.122 4.348 4.470 0.000 0.000 0.226 283 S C 1.954 176.551 174.600 -0.004 0.000 1.026 283 S CA 1.041 59.243 58.200 0.003 0.000 0.972 283 S CB -0.083 63.097 63.200 -0.034 0.000 0.814 283 S HN 0.339 nan 8.310 nan 0.000 0.477 284 K N 0.303 120.698 120.400 -0.007 0.000 2.057 284 K HA -0.039 4.281 4.320 0.000 0.000 0.206 284 K C 2.289 178.888 176.600 -0.002 0.000 1.050 284 K CA 1.162 57.443 56.287 -0.009 0.000 0.935 284 K CB -0.314 32.179 32.500 -0.011 0.000 0.715 284 K HN 0.328 nan 8.250 nan 0.000 0.439 285 C N 0.991 120.294 119.300 0.004 0.000 2.429 285 C HA -0.076 4.384 4.460 0.000 0.000 0.277 285 C C 2.217 177.216 174.990 0.016 0.000 1.262 285 C CA 0.824 59.846 59.018 0.008 0.000 1.733 285 C CB -1.210 26.535 27.740 0.008 0.000 2.010 285 C HN 0.542 nan 8.230 nan 0.000 0.483 286 N N 0.398 119.121 118.700 0.039 0.000 2.084 286 N HA -0.138 4.602 4.740 0.000 0.000 0.190 286 N C 1.560 177.079 175.510 0.015 0.000 1.030 286 N CA 1.395 54.486 53.050 0.069 0.000 0.849 286 N CB -0.127 38.468 38.487 0.179 0.000 1.012 286 N HN 0.290 nan 8.380 nan 0.000 0.423 287 V N 1.298 121.210 119.914 -0.004 0.000 2.407 287 V HA -0.200 3.920 4.120 0.000 0.000 0.248 287 V C 2.237 178.313 176.094 -0.030 0.000 1.055 287 V CA 1.860 64.144 62.300 -0.027 0.000 1.049 287 V CB -0.783 31.026 31.823 -0.023 0.000 0.662 287 V HN 0.367 nan 8.190 nan 0.000 0.455 288 A N -0.475 122.335 122.820 -0.018 0.000 2.119 288 A HA 0.280 4.600 4.320 0.000 0.000 0.217 288 A C 2.018 179.590 177.584 -0.020 0.000 1.153 288 A CA 1.160 53.189 52.037 -0.013 0.000 0.692 288 A CB -0.657 18.339 19.000 -0.006 0.000 0.799 288 A HN 1.328 nan 8.150 nan 0.000 0.458 289 G N -0.675 108.105 108.800 -0.034 0.000 2.198 289 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 289 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 289 G C -0.046 174.848 174.900 -0.010 0.000 1.042 289 G CA 0.590 45.666 45.100 -0.040 0.000 0.791 289 G HN 0.595 nan 8.290 nan 0.000 0.502 290 K N 0.208 120.607 120.400 -0.002 0.000 2.259 290 K HA 0.489 4.809 4.320 0.000 0.000 0.252 290 K C -2.691 173.915 176.600 0.010 0.000 0.936 290 K CA -2.196 54.096 56.287 0.008 0.000 0.810 290 K CB 2.364 34.869 32.500 0.009 0.000 1.143 290 K HN -0.059 nan 8.250 nan 0.000 0.427 291 P HA 0.000 nan 4.420 nan 0.000 0.266 291 P C -0.975 176.327 177.300 0.004 0.000 1.195 291 P CA -0.294 62.815 63.100 0.015 0.000 0.768 291 P CB 0.647 32.365 31.700 0.030 0.000 0.838 292 V N 5.014 124.926 119.914 -0.004 0.000 2.709 292 V HA 0.523 4.643 4.120 0.000 0.000 0.308 292 V C -0.832 175.239 176.094 -0.038 0.000 1.062 292 V CA -0.822 61.465 62.300 -0.022 0.000 0.901 292 V CB 1.481 33.298 31.823 -0.010 0.000 1.003 292 V HN 0.289 nan 8.190 nan 0.000 0.425 293 I N 5.907 126.431 120.570 -0.076 0.000 2.474 293 I HA 0.489 4.659 4.170 0.000 0.000 0.294 293 I C -0.308 175.750 176.117 -0.098 0.000 1.005 293 I CA -0.386 60.854 61.300 -0.100 0.000 1.113 293 I CB 1.736 39.626 38.000 -0.182 0.000 1.289 293 I HN 0.603 nan 8.210 nan 0.000 0.436 294 C N 5.962 125.216 119.300 -0.076 0.000 2.295 294 C HA 0.885 5.345 4.460 0.000 0.000 0.331 294 C C 0.376 175.321 174.990 -0.076 0.000 1.280 294 C CA -0.088 58.888 59.018 -0.069 0.000 1.746 294 C CB -0.447 27.266 27.740 -0.046 0.000 2.328 294 C HN 0.881 nan 8.230 nan 0.000 0.521 295 A N 4.346 127.116 122.820 -0.083 0.000 2.430 295 A HA 0.935 5.255 4.320 0.000 0.000 0.300 295 A C -0.104 177.446 177.584 -0.056 0.000 1.124 295 A CA -0.150 51.840 52.037 -0.079 0.000 0.766 295 A CB 0.898 19.829 19.000 -0.115 0.000 1.328 295 A HN 1.426 nan 8.150 nan 0.000 0.424 296 T N 0.886 115.417 114.554 -0.039 0.000 0.567 296 T HA -0.108 4.243 4.350 0.000 0.000 0.771 296 T C 0.067 174.755 174.700 -0.020 0.000 0.992 296 T CA 0.881 62.966 62.100 -0.024 0.000 4.062 296 T CB -1.294 67.557 68.868 -0.028 0.000 2.294 296 T HN 1.506 nan 8.240 nan 0.000 0.396 297 Q N 0.168 119.962 119.800 -0.011 0.000 2.481 297 Q HA -0.269 4.071 4.340 0.000 0.000 0.272 297 Q C 1.562 177.554 176.000 -0.014 0.000 1.157 297 Q CA 1.231 57.029 55.803 -0.008 0.000 0.935 297 Q CB -0.730 28.005 28.738 -0.005 0.000 1.338 297 Q HN 0.746 nan 8.270 nan 0.000 0.494 298 M N -0.850 118.739 119.600 -0.018 0.000 2.117 298 M HA -0.081 4.400 4.480 0.000 0.000 0.262 298 M C 1.207 177.492 176.300 -0.024 0.000 1.065 298 M CA 1.629 56.916 55.300 -0.021 0.000 1.114 298 M CB -0.064 32.523 32.600 -0.021 0.000 1.361 298 M HN 0.346 nan 8.290 nan 0.000 0.408 299 L N -0.580 120.627 121.223 -0.027 0.000 3.186 299 L HA 0.179 4.519 4.340 0.000 0.000 0.317 299 L C 1.133 177.979 176.870 -0.040 0.000 1.296 299 L CA -0.328 54.486 54.840 -0.043 0.000 0.870 299 L CB 0.623 42.651 42.059 -0.051 0.000 1.302 299 L HN 0.007 nan 8.230 nan 0.000 0.590 300 E N 1.122 121.310 120.200 -0.019 0.000 2.118 300 E HA -0.222 4.128 4.350 0.000 0.000 0.195 300 E C 2.169 178.780 176.600 0.019 0.000 0.992 300 E CA 1.952 58.350 56.400 -0.002 0.000 0.804 300 E CB 0.224 29.940 29.700 0.027 0.000 0.741 300 E HN 0.523 nan 8.360 nan 0.000 0.458 301 S N -0.734 114.986 115.700 0.035 0.000 2.474 301 S HA -0.101 4.369 4.470 0.000 0.000 0.235 301 S C 1.824 176.456 174.600 0.053 0.000 0.997 301 S CA 0.829 59.086 58.200 0.094 0.000 0.949 301 S CB -0.219 63.007 63.200 0.043 0.000 0.766 301 S HN 0.265 nan 8.310 nan 0.000 0.517 302 M N 1.544 121.119 119.600 -0.042 0.000 2.659 302 M HA 0.028 4.508 4.480 0.000 0.000 0.243 302 M C 1.332 177.611 176.300 -0.035 0.000 1.111 302 M CA 0.627 55.888 55.300 -0.065 0.000 1.070 302 M CB -0.621 31.909 32.600 -0.117 0.000 1.525 302 M HN 0.414 nan 8.290 nan 0.000 0.517 303 T N -0.527 113.914 114.554 -0.188 0.000 2.881 303 T HA -0.137 4.213 4.350 0.000 0.000 0.270 303 T C 0.856 175.258 174.700 -0.497 0.000 1.068 303 T CA 1.336 63.167 62.100 -0.448 0.000 1.131 303 T CB -0.150 68.224 68.868 -0.822 0.000 0.871 303 T HN 0.500 nan 8.240 nan 0.000 0.479 304 Y N 0.096 120.474 120.300 0.131 0.000 2.452 304 Y HA 0.391 4.941 4.550 0.000 0.000 0.262 304 Y C 0.543 176.595 175.900 0.253 0.000 1.089 304 Y CA -1.046 57.149 58.100 0.158 0.000 1.262 304 Y CB 0.230 38.735 38.460 0.076 0.000 1.236 304 Y HN 0.077 nan 8.280 nan 0.000 0.512 305 N N 2.524 121.360 118.700 0.226 0.000 2.314 305 N HA 0.212 4.952 4.740 0.000 0.000 0.304 305 N C -2.273 172.898 175.510 -0.564 0.000 1.073 305 N CA -1.909 51.110 53.050 -0.051 0.000 0.822 305 N CB 1.754 40.220 38.487 -0.035 0.000 1.280 305 N HN -0.222 nan 8.380 nan 0.000 0.489 306 P HA -0.141 nan 4.420 nan 0.000 0.222 306 P C -0.609 176.383 177.300 -0.512 0.000 1.147 306 P CA 1.353 63.798 63.100 -1.091 0.000 0.790 306 P CB 0.254 31.571 31.700 -0.638 0.000 0.780 307 R N -1.011 119.246 120.500 -0.406 0.000 2.740 307 R HA 0.617 4.957 4.340 0.000 0.000 0.273 307 R C -3.183 172.883 176.300 -0.389 0.000 0.998 307 R CA -2.338 53.480 56.100 -0.469 0.000 0.900 307 R CB 0.810 30.952 30.300 -0.264 0.000 1.223 307 R HN -0.200 nan 8.270 nan 0.000 0.466 308 P HA 0.110 nan 4.420 nan 0.000 0.278 308 P C -0.340 176.864 177.300 -0.160 0.000 1.266 308 P CA -0.292 62.641 63.100 -0.278 0.000 0.807 308 P CB 0.931 32.450 31.700 -0.301 0.000 1.094 309 T N -1.578 112.918 114.554 -0.096 0.000 2.849 309 T HA 0.229 4.580 4.350 0.000 0.000 0.284 309 T C 1.474 176.149 174.700 -0.042 0.000 1.004 309 T CA -0.712 61.355 62.100 -0.056 0.000 1.021 309 T CB 0.516 69.363 68.868 -0.034 0.000 1.013 309 T HN 0.186 nan 8.240 nan 0.000 0.527 310 R N 1.251 121.737 120.500 -0.024 0.000 2.127 310 R HA -0.044 4.296 4.340 0.000 0.000 0.238 310 R C 2.559 178.856 176.300 -0.005 0.000 1.134 310 R CA 1.472 57.566 56.100 -0.009 0.000 0.975 310 R CB -1.676 28.622 30.300 -0.002 0.000 0.865 310 R HN 0.858 nan 8.270 nan 0.000 0.447 311 A N 1.174 123.989 122.820 -0.009 0.000 2.015 311 A HA -0.128 4.192 4.320 0.000 0.000 0.219 311 A C 1.956 179.535 177.584 -0.009 0.000 1.163 311 A CA 1.122 53.156 52.037 -0.005 0.000 0.646 311 A CB -0.176 18.820 19.000 -0.007 0.000 0.806 311 A HN 0.348 nan 8.150 nan 0.000 0.448 312 E N -0.466 119.722 120.200 -0.020 0.000 2.112 312 E HA -0.056 4.294 4.350 0.000 0.000 0.190 312 E C 1.893 178.480 176.600 -0.023 0.000 0.979 312 E CA 0.965 57.349 56.400 -0.027 0.000 0.814 312 E CB -0.082 29.590 29.700 -0.046 0.000 0.762 312 E HN 0.403 nan 8.360 nan 0.000 0.460 313 V N 0.842 120.745 119.914 -0.017 0.000 2.358 313 V HA -0.242 3.878 4.120 0.000 0.000 0.246 313 V C 2.393 178.490 176.094 0.005 0.000 1.047 313 V CA 1.865 64.167 62.300 0.003 0.000 1.035 313 V CB -0.464 31.372 31.823 0.021 0.000 0.658 313 V HN 0.260 nan 8.190 nan 0.000 0.452 314 S N 0.213 115.920 115.700 0.012 0.000 2.368 314 S HA -0.277 4.193 4.470 0.000 0.000 0.225 314 S C 1.890 176.502 174.600 0.021 0.000 1.030 314 S CA 2.087 60.305 58.200 0.029 0.000 0.999 314 S CB -0.449 62.770 63.200 0.033 0.000 0.844 314 S HN 0.702 nan 8.310 nan 0.000 0.459 315 D N 0.240 120.643 120.400 0.005 0.000 2.117 315 D HA -0.082 4.558 4.640 0.000 0.000 0.197 315 D C 1.873 178.160 176.300 -0.021 0.000 0.987 315 D CA 1.457 55.456 54.000 -0.002 0.000 0.829 315 D CB -0.252 40.542 40.800 -0.009 0.000 0.961 315 D HN 0.325 nan 8.370 nan 0.000 0.460 316 V N 0.721 120.616 119.914 -0.033 0.000 2.307 316 V HA -0.177 3.943 4.120 0.000 0.000 0.245 316 V C 2.609 178.635 176.094 -0.113 0.000 1.045 316 V CA 1.749 64.015 62.300 -0.055 0.000 1.024 316 V CB -1.018 30.783 31.823 -0.038 0.000 0.651 316 V HN 0.333 nan 8.190 nan 0.000 0.449 317 A N 0.294 123.034 122.820 -0.134 0.000 1.902 317 A HA -0.227 4.093 4.320 0.000 0.000 0.217 317 A C 2.064 179.385 177.584 -0.438 0.000 1.181 317 A CA 2.010 53.861 52.037 -0.311 0.000 0.623 317 A CB -0.647 18.239 19.000 -0.190 0.000 0.818 317 A HN 0.583 nan 8.150 nan 0.000 0.443 318 N N 0.017 118.667 118.700 -0.083 0.000 2.396 318 N HA -0.006 4.734 4.740 0.000 0.000 0.180 318 N C 1.780 177.324 175.510 0.057 0.000 1.028 318 N CA 1.063 54.185 53.050 0.121 0.000 0.893 318 N CB -0.254 38.334 38.487 0.168 0.000 0.967 318 N HN 0.489 nan 8.380 nan 0.000 0.440 319 A N 0.580 123.383 122.820 -0.028 0.000 1.930 319 A HA -0.050 4.270 4.320 0.000 0.000 0.217 319 A C 2.401 179.966 177.584 -0.031 0.000 1.175 319 A CA 0.999 53.024 52.037 -0.020 0.000 0.627 319 A CB -0.473 18.503 19.000 -0.039 0.000 0.815 319 A HN 0.088 nan 8.150 nan 0.000 0.443 320 V N -1.118 118.718 119.914 -0.130 0.000 2.453 320 V HA -0.179 3.941 4.120 0.000 0.000 0.247 320 V C 2.246 178.327 176.094 -0.021 0.000 1.048 320 V CA 1.618 63.828 62.300 -0.150 0.000 1.049 320 V CB -1.049 30.598 31.823 -0.294 0.000 0.672 320 V HN 0.511 nan 8.190 nan 0.000 0.457 321 F N 1.208 121.195 119.950 0.062 0.000 2.234 321 F HA -0.080 4.447 4.527 0.000 0.000 0.299 321 F C 2.161 178.036 175.800 0.125 0.000 1.087 321 F CA 1.016 59.073 58.000 0.095 0.000 1.340 321 F CB -1.406 37.632 39.000 0.064 0.000 1.031 321 F HN 0.263 nan 8.300 nan 0.000 0.500 322 N N -0.647 118.209 118.700 0.261 0.000 2.223 322 N HA -0.015 4.725 4.740 0.000 0.000 0.185 322 N C 1.320 176.975 175.510 0.242 0.000 1.016 322 N CA 0.886 54.044 53.050 0.181 0.000 0.863 322 N CB -0.236 38.313 38.487 0.103 0.000 0.983 322 N HN 0.352 nan 8.380 nan 0.000 0.429 323 G N -0.094 108.862 108.800 0.260 0.000 2.181 323 G HA2 -0.104 3.856 3.960 0.000 0.000 0.152 323 G HA3 -0.104 3.856 3.960 0.000 0.000 0.152 323 G C -0.148 174.822 174.900 0.117 0.000 1.026 323 G CA -0.140 45.139 45.100 0.297 0.000 0.699 323 G HN 0.490 nan 8.290 nan 0.000 0.497 324 A N -0.378 122.473 122.820 0.052 0.000 2.371 324 A HA 0.640 4.960 4.320 0.000 0.000 0.257 324 A C 1.021 178.594 177.584 -0.019 0.000 1.089 324 A CA 0.853 52.897 52.037 0.011 0.000 0.794 324 A CB 0.432 19.428 19.000 -0.007 0.000 1.029 324 A HN 0.259 nan 8.150 nan 0.000 0.488 325 D N 0.014 120.404 120.400 -0.017 0.000 2.120 325 D HA 0.041 4.681 4.640 0.000 0.000 0.202 325 D C 0.084 176.375 176.300 -0.016 0.000 0.972 325 D CA 1.382 55.371 54.000 -0.019 0.000 0.837 325 D CB 0.038 40.835 40.800 -0.005 0.000 0.989 325 D HN 0.539 nan 8.370 nan 0.000 0.469 326 C N 0.410 119.700 119.300 -0.017 0.000 2.561 326 C HA 0.717 5.177 4.460 0.000 0.000 0.319 326 C C -0.151 174.821 174.990 -0.029 0.000 1.198 326 C CA -1.205 57.804 59.018 -0.014 0.000 1.665 326 C CB 1.429 29.168 27.740 -0.002 0.000 2.258 326 C HN 0.143 nan 8.230 nan 0.000 0.493 327 V N 0.898 120.798 119.914 -0.022 0.000 2.715 327 V HA 0.752 4.872 4.120 0.000 0.000 0.310 327 V C -0.585 175.500 176.094 -0.015 0.000 1.054 327 V CA -0.645 61.638 62.300 -0.028 0.000 0.928 327 V CB 1.670 33.476 31.823 -0.029 0.000 1.007 327 V HN 0.990 nan 8.190 nan 0.000 0.437 328 M N 4.111 123.697 119.600 -0.023 0.000 2.465 328 M HA 0.684 5.164 4.480 0.000 0.000 0.316 328 M C -1.875 174.426 176.300 0.001 0.000 1.121 328 M CA -0.727 54.567 55.300 -0.009 0.000 0.934 328 M CB 2.022 34.599 32.600 -0.038 0.000 1.692 328 M HN 0.754 nan 8.290 nan 0.000 0.444 329 L N 2.985 124.221 121.223 0.022 0.000 2.322 329 L HA 0.491 4.831 4.340 0.000 0.000 0.281 329 L C 0.029 176.919 176.870 0.033 0.000 1.014 329 L CA -0.260 54.593 54.840 0.021 0.000 0.815 329 L CB 1.949 44.024 42.059 0.027 0.000 1.247 329 L HN 0.817 nan 8.230 nan 0.000 0.421 330 S N 1.276 116.989 115.700 0.023 0.000 2.910 330 S HA 0.146 4.616 4.470 0.000 0.000 0.167 330 S C 1.623 176.235 174.600 0.019 0.000 0.681 330 S CA 0.445 58.666 58.200 0.035 0.000 0.828 330 S CB -0.158 63.063 63.200 0.035 0.000 0.739 330 S HN 0.865 nan 8.310 nan 0.000 0.611 331 G N 1.250 110.049 108.800 -0.002 0.000 2.422 331 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 331 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 331 G C 1.015 175.877 174.900 -0.064 0.000 1.140 331 G CA 0.903 45.983 45.100 -0.034 0.000 0.775 331 G HN 0.514 nan 8.290 nan 0.000 0.545 332 E N 0.234 120.399 120.200 -0.058 0.000 2.209 332 E HA -0.104 4.246 4.350 0.000 0.000 0.196 332 E C 2.660 179.241 176.600 -0.031 0.000 0.993 332 E CA 1.768 58.130 56.400 -0.064 0.000 0.819 332 E CB -0.194 29.483 29.700 -0.038 0.000 0.745 332 E HN 0.621 nan 8.360 nan 0.000 0.477 333 T N -3.058 111.492 114.554 -0.007 0.000 3.000 333 T HA 0.376 4.726 4.350 0.000 0.000 0.248 333 T C 1.986 176.695 174.700 0.014 0.000 1.034 333 T CA 0.208 62.316 62.100 0.013 0.000 1.060 333 T CB 0.084 68.973 68.868 0.034 0.000 0.983 333 T HN 0.136 nan 8.240 nan 0.000 0.482 334 A N 3.275 126.102 122.820 0.012 0.000 1.873 334 A HA 0.059 4.379 4.320 0.000 0.000 0.215 334 A C 1.959 179.538 177.584 -0.008 0.000 1.186 334 A CA 1.468 53.515 52.037 0.018 0.000 0.616 334 A CB -0.355 18.651 19.000 0.009 0.000 0.823 334 A HN 0.734 nan 8.150 nan 0.000 0.442 335 K N -1.468 118.907 120.400 -0.042 0.000 2.761 335 K HA 0.381 4.701 4.320 0.000 0.000 0.196 335 K C 0.306 176.851 176.600 -0.091 0.000 1.134 335 K CA 0.107 56.360 56.287 -0.056 0.000 1.082 335 K CB 0.116 32.581 32.500 -0.059 0.000 0.768 335 K HN 0.243 nan 8.250 nan 0.000 0.475 336 G N 0.905 109.647 108.800 -0.097 0.000 2.437 336 G HA2 0.184 4.144 3.960 0.000 0.000 0.319 336 G HA3 0.184 4.144 3.960 0.000 0.000 0.319 336 G C -0.064 174.768 174.900 -0.113 0.000 1.158 336 G CA -0.719 44.301 45.100 -0.134 0.000 0.899 336 G HN 0.116 nan 8.290 nan 0.000 0.502 337 K N -0.489 119.824 120.400 -0.144 0.000 2.217 337 K HA 0.007 4.327 4.320 0.000 0.000 0.202 337 K C -0.303 176.002 176.600 -0.492 0.000 1.051 337 K CA 0.941 57.037 56.287 -0.319 0.000 0.952 337 K CB 0.018 32.269 32.500 -0.415 0.000 0.736 337 K HN 0.551 nan 8.250 nan 0.000 0.453 338 Y N -0.235 120.047 120.300 -0.030 0.000 2.638 338 Y HA 0.203 4.753 4.550 0.000 0.000 0.367 338 Y C -2.124 173.773 175.900 -0.005 0.000 1.001 338 Y CA -2.251 55.844 58.100 -0.008 0.000 1.133 338 Y CB 1.046 39.504 38.460 -0.003 0.000 1.199 338 Y HN 0.049 nan 8.280 nan 0.000 0.642 339 P HA -0.089 nan 4.420 nan 0.000 0.215 339 P C 1.125 178.471 177.300 0.077 0.000 1.157 339 P CA 1.388 64.523 63.100 0.058 0.000 0.859 339 P CB 0.564 32.279 31.700 0.025 0.000 0.786 340 N N -0.010 118.740 118.700 0.083 0.000 2.084 340 N HA -0.140 4.600 4.740 0.000 0.000 0.190 340 N C 1.634 177.210 175.510 0.110 0.000 1.030 340 N CA 1.291 54.391 53.050 0.083 0.000 0.849 340 N CB -0.687 37.843 38.487 0.072 0.000 1.012 340 N HN 0.190 nan 8.380 nan 0.000 0.423 341 E N 0.595 120.890 120.200 0.157 0.000 2.153 341 E HA -0.061 4.289 4.350 0.000 0.000 0.194 341 E C 1.945 178.675 176.600 0.216 0.000 0.988 341 E CA 0.219 56.738 56.400 0.197 0.000 0.811 341 E CB -0.317 29.517 29.700 0.223 0.000 0.746 341 E HN 0.045 nan 8.360 nan 0.000 0.466 342 V N -0.138 119.864 119.914 0.148 0.000 2.427 342 V HA -0.196 3.924 4.120 0.000 0.000 0.248 342 V C 1.868 178.027 176.094 0.109 0.000 1.051 342 V CA 1.270 63.629 62.300 0.099 0.000 1.048 342 V CB 0.028 31.881 31.823 0.051 0.000 0.666 342 V HN 0.136 nan 8.190 nan 0.000 0.456 343 V N -0.456 119.516 119.914 0.096 0.000 2.323 343 V HA -0.262 3.858 4.120 0.000 0.000 0.244 343 V C 2.387 178.528 176.094 0.078 0.000 1.041 343 V CA 2.172 64.517 62.300 0.075 0.000 1.025 343 V CB -0.845 31.014 31.823 0.059 0.000 0.656 343 V HN 0.545 nan 8.190 nan 0.000 0.451 344 Q N -0.986 118.862 119.800 0.081 0.000 2.077 344 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 344 Q C 2.209 178.220 176.000 0.018 0.000 0.989 344 Q CA 2.524 58.350 55.803 0.038 0.000 0.853 344 Q CB -0.367 28.385 28.738 0.024 0.000 0.907 344 Q HN 0.695 nan 8.270 nan 0.000 0.418 345 Y N 0.178 120.475 120.300 -0.005 0.000 2.145 345 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 345 Y C 2.407 178.294 175.900 -0.021 0.000 1.145 345 Y CA 1.809 59.900 58.100 -0.016 0.000 1.148 345 Y CB -0.178 38.269 38.460 -0.022 0.000 0.981 345 Y HN 0.150 nan 8.280 nan 0.000 0.507 346 M N -0.744 118.949 119.600 0.156 0.000 2.213 346 M HA -0.196 4.284 4.480 0.000 0.000 0.263 346 M C 2.142 178.458 176.300 0.026 0.000 1.062 346 M CA 1.858 57.200 55.300 0.070 0.000 1.105 346 M CB -0.090 32.540 32.600 0.049 0.000 1.385 346 M HN 0.263 nan 8.290 nan 0.000 0.417 347 A N 0.157 122.990 122.820 0.021 0.000 1.897 347 A HA -0.147 4.173 4.320 0.000 0.000 0.215 347 A C 2.181 179.748 177.584 -0.028 0.000 1.181 347 A CA 1.528 53.562 52.037 -0.004 0.000 0.620 347 A CB -0.639 18.362 19.000 0.002 0.000 0.821 347 A HN 0.565 nan 8.150 nan 0.000 0.443 348 R N -0.527 119.949 120.500 -0.039 0.000 2.092 348 R HA -0.008 4.332 4.340 0.000 0.000 0.231 348 R C 1.849 178.119 176.300 -0.049 0.000 1.119 348 R CA 1.393 57.452 56.100 -0.067 0.000 0.970 348 R CB -0.311 29.905 30.300 -0.141 0.000 0.864 348 R HN 0.597 nan 8.270 nan 0.000 0.440 349 I N -0.474 120.084 120.570 -0.019 0.000 2.353 349 I HA -0.296 3.874 4.170 0.000 0.000 0.248 349 I C 2.300 178.371 176.117 -0.076 0.000 1.119 349 I CA 0.647 61.932 61.300 -0.024 0.000 1.417 349 I CB -0.180 37.827 38.000 0.011 0.000 1.078 349 I HN 0.259 nan 8.210 nan 0.000 0.421 350 C N 0.636 119.890 119.300 -0.076 0.000 2.429 350 C HA -0.127 4.334 4.460 0.000 0.000 0.277 350 C C 2.752 177.671 174.990 -0.118 0.000 1.262 350 C CA 0.607 59.560 59.018 -0.109 0.000 1.733 350 C CB -0.914 26.776 27.740 -0.083 0.000 2.010 350 C HN 0.455 nan 8.230 nan 0.000 0.483 351 L N 0.515 121.681 121.223 -0.095 0.000 2.083 351 L HA -0.170 4.170 4.340 0.000 0.000 0.209 351 L C 2.679 179.500 176.870 -0.081 0.000 1.083 351 L CA 1.634 56.413 54.840 -0.100 0.000 0.752 351 L CB -0.521 41.490 42.059 -0.079 0.000 0.899 351 L HN 0.319 nan 8.230 nan 0.000 0.433 352 E N 0.063 120.224 120.200 -0.065 0.000 2.072 352 E HA -0.161 4.189 4.350 0.000 0.000 0.190 352 E C 2.100 178.687 176.600 -0.022 0.000 0.982 352 E CA 1.332 57.711 56.400 -0.036 0.000 0.803 352 E CB -0.065 29.618 29.700 -0.028 0.000 0.755 352 E HN 0.376 nan 8.360 nan 0.000 0.453 353 A N 0.431 123.187 122.820 -0.107 0.000 1.930 353 A HA -0.217 4.103 4.320 0.000 0.000 0.217 353 A C 2.193 179.738 177.584 -0.064 0.000 1.175 353 A CA 1.649 53.547 52.037 -0.232 0.000 0.627 353 A CB -0.624 18.013 19.000 -0.605 0.000 0.815 353 A HN 0.384 nan 8.150 nan 0.000 0.443 354 Q N -0.079 119.673 119.800 -0.080 0.000 2.170 354 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 354 Q C 2.092 178.113 176.000 0.034 0.000 0.976 354 Q CA 1.702 57.480 55.803 -0.042 0.000 0.858 354 Q CB -0.114 28.541 28.738 -0.139 0.000 0.907 354 Q HN 0.640 nan 8.270 nan 0.000 0.433 355 S N 0.057 115.778 115.700 0.036 0.000 2.402 355 S HA -0.089 4.381 4.470 0.000 0.000 0.229 355 S C 1.734 176.424 174.600 0.149 0.000 1.021 355 S CA 0.997 59.239 58.200 0.070 0.000 0.974 355 S CB -0.053 63.171 63.200 0.041 0.000 0.800 355 S HN 0.526 nan 8.310 nan 0.000 0.484 356 A N 0.251 123.208 122.820 0.229 0.000 2.238 356 A HA 0.361 4.681 4.320 0.000 0.000 0.210 356 A C 0.653 178.489 177.584 0.421 0.000 1.179 356 A CA -0.164 52.063 52.037 0.316 0.000 0.827 356 A CB -0.148 19.080 19.000 0.380 0.000 0.856 356 A HN 0.362 nan 8.150 nan 0.000 0.488 357 L N 0.847 122.313 121.223 0.404 0.000 2.410 357 L HA 0.235 4.575 4.340 0.000 0.000 0.273 357 L C -0.037 176.973 176.870 0.233 0.000 1.152 357 L CA -0.089 54.961 54.840 0.351 0.000 0.855 357 L CB 0.276 42.494 42.059 0.265 0.000 1.129 357 L HN 0.210 nan 8.230 nan 0.000 0.463 358 N N 3.058 121.819 118.700 0.101 0.000 2.767 358 N HA 0.082 4.822 4.740 0.000 0.000 0.238 358 N C 0.606 176.215 175.510 0.166 0.000 1.083 358 N CA -0.005 53.032 53.050 -0.023 0.000 0.964 358 N CB 0.513 38.723 38.487 -0.462 0.000 1.252 358 N HN 0.671 nan 8.380 nan 0.000 0.512 359 E N 0.946 121.294 120.200 0.246 0.000 2.077 359 E HA -0.207 4.143 4.350 0.000 0.000 0.193 359 E C 0.876 177.706 176.600 0.382 0.000 0.989 359 E CA 1.190 57.785 56.400 0.326 0.000 0.800 359 E CB -0.120 29.790 29.700 0.350 0.000 0.746 359 E HN 0.599 nan 8.360 nan 0.000 0.452 360 Y N 0.375 120.744 120.300 0.115 0.000 2.242 360 Y HA -0.175 4.375 4.550 0.000 0.000 0.291 360 Y C 1.909 177.782 175.900 -0.046 0.000 1.137 360 Y CA 0.905 58.866 58.100 -0.232 0.000 1.181 360 Y CB -0.143 38.102 38.460 -0.359 0.000 0.989 360 Y HN -0.133 nan 8.280 nan 0.000 0.527 361 V N -0.447 119.413 119.914 -0.091 0.000 2.548 361 V HA -0.241 3.879 4.120 0.000 0.000 0.249 361 V C 2.144 178.184 176.094 -0.090 0.000 1.055 361 V CA 1.769 63.959 62.300 -0.183 0.000 1.065 361 V CB -0.907 30.839 31.823 -0.129 0.000 0.681 361 V HN 0.423 nan 8.190 nan 0.000 0.462 362 F N -0.068 119.854 119.950 -0.047 0.000 2.134 362 F HA -0.226 4.302 4.527 0.000 0.000 0.299 362 F C 2.183 178.022 175.800 0.066 0.000 1.097 362 F CA 2.041 60.051 58.000 0.018 0.000 1.264 362 F CB -0.248 38.802 39.000 0.083 0.000 1.001 362 F HN 0.248 nan 8.300 nan 0.000 0.479 363 F N 1.510 121.594 119.950 0.223 0.000 2.095 363 F HA -0.268 4.259 4.527 0.000 0.000 0.298 363 F C 2.148 177.971 175.800 0.038 0.000 1.104 363 F CA 1.875 59.982 58.000 0.179 0.000 1.232 363 F CB -1.043 38.056 39.000 0.166 0.000 0.987 363 F HN -0.094 nan 8.300 nan 0.000 0.475 364 N N 0.222 118.631 118.700 -0.485 0.000 2.142 364 N HA -0.142 4.598 4.740 0.000 0.000 0.186 364 N C 2.085 177.394 175.510 -0.335 0.000 1.023 364 N CA 1.541 54.238 53.050 -0.589 0.000 0.852 364 N CB -0.679 37.458 38.487 -0.582 0.000 0.998 364 N HN 0.287 nan 8.380 nan 0.000 0.424 365 S N 1.062 116.618 115.700 -0.240 0.000 2.356 365 S HA 0.036 4.506 4.470 0.000 0.000 0.223 365 S C 2.094 176.606 174.600 -0.146 0.000 1.032 365 S CA 0.586 58.662 58.200 -0.206 0.000 1.005 365 S CB -0.100 62.935 63.200 -0.274 0.000 0.867 365 S HN 0.263 nan 8.310 nan 0.000 0.449 366 I N 1.172 121.695 120.570 -0.078 0.000 2.252 366 I HA -0.152 4.018 4.170 0.000 0.000 0.245 366 I C 2.622 178.762 176.117 0.038 0.000 1.102 366 I CA 1.035 62.326 61.300 -0.014 0.000 1.385 366 I CB -0.229 37.801 38.000 0.051 0.000 1.064 366 I HN 0.235 nan 8.210 nan 0.000 0.414 367 K N 1.299 121.735 120.400 0.059 0.000 2.057 367 K HA -0.228 4.092 4.320 0.000 0.000 0.207 367 K C 1.907 178.498 176.600 -0.015 0.000 1.049 367 K CA 1.589 57.928 56.287 0.086 0.000 0.931 367 K CB 0.059 32.423 32.500 -0.226 0.000 0.714 367 K HN 0.012 nan 8.250 nan 0.000 0.440 368 K N 0.503 120.848 120.400 -0.092 0.000 2.439 368 K HA 0.040 4.360 4.320 0.000 0.000 0.197 368 K C 1.380 177.948 176.600 -0.052 0.000 1.041 368 K CA 0.444 56.679 56.287 -0.087 0.000 0.970 368 K CB 0.198 32.626 32.500 -0.119 0.000 0.773 368 K HN 0.146 nan 8.250 nan 0.000 0.479 369 L N 0.558 121.760 121.223 -0.034 0.000 2.667 369 L HA 0.106 4.446 4.340 0.000 0.000 0.232 369 L C -0.068 176.813 176.870 0.018 0.000 1.138 369 L CA -0.189 54.640 54.840 -0.019 0.000 0.921 369 L CB 0.276 42.313 42.059 -0.036 0.000 1.180 369 L HN 0.042 nan 8.230 nan 0.000 0.487 370 Q N -0.067 119.758 119.800 0.041 0.000 2.259 370 Q HA 0.152 4.492 4.340 0.000 0.000 0.249 370 Q C -0.259 175.789 176.000 0.081 0.000 0.914 370 Q CA -0.139 55.713 55.803 0.082 0.000 0.904 370 Q CB 1.014 29.833 28.738 0.135 0.000 1.213 370 Q HN 0.144 nan 8.270 nan 0.000 0.428 371 H N 2.402 121.482 119.070 0.016 0.000 2.848 371 H HA 0.198 4.755 4.556 0.000 0.000 0.341 371 H C -0.700 174.632 175.328 0.008 0.000 1.060 371 H CA 0.206 56.257 56.048 0.006 0.000 1.444 371 H CB 0.496 30.260 29.762 0.003 0.000 1.446 371 H HN 0.460 nan 8.280 nan 0.000 0.583 372 I N 7.763 127.980 120.570 -0.589 0.000 2.406 372 I HA 0.200 4.370 4.170 0.000 0.000 0.290 372 I C -1.824 174.011 176.117 -0.470 0.000 0.999 372 I CA -1.866 59.214 61.300 -0.368 0.000 1.124 372 I CB 1.961 39.831 38.000 -0.217 0.000 1.289 372 I HN 0.542 nan 8.210 nan 0.000 0.441 373 P HA 0.337 nan 4.420 nan 0.000 0.277 373 P C -0.872 176.424 177.300 -0.007 0.000 1.240 373 P CA -0.525 62.531 63.100 -0.074 0.000 0.798 373 P CB 0.939 32.621 31.700 -0.030 0.000 0.979 374 M N 0.663 120.263 119.600 -0.000 0.000 2.291 374 M HA 0.197 4.677 4.480 0.000 0.000 0.324 374 M C 1.106 177.413 176.300 0.012 0.000 1.148 374 M CA -0.432 54.887 55.300 0.032 0.000 1.104 374 M CB 0.871 33.492 32.600 0.036 0.000 1.483 374 M HN 0.447 nan 8.290 nan 0.000 0.467 375 S N 0.962 116.666 115.700 0.007 0.000 2.584 375 S HA 0.269 4.739 4.470 0.000 0.000 0.270 375 S C 1.010 175.579 174.600 -0.052 0.000 1.346 375 S CA -0.228 57.945 58.200 -0.045 0.000 1.018 375 S CB 0.989 64.145 63.200 -0.073 0.000 0.899 375 S HN 0.748 nan 8.310 nan 0.000 0.542 376 A N 1.983 124.744 122.820 -0.098 0.000 1.908 376 A HA -0.171 4.149 4.320 0.000 0.000 0.218 376 A C 1.984 179.576 177.584 0.013 0.000 1.181 376 A CA 1.744 53.757 52.037 -0.040 0.000 0.627 376 A CB -1.116 17.873 19.000 -0.018 0.000 0.818 376 A HN 1.013 nan 8.150 nan 0.000 0.445 377 D N -0.388 119.988 120.400 -0.041 0.000 2.144 377 D HA -0.219 4.421 4.640 0.000 0.000 0.200 377 D C 1.733 178.081 176.300 0.079 0.000 0.978 377 D CA 1.487 55.542 54.000 0.091 0.000 0.833 377 D CB -0.654 40.199 40.800 0.087 0.000 0.961 377 D HN 0.681 nan 8.370 nan 0.000 0.470 378 E N 0.808 121.043 120.200 0.059 0.000 2.107 378 E HA -0.055 4.295 4.350 0.000 0.000 0.191 378 E C 2.190 178.819 176.600 0.048 0.000 0.982 378 E CA 0.874 57.341 56.400 0.112 0.000 0.809 378 E CB -0.061 29.724 29.700 0.142 0.000 0.756 378 E HN 0.300 nan 8.360 nan 0.000 0.459 379 A N 0.425 123.254 122.820 0.015 0.000 1.902 379 A HA -0.149 4.171 4.320 0.000 0.000 0.217 379 A C 2.375 179.941 177.584 -0.029 0.000 1.181 379 A CA 1.371 53.395 52.037 -0.022 0.000 0.623 379 A CB -0.676 18.318 19.000 -0.010 0.000 0.818 379 A HN 0.224 nan 8.150 nan 0.000 0.443 380 V N -0.783 119.135 119.914 0.005 0.000 2.343 380 V HA -0.328 3.792 4.120 0.000 0.000 0.247 380 V C 2.650 178.736 176.094 -0.014 0.000 1.051 380 V CA 2.163 64.465 62.300 0.004 0.000 1.036 380 V CB -0.937 30.908 31.823 0.035 0.000 0.654 380 V HN 0.735 nan 8.190 nan 0.000 0.451 381 C N -1.130 118.173 119.300 0.005 0.000 2.466 381 C HA -0.097 4.363 4.460 0.000 0.000 0.278 381 C C 3.210 178.144 174.990 -0.092 0.000 1.288 381 C CA 1.256 60.283 59.018 0.016 0.000 1.722 381 C CB -0.893 26.926 27.740 0.131 0.000 2.017 381 C HN 0.612 nan 8.230 nan 0.000 0.488 382 S N 0.786 116.311 115.700 -0.293 0.000 2.368 382 S HA -0.128 4.342 4.470 0.000 0.000 0.225 382 S C 1.941 176.486 174.600 -0.092 0.000 1.030 382 S CA 1.952 59.843 58.200 -0.515 0.000 0.999 382 S CB -0.202 62.576 63.200 -0.704 0.000 0.844 382 S HN 0.646 nan 8.310 nan 0.000 0.459 383 S N 0.718 116.380 115.700 -0.063 0.000 2.527 383 S HA 0.314 4.784 4.470 0.000 0.000 0.222 383 S C 1.884 176.473 174.600 -0.019 0.000 0.985 383 S CA 0.562 58.761 58.200 -0.001 0.000 0.921 383 S CB -0.057 63.136 63.200 -0.012 0.000 0.772 383 S HN 0.629 nan 8.310 nan 0.000 0.529 384 A N 1.047 123.838 122.820 -0.049 0.000 1.903 384 A HA 0.108 4.429 4.320 0.000 0.000 0.213 384 A C 2.167 179.686 177.584 -0.108 0.000 1.185 384 A CA 0.783 52.780 52.037 -0.066 0.000 0.628 384 A CB -0.616 18.351 19.000 -0.055 0.000 0.830 384 A HN 0.323 nan 8.150 nan 0.000 0.446 385 V N 1.226 121.050 119.914 -0.149 0.000 2.427 385 V HA -0.252 3.868 4.120 0.000 0.000 0.248 385 V C 2.402 178.279 176.094 -0.363 0.000 1.051 385 V CA 2.016 64.126 62.300 -0.316 0.000 1.048 385 V CB -0.993 30.600 31.823 -0.383 0.000 0.666 385 V HN 0.711 nan 8.190 nan 0.000 0.456 386 N N 0.051 118.666 118.700 -0.142 0.000 2.120 386 N HA -0.174 4.566 4.740 0.000 0.000 0.188 386 N C 1.989 177.561 175.510 0.103 0.000 1.024 386 N CA 1.716 54.870 53.050 0.173 0.000 0.852 386 N CB 0.048 38.739 38.487 0.340 0.000 1.003 386 N HN 0.421 nan 8.380 nan 0.000 0.424 387 S N 0.074 115.774 115.700 0.000 0.000 2.382 387 S HA -0.062 4.408 4.470 0.000 0.000 0.228 387 S C 2.074 176.623 174.600 -0.085 0.000 1.027 387 S CA 0.610 58.783 58.200 -0.044 0.000 0.991 387 S CB -0.104 63.051 63.200 -0.074 0.000 0.823 387 S HN 0.172 nan 8.310 nan 0.000 0.469 388 V N 0.414 120.241 119.914 -0.145 0.000 2.343 388 V HA -0.196 3.924 4.120 0.000 0.000 0.247 388 V C 1.898 177.854 176.094 -0.230 0.000 1.051 388 V CA 1.693 63.855 62.300 -0.230 0.000 1.036 388 V CB -0.768 30.835 31.823 -0.367 0.000 0.654 388 V HN 0.493 nan 8.190 nan 0.000 0.451 389 Y N 0.509 120.754 120.300 -0.092 0.000 2.263 389 Y HA -0.117 4.433 4.550 0.000 0.000 0.292 389 Y C 2.561 178.408 175.900 -0.087 0.000 1.130 389 Y CA 1.423 59.474 58.100 -0.082 0.000 1.179 389 Y CB -0.270 38.177 38.460 -0.021 0.000 0.998 389 Y HN 0.325 nan 8.280 nan 0.000 0.532 390 E N -1.521 118.736 120.200 0.095 0.000 2.158 390 E HA -0.126 4.224 4.350 0.000 0.000 0.191 390 E C 1.663 178.254 176.600 -0.014 0.000 0.982 390 E CA 1.367 57.788 56.400 0.035 0.000 0.823 390 E CB -0.062 29.661 29.700 0.038 0.000 0.766 390 E HN 0.167 nan 8.360 nan 0.000 0.468 391 T N -0.537 113.987 114.554 -0.051 0.000 3.069 391 T HA 0.074 4.424 4.350 0.000 0.000 0.252 391 T C -0.117 174.593 174.700 0.016 0.000 1.053 391 T CA -0.072 61.974 62.100 -0.090 0.000 0.964 391 T CB 0.017 68.714 68.868 -0.286 0.000 1.005 391 T HN 0.019 nan 8.240 nan 0.000 0.532 392 K N 1.155 121.559 120.400 0.007 0.000 3.257 392 K HA -0.150 4.170 4.320 0.000 0.000 0.270 392 K C 0.014 176.639 176.600 0.042 0.000 0.984 392 K CA 0.077 56.377 56.287 0.021 0.000 0.739 392 K CB -1.528 31.001 32.500 0.048 0.000 1.351 392 K HN 0.491 nan 8.250 nan 0.000 0.463 393 A N 0.864 123.681 122.820 -0.004 0.000 2.407 393 A HA 0.156 4.476 4.320 0.000 0.000 0.248 393 A C 0.939 178.501 177.584 -0.037 0.000 1.082 393 A CA 0.021 52.068 52.037 0.018 0.000 0.785 393 A CB 0.442 19.425 19.000 -0.028 0.000 1.020 393 A HN 0.426 nan 8.150 nan 0.000 0.489 394 K N 0.242 120.634 120.400 -0.013 0.000 2.367 394 K HA 0.396 4.716 4.320 0.000 0.000 0.195 394 K C 0.280 176.825 176.600 -0.091 0.000 1.060 394 K CA 0.890 57.152 56.287 -0.042 0.000 1.022 394 K CB 0.620 33.122 32.500 0.004 0.000 0.894 394 K HN 0.783 nan 8.250 nan 0.000 0.540 395 A N 0.886 123.667 122.820 -0.065 0.000 2.594 395 A HA 0.730 5.051 4.320 0.000 0.000 0.291 395 A C -1.695 175.853 177.584 -0.059 0.000 1.105 395 A CA -0.656 51.333 52.037 -0.079 0.000 0.694 395 A CB 1.616 20.635 19.000 0.031 0.000 1.291 395 A HN 0.066 nan 8.150 nan 0.000 0.410 396 M N 1.382 120.944 119.600 -0.062 0.000 2.326 396 M HA 0.531 5.011 4.480 0.000 0.000 0.292 396 M C -1.857 174.444 176.300 0.001 0.000 1.081 396 M CA -0.588 54.687 55.300 -0.041 0.000 0.919 396 M CB 2.190 34.743 32.600 -0.078 0.000 1.634 396 M HN 0.474 nan 8.290 nan 0.000 0.451 397 V N 4.613 124.540 119.914 0.021 0.000 2.448 397 V HA 0.658 4.778 4.120 0.000 0.000 0.295 397 V C -0.764 175.355 176.094 0.042 0.000 1.025 397 V CA -0.742 61.582 62.300 0.040 0.000 0.859 397 V CB 1.788 33.645 31.823 0.056 0.000 0.988 397 V HN 0.657 nan 8.190 nan 0.000 0.431 398 V N 3.868 123.803 119.914 0.035 0.000 2.577 398 V HA 0.637 4.757 4.120 0.000 0.000 0.303 398 V C -0.654 175.460 176.094 0.033 0.000 1.042 398 V CA -0.800 61.526 62.300 0.043 0.000 0.872 398 V CB 1.727 33.572 31.823 0.037 0.000 0.998 398 V HN 0.639 nan 8.190 nan 0.000 0.423 399 L N 3.822 125.072 121.223 0.046 0.000 2.281 399 L HA 0.694 5.034 4.340 0.000 0.000 0.285 399 L C 0.404 177.291 176.870 0.029 0.000 1.074 399 L CA 0.173 55.019 54.840 0.010 0.000 0.817 399 L CB 1.319 43.363 42.059 -0.026 0.000 1.168 399 L HN 0.893 nan 8.230 nan 0.000 0.434 400 S N 2.167 117.882 115.700 0.025 0.000 2.689 400 S HA 0.320 4.790 4.470 0.000 0.000 0.274 400 S C 0.247 174.874 174.600 0.046 0.000 1.176 400 S CA -0.712 57.513 58.200 0.040 0.000 1.014 400 S CB 1.100 64.327 63.200 0.045 0.000 1.071 400 S HN 0.741 nan 8.310 nan 0.000 0.478 401 N N 1.507 120.237 118.700 0.051 0.000 2.132 401 N HA -0.007 4.733 4.740 0.000 0.000 0.187 401 N C 1.007 176.556 175.510 0.064 0.000 1.038 401 N CA 1.211 54.300 53.050 0.064 0.000 0.846 401 N CB -0.129 38.397 38.487 0.064 0.000 1.012 401 N HN 0.757 nan 8.380 nan 0.000 0.429 402 T N -2.167 112.421 114.554 0.056 0.000 2.726 402 T HA 0.247 4.598 4.350 0.000 0.000 0.294 402 T C 1.471 176.199 174.700 0.048 0.000 1.013 402 T CA -0.357 61.772 62.100 0.049 0.000 0.996 402 T CB 1.026 69.921 68.868 0.045 0.000 1.016 402 T HN 0.189 nan 8.240 nan 0.000 0.529 403 G N -0.773 108.052 108.800 0.042 0.000 2.534 403 G HA2 -0.079 3.881 3.960 0.000 0.000 0.217 403 G HA3 -0.079 3.881 3.960 0.000 0.000 0.217 403 G C 1.571 176.498 174.900 0.046 0.000 1.128 403 G CA 0.053 45.178 45.100 0.041 0.000 0.784 403 G HN 0.746 nan 8.290 nan 0.000 0.542 404 R N 0.541 121.070 120.500 0.049 0.000 2.222 404 R HA -0.220 4.120 4.340 0.000 0.000 0.235 404 R C 2.836 179.174 176.300 0.064 0.000 1.112 404 R CA 2.281 58.414 56.100 0.055 0.000 0.897 404 R CB -0.773 29.563 30.300 0.060 0.000 0.882 404 R HN 0.374 nan 8.270 nan 0.000 0.429 405 S N -0.037 115.705 115.700 0.070 0.000 2.370 405 S HA -0.178 4.292 4.470 0.000 0.000 0.226 405 S C 1.981 176.623 174.600 0.071 0.000 1.033 405 S CA 1.267 59.514 58.200 0.078 0.000 1.011 405 S CB -0.285 62.962 63.200 0.077 0.000 0.852 405 S HN 0.576 nan 8.310 nan 0.000 0.457 406 A N 1.747 124.600 122.820 0.057 0.000 1.902 406 A HA -0.113 4.207 4.320 0.000 0.000 0.217 406 A C 2.155 179.769 177.584 0.050 0.000 1.181 406 A CA 1.334 53.399 52.037 0.048 0.000 0.623 406 A CB -0.452 18.570 19.000 0.037 0.000 0.818 406 A HN 0.404 nan 8.150 nan 0.000 0.443 407 R N -1.461 119.069 120.500 0.049 0.000 2.115 407 R HA -0.023 4.317 4.340 0.000 0.000 0.230 407 R C 1.957 178.289 176.300 0.053 0.000 1.111 407 R CA 1.094 57.220 56.100 0.043 0.000 0.976 407 R CB -0.342 29.980 30.300 0.037 0.000 0.870 407 R HN 0.463 nan 8.270 nan 0.000 0.445 408 L N 0.308 121.578 121.223 0.078 0.000 2.109 408 L HA -0.083 4.258 4.340 0.000 0.000 0.207 408 L C 1.923 178.908 176.870 0.193 0.000 1.086 408 L CA 1.402 56.315 54.840 0.121 0.000 0.760 408 L CB -0.015 42.124 42.059 0.133 0.000 0.910 408 L HN -0.112 nan 8.230 nan 0.000 0.437 409 V N -0.448 119.556 119.914 0.150 0.000 2.379 409 V HA -0.155 3.965 4.120 0.000 0.000 0.245 409 V C 2.706 178.884 176.094 0.141 0.000 1.044 409 V CA 1.309 63.704 62.300 0.158 0.000 1.036 409 V CB -1.221 30.652 31.823 0.082 0.000 0.664 409 V HN 0.511 nan 8.190 nan 0.000 0.453 410 A N 0.030 122.899 122.820 0.081 0.000 2.024 410 A HA -0.271 4.049 4.320 0.000 0.000 0.220 410 A C 2.312 179.917 177.584 0.035 0.000 1.164 410 A CA 2.104 54.169 52.037 0.048 0.000 0.643 410 A CB -0.536 18.481 19.000 0.028 0.000 0.806 410 A HN 0.547 nan 8.150 nan 0.000 0.451 411 K N -1.489 118.921 120.400 0.018 0.000 2.113 411 K HA -0.194 4.127 4.320 0.000 0.000 0.208 411 K C 0.962 177.476 176.600 -0.142 0.000 1.047 411 K CA 1.772 57.993 56.287 -0.111 0.000 0.928 411 K CB -0.284 32.072 32.500 -0.239 0.000 0.716 411 K HN 0.563 nan 8.250 nan 0.000 0.446 412 Y N 0.927 121.332 120.300 0.175 0.000 2.461 412 Y HA 0.221 4.771 4.550 0.000 0.000 0.277 412 Y C -0.273 175.813 175.900 0.311 0.000 1.182 412 Y CA -0.198 58.093 58.100 0.319 0.000 1.276 412 Y CB 0.416 39.105 38.460 0.383 0.000 1.087 412 Y HN -0.045 nan 8.280 nan 0.000 0.519 413 R N 0.219 120.859 120.500 0.233 0.000 2.877 413 R HA -0.150 4.190 4.340 0.000 0.000 0.275 413 R C -3.082 173.349 176.300 0.218 0.000 0.924 413 R CA 0.200 56.387 56.100 0.145 0.000 0.715 413 R CB -1.720 28.617 30.300 0.063 0.000 1.761 413 R HN 0.257 nan 8.270 nan 0.000 0.498 414 P HA 0.089 nan 4.420 nan 0.000 0.278 414 P C 0.278 177.526 177.300 -0.086 0.000 1.258 414 P CA -0.506 62.503 63.100 -0.151 0.000 0.811 414 P CB 0.502 32.047 31.700 -0.258 0.000 1.063 415 N N -0.187 118.358 118.700 -0.258 0.000 2.449 415 N HA 0.001 4.741 4.740 0.000 0.000 0.191 415 N C 0.266 175.765 175.510 -0.017 0.000 1.161 415 N CA -0.166 52.874 53.050 -0.017 0.000 0.863 415 N CB -1.212 37.307 38.487 0.053 0.000 0.980 415 N HN 0.440 nan 8.380 nan 0.000 0.458 416 C N -1.821 117.377 119.300 -0.170 0.000 2.667 416 C HA 0.758 5.218 4.460 0.000 0.000 0.323 416 C C -2.856 171.807 174.990 -0.546 0.000 1.214 416 C CA -2.345 56.480 59.018 -0.322 0.000 1.721 416 C CB 1.678 29.251 27.740 -0.278 0.000 2.275 416 C HN 0.002 nan 8.230 nan 0.000 0.491 417 P HA 0.313 nan 4.420 nan 0.000 0.267 417 P C -0.792 176.264 177.300 -0.407 0.000 1.200 417 P CA 0.349 62.860 63.100 -0.982 0.000 0.772 417 P CB 0.254 31.094 31.700 -1.433 0.000 0.855 418 I N 1.942 122.383 120.570 -0.214 0.000 2.362 418 I HA 0.202 4.372 4.170 0.000 0.000 0.289 418 I C -0.406 175.707 176.117 -0.006 0.000 0.994 418 I CA -0.838 60.413 61.300 -0.081 0.000 1.158 418 I CB 1.533 39.509 38.000 -0.040 0.000 1.315 418 I HN -0.042 nan 8.210 nan 0.000 0.451 419 V N 5.871 125.804 119.914 0.031 0.000 2.333 419 V HA 0.182 4.302 4.120 0.000 0.000 0.274 419 V C -0.039 176.059 176.094 0.007 0.000 1.028 419 V CA -0.600 61.733 62.300 0.054 0.000 0.851 419 V CB 1.290 33.203 31.823 0.150 0.000 1.000 419 V HN 0.857 nan 8.190 nan 0.000 0.456 420 C N 7.025 126.311 119.300 -0.023 0.000 2.285 420 C HA 0.678 5.138 4.460 0.000 0.000 0.335 420 C C 0.146 175.115 174.990 -0.035 0.000 1.267 420 C CA -0.287 58.722 59.018 -0.015 0.000 1.762 420 C CB 0.022 27.763 27.740 0.001 0.000 2.365 420 C HN 0.706 nan 8.230 nan 0.000 0.527 421 V N 6.716 126.618 119.914 -0.021 0.000 2.383 421 V HA 0.532 4.652 4.120 0.000 0.000 0.275 421 V C 0.557 176.654 176.094 0.006 0.000 1.036 421 V CA 0.058 62.345 62.300 -0.021 0.000 0.889 421 V CB 1.266 33.058 31.823 -0.052 0.000 0.985 421 V HN 0.971 nan 8.190 nan 0.000 0.459 422 T N 2.070 116.659 114.554 0.058 0.000 2.893 422 T HA 0.381 4.732 4.350 0.000 0.000 0.291 422 T C 0.977 175.772 174.700 0.157 0.000 1.028 422 T CA 0.229 62.389 62.100 0.100 0.000 0.995 422 T CB 1.802 70.739 68.868 0.114 0.000 1.051 422 T HN 0.869 nan 8.240 nan 0.000 0.470 423 T N 1.577 116.222 114.554 0.151 0.000 3.100 423 T HA 0.310 4.660 4.350 0.000 0.000 0.253 423 T C 0.713 175.613 174.700 0.332 0.000 1.118 423 T CA 0.080 62.284 62.100 0.173 0.000 1.058 423 T CB -0.019 68.938 68.868 0.149 0.000 0.953 423 T HN 0.404 nan 8.240 nan 0.000 0.515 424 R N 0.391 121.064 120.500 0.289 0.000 2.387 424 R HA 0.541 4.881 4.340 0.000 0.000 0.314 424 R C 0.427 176.822 176.300 0.158 0.000 0.958 424 R CA -0.722 55.513 56.100 0.225 0.000 0.846 424 R CB 1.212 31.581 30.300 0.116 0.000 1.147 424 R HN -0.037 nan 8.270 nan 0.000 0.447 425 L N 2.546 123.749 121.223 -0.034 0.000 2.217 425 L HA -0.073 4.267 4.340 0.000 0.000 0.211 425 L C 2.032 178.834 176.870 -0.114 0.000 1.107 425 L CA 1.743 56.435 54.840 -0.246 0.000 0.783 425 L CB -0.439 41.322 42.059 -0.496 0.000 0.919 425 L HN 0.707 nan 8.230 nan 0.000 0.442 426 Q N -1.495 118.268 119.800 -0.062 0.000 2.079 426 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 426 Q C 1.868 177.859 176.000 -0.015 0.000 0.974 426 Q CA 1.999 57.777 55.803 -0.042 0.000 0.840 426 Q CB 0.054 28.772 28.738 -0.032 0.000 0.898 426 Q HN 0.435 nan 8.270 nan 0.000 0.430 427 T N 0.184 114.745 114.554 0.013 0.000 2.699 427 T HA -0.229 4.122 4.350 0.000 0.000 0.268 427 T C 1.928 176.641 174.700 0.022 0.000 1.036 427 T CA 1.377 63.493 62.100 0.028 0.000 1.147 427 T CB -0.583 68.317 68.868 0.053 0.000 0.862 427 T HN 0.443 nan 8.240 nan 0.000 0.446 428 C N 1.323 120.634 119.300 0.018 0.000 2.393 428 C HA -0.101 4.359 4.460 0.000 0.000 0.276 428 C C 2.885 177.872 174.990 -0.004 0.000 1.215 428 C CA 0.670 59.691 59.018 0.005 0.000 1.743 428 C CB -1.048 26.685 27.740 -0.012 0.000 2.044 428 C HN 0.561 nan 8.230 nan 0.000 0.464 429 R N 0.253 120.742 120.500 -0.019 0.000 2.075 429 R HA -0.135 4.205 4.340 0.000 0.000 0.232 429 R C 2.358 178.655 176.300 -0.004 0.000 1.126 429 R CA 1.306 57.395 56.100 -0.018 0.000 0.963 429 R CB -0.404 29.873 30.300 -0.038 0.000 0.858 429 R HN 0.679 nan 8.270 nan 0.000 0.435 430 Q N 0.540 120.338 119.800 -0.002 0.000 2.124 430 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 430 Q C 1.919 177.934 176.000 0.025 0.000 0.977 430 Q CA 0.992 56.801 55.803 0.009 0.000 0.850 430 Q CB -0.001 28.742 28.738 0.007 0.000 0.901 430 Q HN 0.350 nan 8.270 nan 0.000 0.429 431 L N 1.141 122.379 121.223 0.024 0.000 2.622 431 L HA -0.073 4.267 4.340 0.000 0.000 0.233 431 L C 1.150 178.041 176.870 0.036 0.000 1.156 431 L CA -0.106 54.752 54.840 0.030 0.000 0.866 431 L CB -0.219 41.856 42.059 0.027 0.000 0.980 431 L HN 0.190 nan 8.230 nan 0.000 0.448 432 N N 0.755 119.477 118.700 0.036 0.000 2.512 432 N HA -0.072 4.668 4.740 0.000 0.000 0.183 432 N C 1.528 177.072 175.510 0.057 0.000 1.073 432 N CA 0.875 53.953 53.050 0.045 0.000 0.911 432 N CB 0.051 38.562 38.487 0.041 0.000 0.964 432 N HN 0.552 nan 8.380 nan 0.000 0.447 433 I N -3.485 117.122 120.570 0.061 0.000 3.928 433 I HA 0.253 4.423 4.170 0.000 0.000 0.335 433 I C -0.381 175.764 176.117 0.046 0.000 1.325 433 I CA -0.048 61.293 61.300 0.068 0.000 1.107 433 I CB 0.132 38.195 38.000 0.105 0.000 1.014 433 I HN -0.304 nan 8.210 nan 0.000 0.400 434 T N 2.820 117.398 114.554 0.040 0.000 2.771 434 T HA 0.191 4.541 4.350 0.000 0.000 0.281 434 T C -0.213 174.504 174.700 0.028 0.000 0.982 434 T CA -0.308 61.809 62.100 0.030 0.000 0.978 434 T CB 1.394 70.281 68.868 0.030 0.000 0.930 434 T HN 0.279 nan 8.240 nan 0.000 0.447 435 Q N 2.012 121.820 119.800 0.014 0.000 2.364 435 Q HA 0.235 4.575 4.340 0.000 0.000 0.267 435 Q C 1.097 177.115 176.000 0.029 0.000 0.999 435 Q CA 1.177 56.986 55.803 0.010 0.000 0.886 435 Q CB 0.401 29.123 28.738 -0.027 0.000 1.243 435 Q HN 1.072 nan 8.270 nan 0.000 0.415 436 G N 2.501 111.340 108.800 0.065 0.000 2.162 436 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 436 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 436 G C -0.229 174.712 174.900 0.069 0.000 0.976 436 G CA 0.280 45.447 45.100 0.111 0.000 0.655 436 G HN 0.579 nan 8.290 nan 0.000 0.533 437 V N 0.033 119.985 119.914 0.062 0.000 2.581 437 V HA 0.682 4.802 4.120 0.000 0.000 0.303 437 V C 0.032 176.169 176.094 0.071 0.000 1.041 437 V CA -0.740 61.588 62.300 0.046 0.000 0.907 437 V CB 1.909 33.751 31.823 0.033 0.000 0.994 437 V HN 0.337 nan 8.190 nan 0.000 0.442 438 E N 1.688 121.930 120.200 0.070 0.000 2.224 438 E HA 0.509 4.860 4.350 0.000 0.000 0.265 438 E C -1.133 175.412 176.600 -0.092 0.000 0.878 438 E CA -0.432 56.005 56.400 0.062 0.000 0.759 438 E CB 2.094 31.948 29.700 0.256 0.000 1.164 438 E HN 0.650 nan 8.360 nan 0.000 0.414 439 S N 1.733 117.363 115.700 -0.117 0.000 2.457 439 S HA 0.371 4.841 4.470 0.000 0.000 0.289 439 S C -0.347 174.107 174.600 -0.242 0.000 1.163 439 S CA -0.698 57.424 58.200 -0.130 0.000 1.078 439 S CB 1.075 64.254 63.200 -0.035 0.000 0.987 439 S HN 0.222 nan 8.310 nan 0.000 0.482 440 V N 4.232 124.009 119.914 -0.229 0.000 2.459 440 V HA 0.434 4.554 4.120 0.000 0.000 0.295 440 V C -0.538 175.588 176.094 0.053 0.000 1.029 440 V CA -0.840 61.352 62.300 -0.179 0.000 0.874 440 V CB 1.175 32.845 31.823 -0.256 0.000 0.985 440 V HN 0.816 nan 8.190 nan 0.000 0.438 441 F N 5.706 125.631 119.950 -0.041 0.000 2.411 441 F HA 0.567 5.095 4.527 0.000 0.000 0.350 441 F C -0.696 175.147 175.800 0.072 0.000 1.114 441 F CA -1.321 56.686 58.000 0.012 0.000 1.135 441 F CB 0.814 39.805 39.000 -0.016 0.000 1.120 441 F HN 0.425 nan 8.300 nan 0.000 0.495 442 F N 6.601 126.139 119.950 -0.687 0.000 2.375 442 F HA 0.268 4.796 4.527 0.000 0.000 0.361 442 F C -0.193 174.964 175.800 -1.072 0.000 1.117 442 F CA -0.837 56.754 58.000 -0.680 0.000 1.037 442 F CB 0.386 39.197 39.000 -0.315 0.000 1.192 442 F HN 0.393 nan 8.300 nan 0.000 0.452 443 D N 5.280 124.817 120.400 -1.437 0.000 2.416 443 D HA 0.210 4.850 4.640 0.000 0.000 0.240 443 D C 0.987 176.896 176.300 -0.652 0.000 1.250 443 D CA 0.347 53.770 54.000 -0.961 0.000 0.967 443 D CB 1.180 41.667 40.800 -0.521 0.000 1.059 443 D HN 0.693 nan 8.370 nan 0.000 0.512 444 A N 3.579 126.206 122.820 -0.322 0.000 2.015 444 A HA -0.163 4.157 4.320 0.000 0.000 0.219 444 A C 1.816 179.273 177.584 -0.212 0.000 1.163 444 A CA 0.894 52.840 52.037 -0.152 0.000 0.646 444 A CB -0.019 18.971 19.000 -0.016 0.000 0.806 444 A HN 0.415 nan 8.150 nan 0.000 0.448 445 D N 0.105 120.414 120.400 -0.153 0.000 2.149 445 D HA -0.149 4.491 4.640 0.000 0.000 0.198 445 D C 1.874 178.097 176.300 -0.130 0.000 0.990 445 D CA 1.774 55.707 54.000 -0.113 0.000 0.839 445 D CB -0.026 40.749 40.800 -0.042 0.000 0.948 445 D HN 0.813 nan 8.370 nan 0.000 0.460 446 K N -0.705 119.593 120.400 -0.171 0.000 2.402 446 K HA 0.209 4.529 4.320 0.000 0.000 0.204 446 K C 1.192 177.673 176.600 -0.198 0.000 1.056 446 K CA 0.053 56.245 56.287 -0.158 0.000 1.069 446 K CB 0.565 32.985 32.500 -0.133 0.000 0.888 446 K HN 0.094 nan 8.250 nan 0.000 0.546 447 L N 0.555 121.620 121.223 -0.264 0.000 2.920 447 L HA 0.326 4.666 4.340 0.000 0.000 0.257 447 L C 0.571 177.396 176.870 -0.075 0.000 1.150 447 L CA 0.132 54.822 54.840 -0.250 0.000 0.959 447 L CB 0.904 42.645 42.059 -0.531 0.000 1.321 447 L HN 0.476 nan 8.230 nan 0.000 0.555 448 G N -0.253 108.492 108.800 -0.092 0.000 2.631 448 G HA2 -0.213 3.747 3.960 0.000 0.000 0.504 448 G HA3 -0.213 3.747 3.960 0.000 0.000 0.504 448 G C -0.075 174.809 174.900 -0.028 0.000 1.306 448 G CA -0.429 44.632 45.100 -0.066 0.000 0.897 448 G HN 0.154 nan 8.290 nan 0.000 0.520 449 H N 0.479 119.619 119.070 0.116 0.000 2.548 449 H HA 0.090 4.646 4.556 0.000 0.000 0.268 449 H C 1.389 176.748 175.328 0.052 0.000 0.975 449 H CA 1.255 57.355 56.048 0.087 0.000 1.195 449 H CB 0.234 30.023 29.762 0.045 0.000 1.397 449 H HN 0.753 nan 8.280 nan 0.000 0.572 450 D N 1.904 122.406 120.400 0.170 0.000 2.812 450 D HA -0.150 4.490 4.640 0.000 0.000 0.237 450 D C 1.330 177.613 176.300 -0.028 0.000 1.162 450 D CA 0.652 54.685 54.000 0.055 0.000 0.740 450 D CB -0.550 40.187 40.800 -0.105 0.000 1.000 450 D HN 0.580 nan 8.370 nan 0.000 0.416 451 E N -0.386 119.821 120.200 0.011 0.000 2.204 451 E HA -0.102 4.248 4.350 0.000 0.000 0.194 451 E C 2.033 178.603 176.600 -0.051 0.000 0.989 451 E CA 1.213 57.606 56.400 -0.013 0.000 0.824 451 E CB -0.368 29.339 29.700 0.013 0.000 0.756 451 E HN 0.509 nan 8.360 nan 0.000 0.477 452 G N 1.265 110.013 108.800 -0.088 0.000 2.985 452 G HA2 -0.103 3.857 3.960 0.000 0.000 0.209 452 G HA3 -0.103 3.857 3.960 0.000 0.000 0.209 452 G C 0.650 175.441 174.900 -0.182 0.000 1.165 452 G CA 0.084 45.117 45.100 -0.111 0.000 0.776 452 G HN 0.023 nan 8.290 nan 0.000 0.541 453 K N -0.393 119.860 120.400 -0.245 0.000 3.595 453 K HA -0.268 4.053 4.320 0.000 0.000 0.284 453 K C 1.539 177.913 176.600 -0.376 0.000 1.150 453 K CA 1.960 58.011 56.287 -0.393 0.000 1.056 453 K CB -1.348 30.741 32.500 -0.684 0.000 1.354 453 K HN 0.628 nan 8.250 nan 0.000 0.448 454 E N 0.590 120.607 120.200 -0.306 0.000 2.150 454 E HA -0.107 4.243 4.350 0.000 0.000 0.193 454 E C 1.814 178.303 176.600 -0.186 0.000 0.985 454 E CA 1.745 58.001 56.400 -0.240 0.000 0.814 454 E CB -0.537 29.037 29.700 -0.210 0.000 0.752 454 E HN 0.703 nan 8.360 nan 0.000 0.466 455 H N 0.316 119.288 119.070 -0.163 0.000 2.357 455 H HA 0.132 4.689 4.556 0.000 0.000 0.301 455 H C 2.029 177.200 175.328 -0.261 0.000 1.082 455 H CA 1.238 57.209 56.048 -0.129 0.000 1.342 455 H CB 0.113 29.853 29.762 -0.036 0.000 1.389 455 H HN 0.011 nan 8.280 nan 0.000 0.511 456 R N 0.103 120.345 120.500 -0.430 0.000 2.090 456 R HA -0.070 4.270 4.340 0.000 0.000 0.228 456 R C 2.341 178.520 176.300 -0.201 0.000 1.110 456 R CA 0.907 56.712 56.100 -0.491 0.000 0.973 456 R CB -0.087 29.838 30.300 -0.624 0.000 0.869 456 R HN 0.122 nan 8.270 nan 0.000 0.440 457 V N 1.057 120.864 119.914 -0.178 0.000 2.295 457 V HA -0.248 3.872 4.120 0.000 0.000 0.246 457 V C 2.427 178.513 176.094 -0.013 0.000 1.049 457 V CA 2.043 64.295 62.300 -0.081 0.000 1.024 457 V CB -0.709 31.065 31.823 -0.082 0.000 0.648 457 V HN 0.403 nan 8.190 nan 0.000 0.447 458 A N -0.093 122.724 122.820 -0.004 0.000 1.978 458 A HA -0.148 4.172 4.320 0.000 0.000 0.220 458 A C 2.386 180.009 177.584 0.066 0.000 1.170 458 A CA 2.157 54.218 52.037 0.039 0.000 0.636 458 A CB -0.707 18.328 19.000 0.058 0.000 0.810 458 A HN 0.592 nan 8.150 nan 0.000 0.448 459 A N -0.627 122.237 122.820 0.073 0.000 1.930 459 A HA 0.178 4.498 4.320 0.000 0.000 0.217 459 A C 2.367 180.021 177.584 0.116 0.000 1.175 459 A CA 1.774 53.874 52.037 0.106 0.000 0.627 459 A CB -1.210 17.877 19.000 0.145 0.000 0.815 459 A HN 0.684 nan 8.150 nan 0.000 0.443 460 G N -0.604 108.245 108.800 0.082 0.000 2.402 460 G HA2 -0.052 3.908 3.960 0.000 0.000 0.216 460 G HA3 -0.052 3.908 3.960 0.000 0.000 0.216 460 G C 1.470 176.467 174.900 0.163 0.000 1.162 460 G CA 1.165 46.330 45.100 0.109 0.000 0.777 460 G HN 0.299 nan 8.290 nan 0.000 0.539 461 V N 0.775 120.755 119.914 0.110 0.000 2.358 461 V HA -0.133 3.987 4.120 0.000 0.000 0.246 461 V C 2.609 178.760 176.094 0.094 0.000 1.047 461 V CA 2.196 64.554 62.300 0.096 0.000 1.035 461 V CB -0.269 31.591 31.823 0.063 0.000 0.658 461 V HN 0.463 nan 8.190 nan 0.000 0.452 462 E N 0.175 120.435 120.200 0.100 0.000 2.110 462 E HA -0.246 4.104 4.350 0.000 0.000 0.193 462 E C 1.898 178.552 176.600 0.091 0.000 0.988 462 E CA 1.519 57.967 56.400 0.080 0.000 0.804 462 E CB -0.399 29.351 29.700 0.084 0.000 0.745 462 E HN 0.545 nan 8.360 nan 0.000 0.458 463 F N 0.404 120.359 119.950 0.007 0.000 2.134 463 F HA -0.070 4.457 4.527 0.000 0.000 0.299 463 F C 2.008 177.780 175.800 -0.047 0.000 1.097 463 F CA 1.573 59.569 58.000 -0.007 0.000 1.264 463 F CB -0.498 38.520 39.000 0.030 0.000 1.001 463 F HN 0.120 nan 8.300 nan 0.000 0.479 464 A N 0.084 122.960 122.820 0.092 0.000 1.969 464 A HA -0.136 4.184 4.320 0.000 0.000 0.218 464 A C 2.266 179.769 177.584 -0.136 0.000 1.169 464 A CA 1.264 53.315 52.037 0.023 0.000 0.635 464 A CB -0.548 18.572 19.000 0.200 0.000 0.810 464 A HN 0.243 nan 8.150 nan 0.000 0.445 465 K N 0.517 120.866 120.400 -0.086 0.000 2.097 465 K HA -0.094 4.226 4.320 0.000 0.000 0.205 465 K C 2.357 178.854 176.600 -0.172 0.000 1.050 465 K CA 1.633 57.862 56.287 -0.096 0.000 0.938 465 K CB -0.410 32.064 32.500 -0.044 0.000 0.718 465 K HN 0.661 nan 8.250 nan 0.000 0.442 466 S N 0.255 115.816 115.700 -0.231 0.000 2.461 466 S HA 0.033 4.503 4.470 0.000 0.000 0.228 466 S C 1.533 175.900 174.600 -0.387 0.000 1.005 466 S CA 0.575 58.621 58.200 -0.258 0.000 0.942 466 S CB 0.136 63.205 63.200 -0.219 0.000 0.776 466 S HN 0.027 nan 8.310 nan 0.000 0.514 467 K N 0.800 120.829 120.400 -0.618 0.000 2.404 467 K HA 0.268 4.588 4.320 0.000 0.000 0.194 467 K C 1.365 177.576 176.600 -0.648 0.000 1.023 467 K CA 0.601 56.396 56.287 -0.821 0.000 1.094 467 K CB -0.166 31.419 32.500 -1.524 0.000 0.841 467 K HN 0.583 nan 8.250 nan 0.000 0.523 468 G N 1.260 109.820 108.800 -0.398 0.000 2.148 468 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 468 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 468 G C 0.621 175.501 174.900 -0.033 0.000 0.981 468 G CA 0.419 45.415 45.100 -0.174 0.000 0.670 468 G HN 0.199 nan 8.290 nan 0.000 0.528 469 Y N -0.120 120.133 120.300 -0.078 0.000 2.200 469 Y HA 0.253 4.803 4.550 0.000 0.000 0.290 469 Y C 1.886 177.753 175.900 -0.054 0.000 1.137 469 Y CA 0.819 58.877 58.100 -0.070 0.000 1.163 469 Y CB -0.520 37.880 38.460 -0.100 0.000 0.988 469 Y HN 0.720 nan 8.280 nan 0.000 0.518 470 V N -1.227 118.745 119.914 0.096 0.000 2.789 470 V HA 0.704 4.824 4.120 0.000 0.000 0.311 470 V C -1.103 174.991 176.094 0.000 0.000 1.073 470 V CA -1.313 61.011 62.300 0.040 0.000 0.921 470 V CB 1.936 33.783 31.823 0.040 0.000 1.009 470 V HN -0.004 nan 8.190 nan 0.000 0.426 471 Q N 0.800 120.593 119.800 -0.012 0.000 2.351 471 Q HA 0.615 4.955 4.340 0.000 0.000 0.273 471 Q C -0.189 175.790 176.000 -0.035 0.000 1.077 471 Q CA -0.754 55.035 55.803 -0.025 0.000 0.843 471 Q CB 1.361 30.084 28.738 -0.024 0.000 1.367 471 Q HN 0.811 nan 8.270 nan 0.000 0.449 472 T N 1.632 116.165 114.554 -0.035 0.000 2.765 472 T HA 0.255 4.605 4.350 0.000 0.000 0.275 472 T C 1.059 175.720 174.700 -0.065 0.000 1.007 472 T CA 1.471 63.545 62.100 -0.043 0.000 1.175 472 T CB -0.466 68.382 68.868 -0.034 0.000 0.993 472 T HN 0.950 nan 8.240 nan 0.000 0.510 473 G N 2.862 111.606 108.800 -0.093 0.000 2.148 473 G HA2 -0.161 3.799 3.960 0.000 0.000 0.203 473 G HA3 -0.161 3.799 3.960 0.000 0.000 0.203 473 G C -0.283 174.482 174.900 -0.225 0.000 0.993 473 G CA -0.373 44.638 45.100 -0.148 0.000 0.661 473 G HN 0.670 nan 8.290 nan 0.000 0.518 474 D N -0.639 119.653 120.400 -0.179 0.000 2.332 474 D HA 0.603 5.243 4.640 0.000 0.000 0.252 474 D C -0.159 176.017 176.300 -0.207 0.000 1.050 474 D CA -0.213 53.678 54.000 -0.183 0.000 0.970 474 D CB 0.611 41.374 40.800 -0.061 0.000 1.141 474 D HN 0.054 nan 8.370 nan 0.000 0.485 475 Y N 0.130 120.423 120.300 -0.012 0.000 2.313 475 Y HA 0.295 4.845 4.550 0.000 0.000 0.332 475 Y C 0.313 176.200 175.900 -0.022 0.000 1.071 475 Y CA -0.749 57.341 58.100 -0.017 0.000 1.169 475 Y CB 1.292 39.738 38.460 -0.023 0.000 1.192 475 Y HN 0.175 nan 8.280 nan 0.000 0.487 476 C N 4.561 123.963 119.300 0.170 0.000 2.369 476 C HA 0.759 5.219 4.460 0.000 0.000 0.322 476 C C -0.674 174.350 174.990 0.057 0.000 1.258 476 C CA -0.718 58.350 59.018 0.083 0.000 1.487 476 C CB -0.264 27.516 27.740 0.067 0.000 2.165 476 C HN 0.614 nan 8.230 nan 0.000 0.483 477 V N 7.137 127.058 119.914 0.011 0.000 2.364 477 V HA 0.406 4.526 4.120 0.000 0.000 0.272 477 V C -0.011 176.078 176.094 -0.008 0.000 1.036 477 V CA -0.162 62.127 62.300 -0.019 0.000 0.880 477 V CB 1.309 33.097 31.823 -0.058 0.000 0.991 477 V HN 0.713 nan 8.190 nan 0.000 0.460 478 V N 7.108 127.019 119.914 -0.005 0.000 2.417 478 V HA 0.541 4.661 4.120 0.000 0.000 0.291 478 V C -0.215 175.856 176.094 -0.037 0.000 1.024 478 V CA -0.445 61.868 62.300 0.021 0.000 0.861 478 V CB 1.768 33.636 31.823 0.076 0.000 0.985 478 V HN 0.679 nan 8.190 nan 0.000 0.436 479 I N 6.019 126.588 120.570 -0.002 0.000 2.436 479 I HA 0.731 4.901 4.170 0.000 0.000 0.289 479 I C -0.092 176.039 176.117 0.023 0.000 1.010 479 I CA -0.160 61.107 61.300 -0.055 0.000 1.098 479 I CB 1.449 39.443 38.000 -0.011 0.000 1.266 479 I HN 1.037 nan 8.210 nan 0.000 0.434 480 H N 4.056 123.108 119.070 -0.030 0.000 3.255 480 H HA 0.842 5.398 4.556 0.000 0.000 0.273 480 H C -1.233 174.051 175.328 -0.073 0.000 1.573 480 H CA -0.927 55.092 56.048 -0.048 0.000 1.198 480 H CB 0.582 30.308 29.762 -0.060 0.000 1.880 480 H HN 0.525 nan 8.280 nan 0.000 0.747 481 A N 0.211 123.101 122.820 0.116 0.000 2.269 481 A HA 0.532 4.852 4.320 0.000 0.000 0.327 481 A C -0.433 177.178 177.584 0.045 0.000 1.112 481 A CA -0.078 51.934 52.037 -0.042 0.000 0.865 481 A CB 0.288 19.201 19.000 -0.145 0.000 1.227 481 A HN 0.802 nan 8.150 nan 0.000 0.498 482 D N -0.456 119.890 120.400 -0.090 0.000 2.348 482 D HA 0.001 4.641 4.640 0.000 0.000 0.272 482 D C 1.358 177.612 176.300 -0.076 0.000 1.237 482 D CA 0.559 54.513 54.000 -0.076 0.000 1.042 482 D CB -0.363 40.329 40.800 -0.181 0.000 1.117 482 D HN 0.704 nan 8.370 nan 0.000 0.548 483 H N -1.301 117.760 119.070 -0.016 0.000 2.423 483 H HA -0.029 4.527 4.556 0.000 0.000 0.297 483 H C 1.503 176.809 175.328 -0.036 0.000 1.075 483 H CA 1.325 57.359 56.048 -0.024 0.000 1.342 483 H CB 0.036 29.786 29.762 -0.021 0.000 1.395 483 H HN 0.398 nan 8.280 nan 0.000 0.530 484 K N 1.293 121.408 120.400 -0.476 0.000 2.121 484 K HA 0.107 4.428 4.320 0.000 0.000 0.203 484 K C 0.416 176.907 176.600 -0.182 0.000 1.041 484 K CA 0.270 56.400 56.287 -0.262 0.000 0.969 484 K CB 0.450 32.744 32.500 -0.343 0.000 0.799 484 K HN 0.036 nan 8.250 nan 0.000 0.456 485 V N 4.173 123.942 119.914 -0.242 0.000 2.529 485 V HA 0.007 4.127 4.120 0.000 0.000 0.292 485 V C -0.195 175.757 176.094 -0.237 0.000 1.028 485 V CA 0.354 62.498 62.300 -0.261 0.000 1.074 485 V CB 0.838 32.408 31.823 -0.423 0.000 0.958 485 V HN 0.204 nan 8.190 nan 0.000 0.481 486 K N 3.895 124.196 120.400 -0.166 0.000 2.323 486 K HA 0.674 4.994 4.320 0.000 0.000 0.259 486 K C 0.778 177.346 176.600 -0.053 0.000 0.947 486 K CA 0.140 56.365 56.287 -0.103 0.000 0.819 486 K CB 1.548 34.017 32.500 -0.052 0.000 1.109 486 K HN 0.886 nan 8.250 nan 0.000 0.429 487 G N 2.092 110.875 108.800 -0.027 0.000 2.545 487 G HA2 -0.195 3.765 3.960 0.000 0.000 0.195 487 G HA3 -0.195 3.765 3.960 0.000 0.000 0.195 487 G C -0.539 174.483 174.900 0.203 0.000 1.009 487 G CA 0.225 45.387 45.100 0.102 0.000 0.703 487 G HN 0.605 nan 8.290 nan 0.000 0.479 488 Y N -1.757 118.548 120.300 0.009 0.000 2.670 488 Y HA 0.800 5.350 4.550 0.000 0.000 0.334 488 Y C -0.237 175.670 175.900 0.012 0.000 1.185 488 Y CA -1.321 56.787 58.100 0.014 0.000 1.053 488 Y CB 0.827 39.295 38.460 0.013 0.000 1.298 488 Y HN 0.876 nan 8.280 nan 0.000 0.459 489 A N 1.426 124.318 122.820 0.119 0.000 2.269 489 A HA 0.346 4.666 4.320 0.000 0.000 0.302 489 A C -0.093 177.536 177.584 0.075 0.000 1.266 489 A CA -0.204 51.846 52.037 0.021 0.000 0.894 489 A CB -0.908 18.125 19.000 0.055 0.000 1.147 489 A HN 0.943 nan 8.150 nan 0.000 0.537 490 N N 1.555 120.205 118.700 -0.083 0.000 2.187 490 N HA 0.101 4.841 4.740 0.000 0.000 0.212 490 N C 0.042 175.521 175.510 -0.051 0.000 1.152 490 N CA -0.230 52.821 53.050 0.003 0.000 0.872 490 N CB 0.405 38.859 38.487 -0.054 0.000 1.025 490 N HN 0.643 nan 8.380 nan 0.000 0.514 491 Q N 1.415 121.145 119.800 -0.116 0.000 2.285 491 Q HA 0.223 4.563 4.340 0.000 0.000 0.269 491 Q C -1.403 174.472 176.000 -0.208 0.000 1.030 491 Q CA -0.744 54.958 55.803 -0.168 0.000 0.788 491 Q CB 1.884 30.484 28.738 -0.230 0.000 1.266 491 Q HN 0.324 nan 8.270 nan 0.000 0.438 492 T N 1.302 115.769 114.554 -0.144 0.000 2.888 492 T HA 0.789 5.139 4.350 0.000 0.000 0.284 492 T C -0.674 173.954 174.700 -0.121 0.000 1.017 492 T CA -0.863 61.158 62.100 -0.131 0.000 1.022 492 T CB 1.175 69.994 68.868 -0.082 0.000 1.013 492 T HN 0.713 nan 8.240 nan 0.000 0.465 493 R N 2.524 122.962 120.500 -0.103 0.000 2.533 493 R HA 0.476 4.816 4.340 0.000 0.000 0.288 493 R C -1.207 175.071 176.300 -0.036 0.000 1.039 493 R CA -0.905 55.157 56.100 -0.062 0.000 0.909 493 R CB 1.067 31.340 30.300 -0.046 0.000 1.195 493 R HN 0.645 nan 8.270 nan 0.000 0.438 494 I N 5.218 125.763 120.570 -0.042 0.000 2.278 494 I HA 0.124 4.294 4.170 0.000 0.000 0.296 494 I C -0.057 176.084 176.117 0.040 0.000 1.121 494 I CA -0.745 60.532 61.300 -0.038 0.000 1.267 494 I CB 0.337 38.245 38.000 -0.154 0.000 1.447 494 I HN 0.475 nan 8.210 nan 0.000 0.509 495 L N 5.051 126.325 121.223 0.086 0.000 2.344 495 L HA 0.706 5.046 4.340 0.000 0.000 0.272 495 L C -0.726 176.245 176.870 0.168 0.000 1.035 495 L CA -0.794 54.113 54.840 0.112 0.000 0.807 495 L CB 0.932 43.033 42.059 0.070 0.000 1.237 495 L HN 0.281 nan 8.230 nan 0.000 0.442 496 L N 3.113 124.412 121.223 0.127 0.000 2.276 496 L HA 0.590 4.930 4.340 0.000 0.000 0.286 496 L C 0.016 176.891 176.870 0.007 0.000 1.061 496 L CA -0.297 54.572 54.840 0.048 0.000 0.807 496 L CB 1.487 43.549 42.059 0.005 0.000 1.177 496 L HN 0.702 nan 8.230 nan 0.000 0.429 497 V N 2.177 122.078 119.914 -0.021 0.000 2.775 497 V HA 0.554 4.674 4.120 0.000 0.000 0.299 497 V C 0.045 176.125 176.094 -0.024 0.000 1.062 497 V CA -0.351 61.943 62.300 -0.011 0.000 1.063 497 V CB 1.013 32.832 31.823 -0.006 0.000 0.994 497 V HN 0.907 nan 8.190 nan 0.000 0.483 498 E N 0.000 120.194 120.200 -0.010 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 498 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440