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 2z6z_1_F DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHSEL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.647 174.600 0.078 0.000 1.055 2 S CA 0.000 58.248 58.200 0.081 0.000 1.107 2 S CB 0.000 63.276 63.200 0.126 0.000 0.593 3 V N 1.813 121.772 119.914 0.074 0.000 3.380 3 V HA 0.404 4.522 4.120 -0.004 0.000 0.268 3 V C 0.491 176.593 176.094 0.014 0.000 1.168 3 V CA 0.489 62.814 62.300 0.043 0.000 1.156 3 V CB -0.579 31.279 31.823 0.057 0.000 0.785 3 V HN 0.674 nan 8.190 nan 0.000 0.487 4 I N 2.681 123.294 120.570 0.072 0.000 2.301 4 I HA 0.502 4.670 4.170 -0.004 0.000 0.292 4 I C 0.176 176.416 176.117 0.205 0.000 1.046 4 I CA -0.243 61.093 61.300 0.060 0.000 1.282 4 I CB 0.702 38.722 38.000 0.033 0.000 1.409 4 I HN 0.245 nan 8.210 nan 0.000 0.484 5 K N 7.717 128.202 120.400 0.143 0.000 2.139 5 K HA 0.455 4.772 4.320 -0.004 0.000 0.243 5 K C -1.678 175.108 176.600 0.311 0.000 0.983 5 K CA -1.988 54.426 56.287 0.211 0.000 0.890 5 K CB 0.771 33.328 32.500 0.096 0.000 1.090 5 K HN 0.058 nan 8.250 nan 0.000 0.445 6 P HA -0.113 nan 4.420 nan 0.000 0.216 6 P C -0.543 176.902 177.300 0.243 0.000 1.150 6 P CA 1.493 64.790 63.100 0.328 0.000 0.837 6 P CB 0.355 32.164 31.700 0.183 0.000 0.786 7 D N -0.673 119.830 120.400 0.172 0.000 2.593 7 D HA 0.388 5.026 4.640 -0.004 0.000 0.251 7 D C -0.028 176.348 176.300 0.126 0.000 1.140 7 D CA -0.070 54.017 54.000 0.145 0.000 0.855 7 D CB 1.682 42.539 40.800 0.095 0.000 1.267 7 D HN -0.018 nan 8.370 nan 0.000 0.532 8 M N 0.942 120.650 119.600 0.179 0.000 2.658 8 M HA 0.393 4.871 4.480 -0.004 0.000 0.295 8 M C -0.246 176.160 176.300 0.176 0.000 1.248 8 M CA -0.810 54.575 55.300 0.142 0.000 0.843 8 M CB 3.094 35.785 32.600 0.150 0.000 1.749 8 M HN -0.107 nan 8.290 nan 0.000 0.464 9 K N 0.907 121.365 120.400 0.097 0.000 2.211 9 K HA 0.842 5.159 4.320 -0.004 0.000 0.237 9 K C -1.204 175.481 176.600 0.141 0.000 1.002 9 K CA -0.705 55.633 56.287 0.084 0.000 0.885 9 K CB 1.913 34.420 32.500 0.012 0.000 1.136 9 K HN 0.510 nan 8.250 nan 0.000 0.448 10 I N 1.096 121.698 120.570 0.054 0.000 2.619 10 I HA 0.343 4.510 4.170 -0.004 0.000 0.292 10 I C -1.027 175.019 176.117 -0.118 0.000 1.100 10 I CA -0.818 60.462 61.300 -0.033 0.000 1.043 10 I CB 2.218 40.183 38.000 -0.059 0.000 1.239 10 I HN 0.347 nan 8.210 nan 0.000 0.420 11 K N 6.416 126.697 120.400 -0.198 0.000 2.482 11 K HA 0.768 5.085 4.320 -0.004 0.000 0.251 11 K C -1.663 174.837 176.600 -0.167 0.000 0.936 11 K CA -0.701 55.510 56.287 -0.127 0.000 0.791 11 K CB 2.976 35.443 32.500 -0.055 0.000 1.213 11 K HN 0.463 nan 8.250 nan 0.000 0.428 12 L N -0.938 120.250 121.223 -0.058 0.000 2.479 12 L HA 0.698 5.035 4.340 -0.004 0.000 0.255 12 L C -1.282 175.666 176.870 0.130 0.000 1.026 12 L CA -0.869 54.014 54.840 0.071 0.000 0.842 12 L CB 2.100 44.280 42.059 0.202 0.000 1.444 12 L HN 0.615 nan 8.230 nan 0.000 0.409 13 R N 2.113 122.721 120.500 0.180 0.000 2.533 13 R HA 0.731 5.069 4.340 -0.004 0.000 0.288 13 R C -1.826 174.589 176.300 0.192 0.000 1.039 13 R CA -0.652 55.547 56.100 0.165 0.000 0.909 13 R CB 1.809 32.169 30.300 0.100 0.000 1.195 13 R HN 1.012 nan 8.270 nan 0.000 0.438 14 M N 3.812 123.554 119.600 0.237 0.000 2.243 14 M HA 0.424 4.902 4.480 -0.004 0.000 0.324 14 M C -1.387 174.942 176.300 0.047 0.000 1.031 14 M CA -0.296 55.110 55.300 0.177 0.000 0.949 14 M CB 1.806 34.582 32.600 0.292 0.000 1.615 14 M HN 0.633 nan 8.290 nan 0.000 0.430 15 E N 3.050 123.216 120.200 -0.057 0.000 2.199 15 E HA 0.790 5.138 4.350 -0.004 0.000 0.269 15 E C -0.550 175.876 176.600 -0.290 0.000 0.899 15 E CA -0.733 55.561 56.400 -0.176 0.000 0.772 15 E CB 2.440 32.082 29.700 -0.097 0.000 1.155 15 E HN 0.961 nan 8.360 nan 0.000 0.408 16 G N 0.748 109.186 108.800 -0.603 0.000 2.490 16 G HA2 0.703 4.661 3.960 -0.004 0.000 0.308 16 G HA3 0.703 4.661 3.960 -0.004 0.000 0.308 16 G C -1.803 172.783 174.900 -0.523 0.000 1.286 16 G CA -0.108 44.691 45.100 -0.503 0.000 0.825 16 G HN 0.604 nan 8.290 nan 0.000 0.479 17 A N -1.482 121.333 122.820 -0.009 0.000 2.604 17 A HA 0.786 5.104 4.320 -0.004 0.000 0.295 17 A C -1.729 176.073 177.584 0.365 0.000 1.067 17 A CA -0.468 51.723 52.037 0.257 0.000 0.683 17 A CB 1.871 20.932 19.000 0.100 0.000 1.281 17 A HN 1.644 nan 8.150 nan 0.000 0.407 18 V N 2.301 122.407 119.914 0.321 0.000 2.525 18 V HA 0.408 4.525 4.120 -0.004 0.000 0.299 18 V C -0.063 176.150 176.094 0.198 0.000 1.034 18 V CA -0.467 61.910 62.300 0.129 0.000 0.863 18 V CB 1.366 32.951 31.823 -0.398 0.000 0.999 18 V HN 1.033 nan 8.190 nan 0.000 0.423 19 N N 3.838 122.644 118.700 0.176 0.000 2.708 19 N HA -0.212 4.526 4.740 -0.004 0.000 0.249 19 N C 1.120 176.674 175.510 0.074 0.000 1.097 19 N CA 1.977 55.120 53.050 0.155 0.000 0.710 19 N CB -1.086 37.540 38.487 0.231 0.000 1.032 19 N HN 1.557 nan 8.380 nan 0.000 0.551 20 G N -2.011 106.804 108.800 0.025 0.000 2.176 20 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.253 20 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.253 20 G C -0.349 174.435 174.900 -0.195 0.000 0.979 20 G CA 0.362 45.398 45.100 -0.106 0.000 0.641 20 G HN 0.641 nan 8.290 nan 0.000 0.530 21 H N 1.724 120.886 119.070 0.154 0.000 2.581 21 H HA 0.349 4.902 4.556 -0.005 0.000 0.308 21 H C -2.176 173.325 175.328 0.288 0.000 1.040 21 H CA -1.167 54.996 56.048 0.192 0.000 1.231 21 H CB 1.825 31.710 29.762 0.204 0.000 1.396 21 H HN 0.268 nan 8.280 nan 0.000 0.467 22 P HA 0.125 nan 4.420 nan 0.000 0.272 22 P C -0.629 176.889 177.300 0.363 0.000 1.223 22 P CA -0.025 63.211 63.100 0.226 0.000 0.784 22 P CB 0.883 32.639 31.700 0.092 0.000 0.923 23 F N -1.675 118.372 119.950 0.163 0.000 2.773 23 F HA 0.805 5.328 4.527 -0.007 0.000 0.314 23 F C -2.107 173.777 175.800 0.140 0.000 1.160 23 F CA -1.403 56.692 58.000 0.159 0.000 0.920 23 F CB 0.792 39.919 39.000 0.212 0.000 1.323 23 F HN 0.525 nan 8.300 nan 0.000 0.457 24 A N 1.674 124.632 122.820 0.229 0.000 2.520 24 A HA 0.856 5.174 4.320 -0.004 0.000 0.298 24 A C -1.754 175.999 177.584 0.281 0.000 1.051 24 A CA -0.689 51.427 52.037 0.132 0.000 0.690 24 A CB 1.391 20.432 19.000 0.068 0.000 1.281 24 A HN 0.848 nan 8.150 nan 0.000 0.402 25 I N 1.122 121.869 120.570 0.294 0.000 2.686 25 I HA 0.437 4.604 4.170 -0.004 0.000 0.295 25 I C -0.462 175.787 176.117 0.220 0.000 1.114 25 I CA -0.386 61.093 61.300 0.299 0.000 1.038 25 I CB 2.541 40.816 38.000 0.459 0.000 1.238 25 I HN 0.752 nan 8.210 nan 0.000 0.420 26 E N 2.771 123.047 120.200 0.127 0.000 2.299 26 E HA 0.792 5.140 4.350 -0.004 0.000 0.265 26 E C -0.604 176.002 176.600 0.008 0.000 0.911 26 E CA -0.958 55.492 56.400 0.082 0.000 0.789 26 E CB 2.980 32.718 29.700 0.063 0.000 1.246 26 E HN 0.773 nan 8.360 nan 0.000 0.427 27 G N -0.109 108.686 108.800 -0.009 0.000 2.704 27 G HA2 0.561 4.519 3.960 -0.004 0.000 0.293 27 G HA3 0.561 4.519 3.960 -0.004 0.000 0.293 27 G C -1.224 173.647 174.900 -0.048 0.000 1.421 27 G CA -0.633 44.430 45.100 -0.061 0.000 0.870 27 G HN 0.399 nan 8.290 nan 0.000 0.492 28 V N -1.476 118.406 119.914 -0.053 0.000 2.841 28 V HA 1.065 5.182 4.120 -0.004 0.000 0.310 28 V C 0.183 176.244 176.094 -0.054 0.000 1.090 28 V CA 0.082 62.352 62.300 -0.050 0.000 0.930 28 V CB 1.382 33.185 31.823 -0.033 0.000 1.014 28 V HN 1.911 nan 8.190 nan 0.000 0.425 29 G N 2.603 111.370 108.800 -0.055 0.000 2.619 29 G HA2 0.796 4.753 3.960 -0.004 0.000 0.305 29 G HA3 0.796 4.753 3.960 -0.004 0.000 0.305 29 G C -1.476 173.392 174.900 -0.052 0.000 1.330 29 G CA -0.287 44.774 45.100 -0.065 0.000 0.789 29 G HN 1.856 nan 8.290 nan 0.000 0.487 30 L N -2.817 118.351 121.223 -0.091 0.000 2.469 30 L HA 1.021 5.358 4.340 -0.004 0.000 0.256 30 L C -0.234 176.537 176.870 -0.165 0.000 1.006 30 L CA -0.809 53.998 54.840 -0.056 0.000 0.832 30 L CB 1.905 43.944 42.059 -0.034 0.000 1.421 30 L HN 1.414 nan 8.230 nan 0.000 0.410 31 G N 0.723 109.485 108.800 -0.063 0.000 2.623 31 G HA2 0.525 4.483 3.960 -0.004 0.000 0.290 31 G HA3 0.525 4.483 3.960 -0.004 0.000 0.290 31 G C -1.995 173.049 174.900 0.239 0.000 1.437 31 G CA -0.869 44.130 45.100 -0.169 0.000 0.798 31 G HN 0.572 nan 8.290 nan 0.000 0.488 32 K N 1.798 122.348 120.400 0.250 0.000 2.473 32 K HA 0.306 4.623 4.320 -0.004 0.000 0.246 32 K C -1.996 174.820 176.600 0.360 0.000 1.011 32 K CA -1.691 54.772 56.287 0.293 0.000 0.984 32 K CB 2.853 35.472 32.500 0.199 0.000 1.250 32 K HN 0.080 nan 8.250 nan 0.000 0.454 33 P HA -0.186 nan 4.420 nan 0.000 0.216 33 P C 0.467 177.683 177.300 -0.140 0.000 1.157 33 P CA 1.416 64.470 63.100 -0.076 0.000 0.880 33 P CB 0.119 31.536 31.700 -0.471 0.000 0.791 34 F N -0.902 119.145 119.950 0.162 0.000 2.661 34 F HA -0.017 4.508 4.527 -0.003 0.000 0.298 34 F C 1.984 177.876 175.800 0.153 0.000 1.137 34 F CA 0.690 58.775 58.000 0.142 0.000 1.454 34 F CB -0.397 38.668 39.000 0.108 0.000 1.103 34 F HN -0.094 nan 8.300 nan 0.000 0.577 35 E N -0.259 120.123 120.200 0.303 0.000 2.476 35 E HA 0.164 4.511 4.350 -0.004 0.000 0.199 35 E C 1.752 178.513 176.600 0.268 0.000 1.021 35 E CA 0.659 57.210 56.400 0.252 0.000 0.907 35 E CB -0.002 29.819 29.700 0.202 0.000 0.974 35 E HN 0.260 nan 8.360 nan 0.000 0.489 36 G N 2.252 111.210 108.800 0.263 0.000 2.246 36 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.273 36 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.273 36 G C -0.052 175.038 174.900 0.317 0.000 1.055 36 G CA 0.725 45.985 45.100 0.267 0.000 0.851 36 G HN 0.183 nan 8.290 nan 0.000 0.500 37 K N -0.323 120.228 120.400 0.251 0.000 2.375 37 K HA 0.682 5.000 4.320 -0.004 0.000 0.249 37 K C 0.053 176.609 176.600 -0.074 0.000 0.942 37 K CA -0.774 55.592 56.287 0.131 0.000 0.806 37 K CB 1.939 34.485 32.500 0.077 0.000 1.227 37 K HN 0.574 nan 8.250 nan 0.000 0.430 38 Q N -0.561 119.126 119.800 -0.189 0.000 2.522 38 Q HA 0.614 4.952 4.340 -0.004 0.000 0.285 38 Q C -1.492 174.293 176.000 -0.357 0.000 0.982 38 Q CA -1.059 54.490 55.803 -0.423 0.000 0.805 38 Q CB 2.022 30.277 28.738 -0.804 0.000 1.457 38 Q HN 0.630 nan 8.270 nan 0.000 0.394 39 S N 0.820 116.280 115.700 -0.400 0.000 2.579 39 S HA 0.906 5.373 4.470 -0.004 0.000 0.272 39 S C -0.695 173.772 174.600 -0.222 0.000 1.141 39 S CA -0.746 57.174 58.200 -0.466 0.000 0.843 39 S CB 1.756 64.395 63.200 -0.936 0.000 1.122 39 S HN 1.013 nan 8.310 nan 0.000 0.468 40 M N 0.026 119.567 119.600 -0.098 0.000 2.643 40 M HA 0.619 5.096 4.480 -0.004 0.000 0.276 40 M C -2.501 173.788 176.300 -0.018 0.000 1.200 40 M CA -0.659 54.609 55.300 -0.053 0.000 0.863 40 M CB 1.920 34.498 32.600 -0.037 0.000 1.711 40 M HN 0.436 nan 8.290 nan 0.000 0.492 41 D N 2.889 123.267 120.400 -0.038 0.000 2.344 41 D HA 0.674 5.311 4.640 -0.004 0.000 0.239 41 D C -1.243 175.016 176.300 -0.068 0.000 1.064 41 D CA -0.178 53.800 54.000 -0.036 0.000 0.829 41 D CB 2.429 43.213 40.800 -0.027 0.000 1.129 41 D HN 0.545 nan 8.370 nan 0.000 0.506 42 L N 1.896 123.069 121.223 -0.083 0.000 2.334 42 L HA 0.478 4.815 4.340 -0.004 0.000 0.276 42 L C 0.266 177.120 176.870 -0.027 0.000 1.014 42 L CA -0.678 54.094 54.840 -0.113 0.000 0.815 42 L CB 1.654 43.583 42.059 -0.216 0.000 1.268 42 L HN -0.026 nan 8.230 nan 0.000 0.428 43 K N 2.094 122.499 120.400 0.008 0.000 2.426 43 K HA 0.468 4.785 4.320 -0.004 0.000 0.254 43 K C -1.202 175.461 176.600 0.105 0.000 0.936 43 K CA -0.780 55.535 56.287 0.047 0.000 0.801 43 K CB 2.685 35.202 32.500 0.028 0.000 1.139 43 K HN 0.219 nan 8.250 nan 0.000 0.424 44 V N 4.846 124.841 119.914 0.135 0.000 2.479 44 V HA 0.006 4.124 4.120 -0.004 0.000 0.281 44 V C 0.907 177.080 176.094 0.132 0.000 1.031 44 V CA 0.289 62.695 62.300 0.176 0.000 1.038 44 V CB 0.658 32.581 31.823 0.166 0.000 0.981 44 V HN 0.703 nan 8.190 nan 0.000 0.478 45 K N 3.234 123.721 120.400 0.146 0.000 2.348 45 K HA 0.324 4.642 4.320 -0.004 0.000 0.194 45 K C 0.318 176.985 176.600 0.110 0.000 1.052 45 K CA 0.360 56.712 56.287 0.108 0.000 1.004 45 K CB 0.879 33.436 32.500 0.096 0.000 0.873 45 K HN 0.715 nan 8.250 nan 0.000 0.523 46 E N -1.086 119.204 120.200 0.150 0.000 2.366 46 E HA 0.425 4.773 4.350 -0.004 0.000 0.278 46 E C -0.327 176.400 176.600 0.211 0.000 0.923 46 E CA -0.248 56.240 56.400 0.147 0.000 0.761 46 E CB 2.145 31.918 29.700 0.122 0.000 1.231 46 E HN 0.129 nan 8.360 nan 0.000 0.443 47 G N 1.268 110.176 108.800 0.180 0.000 2.179 47 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.260 47 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.260 47 G C 0.480 175.461 174.900 0.134 0.000 0.977 47 G CA -0.072 45.153 45.100 0.210 0.000 0.641 47 G HN 0.739 nan 8.290 nan 0.000 0.533 48 G N 0.492 109.350 108.800 0.097 0.000 2.503 48 G HA2 0.633 4.590 3.960 -0.004 0.000 0.257 48 G HA3 0.633 4.590 3.960 -0.004 0.000 0.257 48 G C -1.071 173.839 174.900 0.016 0.000 1.214 48 G CA -0.189 44.934 45.100 0.039 0.000 0.839 48 G HN 0.397 nan 8.290 nan 0.000 0.559 49 P HA 0.249 nan 4.420 nan 0.000 0.280 49 P C -0.099 177.127 177.300 -0.123 0.000 1.244 49 P CA -0.450 62.622 63.100 -0.047 0.000 0.784 49 P CB 1.300 32.976 31.700 -0.039 0.000 0.913 50 L N 5.500 126.588 121.223 -0.224 0.000 2.513 50 L HA 0.047 4.384 4.340 -0.004 0.000 0.272 50 L C -0.780 175.789 176.870 -0.502 0.000 1.187 50 L CA -1.025 53.503 54.840 -0.521 0.000 0.895 50 L CB 0.081 41.584 42.059 -0.927 0.000 1.147 50 L HN 0.348 nan 8.230 nan 0.000 0.483 51 P HA 0.007 nan 4.420 nan 0.000 0.255 51 P C -0.369 176.816 177.300 -0.190 0.000 1.248 51 P CA 0.353 63.320 63.100 -0.221 0.000 0.807 51 P CB 0.069 31.706 31.700 -0.105 0.000 1.150 52 F N -1.267 118.541 119.950 -0.238 0.000 2.598 52 F HA 0.814 5.341 4.527 -0.001 0.000 0.327 52 F C -0.144 175.449 175.800 -0.346 0.000 1.057 52 F CA -2.404 55.413 58.000 -0.304 0.000 0.957 52 F CB 0.272 39.064 39.000 -0.347 0.000 1.278 52 F HN -0.212 nan 8.300 nan 0.000 0.484 53 A N 1.537 124.268 122.820 -0.148 0.000 2.545 53 A HA 0.048 4.365 4.320 -0.004 0.000 0.253 53 A C 0.495 177.986 177.584 -0.155 0.000 1.074 53 A CA -0.138 51.755 52.037 -0.241 0.000 0.760 53 A CB -0.973 17.892 19.000 -0.224 0.000 1.005 53 A HN 0.991 nan 8.150 nan 0.000 0.506 54 Y N 1.891 121.890 120.300 -0.502 0.000 2.256 54 Y HA -0.239 4.309 4.550 -0.003 0.000 0.288 54 Y C 1.659 177.524 175.900 -0.059 0.000 1.155 54 Y CA 2.413 60.310 58.100 -0.338 0.000 1.203 54 Y CB 0.171 38.302 38.460 -0.548 0.000 0.980 54 Y HN 0.796 nan 8.280 nan 0.000 0.530 55 D N 0.449 120.898 120.400 0.081 0.000 2.228 55 D HA -0.222 4.415 4.640 -0.004 0.000 0.203 55 D C 2.072 178.601 176.300 0.380 0.000 0.988 55 D CA 1.776 55.882 54.000 0.177 0.000 0.864 55 D CB -0.482 40.231 40.800 -0.144 0.000 0.928 55 D HN 0.691 nan 8.370 nan 0.000 0.469 56 I N -2.257 118.462 120.570 0.247 0.000 2.916 56 I HA -0.109 4.058 4.170 -0.004 0.000 0.267 56 I C 1.722 178.024 176.117 0.309 0.000 1.263 56 I CA 0.807 62.380 61.300 0.456 0.000 1.471 56 I CB -0.225 37.934 38.000 0.265 0.000 1.089 56 I HN -0.094 nan 8.210 nan 0.000 0.468 57 L N 1.043 122.258 121.223 -0.013 0.000 2.408 57 L HA 0.030 4.368 4.340 -0.004 0.000 0.215 57 L C 2.804 179.626 176.870 -0.079 0.000 1.081 57 L CA 0.987 55.607 54.840 -0.366 0.000 0.840 57 L CB -0.772 40.899 42.059 -0.646 0.000 1.002 57 L HN 0.347 nan 8.230 nan 0.000 0.468 58 T N -2.690 112.051 114.554 0.311 0.000 2.699 58 T HA -0.242 4.106 4.350 -0.004 0.000 0.268 58 T C 1.826 176.730 174.700 0.340 0.000 1.036 58 T CA 1.989 64.379 62.100 0.484 0.000 1.147 58 T CB -1.006 68.210 68.868 0.581 0.000 0.862 58 T HN 0.441 nan 8.240 nan 0.000 0.446 59 T N -0.762 113.925 114.554 0.221 0.000 3.160 59 T HA 0.170 4.517 4.350 -0.004 0.000 0.257 59 T C 1.746 176.509 174.700 0.105 0.000 1.147 59 T CA 0.386 62.538 62.100 0.087 0.000 1.064 59 T CB -0.471 68.389 68.868 -0.012 0.000 0.949 59 T HN 0.304 nan 8.240 nan 0.000 0.526 60 V N -0.209 119.783 119.914 0.130 0.000 2.825 60 V HA 0.269 4.387 4.120 -0.004 0.000 0.246 60 V C 1.045 177.274 176.094 0.226 0.000 1.068 60 V CA 0.274 62.714 62.300 0.233 0.000 1.088 60 V CB -0.573 31.323 31.823 0.121 0.000 0.733 60 V HN 0.350 nan 8.190 nan 0.000 0.468 66 R N 1.949 122.300 120.500 -0.249 0.000 2.357 66 R HA 0.079 4.416 4.340 -0.004 0.000 0.202 66 R C 1.512 177.519 176.300 -0.488 0.000 1.047 66 R CA 0.510 56.237 56.100 -0.622 0.000 1.034 66 R CB -0.344 28.953 30.300 -1.673 0.000 0.875 66 R HN 0.513 nan 8.270 nan 0.000 0.473 67 V N -0.241 119.490 119.914 -0.305 0.000 2.626 67 V HA -0.047 4.071 4.120 -0.004 0.000 0.252 67 V C 0.276 176.150 176.094 -0.367 0.000 1.067 67 V CA 1.157 63.280 62.300 -0.296 0.000 1.081 67 V CB -0.244 31.284 31.823 -0.491 0.000 0.686 67 V HN 0.219 nan 8.190 nan 0.000 0.468 68 F N 1.396 121.296 119.950 -0.084 0.000 2.640 68 F HA 0.604 5.128 4.527 -0.006 0.000 0.354 68 F C 0.357 176.165 175.800 0.013 0.000 1.213 68 F CA 0.302 58.289 58.000 -0.022 0.000 1.314 68 F CB -0.060 38.952 39.000 0.019 0.000 1.679 68 F HN 0.175 nan 8.300 nan 0.000 0.622 69 A N 1.769 124.683 122.820 0.157 0.000 2.488 69 A HA 0.427 4.744 4.320 -0.004 0.000 0.298 69 A C -0.876 176.820 177.584 0.187 0.000 1.044 69 A CA -0.994 51.120 52.037 0.129 0.000 0.693 69 A CB 1.177 20.241 19.000 0.106 0.000 1.272 69 A HN 0.320 nan 8.150 nan 0.000 0.402 70 K N 2.376 122.844 120.400 0.114 0.000 2.315 70 K HA 0.337 4.655 4.320 -0.004 0.000 0.291 70 K C -1.579 175.081 176.600 0.100 0.000 1.074 70 K CA 0.124 56.504 56.287 0.156 0.000 0.936 70 K CB 0.057 32.642 32.500 0.141 0.000 1.049 70 K HN 0.615 nan 8.250 nan 0.000 0.471 71 Y N 5.857 126.213 120.300 0.093 0.000 2.335 71 Y HA 0.239 4.786 4.550 -0.005 0.000 0.339 71 Y C -1.624 174.325 175.900 0.082 0.000 0.987 71 Y CA -2.042 56.101 58.100 0.071 0.000 1.140 71 Y CB 0.970 39.457 38.460 0.046 0.000 1.173 71 Y HN 0.620 nan 8.280 nan 0.000 0.486 72 P HA 0.021 nan 4.420 nan 0.000 0.272 72 P C 0.145 177.528 177.300 0.138 0.000 1.240 72 P CA -0.139 63.037 63.100 0.126 0.000 0.791 72 P CB 1.254 33.006 31.700 0.086 0.000 0.978 73 E N 1.098 121.360 120.200 0.104 0.000 2.204 73 E HA -0.139 4.209 4.350 -0.004 0.000 0.195 73 E C 1.366 178.006 176.600 0.066 0.000 0.990 73 E CA 0.957 57.408 56.400 0.084 0.000 0.821 73 E CB -0.448 29.288 29.700 0.061 0.000 0.750 73 E HN 0.570 nan 8.360 nan 0.000 0.477 74 N N 0.647 119.385 118.700 0.063 0.000 2.449 74 N HA -0.055 4.682 4.740 -0.004 0.000 0.191 74 N C 0.302 175.837 175.510 0.042 0.000 1.161 74 N CA 0.189 53.268 53.050 0.048 0.000 0.863 74 N CB 0.245 38.762 38.487 0.049 0.000 0.980 74 N HN 0.122 nan 8.380 nan 0.000 0.458 75 I N 1.103 121.707 120.570 0.057 0.000 2.436 75 I HA 0.210 4.378 4.170 -0.004 0.000 0.289 75 I C -0.263 175.869 176.117 0.025 0.000 1.010 75 I CA -1.182 60.133 61.300 0.025 0.000 1.098 75 I CB 2.605 40.618 38.000 0.022 0.000 1.266 75 I HN -0.290 nan 8.210 nan 0.000 0.434 76 V N 4.813 124.686 119.914 -0.068 0.000 2.599 76 V HA -0.073 4.045 4.120 -0.004 0.000 0.300 76 V C 0.343 176.279 176.094 -0.264 0.000 1.034 76 V CA 0.464 62.693 62.300 -0.119 0.000 1.115 76 V CB 0.502 32.263 31.823 -0.105 0.000 0.934 76 V HN 0.658 nan 8.190 nan 0.000 0.485 77 D N 3.697 123.888 120.400 -0.349 0.000 2.456 77 D HA 0.101 4.738 4.640 -0.004 0.000 0.219 77 D C 0.522 176.519 176.300 -0.505 0.000 1.126 77 D CA -0.362 53.221 54.000 -0.695 0.000 0.890 77 D CB 0.561 41.039 40.800 -0.536 0.000 1.025 77 D HN 0.583 nan 8.370 nan 0.000 0.511 78 Y N 3.801 123.646 120.300 -0.758 0.000 2.224 78 Y HA -0.236 4.313 4.550 -0.000 0.000 0.289 78 Y C 1.153 176.539 175.900 -0.856 0.000 1.146 78 Y CA 1.749 59.363 58.100 -0.810 0.000 1.182 78 Y CB -0.059 37.761 38.460 -1.067 0.000 0.983 78 Y HN 0.318 nan 8.280 nan 0.000 0.524 79 F N 0.146 119.868 119.950 -0.379 0.000 2.098 79 F HA -0.073 4.450 4.527 -0.007 0.000 0.294 79 F C 2.271 177.956 175.800 -0.191 0.000 1.107 79 F CA 1.471 59.203 58.000 -0.447 0.000 1.234 79 F CB -0.792 37.952 39.000 -0.427 0.000 1.002 79 F HN -0.193 nan 8.300 nan 0.000 0.472 80 K N 0.123 120.514 120.400 -0.016 0.000 2.211 80 K HA -0.166 4.151 4.320 -0.004 0.000 0.203 80 K C 1.952 178.589 176.600 0.062 0.000 1.050 80 K CA 1.151 57.475 56.287 0.061 0.000 0.945 80 K CB -0.332 32.135 32.500 -0.056 0.000 0.732 80 K HN 0.409 nan 8.250 nan 0.000 0.451 81 Q N 0.251 119.984 119.800 -0.112 0.000 2.297 81 Q HA -0.091 4.246 4.340 -0.004 0.000 0.204 81 Q C 2.097 177.990 176.000 -0.179 0.000 0.962 81 Q CA 1.408 57.127 55.803 -0.141 0.000 0.879 81 Q CB 0.076 28.676 28.738 -0.230 0.000 0.947 81 Q HN 0.330 nan 8.270 nan 0.000 0.462 82 S N -0.398 115.132 115.700 -0.283 0.000 2.447 82 S HA -0.055 4.412 4.470 -0.004 0.000 0.233 82 S C 0.484 174.860 174.600 -0.372 0.000 1.006 82 S CA 0.164 58.123 58.200 -0.403 0.000 0.957 82 S CB -0.147 62.721 63.200 -0.554 0.000 0.773 82 S HN 0.091 nan 8.310 nan 0.000 0.507 83 F N 2.503 122.466 119.950 0.021 0.000 2.370 83 F HA 0.424 4.948 4.527 -0.005 0.000 0.319 83 F C -0.870 174.945 175.800 0.025 0.000 1.129 83 F CA -2.279 55.761 58.000 0.067 0.000 1.109 83 F CB 0.462 39.539 39.000 0.129 0.000 1.262 83 F HN -0.125 nan 8.300 nan 0.000 0.534 84 P HA -0.149 nan 4.420 nan 0.000 0.220 84 P C 0.644 178.054 177.300 0.183 0.000 1.148 84 P CA 1.462 64.714 63.100 0.254 0.000 0.803 84 P CB 0.200 31.982 31.700 0.136 0.000 0.782 85 E N 0.199 120.419 120.200 0.033 0.000 2.118 85 E HA 0.072 4.419 4.350 -0.004 0.000 0.195 85 E C 1.442 177.979 176.600 -0.106 0.000 0.992 85 E CA 1.362 57.745 56.400 -0.028 0.000 0.804 85 E CB -0.841 28.822 29.700 -0.062 0.000 0.741 85 E HN 0.402 nan 8.360 nan 0.000 0.458 86 G N -0.707 107.849 108.800 -0.406 0.000 2.627 86 G HA2 -0.074 3.883 3.960 -0.004 0.000 0.214 86 G HA3 -0.074 3.883 3.960 -0.004 0.000 0.214 86 G C -0.856 173.863 174.900 -0.302 0.000 1.331 86 G CA -0.428 44.242 45.100 -0.717 0.000 0.891 86 G HN 0.380 nan 8.290 nan 0.000 0.539 87 Y N -2.135 117.984 120.300 -0.302 0.000 2.725 87 Y HA 0.867 5.414 4.550 -0.006 0.000 0.333 87 Y C -0.072 175.860 175.900 0.053 0.000 1.242 87 Y CA -0.498 57.555 58.100 -0.078 0.000 1.059 87 Y CB 0.929 39.393 38.460 0.006 0.000 1.306 87 Y HN 1.945 nan 8.280 nan 0.000 0.454 88 S N 0.911 116.650 115.700 0.065 0.000 2.595 88 S HA 0.842 5.310 4.470 -0.004 0.000 0.281 88 S C -1.539 173.196 174.600 0.226 0.000 1.117 88 S CA -0.632 57.517 58.200 -0.084 0.000 0.873 88 S CB 2.123 65.278 63.200 -0.075 0.000 1.108 88 S HN 1.455 nan 8.310 nan 0.000 0.477 89 W N 0.140 121.443 121.300 0.005 0.000 3.083 89 W HA 0.791 5.448 4.660 -0.005 0.000 0.333 89 W C -1.571 174.887 176.519 -0.102 0.000 1.217 89 W CA -0.815 56.531 57.345 0.002 0.000 1.170 89 W CB 0.862 30.357 29.460 0.058 0.000 1.437 89 W HN 0.742 nan 8.180 nan 0.000 0.557 90 E N 1.675 122.061 120.200 0.310 0.000 2.317 90 E HA 0.618 4.966 4.350 -0.004 0.000 0.270 90 E C -1.209 175.499 176.600 0.180 0.000 0.885 90 E CA -1.071 55.424 56.400 0.159 0.000 0.760 90 E CB 3.531 33.239 29.700 0.013 0.000 1.227 90 E HN 0.387 nan 8.360 nan 0.000 0.434 91 R N 1.188 121.765 120.500 0.129 0.000 2.604 91 R HA 0.446 4.784 4.340 -0.004 0.000 0.270 91 R C -1.755 174.471 176.300 -0.123 0.000 1.052 91 R CA -0.442 55.636 56.100 -0.038 0.000 0.902 91 R CB 2.135 32.377 30.300 -0.097 0.000 1.233 91 R HN 0.502 nan 8.270 nan 0.000 0.455 92 S N 3.701 119.298 115.700 -0.171 0.000 2.500 92 S HA 0.601 5.069 4.470 -0.004 0.000 0.301 92 S C -0.866 173.593 174.600 -0.235 0.000 1.092 92 S CA -0.684 57.410 58.200 -0.178 0.000 1.030 92 S CB 0.990 64.118 63.200 -0.121 0.000 1.031 92 S HN 0.555 nan 8.310 nan 0.000 0.483 93 M N 4.703 124.149 119.600 -0.257 0.000 2.046 93 M HA 0.331 4.808 4.480 -0.004 0.000 0.309 93 M C -0.285 175.914 176.300 -0.168 0.000 0.935 93 M CA -0.149 54.971 55.300 -0.299 0.000 0.915 93 M CB 1.296 33.619 32.600 -0.462 0.000 1.474 93 M HN 0.637 nan 8.290 nan 0.000 0.415 94 N N 2.957 121.573 118.700 -0.141 0.000 2.500 94 N HA 0.266 5.003 4.740 -0.004 0.000 0.236 94 N C -1.510 173.928 175.510 -0.121 0.000 1.022 94 N CA -0.379 52.622 53.050 -0.082 0.000 0.935 94 N CB 0.746 39.203 38.487 -0.050 0.000 1.147 94 N HN 0.466 nan 8.380 nan 0.000 0.512 95 Y N 1.376 121.675 120.300 -0.001 0.000 2.336 95 Y HA 0.016 4.571 4.550 0.008 0.000 0.331 95 Y C 1.847 177.729 175.900 -0.030 0.000 1.211 95 Y CA -0.270 57.802 58.100 -0.046 0.000 1.346 95 Y CB 0.900 39.394 38.460 0.055 0.000 1.271 95 Y HN 0.587 nan 8.280 nan 0.000 0.538 96 E N -0.017 120.226 120.200 0.072 0.000 2.267 96 E HA -0.223 4.125 4.350 -0.004 0.000 0.197 96 E C 0.290 177.000 176.600 0.182 0.000 0.998 96 E CA 1.528 57.995 56.400 0.112 0.000 0.830 96 E CB -0.180 29.581 29.700 0.102 0.000 0.751 96 E HN 0.762 nan 8.360 nan 0.000 0.491 97 D N -0.486 120.093 120.400 0.299 0.000 2.358 97 D HA 0.124 4.762 4.640 -0.004 0.000 0.224 97 D C 1.254 177.642 176.300 0.147 0.000 1.123 97 D CA 0.356 54.500 54.000 0.240 0.000 0.833 97 D CB 0.517 41.499 40.800 0.304 0.000 0.946 97 D HN 0.347 nan 8.370 nan 0.000 0.505 98 G N -0.593 108.271 108.800 0.107 0.000 2.213 98 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.236 98 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.236 98 G C 0.706 175.551 174.900 -0.092 0.000 0.991 98 G CA -0.138 44.971 45.100 0.016 0.000 0.629 98 G HN 0.769 nan 8.290 nan 0.000 0.517 99 G N 0.567 109.268 108.800 -0.164 0.000 2.365 99 G HA2 0.493 4.451 3.960 -0.004 0.000 0.249 99 G HA3 0.493 4.451 3.960 -0.004 0.000 0.249 99 G C -0.081 174.567 174.900 -0.421 0.000 1.288 99 G CA 0.146 44.782 45.100 -0.774 0.000 0.887 99 G HN 0.536 nan 8.290 nan 0.000 0.524 100 I N 1.318 121.621 120.570 -0.445 0.000 2.466 100 I HA 0.295 4.462 4.170 -0.004 0.000 0.289 100 I C -0.462 175.551 176.117 -0.172 0.000 1.026 100 I CA -0.801 60.395 61.300 -0.174 0.000 1.078 100 I CB 1.370 39.283 38.000 -0.144 0.000 1.249 100 I HN 0.278 nan 8.210 nan 0.000 0.429 101 C N 5.186 124.441 119.300 -0.074 0.000 2.369 101 C HA 0.454 4.911 4.460 -0.004 0.000 0.322 101 C C 0.399 175.191 174.990 -0.329 0.000 1.258 101 C CA -0.758 58.120 59.018 -0.233 0.000 1.487 101 C CB 0.651 28.314 27.740 -0.128 0.000 2.165 101 C HN 0.729 nan 8.230 nan 0.000 0.483 102 N N 1.177 119.637 118.700 -0.400 0.000 2.399 102 N HA 0.744 5.482 4.740 -0.004 0.000 0.295 102 N C -0.683 174.610 175.510 -0.363 0.000 1.048 102 N CA -0.186 52.685 53.050 -0.298 0.000 0.886 102 N CB 1.582 39.943 38.487 -0.210 0.000 1.185 102 N HN 0.859 nan 8.380 nan 0.000 0.487 103 A N 0.918 123.618 122.820 -0.200 0.000 2.572 103 A HA 0.771 5.088 4.320 -0.004 0.000 0.295 103 A C -0.698 176.801 177.584 -0.141 0.000 1.072 103 A CA -0.649 51.314 52.037 -0.123 0.000 0.691 103 A CB 1.560 20.604 19.000 0.073 0.000 1.291 103 A HN 0.557 nan 8.150 nan 0.000 0.404 104 T N -0.753 113.596 114.554 -0.341 0.000 2.900 104 T HA 0.740 5.087 4.350 -0.004 0.000 0.303 104 T C -1.227 172.965 174.700 -0.847 0.000 1.142 104 T CA -0.781 60.981 62.100 -0.562 0.000 1.007 104 T CB 1.892 70.572 68.868 -0.314 0.000 1.156 104 T HN 0.833 nan 8.240 nan 0.000 0.490 105 N N 0.705 118.699 118.700 -1.177 0.000 2.425 105 N HA 0.376 5.114 4.740 -0.004 0.000 0.289 105 N C -2.352 172.746 175.510 -0.688 0.000 1.074 105 N CA -0.448 52.011 53.050 -0.985 0.000 0.905 105 N CB 2.466 40.108 38.487 -1.408 0.000 1.586 105 N HN 0.923 nan 8.380 nan 0.000 0.490 106 D N 3.028 123.209 120.400 -0.366 0.000 2.349 106 D HA 0.437 5.075 4.640 -0.004 0.000 0.232 106 D C -0.465 175.751 176.300 -0.139 0.000 1.071 106 D CA -0.307 53.552 54.000 -0.235 0.000 0.832 106 D CB 0.659 41.382 40.800 -0.129 0.000 1.086 106 D HN 0.439 nan 8.370 nan 0.000 0.504 107 I N 4.069 124.530 120.570 -0.181 0.000 2.330 107 I HA 0.300 4.467 4.170 -0.004 0.000 0.289 107 I C 0.533 176.768 176.117 0.198 0.000 1.001 107 I CA -0.472 60.853 61.300 0.041 0.000 1.193 107 I CB 1.468 39.415 38.000 -0.089 0.000 1.345 107 I HN 0.397 nan 8.210 nan 0.000 0.461 108 T N 3.708 118.447 114.554 0.309 0.000 2.927 108 T HA 0.759 5.107 4.350 -0.004 0.000 0.286 108 T C -0.798 174.152 174.700 0.417 0.000 1.040 108 T CA -0.880 61.405 62.100 0.308 0.000 1.010 108 T CB 2.250 71.218 68.868 0.166 0.000 1.177 108 T HN 0.295 nan 8.240 nan 0.000 0.546 109 L N 1.260 122.674 121.223 0.318 0.000 2.406 109 L HA 0.658 4.995 4.340 -0.004 0.000 0.272 109 L C -1.738 175.166 176.870 0.056 0.000 0.980 109 L CA -0.364 54.570 54.840 0.156 0.000 0.831 109 L CB 1.855 44.014 42.059 0.165 0.000 1.253 109 L HN 0.831 nan 8.230 nan 0.000 0.406 110 D N 4.236 124.631 120.400 -0.009 0.000 2.464 110 D HA 0.603 5.241 4.640 -0.004 0.000 0.243 110 D C 0.727 176.996 176.300 -0.051 0.000 1.104 110 D CA 0.973 54.967 54.000 -0.011 0.000 0.883 110 D CB 1.049 41.851 40.800 0.003 0.000 1.050 110 D HN 0.920 nan 8.370 nan 0.000 0.524 111 G N 4.702 113.473 108.800 -0.049 0.000 2.595 111 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.297 111 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.297 111 G C 0.546 175.375 174.900 -0.117 0.000 1.181 111 G CA 0.530 45.594 45.100 -0.060 0.000 0.963 111 G HN 0.605 nan 8.290 nan 0.000 0.541 112 D N 0.182 120.508 120.400 -0.124 0.000 2.440 112 D HA 0.318 4.955 4.640 -0.004 0.000 0.216 112 D C 0.423 176.582 176.300 -0.236 0.000 1.150 112 D CA 0.584 54.480 54.000 -0.173 0.000 0.832 112 D CB -0.237 40.512 40.800 -0.086 0.000 0.992 112 D HN 0.678 nan 8.370 nan 0.000 0.502 113 C N 1.469 120.635 119.300 -0.223 0.000 2.319 113 C HA 0.526 4.984 4.460 -0.004 0.000 0.323 113 C C -0.624 174.247 174.990 -0.197 0.000 1.277 113 C CA -0.715 58.198 59.018 -0.175 0.000 1.517 113 C CB -0.873 26.824 27.740 -0.071 0.000 2.206 113 C HN 0.205 nan 8.230 nan 0.000 0.486 114 Y N 5.754 126.052 120.300 -0.003 0.000 2.346 114 Y HA 0.525 5.074 4.550 -0.002 0.000 0.330 114 Y C 0.819 176.713 175.900 -0.011 0.000 1.178 114 Y CA -0.305 57.826 58.100 0.052 0.000 1.331 114 Y CB 0.505 39.069 38.460 0.172 0.000 1.253 114 Y HN 0.390 nan 8.280 nan 0.000 0.529 115 I N 4.168 124.894 120.570 0.260 0.000 2.418 115 I HA 0.196 4.363 4.170 -0.004 0.000 0.287 115 I C -1.074 175.253 176.117 0.350 0.000 1.008 115 I CA -1.409 59.983 61.300 0.153 0.000 1.104 115 I CB 0.904 38.975 38.000 0.119 0.000 1.264 115 I HN 0.446 nan 8.210 nan 0.000 0.438 116 Y N 3.459 123.836 120.300 0.129 0.000 2.341 116 Y HA 0.434 4.983 4.550 -0.002 0.000 0.337 116 Y C 0.580 176.505 175.900 0.041 0.000 1.014 116 Y CA -1.641 56.507 58.100 0.080 0.000 1.111 116 Y CB 1.182 39.715 38.460 0.123 0.000 1.194 116 Y HN 0.509 nan 8.280 nan 0.000 0.462 117 E N 4.320 124.601 120.200 0.136 0.000 2.102 117 E HA 0.515 4.862 4.350 -0.004 0.000 0.263 117 E C -1.410 175.171 176.600 -0.031 0.000 0.894 117 E CA -0.237 56.192 56.400 0.048 0.000 0.746 117 E CB 0.597 30.300 29.700 0.005 0.000 1.129 117 E HN 0.664 nan 8.360 nan 0.000 0.416 118 I N 3.425 123.998 120.570 0.004 0.000 2.493 118 I HA 0.456 4.623 4.170 -0.004 0.000 0.298 118 I C -0.216 175.867 176.117 -0.057 0.000 0.998 118 I CA -0.988 60.273 61.300 -0.065 0.000 1.137 118 I CB 1.824 39.833 38.000 0.015 0.000 1.310 118 I HN 0.343 nan 8.210 nan 0.000 0.445 119 R N 5.271 125.711 120.500 -0.099 0.000 2.621 119 R HA 0.583 4.920 4.340 -0.004 0.000 0.292 119 R C -2.056 174.242 176.300 -0.003 0.000 0.969 119 R CA -0.526 55.533 56.100 -0.068 0.000 0.887 119 R CB 1.265 31.503 30.300 -0.103 0.000 1.180 119 R HN 0.490 nan 8.270 nan 0.000 0.450 120 F N 3.459 123.328 119.950 -0.136 0.000 2.557 120 F HA 0.501 5.027 4.527 -0.001 0.000 0.316 120 F C -1.422 174.347 175.800 -0.053 0.000 1.141 120 F CA -0.495 57.460 58.000 -0.075 0.000 0.922 120 F CB 1.963 40.958 39.000 -0.009 0.000 1.194 120 F HN 0.517 nan 8.300 nan 0.000 0.443 121 D N 4.746 124.884 120.400 -0.437 0.000 2.575 121 D HA 0.341 4.978 4.640 -0.004 0.000 0.250 121 D C -0.619 175.488 176.300 -0.321 0.000 1.279 121 D CA -0.383 53.479 54.000 -0.230 0.000 0.925 121 D CB 2.101 42.810 40.800 -0.151 0.000 1.261 121 D HN 0.761 nan 8.370 nan 0.000 0.567 122 G N 0.591 109.327 108.800 -0.107 0.000 2.415 122 G HA2 0.630 4.588 3.960 -0.004 0.000 0.327 122 G HA3 0.630 4.588 3.960 -0.004 0.000 0.327 122 G C -0.104 174.812 174.900 0.027 0.000 1.182 122 G CA -0.562 44.538 45.100 0.000 0.000 0.924 122 G HN 0.325 nan 8.290 nan 0.000 0.470 123 V N -0.374 119.472 119.914 -0.113 0.000 3.130 123 V HA 0.683 4.800 4.120 -0.004 0.000 0.310 123 V C 0.272 176.228 176.094 -0.229 0.000 1.158 123 V CA -1.191 61.050 62.300 -0.098 0.000 1.029 123 V CB 1.855 33.626 31.823 -0.085 0.000 1.057 123 V HN 0.733 nan 8.190 nan 0.000 0.436 124 N N -0.556 118.079 118.700 -0.107 0.000 2.741 124 N HA -0.188 4.549 4.740 -0.004 0.000 0.250 124 N C -0.706 174.735 175.510 -0.115 0.000 1.115 124 N CA 1.115 54.104 53.050 -0.102 0.000 0.724 124 N CB -1.444 36.972 38.487 -0.118 0.000 1.090 124 N HN 0.741 nan 8.380 nan 0.000 0.558 125 F N 1.307 121.265 119.950 0.013 0.000 2.472 125 F HA 0.264 4.793 4.527 0.003 0.000 0.364 125 F C -1.366 174.439 175.800 0.008 0.000 1.090 125 F CA -1.786 56.216 58.000 0.004 0.000 1.188 125 F CB 0.360 39.342 39.000 -0.030 0.000 1.105 125 F HN -0.140 nan 8.300 nan 0.000 0.536 126 P HA 0.054 nan 4.420 nan 0.000 0.268 126 P C 0.135 177.486 177.300 0.086 0.000 1.204 126 P CA 0.143 63.307 63.100 0.107 0.000 0.768 126 P CB 0.954 32.703 31.700 0.082 0.000 0.842 127 A N 3.950 126.807 122.820 0.062 0.000 1.978 127 A HA -0.217 4.100 4.320 -0.004 0.000 0.220 127 A C 1.542 179.131 177.584 0.010 0.000 1.170 127 A CA 1.996 54.057 52.037 0.040 0.000 0.636 127 A CB -1.016 18.005 19.000 0.036 0.000 0.810 127 A HN 0.706 nan 8.150 nan 0.000 0.448 128 N N -0.034 118.669 118.700 0.006 0.000 2.270 128 N HA 0.188 4.925 4.740 -0.004 0.000 0.198 128 N C 0.638 176.124 175.510 -0.040 0.000 1.117 128 N CA 0.553 53.593 53.050 -0.017 0.000 0.845 128 N CB -0.669 37.813 38.487 -0.008 0.000 0.980 128 N HN 0.253 nan 8.380 nan 0.000 0.486 129 G N 1.237 110.013 108.800 -0.039 0.000 2.599 129 G HA2 0.254 4.211 3.960 -0.004 0.000 0.264 129 G HA3 0.254 4.211 3.960 -0.004 0.000 0.264 129 G C -1.300 173.484 174.900 -0.193 0.000 1.200 129 G CA -1.117 43.923 45.100 -0.098 0.000 0.896 129 G HN 0.020 nan 8.290 nan 0.000 0.536 130 P HA -0.098 nan 4.420 nan 0.000 0.220 130 P C 1.806 178.899 177.300 -0.344 0.000 1.148 130 P CA 0.610 63.484 63.100 -0.377 0.000 0.803 130 P CB 0.205 31.566 31.700 -0.566 0.000 0.782 131 V N 0.037 119.724 119.914 -0.379 0.000 2.283 131 V HA -0.168 3.949 4.120 -0.004 0.000 0.243 131 V C 2.622 178.549 176.094 -0.278 0.000 1.039 131 V CA 1.689 63.754 62.300 -0.393 0.000 1.016 131 V CB -1.031 30.348 31.823 -0.740 0.000 0.650 131 V HN 0.019 nan 8.190 nan 0.000 0.449 132 M N -0.568 118.912 119.600 -0.201 0.000 2.419 132 M HA -0.003 4.474 4.480 -0.004 0.000 0.264 132 M C 1.837 178.075 176.300 -0.102 0.000 1.082 132 M CA 1.137 56.374 55.300 -0.106 0.000 1.119 132 M CB -0.909 31.671 32.600 -0.033 0.000 1.398 132 M HN 0.336 nan 8.290 nan 0.000 0.453 133 Q N 0.670 120.396 119.800 -0.122 0.000 2.360 133 Q HA 0.106 4.443 4.340 -0.004 0.000 0.202 133 Q C -0.107 175.819 176.000 -0.123 0.000 0.915 133 Q CA 0.042 55.781 55.803 -0.106 0.000 0.943 133 Q CB 0.247 28.925 28.738 -0.099 0.000 1.064 133 Q HN 0.464 nan 8.270 nan 0.000 0.511 134 K N 1.037 121.342 120.400 -0.158 0.000 3.419 134 K HA -0.171 4.146 4.320 -0.004 0.000 0.272 134 K C 0.238 176.751 176.600 -0.144 0.000 0.973 134 K CA 0.164 56.348 56.287 -0.172 0.000 0.749 134 K CB -0.539 31.863 32.500 -0.163 0.000 1.403 134 K HN 0.063 nan 8.250 nan 0.000 0.456 135 R N -0.271 120.133 120.500 -0.160 0.000 2.393 135 R HA 0.016 4.354 4.340 -0.004 0.000 0.244 135 R C 0.779 176.997 176.300 -0.137 0.000 0.920 135 R CA 0.573 56.592 56.100 -0.135 0.000 1.076 135 R CB 0.261 30.475 30.300 -0.143 0.000 1.119 135 R HN 0.530 nan 8.270 nan 0.000 0.524 136 T N -2.635 111.825 114.554 -0.155 0.000 2.910 136 T HA 0.327 4.674 4.350 -0.004 0.000 0.293 136 T C 1.343 175.979 174.700 -0.107 0.000 1.015 136 T CA -0.598 61.413 62.100 -0.148 0.000 1.094 136 T CB 1.944 70.696 68.868 -0.193 0.000 0.968 136 T HN -0.201 nan 8.240 nan 0.000 0.521 137 V N 2.173 122.033 119.914 -0.090 0.000 2.627 137 V HA 0.341 4.459 4.120 -0.004 0.000 0.239 137 V C 0.677 176.765 176.094 -0.009 0.000 1.077 137 V CA 1.127 63.406 62.300 -0.035 0.000 1.103 137 V CB -0.587 31.219 31.823 -0.028 0.000 0.802 137 V HN 1.173 nan 8.190 nan 0.000 0.482 138 K N -1.887 118.495 120.400 -0.031 0.000 2.711 138 K HA 0.212 4.530 4.320 -0.004 0.000 0.294 138 K C -2.151 174.467 176.600 0.029 0.000 1.037 138 K CA -0.864 55.442 56.287 0.030 0.000 0.858 138 K CB 0.574 33.158 32.500 0.141 0.000 1.521 138 K HN 0.019 nan 8.250 nan 0.000 0.386 139 W N 1.645 123.057 121.300 0.187 0.000 2.316 139 W HA 0.277 4.928 4.660 -0.014 0.000 0.321 139 W C 0.406 177.030 176.519 0.176 0.000 1.203 139 W CA -0.257 57.193 57.345 0.176 0.000 1.214 139 W CB 0.993 30.551 29.460 0.164 0.000 1.169 139 W HN 0.319 nan 8.180 nan 0.000 0.561 140 E N 2.685 123.133 120.200 0.413 0.000 2.349 140 E HA 0.230 4.577 4.350 -0.004 0.000 0.262 140 E C -1.992 174.695 176.600 0.145 0.000 1.088 140 E CA -1.686 54.854 56.400 0.233 0.000 0.899 140 E CB -0.057 29.745 29.700 0.169 0.000 1.044 140 E HN 0.009 nan 8.360 nan 0.000 0.420 141 P HA 0.004 nan 4.420 nan 0.000 0.271 141 P C -0.592 176.692 177.300 -0.025 0.000 1.233 141 P CA 0.192 63.217 63.100 -0.124 0.000 0.789 141 P CB 0.611 32.103 31.700 -0.347 0.000 0.951 142 S N -1.042 114.664 115.700 0.009 0.000 2.671 142 S HA 0.696 5.163 4.470 -0.004 0.000 0.277 142 S C -1.194 173.432 174.600 0.044 0.000 1.165 142 S CA -0.639 57.557 58.200 -0.007 0.000 0.822 142 S CB 1.258 64.407 63.200 -0.084 0.000 1.150 142 S HN 0.226 nan 8.310 nan 0.000 0.479 143 T N 1.398 115.971 114.554 0.032 0.000 2.864 143 T HA 0.449 4.797 4.350 -0.004 0.000 0.299 143 T C -0.912 173.840 174.700 0.086 0.000 1.011 143 T CA -0.427 61.717 62.100 0.074 0.000 0.975 143 T CB 1.136 70.035 68.868 0.052 0.000 0.962 143 T HN 0.708 nan 8.240 nan 0.000 0.448 144 E N 2.645 122.918 120.200 0.120 0.000 2.283 144 E HA 0.340 4.687 4.350 -0.004 0.000 0.278 144 E C -0.776 175.835 176.600 0.018 0.000 1.027 144 E CA -0.772 55.674 56.400 0.077 0.000 0.843 144 E CB 0.566 30.360 29.700 0.158 0.000 1.062 144 E HN 0.157 nan 8.360 nan 0.000 0.401 145 K N 3.658 124.050 120.400 -0.013 0.000 2.263 145 K HA 0.351 4.669 4.320 -0.004 0.000 0.272 145 K C -1.166 175.264 176.600 -0.283 0.000 1.033 145 K CA -0.368 55.808 56.287 -0.185 0.000 0.884 145 K CB 1.016 33.514 32.500 -0.002 0.000 1.107 145 K HN 0.343 nan 8.250 nan 0.000 0.460 146 L N 4.860 125.686 121.223 -0.661 0.000 2.322 146 L HA 0.575 4.913 4.340 -0.004 0.000 0.281 146 L C -0.907 175.641 176.870 -0.536 0.000 1.014 146 L CA -0.807 53.698 54.840 -0.558 0.000 0.815 146 L CB 0.659 42.294 42.059 -0.706 0.000 1.247 146 L HN 0.558 nan 8.230 nan 0.000 0.421 147 Y N 0.614 120.697 120.300 -0.361 0.000 2.581 147 Y HA 0.779 5.321 4.550 -0.012 0.000 0.337 147 Y C -0.954 174.892 175.900 -0.090 0.000 1.108 147 Y CA -1.641 56.359 58.100 -0.166 0.000 1.033 147 Y CB 0.709 39.186 38.460 0.029 0.000 1.318 147 Y HN 0.170 nan 8.280 nan 0.000 0.459 148 V N 3.276 123.193 119.914 0.004 0.000 2.686 148 V HA 0.602 4.719 4.120 -0.004 0.000 0.295 148 V C -0.213 175.890 176.094 0.014 0.000 1.057 148 V CA -0.459 61.796 62.300 -0.075 0.000 1.012 148 V CB 1.362 33.166 31.823 -0.031 0.000 1.006 148 V HN 0.839 nan 8.190 nan 0.000 0.477 149 R N 2.594 123.065 120.500 -0.048 0.000 2.515 149 R HA 0.317 4.654 4.340 -0.004 0.000 0.278 149 R C -1.150 175.144 176.300 -0.011 0.000 1.107 149 R CA -0.483 55.625 56.100 0.013 0.000 0.945 149 R CB 1.087 31.413 30.300 0.042 0.000 1.219 149 R HN 0.760 nan 8.270 nan 0.000 0.434 150 D N 3.565 123.970 120.400 0.009 0.000 2.689 150 D HA -0.184 4.454 4.640 -0.004 0.000 0.237 150 D C 0.781 177.081 176.300 -0.000 0.000 1.148 150 D CA 2.121 56.124 54.000 0.005 0.000 0.656 150 D CB -1.086 39.716 40.800 0.003 0.000 1.050 150 D HN 1.090 nan 8.370 nan 0.000 0.426 151 G N -2.252 106.548 108.800 -0.000 0.000 2.189 151 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.267 151 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.267 151 G C 0.502 175.408 174.900 0.009 0.000 0.975 151 G CA 1.310 46.414 45.100 0.007 0.000 0.644 151 G HN 1.330 nan 8.290 nan 0.000 0.537 152 V N -3.000 116.895 119.914 -0.032 0.000 3.158 152 V HA 0.928 5.046 4.120 -0.004 0.000 0.315 152 V C 0.032 175.991 176.094 -0.225 0.000 1.148 152 V CA -1.511 60.750 62.300 -0.066 0.000 1.042 152 V CB 2.056 33.870 31.823 -0.015 0.000 1.101 152 V HN 0.717 nan 8.190 nan 0.000 0.448 153 L N 2.095 123.086 121.223 -0.385 0.000 2.295 153 L HA 0.682 5.019 4.340 -0.004 0.000 0.285 153 L C -0.173 176.559 176.870 -0.230 0.000 1.035 153 L CA -0.132 54.437 54.840 -0.451 0.000 0.806 153 L CB 1.135 42.658 42.059 -0.892 0.000 1.214 153 L HN 0.747 nan 8.230 nan 0.000 0.426 154 K N 3.352 123.496 120.400 -0.427 0.000 2.203 154 K HA 0.804 5.122 4.320 -0.004 0.000 0.251 154 K C -0.459 175.918 176.600 -0.373 0.000 0.944 154 K CA -0.638 55.335 56.287 -0.522 0.000 0.829 154 K CB 1.960 33.821 32.500 -1.065 0.000 1.125 154 K HN 0.790 nan 8.250 nan 0.000 0.430 155 G N 2.033 110.741 108.800 -0.154 0.000 2.744 155 G HA2 0.402 4.360 3.960 -0.004 0.000 0.286 155 G HA3 0.402 4.360 3.960 -0.004 0.000 0.286 155 G C -1.322 173.584 174.900 0.010 0.000 1.497 155 G CA -0.450 44.666 45.100 0.027 0.000 1.070 155 G HN 0.324 nan 8.290 nan 0.000 0.539 156 D N 0.518 120.964 120.400 0.077 0.000 2.350 156 D HA 0.632 5.270 4.640 -0.004 0.000 0.245 156 D C -0.740 175.582 176.300 0.038 0.000 1.036 156 D CA -0.347 53.704 54.000 0.086 0.000 0.848 156 D CB 2.793 43.688 40.800 0.157 0.000 1.307 156 D HN 0.374 nan 8.370 nan 0.000 0.469 157 V N 1.992 121.899 119.914 -0.012 0.000 2.932 157 V HA 0.367 4.485 4.120 -0.004 0.000 0.307 157 V C -1.593 174.386 176.094 -0.191 0.000 1.147 157 V CA -0.768 61.465 62.300 -0.113 0.000 0.951 157 V CB 2.292 33.986 31.823 -0.215 0.000 1.031 157 V HN 0.394 nan 8.190 nan 0.000 0.426 158 N N 6.785 125.394 118.700 -0.151 0.000 2.420 158 N HA 0.457 5.194 4.740 -0.004 0.000 0.249 158 N C -0.559 174.824 175.510 -0.211 0.000 1.033 158 N CA -0.207 52.757 53.050 -0.144 0.000 0.944 158 N CB 1.128 39.572 38.487 -0.073 0.000 1.113 158 N HN 0.596 nan 8.380 nan 0.000 0.502 159 M N 1.133 120.561 119.600 -0.288 0.000 2.598 159 M HA 0.647 5.125 4.480 -0.004 0.000 0.317 159 M C -0.140 176.221 176.300 0.102 0.000 1.201 159 M CA -0.959 54.202 55.300 -0.232 0.000 0.971 159 M CB 1.654 33.818 32.600 -0.727 0.000 1.657 159 M HN 0.402 nan 8.290 nan 0.000 0.470 160 A N 2.644 125.652 122.820 0.314 0.000 2.459 160 A HA 0.765 5.083 4.320 -0.004 0.000 0.296 160 A C -1.488 176.329 177.584 0.389 0.000 1.039 160 A CA -0.646 51.580 52.037 0.315 0.000 0.698 160 A CB 1.310 20.410 19.000 0.167 0.000 1.261 160 A HN 0.802 nan 8.150 nan 0.000 0.405 161 L N 2.552 123.897 121.223 0.203 0.000 2.282 161 L HA 0.462 4.799 4.340 -0.004 0.000 0.288 161 L C 0.800 177.707 176.870 0.061 0.000 1.033 161 L CA -0.525 54.300 54.840 -0.025 0.000 0.807 161 L CB 1.969 43.879 42.059 -0.248 0.000 1.209 161 L HN 0.853 nan 8.230 nan 0.000 0.423 162 S N 4.017 119.696 115.700 -0.036 0.000 2.565 162 S HA 0.585 5.052 4.470 -0.004 0.000 0.276 162 S C -0.363 174.123 174.600 -0.190 0.000 1.326 162 S CA -0.784 57.231 58.200 -0.308 0.000 1.045 162 S CB 0.866 63.936 63.200 -0.217 0.000 0.918 162 S HN 0.423 nan 8.310 nan 0.000 0.505 163 L N 2.069 123.166 121.223 -0.211 0.000 2.331 163 L HA 0.410 4.748 4.340 -0.004 0.000 0.275 163 L C 1.466 178.272 176.870 -0.108 0.000 1.022 163 L CA -0.742 54.020 54.840 -0.129 0.000 0.812 163 L CB 1.193 43.191 42.059 -0.102 0.000 1.257 163 L HN 0.789 nan 8.230 nan 0.000 0.435 164 E N 2.128 122.278 120.200 -0.084 0.000 2.153 164 E HA -0.143 4.205 4.350 -0.004 0.000 0.194 164 E C 1.650 178.219 176.600 -0.052 0.000 0.988 164 E CA 1.250 57.615 56.400 -0.059 0.000 0.811 164 E CB 0.051 29.722 29.700 -0.049 0.000 0.746 164 E HN 0.947 nan 8.360 nan 0.000 0.466 165 G N 0.589 109.355 108.800 -0.056 0.000 3.026 165 G HA2 0.280 4.237 3.960 -0.004 0.000 0.208 165 G HA3 0.280 4.237 3.960 -0.004 0.000 0.208 165 G C 0.529 175.407 174.900 -0.037 0.000 1.169 165 G CA 0.274 45.349 45.100 -0.042 0.000 0.788 165 G HN 0.431 nan 8.290 nan 0.000 0.533 166 G N -1.874 106.895 108.800 -0.052 0.000 2.663 166 G HA2 0.486 4.443 3.960 -0.004 0.000 0.686 166 G HA3 0.486 4.443 3.960 -0.004 0.000 0.686 166 G C 0.481 175.348 174.900 -0.055 0.000 1.246 166 G CA -0.025 45.046 45.100 -0.049 0.000 0.795 166 G HN 2.154 nan 8.290 nan 0.000 0.627 167 G N -0.026 108.744 108.800 -0.049 0.000 2.725 167 G HA2 0.349 4.306 3.960 -0.004 0.000 0.220 167 G HA3 0.349 4.306 3.960 -0.004 0.000 0.220 167 G C -0.418 174.401 174.900 -0.135 0.000 1.357 167 G CA 0.828 45.939 45.100 0.018 0.000 0.866 167 G HN 2.148 nan 8.290 nan 0.000 0.548 168 H N -1.887 117.232 119.070 0.081 0.000 2.894 168 H HA 0.666 5.219 4.556 -0.005 0.000 0.368 168 H C -1.082 174.364 175.328 0.197 0.000 1.181 168 H CA -0.385 55.733 56.048 0.115 0.000 1.146 168 H CB 1.873 31.692 29.762 0.096 0.000 1.839 168 H HN 0.761 nan 8.280 nan 0.000 0.557 169 Y N 1.723 122.129 120.300 0.176 0.000 2.338 169 Y HA 0.416 4.972 4.550 0.011 0.000 0.328 169 Y C -0.913 175.120 175.900 0.221 0.000 0.965 169 Y CA -0.996 57.201 58.100 0.162 0.000 1.208 169 Y CB 0.629 39.154 38.460 0.107 0.000 1.132 169 Y HN 0.474 nan 8.280 nan 0.000 0.469 170 R N 4.128 124.640 120.500 0.019 0.000 2.459 170 R HA 0.564 4.901 4.340 -0.004 0.000 0.281 170 R C -1.097 175.098 176.300 -0.175 0.000 1.050 170 R CA -0.353 55.727 56.100 -0.034 0.000 1.055 170 R CB 1.329 31.637 30.300 0.014 0.000 1.045 170 R HN 0.793 nan 8.270 nan 0.000 0.495 171 C N 2.022 121.256 119.300 -0.111 0.000 2.782 171 C HA 0.377 4.835 4.460 -0.004 0.000 0.328 171 C C -1.555 173.372 174.990 -0.105 0.000 1.145 171 C CA -0.682 58.198 59.018 -0.231 0.000 1.358 171 C CB 1.536 29.015 27.740 -0.435 0.000 1.841 171 C HN 0.707 nan 8.230 nan 0.000 0.477 172 D N 4.060 124.428 120.400 -0.053 0.000 2.256 172 D HA 0.525 5.163 4.640 -0.004 0.000 0.240 172 D C -0.717 175.699 176.300 0.193 0.000 1.062 172 D CA 0.044 54.055 54.000 0.018 0.000 0.832 172 D CB 1.015 41.810 40.800 -0.008 0.000 1.135 172 D HN 0.338 nan 8.370 nan 0.000 0.484 173 F N 1.440 121.286 119.950 -0.174 0.000 2.421 173 F HA 0.412 4.925 4.527 -0.024 0.000 0.337 173 F C 0.796 176.512 175.800 -0.139 0.000 1.105 173 F CA -0.765 57.123 58.000 -0.186 0.000 1.049 173 F CB 1.227 40.083 39.000 -0.240 0.000 1.139 173 F HN -0.086 nan 8.300 nan 0.000 0.479 174 K N 2.264 122.670 120.400 0.010 0.000 2.640 174 K HA 0.430 4.747 4.320 -0.004 0.000 0.245 174 K C -1.027 175.494 176.600 -0.133 0.000 0.962 174 K CA -0.457 55.808 56.287 -0.036 0.000 0.896 174 K CB 1.969 34.454 32.500 -0.026 0.000 1.147 174 K HN 0.547 nan 8.250 nan 0.000 0.445 175 T N 1.175 115.605 114.554 -0.207 0.000 2.888 175 T HA 0.389 4.737 4.350 -0.004 0.000 0.284 175 T C -0.284 174.143 174.700 -0.455 0.000 1.017 175 T CA -0.462 61.401 62.100 -0.396 0.000 1.022 175 T CB 1.667 70.125 68.868 -0.684 0.000 1.013 175 T HN 0.269 nan 8.240 nan 0.000 0.465 176 T N 2.899 117.213 114.554 -0.401 0.000 2.812 176 T HA 0.504 4.852 4.350 -0.004 0.000 0.282 176 T C -1.240 173.324 174.700 -0.226 0.000 0.990 176 T CA -0.479 61.457 62.100 -0.273 0.000 0.960 176 T CB 0.311 69.112 68.868 -0.111 0.000 0.948 176 T HN 0.398 nan 8.240 nan 0.000 0.438 177 Y N 2.008 122.364 120.300 0.093 0.000 2.341 177 Y HA 0.541 5.090 4.550 -0.001 0.000 0.337 177 Y C 0.633 176.678 175.900 0.241 0.000 1.014 177 Y CA -1.011 57.261 58.100 0.287 0.000 1.111 177 Y CB 1.376 40.005 38.460 0.280 0.000 1.194 177 Y HN 0.336 nan 8.280 nan 0.000 0.462 178 K N 2.496 123.212 120.400 0.527 0.000 2.604 178 K HA 0.681 4.999 4.320 -0.004 0.000 0.247 178 K C -0.809 175.997 176.600 0.342 0.000 0.956 178 K CA -0.720 55.787 56.287 0.367 0.000 0.896 178 K CB 1.824 34.444 32.500 0.199 0.000 1.131 178 K HN 0.754 nan 8.250 nan 0.000 0.440 179 A N 2.541 125.501 122.820 0.233 0.000 2.462 179 A HA 0.108 4.425 4.320 -0.004 0.000 0.243 179 A C 0.903 178.475 177.584 -0.019 0.000 1.076 179 A CA -0.147 51.859 52.037 -0.053 0.000 0.773 179 A CB 0.363 19.080 19.000 -0.471 0.000 1.010 179 A HN 0.607 nan 8.150 nan 0.000 0.493 180 K N 0.945 121.316 120.400 -0.049 0.000 2.217 180 K HA -0.056 4.261 4.320 -0.004 0.000 0.202 180 K C 0.887 177.455 176.600 -0.054 0.000 1.051 180 K CA 1.328 57.592 56.287 -0.039 0.000 0.952 180 K CB -0.167 32.304 32.500 -0.049 0.000 0.736 180 K HN 0.839 nan 8.250 nan 0.000 0.453 181 K N -0.184 120.160 120.400 -0.093 0.000 2.346 181 K HA 0.273 4.591 4.320 -0.004 0.000 0.238 181 K C -0.471 176.065 176.600 -0.107 0.000 1.039 181 K CA -0.662 55.574 56.287 -0.086 0.000 0.861 181 K CB 1.599 34.046 32.500 -0.088 0.000 1.278 181 K HN -0.311 nan 8.250 nan 0.000 0.460 182 V N 2.264 122.129 119.914 -0.081 0.000 2.470 182 V HA 0.145 4.263 4.120 -0.004 0.000 0.276 182 V C 0.303 176.327 176.094 -0.117 0.000 1.040 182 V CA -0.346 61.907 62.300 -0.079 0.000 1.008 182 V CB 0.458 32.254 31.823 -0.046 0.000 0.990 182 V HN 0.576 nan 8.190 nan 0.000 0.477 183 V N 2.728 122.546 119.914 -0.160 0.000 3.126 183 V HA 0.613 4.731 4.120 -0.004 0.000 0.314 183 V C -0.276 175.746 176.094 -0.120 0.000 1.138 183 V CA -1.090 61.090 62.300 -0.201 0.000 1.034 183 V CB 1.808 33.384 31.823 -0.412 0.000 1.075 183 V HN 0.809 nan 8.190 nan 0.000 0.442 184 Q N 1.104 120.840 119.800 -0.107 0.000 2.332 184 Q HA 0.444 4.782 4.340 -0.004 0.000 0.263 184 Q C -1.122 174.869 176.000 -0.015 0.000 0.979 184 Q CA -0.320 55.451 55.803 -0.055 0.000 0.885 184 Q CB 0.899 29.602 28.738 -0.059 0.000 1.218 184 Q HN 0.769 nan 8.270 nan 0.000 0.405 185 L N 6.681 127.912 121.223 0.014 0.000 2.312 185 L HA 0.523 4.860 4.340 -0.004 0.000 0.281 185 L C -1.849 175.017 176.870 -0.007 0.000 1.070 185 L CA -2.098 52.763 54.840 0.034 0.000 0.805 185 L CB 1.024 43.096 42.059 0.023 0.000 1.174 185 L HN 0.676 nan 8.230 nan 0.000 0.434 186 P HA 0.248 nan 4.420 nan 0.000 0.278 186 P C -1.191 176.122 177.300 0.023 0.000 1.258 186 P CA -0.580 62.495 63.100 -0.041 0.000 0.811 186 P CB 1.373 33.008 31.700 -0.108 0.000 1.063 187 D N -0.590 119.836 120.400 0.044 0.000 2.423 187 D HA 0.148 4.786 4.640 -0.004 0.000 0.255 187 D C -0.240 176.171 176.300 0.183 0.000 1.174 187 D CA -0.195 53.865 54.000 0.099 0.000 1.008 187 D CB -0.042 40.805 40.800 0.079 0.000 1.101 187 D HN 0.305 nan 8.370 nan 0.000 0.516 188 Y N 1.912 122.232 120.300 0.032 0.000 2.805 188 Y HA -0.002 4.542 4.550 -0.010 0.000 0.331 188 Y C 0.733 176.555 175.900 -0.131 0.000 1.241 188 Y CA 0.967 59.033 58.100 -0.057 0.000 1.546 188 Y CB -0.076 38.316 38.460 -0.112 0.000 1.248 188 Y HN 0.343 nan 8.280 nan 0.000 0.559 189 H N 3.461 122.108 119.070 -0.705 0.000 2.928 189 H HA 0.493 5.049 4.556 -0.000 0.000 0.285 189 H C -1.937 172.708 175.328 -1.138 0.000 1.438 189 H CA -1.299 54.296 56.048 -0.754 0.000 1.176 189 H CB 0.739 30.322 29.762 -0.298 0.000 1.864 189 H HN 0.467 nan 8.280 nan 0.000 0.567 190 F N -0.770 118.924 119.950 -0.427 0.000 2.620 190 F HA 0.624 5.146 4.527 -0.009 0.000 0.320 190 F C -0.470 175.003 175.800 -0.544 0.000 1.069 190 F CA -1.106 56.560 58.000 -0.556 0.000 0.953 190 F CB 2.326 40.969 39.000 -0.594 0.000 1.322 190 F HN 0.294 nan 8.300 nan 0.000 0.479 191 V N 1.392 121.191 119.914 -0.193 0.000 2.524 191 V HA 0.298 4.415 4.120 -0.004 0.000 0.297 191 V C -1.214 174.739 176.094 -0.235 0.000 1.035 191 V CA -0.823 61.318 62.300 -0.266 0.000 0.867 191 V CB 1.663 33.282 31.823 -0.339 0.000 1.004 191 V HN 0.614 nan 8.190 nan 0.000 0.426 192 D N 3.549 123.871 120.400 -0.129 0.000 2.304 192 D HA 0.435 5.072 4.640 -0.004 0.000 0.250 192 D C -0.234 175.914 176.300 -0.253 0.000 1.107 192 D CA 0.140 54.093 54.000 -0.078 0.000 0.885 192 D CB 0.739 41.530 40.800 -0.014 0.000 1.192 192 D HN 0.508 nan 8.370 nan 0.000 0.436 193 H N 0.711 119.769 119.070 -0.019 0.000 2.747 193 H HA 0.374 4.928 4.556 -0.004 0.000 0.371 193 H C -0.749 174.643 175.328 0.107 0.000 1.161 193 H CA -0.477 55.578 56.048 0.012 0.000 1.167 193 H CB 2.226 31.978 29.762 -0.016 0.000 1.732 193 H HN 0.508 nan 8.280 nan 0.000 0.544 194 H N 1.653 120.837 119.070 0.190 0.000 3.277 194 H HA 0.276 4.830 4.556 -0.004 0.000 0.329 194 H C -1.327 174.124 175.328 0.207 0.000 1.034 194 H CA -0.367 55.788 56.048 0.180 0.000 1.530 194 H CB 1.357 31.224 29.762 0.174 0.000 1.837 194 H HN 0.467 nan 8.280 nan 0.000 0.493 195 I N 4.466 125.241 120.570 0.341 0.000 2.392 195 I HA 0.344 4.511 4.170 -0.004 0.000 0.295 195 I C -1.025 175.216 176.117 0.206 0.000 0.985 195 I CA -0.223 61.220 61.300 0.237 0.000 1.221 195 I CB 1.135 39.275 38.000 0.233 0.000 1.366 195 I HN 0.678 nan 8.210 nan 0.000 0.467 196 E N 7.124 127.406 120.200 0.137 0.000 2.304 196 E HA 0.391 4.739 4.350 -0.004 0.000 0.277 196 E C -1.224 175.443 176.600 0.111 0.000 0.898 196 E CA -0.641 55.814 56.400 0.092 0.000 0.764 196 E CB 2.665 32.316 29.700 -0.082 0.000 1.216 196 E HN 0.512 nan 8.360 nan 0.000 0.419 197 I N 3.970 124.623 120.570 0.138 0.000 2.322 197 I HA 0.048 4.215 4.170 -0.004 0.000 0.292 197 I C 1.185 177.318 176.117 0.026 0.000 1.060 197 I CA -0.199 61.176 61.300 0.125 0.000 1.309 197 I CB 0.472 38.582 38.000 0.185 0.000 1.415 197 I HN 0.350 nan 8.210 nan 0.000 0.492 198 K N 3.819 124.167 120.400 -0.085 0.000 2.228 198 K HA 0.065 4.383 4.320 -0.004 0.000 0.202 198 K C 0.503 177.032 176.600 -0.119 0.000 1.051 198 K CA 0.507 56.682 56.287 -0.187 0.000 0.960 198 K CB 0.035 32.262 32.500 -0.455 0.000 0.743 198 K HN 0.738 nan 8.250 nan 0.000 0.458 199 S N -0.171 115.481 115.700 -0.080 0.000 2.567 199 S HA 0.555 5.022 4.470 -0.004 0.000 0.270 199 S C -1.140 173.395 174.600 -0.109 0.000 1.152 199 S CA -1.039 57.077 58.200 -0.139 0.000 0.835 199 S CB 1.650 64.766 63.200 -0.141 0.000 1.115 199 S HN 0.477 nan 8.310 nan 0.000 0.459 200 H N -1.531 117.391 119.070 -0.247 0.000 2.987 200 H HA 0.682 5.236 4.556 -0.003 0.000 0.316 200 H C -1.884 173.219 175.328 -0.375 0.000 1.380 200 H CA -0.720 55.106 56.048 -0.370 0.000 1.160 200 H CB 0.096 29.483 29.762 -0.624 0.000 1.865 200 H HN 0.662 nan 8.280 nan 0.000 0.521 201 D N 0.248 120.516 120.400 -0.221 0.000 2.387 201 D HA 0.220 4.858 4.640 -0.004 0.000 0.255 201 D C 0.761 176.980 176.300 -0.135 0.000 1.081 201 D CA -0.911 52.971 54.000 -0.196 0.000 0.994 201 D CB 1.244 41.968 40.800 -0.127 0.000 1.127 201 D HN 0.681 nan 8.370 nan 0.000 0.513 202 K N -0.455 119.879 120.400 -0.110 0.000 2.071 202 K HA -0.246 4.071 4.320 -0.004 0.000 0.217 202 K C 0.630 177.225 176.600 -0.009 0.000 1.054 202 K CA 2.403 58.658 56.287 -0.052 0.000 0.937 202 K CB -0.352 32.124 32.500 -0.039 0.000 0.719 202 K HN 0.660 nan 8.250 nan 0.000 0.454 203 D N -1.971 118.430 120.400 0.002 0.000 2.388 203 D HA -0.008 4.629 4.640 -0.004 0.000 0.221 203 D C -0.546 175.862 176.300 0.179 0.000 1.133 203 D CA -0.415 53.640 54.000 0.091 0.000 0.831 203 D CB -0.298 40.521 40.800 0.032 0.000 0.962 203 D HN 0.273 nan 8.370 nan 0.000 0.502 204 Y N -0.446 119.791 120.300 -0.104 0.000 4.177 204 Y HA -0.321 4.228 4.550 -0.002 0.000 0.227 204 Y C 1.754 177.560 175.900 -0.157 0.000 1.154 204 Y CA 0.477 58.435 58.100 -0.236 0.000 1.887 204 Y CB -2.655 35.568 38.460 -0.395 0.000 1.594 204 Y HN 0.053 nan 8.280 nan 0.000 0.668 205 S N -0.486 115.219 115.700 0.008 0.000 2.382 205 S HA -0.086 4.382 4.470 -0.004 0.000 0.228 205 S C 0.822 175.423 174.600 0.003 0.000 1.027 205 S CA 1.169 59.385 58.200 0.026 0.000 0.991 205 S CB -0.040 63.165 63.200 0.008 0.000 0.823 205 S HN 0.475 nan 8.310 nan 0.000 0.469 206 N N 0.698 119.365 118.700 -0.054 0.000 2.314 206 N HA 0.509 5.247 4.740 -0.004 0.000 0.294 206 N C -1.517 173.920 175.510 -0.121 0.000 1.029 206 N CA -0.135 52.875 53.050 -0.067 0.000 0.845 206 N CB 2.451 40.901 38.487 -0.061 0.000 1.321 206 N HN -0.090 nan 8.380 nan 0.000 0.481 207 V N 2.019 121.865 119.914 -0.114 0.000 2.733 207 V HA 0.319 4.436 4.120 -0.004 0.000 0.306 207 V C -0.313 175.757 176.094 -0.040 0.000 1.084 207 V CA -0.984 61.240 62.300 -0.126 0.000 0.905 207 V CB 2.371 34.020 31.823 -0.291 0.000 1.010 207 V HN 0.644 nan 8.190 nan 0.000 0.424 208 N N 3.877 122.576 118.700 -0.001 0.000 2.469 208 N HA 0.495 5.232 4.740 -0.004 0.000 0.253 208 N C -1.543 174.051 175.510 0.139 0.000 0.970 208 N CA -0.443 52.646 53.050 0.064 0.000 0.940 208 N CB 1.612 40.130 38.487 0.052 0.000 1.128 208 N HN 0.548 nan 8.380 nan 0.000 0.503 209 L N 4.476 125.823 121.223 0.207 0.000 2.329 209 L HA 0.470 4.808 4.340 -0.004 0.000 0.279 209 L C -0.978 176.122 176.870 0.384 0.000 1.014 209 L CA -0.483 54.519 54.840 0.269 0.000 0.814 209 L CB 1.287 43.493 42.059 0.245 0.000 1.257 209 L HN 0.584 nan 8.230 nan 0.000 0.424 210 H N 3.288 122.401 119.070 0.070 0.000 2.747 210 H HA 0.554 5.107 4.556 -0.005 0.000 0.371 210 H C -1.287 174.085 175.328 0.074 0.000 1.161 210 H CA -0.939 55.135 56.048 0.043 0.000 1.167 210 H CB 2.651 32.418 29.762 0.009 0.000 1.732 210 H HN 0.557 nan 8.280 nan 0.000 0.544 211 E N 1.268 121.579 120.200 0.185 0.000 2.343 211 E HA 0.150 4.498 4.350 -0.004 0.000 0.278 211 E C -1.871 174.867 176.600 0.231 0.000 0.910 211 E CA -0.728 55.791 56.400 0.198 0.000 0.757 211 E CB 2.607 32.424 29.700 0.194 0.000 1.218 211 E HN 0.594 nan 8.360 nan 0.000 0.435 212 H N 1.630 120.784 119.070 0.140 0.000 2.689 212 H HA 0.735 5.289 4.556 -0.003 0.000 0.346 212 H C -1.922 173.484 175.328 0.129 0.000 1.037 212 H CA -0.203 55.919 56.048 0.124 0.000 1.234 212 H CB 1.528 31.362 29.762 0.120 0.000 1.572 212 H HN 0.539 nan 8.280 nan 0.000 0.524 213 A N 4.403 127.142 122.820 -0.135 0.000 2.449 213 A HA 0.669 4.986 4.320 -0.004 0.000 0.302 213 A C -1.181 176.232 177.584 -0.285 0.000 1.048 213 A CA -0.743 51.135 52.037 -0.266 0.000 0.708 213 A CB 1.486 20.384 19.000 -0.170 0.000 1.274 213 A HN 0.759 nan 8.150 nan 0.000 0.410 214 E N 0.492 120.511 120.200 -0.302 0.000 2.290 214 E HA 0.566 4.914 4.350 -0.004 0.000 0.274 214 E C -0.660 175.851 176.600 -0.148 0.000 0.889 214 E CA -0.759 55.533 56.400 -0.180 0.000 0.760 214 E CB 2.374 31.995 29.700 -0.131 0.000 1.206 214 E HN 0.918 nan 8.360 nan 0.000 0.419 215 A N 2.574 125.240 122.820 -0.256 0.000 2.303 215 A HA 0.718 5.035 4.320 -0.004 0.000 0.317 215 A C -0.829 176.725 177.584 -0.050 0.000 1.149 215 A CA -0.270 51.564 52.037 -0.338 0.000 0.822 215 A CB 0.222 18.597 19.000 -1.041 0.000 1.131 215 A HN 0.783 nan 8.150 nan 0.000 0.493 216 H N -2.088 116.975 119.070 -0.010 0.000 3.017 216 H HA 0.639 5.192 4.556 -0.004 0.000 0.346 216 H C 0.123 175.607 175.328 0.261 0.000 1.286 216 H CA -0.228 55.866 56.048 0.076 0.000 1.120 216 H CB 1.174 30.964 29.762 0.047 0.000 1.860 216 H HN 0.399 nan 8.280 nan 0.000 0.542 217 S N -0.739 115.139 115.700 0.297 0.000 2.539 217 S HA 0.205 4.672 4.470 -0.004 0.000 0.226 217 S C 0.162 175.000 174.600 0.397 0.000 1.054 217 S CA -0.200 58.172 58.200 0.286 0.000 0.910 217 S CB 0.117 63.415 63.200 0.163 0.000 0.818 217 S HN 0.527 nan 8.310 nan 0.000 0.490 218 E N 0.673 121.070 120.200 0.328 0.000 2.222 218 E HA 0.814 5.162 4.350 -0.004 0.000 0.272 218 E C -1.003 175.722 176.600 0.208 0.000 0.982 218 E CA -0.515 56.038 56.400 0.256 0.000 0.842 218 E CB 1.644 31.432 29.700 0.146 0.000 1.144 218 E HN 0.213 nan 8.360 nan 0.000 0.397 219 L N 0.000 121.283 121.223 0.099 0.000 2.949 219 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 219 L CA 0.000 54.802 54.840 -0.064 0.000 0.813 219 L CB 0.000 41.858 42.059 -0.336 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502