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 2gx2_1_E 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 HAEAHSELPR 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 0.000 174.650 174.600 0.083 0.000 1.055 2 S CA 0.000 58.253 58.200 0.088 0.000 1.107 2 S CB 0.000 63.234 63.200 0.057 0.000 0.593 3 V N 0.091 120.052 119.914 0.078 0.000 3.041 3 V HA 0.377 4.497 4.120 -0.000 0.000 0.260 3 V C 0.769 176.874 176.094 0.019 0.000 1.105 3 V CA 0.312 62.641 62.300 0.048 0.000 1.125 3 V CB -0.703 31.160 31.823 0.065 0.000 0.730 3 V HN 0.556 nan 8.190 nan 0.000 0.479 4 I N 2.735 123.343 120.570 0.063 0.000 2.379 4 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 4 I C 0.235 176.454 176.117 0.169 0.000 1.063 4 I CA 0.053 61.366 61.300 0.021 0.000 1.351 4 I CB 0.374 38.350 38.000 -0.039 0.000 1.410 4 I HN 0.270 nan 8.210 nan 0.000 0.505 5 K N 8.102 128.563 120.400 0.102 0.000 2.123 5 K HA 0.429 4.749 4.320 -0.000 0.000 0.248 5 K C -1.706 175.057 176.600 0.272 0.000 0.969 5 K CA -2.076 54.326 56.287 0.192 0.000 0.882 5 K CB 0.812 33.361 32.500 0.083 0.000 1.080 5 K HN 0.074 nan 8.250 nan 0.000 0.441 6 P HA -0.105 nan 4.420 nan 0.000 0.218 6 P C -0.590 176.845 177.300 0.226 0.000 1.148 6 P CA 1.448 64.756 63.100 0.347 0.000 0.822 6 P CB 0.381 32.210 31.700 0.215 0.000 0.784 7 D N -0.560 119.936 120.400 0.160 0.000 2.549 7 D HA 0.350 4.990 4.640 -0.000 0.000 0.251 7 D C -0.072 176.298 176.300 0.117 0.000 1.153 7 D CA -0.065 54.016 54.000 0.136 0.000 0.861 7 D CB 1.544 42.401 40.800 0.095 0.000 1.207 7 D HN -0.004 nan 8.370 nan 0.000 0.543 8 M N 1.065 120.770 119.600 0.175 0.000 2.619 8 M HA 0.398 4.878 4.480 -0.000 0.000 0.297 8 M C -0.185 176.233 176.300 0.198 0.000 1.229 8 M CA -0.791 54.595 55.300 0.143 0.000 0.860 8 M CB 3.064 35.740 32.600 0.127 0.000 1.741 8 M HN -0.121 nan 8.290 nan 0.000 0.462 9 K N 0.935 121.399 120.400 0.107 0.000 2.168 9 K HA 0.843 5.163 4.320 -0.000 0.000 0.239 9 K C -1.185 175.510 176.600 0.157 0.000 0.999 9 K CA -0.655 55.689 56.287 0.095 0.000 0.900 9 K CB 1.815 34.324 32.500 0.015 0.000 1.111 9 K HN 0.500 nan 8.250 nan 0.000 0.452 10 I N 0.968 121.572 120.570 0.057 0.000 2.619 10 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 10 I C -1.025 175.015 176.117 -0.130 0.000 1.100 10 I CA -0.776 60.501 61.300 -0.040 0.000 1.043 10 I CB 2.205 40.154 38.000 -0.084 0.000 1.239 10 I HN 0.332 nan 8.210 nan 0.000 0.420 11 K N 6.331 126.607 120.400 -0.207 0.000 2.482 11 K HA 0.768 5.088 4.320 -0.000 0.000 0.251 11 K C -1.690 174.804 176.600 -0.176 0.000 0.936 11 K CA -0.701 55.505 56.287 -0.136 0.000 0.791 11 K CB 2.944 35.408 32.500 -0.060 0.000 1.213 11 K HN 0.461 nan 8.250 nan 0.000 0.428 12 L N -0.854 120.326 121.223 -0.072 0.000 2.479 12 L HA 0.702 5.042 4.340 -0.000 0.000 0.255 12 L C -1.249 175.691 176.870 0.118 0.000 1.026 12 L CA -0.881 53.992 54.840 0.055 0.000 0.842 12 L CB 2.102 44.263 42.059 0.171 0.000 1.444 12 L HN 0.607 nan 8.230 nan 0.000 0.409 13 R N 2.139 122.743 120.500 0.174 0.000 2.510 13 R HA 0.705 5.045 4.340 -0.000 0.000 0.287 13 R C -1.833 174.581 176.300 0.191 0.000 1.084 13 R CA -0.624 55.573 56.100 0.161 0.000 0.934 13 R CB 1.749 32.109 30.300 0.099 0.000 1.201 13 R HN 1.009 nan 8.270 nan 0.000 0.431 14 M N 3.746 123.491 119.600 0.241 0.000 2.294 14 M HA 0.424 4.904 4.480 -0.000 0.000 0.335 14 M C -1.341 175.008 176.300 0.081 0.000 1.079 14 M CA -0.279 55.139 55.300 0.196 0.000 0.982 14 M CB 1.799 34.594 32.600 0.326 0.000 1.651 14 M HN 0.634 nan 8.290 nan 0.000 0.437 15 E N 3.010 123.194 120.200 -0.026 0.000 2.210 15 E HA 0.749 5.099 4.350 -0.000 0.000 0.266 15 E C -0.631 175.810 176.600 -0.266 0.000 0.883 15 E CA -0.705 55.612 56.400 -0.139 0.000 0.761 15 E CB 2.429 32.082 29.700 -0.078 0.000 1.156 15 E HN 0.959 nan 8.360 nan 0.000 0.412 16 G N 0.907 109.350 108.800 -0.596 0.000 2.561 16 G HA2 0.751 4.711 3.960 -0.000 0.000 0.310 16 G HA3 0.751 4.711 3.960 -0.000 0.000 0.310 16 G C -1.761 172.752 174.900 -0.645 0.000 1.292 16 G CA -0.145 44.608 45.100 -0.579 0.000 0.811 16 G HN 0.593 nan 8.290 nan 0.000 0.482 17 A N -1.458 121.265 122.820 -0.160 0.000 2.589 17 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 17 A C -1.752 176.040 177.584 0.346 0.000 1.062 17 A CA -0.432 51.705 52.037 0.166 0.000 0.686 17 A CB 1.820 20.860 19.000 0.066 0.000 1.282 17 A HN 1.604 nan 8.150 nan 0.000 0.404 18 V N 2.604 122.726 119.914 0.347 0.000 2.482 18 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 18 V C -0.162 176.072 176.094 0.233 0.000 1.026 18 V CA -0.526 61.872 62.300 0.164 0.000 0.856 18 V CB 1.268 32.879 31.823 -0.353 0.000 1.001 18 V HN 1.016 nan 8.190 nan 0.000 0.424 19 N N 3.970 122.795 118.700 0.207 0.000 2.735 19 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 19 N C 1.134 176.696 175.510 0.085 0.000 1.083 19 N CA 1.849 55.011 53.050 0.186 0.000 0.703 19 N CB -1.161 37.484 38.487 0.263 0.000 1.005 19 N HN 1.551 nan 8.380 nan 0.000 0.550 20 G N -1.953 106.857 108.800 0.017 0.000 2.176 20 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.253 20 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.253 20 G C -0.237 174.528 174.900 -0.225 0.000 0.979 20 G CA 0.527 45.548 45.100 -0.132 0.000 0.641 20 G HN 0.718 nan 8.290 nan 0.000 0.530 21 H N 2.001 121.156 119.070 0.142 0.000 2.597 21 H HA 0.478 5.034 4.556 -0.000 0.000 0.303 21 H C -2.004 173.479 175.328 0.258 0.000 1.057 21 H CA -1.285 54.869 56.048 0.177 0.000 1.261 21 H CB 1.653 31.529 29.762 0.190 0.000 1.397 21 H HN 0.214 nan 8.280 nan 0.000 0.461 22 P HA 0.100 nan 4.420 nan 0.000 0.272 22 P C -0.806 176.686 177.300 0.320 0.000 1.223 22 P CA -0.130 63.076 63.100 0.177 0.000 0.784 22 P CB 1.047 32.789 31.700 0.070 0.000 0.923 23 F N -1.887 118.153 119.950 0.150 0.000 2.773 23 F HA 0.802 5.329 4.527 -0.000 0.000 0.314 23 F C -2.072 173.804 175.800 0.128 0.000 1.160 23 F CA -1.453 56.634 58.000 0.145 0.000 0.920 23 F CB 0.799 39.913 39.000 0.189 0.000 1.323 23 F HN 0.510 nan 8.300 nan 0.000 0.457 24 A N 1.711 124.710 122.820 0.298 0.000 2.488 24 A HA 0.854 5.174 4.320 -0.000 0.000 0.298 24 A C -1.719 176.043 177.584 0.298 0.000 1.044 24 A CA -0.666 51.485 52.037 0.190 0.000 0.693 24 A CB 1.325 20.387 19.000 0.102 0.000 1.272 24 A HN 0.828 nan 8.150 nan 0.000 0.402 25 I N 1.217 121.972 120.570 0.307 0.000 2.619 25 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 25 I C -0.351 175.897 176.117 0.217 0.000 1.100 25 I CA -0.311 61.167 61.300 0.297 0.000 1.043 25 I CB 2.521 40.794 38.000 0.456 0.000 1.239 25 I HN 0.754 nan 8.210 nan 0.000 0.420 26 E N 2.608 122.881 120.200 0.122 0.000 2.299 26 E HA 0.826 5.176 4.350 -0.000 0.000 0.265 26 E C -0.601 175.998 176.600 -0.003 0.000 0.911 26 E CA -0.906 55.537 56.400 0.073 0.000 0.789 26 E CB 2.917 32.651 29.700 0.057 0.000 1.246 26 E HN 0.785 nan 8.360 nan 0.000 0.427 27 G N -0.233 108.553 108.800 -0.023 0.000 2.646 27 G HA2 0.532 4.492 3.960 -0.000 0.000 0.291 27 G HA3 0.532 4.492 3.960 -0.000 0.000 0.291 27 G C -1.364 173.497 174.900 -0.065 0.000 1.445 27 G CA -0.535 44.520 45.100 -0.075 0.000 0.814 27 G HN 0.443 nan 8.290 nan 0.000 0.495 28 V N -1.883 117.988 119.914 -0.071 0.000 3.007 28 V HA 1.078 5.198 4.120 -0.000 0.000 0.311 28 V C 0.240 176.288 176.094 -0.076 0.000 1.120 28 V CA 0.046 62.305 62.300 -0.068 0.000 0.980 28 V CB 1.422 33.217 31.823 -0.047 0.000 1.033 28 V HN 2.053 nan 8.190 nan 0.000 0.429 29 G N 1.879 110.633 108.800 -0.076 0.000 2.619 29 G HA2 0.819 4.779 3.960 -0.000 0.000 0.305 29 G HA3 0.819 4.779 3.960 -0.000 0.000 0.305 29 G C -1.477 173.382 174.900 -0.068 0.000 1.330 29 G CA -0.258 44.788 45.100 -0.090 0.000 0.789 29 G HN 1.904 nan 8.290 nan 0.000 0.487 30 L N -3.024 118.136 121.223 -0.106 0.000 2.568 30 L HA 1.021 5.361 4.340 -0.000 0.000 0.257 30 L C -0.211 176.566 176.870 -0.154 0.000 1.024 30 L CA -0.660 54.147 54.840 -0.055 0.000 0.854 30 L CB 1.821 43.865 42.059 -0.026 0.000 1.460 30 L HN 1.577 nan 8.230 nan 0.000 0.409 31 G N 0.569 109.353 108.800 -0.027 0.000 2.559 31 G HA2 0.488 4.448 3.960 -0.000 0.000 0.291 31 G HA3 0.488 4.448 3.960 -0.000 0.000 0.291 31 G C -2.099 172.972 174.900 0.286 0.000 1.424 31 G CA -0.900 44.159 45.100 -0.070 0.000 0.786 31 G HN 0.575 nan 8.290 nan 0.000 0.485 32 K N 1.498 122.074 120.400 0.292 0.000 2.527 32 K HA 0.324 4.644 4.320 -0.000 0.000 0.240 32 K C -2.021 174.775 176.600 0.327 0.000 0.989 32 K CA -1.693 54.767 56.287 0.287 0.000 0.985 32 K CB 2.904 35.521 32.500 0.195 0.000 1.221 32 K HN 0.072 nan 8.250 nan 0.000 0.458 33 P HA -0.178 nan 4.420 nan 0.000 0.216 33 P C 0.486 177.682 177.300 -0.173 0.000 1.153 33 P CA 1.365 64.370 63.100 -0.159 0.000 0.858 33 P CB 0.122 31.481 31.700 -0.568 0.000 0.789 34 F N -0.767 119.259 119.950 0.128 0.000 2.456 34 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 34 F C 2.058 177.931 175.800 0.121 0.000 1.104 34 F CA 0.693 58.760 58.000 0.111 0.000 1.435 34 F CB -0.398 38.651 39.000 0.082 0.000 1.078 34 F HN -0.108 nan 8.300 nan 0.000 0.546 35 E N -0.168 120.197 120.200 0.276 0.000 2.472 35 E HA 0.145 4.495 4.350 -0.000 0.000 0.196 35 E C 1.710 178.452 176.600 0.236 0.000 1.033 35 E CA 0.671 57.203 56.400 0.220 0.000 0.886 35 E CB -0.064 29.739 29.700 0.172 0.000 0.944 35 E HN 0.276 nan 8.360 nan 0.000 0.492 36 G N 2.162 111.107 108.800 0.242 0.000 2.246 36 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.273 36 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.273 36 G C -0.093 174.998 174.900 0.317 0.000 1.055 36 G CA 0.670 45.928 45.100 0.263 0.000 0.851 36 G HN 0.184 nan 8.290 nan 0.000 0.500 37 K N -0.268 120.276 120.400 0.240 0.000 2.371 37 K HA 0.687 5.007 4.320 -0.000 0.000 0.251 37 K C 0.075 176.651 176.600 -0.040 0.000 0.934 37 K CA -0.766 55.593 56.287 0.120 0.000 0.798 37 K CB 1.895 34.422 32.500 0.045 0.000 1.204 37 K HN 0.572 nan 8.250 nan 0.000 0.427 38 Q N -0.456 119.245 119.800 -0.164 0.000 2.575 38 Q HA 0.653 4.993 4.340 -0.000 0.000 0.290 38 Q C -1.528 174.259 176.000 -0.355 0.000 0.963 38 Q CA -1.074 54.481 55.803 -0.414 0.000 0.783 38 Q CB 2.102 30.349 28.738 -0.818 0.000 1.467 38 Q HN 0.605 nan 8.270 nan 0.000 0.402 39 S N 0.803 116.255 115.700 -0.414 0.000 2.550 39 S HA 0.855 5.325 4.470 -0.000 0.000 0.270 39 S C -0.710 173.711 174.600 -0.300 0.000 1.145 39 S CA -0.769 57.113 58.200 -0.529 0.000 0.852 39 S CB 1.633 64.264 63.200 -0.948 0.000 1.119 39 S HN 0.965 nan 8.310 nan 0.000 0.465 40 M N 0.336 119.812 119.600 -0.207 0.000 2.603 40 M HA 0.663 5.143 4.480 -0.000 0.000 0.275 40 M C -2.381 173.870 176.300 -0.080 0.000 1.226 40 M CA -0.669 54.559 55.300 -0.120 0.000 0.870 40 M CB 2.055 34.603 32.600 -0.086 0.000 1.716 40 M HN 0.441 nan 8.290 nan 0.000 0.482 41 D N 2.816 123.169 120.400 -0.078 0.000 2.408 41 D HA 0.650 5.290 4.640 -0.000 0.000 0.243 41 D C -1.274 174.971 176.300 -0.092 0.000 1.075 41 D CA -0.188 53.774 54.000 -0.065 0.000 0.832 41 D CB 2.453 43.225 40.800 -0.048 0.000 1.162 41 D HN 0.540 nan 8.370 nan 0.000 0.515 42 L N 1.977 123.138 121.223 -0.104 0.000 2.329 42 L HA 0.478 4.818 4.340 -0.000 0.000 0.279 42 L C 0.212 177.059 176.870 -0.039 0.000 1.014 42 L CA -0.692 54.068 54.840 -0.133 0.000 0.814 42 L CB 1.524 43.442 42.059 -0.236 0.000 1.257 42 L HN -0.019 nan 8.230 nan 0.000 0.424 43 K N 2.395 122.792 120.400 -0.005 0.000 2.426 43 K HA 0.483 4.803 4.320 -0.000 0.000 0.254 43 K C -1.190 175.464 176.600 0.091 0.000 0.936 43 K CA -0.806 55.502 56.287 0.035 0.000 0.801 43 K CB 2.713 35.225 32.500 0.019 0.000 1.139 43 K HN 0.210 nan 8.250 nan 0.000 0.424 44 V N 4.668 124.654 119.914 0.119 0.000 2.479 44 V HA 0.007 4.127 4.120 -0.000 0.000 0.281 44 V C 0.911 177.076 176.094 0.118 0.000 1.031 44 V CA 0.142 62.535 62.300 0.156 0.000 1.038 44 V CB 0.628 32.538 31.823 0.146 0.000 0.981 44 V HN 0.713 nan 8.190 nan 0.000 0.478 45 K N 3.085 123.566 120.400 0.135 0.000 2.244 45 K HA 0.285 4.605 4.320 -0.000 0.000 0.200 45 K C 0.368 177.031 176.600 0.105 0.000 1.052 45 K CA 0.542 56.890 56.287 0.102 0.000 0.980 45 K CB 0.655 33.211 32.500 0.094 0.000 0.838 45 K HN 0.718 nan 8.250 nan 0.000 0.481 46 E N -0.952 119.334 120.200 0.143 0.000 2.314 46 E HA 0.452 4.802 4.350 -0.000 0.000 0.272 46 E C -0.250 176.469 176.600 0.198 0.000 0.884 46 E CA -0.278 56.206 56.400 0.140 0.000 0.753 46 E CB 2.109 31.881 29.700 0.122 0.000 1.213 46 E HN 0.199 nan 8.360 nan 0.000 0.432 47 G N 1.704 110.604 108.800 0.166 0.000 2.176 47 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 47 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 47 G C 0.488 175.455 174.900 0.111 0.000 0.979 47 G CA -0.237 44.977 45.100 0.189 0.000 0.641 47 G HN 0.758 nan 8.290 nan 0.000 0.530 48 G N 0.689 109.536 108.800 0.079 0.000 2.503 48 G HA2 0.619 4.579 3.960 -0.000 0.000 0.257 48 G HA3 0.619 4.579 3.960 -0.000 0.000 0.257 48 G C -1.049 173.858 174.900 0.011 0.000 1.214 48 G CA -0.167 44.949 45.100 0.026 0.000 0.839 48 G HN 0.393 nan 8.290 nan 0.000 0.559 49 P HA 0.218 nan 4.420 nan 0.000 0.281 49 P C -0.030 177.197 177.300 -0.122 0.000 1.252 49 P CA -0.414 62.658 63.100 -0.048 0.000 0.778 49 P CB 1.210 32.888 31.700 -0.037 0.000 0.895 50 L N 5.912 127.000 121.223 -0.224 0.000 2.559 50 L HA 0.032 4.372 4.340 -0.000 0.000 0.274 50 L C -0.888 175.688 176.870 -0.491 0.000 1.205 50 L CA -1.009 53.524 54.840 -0.512 0.000 0.907 50 L CB 0.115 41.623 42.059 -0.917 0.000 1.153 50 L HN 0.335 nan 8.230 nan 0.000 0.490 51 P HA 0.033 nan 4.420 nan 0.000 0.257 51 P C -0.585 176.624 177.300 -0.151 0.000 1.325 51 P CA 0.263 63.244 63.100 -0.199 0.000 0.850 51 P CB -0.094 31.551 31.700 -0.091 0.000 1.324 52 F N -2.092 117.715 119.950 -0.238 0.000 2.629 52 F HA 0.804 5.331 4.527 -0.000 0.000 0.316 52 F C -0.503 175.094 175.800 -0.340 0.000 1.081 52 F CA -2.397 55.425 58.000 -0.295 0.000 0.954 52 F CB 0.395 39.191 39.000 -0.341 0.000 1.337 52 F HN -0.214 nan 8.300 nan 0.000 0.474 53 A N 1.407 124.158 122.820 -0.115 0.000 2.522 53 A HA 0.079 4.399 4.320 -0.000 0.000 0.256 53 A C 0.421 177.926 177.584 -0.132 0.000 1.086 53 A CA -0.104 51.804 52.037 -0.216 0.000 0.763 53 A CB -0.899 17.985 19.000 -0.194 0.000 1.024 53 A HN 0.982 nan 8.150 nan 0.000 0.502 54 Y N 1.908 121.925 120.300 -0.472 0.000 2.256 54 Y HA -0.242 4.308 4.550 -0.000 0.000 0.288 54 Y C 1.680 177.561 175.900 -0.032 0.000 1.155 54 Y CA 2.450 60.366 58.100 -0.307 0.000 1.203 54 Y CB 0.154 38.339 38.460 -0.459 0.000 0.980 54 Y HN 0.803 nan 8.280 nan 0.000 0.530 55 D N 0.444 120.906 120.400 0.103 0.000 2.190 55 D HA -0.238 4.402 4.640 -0.000 0.000 0.200 55 D C 2.083 178.628 176.300 0.408 0.000 0.992 55 D CA 1.892 56.007 54.000 0.191 0.000 0.854 55 D CB -0.556 40.153 40.800 -0.151 0.000 0.936 55 D HN 0.691 nan 8.370 nan 0.000 0.462 56 I N -2.228 118.497 120.570 0.258 0.000 2.916 56 I HA -0.128 4.042 4.170 -0.000 0.000 0.267 56 I C 1.780 178.085 176.117 0.313 0.000 1.263 56 I CA 0.913 62.480 61.300 0.447 0.000 1.471 56 I CB -0.219 37.910 38.000 0.215 0.000 1.089 56 I HN -0.086 nan 8.210 nan 0.000 0.468 57 L N 0.949 122.173 121.223 0.001 0.000 2.408 57 L HA 0.028 4.368 4.340 -0.000 0.000 0.215 57 L C 2.813 179.613 176.870 -0.117 0.000 1.081 57 L CA 0.982 55.614 54.840 -0.347 0.000 0.840 57 L CB -0.746 40.922 42.059 -0.652 0.000 1.002 57 L HN 0.369 nan 8.230 nan 0.000 0.468 58 T N -2.513 112.205 114.554 0.273 0.000 2.699 58 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 58 T C 1.846 176.745 174.700 0.331 0.000 1.036 58 T CA 2.109 64.487 62.100 0.464 0.000 1.147 58 T CB -1.045 68.167 68.868 0.573 0.000 0.862 58 T HN 0.444 nan 8.240 nan 0.000 0.446 59 T N -0.672 114.012 114.554 0.216 0.000 3.072 59 T HA 0.132 4.482 4.350 -0.000 0.000 0.266 59 T C 1.835 176.592 174.700 0.094 0.000 1.127 59 T CA 0.569 62.722 62.100 0.088 0.000 1.107 59 T CB -0.571 68.297 68.868 -0.000 0.000 0.910 59 T HN 0.309 nan 8.240 nan 0.000 0.513 60 V N -0.188 119.798 119.914 0.120 0.000 2.649 60 V HA 0.237 4.357 4.120 -0.000 0.000 0.248 60 V C 1.286 177.530 176.094 0.250 0.000 1.054 60 V CA 0.422 62.864 62.300 0.236 0.000 1.073 60 V CB -0.633 31.291 31.823 0.169 0.000 0.699 60 V HN 0.449 nan 8.190 nan 0.000 0.463 66 R N 1.811 122.195 120.500 -0.192 0.000 2.357 66 R HA 0.167 4.507 4.340 -0.000 0.000 0.202 66 R C 1.339 177.352 176.300 -0.479 0.000 1.047 66 R CA 0.541 56.269 56.100 -0.620 0.000 1.034 66 R CB -0.432 28.846 30.300 -1.703 0.000 0.875 66 R HN 0.443 nan 8.270 nan 0.000 0.473 67 V N -0.232 119.526 119.914 -0.261 0.000 2.809 67 V HA -0.043 4.077 4.120 -0.000 0.000 0.256 67 V C 0.225 176.105 176.094 -0.356 0.000 1.080 67 V CA 1.093 63.234 62.300 -0.265 0.000 1.102 67 V CB -0.239 31.322 31.823 -0.437 0.000 0.705 67 V HN 0.192 nan 8.190 nan 0.000 0.475 68 F N 1.245 121.140 119.950 -0.091 0.000 2.640 68 F HA 0.602 5.129 4.527 -0.000 0.000 0.354 68 F C 0.342 176.144 175.800 0.004 0.000 1.213 68 F CA 0.298 58.279 58.000 -0.032 0.000 1.314 68 F CB -0.012 38.991 39.000 0.004 0.000 1.679 68 F HN 0.137 nan 8.300 nan 0.000 0.622 69 A N 1.806 124.711 122.820 0.142 0.000 2.488 69 A HA 0.416 4.736 4.320 -0.000 0.000 0.295 69 A C -0.841 176.833 177.584 0.149 0.000 1.045 69 A CA -1.004 51.095 52.037 0.103 0.000 0.703 69 A CB 1.128 20.164 19.000 0.061 0.000 1.271 69 A HN 0.326 nan 8.150 nan 0.000 0.400 70 K N 2.508 122.948 120.400 0.067 0.000 2.315 70 K HA 0.323 4.643 4.320 -0.000 0.000 0.291 70 K C -1.556 175.042 176.600 -0.003 0.000 1.074 70 K CA 0.186 56.527 56.287 0.091 0.000 0.936 70 K CB 0.008 32.554 32.500 0.077 0.000 1.049 70 K HN 0.614 nan 8.250 nan 0.000 0.471 71 Y N 4.951 125.272 120.300 0.035 0.000 2.335 71 Y HA 0.268 4.818 4.550 -0.000 0.000 0.339 71 Y C -1.786 174.123 175.900 0.015 0.000 0.987 71 Y CA -2.047 56.057 58.100 0.006 0.000 1.140 71 Y CB 1.176 39.643 38.460 0.012 0.000 1.173 71 Y HN 0.635 nan 8.280 nan 0.000 0.486 72 P HA 0.104 nan 4.420 nan 0.000 0.272 72 P C 0.204 177.557 177.300 0.089 0.000 1.240 72 P CA -0.225 62.909 63.100 0.056 0.000 0.791 72 P CB 0.838 32.539 31.700 0.001 0.000 0.978 73 E N 0.766 121.003 120.200 0.062 0.000 2.265 73 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 73 E C 1.087 177.713 176.600 0.042 0.000 0.996 73 E CA 0.941 57.371 56.400 0.051 0.000 0.832 73 E CB -0.300 29.419 29.700 0.033 0.000 0.756 73 E HN 0.480 nan 8.360 nan 0.000 0.491 74 N N 0.874 119.598 118.700 0.040 0.000 2.398 74 N HA -0.019 4.721 4.740 -0.000 0.000 0.188 74 N C 0.121 175.650 175.510 0.033 0.000 1.122 74 N CA 0.332 53.403 53.050 0.035 0.000 0.866 74 N CB 0.119 38.627 38.487 0.036 0.000 0.970 74 N HN 0.104 nan 8.380 nan 0.000 0.462 75 I N 0.734 121.330 120.570 0.043 0.000 2.436 75 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 75 I C -0.323 175.795 176.117 0.002 0.000 1.010 75 I CA -1.330 59.981 61.300 0.018 0.000 1.098 75 I CB 2.544 40.557 38.000 0.022 0.000 1.266 75 I HN -0.297 nan 8.210 nan 0.000 0.434 76 V N 4.549 124.421 119.914 -0.069 0.000 2.599 76 V HA -0.056 4.064 4.120 -0.000 0.000 0.300 76 V C 0.299 176.233 176.094 -0.267 0.000 1.034 76 V CA 0.398 62.629 62.300 -0.116 0.000 1.115 76 V CB 0.594 32.367 31.823 -0.084 0.000 0.934 76 V HN 0.667 nan 8.190 nan 0.000 0.485 77 D N 3.576 123.765 120.400 -0.352 0.000 2.485 77 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 77 D C 0.550 176.571 176.300 -0.466 0.000 1.112 77 D CA -0.379 53.210 54.000 -0.684 0.000 0.911 77 D CB 0.507 40.973 40.800 -0.556 0.000 1.019 77 D HN 0.578 nan 8.370 nan 0.000 0.516 78 Y N 3.668 123.550 120.300 -0.696 0.000 2.207 78 Y HA -0.260 4.290 4.550 -0.000 0.000 0.287 78 Y C 1.170 176.586 175.900 -0.807 0.000 1.156 78 Y CA 1.789 59.436 58.100 -0.755 0.000 1.182 78 Y CB -0.087 37.773 38.460 -1.001 0.000 0.979 78 Y HN 0.321 nan 8.280 nan 0.000 0.521 79 F N 0.116 119.873 119.950 -0.322 0.000 2.098 79 F HA -0.097 4.430 4.527 -0.000 0.000 0.294 79 F C 2.291 178.025 175.800 -0.111 0.000 1.107 79 F CA 1.564 59.343 58.000 -0.369 0.000 1.234 79 F CB -0.769 38.010 39.000 -0.367 0.000 1.002 79 F HN -0.183 nan 8.300 nan 0.000 0.472 80 K N 0.092 120.511 120.400 0.030 0.000 2.148 80 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 80 K C 1.982 178.633 176.600 0.086 0.000 1.050 80 K CA 1.123 57.463 56.287 0.089 0.000 0.942 80 K CB -0.316 32.170 32.500 -0.024 0.000 0.724 80 K HN 0.400 nan 8.250 nan 0.000 0.446 81 Q N 0.268 120.020 119.800 -0.080 0.000 2.224 81 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 81 Q C 2.118 178.029 176.000 -0.148 0.000 0.970 81 Q CA 1.513 57.246 55.803 -0.115 0.000 0.865 81 Q CB 0.027 28.644 28.738 -0.202 0.000 0.922 81 Q HN 0.336 nan 8.270 nan 0.000 0.445 82 S N -0.368 115.188 115.700 -0.239 0.000 2.447 82 S HA -0.051 4.419 4.470 -0.000 0.000 0.233 82 S C 0.521 174.924 174.600 -0.329 0.000 1.006 82 S CA 0.113 58.101 58.200 -0.353 0.000 0.957 82 S CB -0.173 62.731 63.200 -0.493 0.000 0.773 82 S HN 0.085 nan 8.310 nan 0.000 0.507 83 F N 2.608 122.573 119.950 0.024 0.000 2.370 83 F HA 0.408 4.935 4.527 -0.000 0.000 0.324 83 F C -0.955 174.860 175.800 0.024 0.000 1.116 83 F CA -2.222 55.818 58.000 0.066 0.000 1.123 83 F CB 0.513 39.586 39.000 0.122 0.000 1.238 83 F HN -0.094 nan 8.300 nan 0.000 0.536 84 P HA -0.087 nan 4.420 nan 0.000 0.230 84 P C 0.577 177.970 177.300 0.155 0.000 1.158 84 P CA 1.097 64.351 63.100 0.256 0.000 0.769 84 P CB 0.234 32.019 31.700 0.141 0.000 0.807 85 E N 0.403 120.606 120.200 0.006 0.000 2.077 85 E HA 0.104 4.454 4.350 -0.000 0.000 0.193 85 E C 1.427 177.939 176.600 -0.148 0.000 0.989 85 E CA 1.447 57.814 56.400 -0.055 0.000 0.800 85 E CB -0.773 28.879 29.700 -0.080 0.000 0.746 85 E HN 0.367 nan 8.360 nan 0.000 0.452 86 G N -0.908 107.610 108.800 -0.470 0.000 2.582 86 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.222 86 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.222 86 G C -0.929 173.772 174.900 -0.332 0.000 1.311 86 G CA -0.447 44.182 45.100 -0.785 0.000 0.915 86 G HN 0.364 nan 8.290 nan 0.000 0.528 87 Y N -2.067 118.055 120.300 -0.297 0.000 2.725 87 Y HA 0.865 5.415 4.550 -0.000 0.000 0.333 87 Y C -0.079 175.859 175.900 0.063 0.000 1.242 87 Y CA -0.460 57.599 58.100 -0.068 0.000 1.059 87 Y CB 0.981 39.459 38.460 0.029 0.000 1.306 87 Y HN 1.930 nan 8.280 nan 0.000 0.454 88 S N 0.969 116.731 115.700 0.102 0.000 2.595 88 S HA 0.839 5.308 4.470 -0.000 0.000 0.281 88 S C -1.562 173.181 174.600 0.239 0.000 1.117 88 S CA -0.634 57.528 58.200 -0.062 0.000 0.873 88 S CB 2.125 65.278 63.200 -0.078 0.000 1.108 88 S HN 1.457 nan 8.310 nan 0.000 0.477 89 W N 0.161 121.472 121.300 0.018 0.000 3.107 89 W HA 0.775 5.435 4.660 -0.000 0.000 0.331 89 W C -1.576 174.876 176.519 -0.112 0.000 1.204 89 W CA -0.787 56.551 57.345 -0.011 0.000 1.184 89 W CB 0.848 30.317 29.460 0.016 0.000 1.421 89 W HN 0.739 nan 8.180 nan 0.000 0.544 90 E N 1.819 122.182 120.200 0.272 0.000 2.288 90 E HA 0.624 4.974 4.350 -0.000 0.000 0.268 90 E C -1.169 175.532 176.600 0.168 0.000 0.885 90 E CA -1.092 55.390 56.400 0.136 0.000 0.767 90 E CB 3.468 33.169 29.700 0.002 0.000 1.220 90 E HN 0.384 nan 8.360 nan 0.000 0.427 91 R N 1.197 121.766 120.500 0.116 0.000 2.604 91 R HA 0.412 4.752 4.340 -0.000 0.000 0.270 91 R C -1.719 174.500 176.300 -0.135 0.000 1.052 91 R CA -0.436 55.633 56.100 -0.051 0.000 0.902 91 R CB 2.110 32.337 30.300 -0.123 0.000 1.233 91 R HN 0.502 nan 8.270 nan 0.000 0.455 92 S N 3.944 119.540 115.700 -0.174 0.000 2.473 92 S HA 0.580 5.050 4.470 -0.000 0.000 0.307 92 S C -0.757 173.707 174.600 -0.227 0.000 1.094 92 S CA -0.672 57.424 58.200 -0.173 0.000 1.070 92 S CB 0.885 64.017 63.200 -0.113 0.000 1.019 92 S HN 0.557 nan 8.310 nan 0.000 0.480 93 M N 4.894 124.351 119.600 -0.237 0.000 2.043 93 M HA 0.351 4.831 4.480 -0.000 0.000 0.322 93 M C -0.515 175.707 176.300 -0.131 0.000 0.962 93 M CA -0.584 54.560 55.300 -0.260 0.000 0.927 93 M CB 1.295 33.660 32.600 -0.392 0.000 1.466 93 M HN 0.469 nan 8.290 nan 0.000 0.412 94 N N 3.237 121.865 118.700 -0.120 0.000 2.462 94 N HA 0.242 4.982 4.740 -0.000 0.000 0.242 94 N C -1.698 173.744 175.510 -0.114 0.000 1.010 94 N CA -0.100 52.910 53.050 -0.067 0.000 0.939 94 N CB 0.503 38.966 38.487 -0.040 0.000 1.127 94 N HN 0.399 nan 8.380 nan 0.000 0.509 95 Y N 0.968 121.276 120.300 0.014 0.000 2.304 95 Y HA 0.058 4.608 4.550 -0.000 0.000 0.327 95 Y C 1.913 177.800 175.900 -0.021 0.000 1.209 95 Y CA -0.340 57.739 58.100 -0.036 0.000 1.299 95 Y CB 0.949 39.443 38.460 0.056 0.000 1.249 95 Y HN 0.540 nan 8.280 nan 0.000 0.519 96 E N -0.128 120.127 120.200 0.093 0.000 2.331 96 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 96 E C 0.274 176.985 176.600 0.184 0.000 1.008 96 E CA 1.525 57.999 56.400 0.123 0.000 0.843 96 E CB -0.175 29.593 29.700 0.113 0.000 0.761 96 E HN 0.755 nan 8.360 nan 0.000 0.507 97 D N -0.522 120.052 120.400 0.290 0.000 2.342 97 D HA 0.127 4.767 4.640 -0.000 0.000 0.221 97 D C 1.260 177.634 176.300 0.124 0.000 1.101 97 D CA 0.323 54.457 54.000 0.223 0.000 0.837 97 D CB 0.523 41.490 40.800 0.278 0.000 0.938 97 D HN 0.333 nan 8.370 nan 0.000 0.508 98 G N -0.563 108.289 108.800 0.087 0.000 2.213 98 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.236 98 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.236 98 G C 0.699 175.525 174.900 -0.122 0.000 0.991 98 G CA -0.138 44.959 45.100 -0.004 0.000 0.629 98 G HN 0.767 nan 8.290 nan 0.000 0.517 99 G N 0.519 109.192 108.800 -0.210 0.000 2.365 99 G HA2 0.502 4.462 3.960 -0.000 0.000 0.249 99 G HA3 0.502 4.462 3.960 -0.000 0.000 0.249 99 G C -0.098 174.538 174.900 -0.441 0.000 1.288 99 G CA 0.117 44.696 45.100 -0.869 0.000 0.887 99 G HN 0.529 nan 8.290 nan 0.000 0.524 100 I N 1.314 121.611 120.570 -0.455 0.000 2.466 100 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 100 I C -0.497 175.567 176.117 -0.087 0.000 1.026 100 I CA -0.852 60.369 61.300 -0.132 0.000 1.078 100 I CB 1.376 39.302 38.000 -0.123 0.000 1.249 100 I HN 0.277 nan 8.210 nan 0.000 0.429 101 C N 5.149 124.457 119.300 0.013 0.000 2.369 101 C HA 0.514 4.974 4.460 -0.000 0.000 0.322 101 C C 0.211 175.020 174.990 -0.301 0.000 1.258 101 C CA -0.667 58.255 59.018 -0.161 0.000 1.487 101 C CB 0.849 28.558 27.740 -0.052 0.000 2.165 101 C HN 0.642 nan 8.230 nan 0.000 0.483 102 N N 1.698 120.170 118.700 -0.380 0.000 2.399 102 N HA 0.824 5.564 4.740 -0.000 0.000 0.295 102 N C -0.530 174.754 175.510 -0.376 0.000 1.048 102 N CA 0.015 52.888 53.050 -0.295 0.000 0.886 102 N CB 1.917 40.282 38.487 -0.203 0.000 1.185 102 N HN 0.910 nan 8.380 nan 0.000 0.487 103 A N 0.354 123.040 122.820 -0.222 0.000 2.587 103 A HA 0.831 5.151 4.320 -0.000 0.000 0.293 103 A C -0.709 176.783 177.584 -0.153 0.000 1.087 103 A CA -0.633 51.310 52.037 -0.156 0.000 0.692 103 A CB 1.209 20.210 19.000 0.001 0.000 1.291 103 A HN 0.617 nan 8.150 nan 0.000 0.407 104 T N -1.183 113.165 114.554 -0.344 0.000 2.900 104 T HA 0.704 5.054 4.350 -0.000 0.000 0.303 104 T C -0.963 173.218 174.700 -0.865 0.000 1.142 104 T CA -0.710 61.046 62.100 -0.573 0.000 1.007 104 T CB 1.656 70.329 68.868 -0.324 0.000 1.156 104 T HN 0.827 nan 8.240 nan 0.000 0.490 105 N N 0.669 118.638 118.700 -1.218 0.000 2.478 105 N HA 0.341 5.081 4.740 -0.000 0.000 0.291 105 N C -2.184 172.902 175.510 -0.708 0.000 1.090 105 N CA -0.464 51.974 53.050 -1.019 0.000 0.911 105 N CB 1.785 39.390 38.487 -1.470 0.000 1.546 105 N HN 0.752 nan 8.380 nan 0.000 0.500 106 D N 4.027 124.205 120.400 -0.370 0.000 2.329 106 D HA 0.361 5.001 4.640 -0.000 0.000 0.232 106 D C -0.667 175.553 176.300 -0.134 0.000 1.088 106 D CA -0.234 53.628 54.000 -0.230 0.000 0.835 106 D CB 0.808 41.532 40.800 -0.127 0.000 1.078 106 D HN 0.390 nan 8.370 nan 0.000 0.495 107 I N 3.677 124.145 120.570 -0.171 0.000 2.339 107 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 107 I C 0.621 176.844 176.117 0.177 0.000 0.994 107 I CA -0.500 60.825 61.300 0.041 0.000 1.191 107 I CB 1.585 39.533 38.000 -0.087 0.000 1.343 107 I HN 0.362 nan 8.210 nan 0.000 0.458 108 T N 3.625 118.359 114.554 0.301 0.000 2.910 108 T HA 0.763 5.113 4.350 -0.000 0.000 0.287 108 T C -0.847 174.100 174.700 0.411 0.000 1.050 108 T CA -0.879 61.397 62.100 0.293 0.000 1.011 108 T CB 2.231 71.193 68.868 0.157 0.000 1.195 108 T HN 0.294 nan 8.240 nan 0.000 0.540 109 L N 1.134 122.542 121.223 0.308 0.000 2.409 109 L HA 0.724 5.064 4.340 -0.000 0.000 0.272 109 L C -1.798 175.105 176.870 0.055 0.000 0.980 109 L CA -0.336 54.597 54.840 0.155 0.000 0.826 109 L CB 1.904 44.072 42.059 0.182 0.000 1.268 109 L HN 0.881 nan 8.230 nan 0.000 0.407 110 D N 4.066 124.457 120.400 -0.015 0.000 2.440 110 D HA 0.618 5.258 4.640 -0.000 0.000 0.252 110 D C 0.628 176.896 176.300 -0.053 0.000 1.180 110 D CA 0.945 54.937 54.000 -0.014 0.000 0.894 110 D CB 1.093 41.894 40.800 0.001 0.000 1.111 110 D HN 0.936 nan 8.370 nan 0.000 0.544 111 G N 4.539 113.310 108.800 -0.048 0.000 2.543 111 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.286 111 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.286 111 G C 0.542 175.374 174.900 -0.112 0.000 1.153 111 G CA 0.538 45.603 45.100 -0.058 0.000 0.968 111 G HN 0.630 nan 8.290 nan 0.000 0.544 112 D N 0.034 120.363 120.400 -0.119 0.000 2.402 112 D HA 0.339 4.979 4.640 -0.000 0.000 0.216 112 D C 0.497 176.655 176.300 -0.237 0.000 1.128 112 D CA 0.505 54.401 54.000 -0.172 0.000 0.833 112 D CB -0.285 40.462 40.800 -0.088 0.000 0.971 112 D HN 0.664 nan 8.370 nan 0.000 0.503 113 C N 1.303 120.471 119.300 -0.220 0.000 2.319 113 C HA 0.519 4.979 4.460 -0.000 0.000 0.323 113 C C -0.628 174.243 174.990 -0.198 0.000 1.277 113 C CA -0.759 58.155 59.018 -0.173 0.000 1.517 113 C CB -0.901 26.797 27.740 -0.070 0.000 2.206 113 C HN 0.236 nan 8.230 nan 0.000 0.486 114 Y N 5.781 126.086 120.300 0.008 0.000 2.359 114 Y HA 0.511 5.061 4.550 -0.000 0.000 0.330 114 Y C 0.807 176.704 175.900 -0.005 0.000 1.143 114 Y CA -0.310 57.831 58.100 0.069 0.000 1.318 114 Y CB 0.508 39.088 38.460 0.200 0.000 1.234 114 Y HN 0.393 nan 8.280 nan 0.000 0.522 115 I N 4.445 125.172 120.570 0.262 0.000 2.389 115 I HA 0.191 4.361 4.170 -0.000 0.000 0.288 115 I C -1.033 175.295 176.117 0.351 0.000 0.999 115 I CA -1.377 60.017 61.300 0.158 0.000 1.129 115 I CB 0.817 38.892 38.000 0.124 0.000 1.288 115 I HN 0.447 nan 8.210 nan 0.000 0.444 116 Y N 3.537 123.914 120.300 0.128 0.000 2.352 116 Y HA 0.425 4.975 4.550 -0.000 0.000 0.339 116 Y C 0.557 176.482 175.900 0.043 0.000 0.992 116 Y CA -1.681 56.468 58.100 0.082 0.000 1.100 116 Y CB 1.263 39.800 38.460 0.128 0.000 1.192 116 Y HN 0.514 nan 8.280 nan 0.000 0.458 117 E N 4.368 124.650 120.200 0.138 0.000 2.149 117 E HA 0.506 4.856 4.350 -0.000 0.000 0.255 117 E C -1.389 175.194 176.600 -0.029 0.000 0.888 117 E CA -0.206 56.224 56.400 0.051 0.000 0.742 117 E CB 0.505 30.210 29.700 0.008 0.000 1.164 117 E HN 0.644 nan 8.360 nan 0.000 0.422 118 I N 3.246 123.822 120.570 0.011 0.000 2.493 118 I HA 0.470 4.640 4.170 -0.000 0.000 0.298 118 I C -0.128 175.961 176.117 -0.047 0.000 0.998 118 I CA -0.975 60.291 61.300 -0.057 0.000 1.137 118 I CB 1.727 39.749 38.000 0.036 0.000 1.310 118 I HN 0.333 nan 8.210 nan 0.000 0.445 119 R N 5.024 125.468 120.500 -0.093 0.000 2.621 119 R HA 0.615 4.955 4.340 -0.000 0.000 0.292 119 R C -2.034 174.264 176.300 -0.003 0.000 0.969 119 R CA -0.549 55.513 56.100 -0.064 0.000 0.887 119 R CB 1.322 31.561 30.300 -0.102 0.000 1.180 119 R HN 0.478 nan 8.270 nan 0.000 0.450 120 F N 3.184 123.049 119.950 -0.143 0.000 2.573 120 F HA 0.503 5.030 4.527 -0.000 0.000 0.316 120 F C -1.561 174.192 175.800 -0.078 0.000 1.148 120 F CA -0.571 57.376 58.000 -0.088 0.000 0.940 120 F CB 2.038 41.019 39.000 -0.031 0.000 1.214 120 F HN 0.536 nan 8.300 nan 0.000 0.448 121 D N 4.554 124.706 120.400 -0.413 0.000 2.602 121 D HA 0.386 5.025 4.640 -0.000 0.000 0.245 121 D C -0.684 175.462 176.300 -0.256 0.000 1.325 121 D CA -0.380 53.507 54.000 -0.189 0.000 0.952 121 D CB 2.121 42.842 40.800 -0.132 0.000 1.317 121 D HN 0.778 nan 8.370 nan 0.000 0.577 122 G N 0.508 109.301 108.800 -0.012 0.000 2.452 122 G HA2 0.652 4.612 3.960 -0.000 0.000 0.324 122 G HA3 0.652 4.612 3.960 -0.000 0.000 0.324 122 G C -0.159 174.819 174.900 0.130 0.000 1.214 122 G CA -0.593 44.580 45.100 0.121 0.000 0.947 122 G HN 0.324 nan 8.290 nan 0.000 0.478 123 V N -0.525 119.379 119.914 -0.016 0.000 3.160 123 V HA 0.697 4.817 4.120 -0.000 0.000 0.310 123 V C 0.241 176.207 176.094 -0.214 0.000 1.181 123 V CA -1.213 61.060 62.300 -0.045 0.000 1.047 123 V CB 1.823 33.613 31.823 -0.056 0.000 1.068 123 V HN 0.730 nan 8.190 nan 0.000 0.441 124 N N -0.624 118.014 118.700 -0.104 0.000 2.741 124 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 124 N C -0.809 174.600 175.510 -0.169 0.000 1.115 124 N CA 1.123 54.099 53.050 -0.124 0.000 0.724 124 N CB -1.485 36.920 38.487 -0.137 0.000 1.090 124 N HN 0.735 nan 8.380 nan 0.000 0.558 125 F N 1.182 121.143 119.950 0.017 0.000 2.424 125 F HA 0.312 4.839 4.527 -0.000 0.000 0.356 125 F C -1.400 174.405 175.800 0.008 0.000 1.110 125 F CA -1.925 56.078 58.000 0.005 0.000 1.161 125 F CB 0.539 39.522 39.000 -0.030 0.000 1.115 125 F HN -0.150 nan 8.300 nan 0.000 0.507 126 P HA 0.044 nan 4.420 nan 0.000 0.266 126 P C 0.160 177.511 177.300 0.084 0.000 1.195 126 P CA 0.134 63.293 63.100 0.097 0.000 0.768 126 P CB 0.921 32.663 31.700 0.069 0.000 0.838 127 A N 3.680 126.536 122.820 0.060 0.000 1.978 127 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 127 A C 1.483 179.074 177.584 0.011 0.000 1.170 127 A CA 1.873 53.934 52.037 0.039 0.000 0.636 127 A CB -1.043 17.978 19.000 0.035 0.000 0.810 127 A HN 0.707 nan 8.150 nan 0.000 0.448 128 N N -0.027 118.676 118.700 0.006 0.000 2.268 128 N HA 0.197 4.937 4.740 -0.000 0.000 0.204 128 N C 0.636 176.123 175.510 -0.038 0.000 1.124 128 N CA 0.542 53.583 53.050 -0.015 0.000 0.838 128 N CB -0.632 37.850 38.487 -0.009 0.000 0.994 128 N HN 0.259 nan 8.380 nan 0.000 0.489 129 G N 1.052 109.829 108.800 -0.038 0.000 2.562 129 G HA2 0.287 4.247 3.960 -0.000 0.000 0.275 129 G HA3 0.287 4.247 3.960 -0.000 0.000 0.275 129 G C -1.374 173.419 174.900 -0.178 0.000 1.196 129 G CA -1.242 43.800 45.100 -0.096 0.000 0.908 129 G HN -0.009 nan 8.290 nan 0.000 0.524 130 P HA -0.094 nan 4.420 nan 0.000 0.220 130 P C 1.776 178.895 177.300 -0.303 0.000 1.148 130 P CA 0.617 63.505 63.100 -0.353 0.000 0.803 130 P CB 0.216 31.576 31.700 -0.567 0.000 0.782 131 V N -0.069 119.655 119.914 -0.315 0.000 2.302 131 V HA -0.157 3.963 4.120 -0.000 0.000 0.243 131 V C 2.639 178.599 176.094 -0.222 0.000 1.036 131 V CA 1.640 63.747 62.300 -0.322 0.000 1.020 131 V CB -1.064 30.389 31.823 -0.617 0.000 0.657 131 V HN 0.003 nan 8.190 nan 0.000 0.453 132 M N -0.366 119.141 119.600 -0.156 0.000 2.296 132 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 132 M C 1.915 178.166 176.300 -0.081 0.000 1.064 132 M CA 1.312 56.567 55.300 -0.075 0.000 1.109 132 M CB -1.121 31.472 32.600 -0.012 0.000 1.396 132 M HN 0.416 nan 8.290 nan 0.000 0.430 133 Q N 0.217 119.956 119.800 -0.101 0.000 2.360 133 Q HA 0.081 4.421 4.340 -0.000 0.000 0.202 133 Q C -0.307 175.627 176.000 -0.110 0.000 0.915 133 Q CA -0.163 55.584 55.803 -0.093 0.000 0.943 133 Q CB 0.272 28.959 28.738 -0.085 0.000 1.064 133 Q HN 0.385 nan 8.270 nan 0.000 0.511 134 K N 0.766 121.081 120.400 -0.142 0.000 3.419 134 K HA -0.222 4.098 4.320 -0.000 0.000 0.272 134 K C -0.083 176.436 176.600 -0.135 0.000 0.973 134 K CA 0.390 56.580 56.287 -0.163 0.000 0.749 134 K CB -0.847 31.553 32.500 -0.167 0.000 1.403 134 K HN 0.251 nan 8.250 nan 0.000 0.456 135 R N 0.362 120.775 120.500 -0.146 0.000 2.552 135 R HA 0.017 4.357 4.340 -0.000 0.000 0.314 135 R C 0.471 176.695 176.300 -0.128 0.000 1.041 135 R CA 0.353 56.379 56.100 -0.123 0.000 1.076 135 R CB 0.583 30.808 30.300 -0.125 0.000 1.290 135 R HN 0.415 nan 8.270 nan 0.000 0.563 136 T N -3.307 111.162 114.554 -0.142 0.000 2.909 136 T HA 0.310 4.660 4.350 -0.000 0.000 0.286 136 T C 1.135 175.773 174.700 -0.103 0.000 1.002 136 T CA -0.766 61.251 62.100 -0.138 0.000 1.074 136 T CB 2.175 70.934 68.868 -0.181 0.000 0.984 136 T HN -0.216 nan 8.240 nan 0.000 0.495 137 V N 1.742 121.605 119.914 -0.085 0.000 2.627 137 V HA 0.344 4.464 4.120 -0.000 0.000 0.239 137 V C 0.611 176.701 176.094 -0.007 0.000 1.077 137 V CA 1.092 63.374 62.300 -0.031 0.000 1.103 137 V CB -0.522 31.289 31.823 -0.021 0.000 0.802 137 V HN 1.160 nan 8.190 nan 0.000 0.482 138 K N -1.949 118.437 120.400 -0.024 0.000 2.711 138 K HA 0.225 4.545 4.320 -0.000 0.000 0.294 138 K C -2.124 174.503 176.600 0.045 0.000 1.037 138 K CA -0.862 55.448 56.287 0.038 0.000 0.858 138 K CB 0.566 33.154 32.500 0.147 0.000 1.521 138 K HN 0.013 nan 8.250 nan 0.000 0.386 139 W N 1.698 123.108 121.300 0.183 0.000 2.316 139 W HA 0.266 4.926 4.660 -0.000 0.000 0.321 139 W C 0.397 177.020 176.519 0.174 0.000 1.203 139 W CA -0.242 57.204 57.345 0.169 0.000 1.214 139 W CB 0.944 30.496 29.460 0.152 0.000 1.169 139 W HN 0.323 nan 8.180 nan 0.000 0.561 140 E N 2.698 123.144 120.200 0.409 0.000 2.349 140 E HA 0.222 4.572 4.350 -0.000 0.000 0.262 140 E C -1.980 174.703 176.600 0.138 0.000 1.088 140 E CA -1.680 54.856 56.400 0.226 0.000 0.899 140 E CB -0.076 29.712 29.700 0.147 0.000 1.044 140 E HN 0.015 nan 8.360 nan 0.000 0.420 141 P HA 0.017 nan 4.420 nan 0.000 0.271 141 P C -0.580 176.693 177.300 -0.045 0.000 1.233 141 P CA 0.141 63.164 63.100 -0.129 0.000 0.789 141 P CB 0.629 32.108 31.700 -0.368 0.000 0.951 142 S N -1.156 114.538 115.700 -0.010 0.000 2.671 142 S HA 0.709 5.179 4.470 -0.000 0.000 0.277 142 S C -1.202 173.413 174.600 0.025 0.000 1.165 142 S CA -0.638 57.545 58.200 -0.029 0.000 0.822 142 S CB 1.233 64.371 63.200 -0.103 0.000 1.150 142 S HN 0.234 nan 8.310 nan 0.000 0.479 143 T N 1.307 115.869 114.554 0.013 0.000 2.906 143 T HA 0.445 4.795 4.350 -0.000 0.000 0.302 143 T C -0.944 173.813 174.700 0.096 0.000 1.002 143 T CA -0.425 61.705 62.100 0.050 0.000 0.988 143 T CB 1.153 70.009 68.868 -0.021 0.000 0.972 143 T HN 0.697 nan 8.240 nan 0.000 0.447 144 E N 2.511 122.807 120.200 0.161 0.000 2.313 144 E HA 0.325 4.675 4.350 -0.000 0.000 0.276 144 E C -0.735 175.910 176.600 0.075 0.000 1.031 144 E CA -0.739 55.734 56.400 0.122 0.000 0.857 144 E CB 0.557 30.388 29.700 0.219 0.000 1.040 144 E HN 0.154 nan 8.360 nan 0.000 0.408 145 K N 3.598 124.011 120.400 0.021 0.000 2.293 145 K HA 0.348 4.668 4.320 -0.000 0.000 0.267 145 K C -1.195 175.243 176.600 -0.270 0.000 1.010 145 K CA -0.384 55.809 56.287 -0.157 0.000 0.875 145 K CB 0.976 33.480 32.500 0.007 0.000 1.106 145 K HN 0.325 nan 8.250 nan 0.000 0.450 146 L N 4.879 125.722 121.223 -0.633 0.000 2.322 146 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 146 L C -0.904 175.627 176.870 -0.564 0.000 1.014 146 L CA -0.810 53.696 54.840 -0.556 0.000 0.815 146 L CB 0.679 42.327 42.059 -0.686 0.000 1.247 146 L HN 0.555 nan 8.230 nan 0.000 0.421 147 Y N 0.539 120.599 120.300 -0.400 0.000 2.581 147 Y HA 0.762 5.312 4.550 -0.000 0.000 0.337 147 Y C -0.945 174.891 175.900 -0.107 0.000 1.108 147 Y CA -1.675 56.301 58.100 -0.207 0.000 1.033 147 Y CB 0.644 39.091 38.460 -0.022 0.000 1.318 147 Y HN 0.171 nan 8.280 nan 0.000 0.459 148 V N 3.454 123.368 119.914 -0.000 0.000 2.649 148 V HA 0.570 4.690 4.120 -0.000 0.000 0.292 148 V C -0.108 175.992 176.094 0.009 0.000 1.055 148 V CA -0.351 61.907 62.300 -0.070 0.000 1.023 148 V CB 1.223 33.034 31.823 -0.020 0.000 0.992 148 V HN 0.839 nan 8.190 nan 0.000 0.480 149 R N 2.662 123.129 120.500 -0.054 0.000 2.522 149 R HA 0.307 4.647 4.340 -0.000 0.000 0.273 149 R C -1.100 175.191 176.300 -0.014 0.000 1.133 149 R CA -0.476 55.627 56.100 0.005 0.000 0.969 149 R CB 1.121 31.437 30.300 0.025 0.000 1.235 149 R HN 0.775 nan 8.270 nan 0.000 0.433 150 D N 3.310 123.715 120.400 0.008 0.000 2.751 150 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 150 D C 0.721 177.024 176.300 0.004 0.000 1.149 150 D CA 2.084 56.088 54.000 0.006 0.000 0.682 150 D CB -1.083 39.718 40.800 0.003 0.000 1.068 150 D HN 1.092 nan 8.370 nan 0.000 0.429 151 G N -2.145 106.657 108.800 0.005 0.000 2.168 151 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.263 151 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.263 151 G C 0.497 175.411 174.900 0.024 0.000 0.977 151 G CA 1.341 46.450 45.100 0.015 0.000 0.659 151 G HN 1.322 nan 8.290 nan 0.000 0.533 152 V N -3.203 116.699 119.914 -0.020 0.000 3.164 152 V HA 0.935 5.055 4.120 -0.000 0.000 0.313 152 V C -0.027 175.931 176.094 -0.227 0.000 1.188 152 V CA -1.445 60.826 62.300 -0.048 0.000 1.058 152 V CB 2.029 33.855 31.823 0.005 0.000 1.110 152 V HN 0.756 nan 8.190 nan 0.000 0.453 153 L N 1.913 122.900 121.223 -0.393 0.000 2.307 153 L HA 0.691 5.031 4.340 -0.000 0.000 0.284 153 L C -0.217 176.520 176.870 -0.221 0.000 1.023 153 L CA -0.162 54.398 54.840 -0.465 0.000 0.810 153 L CB 1.211 42.711 42.059 -0.932 0.000 1.231 153 L HN 0.749 nan 8.230 nan 0.000 0.423 154 K N 3.367 123.518 120.400 -0.415 0.000 2.208 154 K HA 0.824 5.144 4.320 -0.000 0.000 0.247 154 K C -0.470 175.909 176.600 -0.368 0.000 0.953 154 K CA -0.674 55.322 56.287 -0.486 0.000 0.837 154 K CB 1.982 33.909 32.500 -0.955 0.000 1.131 154 K HN 0.786 nan 8.250 nan 0.000 0.431 155 G N 1.942 110.664 108.800 -0.130 0.000 2.739 155 G HA2 0.406 4.366 3.960 -0.000 0.000 0.291 155 G HA3 0.406 4.366 3.960 -0.000 0.000 0.291 155 G C -1.362 173.559 174.900 0.035 0.000 1.478 155 G CA -0.465 44.661 45.100 0.043 0.000 1.062 155 G HN 0.331 nan 8.290 nan 0.000 0.532 156 D N 0.445 120.902 120.400 0.095 0.000 2.350 156 D HA 0.633 5.273 4.640 -0.000 0.000 0.245 156 D C -0.765 175.566 176.300 0.052 0.000 1.036 156 D CA -0.394 53.664 54.000 0.097 0.000 0.848 156 D CB 2.825 43.720 40.800 0.159 0.000 1.307 156 D HN 0.382 nan 8.370 nan 0.000 0.469 157 V N 1.727 121.644 119.914 0.005 0.000 2.817 157 V HA 0.336 4.456 4.120 -0.000 0.000 0.303 157 V C -1.409 174.568 176.094 -0.195 0.000 1.151 157 V CA -0.764 61.475 62.300 -0.101 0.000 0.929 157 V CB 1.959 33.672 31.823 -0.184 0.000 1.030 157 V HN 0.487 nan 8.190 nan 0.000 0.427 158 N N 7.346 125.953 118.700 -0.155 0.000 2.401 158 N HA 0.473 5.213 4.740 -0.000 0.000 0.255 158 N C -0.447 174.925 175.510 -0.230 0.000 1.110 158 N CA -0.346 52.611 53.050 -0.154 0.000 0.949 158 N CB 0.637 39.073 38.487 -0.084 0.000 1.110 158 N HN 0.542 nan 8.380 nan 0.000 0.490 159 M N 1.765 121.181 119.600 -0.306 0.000 2.598 159 M HA 0.665 5.145 4.480 -0.000 0.000 0.317 159 M C -0.452 175.892 176.300 0.073 0.000 1.201 159 M CA -0.856 54.282 55.300 -0.270 0.000 0.971 159 M CB 1.698 33.811 32.600 -0.811 0.000 1.657 159 M HN 0.449 nan 8.290 nan 0.000 0.470 160 A N 2.512 125.512 122.820 0.300 0.000 2.459 160 A HA 0.756 5.076 4.320 -0.000 0.000 0.296 160 A C -1.558 176.258 177.584 0.388 0.000 1.039 160 A CA -0.637 51.584 52.037 0.306 0.000 0.698 160 A CB 1.328 20.418 19.000 0.150 0.000 1.261 160 A HN 0.802 nan 8.150 nan 0.000 0.405 161 L N 2.040 123.376 121.223 0.188 0.000 2.272 161 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 161 L C 0.867 177.776 176.870 0.065 0.000 1.032 161 L CA -0.482 54.330 54.840 -0.047 0.000 0.810 161 L CB 1.852 43.753 42.059 -0.264 0.000 1.205 161 L HN 0.768 nan 8.230 nan 0.000 0.422 162 S N 4.176 119.873 115.700 -0.006 0.000 2.549 162 S HA 0.427 4.897 4.470 -0.000 0.000 0.283 162 S C -0.255 174.241 174.600 -0.173 0.000 1.320 162 S CA -0.466 57.587 58.200 -0.245 0.000 1.058 162 S CB 0.247 63.372 63.200 -0.125 0.000 0.882 162 S HN 0.392 nan 8.310 nan 0.000 0.498 163 L N 4.372 125.472 121.223 -0.206 0.000 2.334 163 L HA 0.412 4.752 4.340 -0.000 0.000 0.275 163 L C 1.693 178.500 176.870 -0.106 0.000 1.036 163 L CA -0.597 54.166 54.840 -0.128 0.000 0.807 163 L CB 1.382 43.379 42.059 -0.105 0.000 1.231 163 L HN 0.885 nan 8.230 nan 0.000 0.438 164 E N 1.156 121.307 120.200 -0.081 0.000 2.118 164 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 164 E C 1.419 177.989 176.600 -0.050 0.000 0.992 164 E CA 1.295 57.661 56.400 -0.057 0.000 0.804 164 E CB -0.124 29.549 29.700 -0.046 0.000 0.741 164 E HN 0.876 nan 8.360 nan 0.000 0.458 165 G N 0.486 109.254 108.800 -0.054 0.000 3.088 165 G HA2 0.399 4.359 3.960 -0.000 0.000 0.212 165 G HA3 0.399 4.359 3.960 -0.000 0.000 0.212 165 G C 0.521 175.398 174.900 -0.039 0.000 1.173 165 G CA 0.020 45.096 45.100 -0.040 0.000 0.779 165 G HN 0.627 nan 8.290 nan 0.000 0.540 166 G N -1.808 106.957 108.800 -0.058 0.000 2.662 166 G HA2 0.499 4.459 3.960 -0.000 0.000 0.686 166 G HA3 0.499 4.459 3.960 -0.000 0.000 0.686 166 G C 0.426 175.281 174.900 -0.075 0.000 1.271 166 G CA -0.030 45.034 45.100 -0.060 0.000 0.816 166 G HN 2.157 nan 8.290 nan 0.000 0.608 167 G N -0.349 108.404 108.800 -0.079 0.000 2.796 167 G HA2 0.353 4.313 3.960 -0.000 0.000 0.571 167 G HA3 0.353 4.313 3.960 -0.000 0.000 0.571 167 G C -0.456 174.323 174.900 -0.203 0.000 1.370 167 G CA 0.753 45.839 45.100 -0.022 0.000 0.856 167 G HN 2.097 nan 8.290 nan 0.000 0.538 168 H N -1.741 117.375 119.070 0.077 0.000 2.797 168 H HA 0.668 5.224 4.556 -0.000 0.000 0.372 168 H C -0.986 174.456 175.328 0.190 0.000 1.168 168 H CA -0.406 55.709 56.048 0.111 0.000 1.163 168 H CB 1.876 31.692 29.762 0.091 0.000 1.778 168 H HN 0.759 nan 8.280 nan 0.000 0.551 169 Y N 1.786 122.187 120.300 0.168 0.000 2.332 169 Y HA 0.399 4.949 4.550 -0.000 0.000 0.326 169 Y C -0.896 175.132 175.900 0.214 0.000 0.978 169 Y CA -1.029 57.164 58.100 0.155 0.000 1.205 169 Y CB 0.569 39.089 38.460 0.100 0.000 1.131 169 Y HN 0.484 nan 8.280 nan 0.000 0.462 170 R N 4.022 124.542 120.500 0.032 0.000 2.490 170 R HA 0.535 4.875 4.340 -0.000 0.000 0.278 170 R C -1.058 175.141 176.300 -0.169 0.000 1.069 170 R CA -0.297 55.783 56.100 -0.033 0.000 1.080 170 R CB 1.275 31.584 30.300 0.015 0.000 1.030 170 R HN 0.789 nan 8.270 nan 0.000 0.491 171 C N 2.025 121.255 119.300 -0.118 0.000 2.782 171 C HA 0.352 4.812 4.460 -0.000 0.000 0.328 171 C C -1.545 173.364 174.990 -0.135 0.000 1.145 171 C CA -0.695 58.180 59.018 -0.238 0.000 1.358 171 C CB 1.529 29.012 27.740 -0.428 0.000 1.841 171 C HN 0.703 nan 8.230 nan 0.000 0.477 172 D N 4.180 124.537 120.400 -0.072 0.000 2.256 172 D HA 0.490 5.130 4.640 -0.000 0.000 0.240 172 D C -0.660 175.741 176.300 0.169 0.000 1.062 172 D CA 0.041 54.040 54.000 -0.002 0.000 0.832 172 D CB 1.004 41.796 40.800 -0.013 0.000 1.135 172 D HN 0.328 nan 8.370 nan 0.000 0.484 173 F N 1.436 121.279 119.950 -0.178 0.000 2.399 173 F HA 0.404 4.931 4.527 -0.000 0.000 0.334 173 F C 0.827 176.544 175.800 -0.138 0.000 1.097 173 F CA -0.753 57.134 58.000 -0.189 0.000 1.076 173 F CB 1.177 40.030 39.000 -0.245 0.000 1.162 173 F HN -0.076 nan 8.300 nan 0.000 0.495 174 K N 2.155 122.557 120.400 0.004 0.000 2.640 174 K HA 0.422 4.742 4.320 -0.000 0.000 0.245 174 K C -1.065 175.458 176.600 -0.129 0.000 0.962 174 K CA -0.445 55.821 56.287 -0.035 0.000 0.896 174 K CB 1.955 34.441 32.500 -0.023 0.000 1.147 174 K HN 0.554 nan 8.250 nan 0.000 0.445 175 T N 1.063 115.503 114.554 -0.190 0.000 2.888 175 T HA 0.419 4.769 4.350 -0.000 0.000 0.284 175 T C -0.330 174.124 174.700 -0.409 0.000 1.017 175 T CA -0.515 61.364 62.100 -0.367 0.000 1.022 175 T CB 1.715 70.200 68.868 -0.638 0.000 1.013 175 T HN 0.269 nan 8.240 nan 0.000 0.465 176 T N 2.758 117.083 114.554 -0.382 0.000 2.840 176 T HA 0.490 4.840 4.350 -0.000 0.000 0.287 176 T C -1.263 173.313 174.700 -0.206 0.000 0.991 176 T CA -0.499 61.451 62.100 -0.250 0.000 0.964 176 T CB 0.298 69.103 68.868 -0.105 0.000 0.954 176 T HN 0.408 nan 8.240 nan 0.000 0.438 177 Y N 2.029 122.392 120.300 0.105 0.000 2.341 177 Y HA 0.548 5.098 4.550 -0.000 0.000 0.337 177 Y C 0.658 176.708 175.900 0.250 0.000 1.014 177 Y CA -0.981 57.298 58.100 0.297 0.000 1.111 177 Y CB 1.341 39.970 38.460 0.281 0.000 1.194 177 Y HN 0.332 nan 8.280 nan 0.000 0.462 178 K N 2.490 123.200 120.400 0.517 0.000 2.604 178 K HA 0.679 4.999 4.320 -0.000 0.000 0.247 178 K C -0.788 176.007 176.600 0.325 0.000 0.956 178 K CA -0.725 55.779 56.287 0.362 0.000 0.896 178 K CB 1.825 34.442 32.500 0.194 0.000 1.131 178 K HN 0.754 nan 8.250 nan 0.000 0.440 179 A N 2.458 125.397 122.820 0.198 0.000 2.445 179 A HA 0.096 4.416 4.320 -0.000 0.000 0.242 179 A C 0.537 178.096 177.584 -0.042 0.000 1.075 179 A CA -0.047 51.936 52.037 -0.091 0.000 0.777 179 A CB 0.272 18.951 19.000 -0.536 0.000 1.013 179 A HN 0.801 nan 8.150 nan 0.000 0.493 180 K N 0.246 120.604 120.400 -0.071 0.000 2.487 180 K HA 0.005 4.325 4.320 -0.000 0.000 0.192 180 K C 0.343 176.902 176.600 -0.068 0.000 1.027 180 K CA 1.009 57.263 56.287 -0.055 0.000 1.054 180 K CB -0.136 32.328 32.500 -0.059 0.000 0.824 180 K HN 0.770 nan 8.250 nan 0.000 0.510 181 K N -1.748 118.590 120.400 -0.104 0.000 2.522 181 K HA 0.315 4.635 4.320 -0.000 0.000 0.275 181 K C -0.808 175.724 176.600 -0.113 0.000 1.006 181 K CA -0.977 55.255 56.287 -0.092 0.000 0.890 181 K CB 1.452 33.898 32.500 -0.089 0.000 1.475 181 K HN -0.313 nan 8.250 nan 0.000 0.441 182 V N 2.141 122.005 119.914 -0.083 0.000 2.521 182 V HA 0.241 4.361 4.120 -0.000 0.000 0.286 182 V C 0.132 176.157 176.094 -0.115 0.000 1.034 182 V CA -0.153 62.100 62.300 -0.079 0.000 1.045 182 V CB 0.373 32.168 31.823 -0.047 0.000 0.974 182 V HN 0.588 nan 8.190 nan 0.000 0.480 183 V N 2.614 122.439 119.914 -0.147 0.000 3.102 183 V HA 0.596 4.716 4.120 -0.000 0.000 0.312 183 V C -0.436 175.596 176.094 -0.103 0.000 1.135 183 V CA -1.191 61.000 62.300 -0.181 0.000 1.022 183 V CB 1.914 33.512 31.823 -0.375 0.000 1.056 183 V HN 0.744 nan 8.190 nan 0.000 0.436 184 Q N 1.576 121.324 119.800 -0.088 0.000 2.337 184 Q HA 0.457 4.797 4.340 -0.000 0.000 0.270 184 Q C -0.909 175.094 176.000 0.004 0.000 1.002 184 Q CA -0.017 55.763 55.803 -0.039 0.000 0.888 184 Q CB 1.152 29.864 28.738 -0.044 0.000 1.222 184 Q HN 0.612 nan 8.270 nan 0.000 0.400 185 L N 5.060 126.302 121.223 0.031 0.000 2.312 185 L HA 0.456 4.796 4.340 -0.000 0.000 0.281 185 L C -1.839 175.042 176.870 0.018 0.000 1.070 185 L CA -1.986 52.887 54.840 0.055 0.000 0.805 185 L CB 0.701 42.783 42.059 0.038 0.000 1.174 185 L HN 0.460 nan 8.230 nan 0.000 0.434 186 P HA 0.239 nan 4.420 nan 0.000 0.278 186 P C -1.173 176.170 177.300 0.072 0.000 1.258 186 P CA -0.622 62.486 63.100 0.013 0.000 0.811 186 P CB 1.298 32.992 31.700 -0.009 0.000 1.063 187 D N -0.451 120.006 120.400 0.094 0.000 2.411 187 D HA 0.106 4.746 4.640 -0.000 0.000 0.251 187 D C -0.171 176.265 176.300 0.227 0.000 1.201 187 D CA -0.066 54.017 54.000 0.137 0.000 0.996 187 D CB 0.072 40.941 40.800 0.114 0.000 1.101 187 D HN 0.327 nan 8.370 nan 0.000 0.504 188 Y N 1.929 122.264 120.300 0.057 0.000 2.721 188 Y HA -0.022 4.528 4.550 -0.000 0.000 0.329 188 Y C 0.762 176.597 175.900 -0.108 0.000 1.211 188 Y CA 0.873 58.949 58.100 -0.040 0.000 1.512 188 Y CB -0.027 38.380 38.460 -0.088 0.000 1.249 188 Y HN 0.339 nan 8.280 nan 0.000 0.549 189 H N 3.576 122.302 119.070 -0.573 0.000 2.947 189 H HA 0.506 5.062 4.556 -0.000 0.000 0.290 189 H C -1.951 172.815 175.328 -0.936 0.000 1.430 189 H CA -1.297 54.398 56.048 -0.588 0.000 1.189 189 H CB 0.892 30.567 29.762 -0.145 0.000 1.875 189 H HN 0.492 nan 8.280 nan 0.000 0.568 190 F N -0.568 119.402 119.950 0.035 0.000 2.588 190 F HA 0.574 5.101 4.527 -0.000 0.000 0.314 190 F C -0.514 175.285 175.800 -0.002 0.000 1.069 190 F CA -1.080 56.893 58.000 -0.045 0.000 0.931 190 F CB 2.534 41.545 39.000 0.019 0.000 1.260 190 F HN 0.265 nan 8.300 nan 0.000 0.465 191 V N 1.669 121.642 119.914 0.098 0.000 2.447 191 V HA 0.295 4.415 4.120 -0.000 0.000 0.292 191 V C -1.080 174.907 176.094 -0.179 0.000 1.021 191 V CA -0.816 61.420 62.300 -0.106 0.000 0.850 191 V CB 1.547 33.215 31.823 -0.259 0.000 1.005 191 V HN 0.608 nan 8.190 nan 0.000 0.426 192 D N 3.551 123.883 120.400 -0.112 0.000 2.350 192 D HA 0.415 5.055 4.640 -0.000 0.000 0.249 192 D C -0.148 175.998 176.300 -0.256 0.000 1.119 192 D CA 0.246 54.185 54.000 -0.103 0.000 0.886 192 D CB 0.603 41.393 40.800 -0.015 0.000 1.195 192 D HN 0.521 nan 8.370 nan 0.000 0.437 193 H N 0.887 119.941 119.070 -0.026 0.000 2.865 193 H HA 0.378 4.933 4.556 -0.000 0.000 0.372 193 H C -0.796 174.591 175.328 0.098 0.000 1.173 193 H CA -0.496 55.558 56.048 0.011 0.000 1.147 193 H CB 2.136 31.890 29.762 -0.013 0.000 1.805 193 H HN 0.377 nan 8.280 nan 0.000 0.553 194 H N 1.453 120.632 119.070 0.181 0.000 3.221 194 H HA 0.269 4.825 4.556 -0.000 0.000 0.324 194 H C -1.475 173.972 175.328 0.198 0.000 1.212 194 H CA -0.382 55.767 56.048 0.167 0.000 1.624 194 H CB 0.201 30.057 29.762 0.157 0.000 1.899 194 H HN 0.586 nan 8.280 nan 0.000 0.538 195 I N 3.514 124.280 120.570 0.326 0.000 2.392 195 I HA 0.390 4.560 4.170 -0.000 0.000 0.295 195 I C -0.779 175.450 176.117 0.187 0.000 0.985 195 I CA -0.238 61.194 61.300 0.220 0.000 1.221 195 I CB 0.740 38.873 38.000 0.223 0.000 1.366 195 I HN 0.611 nan 8.210 nan 0.000 0.467 196 E N 7.092 127.373 120.200 0.134 0.000 2.321 196 E HA 0.404 4.753 4.350 -0.000 0.000 0.278 196 E C -1.242 175.455 176.600 0.163 0.000 0.902 196 E CA -0.673 55.793 56.400 0.110 0.000 0.758 196 E CB 2.703 32.368 29.700 -0.059 0.000 1.213 196 E HN 0.492 nan 8.360 nan 0.000 0.426 197 I N 3.631 124.307 120.570 0.177 0.000 2.301 197 I HA 0.083 4.253 4.170 -0.000 0.000 0.292 197 I C 1.177 177.359 176.117 0.109 0.000 1.046 197 I CA -0.307 61.100 61.300 0.178 0.000 1.282 197 I CB 0.543 38.665 38.000 0.203 0.000 1.409 197 I HN 0.354 nan 8.210 nan 0.000 0.484 198 K N 3.673 124.108 120.400 0.059 0.000 2.167 198 K HA 0.047 4.367 4.320 -0.000 0.000 0.203 198 K C 0.516 177.097 176.600 -0.032 0.000 1.052 198 K CA 0.571 56.828 56.287 -0.050 0.000 0.956 198 K CB 0.085 32.457 32.500 -0.213 0.000 0.735 198 K HN 0.754 nan 8.250 nan 0.000 0.451 199 S N -0.300 115.400 115.700 0.001 0.000 2.567 199 S HA 0.541 5.011 4.470 -0.000 0.000 0.270 199 S C -1.137 173.426 174.600 -0.061 0.000 1.152 199 S CA -1.076 57.072 58.200 -0.087 0.000 0.835 199 S CB 1.612 64.746 63.200 -0.109 0.000 1.115 199 S HN 0.464 nan 8.310 nan 0.000 0.459 200 H N -1.541 117.401 119.070 -0.213 0.000 3.024 200 H HA 0.695 5.251 4.556 -0.000 0.000 0.324 200 H C -1.657 173.461 175.328 -0.350 0.000 1.347 200 H CA -0.784 55.065 56.048 -0.332 0.000 1.182 200 H CB 0.106 29.537 29.762 -0.551 0.000 1.889 200 H HN 0.645 nan 8.280 nan 0.000 0.528 201 D N 0.247 120.506 120.400 -0.235 0.000 2.451 201 D HA 0.142 4.782 4.640 -0.000 0.000 0.259 201 D C 1.199 177.385 176.300 -0.190 0.000 1.201 201 D CA -0.885 52.986 54.000 -0.215 0.000 1.028 201 D CB 1.132 41.852 40.800 -0.135 0.000 1.095 201 D HN 0.711 nan 8.370 nan 0.000 0.539 202 K N -0.519 119.797 120.400 -0.140 0.000 2.034 202 K HA -0.233 4.087 4.320 -0.000 0.000 0.214 202 K C 0.786 177.359 176.600 -0.045 0.000 1.051 202 K CA 2.167 58.402 56.287 -0.087 0.000 0.931 202 K CB -0.227 32.240 32.500 -0.054 0.000 0.715 202 K HN 0.626 nan 8.250 nan 0.000 0.446 203 D N -1.649 118.742 120.400 -0.015 0.000 2.342 203 D HA -0.076 4.564 4.640 -0.000 0.000 0.221 203 D C -0.437 175.965 176.300 0.170 0.000 1.101 203 D CA -0.237 53.809 54.000 0.077 0.000 0.837 203 D CB -0.332 40.484 40.800 0.027 0.000 0.938 203 D HN 0.386 nan 8.370 nan 0.000 0.508 204 Y N -0.398 119.851 120.300 -0.085 0.000 4.490 204 Y HA -0.311 4.239 4.550 -0.000 0.000 0.233 204 Y C 1.777 177.590 175.900 -0.146 0.000 1.101 204 Y CA 0.562 58.544 58.100 -0.197 0.000 2.010 204 Y CB -2.643 35.631 38.460 -0.310 0.000 1.622 204 Y HN 0.018 nan 8.280 nan 0.000 0.675 205 S N -0.409 115.300 115.700 0.015 0.000 2.399 205 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 205 S C 0.751 175.352 174.600 0.001 0.000 1.022 205 S CA 1.132 59.347 58.200 0.025 0.000 0.983 205 S CB -0.040 63.164 63.200 0.007 0.000 0.803 205 S HN 0.476 nan 8.310 nan 0.000 0.480 206 N N 0.823 119.491 118.700 -0.054 0.000 2.346 206 N HA 0.477 5.217 4.740 -0.000 0.000 0.289 206 N C -1.571 173.868 175.510 -0.118 0.000 1.027 206 N CA -0.121 52.888 53.050 -0.069 0.000 0.864 206 N CB 2.465 40.916 38.487 -0.061 0.000 1.370 206 N HN -0.090 nan 8.380 nan 0.000 0.481 207 V N 2.090 121.930 119.914 -0.123 0.000 2.760 207 V HA 0.352 4.472 4.120 -0.000 0.000 0.309 207 V C -0.244 175.823 176.094 -0.046 0.000 1.077 207 V CA -0.967 61.253 62.300 -0.134 0.000 0.910 207 V CB 2.445 34.057 31.823 -0.353 0.000 1.008 207 V HN 0.642 nan 8.190 nan 0.000 0.424 208 N N 3.807 122.513 118.700 0.009 0.000 2.444 208 N HA 0.500 5.240 4.740 -0.000 0.000 0.262 208 N C -1.629 173.974 175.510 0.154 0.000 0.974 208 N CA -0.437 52.652 53.050 0.065 0.000 0.933 208 N CB 1.738 40.271 38.487 0.078 0.000 1.137 208 N HN 0.544 nan 8.380 nan 0.000 0.498 209 L N 3.865 125.181 121.223 0.154 0.000 2.329 209 L HA 0.500 4.840 4.340 -0.000 0.000 0.279 209 L C -1.283 175.702 176.870 0.193 0.000 1.014 209 L CA -0.402 54.569 54.840 0.218 0.000 0.814 209 L CB 1.305 43.489 42.059 0.209 0.000 1.257 209 L HN 0.594 nan 8.230 nan 0.000 0.424 210 H N 2.528 121.635 119.070 0.063 0.000 2.690 210 H HA 0.705 5.261 4.556 -0.000 0.000 0.368 210 H C -1.197 174.167 175.328 0.060 0.000 1.150 210 H CA -0.670 55.398 56.048 0.033 0.000 1.174 210 H CB 1.859 31.622 29.762 0.002 0.000 1.684 210 H HN 0.604 nan 8.280 nan 0.000 0.538 211 E N 1.328 121.622 120.200 0.157 0.000 2.321 211 E HA 0.223 4.573 4.350 -0.000 0.000 0.278 211 E C -1.670 175.064 176.600 0.224 0.000 0.902 211 E CA -0.828 55.680 56.400 0.181 0.000 0.758 211 E CB 1.933 31.738 29.700 0.174 0.000 1.213 211 E HN 0.612 nan 8.360 nan 0.000 0.426 212 H N 1.917 121.066 119.070 0.133 0.000 2.609 212 H HA 0.759 5.315 4.556 -0.000 0.000 0.344 212 H C -1.859 173.541 175.328 0.120 0.000 1.040 212 H CA -0.277 55.844 56.048 0.122 0.000 1.216 212 H CB 1.575 31.413 29.762 0.126 0.000 1.529 212 H HN 0.541 nan 8.280 nan 0.000 0.519 213 A N 4.461 127.276 122.820 -0.008 0.000 2.455 213 A HA 0.638 4.958 4.320 -0.000 0.000 0.300 213 A C -1.209 176.234 177.584 -0.235 0.000 1.040 213 A CA -0.758 51.155 52.037 -0.207 0.000 0.697 213 A CB 1.439 20.344 19.000 -0.159 0.000 1.265 213 A HN 0.760 nan 8.150 nan 0.000 0.407 214 E N 0.738 120.758 120.200 -0.300 0.000 2.308 214 E HA 0.572 4.922 4.350 -0.000 0.000 0.275 214 E C -0.514 175.880 176.600 -0.343 0.000 0.890 214 E CA -0.831 55.400 56.400 -0.281 0.000 0.754 214 E CB 2.378 31.924 29.700 -0.257 0.000 1.207 214 E HN 0.916 nan 8.360 nan 0.000 0.426 215 A N 2.560 125.086 122.820 -0.489 0.000 2.316 215 A HA 0.552 4.872 4.320 -0.000 0.000 0.284 215 A C -0.960 176.353 177.584 -0.451 0.000 1.115 215 A CA -0.176 51.567 52.037 -0.490 0.000 0.812 215 A CB 0.261 18.622 19.000 -1.066 0.000 1.064 215 A HN 0.648 nan 8.150 nan 0.000 0.489 216 H N 0.068 119.145 119.070 0.011 0.000 2.679 216 H HA 0.382 4.938 4.556 -0.000 0.000 0.360 216 H C 0.876 176.362 175.328 0.263 0.000 1.105 216 H CA 0.093 56.209 56.048 0.113 0.000 1.196 216 H CB 2.092 31.918 29.762 0.108 0.000 1.636 216 H HN 0.623 nan 8.280 nan 0.000 0.531 217 S N 1.478 117.358 115.700 0.301 0.000 2.478 217 S HA 0.047 4.517 4.470 -0.000 0.000 0.222 217 S C 0.356 175.181 174.600 0.375 0.000 1.008 217 S CA 0.189 58.557 58.200 0.281 0.000 0.928 217 S CB 0.083 63.377 63.200 0.156 0.000 0.781 217 S HN 0.769 nan 8.310 nan 0.000 0.518 218 E N -0.047 120.366 120.200 0.354 0.000 2.407 218 E HA 0.655 5.005 4.350 -0.000 0.000 0.279 218 E C -1.719 174.931 176.600 0.085 0.000 1.012 218 E CA -1.125 55.447 56.400 0.287 0.000 0.800 218 E CB 1.042 30.848 29.700 0.176 0.000 1.276 218 E HN 0.182 nan 8.360 nan 0.000 0.452 219 L N 0.607 121.806 121.223 -0.040 0.000 2.350 219 L HA 0.561 4.901 4.340 -0.000 0.000 0.260 219 L C -2.240 174.573 176.870 -0.096 0.000 1.015 219 L CA -2.216 52.513 54.840 -0.186 0.000 0.821 219 L CB 1.518 43.313 42.059 -0.441 0.000 1.370 219 L HN 0.535 nan 8.230 nan 0.000 0.416 220 P HA 0.156 nan 4.420 nan 0.000 0.265 220 P C -0.516 176.718 177.300 -0.111 0.000 1.193 220 P CA -0.407 62.618 63.100 -0.125 0.000 0.765 220 P CB 0.386 32.036 31.700 -0.084 0.000 0.823 221 R N 0.000 120.397 120.500 -0.172 0.000 2.786 221 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 221 R CA 0.000 56.020 56.100 -0.134 0.000 0.921 221 R CB 0.000 30.090 30.300 -0.350 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535