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_A 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 HAEAHSE 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 0.000 174.639 174.600 0.066 0.000 1.055 2 S CA 0.000 58.238 58.200 0.064 0.000 1.107 2 S CB 0.000 63.257 63.200 0.095 0.000 0.593 3 V N -0.348 119.607 119.914 0.070 0.000 2.295 3 V HA 0.077 4.197 4.120 -0.000 0.000 0.246 3 V C 0.697 176.805 176.094 0.024 0.000 1.049 3 V CA 1.190 63.523 62.300 0.055 0.000 1.024 3 V CB -0.622 31.255 31.823 0.089 0.000 0.648 3 V HN 0.709 nan 8.190 nan 0.000 0.447 4 I N 2.215 122.823 120.570 0.063 0.000 2.312 4 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 4 I C 0.109 176.315 176.117 0.148 0.000 1.031 4 I CA -0.436 60.867 61.300 0.006 0.000 1.293 4 I CB 0.842 38.791 38.000 -0.085 0.000 1.403 4 I HN 0.295 nan 8.210 nan 0.000 0.484 5 K N 7.890 128.338 120.400 0.079 0.000 2.098 5 K HA 0.402 4.722 4.320 -0.000 0.000 0.258 5 K C -1.666 175.075 176.600 0.236 0.000 0.973 5 K CA -2.003 54.383 56.287 0.165 0.000 0.898 5 K CB 0.950 33.491 32.500 0.068 0.000 1.057 5 K HN 0.111 nan 8.250 nan 0.000 0.447 6 P HA -0.107 nan 4.420 nan 0.000 0.219 6 P C -0.583 176.846 177.300 0.214 0.000 1.146 6 P CA 1.444 64.747 63.100 0.338 0.000 0.808 6 P CB 0.390 32.222 31.700 0.220 0.000 0.779 7 D N -0.660 119.830 120.400 0.151 0.000 2.696 7 D HA 0.372 5.012 4.640 -0.000 0.000 0.251 7 D C -0.034 176.331 176.300 0.108 0.000 1.188 7 D CA -0.093 53.984 54.000 0.129 0.000 0.876 7 D CB 1.697 42.551 40.800 0.091 0.000 1.334 7 D HN -0.022 nan 8.370 nan 0.000 0.540 8 M N 0.908 120.605 119.600 0.162 0.000 2.667 8 M HA 0.419 4.899 4.480 -0.000 0.000 0.286 8 M C -0.340 176.067 176.300 0.179 0.000 1.270 8 M CA -0.794 54.586 55.300 0.133 0.000 0.826 8 M CB 2.994 35.671 32.600 0.128 0.000 1.743 8 M HN -0.104 nan 8.290 nan 0.000 0.460 9 K N 0.622 121.089 120.400 0.113 0.000 2.280 9 K HA 0.854 5.174 4.320 -0.000 0.000 0.234 9 K C -1.300 175.398 176.600 0.164 0.000 1.028 9 K CA -0.722 55.625 56.287 0.099 0.000 0.882 9 K CB 2.089 34.601 32.500 0.019 0.000 1.194 9 K HN 0.494 nan 8.250 nan 0.000 0.458 10 I N 1.299 121.903 120.570 0.056 0.000 2.569 10 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 10 I C -0.969 175.070 176.117 -0.130 0.000 1.088 10 I CA -0.933 60.339 61.300 -0.046 0.000 1.047 10 I CB 1.912 39.853 38.000 -0.098 0.000 1.237 10 I HN 0.231 nan 8.210 nan 0.000 0.421 11 K N 6.640 126.921 120.400 -0.199 0.000 2.443 11 K HA 0.778 5.098 4.320 -0.000 0.000 0.252 11 K C -1.378 175.119 176.600 -0.172 0.000 0.933 11 K CA -0.674 55.536 56.287 -0.127 0.000 0.792 11 K CB 2.943 35.410 32.500 -0.055 0.000 1.185 11 K HN 0.564 nan 8.250 nan 0.000 0.425 12 L N -0.857 120.327 121.223 -0.065 0.000 2.469 12 L HA 0.704 5.044 4.340 -0.000 0.000 0.256 12 L C -0.994 175.951 176.870 0.125 0.000 1.006 12 L CA -0.881 53.995 54.840 0.061 0.000 0.832 12 L CB 2.165 44.328 42.059 0.174 0.000 1.421 12 L HN 0.589 nan 8.230 nan 0.000 0.410 13 R N 2.323 122.928 120.500 0.174 0.000 2.510 13 R HA 0.705 5.045 4.340 -0.000 0.000 0.287 13 R C -1.826 174.582 176.300 0.181 0.000 1.084 13 R CA -0.632 55.563 56.100 0.159 0.000 0.934 13 R CB 1.729 32.086 30.300 0.095 0.000 1.201 13 R HN 1.009 nan 8.270 nan 0.000 0.431 14 M N 3.804 123.543 119.600 0.233 0.000 2.268 14 M HA 0.409 4.889 4.480 -0.000 0.000 0.344 14 M C -1.278 175.052 176.300 0.049 0.000 1.106 14 M CA -0.240 55.165 55.300 0.175 0.000 1.010 14 M CB 1.664 34.446 32.600 0.303 0.000 1.649 14 M HN 0.625 nan 8.290 nan 0.000 0.443 15 E N 3.301 123.463 120.200 -0.062 0.000 2.199 15 E HA 0.711 5.061 4.350 -0.000 0.000 0.265 15 E C -0.636 175.778 176.600 -0.309 0.000 0.882 15 E CA -0.679 55.613 56.400 -0.181 0.000 0.759 15 E CB 2.348 31.985 29.700 -0.105 0.000 1.148 15 E HN 0.957 nan 8.360 nan 0.000 0.412 16 G N 1.023 109.421 108.800 -0.671 0.000 2.619 16 G HA2 0.760 4.720 3.960 -0.000 0.000 0.305 16 G HA3 0.760 4.720 3.960 -0.000 0.000 0.305 16 G C -1.750 172.751 174.900 -0.665 0.000 1.330 16 G CA -0.190 44.539 45.100 -0.619 0.000 0.789 16 G HN 0.575 nan 8.290 nan 0.000 0.487 17 A N -1.428 121.328 122.820 -0.106 0.000 2.589 17 A HA 0.767 5.087 4.320 -0.000 0.000 0.296 17 A C -1.724 176.079 177.584 0.365 0.000 1.062 17 A CA -0.471 51.689 52.037 0.206 0.000 0.686 17 A CB 1.874 20.923 19.000 0.081 0.000 1.282 17 A HN 1.606 nan 8.150 nan 0.000 0.404 18 V N 2.470 122.583 119.914 0.332 0.000 2.482 18 V HA 0.405 4.525 4.120 -0.000 0.000 0.295 18 V C -0.069 176.131 176.094 0.177 0.000 1.026 18 V CA -0.532 61.842 62.300 0.124 0.000 0.856 18 V CB 1.338 32.894 31.823 -0.446 0.000 1.001 18 V HN 1.018 nan 8.190 nan 0.000 0.424 19 N N 3.766 122.572 118.700 0.176 0.000 2.714 19 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 19 N C 1.152 176.751 175.510 0.149 0.000 1.117 19 N CA 2.040 55.183 53.050 0.155 0.000 0.719 19 N CB -1.130 37.451 38.487 0.157 0.000 1.081 19 N HN 1.584 nan 8.380 nan 0.000 0.557 20 G N -1.428 107.462 108.800 0.150 0.000 2.195 20 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.246 20 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.246 20 G C -0.188 174.816 174.900 0.175 0.000 0.984 20 G CA 0.485 45.664 45.100 0.131 0.000 0.633 20 G HN 0.892 nan 8.290 nan 0.000 0.525 21 H N 2.956 122.119 119.070 0.154 0.000 2.846 21 H HA 0.540 5.096 4.556 -0.000 0.000 0.278 21 H C -1.894 173.606 175.328 0.287 0.000 1.117 21 H CA -1.192 54.976 56.048 0.201 0.000 1.406 21 H CB 1.305 31.205 29.762 0.229 0.000 1.445 21 H HN 0.230 nan 8.280 nan 0.000 0.469 22 P HA 0.160 nan 4.420 nan 0.000 0.274 22 P C -1.115 176.166 177.300 -0.032 0.000 1.231 22 P CA -0.142 62.908 63.100 -0.083 0.000 0.790 22 P CB 1.074 32.712 31.700 -0.102 0.000 0.951 23 F N -1.632 118.307 119.950 -0.018 0.000 2.773 23 F HA 0.812 5.339 4.527 -0.000 0.000 0.314 23 F C -2.121 173.729 175.800 0.083 0.000 1.160 23 F CA -1.424 56.609 58.000 0.056 0.000 0.920 23 F CB 0.820 39.941 39.000 0.202 0.000 1.323 23 F HN 0.509 nan 8.300 nan 0.000 0.457 24 A N 1.752 124.732 122.820 0.266 0.000 2.488 24 A HA 0.831 5.151 4.320 -0.000 0.000 0.298 24 A C -1.769 175.990 177.584 0.291 0.000 1.044 24 A CA -0.610 51.523 52.037 0.160 0.000 0.693 24 A CB 1.267 20.309 19.000 0.071 0.000 1.272 24 A HN 0.833 nan 8.150 nan 0.000 0.402 25 I N 1.268 122.023 120.570 0.309 0.000 2.647 25 I HA 0.452 4.622 4.170 -0.000 0.000 0.295 25 I C -0.372 175.884 176.117 0.232 0.000 1.078 25 I CA -0.322 61.164 61.300 0.310 0.000 1.048 25 I CB 2.516 40.801 38.000 0.475 0.000 1.239 25 I HN 0.744 nan 8.210 nan 0.000 0.421 26 E N 2.777 123.059 120.200 0.136 0.000 2.277 26 E HA 0.796 5.146 4.350 -0.000 0.000 0.266 26 E C -0.655 175.957 176.600 0.019 0.000 0.901 26 E CA -0.903 55.550 56.400 0.089 0.000 0.782 26 E CB 2.981 32.721 29.700 0.066 0.000 1.228 26 E HN 0.780 nan 8.360 nan 0.000 0.424 27 G N -0.079 108.722 108.800 0.001 0.000 2.698 27 G HA2 0.545 4.505 3.960 -0.000 0.000 0.293 27 G HA3 0.545 4.505 3.960 -0.000 0.000 0.293 27 G C -1.294 173.578 174.900 -0.047 0.000 1.437 27 G CA -0.585 44.484 45.100 -0.051 0.000 0.852 27 G HN 0.408 nan 8.290 nan 0.000 0.499 28 V N -1.567 118.314 119.914 -0.055 0.000 2.876 28 V HA 1.072 5.192 4.120 -0.000 0.000 0.312 28 V C 0.221 176.277 176.094 -0.062 0.000 1.085 28 V CA 0.085 62.353 62.300 -0.054 0.000 0.945 28 V CB 1.401 33.202 31.823 -0.037 0.000 1.017 28 V HN 1.972 nan 8.190 nan 0.000 0.428 29 G N 2.428 111.189 108.800 -0.065 0.000 2.619 29 G HA2 0.808 4.768 3.960 -0.000 0.000 0.305 29 G HA3 0.808 4.768 3.960 -0.000 0.000 0.305 29 G C -1.468 173.395 174.900 -0.061 0.000 1.330 29 G CA -0.271 44.782 45.100 -0.079 0.000 0.789 29 G HN 1.908 nan 8.290 nan 0.000 0.487 30 L N -2.944 118.220 121.223 -0.097 0.000 2.622 30 L HA 1.004 5.344 4.340 -0.000 0.000 0.258 30 L C -0.261 176.528 176.870 -0.135 0.000 0.996 30 L CA -0.692 54.119 54.840 -0.048 0.000 0.858 30 L CB 1.834 43.883 42.059 -0.018 0.000 1.449 30 L HN 1.515 nan 8.230 nan 0.000 0.411 31 G N 0.737 109.534 108.800 -0.005 0.000 2.608 31 G HA2 0.511 4.471 3.960 -0.000 0.000 0.291 31 G HA3 0.511 4.471 3.960 -0.000 0.000 0.291 31 G C -2.048 173.037 174.900 0.308 0.000 1.425 31 G CA -0.910 44.178 45.100 -0.020 0.000 0.787 31 G HN 0.577 nan 8.290 nan 0.000 0.484 32 K N 1.601 122.174 120.400 0.289 0.000 2.473 32 K HA 0.316 4.636 4.320 -0.000 0.000 0.246 32 K C -2.003 174.779 176.600 0.303 0.000 1.011 32 K CA -1.678 54.771 56.287 0.271 0.000 0.984 32 K CB 2.836 35.445 32.500 0.181 0.000 1.250 32 K HN 0.071 nan 8.250 nan 0.000 0.454 33 P HA -0.178 nan 4.420 nan 0.000 0.216 33 P C 0.455 177.651 177.300 -0.173 0.000 1.153 33 P CA 1.361 64.353 63.100 -0.180 0.000 0.858 33 P CB 0.122 31.482 31.700 -0.567 0.000 0.789 34 F N -0.775 119.247 119.950 0.119 0.000 2.558 34 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 34 F C 1.992 177.868 175.800 0.127 0.000 1.119 34 F CA 0.849 58.916 58.000 0.112 0.000 1.451 34 F CB -0.449 38.601 39.000 0.084 0.000 1.091 34 F HN -0.019 nan 8.300 nan 0.000 0.563 35 E N -0.566 119.796 120.200 0.270 0.000 2.460 35 E HA 0.160 4.509 4.350 -0.000 0.000 0.200 35 E C 1.647 178.379 176.600 0.221 0.000 1.011 35 E CA 0.424 56.950 56.400 0.210 0.000 0.912 35 E CB 0.355 30.144 29.700 0.149 0.000 0.953 35 E HN 0.332 nan 8.360 nan 0.000 0.494 36 G N 2.376 111.321 108.800 0.241 0.000 2.153 36 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.252 36 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.252 36 G C -0.027 175.053 174.900 0.301 0.000 0.994 36 G CA 0.513 45.780 45.100 0.279 0.000 0.698 36 G HN 0.127 nan 8.290 nan 0.000 0.521 37 K N 0.009 120.530 120.400 0.202 0.000 2.203 37 K HA 0.671 4.991 4.320 -0.000 0.000 0.251 37 K C 0.214 176.795 176.600 -0.031 0.000 0.944 37 K CA -0.636 55.699 56.287 0.080 0.000 0.829 37 K CB 1.556 34.043 32.500 -0.022 0.000 1.125 37 K HN 0.578 nan 8.250 nan 0.000 0.430 38 Q N -0.617 119.086 119.800 -0.161 0.000 2.522 38 Q HA 0.597 4.937 4.340 -0.000 0.000 0.285 38 Q C -1.545 174.234 176.000 -0.368 0.000 0.982 38 Q CA -1.092 54.471 55.803 -0.400 0.000 0.805 38 Q CB 2.038 30.302 28.738 -0.790 0.000 1.457 38 Q HN 0.607 nan 8.270 nan 0.000 0.394 39 S N 0.963 116.411 115.700 -0.420 0.000 2.537 39 S HA 0.860 5.330 4.470 -0.000 0.000 0.270 39 S C -0.634 173.798 174.600 -0.280 0.000 1.142 39 S CA -0.845 57.037 58.200 -0.530 0.000 0.870 39 S CB 1.580 64.225 63.200 -0.926 0.000 1.112 39 S HN 0.936 nan 8.310 nan 0.000 0.466 40 M N 0.285 119.783 119.600 -0.170 0.000 2.520 40 M HA 0.639 5.119 4.480 -0.000 0.000 0.280 40 M C -2.418 173.853 176.300 -0.048 0.000 1.232 40 M CA -0.629 54.616 55.300 -0.090 0.000 0.892 40 M CB 2.156 34.718 32.600 -0.063 0.000 1.728 40 M HN 0.445 nan 8.290 nan 0.000 0.475 41 D N 3.338 123.706 120.400 -0.054 0.000 2.381 41 D HA 0.624 5.263 4.640 -0.000 0.000 0.235 41 D C -1.186 175.068 176.300 -0.076 0.000 1.068 41 D CA -0.200 53.773 54.000 -0.046 0.000 0.832 41 D CB 2.391 43.172 40.800 -0.032 0.000 1.101 41 D HN 0.540 nan 8.370 nan 0.000 0.515 42 L N 2.053 123.219 121.223 -0.096 0.000 2.317 42 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 42 L C 0.235 177.080 176.870 -0.043 0.000 1.024 42 L CA -0.675 54.087 54.840 -0.130 0.000 0.810 42 L CB 1.518 43.417 42.059 -0.266 0.000 1.240 42 L HN -0.017 nan 8.230 nan 0.000 0.427 43 K N 2.300 122.698 120.400 -0.003 0.000 2.426 43 K HA 0.468 4.788 4.320 -0.000 0.000 0.254 43 K C -1.189 175.468 176.600 0.095 0.000 0.936 43 K CA -0.795 55.515 56.287 0.037 0.000 0.801 43 K CB 2.712 35.226 32.500 0.022 0.000 1.139 43 K HN 0.217 nan 8.250 nan 0.000 0.424 44 V N 4.854 124.843 119.914 0.124 0.000 2.446 44 V HA 0.004 4.124 4.120 -0.000 0.000 0.276 44 V C 0.977 177.147 176.094 0.127 0.000 1.030 44 V CA 0.192 62.593 62.300 0.167 0.000 1.033 44 V CB 0.543 32.465 31.823 0.165 0.000 0.993 44 V HN 0.697 nan 8.190 nan 0.000 0.477 45 K N 3.194 123.676 120.400 0.138 0.000 2.276 45 K HA 0.257 4.577 4.320 -0.000 0.000 0.198 45 K C 0.393 177.054 176.600 0.102 0.000 1.052 45 K CA 0.530 56.878 56.287 0.101 0.000 0.984 45 K CB 0.684 33.237 32.500 0.088 0.000 0.836 45 K HN 0.718 nan 8.250 nan 0.000 0.490 46 E N -1.405 118.877 120.200 0.137 0.000 2.383 46 E HA 0.440 4.790 4.350 -0.000 0.000 0.275 46 E C -0.189 176.524 176.600 0.187 0.000 0.918 46 E CA -0.214 56.261 56.400 0.126 0.000 0.764 46 E CB 2.112 31.864 29.700 0.087 0.000 1.252 46 E HN 0.142 nan 8.360 nan 0.000 0.449 47 G N 1.122 110.013 108.800 0.152 0.000 2.179 47 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 47 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 47 G C 0.525 175.597 174.900 0.287 0.000 0.977 47 G CA -0.093 45.130 45.100 0.205 0.000 0.641 47 G HN 0.758 nan 8.290 nan 0.000 0.533 48 G N 0.672 109.579 108.800 0.178 0.000 2.503 48 G HA2 0.597 4.557 3.960 -0.000 0.000 0.257 48 G HA3 0.597 4.557 3.960 -0.000 0.000 0.257 48 G C -1.068 173.885 174.900 0.089 0.000 1.214 48 G CA -0.087 45.082 45.100 0.114 0.000 0.839 48 G HN 0.405 nan 8.290 nan 0.000 0.559 49 P HA 0.250 nan 4.420 nan 0.000 0.285 49 P C -0.074 177.173 177.300 -0.088 0.000 1.259 49 P CA -0.499 62.596 63.100 -0.008 0.000 0.794 49 P CB 1.334 33.024 31.700 -0.017 0.000 0.940 50 L N 5.476 126.583 121.223 -0.194 0.000 2.584 50 L HA 0.035 4.375 4.340 -0.000 0.000 0.272 50 L C -0.897 175.634 176.870 -0.565 0.000 1.195 50 L CA -1.023 53.501 54.840 -0.526 0.000 0.920 50 L CB -0.002 41.513 42.059 -0.907 0.000 1.173 50 L HN 0.317 nan 8.230 nan 0.000 0.489 51 P HA 0.002 nan 4.420 nan 0.000 0.255 51 P C -0.502 176.667 177.300 -0.218 0.000 1.301 51 P CA 0.346 63.257 63.100 -0.315 0.000 0.817 51 P CB -0.116 31.411 31.700 -0.289 0.000 1.259 52 F N -2.052 117.729 119.950 -0.282 0.000 2.620 52 F HA 0.805 5.332 4.527 -0.000 0.000 0.320 52 F C -0.461 175.135 175.800 -0.341 0.000 1.069 52 F CA -2.392 55.417 58.000 -0.317 0.000 0.953 52 F CB 0.386 39.167 39.000 -0.365 0.000 1.322 52 F HN -0.222 nan 8.300 nan 0.000 0.479 53 A N 1.260 124.006 122.820 -0.123 0.000 2.522 53 A HA 0.091 4.411 4.320 -0.000 0.000 0.256 53 A C 0.353 177.847 177.584 -0.150 0.000 1.086 53 A CA -0.137 51.766 52.037 -0.223 0.000 0.763 53 A CB -0.824 18.050 19.000 -0.210 0.000 1.024 53 A HN 0.981 nan 8.150 nan 0.000 0.502 54 Y N 1.782 121.793 120.300 -0.481 0.000 2.333 54 Y HA -0.218 4.332 4.550 -0.000 0.000 0.290 54 Y C 1.634 177.500 175.900 -0.058 0.000 1.144 54 Y CA 2.352 60.251 58.100 -0.335 0.000 1.228 54 Y CB 0.186 38.306 38.460 -0.567 0.000 0.985 54 Y HN 0.797 nan 8.280 nan 0.000 0.542 55 D N 0.454 120.893 120.400 0.064 0.000 2.221 55 D HA -0.221 4.419 4.640 -0.000 0.000 0.204 55 D C 2.100 178.645 176.300 0.409 0.000 0.982 55 D CA 1.812 55.917 54.000 0.176 0.000 0.857 55 D CB -0.483 40.223 40.800 -0.157 0.000 0.934 55 D HN 0.682 nan 8.370 nan 0.000 0.475 56 I N -2.137 118.588 120.570 0.258 0.000 2.756 56 I HA -0.129 4.041 4.170 -0.000 0.000 0.262 56 I C 1.800 178.127 176.117 0.351 0.000 1.225 56 I CA 0.883 62.462 61.300 0.464 0.000 1.472 56 I CB -0.240 37.902 38.000 0.238 0.000 1.094 56 I HN -0.091 nan 8.210 nan 0.000 0.454 57 L N 1.072 122.308 121.223 0.022 0.000 2.408 57 L HA 0.010 4.350 4.340 -0.000 0.000 0.215 57 L C 2.853 179.700 176.870 -0.038 0.000 1.081 57 L CA 1.051 55.714 54.840 -0.295 0.000 0.840 57 L CB -0.832 40.872 42.059 -0.592 0.000 1.002 57 L HN 0.376 nan 8.230 nan 0.000 0.468 58 T N -2.512 112.240 114.554 0.329 0.000 2.699 58 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 58 T C 1.843 176.760 174.700 0.361 0.000 1.036 58 T CA 2.094 64.498 62.100 0.507 0.000 1.147 58 T CB -1.050 68.170 68.868 0.586 0.000 0.862 58 T HN 0.451 nan 8.240 nan 0.000 0.446 59 T N -0.641 114.053 114.554 0.233 0.000 3.072 59 T HA 0.131 4.481 4.350 -0.000 0.000 0.266 59 T C 1.829 176.604 174.700 0.125 0.000 1.127 59 T CA 0.587 62.746 62.100 0.098 0.000 1.107 59 T CB -0.557 68.304 68.868 -0.011 0.000 0.910 59 T HN 0.321 nan 8.240 nan 0.000 0.513 60 V N -0.278 119.731 119.914 0.159 0.000 2.725 60 V HA 0.252 4.372 4.120 -0.000 0.000 0.247 60 V C 1.240 177.478 176.094 0.240 0.000 1.058 60 V CA 0.346 62.806 62.300 0.265 0.000 1.080 60 V CB -0.660 31.279 31.823 0.194 0.000 0.713 60 V HN 0.433 nan 8.190 nan 0.000 0.465 66 R N 1.746 122.152 120.500 -0.156 0.000 2.339 66 R HA 0.056 4.396 4.340 -0.000 0.000 0.199 66 R C 1.670 177.692 176.300 -0.464 0.000 1.018 66 R CA 1.138 56.875 56.100 -0.605 0.000 1.036 66 R CB -0.365 28.882 30.300 -1.755 0.000 0.899 66 R HN 0.519 nan 8.270 nan 0.000 0.473 67 V N -2.571 117.199 119.914 -0.240 0.000 2.626 67 V HA 0.004 4.124 4.120 -0.000 0.000 0.252 67 V C 0.874 176.760 176.094 -0.346 0.000 1.067 67 V CA 1.090 63.230 62.300 -0.266 0.000 1.081 67 V CB -0.715 30.839 31.823 -0.449 0.000 0.686 67 V HN 0.052 nan 8.190 nan 0.000 0.468 68 F N 2.433 122.333 119.950 -0.083 0.000 2.669 68 F HA 0.725 5.252 4.527 -0.000 0.000 0.353 68 F C 0.660 176.469 175.800 0.015 0.000 1.192 68 F CA 0.430 58.416 58.000 -0.025 0.000 1.317 68 F CB -0.258 38.747 39.000 0.009 0.000 1.652 68 F HN 0.306 nan 8.300 nan 0.000 0.608 69 A N 1.694 124.604 122.820 0.150 0.000 2.465 69 A HA 0.394 4.714 4.320 -0.000 0.000 0.292 69 A C -0.773 176.933 177.584 0.203 0.000 1.041 69 A CA -1.002 51.116 52.037 0.135 0.000 0.718 69 A CB 1.023 20.069 19.000 0.077 0.000 1.266 69 A HN 0.312 nan 8.150 nan 0.000 0.403 70 K N 2.552 123.042 120.400 0.150 0.000 2.336 70 K HA 0.303 4.623 4.320 -0.000 0.000 0.290 70 K C -1.506 175.164 176.600 0.117 0.000 1.067 70 K CA 0.223 56.618 56.287 0.180 0.000 0.962 70 K CB 0.004 32.609 32.500 0.175 0.000 1.008 70 K HN 0.608 nan 8.250 nan 0.000 0.467 71 Y N 5.039 125.396 120.300 0.095 0.000 2.335 71 Y HA 0.265 4.815 4.550 -0.000 0.000 0.339 71 Y C -1.792 174.154 175.900 0.077 0.000 0.987 71 Y CA -2.091 56.048 58.100 0.066 0.000 1.140 71 Y CB 1.130 39.616 38.460 0.042 0.000 1.173 71 Y HN 0.634 nan 8.280 nan 0.000 0.486 72 P HA 0.097 nan 4.420 nan 0.000 0.272 72 P C 0.234 177.612 177.300 0.129 0.000 1.240 72 P CA -0.208 62.963 63.100 0.119 0.000 0.791 72 P CB 0.816 32.564 31.700 0.080 0.000 0.978 73 E N 0.715 120.972 120.200 0.095 0.000 2.265 73 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 73 E C 0.954 177.591 176.600 0.063 0.000 0.996 73 E CA 0.804 57.250 56.400 0.076 0.000 0.832 73 E CB -0.272 29.459 29.700 0.053 0.000 0.756 73 E HN 0.462 nan 8.360 nan 0.000 0.491 74 N N 0.836 119.574 118.700 0.062 0.000 2.314 74 N HA 0.011 4.751 4.740 -0.000 0.000 0.200 74 N C -0.078 175.460 175.510 0.047 0.000 1.135 74 N CA 0.230 53.310 53.050 0.050 0.000 0.835 74 N CB 0.185 38.701 38.487 0.050 0.000 0.989 74 N HN 0.084 nan 8.380 nan 0.000 0.478 75 I N 0.984 121.589 120.570 0.059 0.000 2.478 75 I HA 0.178 4.348 4.170 -0.000 0.000 0.287 75 I C -0.072 176.067 176.117 0.037 0.000 1.042 75 I CA -1.504 59.815 61.300 0.033 0.000 1.067 75 I CB 2.506 40.516 38.000 0.016 0.000 1.233 75 I HN -0.165 nan 8.210 nan 0.000 0.431 76 V N 3.803 123.695 119.914 -0.038 0.000 2.655 76 V HA 0.166 4.286 4.120 -0.000 0.000 0.300 76 V C -0.065 175.892 176.094 -0.227 0.000 1.044 76 V CA 0.279 62.527 62.300 -0.087 0.000 1.095 76 V CB 1.253 33.035 31.823 -0.067 0.000 0.952 76 V HN 0.759 nan 8.190 nan 0.000 0.485 77 D N 4.248 124.451 120.400 -0.329 0.000 2.456 77 D HA 0.141 4.781 4.640 -0.000 0.000 0.219 77 D C 0.433 176.461 176.300 -0.454 0.000 1.126 77 D CA -0.251 53.349 54.000 -0.667 0.000 0.890 77 D CB 0.602 41.076 40.800 -0.544 0.000 1.025 77 D HN 0.800 nan 8.370 nan 0.000 0.511 78 Y N 3.821 123.708 120.300 -0.689 0.000 2.256 78 Y HA -0.246 4.304 4.550 -0.000 0.000 0.288 78 Y C 1.076 176.475 175.900 -0.836 0.000 1.155 78 Y CA 1.751 59.394 58.100 -0.762 0.000 1.203 78 Y CB -0.055 37.806 38.460 -0.999 0.000 0.980 78 Y HN 0.324 nan 8.280 nan 0.000 0.530 79 F N 0.040 119.786 119.950 -0.340 0.000 2.118 79 F HA -0.049 4.478 4.527 -0.000 0.000 0.293 79 F C 2.263 177.984 175.800 -0.132 0.000 1.102 79 F CA 1.414 59.181 58.000 -0.387 0.000 1.247 79 F CB -0.770 37.995 39.000 -0.392 0.000 1.017 79 F HN -0.233 nan 8.300 nan 0.000 0.475 80 K N 0.160 120.574 120.400 0.025 0.000 2.209 80 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 80 K C 1.977 178.626 176.600 0.082 0.000 1.048 80 K CA 1.111 57.445 56.287 0.080 0.000 0.940 80 K CB -0.301 32.177 32.500 -0.037 0.000 0.729 80 K HN 0.418 nan 8.250 nan 0.000 0.451 81 Q N 0.203 119.956 119.800 -0.077 0.000 2.172 81 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 81 Q C 2.157 178.077 176.000 -0.133 0.000 0.964 81 Q CA 1.573 57.309 55.803 -0.113 0.000 0.855 81 Q CB 0.021 28.631 28.738 -0.214 0.000 0.918 81 Q HN 0.336 nan 8.270 nan 0.000 0.444 82 S N -0.323 115.238 115.700 -0.231 0.000 2.469 82 S HA -0.078 4.392 4.470 -0.000 0.000 0.238 82 S C 0.476 174.886 174.600 -0.316 0.000 0.998 82 S CA 0.244 58.244 58.200 -0.334 0.000 0.957 82 S CB -0.209 62.713 63.200 -0.463 0.000 0.764 82 S HN 0.092 nan 8.310 nan 0.000 0.514 83 F N 2.433 122.396 119.950 0.021 0.000 2.370 83 F HA 0.420 4.947 4.527 -0.000 0.000 0.319 83 F C -0.870 174.942 175.800 0.020 0.000 1.129 83 F CA -2.241 55.794 58.000 0.059 0.000 1.109 83 F CB 0.548 39.614 39.000 0.109 0.000 1.262 83 F HN -0.118 nan 8.300 nan 0.000 0.534 84 P HA -0.119 nan 4.420 nan 0.000 0.223 84 P C 0.704 178.103 177.300 0.165 0.000 1.151 84 P CA 1.236 64.493 63.100 0.262 0.000 0.787 84 P CB 0.255 32.038 31.700 0.139 0.000 0.788 85 E N 0.344 120.549 120.200 0.009 0.000 2.085 85 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 85 E C 1.457 177.953 176.600 -0.173 0.000 0.994 85 E CA 1.544 57.907 56.400 -0.062 0.000 0.801 85 E CB -0.877 28.773 29.700 -0.083 0.000 0.743 85 E HN 0.396 nan 8.360 nan 0.000 0.453 86 G N -1.034 107.453 108.800 -0.521 0.000 2.627 86 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.214 86 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.214 86 G C -0.836 173.850 174.900 -0.357 0.000 1.331 86 G CA -0.375 44.184 45.100 -0.901 0.000 0.891 86 G HN 0.400 nan 8.290 nan 0.000 0.539 87 Y N -2.049 118.060 120.300 -0.320 0.000 2.725 87 Y HA 0.857 5.406 4.550 -0.000 0.000 0.333 87 Y C -0.102 175.828 175.900 0.050 0.000 1.242 87 Y CA -0.413 57.638 58.100 -0.082 0.000 1.059 87 Y CB 0.948 39.414 38.460 0.011 0.000 1.306 87 Y HN 1.956 nan 8.280 nan 0.000 0.454 88 S N 1.009 116.763 115.700 0.089 0.000 2.595 88 S HA 0.836 5.306 4.470 -0.000 0.000 0.281 88 S C -1.569 173.191 174.600 0.268 0.000 1.117 88 S CA -0.622 57.544 58.200 -0.056 0.000 0.873 88 S CB 2.098 65.256 63.200 -0.070 0.000 1.108 88 S HN 1.466 nan 8.310 nan 0.000 0.477 89 W N 0.242 121.565 121.300 0.038 0.000 3.033 89 W HA 0.776 5.436 4.660 -0.000 0.000 0.336 89 W C -1.590 174.877 176.519 -0.087 0.000 1.173 89 W CA -0.802 56.560 57.345 0.029 0.000 1.185 89 W CB 0.868 30.390 29.460 0.103 0.000 1.425 89 W HN 0.742 nan 8.180 nan 0.000 0.536 90 E N 1.960 122.347 120.200 0.312 0.000 2.266 90 E HA 0.617 4.967 4.350 -0.000 0.000 0.268 90 E C -1.149 175.548 176.600 0.163 0.000 0.879 90 E CA -1.079 55.419 56.400 0.163 0.000 0.762 90 E CB 3.469 33.179 29.700 0.017 0.000 1.199 90 E HN 0.394 nan 8.360 nan 0.000 0.422 91 R N 1.117 121.686 120.500 0.115 0.000 2.604 91 R HA 0.405 4.745 4.340 -0.000 0.000 0.270 91 R C -1.666 174.548 176.300 -0.143 0.000 1.052 91 R CA -0.516 55.545 56.100 -0.065 0.000 0.902 91 R CB 1.700 31.909 30.300 -0.151 0.000 1.233 91 R HN 0.680 nan 8.270 nan 0.000 0.455 92 S N 3.815 119.403 115.700 -0.187 0.000 2.473 92 S HA 0.569 5.039 4.470 -0.000 0.000 0.307 92 S C -0.381 174.077 174.600 -0.237 0.000 1.094 92 S CA -0.919 57.172 58.200 -0.182 0.000 1.070 92 S CB 1.474 64.602 63.200 -0.120 0.000 1.019 92 S HN 0.565 nan 8.310 nan 0.000 0.480 93 M N 3.403 122.855 119.600 -0.246 0.000 2.043 93 M HA 0.348 4.828 4.480 -0.000 0.000 0.322 93 M C -0.345 175.878 176.300 -0.128 0.000 0.962 93 M CA -0.163 54.976 55.300 -0.268 0.000 0.927 93 M CB 1.158 33.514 32.600 -0.406 0.000 1.466 93 M HN 0.826 nan 8.290 nan 0.000 0.412 94 N N 2.504 121.130 118.700 -0.123 0.000 2.500 94 N HA 0.292 5.032 4.740 -0.000 0.000 0.236 94 N C -1.516 173.922 175.510 -0.120 0.000 1.022 94 N CA -0.393 52.615 53.050 -0.070 0.000 0.935 94 N CB 0.737 39.195 38.487 -0.048 0.000 1.147 94 N HN 0.433 nan 8.380 nan 0.000 0.512 95 Y N 1.224 121.522 120.300 -0.003 0.000 2.304 95 Y HA 0.030 4.580 4.550 -0.000 0.000 0.327 95 Y C 1.832 177.702 175.900 -0.050 0.000 1.209 95 Y CA -0.338 57.725 58.100 -0.062 0.000 1.299 95 Y CB 0.876 39.349 38.460 0.022 0.000 1.249 95 Y HN 0.583 nan 8.280 nan 0.000 0.519 96 E N -0.053 120.179 120.200 0.053 0.000 2.209 96 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 96 E C 0.397 177.095 176.600 0.163 0.000 0.993 96 E CA 1.640 58.098 56.400 0.096 0.000 0.819 96 E CB -0.198 29.556 29.700 0.089 0.000 0.745 96 E HN 0.768 nan 8.360 nan 0.000 0.477 97 D N -0.520 120.045 120.400 0.275 0.000 2.325 97 D HA 0.113 4.753 4.640 -0.000 0.000 0.225 97 D C 1.284 177.653 176.300 0.114 0.000 1.096 97 D CA 0.436 54.566 54.000 0.216 0.000 0.844 97 D CB 0.520 41.489 40.800 0.282 0.000 0.925 97 D HN 0.369 nan 8.370 nan 0.000 0.513 98 G N -0.670 108.175 108.800 0.075 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 0.700 175.518 174.900 -0.135 0.000 0.991 98 G CA -0.130 44.962 45.100 -0.014 0.000 0.629 98 G HN 0.771 nan 8.290 nan 0.000 0.517 99 G N 0.611 109.262 108.800 -0.249 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 -0.070 174.545 174.900 -0.475 0.000 1.288 99 G CA 0.175 44.720 45.100 -0.926 0.000 0.887 99 G HN 0.559 nan 8.290 nan 0.000 0.524 100 I N 1.124 121.430 120.570 -0.439 0.000 2.498 100 I HA 0.322 4.492 4.170 -0.000 0.000 0.290 100 I C -0.493 175.584 176.117 -0.067 0.000 1.032 100 I CA -0.867 60.362 61.300 -0.118 0.000 1.073 100 I CB 1.394 39.328 38.000 -0.111 0.000 1.251 100 I HN 0.280 nan 8.210 nan 0.000 0.426 101 C N 4.834 124.142 119.300 0.015 0.000 2.369 101 C HA 0.511 4.971 4.460 -0.000 0.000 0.322 101 C C 0.132 174.940 174.990 -0.304 0.000 1.258 101 C CA -0.692 58.230 59.018 -0.159 0.000 1.487 101 C CB 0.962 28.648 27.740 -0.090 0.000 2.165 101 C HN 0.646 nan 8.230 nan 0.000 0.483 102 N N 1.741 120.218 118.700 -0.371 0.000 2.399 102 N HA 0.804 5.544 4.740 -0.000 0.000 0.295 102 N C -0.543 174.740 175.510 -0.378 0.000 1.048 102 N CA 0.030 52.904 53.050 -0.293 0.000 0.886 102 N CB 1.912 40.282 38.487 -0.195 0.000 1.185 102 N HN 0.911 nan 8.380 nan 0.000 0.487 103 A N 0.544 123.224 122.820 -0.233 0.000 2.539 103 A HA 0.830 5.150 4.320 -0.000 0.000 0.296 103 A C -0.598 176.906 177.584 -0.135 0.000 1.073 103 A CA -0.633 51.307 52.037 -0.163 0.000 0.700 103 A CB 1.199 20.189 19.000 -0.018 0.000 1.296 103 A HN 0.602 nan 8.150 nan 0.000 0.405 104 T N -1.059 113.302 114.554 -0.321 0.000 2.903 104 T HA 0.689 5.039 4.350 -0.000 0.000 0.299 104 T C -0.959 173.244 174.700 -0.828 0.000 1.093 104 T CA -0.727 61.065 62.100 -0.514 0.000 1.002 104 T CB 1.647 70.341 68.868 -0.290 0.000 1.127 104 T HN 0.765 nan 8.240 nan 0.000 0.488 105 N N 0.999 118.989 118.700 -1.182 0.000 2.500 105 N HA 0.277 5.017 4.740 -0.000 0.000 0.291 105 N C -2.091 172.991 175.510 -0.714 0.000 1.092 105 N CA -0.429 51.993 53.050 -1.047 0.000 0.890 105 N CB 1.670 39.220 38.487 -1.562 0.000 1.466 105 N HN 0.724 nan 8.380 nan 0.000 0.507 106 D N 4.274 124.446 120.400 -0.379 0.000 2.359 106 D HA 0.334 4.974 4.640 -0.000 0.000 0.230 106 D C -0.499 175.711 176.300 -0.149 0.000 1.118 106 D CA -0.196 53.663 54.000 -0.236 0.000 0.844 106 D CB 0.694 41.414 40.800 -0.134 0.000 1.059 106 D HN 0.412 nan 8.370 nan 0.000 0.493 107 I N 3.596 124.049 120.570 -0.195 0.000 2.321 107 I HA 0.302 4.471 4.170 -0.000 0.000 0.291 107 I C 0.751 176.947 176.117 0.133 0.000 0.998 107 I CA -0.487 60.816 61.300 0.004 0.000 1.227 107 I CB 1.537 39.461 38.000 -0.127 0.000 1.368 107 I HN 0.345 nan 8.210 nan 0.000 0.466 108 T N 3.667 118.385 114.554 0.272 0.000 2.883 108 T HA 0.774 5.124 4.350 -0.000 0.000 0.284 108 T C -0.851 174.094 174.700 0.408 0.000 1.041 108 T CA -0.883 61.379 62.100 0.271 0.000 1.007 108 T CB 2.198 71.153 68.868 0.145 0.000 1.220 108 T HN 0.301 nan 8.240 nan 0.000 0.552 109 L N 1.051 122.457 121.223 0.305 0.000 2.438 109 L HA 0.718 5.058 4.340 -0.000 0.000 0.270 109 L C -1.894 175.012 176.870 0.061 0.000 0.972 109 L CA -0.345 54.597 54.840 0.171 0.000 0.831 109 L CB 2.009 44.194 42.059 0.210 0.000 1.273 109 L HN 0.879 nan 8.230 nan 0.000 0.405 110 D N 4.037 124.430 120.400 -0.011 0.000 2.420 110 D HA 0.613 5.253 4.640 -0.000 0.000 0.255 110 D C 0.643 176.910 176.300 -0.056 0.000 1.185 110 D CA 0.940 54.931 54.000 -0.015 0.000 0.904 110 D CB 1.005 41.805 40.800 0.000 0.000 1.102 110 D HN 0.942 nan 8.370 nan 0.000 0.534 111 G N 4.496 113.264 108.800 -0.054 0.000 2.557 111 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.292 111 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.292 111 G C 0.552 175.378 174.900 -0.125 0.000 1.162 111 G CA 0.517 45.578 45.100 -0.066 0.000 0.964 111 G HN 0.615 nan 8.290 nan 0.000 0.541 112 D N 0.188 120.512 120.400 -0.128 0.000 2.402 112 D HA 0.329 4.968 4.640 -0.000 0.000 0.216 112 D C 0.495 176.655 176.300 -0.232 0.000 1.128 112 D CA 0.590 54.484 54.000 -0.175 0.000 0.833 112 D CB -0.255 40.493 40.800 -0.088 0.000 0.971 112 D HN 0.707 nan 8.370 nan 0.000 0.503 113 C N 1.255 120.420 119.300 -0.224 0.000 2.369 113 C HA 0.554 5.014 4.460 -0.000 0.000 0.322 113 C C -0.761 174.114 174.990 -0.192 0.000 1.258 113 C CA -0.729 58.186 59.018 -0.171 0.000 1.487 113 C CB -0.661 27.039 27.740 -0.067 0.000 2.165 113 C HN 0.212 nan 8.230 nan 0.000 0.483 114 Y N 5.094 125.401 120.300 0.011 0.000 2.309 114 Y HA 0.565 5.115 4.550 -0.000 0.000 0.327 114 Y C 0.429 176.322 175.900 -0.012 0.000 1.172 114 Y CA -0.288 57.855 58.100 0.072 0.000 1.280 114 Y CB 0.626 39.213 38.460 0.211 0.000 1.234 114 Y HN 0.464 nan 8.280 nan 0.000 0.512 115 I N 3.726 124.451 120.570 0.258 0.000 2.406 115 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 115 I C -1.179 175.146 176.117 0.346 0.000 0.999 115 I CA -0.918 60.471 61.300 0.149 0.000 1.124 115 I CB 0.640 38.709 38.000 0.114 0.000 1.289 115 I HN 0.315 nan 8.210 nan 0.000 0.441 116 Y N 3.999 124.371 120.300 0.120 0.000 2.341 116 Y HA 0.491 5.041 4.550 -0.000 0.000 0.337 116 Y C 0.323 176.242 175.900 0.031 0.000 1.014 116 Y CA -1.640 56.501 58.100 0.069 0.000 1.111 116 Y CB 1.197 39.724 38.460 0.112 0.000 1.194 116 Y HN 0.515 nan 8.280 nan 0.000 0.462 117 E N 4.449 124.723 120.200 0.124 0.000 2.101 117 E HA 0.496 4.846 4.350 -0.000 0.000 0.260 117 E C -1.355 175.221 176.600 -0.040 0.000 0.897 117 E CA -0.207 56.217 56.400 0.039 0.000 0.744 117 E CB 0.460 30.160 29.700 -0.001 0.000 1.140 117 E HN 0.639 nan 8.360 nan 0.000 0.419 118 I N 3.313 123.881 120.570 -0.004 0.000 2.493 118 I HA 0.458 4.628 4.170 -0.000 0.000 0.298 118 I C -0.142 175.936 176.117 -0.064 0.000 0.998 118 I CA -0.979 60.276 61.300 -0.075 0.000 1.137 118 I CB 1.699 39.699 38.000 -0.000 0.000 1.310 118 I HN 0.316 nan 8.210 nan 0.000 0.445 119 R N 5.236 125.672 120.500 -0.107 0.000 2.561 119 R HA 0.588 4.928 4.340 -0.000 0.000 0.297 119 R C -2.025 174.266 176.300 -0.016 0.000 0.969 119 R CA -0.532 55.523 56.100 -0.075 0.000 0.879 119 R CB 1.220 31.457 30.300 -0.105 0.000 1.178 119 R HN 0.473 nan 8.270 nan 0.000 0.445 120 F N 2.487 122.347 119.950 -0.149 0.000 2.557 120 F HA 0.478 5.005 4.527 -0.000 0.000 0.316 120 F C -1.537 174.222 175.800 -0.069 0.000 1.141 120 F CA -0.667 57.281 58.000 -0.088 0.000 0.922 120 F CB 2.071 41.053 39.000 -0.031 0.000 1.194 120 F HN 0.664 nan 8.300 nan 0.000 0.443 121 D N 3.641 123.851 120.400 -0.317 0.000 2.736 121 D HA 0.552 5.192 4.640 -0.000 0.000 0.243 121 D C -0.586 175.598 176.300 -0.194 0.000 1.304 121 D CA -0.355 53.574 54.000 -0.119 0.000 0.934 121 D CB 1.986 42.728 40.800 -0.097 0.000 1.382 121 D HN 0.764 nan 8.370 nan 0.000 0.571 122 G N 0.641 109.472 108.800 0.051 0.000 2.452 122 G HA2 0.676 4.636 3.960 -0.000 0.000 0.324 122 G HA3 0.676 4.636 3.960 -0.000 0.000 0.324 122 G C -0.508 174.486 174.900 0.156 0.000 1.214 122 G CA -0.781 44.416 45.100 0.161 0.000 0.947 122 G HN 0.482 nan 8.290 nan 0.000 0.478 123 V N -0.626 119.301 119.914 0.020 0.000 3.159 123 V HA 0.653 4.773 4.120 -0.000 0.000 0.308 123 V C 0.388 176.367 176.094 -0.192 0.000 1.190 123 V CA -1.136 61.151 62.300 -0.021 0.000 1.037 123 V CB 1.323 33.125 31.823 -0.035 0.000 1.060 123 V HN 0.976 nan 8.190 nan 0.000 0.437 124 N N -0.635 118.008 118.700 -0.095 0.000 2.741 124 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 124 N C -1.018 174.390 175.510 -0.170 0.000 1.115 124 N CA 0.688 53.666 53.050 -0.120 0.000 0.724 124 N CB -1.139 37.267 38.487 -0.134 0.000 1.090 124 N HN 0.628 nan 8.380 nan 0.000 0.558 125 F N 1.143 121.097 119.950 0.006 0.000 2.445 125 F HA 0.293 4.820 4.527 -0.000 0.000 0.359 125 F C -1.583 174.214 175.800 -0.006 0.000 1.101 125 F CA -1.926 56.070 58.000 -0.007 0.000 1.177 125 F CB 0.474 39.447 39.000 -0.045 0.000 1.110 125 F HN -0.149 nan 8.300 nan 0.000 0.522 126 P HA 0.040 nan 4.420 nan 0.000 0.265 126 P C 0.173 177.516 177.300 0.071 0.000 1.193 126 P CA 0.146 63.297 63.100 0.086 0.000 0.765 126 P CB 0.948 32.685 31.700 0.063 0.000 0.823 127 A N 3.839 126.687 122.820 0.047 0.000 1.978 127 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 127 A C 1.526 179.111 177.584 0.001 0.000 1.170 127 A CA 1.912 53.965 52.037 0.026 0.000 0.636 127 A CB -1.015 17.998 19.000 0.021 0.000 0.810 127 A HN 0.704 nan 8.150 nan 0.000 0.448 128 N N -0.013 118.686 118.700 -0.002 0.000 2.270 128 N HA 0.176 4.916 4.740 -0.000 0.000 0.198 128 N C 0.704 176.189 175.510 -0.042 0.000 1.117 128 N CA 0.566 53.604 53.050 -0.020 0.000 0.845 128 N CB -0.704 37.775 38.487 -0.013 0.000 0.980 128 N HN 0.263 nan 8.380 nan 0.000 0.486 129 G N 1.286 110.062 108.800 -0.040 0.000 2.599 129 G HA2 0.252 4.212 3.960 -0.000 0.000 0.264 129 G HA3 0.252 4.212 3.960 -0.000 0.000 0.264 129 G C -1.295 173.497 174.900 -0.179 0.000 1.200 129 G CA -1.120 43.924 45.100 -0.093 0.000 0.896 129 G HN 0.008 nan 8.290 nan 0.000 0.536 130 P HA -0.093 nan 4.420 nan 0.000 0.220 130 P C 1.773 178.877 177.300 -0.327 0.000 1.148 130 P CA 0.616 63.495 63.100 -0.367 0.000 0.803 130 P CB 0.221 31.572 31.700 -0.582 0.000 0.782 131 V N -0.019 119.689 119.914 -0.343 0.000 2.302 131 V HA -0.152 3.968 4.120 -0.000 0.000 0.243 131 V C 2.634 178.580 176.094 -0.246 0.000 1.036 131 V CA 1.619 63.711 62.300 -0.347 0.000 1.020 131 V CB -1.020 30.418 31.823 -0.642 0.000 0.657 131 V HN 0.007 nan 8.190 nan 0.000 0.453 132 M N -0.498 118.995 119.600 -0.178 0.000 2.394 132 M HA -0.026 4.454 4.480 -0.000 0.000 0.264 132 M C 1.829 178.071 176.300 -0.097 0.000 1.073 132 M CA 1.194 56.435 55.300 -0.098 0.000 1.111 132 M CB -0.938 31.641 32.600 -0.035 0.000 1.401 132 M HN 0.331 nan 8.290 nan 0.000 0.448 133 Q N 0.561 120.292 119.800 -0.115 0.000 2.360 133 Q HA 0.107 4.447 4.340 -0.000 0.000 0.202 133 Q C -0.097 175.834 176.000 -0.114 0.000 0.915 133 Q CA 0.027 55.770 55.803 -0.101 0.000 0.943 133 Q CB 0.215 28.897 28.738 -0.094 0.000 1.064 133 Q HN 0.461 nan 8.270 nan 0.000 0.511 134 K N 1.046 121.358 120.400 -0.146 0.000 3.257 134 K HA -0.182 4.138 4.320 -0.000 0.000 0.270 134 K C 0.317 176.839 176.600 -0.130 0.000 0.984 134 K CA 0.175 56.368 56.287 -0.156 0.000 0.739 134 K CB -0.507 31.908 32.500 -0.142 0.000 1.351 134 K HN 0.073 nan 8.250 nan 0.000 0.463 135 R N -0.380 120.030 120.500 -0.149 0.000 2.362 135 R HA 0.011 4.351 4.340 -0.000 0.000 0.227 135 R C 0.821 177.042 176.300 -0.131 0.000 0.905 135 R CA 0.635 56.658 56.100 -0.129 0.000 1.067 135 R CB 0.205 30.420 30.300 -0.141 0.000 1.078 135 R HN 0.524 nan 8.270 nan 0.000 0.516 136 T N -2.413 112.050 114.554 -0.151 0.000 2.897 136 T HA 0.305 4.655 4.350 -0.000 0.000 0.294 136 T C 1.374 176.009 174.700 -0.109 0.000 1.004 136 T CA -0.575 61.437 62.100 -0.147 0.000 1.106 136 T CB 1.925 70.676 68.868 -0.195 0.000 0.949 136 T HN -0.215 nan 8.240 nan 0.000 0.520 137 V N 2.357 122.218 119.914 -0.089 0.000 2.627 137 V HA 0.321 4.441 4.120 -0.000 0.000 0.239 137 V C 0.729 176.817 176.094 -0.009 0.000 1.077 137 V CA 1.225 63.505 62.300 -0.034 0.000 1.103 137 V CB -0.586 31.221 31.823 -0.025 0.000 0.802 137 V HN 1.169 nan 8.190 nan 0.000 0.482 138 K N -1.944 118.439 120.400 -0.027 0.000 2.711 138 K HA 0.211 4.531 4.320 -0.000 0.000 0.294 138 K C -2.141 174.478 176.600 0.032 0.000 1.037 138 K CA -0.859 55.450 56.287 0.037 0.000 0.858 138 K CB 0.595 33.184 32.500 0.149 0.000 1.521 138 K HN 0.018 nan 8.250 nan 0.000 0.386 139 W N 1.673 123.082 121.300 0.183 0.000 2.316 139 W HA 0.275 4.935 4.660 -0.000 0.000 0.321 139 W C 0.398 177.011 176.519 0.156 0.000 1.203 139 W CA -0.259 57.185 57.345 0.165 0.000 1.214 139 W CB 1.004 30.556 29.460 0.154 0.000 1.169 139 W HN 0.323 nan 8.180 nan 0.000 0.561 140 E N 2.671 123.103 120.200 0.386 0.000 2.349 140 E HA 0.228 4.578 4.350 -0.000 0.000 0.262 140 E C -2.006 174.658 176.600 0.107 0.000 1.088 140 E CA -1.672 54.847 56.400 0.198 0.000 0.899 140 E CB -0.050 29.730 29.700 0.133 0.000 1.044 140 E HN 0.012 nan 8.360 nan 0.000 0.420 141 P HA 0.008 nan 4.420 nan 0.000 0.270 141 P C -0.579 176.693 177.300 -0.046 0.000 1.223 141 P CA 0.167 63.177 63.100 -0.150 0.000 0.785 141 P CB 0.631 32.115 31.700 -0.361 0.000 0.923 142 S N -0.799 114.899 115.700 -0.003 0.000 2.685 142 S HA 0.714 5.184 4.470 -0.000 0.000 0.282 142 S C -1.141 173.491 174.600 0.052 0.000 1.159 142 S CA -0.626 57.565 58.200 -0.015 0.000 0.833 142 S CB 1.272 64.412 63.200 -0.101 0.000 1.151 142 S HN 0.229 nan 8.310 nan 0.000 0.485 143 T N 1.365 115.945 114.554 0.044 0.000 2.864 143 T HA 0.438 4.788 4.350 -0.000 0.000 0.299 143 T C -0.950 173.815 174.700 0.109 0.000 1.011 143 T CA -0.420 61.740 62.100 0.101 0.000 0.975 143 T CB 1.106 70.023 68.868 0.081 0.000 0.962 143 T HN 0.705 nan 8.240 nan 0.000 0.448 144 E N 2.655 122.943 120.200 0.146 0.000 2.283 144 E HA 0.322 4.672 4.350 -0.000 0.000 0.278 144 E C -0.741 175.879 176.600 0.034 0.000 1.027 144 E CA -0.767 55.686 56.400 0.089 0.000 0.843 144 E CB 0.556 30.352 29.700 0.160 0.000 1.062 144 E HN 0.158 nan 8.360 nan 0.000 0.401 145 K N 3.727 124.124 120.400 -0.004 0.000 2.263 145 K HA 0.338 4.658 4.320 -0.000 0.000 0.272 145 K C -1.151 175.273 176.600 -0.293 0.000 1.033 145 K CA -0.342 55.840 56.287 -0.176 0.000 0.884 145 K CB 0.917 33.428 32.500 0.018 0.000 1.107 145 K HN 0.339 nan 8.250 nan 0.000 0.460 146 L N 4.976 125.792 121.223 -0.678 0.000 2.322 146 L HA 0.558 4.898 4.340 -0.000 0.000 0.281 146 L C -0.930 175.569 176.870 -0.619 0.000 1.014 146 L CA -0.831 53.645 54.840 -0.607 0.000 0.815 146 L CB 0.612 42.227 42.059 -0.742 0.000 1.247 146 L HN 0.546 nan 8.230 nan 0.000 0.421 147 Y N 0.721 120.767 120.300 -0.424 0.000 2.544 147 Y HA 0.767 5.317 4.550 -0.000 0.000 0.342 147 Y C -0.891 174.932 175.900 -0.128 0.000 1.062 147 Y CA -1.674 56.288 58.100 -0.230 0.000 1.023 147 Y CB 0.725 39.160 38.460 -0.041 0.000 1.308 147 Y HN 0.164 nan 8.280 nan 0.000 0.457 148 V N 3.840 123.747 119.914 -0.011 0.000 2.649 148 V HA 0.541 4.661 4.120 -0.000 0.000 0.292 148 V C -0.080 176.019 176.094 0.008 0.000 1.055 148 V CA -0.293 61.960 62.300 -0.078 0.000 1.023 148 V CB 1.159 32.961 31.823 -0.034 0.000 0.992 148 V HN 0.851 nan 8.190 nan 0.000 0.480 149 R N 2.806 123.271 120.500 -0.057 0.000 2.535 149 R HA 0.326 4.665 4.340 -0.000 0.000 0.274 149 R C -1.072 175.216 176.300 -0.020 0.000 1.090 149 R CA -0.511 55.591 56.100 0.003 0.000 0.930 149 R CB 1.222 31.542 30.300 0.034 0.000 1.223 149 R HN 0.749 nan 8.270 nan 0.000 0.441 150 D N 3.186 123.588 120.400 0.003 0.000 2.751 150 D HA -0.183 4.457 4.640 -0.000 0.000 0.233 150 D C 0.778 177.078 176.300 -0.000 0.000 1.149 150 D CA 2.133 56.134 54.000 0.002 0.000 0.682 150 D CB -1.090 39.710 40.800 -0.001 0.000 1.068 150 D HN 1.069 nan 8.370 nan 0.000 0.429 151 G N -2.392 106.408 108.800 0.000 0.000 2.184 151 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 151 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 151 G C 0.531 175.442 174.900 0.018 0.000 0.975 151 G CA 1.357 46.463 45.100 0.011 0.000 0.642 151 G HN 1.290 nan 8.290 nan 0.000 0.536 152 V N -2.817 117.082 119.914 -0.024 0.000 3.182 152 V HA 0.935 5.055 4.120 -0.000 0.000 0.311 152 V C 0.117 176.068 176.094 -0.237 0.000 1.221 152 V CA -1.303 60.963 62.300 -0.056 0.000 1.060 152 V CB 1.935 33.758 31.823 0.000 0.000 1.164 152 V HN 0.763 nan 8.190 nan 0.000 0.466 153 L N 1.720 122.697 121.223 -0.410 0.000 2.307 153 L HA 0.686 5.026 4.340 -0.000 0.000 0.284 153 L C -0.241 176.473 176.870 -0.261 0.000 1.023 153 L CA -0.188 54.367 54.840 -0.475 0.000 0.810 153 L CB 1.225 42.742 42.059 -0.903 0.000 1.231 153 L HN 0.721 nan 8.230 nan 0.000 0.423 154 K N 3.328 123.457 120.400 -0.453 0.000 2.156 154 K HA 0.819 5.139 4.320 -0.000 0.000 0.250 154 K C -0.444 175.891 176.600 -0.442 0.000 0.955 154 K CA -0.641 55.311 56.287 -0.557 0.000 0.855 154 K CB 1.937 33.809 32.500 -1.048 0.000 1.101 154 K HN 0.797 nan 8.250 nan 0.000 0.434 155 G N 1.893 110.552 108.800 -0.235 0.000 2.739 155 G HA2 0.420 4.380 3.960 -0.000 0.000 0.291 155 G HA3 0.420 4.380 3.960 -0.000 0.000 0.291 155 G C -1.373 173.505 174.900 -0.037 0.000 1.478 155 G CA -0.459 44.617 45.100 -0.040 0.000 1.062 155 G HN 0.327 nan 8.290 nan 0.000 0.532 156 D N 0.433 120.860 120.400 0.045 0.000 2.481 156 D HA 0.632 5.272 4.640 -0.000 0.000 0.244 156 D C -0.790 175.527 176.300 0.029 0.000 1.057 156 D CA -0.367 53.673 54.000 0.067 0.000 0.848 156 D CB 2.788 43.676 40.800 0.146 0.000 1.388 156 D HN 0.384 nan 8.370 nan 0.000 0.475 157 V N 1.820 121.724 119.914 -0.017 0.000 2.891 157 V HA 0.358 4.478 4.120 -0.000 0.000 0.304 157 V C -1.390 174.583 176.094 -0.202 0.000 1.171 157 V CA -0.759 61.470 62.300 -0.117 0.000 0.943 157 V CB 2.029 33.726 31.823 -0.209 0.000 1.037 157 V HN 0.489 nan 8.190 nan 0.000 0.427 158 N N 7.180 125.785 118.700 -0.157 0.000 2.415 158 N HA 0.456 5.196 4.740 -0.000 0.000 0.246 158 N C -0.429 174.946 175.510 -0.225 0.000 1.078 158 N CA -0.398 52.560 53.050 -0.153 0.000 0.942 158 N CB 0.611 39.050 38.487 -0.081 0.000 1.140 158 N HN 0.546 nan 8.380 nan 0.000 0.501 159 M N 1.784 121.194 119.600 -0.316 0.000 2.598 159 M HA 0.649 5.129 4.480 -0.000 0.000 0.317 159 M C -0.339 176.000 176.300 0.065 0.000 1.201 159 M CA -0.826 54.310 55.300 -0.272 0.000 0.971 159 M CB 1.605 33.719 32.600 -0.810 0.000 1.657 159 M HN 0.420 nan 8.290 nan 0.000 0.470 160 A N 2.527 125.518 122.820 0.285 0.000 2.459 160 A HA 0.758 5.078 4.320 -0.000 0.000 0.296 160 A C -1.521 176.279 177.584 0.360 0.000 1.039 160 A CA -0.651 51.558 52.037 0.287 0.000 0.698 160 A CB 1.306 20.385 19.000 0.132 0.000 1.261 160 A HN 0.793 nan 8.150 nan 0.000 0.405 161 L N 1.964 123.297 121.223 0.183 0.000 2.272 161 L HA 0.471 4.811 4.340 -0.000 0.000 0.289 161 L C 0.879 177.796 176.870 0.078 0.000 1.032 161 L CA -0.462 54.358 54.840 -0.033 0.000 0.810 161 L CB 1.862 43.783 42.059 -0.230 0.000 1.205 161 L HN 0.752 nan 8.230 nan 0.000 0.422 162 S N 4.134 119.837 115.700 0.006 0.000 2.549 162 S HA 0.438 4.908 4.470 -0.000 0.000 0.279 162 S C -0.240 174.248 174.600 -0.186 0.000 1.321 162 S CA -0.486 57.561 58.200 -0.256 0.000 1.054 162 S CB 0.237 63.358 63.200 -0.132 0.000 0.899 162 S HN 0.391 nan 8.310 nan 0.000 0.497 163 L N 3.846 124.933 121.223 -0.226 0.000 2.334 163 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 163 L C 1.433 178.236 176.870 -0.111 0.000 1.036 163 L CA -0.650 54.108 54.840 -0.137 0.000 0.807 163 L CB 1.120 43.114 42.059 -0.109 0.000 1.231 163 L HN 0.657 nan 8.230 nan 0.000 0.438 164 E N 1.981 122.130 120.200 -0.085 0.000 2.085 164 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 164 E C 1.801 178.370 176.600 -0.052 0.000 0.994 164 E CA 1.797 58.162 56.400 -0.059 0.000 0.801 164 E CB -0.071 29.598 29.700 -0.051 0.000 0.743 164 E HN 0.826 nan 8.360 nan 0.000 0.453 165 G N -1.385 107.382 108.800 -0.055 0.000 2.848 165 G HA2 0.340 4.300 3.960 -0.000 0.000 0.208 165 G HA3 0.340 4.300 3.960 -0.000 0.000 0.208 165 G C 0.428 175.305 174.900 -0.039 0.000 1.152 165 G CA 0.402 45.477 45.100 -0.041 0.000 0.789 165 G HN 0.592 nan 8.290 nan 0.000 0.531 166 G N -2.234 106.532 108.800 -0.057 0.000 2.539 166 G HA2 0.521 4.481 3.960 -0.000 0.000 0.686 166 G HA3 0.521 4.481 3.960 -0.000 0.000 0.686 166 G C 0.310 175.169 174.900 -0.068 0.000 1.258 166 G CA -0.004 45.062 45.100 -0.057 0.000 0.846 166 G HN 2.070 nan 8.290 nan 0.000 0.647 167 G N -0.129 108.629 108.800 -0.070 0.000 2.725 167 G HA2 0.362 4.322 3.960 -0.000 0.000 0.220 167 G HA3 0.362 4.322 3.960 -0.000 0.000 0.220 167 G C -0.453 174.337 174.900 -0.183 0.000 1.357 167 G CA 0.714 45.807 45.100 -0.012 0.000 0.866 167 G HN 2.068 nan 8.290 nan 0.000 0.548 168 H N -1.888 117.228 119.070 0.075 0.000 2.894 168 H HA 0.674 5.230 4.556 -0.000 0.000 0.368 168 H C -1.098 174.344 175.328 0.190 0.000 1.181 168 H CA -0.388 55.725 56.048 0.108 0.000 1.146 168 H CB 1.880 31.695 29.762 0.088 0.000 1.839 168 H HN 0.751 nan 8.280 nan 0.000 0.557 169 Y N 1.654 122.056 120.300 0.171 0.000 2.332 169 Y HA 0.406 4.956 4.550 -0.000 0.000 0.326 169 Y C -0.911 175.116 175.900 0.211 0.000 0.978 169 Y CA -1.013 57.181 58.100 0.157 0.000 1.205 169 Y CB 0.605 39.129 38.460 0.105 0.000 1.131 169 Y HN 0.471 nan 8.280 nan 0.000 0.462 170 R N 4.039 124.543 120.500 0.006 0.000 2.459 170 R HA 0.557 4.897 4.340 -0.000 0.000 0.281 170 R C -1.095 175.086 176.300 -0.198 0.000 1.050 170 R CA -0.350 55.717 56.100 -0.054 0.000 1.055 170 R CB 1.356 31.655 30.300 -0.000 0.000 1.045 170 R HN 0.780 nan 8.270 nan 0.000 0.495 171 C N 1.978 121.193 119.300 -0.142 0.000 2.782 171 C HA 0.346 4.806 4.460 -0.000 0.000 0.328 171 C C -1.528 173.382 174.990 -0.133 0.000 1.145 171 C CA -0.700 58.161 59.018 -0.262 0.000 1.358 171 C CB 1.514 28.974 27.740 -0.467 0.000 1.841 171 C HN 0.704 nan 8.230 nan 0.000 0.477 172 D N 4.371 124.727 120.400 -0.073 0.000 2.280 172 D HA 0.465 5.105 4.640 -0.000 0.000 0.236 172 D C -0.611 175.786 176.300 0.162 0.000 1.082 172 D CA 0.048 54.047 54.000 -0.001 0.000 0.834 172 D CB 0.808 41.597 40.800 -0.017 0.000 1.100 172 D HN 0.313 nan 8.370 nan 0.000 0.486 173 F N 1.538 121.378 119.950 -0.184 0.000 2.404 173 F HA 0.387 4.914 4.527 -0.000 0.000 0.339 173 F C 0.891 176.598 175.800 -0.155 0.000 1.105 173 F CA -0.765 57.115 58.000 -0.200 0.000 1.087 173 F CB 1.115 39.961 39.000 -0.256 0.000 1.143 173 F HN -0.076 nan 8.300 nan 0.000 0.491 174 K N 2.307 122.698 120.400 -0.014 0.000 2.656 174 K HA 0.421 4.741 4.320 -0.000 0.000 0.241 174 K C -1.037 175.468 176.600 -0.158 0.000 0.967 174 K CA -0.458 55.794 56.287 -0.059 0.000 0.946 174 K CB 1.870 34.344 32.500 -0.042 0.000 1.164 174 K HN 0.541 nan 8.250 nan 0.000 0.459 175 T N 1.077 115.489 114.554 -0.237 0.000 2.888 175 T HA 0.397 4.747 4.350 -0.000 0.000 0.284 175 T C -0.266 174.147 174.700 -0.478 0.000 1.017 175 T CA -0.534 61.313 62.100 -0.420 0.000 1.022 175 T CB 1.702 70.143 68.868 -0.712 0.000 1.013 175 T HN 0.257 nan 8.240 nan 0.000 0.465 176 T N 2.865 117.170 114.554 -0.415 0.000 2.809 176 T HA 0.480 4.830 4.350 -0.000 0.000 0.284 176 T C -1.210 173.362 174.700 -0.214 0.000 0.992 176 T CA -0.503 61.427 62.100 -0.283 0.000 0.957 176 T CB 0.257 69.053 68.868 -0.119 0.000 0.942 176 T HN 0.406 nan 8.240 nan 0.000 0.439 177 Y N 2.108 122.465 120.300 0.094 0.000 2.330 177 Y HA 0.517 5.067 4.550 -0.000 0.000 0.336 177 Y C 0.690 176.743 175.900 0.255 0.000 1.036 177 Y CA -0.992 57.284 58.100 0.292 0.000 1.125 177 Y CB 1.226 39.857 38.460 0.286 0.000 1.194 177 Y HN 0.337 nan 8.280 nan 0.000 0.469 178 K N 2.631 123.336 120.400 0.508 0.000 2.559 178 K HA 0.675 4.995 4.320 -0.000 0.000 0.249 178 K C -0.667 176.121 176.600 0.313 0.000 0.958 178 K CA -0.703 55.793 56.287 0.350 0.000 0.901 178 K CB 1.708 34.323 32.500 0.192 0.000 1.124 178 K HN 0.759 nan 8.250 nan 0.000 0.437 179 A N 2.470 125.403 122.820 0.190 0.000 2.445 179 A HA 0.075 4.395 4.320 -0.000 0.000 0.242 179 A C 0.473 178.032 177.584 -0.042 0.000 1.075 179 A CA 0.008 51.991 52.037 -0.089 0.000 0.777 179 A CB 0.239 18.923 19.000 -0.527 0.000 1.013 179 A HN 0.787 nan 8.150 nan 0.000 0.493 180 K N 0.302 120.660 120.400 -0.072 0.000 2.505 180 K HA 0.037 4.357 4.320 -0.000 0.000 0.192 180 K C 0.190 176.747 176.600 -0.071 0.000 1.025 180 K CA 0.787 57.039 56.287 -0.058 0.000 1.086 180 K CB -0.180 32.282 32.500 -0.064 0.000 0.840 180 K HN 0.763 nan 8.250 nan 0.000 0.514 181 K N -2.204 118.134 120.400 -0.102 0.000 2.578 181 K HA 0.268 4.588 4.320 -0.000 0.000 0.287 181 K C -0.924 175.608 176.600 -0.113 0.000 1.010 181 K CA -0.986 55.246 56.287 -0.091 0.000 0.889 181 K CB 1.268 33.714 32.500 -0.091 0.000 1.514 181 K HN -0.301 nan 8.250 nan 0.000 0.424 182 V N 2.025 121.889 119.914 -0.083 0.000 2.529 182 V HA 0.242 4.362 4.120 -0.000 0.000 0.292 182 V C 0.185 176.212 176.094 -0.113 0.000 1.028 182 V CA -0.099 62.154 62.300 -0.078 0.000 1.074 182 V CB 0.381 32.177 31.823 -0.046 0.000 0.958 182 V HN 0.579 nan 8.190 nan 0.000 0.481 183 V N 2.635 122.463 119.914 -0.143 0.000 3.130 183 V HA 0.595 4.715 4.120 -0.000 0.000 0.310 183 V C -0.484 175.551 176.094 -0.099 0.000 1.158 183 V CA -1.162 61.033 62.300 -0.176 0.000 1.029 183 V CB 1.975 33.580 31.823 -0.364 0.000 1.057 183 V HN 0.738 nan 8.190 nan 0.000 0.436 184 Q N 1.624 121.374 119.800 -0.083 0.000 2.332 184 Q HA 0.479 4.819 4.340 -0.000 0.000 0.263 184 Q C -0.890 175.115 176.000 0.008 0.000 0.979 184 Q CA -0.111 55.671 55.803 -0.034 0.000 0.885 184 Q CB 1.305 30.021 28.738 -0.037 0.000 1.218 184 Q HN 0.625 nan 8.270 nan 0.000 0.405 185 L N 5.104 126.346 121.223 0.032 0.000 2.326 185 L HA 0.433 4.773 4.340 -0.000 0.000 0.278 185 L C -1.836 175.044 176.870 0.017 0.000 1.092 185 L CA -1.919 52.951 54.840 0.051 0.000 0.810 185 L CB 0.551 42.630 42.059 0.032 0.000 1.153 185 L HN 0.451 nan 8.230 nan 0.000 0.439 186 P HA 0.250 nan 4.420 nan 0.000 0.281 186 P C -1.215 176.124 177.300 0.064 0.000 1.264 186 P CA -0.626 62.484 63.100 0.017 0.000 0.824 186 P CB 1.307 33.014 31.700 0.012 0.000 1.092 187 D N -0.561 119.891 120.400 0.087 0.000 2.423 187 D HA 0.120 4.760 4.640 -0.000 0.000 0.255 187 D C -0.177 176.237 176.300 0.191 0.000 1.174 187 D CA -0.125 53.947 54.000 0.121 0.000 1.008 187 D CB 0.127 40.987 40.800 0.101 0.000 1.101 187 D HN 0.327 nan 8.370 nan 0.000 0.516 188 Y N 1.907 122.224 120.300 0.029 0.000 2.805 188 Y HA -0.041 4.509 4.550 -0.000 0.000 0.331 188 Y C 0.761 176.576 175.900 -0.142 0.000 1.241 188 Y CA 0.934 58.990 58.100 -0.073 0.000 1.546 188 Y CB -0.075 38.317 38.460 -0.114 0.000 1.248 188 Y HN 0.328 nan 8.280 nan 0.000 0.559 189 H N 3.630 122.295 119.070 -0.674 0.000 2.928 189 H HA 0.501 5.057 4.556 -0.000 0.000 0.285 189 H C -1.945 172.722 175.328 -1.101 0.000 1.438 189 H CA -1.271 54.358 56.048 -0.698 0.000 1.176 189 H CB 0.864 30.468 29.762 -0.262 0.000 1.864 189 H HN 0.486 nan 8.280 nan 0.000 0.567 190 F N -0.595 119.145 119.950 -0.349 0.000 2.603 190 F HA 0.584 5.111 4.527 -0.000 0.000 0.317 190 F C -0.485 175.023 175.800 -0.487 0.000 1.066 190 F CA -1.096 56.595 58.000 -0.515 0.000 0.941 190 F CB 2.518 41.099 39.000 -0.698 0.000 1.291 190 F HN 0.267 nan 8.300 nan 0.000 0.472 191 V N 1.609 121.434 119.914 -0.150 0.000 2.488 191 V HA 0.286 4.406 4.120 -0.000 0.000 0.293 191 V C -1.107 174.878 176.094 -0.181 0.000 1.027 191 V CA -0.811 61.358 62.300 -0.219 0.000 0.862 191 V CB 1.532 33.192 31.823 -0.272 0.000 1.008 191 V HN 0.610 nan 8.190 nan 0.000 0.428 192 D N 3.575 123.911 120.400 -0.107 0.000 2.345 192 D HA 0.420 5.060 4.640 -0.000 0.000 0.247 192 D C -0.124 176.032 176.300 -0.241 0.000 1.108 192 D CA 0.255 54.222 54.000 -0.056 0.000 0.894 192 D CB 0.628 41.422 40.800 -0.010 0.000 1.203 192 D HN 0.526 nan 8.370 nan 0.000 0.430 193 H N 0.762 119.820 119.070 -0.019 0.000 2.894 193 H HA 0.398 4.954 4.556 -0.000 0.000 0.368 193 H C -0.779 174.605 175.328 0.094 0.000 1.181 193 H CA -0.504 55.552 56.048 0.014 0.000 1.146 193 H CB 2.214 31.971 29.762 -0.009 0.000 1.839 193 H HN 0.378 nan 8.280 nan 0.000 0.557 194 H N 1.194 120.370 119.070 0.177 0.000 3.243 194 H HA 0.246 4.802 4.556 -0.000 0.000 0.330 194 H C -1.574 173.873 175.328 0.198 0.000 1.269 194 H CA -0.377 55.767 56.048 0.160 0.000 1.632 194 H CB 0.133 29.975 29.762 0.133 0.000 1.982 194 H HN 0.592 nan 8.280 nan 0.000 0.536 195 I N 3.493 124.288 120.570 0.374 0.000 2.392 195 I HA 0.403 4.573 4.170 -0.000 0.000 0.295 195 I C -0.791 175.476 176.117 0.251 0.000 0.985 195 I CA -0.240 61.217 61.300 0.262 0.000 1.221 195 I CB 0.745 38.893 38.000 0.247 0.000 1.366 195 I HN 0.593 nan 8.210 nan 0.000 0.467 196 E N 7.171 127.476 120.200 0.174 0.000 2.308 196 E HA 0.397 4.747 4.350 -0.000 0.000 0.275 196 E C -1.198 175.504 176.600 0.170 0.000 0.890 196 E CA -0.677 55.808 56.400 0.142 0.000 0.754 196 E CB 2.720 32.408 29.700 -0.021 0.000 1.207 196 E HN 0.510 nan 8.360 nan 0.000 0.426 197 I N 3.686 124.366 120.570 0.185 0.000 2.322 197 I HA 0.055 4.225 4.170 -0.000 0.000 0.292 197 I C 1.259 177.437 176.117 0.102 0.000 1.060 197 I CA -0.205 61.203 61.300 0.179 0.000 1.309 197 I CB 0.494 38.619 38.000 0.209 0.000 1.415 197 I HN 0.359 nan 8.210 nan 0.000 0.492 198 K N 3.636 124.053 120.400 0.028 0.000 2.167 198 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 198 K C 0.544 177.119 176.600 -0.042 0.000 1.052 198 K CA 0.614 56.849 56.287 -0.087 0.000 0.956 198 K CB 0.115 32.425 32.500 -0.317 0.000 0.735 198 K HN 0.750 nan 8.250 nan 0.000 0.451 199 S N -0.368 115.332 115.700 -0.000 0.000 2.565 199 S HA 0.566 5.036 4.470 -0.000 0.000 0.269 199 S C -1.074 173.512 174.600 -0.024 0.000 1.153 199 S CA -1.018 57.145 58.200 -0.063 0.000 0.835 199 S CB 1.766 64.909 63.200 -0.095 0.000 1.122 199 S HN 0.464 nan 8.310 nan 0.000 0.462 200 H N -1.537 117.414 119.070 -0.199 0.000 3.024 200 H HA 0.686 5.242 4.556 -0.000 0.000 0.324 200 H C -1.788 173.331 175.328 -0.348 0.000 1.347 200 H CA -0.789 55.069 56.048 -0.317 0.000 1.182 200 H CB 0.113 29.569 29.762 -0.511 0.000 1.889 200 H HN 0.655 nan 8.280 nan 0.000 0.528 201 D N 0.167 120.415 120.400 -0.254 0.000 2.478 201 D HA 0.249 4.889 4.640 -0.000 0.000 0.263 201 D C 0.796 176.969 176.300 -0.212 0.000 1.153 201 D CA -0.917 52.940 54.000 -0.238 0.000 1.038 201 D CB 1.158 41.870 40.800 -0.146 0.000 1.120 201 D HN 0.665 nan 8.370 nan 0.000 0.564 202 K N -0.524 119.783 120.400 -0.156 0.000 2.023 202 K HA -0.246 4.074 4.320 -0.000 0.000 0.227 202 K C 0.909 177.471 176.600 -0.063 0.000 1.054 202 K CA 2.436 58.663 56.287 -0.100 0.000 0.977 202 K CB -0.439 32.024 32.500 -0.063 0.000 0.733 202 K HN 0.681 nan 8.250 nan 0.000 0.451 203 D N -1.510 118.875 120.400 -0.024 0.000 2.325 203 D HA -0.039 4.601 4.640 -0.000 0.000 0.225 203 D C -0.473 175.922 176.300 0.159 0.000 1.096 203 D CA -0.249 53.790 54.000 0.065 0.000 0.844 203 D CB -0.355 40.460 40.800 0.024 0.000 0.925 203 D HN 0.384 nan 8.370 nan 0.000 0.513 204 Y N -0.273 119.978 120.300 -0.081 0.000 4.490 204 Y HA -0.330 4.220 4.550 -0.000 0.000 0.233 204 Y C 1.874 177.672 175.900 -0.169 0.000 1.101 204 Y CA 0.575 58.556 58.100 -0.200 0.000 2.010 204 Y CB -2.619 35.638 38.460 -0.338 0.000 1.622 204 Y HN 0.245 nan 8.280 nan 0.000 0.675 205 S N -1.443 114.265 115.700 0.013 0.000 2.419 205 S HA -0.047 4.423 4.470 -0.000 0.000 0.233 205 S C 0.491 175.089 174.600 -0.003 0.000 1.016 205 S CA 1.205 59.420 58.200 0.026 0.000 0.974 205 S CB 0.033 63.242 63.200 0.015 0.000 0.786 205 S HN 0.564 nan 8.310 nan 0.000 0.492 206 N N 0.034 118.701 118.700 -0.055 0.000 2.399 206 N HA 0.649 5.389 4.740 -0.000 0.000 0.284 206 N C -1.872 173.572 175.510 -0.110 0.000 1.025 206 N CA -0.488 52.522 53.050 -0.068 0.000 0.885 206 N CB 2.442 40.893 38.487 -0.059 0.000 1.339 206 N HN 0.014 nan 8.380 nan 0.000 0.487 207 V N 1.800 121.644 119.914 -0.116 0.000 2.709 207 V HA 0.434 4.554 4.120 -0.000 0.000 0.308 207 V C -0.665 175.409 176.094 -0.033 0.000 1.062 207 V CA -0.968 61.262 62.300 -0.117 0.000 0.901 207 V CB 2.027 33.664 31.823 -0.310 0.000 1.003 207 V HN 0.704 nan 8.190 nan 0.000 0.425 208 N N 3.897 122.610 118.700 0.023 0.000 2.469 208 N HA 0.484 5.224 4.740 -0.000 0.000 0.253 208 N C -1.521 174.093 175.510 0.175 0.000 0.970 208 N CA -0.462 52.639 53.050 0.084 0.000 0.940 208 N CB 1.581 40.120 38.487 0.087 0.000 1.128 208 N HN 0.550 nan 8.380 nan 0.000 0.503 209 L N 3.868 125.208 121.223 0.195 0.000 2.317 209 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 209 L C -1.237 175.811 176.870 0.296 0.000 1.024 209 L CA -0.359 54.637 54.840 0.259 0.000 0.810 209 L CB 1.231 43.427 42.059 0.228 0.000 1.240 209 L HN 0.586 nan 8.230 nan 0.000 0.427 210 H N 2.567 121.680 119.070 0.071 0.000 2.690 210 H HA 0.692 5.248 4.556 -0.000 0.000 0.368 210 H C -1.209 174.159 175.328 0.068 0.000 1.150 210 H CA -0.710 55.361 56.048 0.040 0.000 1.174 210 H CB 1.831 31.599 29.762 0.010 0.000 1.684 210 H HN 0.599 nan 8.280 nan 0.000 0.538 211 E N 1.249 121.542 120.200 0.156 0.000 2.343 211 E HA 0.225 4.575 4.350 -0.000 0.000 0.278 211 E C -1.661 175.069 176.600 0.217 0.000 0.910 211 E CA -0.813 55.696 56.400 0.182 0.000 0.757 211 E CB 2.009 31.818 29.700 0.183 0.000 1.218 211 E HN 0.598 nan 8.360 nan 0.000 0.435 212 H N 1.883 121.027 119.070 0.124 0.000 2.609 212 H HA 0.741 5.297 4.556 -0.000 0.000 0.344 212 H C -1.887 173.504 175.328 0.106 0.000 1.040 212 H CA -0.340 55.774 56.048 0.110 0.000 1.216 212 H CB 1.472 31.299 29.762 0.107 0.000 1.529 212 H HN 0.536 nan 8.280 nan 0.000 0.519 213 A N 4.589 127.488 122.820 0.131 0.000 2.422 213 A HA 0.638 4.958 4.320 -0.000 0.000 0.302 213 A C -1.130 176.373 177.584 -0.135 0.000 1.041 213 A CA -0.750 51.200 52.037 -0.144 0.000 0.708 213 A CB 1.421 20.321 19.000 -0.167 0.000 1.257 213 A HN 0.756 nan 8.150 nan 0.000 0.414 214 E N 0.770 120.836 120.200 -0.224 0.000 2.292 214 E HA 0.576 4.926 4.350 -0.000 0.000 0.272 214 E C -0.529 175.983 176.600 -0.147 0.000 0.881 214 E CA -0.808 55.515 56.400 -0.129 0.000 0.754 214 E CB 2.397 32.050 29.700 -0.079 0.000 1.201 214 E HN 0.889 nan 8.360 nan 0.000 0.425 215 A N 2.510 125.171 122.820 -0.265 0.000 2.293 215 A HA 0.686 5.006 4.320 -0.000 0.000 0.302 215 A C -0.720 176.817 177.584 -0.078 0.000 1.119 215 A CA -0.192 51.623 52.037 -0.371 0.000 0.823 215 A CB 0.200 18.538 19.000 -1.102 0.000 1.097 215 A HN 0.804 nan 8.150 nan 0.000 0.491 216 H N -1.576 117.484 119.070 -0.016 0.000 3.014 216 H HA 0.782 5.338 4.556 -0.000 0.000 0.337 216 H C -0.601 174.884 175.328 0.261 0.000 1.320 216 H CA -0.224 55.871 56.048 0.078 0.000 1.128 216 H CB 1.069 30.860 29.762 0.048 0.000 1.862 216 H HN 0.917 nan 8.280 nan 0.000 0.536 217 S N -0.389 115.519 115.700 0.346 0.000 2.752 217 S HA 0.347 4.817 4.470 -0.000 0.000 0.284 217 S C -0.523 174.278 174.600 0.335 0.000 1.189 217 S CA -1.077 57.349 58.200 0.376 0.000 0.835 217 S CB 1.826 65.156 63.200 0.216 0.000 1.192 217 S HN 0.963 nan 8.310 nan 0.000 0.506 218 E N 0.000 120.386 120.200 0.310 0.000 2.725 218 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 218 E CA 0.000 56.528 56.400 0.214 0.000 0.976 218 E CB 0.000 29.816 29.700 0.193 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440