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 2ie2_1_F DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHS 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 0.000 174.634 174.600 0.056 0.000 1.055 2 S CA 0.000 58.234 58.200 0.057 0.000 1.107 2 S CB 0.000 63.230 63.200 0.050 0.000 0.593 3 V N 2.133 122.090 119.914 0.072 0.000 2.690 3 V HA 0.372 4.491 4.120 -0.001 0.000 0.240 3 V C 0.178 176.287 176.094 0.026 0.000 1.078 3 V CA 0.365 62.698 62.300 0.055 0.000 1.102 3 V CB 0.323 32.201 31.823 0.091 0.000 0.800 3 V HN 0.567 nan 8.190 nan 0.000 0.479 4 I N 2.783 123.399 120.570 0.077 0.000 2.312 4 I HA 0.325 4.494 4.170 -0.001 0.000 0.291 4 I C -0.010 176.220 176.117 0.187 0.000 1.031 4 I CA -0.189 61.141 61.300 0.050 0.000 1.293 4 I CB 0.575 38.577 38.000 0.004 0.000 1.403 4 I HN 0.208 nan 8.210 nan 0.000 0.484 5 K N 7.989 128.464 120.400 0.125 0.000 2.098 5 K HA 0.408 4.727 4.320 -0.001 0.000 0.258 5 K C -1.800 174.976 176.600 0.295 0.000 0.973 5 K CA -1.796 54.614 56.287 0.206 0.000 0.898 5 K CB 0.998 33.557 32.500 0.097 0.000 1.057 5 K HN 0.115 nan 8.250 nan 0.000 0.447 6 P HA -0.119 nan 4.420 nan 0.000 0.221 6 P C -0.437 177.009 177.300 0.244 0.000 1.145 6 P CA 1.306 64.650 63.100 0.407 0.000 0.795 6 P CB 0.288 32.158 31.700 0.283 0.000 0.775 7 D N -1.195 119.310 120.400 0.174 0.000 2.863 7 D HA 0.483 5.122 4.640 -0.001 0.000 0.245 7 D C -1.008 175.364 176.300 0.120 0.000 1.211 7 D CA -0.385 53.695 54.000 0.133 0.000 0.888 7 D CB 0.861 41.713 40.800 0.087 0.000 1.483 7 D HN -0.237 nan 8.370 nan 0.000 0.533 8 M N 2.256 121.952 119.600 0.159 0.000 2.446 8 M HA 0.327 4.807 4.480 -0.001 0.000 0.294 8 M C -0.409 175.983 176.300 0.153 0.000 1.158 8 M CA -0.961 54.428 55.300 0.148 0.000 0.899 8 M CB 2.647 35.377 32.600 0.215 0.000 1.687 8 M HN 0.135 nan 8.290 nan 0.000 0.455 9 K N 2.000 122.443 120.400 0.071 0.000 2.202 9 K HA 0.619 4.939 4.320 -0.001 0.000 0.264 9 K C -1.368 175.298 176.600 0.111 0.000 1.010 9 K CA -0.096 56.220 56.287 0.050 0.000 0.940 9 K CB 0.792 33.293 32.500 0.002 0.000 0.983 9 K HN 0.593 nan 8.250 nan 0.000 0.475 10 I N 3.167 123.757 120.570 0.034 0.000 2.498 10 I HA 0.300 4.469 4.170 -0.001 0.000 0.290 10 I C -0.696 175.346 176.117 -0.126 0.000 1.032 10 I CA -0.681 60.588 61.300 -0.053 0.000 1.073 10 I CB 2.009 39.935 38.000 -0.124 0.000 1.251 10 I HN 0.413 nan 8.210 nan 0.000 0.426 11 K N 6.897 127.198 120.400 -0.165 0.000 2.397 11 K HA 0.781 5.101 4.320 -0.001 0.000 0.253 11 K C -1.486 175.032 176.600 -0.136 0.000 0.932 11 K CA -0.762 55.459 56.287 -0.110 0.000 0.795 11 K CB 2.645 35.121 32.500 -0.040 0.000 1.159 11 K HN 0.433 nan 8.250 nan 0.000 0.424 12 L N -0.743 120.453 121.223 -0.045 0.000 2.424 12 L HA 0.680 5.020 4.340 -0.001 0.000 0.258 12 L C -1.098 175.850 176.870 0.129 0.000 0.995 12 L CA -0.851 54.038 54.840 0.083 0.000 0.821 12 L CB 2.085 44.268 42.059 0.208 0.000 1.383 12 L HN 0.583 nan 8.230 nan 0.000 0.410 13 R N 2.870 123.470 120.500 0.168 0.000 2.514 13 R HA 0.685 5.024 4.340 -0.001 0.000 0.296 13 R C -1.575 174.832 176.300 0.177 0.000 1.012 13 R CA -0.686 55.506 56.100 0.153 0.000 0.897 13 R CB 1.720 32.075 30.300 0.091 0.000 1.184 13 R HN 1.011 nan 8.270 nan 0.000 0.440 14 M N 3.993 123.730 119.600 0.229 0.000 2.180 14 M HA 0.353 4.832 4.480 -0.001 0.000 0.350 14 M C -1.177 175.139 176.300 0.027 0.000 1.125 14 M CA -0.136 55.262 55.300 0.163 0.000 1.031 14 M CB 1.363 34.134 32.600 0.285 0.000 1.623 14 M HN 0.613 nan 8.290 nan 0.000 0.451 15 E N 3.203 123.363 120.200 -0.067 0.000 2.183 15 E HA 0.761 5.111 4.350 -0.001 0.000 0.271 15 E C -0.476 175.945 176.600 -0.298 0.000 0.919 15 E CA -0.672 55.618 56.400 -0.183 0.000 0.781 15 E CB 2.274 31.910 29.700 -0.107 0.000 1.140 15 E HN 0.947 nan 8.360 nan 0.000 0.402 16 G N 0.740 109.180 108.800 -0.601 0.000 2.554 16 G HA2 0.715 4.675 3.960 -0.001 0.000 0.306 16 G HA3 0.715 4.675 3.960 -0.001 0.000 0.306 16 G C -1.794 172.805 174.900 -0.502 0.000 1.320 16 G CA -0.224 44.543 45.100 -0.555 0.000 0.800 16 G HN 0.581 nan 8.290 nan 0.000 0.481 17 A N -1.259 121.554 122.820 -0.013 0.000 2.574 17 A HA 0.765 5.084 4.320 -0.001 0.000 0.297 17 A C -1.643 176.169 177.584 0.380 0.000 1.062 17 A CA -0.481 51.709 52.037 0.256 0.000 0.686 17 A CB 1.942 21.010 19.000 0.113 0.000 1.285 17 A HN 1.570 nan 8.150 nan 0.000 0.403 18 V N 2.551 122.669 119.914 0.339 0.000 2.483 18 V HA 0.388 4.508 4.120 -0.001 0.000 0.297 18 V C -0.107 176.083 176.094 0.160 0.000 1.027 18 V CA -0.578 61.780 62.300 0.097 0.000 0.855 18 V CB 1.337 32.849 31.823 -0.517 0.000 0.995 18 V HN 1.007 nan 8.190 nan 0.000 0.424 19 N N 3.920 122.720 118.700 0.167 0.000 2.721 19 N HA -0.216 4.523 4.740 -0.001 0.000 0.249 19 N C 1.165 176.766 175.510 0.151 0.000 1.072 19 N CA 1.883 55.025 53.050 0.153 0.000 0.710 19 N CB -1.118 37.458 38.487 0.149 0.000 0.993 19 N HN 1.548 nan 8.380 nan 0.000 0.547 20 G N -1.377 107.513 108.800 0.150 0.000 2.176 20 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.253 20 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.253 20 G C -0.225 174.781 174.900 0.177 0.000 0.979 20 G CA 0.499 45.679 45.100 0.132 0.000 0.641 20 G HN 0.839 nan 8.290 nan 0.000 0.530 21 H N 2.429 121.588 119.070 0.149 0.000 2.705 21 H HA 0.457 5.012 4.556 -0.001 0.000 0.291 21 H C -2.363 173.135 175.328 0.282 0.000 1.085 21 H CA -1.129 55.034 56.048 0.191 0.000 1.357 21 H CB 1.662 31.548 29.762 0.205 0.000 1.419 21 H HN 0.241 nan 8.280 nan 0.000 0.462 22 P HA 0.170 nan 4.420 nan 0.000 0.277 22 P C -0.998 176.321 177.300 0.032 0.000 1.240 22 P CA -0.114 62.961 63.100 -0.040 0.000 0.798 22 P CB 0.882 32.534 31.700 -0.081 0.000 0.979 23 F N -1.340 118.618 119.950 0.013 0.000 2.741 23 F HA 0.832 5.358 4.527 -0.001 0.000 0.313 23 F C -2.064 173.794 175.800 0.096 0.000 1.153 23 F CA -1.417 56.631 58.000 0.080 0.000 0.931 23 F CB 0.900 40.035 39.000 0.225 0.000 1.335 23 F HN 0.504 nan 8.300 nan 0.000 0.460 24 A N 1.859 124.812 122.820 0.221 0.000 2.520 24 A HA 0.854 5.173 4.320 -0.001 0.000 0.298 24 A C -1.750 175.995 177.584 0.269 0.000 1.051 24 A CA -0.691 51.420 52.037 0.123 0.000 0.690 24 A CB 1.400 20.432 19.000 0.054 0.000 1.281 24 A HN 0.832 nan 8.150 nan 0.000 0.402 25 I N 1.209 121.945 120.570 0.277 0.000 2.619 25 I HA 0.411 4.580 4.170 -0.001 0.000 0.292 25 I C -0.387 175.853 176.117 0.204 0.000 1.100 25 I CA -0.253 61.218 61.300 0.286 0.000 1.043 25 I CB 2.471 40.735 38.000 0.440 0.000 1.239 25 I HN 0.739 nan 8.210 nan 0.000 0.420 26 E N 2.998 123.269 120.200 0.118 0.000 2.244 26 E HA 0.769 5.119 4.350 -0.001 0.000 0.266 26 E C -0.555 176.048 176.600 0.006 0.000 0.914 26 E CA -0.862 55.582 56.400 0.074 0.000 0.794 26 E CB 2.768 32.503 29.700 0.057 0.000 1.210 26 E HN 0.764 nan 8.360 nan 0.000 0.414 27 G N 0.134 108.929 108.800 -0.008 0.000 2.706 27 G HA2 0.553 4.512 3.960 -0.001 0.000 0.297 27 G HA3 0.553 4.512 3.960 -0.001 0.000 0.297 27 G C -1.170 173.700 174.900 -0.049 0.000 1.403 27 G CA -0.636 44.427 45.100 -0.061 0.000 0.954 27 G HN 0.359 nan 8.290 nan 0.000 0.500 28 V N -0.874 119.006 119.914 -0.057 0.000 2.709 28 V HA 1.055 5.175 4.120 -0.001 0.000 0.308 28 V C 0.234 176.289 176.094 -0.065 0.000 1.062 28 V CA -0.066 62.200 62.300 -0.056 0.000 0.901 28 V CB 1.310 33.110 31.823 -0.039 0.000 1.003 28 V HN 1.674 nan 8.190 nan 0.000 0.425 29 G N 2.464 111.220 108.800 -0.073 0.000 2.663 29 G HA2 0.717 4.676 3.960 -0.001 0.000 0.299 29 G HA3 0.717 4.676 3.960 -0.001 0.000 0.299 29 G C -2.019 172.829 174.900 -0.088 0.000 1.372 29 G CA -0.945 44.101 45.100 -0.090 0.000 0.781 29 G HN 0.863 nan 8.290 nan 0.000 0.491 30 L N -0.000 121.146 121.223 -0.129 0.000 2.408 30 L HA 0.748 5.088 4.340 -0.001 0.000 0.268 30 L C 0.299 177.020 176.870 -0.248 0.000 0.986 30 L CA -0.795 53.974 54.840 -0.118 0.000 0.820 30 L CB 2.500 44.515 42.059 -0.073 0.000 1.303 30 L HN 0.828 nan 8.230 nan 0.000 0.411 31 G N 1.686 110.316 108.800 -0.284 0.000 2.524 31 G HA2 0.620 4.580 3.960 -0.001 0.000 0.310 31 G HA3 0.620 4.580 3.960 -0.001 0.000 0.310 31 G C -1.144 173.716 174.900 -0.066 0.000 1.279 31 G CA -0.530 44.194 45.100 -0.626 0.000 0.974 31 G HN 0.324 nan 8.290 nan 0.000 0.484 32 K N 3.003 123.411 120.400 0.014 0.000 2.419 32 K HA 0.256 4.576 4.320 -0.001 0.000 0.244 32 K C -2.228 174.543 176.600 0.286 0.000 1.045 32 K CA -1.767 54.627 56.287 0.179 0.000 1.004 32 K CB 2.431 35.010 32.500 0.131 0.000 1.376 32 K HN 0.123 nan 8.250 nan 0.000 0.460 33 P HA -0.113 nan 4.420 nan 0.000 0.215 33 P C 0.799 178.026 177.300 -0.122 0.000 1.153 33 P CA 1.295 64.398 63.100 0.005 0.000 0.853 33 P CB 0.046 31.503 31.700 -0.404 0.000 0.788 34 F N -1.066 118.994 119.950 0.184 0.000 2.416 34 F HA 0.023 4.550 4.527 -0.001 0.000 0.296 34 F C 2.729 178.617 175.800 0.146 0.000 1.099 34 F CA 1.187 59.276 58.000 0.147 0.000 1.427 34 F CB -1.197 37.871 39.000 0.114 0.000 1.079 34 F HN -0.067 nan 8.300 nan 0.000 0.536 35 E N 0.317 120.696 120.200 0.298 0.000 2.299 35 E HA 0.284 4.634 4.350 -0.001 0.000 0.193 35 E C 1.857 178.607 176.600 0.250 0.000 0.998 35 E CA 0.633 57.176 56.400 0.238 0.000 0.851 35 E CB -1.038 28.776 29.700 0.190 0.000 0.795 35 E HN 0.411 nan 8.360 nan 0.000 0.492 36 G N 0.387 109.329 108.800 0.236 0.000 2.225 36 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.264 36 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.264 36 G C 0.140 175.212 174.900 0.287 0.000 1.060 36 G CA 0.622 45.858 45.100 0.226 0.000 0.833 36 G HN 0.524 nan 8.290 nan 0.000 0.498 37 K N -0.348 120.189 120.400 0.227 0.000 2.375 37 K HA 0.707 5.027 4.320 -0.001 0.000 0.249 37 K C 0.046 176.621 176.600 -0.041 0.000 0.942 37 K CA -0.785 55.590 56.287 0.147 0.000 0.806 37 K CB 1.839 34.403 32.500 0.107 0.000 1.227 37 K HN 0.543 nan 8.250 nan 0.000 0.430 38 Q N -0.569 119.162 119.800 -0.116 0.000 2.435 38 Q HA 0.616 4.955 4.340 -0.001 0.000 0.282 38 Q C -1.527 174.281 176.000 -0.319 0.000 1.020 38 Q CA -1.075 54.538 55.803 -0.316 0.000 0.820 38 Q CB 2.064 30.472 28.738 -0.550 0.000 1.436 38 Q HN 0.588 nan 8.270 nan 0.000 0.395 39 S N 1.317 116.783 115.700 -0.390 0.000 2.564 39 S HA 0.892 5.361 4.470 -0.001 0.000 0.274 39 S C -0.560 173.879 174.600 -0.268 0.000 1.124 39 S CA -0.820 57.067 58.200 -0.521 0.000 0.869 39 S CB 1.646 64.320 63.200 -0.877 0.000 1.105 39 S HN 0.909 nan 8.310 nan 0.000 0.472 40 M N 0.331 119.828 119.600 -0.173 0.000 2.520 40 M HA 0.640 5.119 4.480 -0.001 0.000 0.280 40 M C -2.371 173.895 176.300 -0.057 0.000 1.232 40 M CA -0.652 54.592 55.300 -0.094 0.000 0.892 40 M CB 2.090 34.654 32.600 -0.061 0.000 1.728 40 M HN 0.392 nan 8.290 nan 0.000 0.475 41 D N 3.195 123.559 120.400 -0.059 0.000 2.256 41 D HA 0.664 5.304 4.640 -0.001 0.000 0.240 41 D C -1.205 175.049 176.300 -0.076 0.000 1.062 41 D CA -0.118 53.852 54.000 -0.050 0.000 0.832 41 D CB 2.335 43.112 40.800 -0.037 0.000 1.135 41 D HN 0.555 nan 8.370 nan 0.000 0.484 42 L N 2.049 123.219 121.223 -0.088 0.000 2.346 42 L HA 0.455 4.794 4.340 -0.001 0.000 0.276 42 L C 0.240 177.089 176.870 -0.036 0.000 1.006 42 L CA -0.677 54.091 54.840 -0.119 0.000 0.817 42 L CB 1.789 43.704 42.059 -0.240 0.000 1.272 42 L HN -0.035 nan 8.230 nan 0.000 0.421 43 K N 2.396 122.796 120.400 -0.001 0.000 2.426 43 K HA 0.476 4.795 4.320 -0.001 0.000 0.254 43 K C -1.147 175.511 176.600 0.096 0.000 0.936 43 K CA -0.821 55.489 56.287 0.039 0.000 0.801 43 K CB 2.720 35.233 32.500 0.022 0.000 1.139 43 K HN 0.220 nan 8.250 nan 0.000 0.424 44 V N 4.802 124.791 119.914 0.126 0.000 2.479 44 V HA -0.002 4.118 4.120 -0.001 0.000 0.281 44 V C 1.020 177.190 176.094 0.126 0.000 1.031 44 V CA 0.322 62.722 62.300 0.167 0.000 1.038 44 V CB 0.612 32.533 31.823 0.163 0.000 0.981 44 V HN 0.705 nan 8.190 nan 0.000 0.478 45 K N 3.097 123.581 120.400 0.140 0.000 2.287 45 K HA 0.284 4.604 4.320 -0.001 0.000 0.199 45 K C 0.383 177.044 176.600 0.102 0.000 1.061 45 K CA 0.534 56.882 56.287 0.102 0.000 0.976 45 K CB 0.723 33.276 32.500 0.089 0.000 0.898 45 K HN 0.708 nan 8.250 nan 0.000 0.492 46 E N -0.909 119.374 120.200 0.137 0.000 2.340 46 E HA 0.427 4.777 4.350 -0.001 0.000 0.273 46 E C -0.324 176.389 176.600 0.188 0.000 0.891 46 E CA -0.373 56.102 56.400 0.125 0.000 0.757 46 E CB 2.077 31.829 29.700 0.088 0.000 1.231 46 E HN 0.220 nan 8.360 nan 0.000 0.439 47 G N 1.472 110.361 108.800 0.149 0.000 2.143 47 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.248 47 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.248 47 G C 0.398 175.454 174.900 0.261 0.000 0.991 47 G CA -0.064 45.155 45.100 0.200 0.000 0.689 47 G HN 0.717 nan 8.290 nan 0.000 0.522 48 G N 0.241 109.137 108.800 0.161 0.000 2.448 48 G HA2 0.684 4.644 3.960 -0.001 0.000 0.285 48 G HA3 0.684 4.644 3.960 -0.001 0.000 0.285 48 G C -1.082 173.864 174.900 0.076 0.000 1.176 48 G CA -0.396 44.763 45.100 0.098 0.000 0.852 48 G HN 0.360 nan 8.290 nan 0.000 0.530 49 P HA 0.258 nan 4.420 nan 0.000 0.279 49 P C -0.125 177.121 177.300 -0.090 0.000 1.239 49 P CA -0.493 62.598 63.100 -0.014 0.000 0.789 49 P CB 1.244 32.931 31.700 -0.021 0.000 0.933 50 L N 4.917 126.019 121.223 -0.202 0.000 2.513 50 L HA 0.076 4.416 4.340 -0.001 0.000 0.272 50 L C -1.081 175.457 176.870 -0.554 0.000 1.187 50 L CA -1.149 53.373 54.840 -0.528 0.000 0.895 50 L CB 0.056 41.549 42.059 -0.943 0.000 1.147 50 L HN 0.326 nan 8.230 nan 0.000 0.483 51 P HA 0.047 nan 4.420 nan 0.000 0.255 51 P C -0.634 176.546 177.300 -0.200 0.000 1.357 51 P CA 0.260 63.180 63.100 -0.300 0.000 0.839 51 P CB -0.184 31.348 31.700 -0.280 0.000 1.356 52 F N -2.302 117.485 119.950 -0.273 0.000 2.629 52 F HA 0.811 5.338 4.527 -0.001 0.000 0.316 52 F C -0.455 175.154 175.800 -0.319 0.000 1.081 52 F CA -2.422 55.393 58.000 -0.309 0.000 0.954 52 F CB 0.434 39.215 39.000 -0.365 0.000 1.337 52 F HN -0.222 nan 8.300 nan 0.000 0.474 53 A N 1.378 124.134 122.820 -0.106 0.000 2.522 53 A HA 0.092 4.412 4.320 -0.001 0.000 0.256 53 A C 0.380 177.883 177.584 -0.135 0.000 1.086 53 A CA -0.136 51.779 52.037 -0.204 0.000 0.763 53 A CB -0.787 18.095 19.000 -0.196 0.000 1.024 53 A HN 0.983 nan 8.150 nan 0.000 0.502 54 Y N 1.821 121.845 120.300 -0.460 0.000 2.315 54 Y HA -0.229 4.321 4.550 -0.001 0.000 0.288 54 Y C 1.633 177.503 175.900 -0.049 0.000 1.154 54 Y CA 2.416 60.324 58.100 -0.320 0.000 1.229 54 Y CB 0.166 38.294 38.460 -0.554 0.000 0.980 54 Y HN 0.797 nan 8.280 nan 0.000 0.540 55 D N 0.393 120.830 120.400 0.062 0.000 2.228 55 D HA -0.223 4.416 4.640 -0.001 0.000 0.203 55 D C 2.113 178.666 176.300 0.422 0.000 0.988 55 D CA 1.793 55.901 54.000 0.179 0.000 0.864 55 D CB -0.513 40.196 40.800 -0.152 0.000 0.928 55 D HN 0.689 nan 8.370 nan 0.000 0.469 56 I N -2.175 118.555 120.570 0.268 0.000 2.756 56 I HA -0.138 4.032 4.170 -0.001 0.000 0.262 56 I C 1.743 178.077 176.117 0.361 0.000 1.225 56 I CA 0.965 62.539 61.300 0.457 0.000 1.472 56 I CB -0.234 37.901 38.000 0.225 0.000 1.094 56 I HN -0.096 nan 8.210 nan 0.000 0.454 57 L N 0.997 122.237 121.223 0.029 0.000 2.463 57 L HA 0.045 4.384 4.340 -0.001 0.000 0.219 57 L C 2.750 179.569 176.870 -0.085 0.000 1.088 57 L CA 0.955 55.605 54.840 -0.316 0.000 0.849 57 L CB -0.655 41.044 42.059 -0.600 0.000 1.012 57 L HN 0.361 nan 8.230 nan 0.000 0.468 58 T N -3.208 111.520 114.554 0.289 0.000 2.788 58 T HA -0.197 4.153 4.350 -0.001 0.000 0.268 58 T C 1.873 176.774 174.700 0.336 0.000 1.044 58 T CA 1.754 64.138 62.100 0.473 0.000 1.139 58 T CB -0.873 68.337 68.868 0.569 0.000 0.867 58 T HN 0.409 nan 8.240 nan 0.000 0.454 59 T N -0.286 114.395 114.554 0.210 0.000 3.113 59 T HA 0.117 4.467 4.350 -0.001 0.000 0.263 59 T C 1.820 176.574 174.700 0.089 0.000 1.143 59 T CA 0.481 62.632 62.100 0.085 0.000 1.090 59 T CB -0.623 68.244 68.868 -0.002 0.000 0.922 59 T HN 0.299 nan 8.240 nan 0.000 0.521 60 V N -0.198 119.783 119.914 0.111 0.000 2.535 60 V HA 0.229 4.349 4.120 -0.001 0.000 0.246 60 V C 1.323 177.542 176.094 0.207 0.000 1.045 60 V CA 0.366 62.793 62.300 0.212 0.000 1.058 60 V CB -0.732 31.175 31.823 0.140 0.000 0.689 60 V HN 0.439 nan 8.190 nan 0.000 0.461 66 R N 1.885 122.240 120.500 -0.242 0.000 2.323 66 R HA 0.085 4.425 4.340 -0.001 0.000 0.198 66 R C 1.679 177.607 176.300 -0.620 0.000 0.988 66 R CA 1.007 56.697 56.100 -0.684 0.000 1.041 66 R CB -0.363 28.936 30.300 -1.669 0.000 0.926 66 R HN 0.512 nan 8.270 nan 0.000 0.476 67 V N -2.097 117.557 119.914 -0.432 0.000 2.626 67 V HA -0.005 4.114 4.120 -0.001 0.000 0.252 67 V C 0.773 176.615 176.094 -0.421 0.000 1.067 67 V CA 1.127 63.191 62.300 -0.393 0.000 1.081 67 V CB -0.718 30.804 31.823 -0.502 0.000 0.686 67 V HN 0.079 nan 8.190 nan 0.000 0.468 68 F N 2.413 122.318 119.950 -0.074 0.000 2.640 68 F HA 0.753 5.280 4.527 -0.000 0.000 0.354 68 F C 0.583 176.373 175.800 -0.016 0.000 1.213 68 F CA 0.298 58.280 58.000 -0.030 0.000 1.314 68 F CB -0.217 38.786 39.000 0.005 0.000 1.679 68 F HN 0.304 nan 8.300 nan 0.000 0.622 69 A N 1.789 124.677 122.820 0.114 0.000 2.488 69 A HA 0.388 4.708 4.320 -0.001 0.000 0.295 69 A C -0.845 176.808 177.584 0.114 0.000 1.045 69 A CA -1.012 51.055 52.037 0.049 0.000 0.703 69 A CB 1.118 20.101 19.000 -0.029 0.000 1.271 69 A HN 0.348 nan 8.150 nan 0.000 0.400 70 K N 2.457 122.885 120.400 0.047 0.000 2.363 70 K HA 0.287 4.606 4.320 -0.001 0.000 0.289 70 K C -1.529 175.086 176.600 0.025 0.000 1.063 70 K CA 0.305 56.654 56.287 0.104 0.000 0.967 70 K CB 0.025 32.586 32.500 0.101 0.000 0.987 70 K HN 0.615 nan 8.250 nan 0.000 0.473 71 Y N 5.818 126.165 120.300 0.078 0.000 2.335 71 Y HA 0.253 4.803 4.550 -0.000 0.000 0.339 71 Y C -1.563 174.378 175.900 0.068 0.000 0.987 71 Y CA -1.898 56.233 58.100 0.052 0.000 1.140 71 Y CB 1.034 39.514 38.460 0.034 0.000 1.173 71 Y HN 0.639 nan 8.280 nan 0.000 0.486 72 P HA 0.171 nan 4.420 nan 0.000 0.274 72 P C 0.474 177.847 177.300 0.122 0.000 1.256 72 P CA 0.054 63.226 63.100 0.120 0.000 0.795 72 P CB 0.856 32.605 31.700 0.080 0.000 1.038 73 E N 1.173 121.425 120.200 0.088 0.000 2.204 73 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 73 E C 1.316 177.949 176.600 0.054 0.000 0.990 73 E CA 1.598 58.039 56.400 0.068 0.000 0.821 73 E CB -1.144 28.586 29.700 0.049 0.000 0.750 73 E HN 0.701 nan 8.360 nan 0.000 0.477 74 N N -0.074 118.660 118.700 0.056 0.000 2.467 74 N HA 0.069 4.809 4.740 -0.001 0.000 0.184 74 N C 0.375 175.907 175.510 0.037 0.000 1.106 74 N CA 0.253 53.330 53.050 0.045 0.000 0.892 74 N CB 0.221 38.738 38.487 0.049 0.000 0.969 74 N HN 0.453 nan 8.380 nan 0.000 0.454 75 I N 1.324 121.923 120.570 0.048 0.000 2.406 75 I HA 0.218 4.387 4.170 -0.001 0.000 0.290 75 I C -0.186 175.932 176.117 0.003 0.000 0.999 75 I CA -1.180 60.128 61.300 0.014 0.000 1.124 75 I CB 2.530 40.531 38.000 0.001 0.000 1.289 75 I HN -0.303 nan 8.210 nan 0.000 0.441 76 V N 4.730 124.597 119.914 -0.078 0.000 2.540 76 V HA -0.058 4.062 4.120 -0.001 0.000 0.297 76 V C 0.318 176.239 176.094 -0.289 0.000 1.024 76 V CA 0.390 62.614 62.300 -0.127 0.000 1.105 76 V CB 0.572 32.337 31.823 -0.095 0.000 0.938 76 V HN 0.668 nan 8.190 nan 0.000 0.482 77 D N 3.740 123.922 120.400 -0.363 0.000 2.456 77 D HA 0.091 4.731 4.640 -0.001 0.000 0.219 77 D C 0.549 176.562 176.300 -0.479 0.000 1.126 77 D CA -0.346 53.244 54.000 -0.683 0.000 0.890 77 D CB 0.564 41.050 40.800 -0.523 0.000 1.025 77 D HN 0.588 nan 8.370 nan 0.000 0.511 78 Y N 3.598 123.457 120.300 -0.736 0.000 2.256 78 Y HA -0.213 4.336 4.550 -0.001 0.000 0.288 78 Y C 1.026 176.438 175.900 -0.813 0.000 1.155 78 Y CA 1.740 59.360 58.100 -0.800 0.000 1.203 78 Y CB -0.017 37.791 38.460 -1.087 0.000 0.980 78 Y HN 0.349 nan 8.280 nan 0.000 0.530 79 F N -0.440 119.289 119.950 -0.369 0.000 2.220 79 F HA 0.029 4.556 4.527 0.000 0.000 0.290 79 F C 2.209 177.920 175.800 -0.148 0.000 1.080 79 F CA 0.926 58.674 58.000 -0.419 0.000 1.318 79 F CB -0.477 38.258 39.000 -0.441 0.000 1.063 79 F HN -0.287 nan 8.300 nan 0.000 0.498 80 K N 0.309 120.731 120.400 0.036 0.000 2.211 80 K HA -0.160 4.160 4.320 -0.001 0.000 0.203 80 K C 1.966 178.619 176.600 0.087 0.000 1.050 80 K CA 1.053 57.396 56.287 0.093 0.000 0.945 80 K CB -0.288 32.211 32.500 -0.003 0.000 0.732 80 K HN 0.385 nan 8.250 nan 0.000 0.451 81 Q N 0.314 120.069 119.800 -0.073 0.000 2.170 81 Q HA -0.127 4.213 4.340 -0.001 0.000 0.203 81 Q C 2.123 178.050 176.000 -0.122 0.000 0.976 81 Q CA 1.763 57.498 55.803 -0.112 0.000 0.858 81 Q CB -0.012 28.593 28.738 -0.223 0.000 0.907 81 Q HN 0.343 nan 8.270 nan 0.000 0.433 82 S N -0.607 114.967 115.700 -0.210 0.000 2.481 82 S HA -0.030 4.440 4.470 -0.001 0.000 0.231 82 S C 0.441 174.868 174.600 -0.288 0.000 0.996 82 S CA 0.032 58.038 58.200 -0.323 0.000 0.942 82 S CB -0.124 62.792 63.200 -0.472 0.000 0.768 82 S HN 0.080 nan 8.310 nan 0.000 0.520 83 F N 2.410 122.372 119.950 0.020 0.000 2.378 83 F HA 0.427 4.953 4.527 -0.000 0.000 0.325 83 F C -1.043 174.771 175.800 0.024 0.000 1.097 83 F CA -2.293 55.743 58.000 0.061 0.000 1.079 83 F CB 0.701 39.768 39.000 0.112 0.000 1.240 83 F HN -0.117 nan 8.300 nan 0.000 0.519 84 P HA -0.087 nan 4.420 nan 0.000 0.229 84 P C 0.733 178.151 177.300 0.196 0.000 1.160 84 P CA 1.133 64.397 63.100 0.274 0.000 0.777 84 P CB 0.248 32.033 31.700 0.142 0.000 0.814 85 E N 0.360 120.584 120.200 0.039 0.000 2.070 85 E HA 0.063 4.412 4.350 -0.001 0.000 0.197 85 E C 1.434 177.956 176.600 -0.129 0.000 1.004 85 E CA 1.664 58.042 56.400 -0.036 0.000 0.805 85 E CB -0.828 28.831 29.700 -0.068 0.000 0.744 85 E HN 0.372 nan 8.360 nan 0.000 0.451 86 G N -1.097 107.442 108.800 -0.435 0.000 2.526 86 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.250 86 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.250 86 G C -1.010 173.667 174.900 -0.371 0.000 1.289 86 G CA -0.453 44.154 45.100 -0.821 0.000 0.947 86 G HN 0.427 nan 8.290 nan 0.000 0.517 87 Y N -1.715 118.371 120.300 -0.356 0.000 2.656 87 Y HA 0.827 5.377 4.550 -0.001 0.000 0.334 87 Y C -0.068 175.842 175.900 0.018 0.000 1.179 87 Y CA -0.328 57.707 58.100 -0.109 0.000 1.050 87 Y CB 1.121 39.574 38.460 -0.012 0.000 1.308 87 Y HN 1.749 nan 8.280 nan 0.000 0.456 88 S N 1.661 117.370 115.700 0.016 0.000 2.600 88 S HA 0.807 5.277 4.470 -0.001 0.000 0.300 88 S C -1.342 173.362 174.600 0.173 0.000 1.087 88 S CA -0.640 57.483 58.200 -0.128 0.000 0.965 88 S CB 1.911 65.041 63.200 -0.115 0.000 1.089 88 S HN 1.321 nan 8.310 nan 0.000 0.496 89 W N 0.210 121.492 121.300 -0.030 0.000 3.033 89 W HA 0.771 5.430 4.660 -0.001 0.000 0.336 89 W C -1.585 174.853 176.519 -0.135 0.000 1.173 89 W CA -0.848 56.474 57.345 -0.038 0.000 1.185 89 W CB 0.794 30.253 29.460 -0.003 0.000 1.425 89 W HN 0.731 nan 8.180 nan 0.000 0.536 90 E N 1.865 122.209 120.200 0.241 0.000 2.288 90 E HA 0.649 4.999 4.350 -0.001 0.000 0.268 90 E C -1.214 175.481 176.600 0.158 0.000 0.885 90 E CA -1.128 55.342 56.400 0.116 0.000 0.767 90 E CB 3.380 33.069 29.700 -0.019 0.000 1.220 90 E HN 0.395 nan 8.360 nan 0.000 0.427 91 R N 1.146 121.710 120.500 0.106 0.000 2.584 91 R HA 0.360 4.700 4.340 -0.001 0.000 0.276 91 R C -1.504 174.711 176.300 -0.142 0.000 1.046 91 R CA -0.491 55.577 56.100 -0.053 0.000 0.906 91 R CB 1.592 31.834 30.300 -0.096 0.000 1.215 91 R HN 0.733 nan 8.270 nan 0.000 0.449 92 S N 4.028 119.622 115.700 -0.177 0.000 2.489 92 S HA 0.562 5.032 4.470 -0.001 0.000 0.291 92 S C -0.162 174.282 174.600 -0.260 0.000 1.151 92 S CA -0.859 57.230 58.200 -0.185 0.000 1.082 92 S CB 1.445 64.572 63.200 -0.123 0.000 1.019 92 S HN 0.577 nan 8.310 nan 0.000 0.492 93 M N 3.646 123.084 119.600 -0.270 0.000 2.018 93 M HA 0.344 4.824 4.480 -0.001 0.000 0.311 93 M C -0.577 175.614 176.300 -0.182 0.000 0.928 93 M CA -0.389 54.713 55.300 -0.330 0.000 0.911 93 M CB 1.298 33.612 32.600 -0.476 0.000 1.447 93 M HN 0.667 nan 8.290 nan 0.000 0.407 94 N N 3.142 121.741 118.700 -0.168 0.000 2.527 94 N HA 0.255 4.995 4.740 -0.001 0.000 0.236 94 N C -1.686 173.747 175.510 -0.128 0.000 0.999 94 N CA -0.120 52.875 53.050 -0.091 0.000 0.935 94 N CB 0.501 38.953 38.487 -0.059 0.000 1.132 94 N HN 0.373 nan 8.380 nan 0.000 0.511 95 Y N 0.803 121.097 120.300 -0.009 0.000 2.301 95 Y HA 0.076 4.625 4.550 -0.001 0.000 0.328 95 Y C 1.913 177.782 175.900 -0.051 0.000 1.242 95 Y CA -0.362 57.701 58.100 -0.061 0.000 1.323 95 Y CB 0.940 39.407 38.460 0.012 0.000 1.266 95 Y HN 0.531 nan 8.280 nan 0.000 0.527 96 E N -0.261 119.981 120.200 0.071 0.000 2.338 96 E HA -0.191 4.159 4.350 -0.001 0.000 0.197 96 E C 0.311 177.002 176.600 0.152 0.000 1.007 96 E CA 1.402 57.858 56.400 0.094 0.000 0.849 96 E CB -0.168 29.583 29.700 0.085 0.000 0.774 96 E HN 0.753 nan 8.360 nan 0.000 0.506 97 D N -0.305 120.245 120.400 0.249 0.000 2.342 97 D HA 0.108 4.748 4.640 -0.001 0.000 0.221 97 D C 1.294 177.649 176.300 0.091 0.000 1.101 97 D CA 0.397 54.514 54.000 0.195 0.000 0.837 97 D CB 0.494 41.453 40.800 0.265 0.000 0.938 97 D HN 0.332 nan 8.370 nan 0.000 0.508 98 G N -0.528 108.304 108.800 0.053 0.000 2.213 98 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.236 98 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.236 98 G C 0.714 175.518 174.900 -0.159 0.000 0.991 98 G CA -0.101 44.980 45.100 -0.032 0.000 0.629 98 G HN 0.772 nan 8.290 nan 0.000 0.517 99 G N 0.187 108.813 108.800 -0.291 0.000 2.340 99 G HA2 0.478 4.438 3.960 -0.001 0.000 0.245 99 G HA3 0.478 4.438 3.960 -0.001 0.000 0.245 99 G C -0.086 174.520 174.900 -0.490 0.000 1.294 99 G CA 0.188 44.697 45.100 -0.984 0.000 0.896 99 G HN 0.779 nan 8.290 nan 0.000 0.522 100 I N 1.409 121.712 120.570 -0.445 0.000 2.499 100 I HA 0.231 4.401 4.170 -0.001 0.000 0.288 100 I C -0.542 175.556 176.117 -0.031 0.000 1.048 100 I CA -0.674 60.566 61.300 -0.100 0.000 1.062 100 I CB 2.282 40.221 38.000 -0.102 0.000 1.238 100 I HN 0.307 nan 8.210 nan 0.000 0.426 101 C N 4.692 124.030 119.300 0.063 0.000 2.322 101 C HA 0.487 4.947 4.460 -0.001 0.000 0.324 101 C C 0.008 174.825 174.990 -0.288 0.000 1.284 101 C CA -0.710 58.230 59.018 -0.129 0.000 1.606 101 C CB 0.546 28.244 27.740 -0.070 0.000 2.251 101 C HN 0.606 nan 8.230 nan 0.000 0.502 102 N N 1.749 120.234 118.700 -0.359 0.000 2.399 102 N HA 0.788 5.528 4.740 -0.001 0.000 0.295 102 N C -0.530 174.748 175.510 -0.387 0.000 1.048 102 N CA 0.025 52.895 53.050 -0.299 0.000 0.886 102 N CB 1.816 40.183 38.487 -0.199 0.000 1.185 102 N HN 0.894 nan 8.380 nan 0.000 0.487 103 A N 0.492 123.164 122.820 -0.246 0.000 2.539 103 A HA 0.814 5.133 4.320 -0.001 0.000 0.296 103 A C -0.547 176.926 177.584 -0.186 0.000 1.073 103 A CA -0.642 51.286 52.037 -0.181 0.000 0.700 103 A CB 1.142 20.127 19.000 -0.025 0.000 1.296 103 A HN 0.608 nan 8.150 nan 0.000 0.405 104 T N -0.706 113.629 114.554 -0.365 0.000 2.903 104 T HA 0.731 5.080 4.350 -0.001 0.000 0.299 104 T C -1.119 173.039 174.700 -0.904 0.000 1.093 104 T CA -0.811 60.923 62.100 -0.610 0.000 1.002 104 T CB 1.845 70.499 68.868 -0.357 0.000 1.127 104 T HN 0.680 nan 8.240 nan 0.000 0.488 105 N N 0.924 118.836 118.700 -1.314 0.000 2.454 105 N HA 0.365 5.105 4.740 -0.001 0.000 0.291 105 N C -2.249 172.813 175.510 -0.747 0.000 1.079 105 N CA -0.437 51.984 53.050 -1.049 0.000 0.893 105 N CB 2.252 39.918 38.487 -1.368 0.000 1.512 105 N HN 0.834 nan 8.380 nan 0.000 0.497 106 D N 3.157 123.313 120.400 -0.407 0.000 2.373 106 D HA 0.395 5.034 4.640 -0.001 0.000 0.227 106 D C -0.458 175.744 176.300 -0.163 0.000 1.091 106 D CA -0.212 53.628 54.000 -0.266 0.000 0.840 106 D CB 0.507 41.215 40.800 -0.155 0.000 1.060 106 D HN 0.462 nan 8.370 nan 0.000 0.502 107 I N 3.867 124.316 120.570 -0.203 0.000 2.328 107 I HA 0.270 4.439 4.170 -0.001 0.000 0.287 107 I C 0.555 176.778 176.117 0.177 0.000 1.012 107 I CA -0.458 60.855 61.300 0.022 0.000 1.195 107 I CB 1.438 39.375 38.000 -0.105 0.000 1.350 107 I HN 0.344 nan 8.210 nan 0.000 0.464 108 T N 3.522 118.248 114.554 0.286 0.000 2.940 108 T HA 0.707 5.056 4.350 -0.001 0.000 0.288 108 T C -0.736 174.192 174.700 0.381 0.000 1.045 108 T CA -0.871 61.398 62.100 0.282 0.000 1.018 108 T CB 2.233 71.190 68.868 0.149 0.000 1.151 108 T HN 0.245 nan 8.240 nan 0.000 0.529 109 L N 1.774 123.172 121.223 0.290 0.000 2.342 109 L HA 0.552 4.892 4.340 -0.001 0.000 0.276 109 L C -1.264 175.643 176.870 0.061 0.000 0.997 109 L CA -0.356 54.568 54.840 0.141 0.000 0.838 109 L CB 1.294 43.434 42.059 0.136 0.000 1.224 109 L HN 0.814 nan 8.230 nan 0.000 0.416 110 D N 4.326 124.736 120.400 0.017 0.000 2.473 110 D HA 0.575 5.215 4.640 -0.001 0.000 0.226 110 D C 0.822 177.107 176.300 -0.026 0.000 1.089 110 D CA 1.015 55.020 54.000 0.008 0.000 0.883 110 D CB 0.831 41.642 40.800 0.018 0.000 1.029 110 D HN 0.835 nan 8.370 nan 0.000 0.517 111 G N 3.565 112.350 108.800 -0.024 0.000 2.557 111 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.292 111 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.292 111 G C 0.744 175.598 174.900 -0.078 0.000 1.162 111 G CA 0.591 45.669 45.100 -0.037 0.000 0.964 111 G HN 0.683 nan 8.290 nan 0.000 0.541 112 D N -0.726 119.617 120.400 -0.095 0.000 2.462 112 D HA 0.502 5.142 4.640 -0.001 0.000 0.221 112 D C 0.679 176.847 176.300 -0.220 0.000 1.173 112 D CA 1.208 55.118 54.000 -0.151 0.000 0.831 112 D CB 0.010 40.759 40.800 -0.086 0.000 1.001 112 D HN 1.128 nan 8.370 nan 0.000 0.499 113 C N 0.610 119.795 119.300 -0.192 0.000 2.345 113 C HA 0.709 5.169 4.460 -0.001 0.000 0.323 113 C C -0.420 174.470 174.990 -0.166 0.000 1.276 113 C CA -0.885 58.041 59.018 -0.153 0.000 1.543 113 C CB -1.014 26.692 27.740 -0.057 0.000 2.211 113 C HN 0.488 nan 8.230 nan 0.000 0.493 114 Y N 5.773 126.087 120.300 0.022 0.000 2.425 114 Y HA 0.446 4.996 4.550 -0.001 0.000 0.331 114 Y C 0.838 176.741 175.900 0.005 0.000 1.157 114 Y CA -0.209 57.934 58.100 0.073 0.000 1.372 114 Y CB 0.422 38.987 38.460 0.174 0.000 1.253 114 Y HN 0.398 nan 8.280 nan 0.000 0.536 115 I N 4.683 125.418 120.570 0.274 0.000 2.382 115 I HA 0.164 4.334 4.170 -0.001 0.000 0.286 115 I C -0.964 175.369 176.117 0.360 0.000 1.002 115 I CA -1.418 59.992 61.300 0.183 0.000 1.135 115 I CB 0.572 38.652 38.000 0.133 0.000 1.288 115 I HN 0.438 nan 8.210 nan 0.000 0.448 116 Y N 3.733 124.110 120.300 0.129 0.000 2.328 116 Y HA 0.386 4.935 4.550 -0.001 0.000 0.337 116 Y C 0.700 176.622 175.900 0.037 0.000 1.008 116 Y CA -1.510 56.637 58.100 0.079 0.000 1.129 116 Y CB 1.037 39.570 38.460 0.121 0.000 1.185 116 Y HN 0.515 nan 8.280 nan 0.000 0.476 117 E N 4.420 124.696 120.200 0.126 0.000 2.073 117 E HA 0.487 4.837 4.350 -0.001 0.000 0.269 117 E C -1.340 175.232 176.600 -0.046 0.000 0.917 117 E CA -0.262 56.160 56.400 0.037 0.000 0.757 117 E CB 0.518 30.216 29.700 -0.004 0.000 1.111 117 E HN 0.631 nan 8.360 nan 0.000 0.410 118 I N 3.731 124.296 120.570 -0.008 0.000 2.404 118 I HA 0.409 4.578 4.170 -0.001 0.000 0.293 118 I C -0.202 175.876 176.117 -0.066 0.000 0.992 118 I CA -0.904 60.353 61.300 -0.072 0.000 1.149 118 I CB 1.698 39.711 38.000 0.021 0.000 1.315 118 I HN 0.326 nan 8.210 nan 0.000 0.446 119 R N 5.652 126.084 120.500 -0.114 0.000 2.494 119 R HA 0.584 4.924 4.340 -0.001 0.000 0.305 119 R C -1.947 174.339 176.300 -0.024 0.000 0.959 119 R CA -0.480 55.572 56.100 -0.081 0.000 0.864 119 R CB 1.148 31.380 30.300 -0.112 0.000 1.159 119 R HN 0.456 nan 8.270 nan 0.000 0.446 120 F N 3.397 123.255 119.950 -0.153 0.000 2.557 120 F HA 0.500 5.027 4.527 -0.001 0.000 0.316 120 F C -1.433 174.326 175.800 -0.069 0.000 1.141 120 F CA -0.599 57.343 58.000 -0.095 0.000 0.922 120 F CB 1.956 40.929 39.000 -0.045 0.000 1.194 120 F HN 0.530 nan 8.300 nan 0.000 0.443 121 D N 4.631 124.818 120.400 -0.356 0.000 2.602 121 D HA 0.346 4.986 4.640 -0.001 0.000 0.245 121 D C -0.674 175.504 176.300 -0.204 0.000 1.325 121 D CA -0.374 53.539 54.000 -0.145 0.000 0.952 121 D CB 2.062 42.799 40.800 -0.105 0.000 1.317 121 D HN 0.771 nan 8.370 nan 0.000 0.577 122 G N 0.560 109.367 108.800 0.011 0.000 2.415 122 G HA2 0.630 4.590 3.960 -0.001 0.000 0.327 122 G HA3 0.630 4.590 3.960 -0.001 0.000 0.327 122 G C -0.121 174.881 174.900 0.170 0.000 1.182 122 G CA -0.587 44.603 45.100 0.150 0.000 0.924 122 G HN 0.314 nan 8.290 nan 0.000 0.470 123 V N -0.248 119.708 119.914 0.070 0.000 3.078 123 V HA 0.697 4.817 4.120 -0.001 0.000 0.311 123 V C 0.194 176.205 176.094 -0.139 0.000 1.138 123 V CA -1.220 61.088 62.300 0.014 0.000 1.007 123 V CB 1.868 33.679 31.823 -0.020 0.000 1.045 123 V HN 0.737 nan 8.190 nan 0.000 0.432 124 N N -0.345 118.316 118.700 -0.065 0.000 2.747 124 N HA -0.183 4.556 4.740 -0.001 0.000 0.249 124 N C -0.783 174.617 175.510 -0.183 0.000 1.107 124 N CA 1.097 54.082 53.050 -0.109 0.000 0.707 124 N CB -1.538 36.872 38.487 -0.128 0.000 1.054 124 N HN 0.755 nan 8.380 nan 0.000 0.555 125 F N 1.251 121.204 119.950 0.005 0.000 2.445 125 F HA 0.298 4.825 4.527 -0.001 0.000 0.359 125 F C -1.376 174.419 175.800 -0.009 0.000 1.101 125 F CA -1.814 56.181 58.000 -0.008 0.000 1.177 125 F CB 0.481 39.454 39.000 -0.045 0.000 1.110 125 F HN -0.143 nan 8.300 nan 0.000 0.522 126 P HA 0.053 nan 4.420 nan 0.000 0.268 126 P C 0.162 177.503 177.300 0.069 0.000 1.204 126 P CA 0.088 63.237 63.100 0.082 0.000 0.768 126 P CB 0.973 32.707 31.700 0.056 0.000 0.842 127 A N 3.850 126.697 122.820 0.045 0.000 1.978 127 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 127 A C 1.498 179.081 177.584 -0.001 0.000 1.170 127 A CA 1.783 53.834 52.037 0.023 0.000 0.636 127 A CB -1.021 17.990 19.000 0.019 0.000 0.810 127 A HN 0.696 nan 8.150 nan 0.000 0.448 128 N N 0.001 118.700 118.700 -0.003 0.000 2.314 128 N HA 0.192 4.931 4.740 -0.001 0.000 0.200 128 N C 0.626 176.111 175.510 -0.042 0.000 1.135 128 N CA 0.592 53.630 53.050 -0.020 0.000 0.835 128 N CB -0.571 37.909 38.487 -0.013 0.000 0.989 128 N HN 0.257 nan 8.380 nan 0.000 0.478 129 G N 0.891 109.664 108.800 -0.045 0.000 2.547 129 G HA2 0.332 4.292 3.960 -0.001 0.000 0.291 129 G HA3 0.332 4.292 3.960 -0.001 0.000 0.291 129 G C -1.513 173.280 174.900 -0.179 0.000 1.211 129 G CA -1.284 43.756 45.100 -0.100 0.000 0.950 129 G HN -0.017 nan 8.290 nan 0.000 0.504 130 P HA -0.063 nan 4.420 nan 0.000 0.223 130 P C 1.813 178.928 177.300 -0.308 0.000 1.151 130 P CA 0.467 63.355 63.100 -0.352 0.000 0.787 130 P CB 0.220 31.582 31.700 -0.564 0.000 0.788 131 V N 0.063 119.784 119.914 -0.322 0.000 2.283 131 V HA -0.164 3.956 4.120 -0.001 0.000 0.243 131 V C 2.602 178.562 176.094 -0.224 0.000 1.039 131 V CA 1.671 63.782 62.300 -0.315 0.000 1.016 131 V CB -1.060 30.425 31.823 -0.564 0.000 0.650 131 V HN 0.010 nan 8.190 nan 0.000 0.449 132 M N -0.470 119.032 119.600 -0.164 0.000 2.394 132 M HA -0.056 4.423 4.480 -0.001 0.000 0.264 132 M C 1.851 178.097 176.300 -0.091 0.000 1.073 132 M CA 1.296 56.540 55.300 -0.093 0.000 1.111 132 M CB -1.031 31.547 32.600 -0.036 0.000 1.401 132 M HN 0.420 nan 8.290 nan 0.000 0.448 133 Q N 0.320 120.056 119.800 -0.108 0.000 2.280 133 Q HA 0.094 4.434 4.340 -0.001 0.000 0.201 133 Q C -0.347 175.587 176.000 -0.110 0.000 0.890 133 Q CA -0.172 55.574 55.803 -0.096 0.000 0.947 133 Q CB 0.326 29.012 28.738 -0.086 0.000 1.081 133 Q HN 0.389 nan 8.270 nan 0.000 0.502 134 K N 0.821 121.137 120.400 -0.139 0.000 3.257 134 K HA -0.221 4.099 4.320 -0.001 0.000 0.270 134 K C -0.086 176.436 176.600 -0.130 0.000 0.984 134 K CA 0.440 56.635 56.287 -0.153 0.000 0.739 134 K CB -0.948 31.465 32.500 -0.146 0.000 1.351 134 K HN 0.291 nan 8.250 nan 0.000 0.463 135 R N 0.057 120.470 120.500 -0.144 0.000 2.507 135 R HA 0.017 4.357 4.340 -0.001 0.000 0.298 135 R C 0.595 176.819 176.300 -0.127 0.000 0.999 135 R CA 0.356 56.382 56.100 -0.122 0.000 1.082 135 R CB 0.465 30.691 30.300 -0.125 0.000 1.246 135 R HN 0.414 nan 8.270 nan 0.000 0.553 136 T N -2.779 111.687 114.554 -0.145 0.000 2.909 136 T HA 0.301 4.651 4.350 -0.001 0.000 0.289 136 T C 1.251 175.885 174.700 -0.110 0.000 1.005 136 T CA -0.726 61.288 62.100 -0.143 0.000 1.084 136 T CB 2.113 70.868 68.868 -0.189 0.000 0.975 136 T HN -0.206 nan 8.240 nan 0.000 0.509 137 V N 1.770 121.629 119.914 -0.092 0.000 2.599 137 V HA 0.331 4.451 4.120 -0.001 0.000 0.237 137 V C 0.690 176.773 176.094 -0.019 0.000 1.081 137 V CA 1.057 63.334 62.300 -0.039 0.000 1.107 137 V CB -0.602 31.206 31.823 -0.025 0.000 0.808 137 V HN 1.156 nan 8.190 nan 0.000 0.486 138 K N -1.652 118.728 120.400 -0.035 0.000 2.642 138 K HA 0.244 4.563 4.320 -0.001 0.000 0.290 138 K C -2.099 174.507 176.600 0.011 0.000 1.006 138 K CA -0.858 55.445 56.287 0.025 0.000 0.869 138 K CB 0.727 33.310 32.500 0.139 0.000 1.499 138 K HN 0.036 nan 8.250 nan 0.000 0.403 139 W N 1.935 123.344 121.300 0.181 0.000 2.218 139 W HA 0.209 4.869 4.660 -0.000 0.000 0.326 139 W C 0.460 177.095 176.519 0.194 0.000 1.276 139 W CA -0.210 57.240 57.345 0.175 0.000 1.210 139 W CB 0.738 30.290 29.460 0.153 0.000 1.143 139 W HN 0.314 nan 8.180 nan 0.000 0.563 140 E N 3.923 124.378 120.200 0.424 0.000 2.392 140 E HA 0.124 4.474 4.350 -0.001 0.000 0.259 140 E C -1.823 174.911 176.600 0.223 0.000 1.108 140 E CA -1.520 55.042 56.400 0.270 0.000 0.916 140 E CB -0.244 29.562 29.700 0.178 0.000 0.989 140 E HN 0.067 nan 8.360 nan 0.000 0.432 141 P HA -0.029 nan 4.420 nan 0.000 0.269 141 P C -0.438 176.880 177.300 0.031 0.000 1.217 141 P CA 0.076 63.188 63.100 0.020 0.000 0.783 141 P CB 0.598 32.159 31.700 -0.231 0.000 0.898 142 S N -0.649 115.083 115.700 0.052 0.000 2.638 142 S HA 0.642 5.112 4.470 -0.001 0.000 0.274 142 S C -0.992 173.649 174.600 0.068 0.000 1.157 142 S CA -0.639 57.573 58.200 0.020 0.000 0.826 142 S CB 1.312 64.472 63.200 -0.066 0.000 1.139 142 S HN 0.303 nan 8.310 nan 0.000 0.474 143 T N 1.471 116.057 114.554 0.053 0.000 2.864 143 T HA 0.437 4.787 4.350 -0.001 0.000 0.299 143 T C -0.807 173.958 174.700 0.109 0.000 1.011 143 T CA -0.431 61.728 62.100 0.098 0.000 0.975 143 T CB 1.109 70.024 68.868 0.079 0.000 0.962 143 T HN 0.714 nan 8.240 nan 0.000 0.448 144 E N 2.587 122.875 120.200 0.147 0.000 2.313 144 E HA 0.288 4.638 4.350 -0.001 0.000 0.276 144 E C -0.709 175.919 176.600 0.046 0.000 1.031 144 E CA -0.720 55.739 56.400 0.099 0.000 0.857 144 E CB 0.537 30.338 29.700 0.168 0.000 1.040 144 E HN 0.180 nan 8.360 nan 0.000 0.408 145 K N 3.689 124.100 120.400 0.019 0.000 2.263 145 K HA 0.341 4.661 4.320 -0.001 0.000 0.272 145 K C -1.165 175.278 176.600 -0.261 0.000 1.033 145 K CA -0.349 55.861 56.287 -0.128 0.000 0.884 145 K CB 0.938 33.481 32.500 0.072 0.000 1.107 145 K HN 0.332 nan 8.250 nan 0.000 0.460 146 L N 4.981 125.802 121.223 -0.670 0.000 2.313 146 L HA 0.546 4.885 4.340 -0.001 0.000 0.283 146 L C -0.954 175.534 176.870 -0.638 0.000 1.013 146 L CA -0.757 53.708 54.840 -0.624 0.000 0.816 146 L CB 0.584 42.150 42.059 -0.822 0.000 1.236 146 L HN 0.575 nan 8.230 nan 0.000 0.419 147 Y N 0.748 120.795 120.300 -0.422 0.000 2.544 147 Y HA 0.777 5.326 4.550 -0.001 0.000 0.342 147 Y C -0.878 174.949 175.900 -0.121 0.000 1.062 147 Y CA -1.622 56.351 58.100 -0.212 0.000 1.023 147 Y CB 0.899 39.360 38.460 0.002 0.000 1.308 147 Y HN 0.144 nan 8.280 nan 0.000 0.457 148 V N 3.933 123.844 119.914 -0.004 0.000 2.686 148 V HA 0.474 4.594 4.120 -0.001 0.000 0.295 148 V C -0.084 176.019 176.094 0.014 0.000 1.055 148 V CA -0.273 61.983 62.300 -0.073 0.000 1.050 148 V CB 1.156 32.959 31.823 -0.033 0.000 0.984 148 V HN 0.856 nan 8.190 nan 0.000 0.482 149 R N 2.831 123.301 120.500 -0.052 0.000 2.535 149 R HA 0.312 4.652 4.340 -0.001 0.000 0.274 149 R C -1.053 175.238 176.300 -0.016 0.000 1.090 149 R CA -0.509 55.596 56.100 0.009 0.000 0.930 149 R CB 1.173 31.503 30.300 0.049 0.000 1.223 149 R HN 0.812 nan 8.270 nan 0.000 0.441 150 D N 3.293 123.696 120.400 0.005 0.000 2.708 150 D HA -0.184 4.456 4.640 -0.001 0.000 0.236 150 D C 0.685 176.984 176.300 -0.001 0.000 1.146 150 D CA 1.984 55.985 54.000 0.002 0.000 0.662 150 D CB -1.041 39.760 40.800 0.001 0.000 1.059 150 D HN 1.084 nan 8.370 nan 0.000 0.428 151 G N -2.216 106.583 108.800 -0.001 0.000 2.184 151 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.264 151 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.264 151 G C 0.485 175.397 174.900 0.020 0.000 0.975 151 G CA 1.240 46.347 45.100 0.011 0.000 0.642 151 G HN 1.293 nan 8.290 nan 0.000 0.536 152 V N -3.028 116.870 119.914 -0.027 0.000 3.164 152 V HA 0.936 5.056 4.120 -0.001 0.000 0.313 152 V C -0.043 175.895 176.094 -0.259 0.000 1.188 152 V CA -1.427 60.829 62.300 -0.073 0.000 1.058 152 V CB 2.029 33.846 31.823 -0.010 0.000 1.110 152 V HN 0.778 nan 8.190 nan 0.000 0.453 153 L N 1.898 122.849 121.223 -0.454 0.000 2.307 153 L HA 0.673 5.013 4.340 -0.001 0.000 0.284 153 L C -0.215 176.499 176.870 -0.260 0.000 1.023 153 L CA -0.197 54.337 54.840 -0.511 0.000 0.810 153 L CB 1.208 42.680 42.059 -0.978 0.000 1.231 153 L HN 0.732 nan 8.230 nan 0.000 0.423 154 K N 3.501 123.635 120.400 -0.444 0.000 2.156 154 K HA 0.795 5.114 4.320 -0.001 0.000 0.254 154 K C -0.399 175.949 176.600 -0.419 0.000 0.950 154 K CA -0.628 55.335 56.287 -0.540 0.000 0.849 154 K CB 1.949 33.811 32.500 -1.063 0.000 1.100 154 K HN 0.801 nan 8.250 nan 0.000 0.434 155 G N 2.130 110.835 108.800 -0.158 0.000 2.723 155 G HA2 0.393 4.352 3.960 -0.001 0.000 0.295 155 G HA3 0.393 4.352 3.960 -0.001 0.000 0.295 155 G C -1.313 173.592 174.900 0.009 0.000 1.464 155 G CA -0.471 44.636 45.100 0.011 0.000 1.012 155 G HN 0.336 nan 8.290 nan 0.000 0.522 156 D N 0.630 121.078 120.400 0.081 0.000 2.362 156 D HA 0.575 5.214 4.640 -0.001 0.000 0.247 156 D C -0.798 175.536 176.300 0.056 0.000 1.050 156 D CA -0.363 53.693 54.000 0.093 0.000 0.839 156 D CB 2.786 43.687 40.800 0.168 0.000 1.283 156 D HN 0.323 nan 8.370 nan 0.000 0.477 157 V N 2.411 122.334 119.914 0.015 0.000 2.733 157 V HA 0.299 4.419 4.120 -0.001 0.000 0.306 157 V C -1.341 174.663 176.094 -0.149 0.000 1.084 157 V CA -0.795 61.459 62.300 -0.076 0.000 0.905 157 V CB 1.988 33.714 31.823 -0.161 0.000 1.010 157 V HN 0.388 nan 8.190 nan 0.000 0.424 158 N N 7.343 125.975 118.700 -0.113 0.000 2.405 158 N HA 0.355 5.095 4.740 -0.001 0.000 0.260 158 N C -0.481 174.912 175.510 -0.195 0.000 1.152 158 N CA 0.040 53.019 53.050 -0.119 0.000 0.948 158 N CB 0.901 39.353 38.487 -0.059 0.000 1.111 158 N HN 0.577 nan 8.380 nan 0.000 0.485 159 M N 1.148 120.593 119.600 -0.259 0.000 2.644 159 M HA 0.640 5.120 4.480 -0.001 0.000 0.316 159 M C -0.254 176.099 176.300 0.089 0.000 1.200 159 M CA -0.978 54.175 55.300 -0.245 0.000 0.944 159 M CB 1.791 33.897 32.600 -0.823 0.000 1.691 159 M HN 0.415 nan 8.290 nan 0.000 0.471 160 A N 2.691 125.693 122.820 0.304 0.000 2.437 160 A HA 0.739 5.058 4.320 -0.001 0.000 0.293 160 A C -1.469 176.336 177.584 0.368 0.000 1.038 160 A CA -0.643 51.577 52.037 0.304 0.000 0.708 160 A CB 1.249 20.343 19.000 0.157 0.000 1.251 160 A HN 0.805 nan 8.150 nan 0.000 0.409 161 L N 2.725 124.045 121.223 0.161 0.000 2.264 161 L HA 0.406 4.746 4.340 -0.001 0.000 0.289 161 L C 0.944 177.858 176.870 0.073 0.000 1.044 161 L CA -0.454 54.352 54.840 -0.057 0.000 0.807 161 L CB 1.730 43.635 42.059 -0.256 0.000 1.192 161 L HN 0.860 nan 8.230 nan 0.000 0.425 162 S N 4.300 119.998 115.700 -0.003 0.000 2.549 162 S HA 0.502 4.972 4.470 -0.001 0.000 0.279 162 S C -0.346 174.149 174.600 -0.176 0.000 1.321 162 S CA -0.722 57.321 58.200 -0.261 0.000 1.054 162 S CB 0.694 63.788 63.200 -0.176 0.000 0.899 162 S HN 0.431 nan 8.310 nan 0.000 0.497 163 L N 1.901 123.001 121.223 -0.205 0.000 2.331 163 L HA 0.452 4.791 4.340 -0.001 0.000 0.275 163 L C 0.557 177.365 176.870 -0.104 0.000 1.022 163 L CA -0.956 53.810 54.840 -0.124 0.000 0.812 163 L CB 1.057 43.058 42.059 -0.096 0.000 1.257 163 L HN 0.649 nan 8.230 nan 0.000 0.435 164 E N 1.718 121.869 120.200 -0.080 0.000 2.415 164 E HA 0.107 4.457 4.350 -0.001 0.000 0.263 164 E C 0.918 177.487 176.600 -0.053 0.000 0.995 164 E CA 0.934 57.300 56.400 -0.057 0.000 0.915 164 E CB 0.780 30.451 29.700 -0.049 0.000 0.951 164 E HN 0.873 nan 8.360 nan 0.000 0.449 165 G N 2.225 111.000 108.800 -0.041 0.000 2.175 165 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.244 165 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.244 165 G C 0.570 175.451 174.900 -0.032 0.000 0.982 165 G CA 0.093 45.174 45.100 -0.032 0.000 0.641 165 G HN 1.209 nan 8.290 nan 0.000 0.527 166 G N -1.651 107.118 108.800 -0.052 0.000 2.612 166 G HA2 0.556 4.516 3.960 -0.001 0.000 0.686 166 G HA3 0.556 4.516 3.960 -0.001 0.000 0.686 166 G C 0.999 175.858 174.900 -0.068 0.000 1.274 166 G CA 0.965 46.032 45.100 -0.056 0.000 0.849 166 G HN 2.649 nan 8.290 nan 0.000 0.595 167 G N -0.587 108.174 108.800 -0.066 0.000 2.757 167 G HA2 0.394 4.354 3.960 -0.001 0.000 0.638 167 G HA3 0.394 4.354 3.960 -0.001 0.000 0.638 167 G C -0.558 174.246 174.900 -0.161 0.000 1.344 167 G CA 0.662 45.758 45.100 -0.006 0.000 0.855 167 G HN 2.072 nan 8.290 nan 0.000 0.537 168 H N -1.685 117.434 119.070 0.082 0.000 2.865 168 H HA 0.654 5.210 4.556 -0.001 0.000 0.372 168 H C -1.050 174.392 175.328 0.191 0.000 1.173 168 H CA -0.413 55.703 56.048 0.113 0.000 1.147 168 H CB 1.924 31.741 29.762 0.091 0.000 1.805 168 H HN 0.762 nan 8.280 nan 0.000 0.553 169 Y N 1.976 122.380 120.300 0.173 0.000 2.338 169 Y HA 0.409 4.959 4.550 -0.000 0.000 0.328 169 Y C -0.925 175.110 175.900 0.226 0.000 0.965 169 Y CA -0.950 57.246 58.100 0.161 0.000 1.208 169 Y CB 0.570 39.093 38.460 0.105 0.000 1.132 169 Y HN 0.470 nan 8.280 nan 0.000 0.469 170 R N 4.230 124.717 120.500 -0.021 0.000 2.459 170 R HA 0.534 4.873 4.340 -0.001 0.000 0.281 170 R C -1.134 175.072 176.300 -0.157 0.000 1.050 170 R CA -0.321 55.757 56.100 -0.036 0.000 1.055 170 R CB 1.313 31.620 30.300 0.012 0.000 1.045 170 R HN 0.794 nan 8.270 nan 0.000 0.495 171 C N 2.110 121.354 119.300 -0.095 0.000 2.686 171 C HA 0.363 4.822 4.460 -0.001 0.000 0.318 171 C C -1.418 173.520 174.990 -0.087 0.000 1.160 171 C CA -0.690 58.200 59.018 -0.213 0.000 1.396 171 C CB 1.483 29.001 27.740 -0.371 0.000 1.924 171 C HN 0.688 nan 8.230 nan 0.000 0.471 172 D N 4.337 124.706 120.400 -0.051 0.000 2.373 172 D HA 0.422 5.062 4.640 -0.001 0.000 0.227 172 D C -0.596 175.793 176.300 0.148 0.000 1.091 172 D CA 0.039 54.050 54.000 0.019 0.000 0.840 172 D CB 0.690 41.486 40.800 -0.008 0.000 1.060 172 D HN 0.319 nan 8.370 nan 0.000 0.502 173 F N 1.831 121.670 119.950 -0.185 0.000 2.410 173 F HA 0.345 4.871 4.527 -0.001 0.000 0.348 173 F C 0.976 176.688 175.800 -0.147 0.000 1.106 173 F CA -0.559 57.322 58.000 -0.199 0.000 1.163 173 F CB 0.923 39.770 39.000 -0.256 0.000 1.129 173 F HN -0.098 nan 8.300 nan 0.000 0.516 174 K N 2.341 122.730 120.400 -0.018 0.000 2.545 174 K HA 0.503 4.823 4.320 -0.001 0.000 0.252 174 K C -0.984 175.530 176.600 -0.143 0.000 0.948 174 K CA -0.601 55.656 56.287 -0.049 0.000 0.827 174 K CB 2.094 34.575 32.500 -0.032 0.000 1.128 174 K HN 0.523 nan 8.250 nan 0.000 0.429 175 T N 1.230 115.662 114.554 -0.203 0.000 2.856 175 T HA 0.401 4.751 4.350 -0.001 0.000 0.283 175 T C -0.453 173.993 174.700 -0.423 0.000 1.008 175 T CA -0.620 61.251 62.100 -0.382 0.000 0.997 175 T CB 1.724 70.198 68.868 -0.656 0.000 0.992 175 T HN 0.331 nan 8.240 nan 0.000 0.454 176 T N 2.874 117.202 114.554 -0.376 0.000 2.792 176 T HA 0.511 4.860 4.350 -0.001 0.000 0.280 176 T C -1.174 173.392 174.700 -0.222 0.000 0.990 176 T CA -0.534 61.405 62.100 -0.268 0.000 0.960 176 T CB 0.330 69.126 68.868 -0.121 0.000 0.939 176 T HN 0.421 nan 8.240 nan 0.000 0.439 177 Y N 1.867 122.216 120.300 0.082 0.000 2.341 177 Y HA 0.542 5.091 4.550 -0.001 0.000 0.337 177 Y C 0.633 176.669 175.900 0.227 0.000 1.014 177 Y CA -1.000 57.264 58.100 0.274 0.000 1.111 177 Y CB 1.368 39.999 38.460 0.285 0.000 1.194 177 Y HN 0.349 nan 8.280 nan 0.000 0.462 178 K N 2.546 123.249 120.400 0.505 0.000 2.604 178 K HA 0.661 4.980 4.320 -0.001 0.000 0.247 178 K C -0.752 176.038 176.600 0.315 0.000 0.956 178 K CA -0.677 55.817 56.287 0.345 0.000 0.896 178 K CB 1.733 34.339 32.500 0.178 0.000 1.131 178 K HN 0.771 nan 8.250 nan 0.000 0.440 179 A N 2.429 125.376 122.820 0.211 0.000 2.445 179 A HA 0.084 4.404 4.320 -0.001 0.000 0.242 179 A C 0.470 178.031 177.584 -0.039 0.000 1.075 179 A CA 0.056 52.051 52.037 -0.070 0.000 0.777 179 A CB 0.261 18.977 19.000 -0.474 0.000 1.013 179 A HN 0.792 nan 8.150 nan 0.000 0.493 180 K N 0.249 120.604 120.400 -0.074 0.000 2.444 180 K HA 0.045 4.365 4.320 -0.001 0.000 0.193 180 K C 0.148 176.705 176.600 -0.072 0.000 1.024 180 K CA 0.742 56.993 56.287 -0.061 0.000 1.077 180 K CB -0.088 32.371 32.500 -0.067 0.000 0.833 180 K HN 0.768 nan 8.250 nan 0.000 0.517 181 K N -1.825 118.513 120.400 -0.104 0.000 2.533 181 K HA 0.301 4.621 4.320 -0.001 0.000 0.272 181 K C -0.827 175.705 176.600 -0.114 0.000 0.985 181 K CA -0.980 55.252 56.287 -0.092 0.000 0.876 181 K CB 1.490 33.938 32.500 -0.087 0.000 1.452 181 K HN -0.315 nan 8.250 nan 0.000 0.439 182 V N 2.312 122.176 119.914 -0.084 0.000 2.485 182 V HA 0.171 4.290 4.120 -0.001 0.000 0.287 182 V C 0.273 176.298 176.094 -0.115 0.000 1.022 182 V CA -0.155 62.096 62.300 -0.081 0.000 1.067 182 V CB 0.276 32.070 31.823 -0.047 0.000 0.967 182 V HN 0.583 nan 8.190 nan 0.000 0.479 183 V N 2.600 122.420 119.914 -0.156 0.000 3.113 183 V HA 0.595 4.714 4.120 -0.001 0.000 0.316 183 V C -0.261 175.764 176.094 -0.115 0.000 1.125 183 V CA -1.152 61.033 62.300 -0.191 0.000 1.026 183 V CB 1.769 33.363 31.823 -0.381 0.000 1.080 183 V HN 0.738 nan 8.190 nan 0.000 0.444 184 Q N 0.726 120.464 119.800 -0.103 0.000 2.332 184 Q HA 0.451 4.791 4.340 -0.001 0.000 0.263 184 Q C -1.086 174.907 176.000 -0.013 0.000 0.979 184 Q CA -0.225 55.547 55.803 -0.052 0.000 0.885 184 Q CB 0.857 29.562 28.738 -0.056 0.000 1.218 184 Q HN 0.723 nan 8.270 nan 0.000 0.405 185 L N 6.961 128.194 121.223 0.018 0.000 2.292 185 L HA 0.488 4.828 4.340 -0.001 0.000 0.284 185 L C -1.910 174.964 176.870 0.006 0.000 1.065 185 L CA -2.046 52.820 54.840 0.043 0.000 0.806 185 L CB 0.969 43.046 42.059 0.030 0.000 1.175 185 L HN 0.626 nan 8.230 nan 0.000 0.431 186 P HA 0.219 nan 4.420 nan 0.000 0.279 186 P C -1.104 176.226 177.300 0.050 0.000 1.252 186 P CA -0.621 62.477 63.100 -0.003 0.000 0.811 186 P CB 1.050 32.736 31.700 -0.023 0.000 1.035 187 D N -0.265 120.176 120.400 0.068 0.000 2.398 187 D HA 0.055 4.695 4.640 -0.001 0.000 0.247 187 D C -0.056 176.351 176.300 0.179 0.000 1.227 187 D CA 0.060 54.125 54.000 0.109 0.000 0.980 187 D CB 0.072 40.926 40.800 0.090 0.000 1.106 187 D HN 0.340 nan 8.370 nan 0.000 0.493 188 Y N 1.898 122.207 120.300 0.015 0.000 2.805 188 Y HA -0.057 4.492 4.550 -0.001 0.000 0.331 188 Y C 0.811 176.601 175.900 -0.182 0.000 1.241 188 Y CA 0.929 58.971 58.100 -0.096 0.000 1.546 188 Y CB -0.078 38.305 38.460 -0.128 0.000 1.248 188 Y HN 0.332 nan 8.280 nan 0.000 0.559 189 H N 3.572 122.202 119.070 -0.733 0.000 2.928 189 H HA 0.499 5.055 4.556 -0.001 0.000 0.285 189 H C -1.961 172.675 175.328 -1.153 0.000 1.438 189 H CA -1.296 54.279 56.048 -0.790 0.000 1.176 189 H CB 0.864 30.444 29.762 -0.304 0.000 1.864 189 H HN 0.474 nan 8.280 nan 0.000 0.567 190 F N -0.403 119.339 119.950 -0.348 0.000 2.576 190 F HA 0.561 5.088 4.527 -0.000 0.000 0.313 190 F C -0.463 175.069 175.800 -0.447 0.000 1.078 190 F CA -1.080 56.616 58.000 -0.507 0.000 0.921 190 F CB 2.518 41.080 39.000 -0.729 0.000 1.232 190 F HN 0.257 nan 8.300 nan 0.000 0.459 191 V N 1.772 121.606 119.914 -0.134 0.000 2.443 191 V HA 0.299 4.418 4.120 -0.001 0.000 0.293 191 V C -0.982 174.999 176.094 -0.189 0.000 1.021 191 V CA -0.855 61.314 62.300 -0.218 0.000 0.848 191 V CB 1.550 33.192 31.823 -0.303 0.000 0.998 191 V HN 0.601 nan 8.190 nan 0.000 0.424 192 D N 3.567 123.896 120.400 -0.118 0.000 2.350 192 D HA 0.358 4.998 4.640 -0.001 0.000 0.249 192 D C -0.136 175.992 176.300 -0.287 0.000 1.119 192 D CA 0.262 54.213 54.000 -0.082 0.000 0.886 192 D CB 0.556 41.346 40.800 -0.016 0.000 1.195 192 D HN 0.500 nan 8.370 nan 0.000 0.437 193 H N 1.079 120.142 119.070 -0.012 0.000 2.690 193 H HA 0.356 4.912 4.556 -0.001 0.000 0.368 193 H C -0.781 174.622 175.328 0.126 0.000 1.150 193 H CA -0.480 55.577 56.048 0.015 0.000 1.174 193 H CB 2.005 31.758 29.762 -0.016 0.000 1.684 193 H HN 0.385 nan 8.280 nan 0.000 0.538 194 H N 1.803 120.979 119.070 0.176 0.000 3.240 194 H HA 0.304 4.860 4.556 -0.001 0.000 0.326 194 H C -1.463 173.992 175.328 0.211 0.000 1.015 194 H CA -0.432 55.725 56.048 0.181 0.000 1.504 194 H CB 0.378 30.244 29.762 0.174 0.000 1.754 194 H HN 0.577 nan 8.280 nan 0.000 0.505 195 I N 3.759 124.449 120.570 0.200 0.000 2.392 195 I HA 0.390 4.560 4.170 -0.001 0.000 0.295 195 I C -0.796 175.371 176.117 0.083 0.000 0.985 195 I CA -0.284 61.100 61.300 0.140 0.000 1.221 195 I CB 0.768 38.885 38.000 0.195 0.000 1.366 195 I HN 0.641 nan 8.210 nan 0.000 0.467 196 E N 7.017 127.263 120.200 0.076 0.000 2.290 196 E HA 0.390 4.739 4.350 -0.001 0.000 0.274 196 E C -1.188 175.503 176.600 0.153 0.000 0.889 196 E CA -0.641 55.800 56.400 0.068 0.000 0.760 196 E CB 2.527 32.174 29.700 -0.088 0.000 1.206 196 E HN 0.509 nan 8.360 nan 0.000 0.419 197 I N 4.011 124.688 120.570 0.178 0.000 2.363 197 I HA 0.029 4.199 4.170 -0.001 0.000 0.292 197 I C 1.349 177.533 176.117 0.111 0.000 1.075 197 I CA -0.002 61.405 61.300 0.179 0.000 1.333 197 I CB 0.430 38.557 38.000 0.211 0.000 1.415 197 I HN 0.366 nan 8.210 nan 0.000 0.502 198 K N 3.730 124.169 120.400 0.065 0.000 2.211 198 K HA 0.083 4.403 4.320 -0.001 0.000 0.201 198 K C 0.487 177.080 176.600 -0.012 0.000 1.052 198 K CA 0.551 56.814 56.287 -0.040 0.000 0.973 198 K CB 0.250 32.616 32.500 -0.222 0.000 0.766 198 K HN 0.752 nan 8.250 nan 0.000 0.466 199 S N -0.035 115.678 115.700 0.023 0.000 2.547 199 S HA 0.518 4.987 4.470 -0.001 0.000 0.270 199 S C -1.061 173.531 174.600 -0.013 0.000 1.150 199 S CA -1.023 57.156 58.200 -0.035 0.000 0.850 199 S CB 1.579 64.737 63.200 -0.071 0.000 1.118 199 S HN 0.449 nan 8.310 nan 0.000 0.461 200 H N -1.210 117.733 119.070 -0.212 0.000 3.042 200 H HA 0.744 5.300 4.556 -0.001 0.000 0.346 200 H C -1.443 173.676 175.328 -0.348 0.000 1.294 200 H CA -0.813 55.028 56.048 -0.346 0.000 1.141 200 H CB 0.518 29.903 29.762 -0.629 0.000 1.872 200 H HN 0.632 nan 8.280 nan 0.000 0.541 201 D N 0.553 120.785 120.400 -0.280 0.000 2.506 201 D HA 0.242 4.882 4.640 -0.001 0.000 0.272 201 D C 1.562 177.738 176.300 -0.206 0.000 1.214 201 D CA -0.157 53.691 54.000 -0.253 0.000 1.067 201 D CB 0.266 40.976 40.800 -0.149 0.000 1.117 201 D HN 0.855 nan 8.370 nan 0.000 0.578 202 K N 0.091 120.403 120.400 -0.146 0.000 2.034 202 K HA -0.193 4.127 4.320 -0.001 0.000 0.214 202 K C 1.199 177.783 176.600 -0.028 0.000 1.051 202 K CA 2.508 58.745 56.287 -0.083 0.000 0.931 202 K CB -1.417 31.049 32.500 -0.057 0.000 0.715 202 K HN 0.834 nan 8.250 nan 0.000 0.446 203 D N -3.469 116.924 120.400 -0.011 0.000 2.424 203 D HA 0.133 4.773 4.640 -0.001 0.000 0.220 203 D C -0.391 176.002 176.300 0.155 0.000 1.150 203 D CA -0.604 53.439 54.000 0.072 0.000 0.831 203 D CB -0.510 40.306 40.800 0.027 0.000 0.981 203 D HN 0.528 nan 8.370 nan 0.000 0.500 204 Y N 0.167 120.425 120.300 -0.070 0.000 4.177 204 Y HA -0.332 4.217 4.550 -0.001 0.000 0.227 204 Y C 1.923 177.722 175.900 -0.168 0.000 1.154 204 Y CA 0.629 58.604 58.100 -0.208 0.000 1.887 204 Y CB -2.602 35.645 38.460 -0.354 0.000 1.594 204 Y HN 0.266 nan 8.280 nan 0.000 0.668 205 S N -1.331 114.378 115.700 0.014 0.000 2.423 205 S HA -0.025 4.444 4.470 -0.001 0.000 0.231 205 S C 0.575 175.173 174.600 -0.003 0.000 1.014 205 S CA 0.980 59.197 58.200 0.027 0.000 0.965 205 S CB 0.179 63.389 63.200 0.017 0.000 0.785 205 S HN 0.466 nan 8.310 nan 0.000 0.495 206 N N 0.844 119.509 118.700 -0.058 0.000 2.354 206 N HA 0.561 5.301 4.740 -0.001 0.000 0.287 206 N C -1.841 173.596 175.510 -0.121 0.000 1.016 206 N CA -0.287 52.720 53.050 -0.072 0.000 0.871 206 N CB 2.318 40.767 38.487 -0.064 0.000 1.299 206 N HN 0.047 nan 8.380 nan 0.000 0.482 207 V N 2.281 122.122 119.914 -0.122 0.000 2.686 207 V HA 0.344 4.464 4.120 -0.001 0.000 0.306 207 V C -0.160 175.911 176.094 -0.038 0.000 1.065 207 V CA -0.994 61.228 62.300 -0.129 0.000 0.894 207 V CB 2.384 34.006 31.823 -0.334 0.000 1.004 207 V HN 0.615 nan 8.190 nan 0.000 0.424 208 N N 3.928 122.637 118.700 0.016 0.000 2.424 208 N HA 0.522 5.262 4.740 -0.001 0.000 0.271 208 N C -1.628 173.983 175.510 0.169 0.000 0.985 208 N CA -0.418 52.678 53.050 0.076 0.000 0.921 208 N CB 1.777 40.315 38.487 0.085 0.000 1.149 208 N HN 0.537 nan 8.380 nan 0.000 0.492 209 L N 4.288 125.620 121.223 0.181 0.000 2.365 209 L HA 0.487 4.827 4.340 -0.001 0.000 0.273 209 L C -1.121 175.881 176.870 0.219 0.000 1.000 209 L CA -0.557 54.426 54.840 0.237 0.000 0.819 209 L CB 1.536 43.730 42.059 0.225 0.000 1.284 209 L HN 0.591 nan 8.230 nan 0.000 0.418 210 H N 3.481 122.599 119.070 0.079 0.000 2.690 210 H HA 0.504 5.060 4.556 -0.001 0.000 0.368 210 H C -1.332 174.040 175.328 0.074 0.000 1.150 210 H CA -0.769 55.310 56.048 0.052 0.000 1.174 210 H CB 2.694 32.469 29.762 0.020 0.000 1.684 210 H HN 0.561 nan 8.280 nan 0.000 0.538 211 E N 1.718 122.020 120.200 0.168 0.000 2.331 211 E HA 0.156 4.506 4.350 -0.001 0.000 0.275 211 E C -1.772 174.967 176.600 0.231 0.000 0.895 211 E CA -0.721 55.792 56.400 0.188 0.000 0.753 211 E CB 2.571 32.385 29.700 0.190 0.000 1.216 211 E HN 0.588 nan 8.360 nan 0.000 0.434 212 H N 1.633 120.782 119.070 0.131 0.000 2.609 212 H HA 0.733 5.289 4.556 -0.001 0.000 0.344 212 H C -1.840 173.549 175.328 0.102 0.000 1.040 212 H CA -0.260 55.858 56.048 0.117 0.000 1.216 212 H CB 1.610 31.445 29.762 0.122 0.000 1.529 212 H HN 0.516 nan 8.280 nan 0.000 0.519 213 A N 4.496 127.157 122.820 -0.264 0.000 2.455 213 A HA 0.613 4.933 4.320 -0.001 0.000 0.300 213 A C -1.206 176.151 177.584 -0.377 0.000 1.040 213 A CA -0.755 51.065 52.037 -0.363 0.000 0.697 213 A CB 1.388 20.231 19.000 -0.262 0.000 1.265 213 A HN 0.769 nan 8.150 nan 0.000 0.407 214 E N 0.835 120.813 120.200 -0.370 0.000 2.275 214 E HA 0.561 4.911 4.350 -0.001 0.000 0.270 214 E C -0.582 175.905 176.600 -0.189 0.000 0.882 214 E CA -0.773 55.488 56.400 -0.232 0.000 0.758 214 E CB 2.357 31.959 29.700 -0.163 0.000 1.195 214 E HN 0.893 nan 8.360 nan 0.000 0.419 215 A N 3.463 126.111 122.820 -0.286 0.000 2.304 215 A HA 0.557 4.876 4.320 -0.001 0.000 0.301 215 A C -0.545 177.011 177.584 -0.047 0.000 1.132 215 A CA -0.386 51.447 52.037 -0.340 0.000 0.819 215 A CB 0.410 18.817 19.000 -0.988 0.000 1.094 215 A HN 0.728 nan 8.150 nan 0.000 0.492 216 H N -0.529 118.543 119.070 0.003 0.000 3.008 216 H HA 0.797 5.353 4.556 -0.001 0.000 0.354 216 H C -0.810 174.683 175.328 0.276 0.000 1.252 216 H CA -0.200 55.908 56.048 0.099 0.000 1.117 216 H CB 1.223 31.030 29.762 0.075 0.000 1.857 216 H HN 0.806 nan 8.280 nan 0.000 0.547 217 S N 0.000 115.896 115.700 0.326 0.000 2.498 217 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 217 S CA 0.000 58.397 58.200 0.328 0.000 1.107 217 S CB 0.000 63.306 63.200 0.176 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517