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 2gj6_1_D DATA FIRST_RESID 1 DATA SEQUENCE KEVEQNSGPL SVPEGAIASL NcTYSDRGSQ SFFWYRQYSG KSPELIMSIY DATA SEQUENCE SNGDKEDGXX RFTAQLNKAS QYVSLLIRDS QPSDSATYLc AVTXXXXTDS DATA SEQUENCE WGKLQFGAGT QVVVTPDIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKTVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.625 176.600 0.042 0.000 0.988 1 K CA 0.000 56.309 56.287 0.036 0.000 0.838 1 K CB 0.000 32.522 32.500 0.036 0.000 1.064 2 E N 0.949 121.177 120.200 0.045 0.000 2.051 2 E HA 0.012 4.362 4.350 0.000 0.000 0.189 2 E C -0.017 176.626 176.600 0.072 0.000 0.979 2 E CA 0.960 57.393 56.400 0.055 0.000 0.803 2 E CB 0.454 30.182 29.700 0.046 0.000 0.761 2 E HN 0.243 nan 8.360 nan 0.000 0.451 3 V N 1.820 121.771 119.914 0.060 0.000 2.409 3 V HA 0.204 4.325 4.120 0.000 0.000 0.291 3 V C -0.443 175.684 176.094 0.056 0.000 1.020 3 V CA -0.505 61.834 62.300 0.064 0.000 0.848 3 V CB 1.753 33.591 31.823 0.025 0.000 0.990 3 V HN 0.039 nan 8.190 nan 0.000 0.430 4 E N 3.734 123.970 120.200 0.060 0.000 2.151 4 E HA 0.483 4.833 4.350 0.000 0.000 0.275 4 E C -0.778 175.862 176.600 0.066 0.000 0.936 4 E CA -0.434 56.001 56.400 0.059 0.000 0.777 4 E CB 1.331 31.063 29.700 0.054 0.000 1.108 4 E HN 0.675 nan 8.360 nan 0.000 0.401 5 Q N 2.393 122.239 119.800 0.077 0.000 2.301 5 Q HA 0.268 4.608 4.340 0.000 0.000 0.267 5 Q C -0.611 175.451 176.000 0.103 0.000 1.035 5 Q CA -1.158 54.707 55.803 0.104 0.000 0.856 5 Q CB 1.284 30.100 28.738 0.131 0.000 1.337 5 Q HN 0.498 nan 8.270 nan 0.000 0.450 6 N N 1.279 120.049 118.700 0.116 0.000 1.830 6 N HA -0.165 4.575 4.740 0.000 0.000 0.322 6 N C 0.625 176.190 175.510 0.091 0.000 1.272 6 N CA 0.761 53.873 53.050 0.103 0.000 0.789 6 N CB 0.587 39.142 38.487 0.113 0.000 1.014 6 N HN 0.759 nan 8.380 nan 0.000 0.502 7 S N 3.291 119.035 115.700 0.074 0.000 2.563 7 S HA -0.025 4.445 4.470 0.000 0.000 0.236 7 S C 1.060 175.701 174.600 0.068 0.000 1.085 7 S CA 0.867 59.106 58.200 0.065 0.000 1.341 7 S CB -1.179 62.053 63.200 0.054 0.000 1.186 7 S HN 1.311 nan 8.310 nan 0.000 0.408 8 G N 0.868 109.706 108.800 0.063 0.000 2.674 8 G HA2 0.318 4.278 3.960 0.000 0.000 0.686 8 G HA3 0.318 4.278 3.960 0.000 0.000 0.686 8 G C -3.160 171.776 174.900 0.059 0.000 1.195 8 G CA -0.599 44.541 45.100 0.066 0.000 0.776 8 G HN 0.693 nan 8.290 nan 0.000 0.654 9 P HA 0.732 nan 4.420 nan 0.000 0.278 9 P C -0.817 176.516 177.300 0.056 0.000 1.258 9 P CA -0.848 62.292 63.100 0.066 0.000 0.811 9 P CB 0.961 32.702 31.700 0.068 0.000 1.063 10 L N 0.747 122.004 121.223 0.056 0.000 2.294 10 L HA 0.317 4.657 4.340 0.000 0.000 0.283 10 L C -0.170 176.722 176.870 0.037 0.000 1.015 10 L CA 0.108 54.971 54.840 0.038 0.000 0.831 10 L CB 0.930 43.002 42.059 0.021 0.000 1.217 10 L HN 0.270 nan 8.230 nan 0.000 0.420 11 S N 3.201 118.921 115.700 0.033 0.000 2.465 11 S HA 0.695 5.165 4.470 0.000 0.000 0.279 11 S C -0.450 174.161 174.600 0.017 0.000 1.201 11 S CA -0.562 57.656 58.200 0.031 0.000 1.053 11 S CB 0.779 63.999 63.200 0.034 0.000 0.953 11 S HN 0.407 nan 8.310 nan 0.000 0.488 12 V N 2.281 122.203 119.914 0.012 0.000 2.789 12 V HA 0.742 4.862 4.120 0.000 0.000 0.311 12 V C -2.817 173.277 176.094 0.001 0.000 1.073 12 V CA -2.815 59.486 62.300 0.001 0.000 0.921 12 V CB 1.693 33.509 31.823 -0.011 0.000 1.009 12 V HN 0.531 nan 8.190 nan 0.000 0.426 13 P HA 0.301 nan 4.420 nan 0.000 0.279 13 P C -0.466 176.827 177.300 -0.013 0.000 1.252 13 P CA -0.310 62.784 63.100 -0.010 0.000 0.811 13 P CB 0.568 32.260 31.700 -0.013 0.000 1.035 14 E N 0.084 120.273 120.200 -0.017 0.000 2.414 14 E HA 0.289 4.639 4.350 0.000 0.000 0.263 14 E C 0.820 177.409 176.600 -0.019 0.000 1.000 14 E CA -0.116 56.274 56.400 -0.017 0.000 0.914 14 E CB -0.655 29.032 29.700 -0.022 0.000 0.948 14 E HN 0.778 nan 8.360 nan 0.000 0.444 15 G N 1.725 110.514 108.800 -0.018 0.000 2.254 15 G HA2 -0.278 3.682 3.960 0.000 0.000 0.225 15 G HA3 -0.278 3.682 3.960 0.000 0.000 0.225 15 G C 0.392 175.279 174.900 -0.021 0.000 1.003 15 G CA -0.035 45.053 45.100 -0.021 0.000 0.622 15 G HN 1.001 nan 8.290 nan 0.000 0.507 16 A N 0.427 123.236 122.820 -0.020 0.000 2.274 16 A HA 0.787 5.107 4.320 0.000 0.000 0.297 16 A C 0.392 177.959 177.584 -0.027 0.000 1.191 16 A CA -0.337 51.687 52.037 -0.021 0.000 0.889 16 A CB 0.426 19.416 19.000 -0.017 0.000 1.294 16 A HN 0.600 nan 8.150 nan 0.000 0.506 17 I N 0.751 121.303 120.570 -0.030 0.000 2.315 17 I HA 0.374 4.544 4.170 0.000 0.000 0.291 17 I C 0.504 176.590 176.117 -0.052 0.000 1.006 17 I CA 0.062 61.338 61.300 -0.041 0.000 1.265 17 I CB 0.713 38.690 38.000 -0.037 0.000 1.387 17 I HN 0.609 nan 8.210 nan 0.000 0.475 18 A N 5.498 128.271 122.820 -0.078 0.000 2.260 18 A HA 0.446 4.766 4.320 0.000 0.000 0.312 18 A C 0.350 177.847 177.584 -0.145 0.000 1.321 18 A CA -0.411 51.560 52.037 -0.110 0.000 0.928 18 A CB 0.251 19.159 19.000 -0.153 0.000 1.158 18 A HN 0.747 nan 8.150 nan 0.000 0.542 19 S N 4.086 119.720 115.700 -0.110 0.000 2.422 19 S HA 0.670 5.140 4.470 0.000 0.000 0.308 19 S C -0.514 174.008 174.600 -0.129 0.000 1.097 19 S CA -0.543 57.587 58.200 -0.117 0.000 1.099 19 S CB 0.069 63.237 63.200 -0.052 0.000 0.976 19 S HN 0.532 nan 8.310 nan 0.000 0.471 20 L N 3.682 124.768 121.223 -0.229 0.000 2.325 20 L HA 0.622 4.962 4.340 0.000 0.000 0.278 20 L C -0.420 176.383 176.870 -0.111 0.000 1.023 20 L CA -0.897 53.816 54.840 -0.211 0.000 0.811 20 L CB 1.510 43.295 42.059 -0.458 0.000 1.249 20 L HN 0.651 nan 8.230 nan 0.000 0.431 21 N N 0.947 119.677 118.700 0.051 0.000 2.321 21 N HA 0.752 5.492 4.740 0.000 0.000 0.290 21 N C -1.495 174.091 175.510 0.127 0.000 1.212 21 N CA -0.523 52.538 53.050 0.018 0.000 0.767 21 N CB 2.313 40.868 38.487 0.114 0.000 1.494 21 N HN 0.583 nan 8.380 nan 0.000 0.479 22 c N 0.152 118.727 118.600 -0.040 0.000 3.171 22 c HA 0.748 5.318 4.570 0.000 0.000 0.336 22 c C -1.416 172.658 174.090 -0.026 0.000 1.198 22 c CA -0.114 56.223 56.329 0.014 0.000 1.319 22 c CB 0.974 43.467 42.510 -0.029 0.000 1.682 22 c HN 0.754 nan 8.230 nan 0.000 0.497 23 T N 4.116 118.699 114.554 0.047 0.000 2.861 23 T HA 0.697 5.047 4.350 0.000 0.000 0.287 23 T C -1.247 173.508 174.700 0.092 0.000 1.003 23 T CA -0.148 61.977 62.100 0.042 0.000 0.977 23 T CB 1.049 69.943 68.868 0.042 0.000 0.996 23 T HN 0.719 nan 8.240 nan 0.000 0.448 24 Y N -0.134 120.187 120.300 0.035 0.000 2.621 24 Y HA 0.722 5.272 4.550 0.000 0.000 0.334 24 Y C 1.067 176.995 175.900 0.047 0.000 1.074 24 Y CA -1.179 56.944 58.100 0.039 0.000 1.149 24 Y CB 0.898 39.397 38.460 0.065 0.000 1.302 24 Y HN 0.504 nan 8.280 nan 0.000 0.501 25 S N -1.759 114.045 115.700 0.175 0.000 2.497 25 S HA 0.060 4.530 4.470 0.000 0.000 0.221 25 S C -0.034 174.650 174.600 0.140 0.000 1.037 25 S CA 0.279 58.528 58.200 0.082 0.000 0.920 25 S CB -0.045 63.195 63.200 0.066 0.000 0.800 25 S HN 0.704 nan 8.310 nan 0.000 0.505 26 D N 2.029 122.589 120.400 0.267 0.000 2.325 26 D HA 0.250 4.890 4.640 0.000 0.000 0.251 26 D C 0.922 177.404 176.300 0.304 0.000 1.196 26 D CA -0.182 53.947 54.000 0.216 0.000 0.866 26 D CB 0.682 41.569 40.800 0.145 0.000 1.101 26 D HN 0.062 nan 8.370 nan 0.000 0.476 27 R N 2.365 122.980 120.500 0.192 0.000 2.170 27 R HA -0.127 4.213 4.340 0.000 0.000 0.242 27 R C 1.488 177.904 176.300 0.193 0.000 1.145 27 R CA 1.222 57.434 56.100 0.186 0.000 0.984 27 R CB -0.013 30.348 30.300 0.102 0.000 0.869 27 R HN 0.437 nan 8.270 nan 0.000 0.455 28 G N -0.111 108.771 108.800 0.138 0.000 3.189 28 G HA2 0.006 3.966 3.960 0.000 0.000 0.225 28 G HA3 0.006 3.966 3.960 0.000 0.000 0.225 28 G C -0.016 174.913 174.900 0.049 0.000 1.159 28 G CA -0.307 44.844 45.100 0.086 0.000 0.763 28 G HN 0.043 nan 8.290 nan 0.000 0.549 29 S N 0.155 115.890 115.700 0.058 0.000 2.552 29 S HA 0.109 4.580 4.470 0.000 0.000 0.289 29 S C 0.862 175.372 174.600 -0.151 0.000 1.304 29 S CA 0.243 58.351 58.200 -0.154 0.000 1.063 29 S CB 1.389 64.359 63.200 -0.384 0.000 0.848 29 S HN 0.499 nan 8.310 nan 0.000 0.499 30 Q N 0.632 120.210 119.800 -0.371 0.000 2.157 30 Q HA 0.258 4.598 4.340 0.000 0.000 0.235 30 Q C -0.351 175.410 176.000 -0.397 0.000 0.803 30 Q CA 0.033 55.711 55.803 -0.209 0.000 0.967 30 Q CB 1.043 29.731 28.738 -0.084 0.000 1.150 30 Q HN 0.536 nan 8.270 nan 0.000 0.482 31 S N 0.002 115.120 115.700 -0.971 0.000 2.575 31 S HA 0.681 5.152 4.470 0.000 0.000 0.278 31 S C -1.755 171.988 174.600 -1.428 0.000 1.139 31 S CA -0.509 57.198 58.200 -0.822 0.000 0.954 31 S CB 0.619 63.686 63.200 -0.221 0.000 1.054 31 S HN 0.143 nan 8.310 nan 0.000 0.483 32 F N 3.675 123.078 119.950 -0.911 0.000 2.557 32 F HA 0.701 5.228 4.527 0.000 0.000 0.316 32 F C -0.805 174.342 175.800 -1.088 0.000 1.141 32 F CA -0.712 56.807 58.000 -0.801 0.000 0.922 32 F CB 1.357 40.036 39.000 -0.536 0.000 1.194 32 F HN 0.387 nan 8.300 nan 0.000 0.443 33 F N 0.677 120.468 119.950 -0.266 0.000 2.578 33 F HA 0.533 5.060 4.527 0.000 0.000 0.311 33 F C -1.302 174.271 175.800 -0.378 0.000 1.094 33 F CA -1.382 56.458 58.000 -0.266 0.000 0.923 33 F CB 1.789 40.673 39.000 -0.193 0.000 1.230 33 F HN 0.368 nan 8.300 nan 0.000 0.450 34 W N 2.191 123.510 121.300 0.032 0.000 2.532 34 W HA 0.631 5.291 4.660 0.000 0.000 0.321 34 W C -1.315 175.150 176.519 -0.091 0.000 1.037 34 W CA -0.608 56.751 57.345 0.023 0.000 1.220 34 W CB 1.363 30.788 29.460 -0.059 0.000 1.361 34 W HN 0.318 nan 8.180 nan 0.000 0.468 35 Y N 1.863 122.327 120.300 0.274 0.000 2.468 35 Y HA 0.543 5.093 4.550 0.000 0.000 0.342 35 Y C 0.083 175.985 175.900 0.003 0.000 1.021 35 Y CA -1.409 56.768 58.100 0.127 0.000 1.079 35 Y CB 2.045 40.592 38.460 0.146 0.000 1.226 35 Y HN 0.249 nan 8.280 nan 0.000 0.460 36 R N 2.484 122.960 120.500 -0.041 0.000 2.437 36 R HA 0.410 4.750 4.340 0.000 0.000 0.310 36 R C -1.514 174.541 176.300 -0.407 0.000 0.955 36 R CA -0.658 55.153 56.100 -0.482 0.000 0.851 36 R CB 1.275 31.217 30.300 -0.598 0.000 1.161 36 R HN 0.832 nan 8.270 nan 0.000 0.446 37 Q N 4.271 123.788 119.800 -0.470 0.000 2.320 37 Q HA 0.236 4.576 4.340 0.000 0.000 0.268 37 Q C -1.569 174.247 176.000 -0.306 0.000 1.023 37 Q CA -0.733 54.891 55.803 -0.299 0.000 0.744 37 Q CB 0.964 29.612 28.738 -0.150 0.000 1.246 37 Q HN 0.567 nan 8.270 nan 0.000 0.462 38 Y N 0.930 121.186 120.300 -0.074 0.000 2.336 38 Y HA 0.121 4.671 4.550 0.000 0.000 0.331 38 Y C 0.931 176.817 175.900 -0.023 0.000 1.211 38 Y CA -0.115 57.962 58.100 -0.039 0.000 1.346 38 Y CB 1.149 39.599 38.460 -0.017 0.000 1.271 38 Y HN 0.518 nan 8.280 nan 0.000 0.538 39 S N 1.549 117.348 115.700 0.165 0.000 2.544 39 S HA 0.310 4.780 4.470 0.000 0.000 0.290 39 S C 1.162 175.808 174.600 0.076 0.000 1.276 39 S CA 0.625 58.879 58.200 0.091 0.000 1.075 39 S CB -0.687 62.564 63.200 0.086 0.000 0.849 39 S HN 1.220 nan 8.310 nan 0.000 0.494 40 G N 3.704 112.533 108.800 0.047 0.000 2.176 40 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 40 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 40 G C -0.088 174.833 174.900 0.034 0.000 0.979 40 G CA 0.782 45.903 45.100 0.035 0.000 0.641 40 G HN 0.990 nan 8.290 nan 0.000 0.530 41 K N 0.017 120.447 120.400 0.050 0.000 2.082 41 K HA 0.860 5.180 4.320 0.000 0.000 0.242 41 K C 0.267 176.876 176.600 0.015 0.000 1.070 41 K CA -0.146 56.166 56.287 0.042 0.000 0.892 41 K CB -0.003 32.539 32.500 0.069 0.000 1.417 41 K HN 0.714 nan 8.250 nan 0.000 0.541 42 S N -0.685 115.023 115.700 0.013 0.000 2.608 42 S HA 0.613 5.083 4.470 0.000 0.000 0.291 42 S C -2.577 172.009 174.600 -0.022 0.000 1.146 42 S CA -1.493 56.694 58.200 -0.021 0.000 1.043 42 S CB 0.869 64.060 63.200 -0.015 0.000 1.037 42 S HN 0.367 nan 8.310 nan 0.000 0.520 43 P HA 0.242 nan 4.420 nan 0.000 0.267 43 P C -0.712 176.676 177.300 0.147 0.000 1.209 43 P CA 0.048 63.144 63.100 -0.007 0.000 0.763 43 P CB 0.288 31.891 31.700 -0.161 0.000 0.816 44 E N 3.091 123.383 120.200 0.152 0.000 2.183 44 E HA 0.345 4.695 4.350 0.000 0.000 0.271 44 E C -1.088 175.567 176.600 0.092 0.000 0.919 44 E CA -1.067 55.413 56.400 0.133 0.000 0.781 44 E CB 0.919 30.649 29.700 0.051 0.000 1.140 44 E HN 0.191 nan 8.360 nan 0.000 0.402 45 L N 6.146 127.345 121.223 -0.041 0.000 2.360 45 L HA 0.212 4.552 4.340 0.000 0.000 0.276 45 L C 0.323 177.098 176.870 -0.159 0.000 1.121 45 L CA 0.622 55.236 54.840 -0.377 0.000 0.845 45 L CB 0.701 42.534 42.059 -0.376 0.000 1.143 45 L HN 0.731 nan 8.230 nan 0.000 0.452 46 I N 1.419 121.892 120.570 -0.161 0.000 4.124 46 I HA 0.350 4.520 4.170 0.000 0.000 0.311 46 I C -0.030 176.082 176.117 -0.009 0.000 1.259 46 I CA 0.008 61.269 61.300 -0.065 0.000 1.315 46 I CB 0.305 38.175 38.000 -0.216 0.000 1.223 46 I HN 0.350 nan 8.210 nan 0.000 0.441 47 M N 1.420 121.021 119.600 0.001 0.000 2.446 47 M HA 0.486 4.967 4.480 0.000 0.000 0.294 47 M C -1.218 175.124 176.300 0.069 0.000 1.158 47 M CA -0.277 55.063 55.300 0.067 0.000 0.899 47 M CB 2.132 34.791 32.600 0.099 0.000 1.687 47 M HN -0.038 nan 8.290 nan 0.000 0.455 48 S N 2.815 118.509 115.700 -0.011 0.000 2.500 48 S HA 0.797 5.267 4.470 0.000 0.000 0.301 48 S C -0.845 173.465 174.600 -0.484 0.000 1.092 48 S CA -0.682 57.345 58.200 -0.288 0.000 1.030 48 S CB 2.263 65.380 63.200 -0.139 0.000 1.031 48 S HN 0.710 nan 8.310 nan 0.000 0.483 49 I N 2.295 122.442 120.570 -0.705 0.000 2.608 49 I HA 0.466 4.637 4.170 0.000 0.000 0.295 49 I C -1.220 174.521 176.117 -0.626 0.000 1.049 49 I CA -0.694 60.309 61.300 -0.495 0.000 1.063 49 I CB 1.600 39.497 38.000 -0.172 0.000 1.248 49 I HN 0.790 nan 8.210 nan 0.000 0.424 50 Y N 3.094 123.405 120.300 0.017 0.000 2.441 50 Y HA 0.348 4.898 4.550 0.000 0.000 0.266 50 Y C 0.595 176.542 175.900 0.079 0.000 1.093 50 Y CA -0.383 57.753 58.100 0.060 0.000 1.246 50 Y CB 0.486 38.945 38.460 -0.002 0.000 1.262 50 Y HN 0.351 nan 8.280 nan 0.000 0.518 51 S N 0.170 115.957 115.700 0.144 0.000 2.600 51 S HA 0.335 4.805 4.470 0.000 0.000 0.300 51 S C -0.767 173.849 174.600 0.027 0.000 1.087 51 S CA -1.030 57.225 58.200 0.092 0.000 0.965 51 S CB 1.293 64.545 63.200 0.087 0.000 1.089 51 S HN 0.041 nan 8.310 nan 0.000 0.496 52 N N 1.317 120.028 118.700 0.018 0.000 2.492 52 N HA 0.549 5.290 4.740 0.000 0.000 0.260 52 N C 0.692 176.205 175.510 0.006 0.000 1.215 52 N CA 1.414 54.462 53.050 -0.003 0.000 0.923 52 N CB 0.529 39.019 38.487 0.006 0.000 1.092 52 N HN 1.036 nan 8.380 nan 0.000 0.448 53 G N 1.650 110.451 108.800 0.003 0.000 2.384 53 G HA2 -0.145 3.815 3.960 0.000 0.000 0.204 53 G HA3 -0.145 3.815 3.960 0.000 0.000 0.204 53 G C -1.745 173.161 174.900 0.011 0.000 1.237 53 G CA -0.741 44.366 45.100 0.011 0.000 1.060 53 G HN 0.519 nan 8.290 nan 0.000 0.514 54 D N 0.700 121.108 120.400 0.014 0.000 2.181 54 D HA 0.644 5.284 4.640 0.000 0.000 0.248 54 D C 0.015 176.325 176.300 0.017 0.000 1.020 54 D CA -0.131 53.878 54.000 0.015 0.000 0.891 54 D CB 1.877 42.685 40.800 0.014 0.000 1.187 54 D HN 0.562 nan 8.370 nan 0.000 0.443 55 K N 1.587 121.997 120.400 0.018 0.000 2.579 55 K HA 0.171 4.491 4.320 0.000 0.000 0.250 55 K C -1.127 175.494 176.600 0.034 0.000 0.952 55 K CA -0.495 55.807 56.287 0.026 0.000 0.857 55 K CB 1.674 34.188 32.500 0.022 0.000 1.123 55 K HN 0.363 nan 8.250 nan 0.000 0.433 56 E N 2.964 123.184 120.200 0.033 0.000 2.216 56 E HA 0.174 4.524 4.350 0.000 0.000 0.279 56 E C -1.537 175.090 176.600 0.044 0.000 0.997 56 E CA -0.284 56.136 56.400 0.033 0.000 0.817 56 E CB 1.573 31.282 29.700 0.015 0.000 1.096 56 E HN 0.598 nan 8.360 nan 0.000 0.393 57 D N 2.636 123.070 120.400 0.056 0.000 2.470 57 D HA 0.396 5.036 4.640 0.000 0.000 0.233 57 D C -0.174 176.119 176.300 -0.012 0.000 1.372 57 D CA 0.630 54.661 54.000 0.052 0.000 0.994 57 D CB 0.637 41.504 40.800 0.112 0.000 1.377 57 D HN 0.717 nan 8.370 nan 0.000 0.586 62 F N 1.807 121.729 119.950 -0.047 0.000 2.410 62 F HA 0.406 4.933 4.527 0.000 0.000 0.348 62 F C 0.703 176.458 175.800 -0.075 0.000 1.106 62 F CA -0.311 57.640 58.000 -0.082 0.000 1.163 62 F CB 1.272 40.232 39.000 -0.067 0.000 1.129 62 F HN -0.301 nan 8.300 nan 0.000 0.516 63 T N 2.768 117.371 114.554 0.082 0.000 2.792 63 T HA 0.723 5.074 4.350 0.000 0.000 0.280 63 T C -0.095 174.586 174.700 -0.031 0.000 0.990 63 T CA -0.639 61.475 62.100 0.025 0.000 0.960 63 T CB 1.424 70.293 68.868 0.001 0.000 0.939 63 T HN 0.740 nan 8.240 nan 0.000 0.439 64 A N 3.393 126.206 122.820 -0.010 0.000 2.279 64 A HA 0.760 5.080 4.320 0.000 0.000 0.303 64 A C -0.256 177.333 177.584 0.009 0.000 1.108 64 A CA -0.619 51.410 52.037 -0.013 0.000 0.830 64 A CB 0.836 19.870 19.000 0.058 0.000 1.106 64 A HN 0.772 nan 8.150 nan 0.000 0.493 65 Q N -0.442 119.375 119.800 0.028 0.000 2.315 65 Q HA 0.560 4.901 4.340 0.000 0.000 0.273 65 Q C -1.964 174.052 176.000 0.026 0.000 1.053 65 Q CA -0.616 55.210 55.803 0.039 0.000 0.817 65 Q CB 2.557 31.343 28.738 0.080 0.000 1.326 65 Q HN 0.634 nan 8.270 nan 0.000 0.423 66 L N 2.689 123.905 121.223 -0.012 0.000 2.385 66 L HA 0.606 4.946 4.340 0.000 0.000 0.273 66 L C -1.705 175.149 176.870 -0.027 0.000 0.990 66 L CA -0.237 54.546 54.840 -0.095 0.000 0.821 66 L CB 1.842 43.747 42.059 -0.255 0.000 1.279 66 L HN 0.527 nan 8.230 nan 0.000 0.412 67 N N 3.823 122.540 118.700 0.028 0.000 2.531 67 N HA 0.317 5.057 4.740 0.000 0.000 0.268 67 N C -0.067 175.453 175.510 0.017 0.000 1.023 67 N CA -0.287 52.784 53.050 0.035 0.000 0.896 67 N CB 1.411 39.939 38.487 0.068 0.000 1.233 67 N HN 0.711 nan 8.380 nan 0.000 0.512 68 K N 1.485 121.887 120.400 0.003 0.000 2.365 68 K HA 0.108 4.429 4.320 0.000 0.000 0.197 68 K C 1.485 178.113 176.600 0.047 0.000 1.042 68 K CA 0.665 56.989 56.287 0.063 0.000 0.987 68 K CB 0.336 32.889 32.500 0.088 0.000 0.779 68 K HN 0.532 nan 8.250 nan 0.000 0.484 69 A N 0.936 123.765 122.820 0.014 0.000 1.873 69 A HA -0.082 4.238 4.320 0.000 0.000 0.215 69 A C 2.014 179.578 177.584 -0.033 0.000 1.186 69 A CA 1.530 53.565 52.037 -0.003 0.000 0.616 69 A CB -0.255 18.740 19.000 -0.008 0.000 0.823 69 A HN 0.107 nan 8.150 nan 0.000 0.442 70 S N -0.258 115.416 115.700 -0.044 0.000 2.593 70 S HA 0.108 4.578 4.470 0.000 0.000 0.217 70 S C -0.186 174.355 174.600 -0.100 0.000 0.966 70 S CA 0.243 58.403 58.200 -0.067 0.000 0.914 70 S CB -0.216 62.934 63.200 -0.082 0.000 0.776 70 S HN 0.589 nan 8.310 nan 0.000 0.523 71 Q N -0.073 119.628 119.800 -0.166 0.000 2.453 71 Q HA -0.246 4.094 4.340 0.000 0.000 0.330 71 Q C -0.755 175.058 176.000 -0.312 0.000 1.417 71 Q CA 0.603 56.087 55.803 -0.531 0.000 0.902 71 Q CB -2.110 26.065 28.738 -0.938 0.000 1.154 71 Q HN 0.718 nan 8.270 nan 0.000 0.395 72 Y N -0.372 119.842 120.300 -0.144 0.000 2.361 72 Y HA 0.547 5.097 4.550 0.000 0.000 0.337 72 Y C -0.611 175.300 175.900 0.019 0.000 0.965 72 Y CA -0.978 57.100 58.100 -0.037 0.000 1.091 72 Y CB 1.450 39.885 38.460 -0.042 0.000 1.182 72 Y HN 0.036 nan 8.280 nan 0.000 0.450 73 V N 4.497 124.244 119.914 -0.280 0.000 2.628 73 V HA 0.718 4.838 4.120 0.000 0.000 0.306 73 V C -0.541 175.417 176.094 -0.227 0.000 1.045 73 V CA -0.736 61.452 62.300 -0.186 0.000 0.905 73 V CB 1.526 33.296 31.823 -0.087 0.000 0.997 73 V HN 0.751 nan 8.190 nan 0.000 0.436 74 S N 3.493 119.207 115.700 0.023 0.000 2.546 74 S HA 0.855 5.325 4.470 0.000 0.000 0.274 74 S C -1.740 172.769 174.600 -0.151 0.000 1.121 74 S CA -0.554 57.608 58.200 -0.063 0.000 0.887 74 S CB 1.823 64.976 63.200 -0.079 0.000 1.094 74 S HN 0.840 nan 8.310 nan 0.000 0.474 75 L N 4.065 124.963 121.223 -0.541 0.000 2.439 75 L HA 0.659 4.999 4.340 0.000 0.000 0.270 75 L C -1.898 174.680 176.870 -0.486 0.000 0.972 75 L CA -0.552 53.806 54.840 -0.802 0.000 0.836 75 L CB 1.670 42.657 42.059 -1.786 0.000 1.255 75 L HN 0.680 nan 8.230 nan 0.000 0.404 76 L N 6.070 127.126 121.223 -0.278 0.000 2.317 76 L HA 0.528 4.868 4.340 0.000 0.000 0.281 76 L C -0.341 176.467 176.870 -0.103 0.000 1.024 76 L CA -0.324 54.416 54.840 -0.166 0.000 0.810 76 L CB 1.820 43.827 42.059 -0.086 0.000 1.240 76 L HN 0.589 nan 8.230 nan 0.000 0.427 77 I N 3.782 124.295 120.570 -0.095 0.000 2.390 77 I HA 0.341 4.511 4.170 0.000 0.000 0.283 77 I C 0.437 176.531 176.117 -0.037 0.000 1.016 77 I CA -0.581 60.714 61.300 -0.008 0.000 1.151 77 I CB 1.523 39.513 38.000 -0.017 0.000 1.293 77 I HN 0.558 nan 8.210 nan 0.000 0.458 78 R N 4.718 125.192 120.500 -0.043 0.000 2.490 78 R HA 0.064 4.404 4.340 0.000 0.000 0.280 78 R C -0.057 176.210 176.300 -0.055 0.000 1.077 78 R CA 0.103 56.172 56.100 -0.051 0.000 1.065 78 R CB 0.502 30.769 30.300 -0.054 0.000 1.003 78 R HN 0.729 nan 8.270 nan 0.000 0.470 79 D N 1.649 122.024 120.400 -0.043 0.000 2.828 79 D HA -0.153 4.487 4.640 0.000 0.000 0.241 79 D C -1.153 175.127 176.300 -0.033 0.000 1.142 79 D CA 0.821 54.798 54.000 -0.039 0.000 0.755 79 D CB -0.620 40.153 40.800 -0.045 0.000 1.014 79 D HN 0.491 nan 8.370 nan 0.000 0.420 80 S N 0.958 116.645 115.700 -0.022 0.000 2.573 80 S HA 0.294 4.764 4.470 0.000 0.000 0.277 80 S C 0.361 174.964 174.600 0.005 0.000 1.346 80 S CA -0.201 57.997 58.200 -0.003 0.000 1.034 80 S CB 1.334 64.534 63.200 -0.000 0.000 0.879 80 S HN 0.469 nan 8.310 nan 0.000 0.528 81 Q N 0.897 120.715 119.800 0.029 0.000 2.413 81 Q HA 0.355 4.695 4.340 0.000 0.000 0.276 81 Q C -2.043 173.988 176.000 0.051 0.000 1.099 81 Q CA -1.970 53.850 55.803 0.028 0.000 0.814 81 Q CB 1.670 30.425 28.738 0.027 0.000 1.379 81 Q HN 0.205 nan 8.270 nan 0.000 0.436 82 P HA -0.203 nan 4.420 nan 0.000 0.218 82 P C 0.530 177.875 177.300 0.074 0.000 1.146 82 P CA 1.426 64.549 63.100 0.039 0.000 0.813 82 P CB 0.239 31.940 31.700 0.002 0.000 0.778 83 S N -2.498 113.250 115.700 0.080 0.000 2.631 83 S HA 0.020 4.490 4.470 0.000 0.000 0.217 83 S C 1.182 175.951 174.600 0.281 0.000 0.958 83 S CA 0.198 58.463 58.200 0.108 0.000 0.920 83 S CB -0.694 62.536 63.200 0.050 0.000 0.776 83 S HN 0.046 nan 8.310 nan 0.000 0.517 84 D N 1.890 122.451 120.400 0.269 0.000 2.349 84 D HA 0.117 4.757 4.640 0.000 0.000 0.215 84 D C -0.147 176.396 176.300 0.404 0.000 1.016 84 D CA 0.237 54.459 54.000 0.371 0.000 0.870 84 D CB 0.111 41.076 40.800 0.274 0.000 0.917 84 D HN 0.319 nan 8.370 nan 0.000 0.524 85 S N 0.921 116.816 115.700 0.325 0.000 2.457 85 S HA 0.445 4.915 4.470 0.000 0.000 0.294 85 S C 0.287 175.078 174.600 0.319 0.000 1.201 85 S CA -0.291 58.076 58.200 0.279 0.000 1.112 85 S CB 0.604 63.914 63.200 0.183 0.000 1.018 85 S HN 0.313 nan 8.310 nan 0.000 0.511 86 A N 2.776 125.739 122.820 0.239 0.000 2.536 86 A HA 0.802 5.122 4.320 0.000 0.000 0.293 86 A C -0.277 177.324 177.584 0.028 0.000 1.119 86 A CA -0.789 51.248 52.037 0.000 0.000 0.654 86 A CB 0.846 19.525 19.000 -0.535 0.000 1.291 86 A HN 0.582 nan 8.150 nan 0.000 0.439 87 T N -0.833 113.658 114.554 -0.105 0.000 2.824 87 T HA 0.677 5.027 4.350 0.000 0.000 0.280 87 T C -1.514 173.128 174.700 -0.097 0.000 0.995 87 T CA -0.150 61.964 62.100 0.023 0.000 1.009 87 T CB 0.420 69.317 68.868 0.047 0.000 0.955 87 T HN 0.482 nan 8.240 nan 0.000 0.452 88 Y N 4.013 124.364 120.300 0.085 0.000 2.334 88 Y HA 0.510 5.060 4.550 0.000 0.000 0.336 88 Y C -0.167 175.912 175.900 0.299 0.000 0.960 88 Y CA -1.408 56.792 58.100 0.166 0.000 1.164 88 Y CB 1.278 39.804 38.460 0.111 0.000 1.155 88 Y HN 0.413 nan 8.280 nan 0.000 0.478 89 L N 3.671 125.128 121.223 0.390 0.000 2.275 89 L HA 0.292 4.632 4.340 0.000 0.000 0.288 89 L C 0.095 177.106 176.870 0.236 0.000 1.046 89 L CA -0.583 54.451 54.840 0.324 0.000 0.805 89 L CB 1.003 43.246 42.059 0.307 0.000 1.193 89 L HN 0.730 nan 8.230 nan 0.000 0.426 90 c N 4.063 122.608 118.600 -0.092 0.000 2.369 90 c HA 0.837 5.407 4.570 0.000 0.000 0.358 90 c C 0.353 174.224 174.090 -0.366 0.000 1.274 90 c CA -0.434 55.514 56.329 -0.635 0.000 1.935 90 c CB 0.147 42.223 42.510 -0.723 0.000 2.431 90 c HN 0.942 nan 8.230 nan 0.000 0.545 91 A N 5.131 127.707 122.820 -0.407 0.000 2.422 91 A HA 0.818 5.138 4.320 0.000 0.000 0.302 91 A C -1.350 176.060 177.584 -0.291 0.000 1.041 91 A CA -0.384 51.366 52.037 -0.480 0.000 0.708 91 A CB 1.521 20.119 19.000 -0.670 0.000 1.257 91 A HN 0.887 nan 8.150 nan 0.000 0.414 92 V N 1.104 120.821 119.914 -0.329 0.000 2.760 92 V HA 0.824 4.944 4.120 0.000 0.000 0.309 92 V C -0.004 175.898 176.094 -0.320 0.000 1.077 92 V CA -0.122 61.960 62.300 -0.365 0.000 0.910 92 V CB 2.119 33.750 31.823 -0.320 0.000 1.008 92 V HN 1.162 nan 8.190 nan 0.000 0.424 99 D N 0.154 120.533 120.400 -0.034 0.000 2.692 99 D HA 0.389 5.029 4.640 0.000 0.000 0.290 99 D C 0.548 176.853 176.300 0.008 0.000 1.281 99 D CA -0.003 53.982 54.000 -0.024 0.000 0.804 99 D CB 1.259 42.044 40.800 -0.025 0.000 1.331 99 D HN -0.101 nan 8.370 nan 0.000 0.432 100 S N -0.728 114.951 115.700 -0.035 0.000 2.406 100 S HA -0.194 4.276 4.470 0.000 0.000 0.242 100 S C 0.754 175.468 174.600 0.191 0.000 1.079 100 S CA 1.818 60.001 58.200 -0.027 0.000 1.133 100 S CB -0.316 62.725 63.200 -0.265 0.000 1.005 100 S HN 0.533 nan 8.310 nan 0.000 0.443 101 W N 1.508 122.799 121.300 -0.015 0.000 3.239 101 W HA 0.487 5.147 4.660 0.000 0.000 0.348 101 W C 0.915 177.424 176.519 -0.016 0.000 1.183 101 W CA -0.983 56.354 57.345 -0.013 0.000 1.819 101 W CB -1.043 28.411 29.460 -0.011 0.000 1.091 101 W HN 0.168 nan 8.180 nan 0.000 0.629 102 G N 1.175 110.082 108.800 0.178 0.000 2.400 102 G HA2 0.357 4.317 3.960 0.000 0.000 0.301 102 G HA3 0.357 4.317 3.960 0.000 0.000 0.301 102 G C -0.471 174.462 174.900 0.054 0.000 1.154 102 G CA -0.589 44.566 45.100 0.091 0.000 0.852 102 G HN -0.244 nan 8.290 nan 0.000 0.511 103 K N 0.174 120.593 120.400 0.031 0.000 2.451 103 K HA 0.113 4.433 4.320 0.000 0.000 0.280 103 K C 0.183 176.777 176.600 -0.010 0.000 1.020 103 K CA -0.256 56.042 56.287 0.019 0.000 1.008 103 K CB 0.852 33.364 32.500 0.019 0.000 0.917 103 K HN 0.292 nan 8.250 nan 0.000 0.478 104 L N 4.269 125.483 121.223 -0.015 0.000 2.433 104 L HA 0.024 4.364 4.340 0.000 0.000 0.275 104 L C -0.454 176.322 176.870 -0.157 0.000 1.128 104 L CA 0.662 55.432 54.840 -0.115 0.000 0.875 104 L CB 0.323 42.308 42.059 -0.123 0.000 1.171 104 L HN 0.469 nan 8.230 nan 0.000 0.463 105 Q N 5.323 124.990 119.800 -0.222 0.000 2.303 105 Q HA 0.293 4.633 4.340 0.000 0.000 0.257 105 Q C -1.082 174.745 176.000 -0.288 0.000 0.941 105 Q CA -0.076 55.645 55.803 -0.136 0.000 0.931 105 Q CB 1.213 29.908 28.738 -0.071 0.000 1.215 105 Q HN 0.464 nan 8.270 nan 0.000 0.437 106 F N 0.200 120.113 119.950 -0.061 0.000 2.404 106 F HA 0.457 4.984 4.527 0.000 0.000 0.339 106 F C 1.284 177.056 175.800 -0.048 0.000 1.105 106 F CA -0.334 57.620 58.000 -0.077 0.000 1.087 106 F CB 1.309 40.241 39.000 -0.113 0.000 1.143 106 F HN 0.514 nan 8.300 nan 0.000 0.491 107 G N 0.799 109.662 108.800 0.105 0.000 2.616 107 G HA2 0.390 4.350 3.960 0.000 0.000 0.268 107 G HA3 0.390 4.350 3.960 0.000 0.000 0.268 107 G C 0.645 175.615 174.900 0.117 0.000 1.213 107 G CA -0.156 44.996 45.100 0.088 0.000 0.926 107 G HN 0.876 nan 8.290 nan 0.000 0.523 108 A N -0.913 121.960 122.820 0.088 0.000 2.168 108 A HA 0.505 4.825 4.320 0.000 0.000 0.215 108 A C 1.510 179.144 177.584 0.084 0.000 1.152 108 A CA 1.402 53.482 52.037 0.073 0.000 0.716 108 A CB -0.930 18.105 19.000 0.059 0.000 0.794 108 A HN 2.573 nan 8.150 nan 0.000 0.465 109 G N -1.653 107.218 108.800 0.118 0.000 2.777 109 G HA2 0.128 4.088 3.960 0.000 0.000 0.686 109 G HA3 0.128 4.088 3.960 0.000 0.000 0.686 109 G C -0.185 174.808 174.900 0.156 0.000 1.177 109 G CA -0.102 45.090 45.100 0.153 0.000 0.775 109 G HN 1.227 nan 8.290 nan 0.000 0.613 110 T N 1.165 115.844 114.554 0.210 0.000 2.771 110 T HA 0.574 4.924 4.350 0.000 0.000 0.281 110 T C 0.288 175.107 174.700 0.198 0.000 0.982 110 T CA -0.046 62.160 62.100 0.177 0.000 0.978 110 T CB 1.269 70.233 68.868 0.160 0.000 0.930 110 T HN 0.774 nan 8.240 nan 0.000 0.447 111 Q N 4.097 123.987 119.800 0.149 0.000 2.288 111 Q HA 0.434 4.774 4.340 0.000 0.000 0.258 111 Q C -1.145 174.945 176.000 0.150 0.000 0.957 111 Q CA -0.511 55.384 55.803 0.154 0.000 0.919 111 Q CB 0.838 29.642 28.738 0.110 0.000 1.185 111 Q HN 0.600 nan 8.270 nan 0.000 0.408 112 V N 4.851 124.885 119.914 0.200 0.000 2.417 112 V HA 0.324 4.444 4.120 0.000 0.000 0.291 112 V C -0.323 175.856 176.094 0.141 0.000 1.024 112 V CA -0.742 61.642 62.300 0.140 0.000 0.861 112 V CB 1.687 33.565 31.823 0.091 0.000 0.985 112 V HN 0.554 nan 8.190 nan 0.000 0.436 113 V N 5.806 125.777 119.914 0.095 0.000 2.347 113 V HA 0.356 4.476 4.120 0.000 0.000 0.280 113 V C -0.066 176.066 176.094 0.064 0.000 1.021 113 V CA -0.546 61.806 62.300 0.086 0.000 0.847 113 V CB 1.751 33.618 31.823 0.073 0.000 0.990 113 V HN 0.625 nan 8.190 nan 0.000 0.444 114 V N 4.216 124.170 119.914 0.067 0.000 2.318 114 V HA 0.224 4.344 4.120 0.000 0.000 0.271 114 V C 0.749 176.854 176.094 0.019 0.000 1.030 114 V CA -0.233 62.092 62.300 0.042 0.000 0.844 114 V CB 1.268 33.123 31.823 0.052 0.000 1.015 114 V HN 0.903 nan 8.190 nan 0.000 0.460 115 T N 9.172 123.730 114.554 0.006 0.000 2.888 115 T HA 0.166 4.516 4.350 0.000 0.000 0.301 115 T C -2.130 172.547 174.700 -0.037 0.000 1.001 115 T CA -0.332 61.758 62.100 -0.016 0.000 1.147 115 T CB 0.756 69.619 68.868 -0.009 0.000 0.931 115 T HN 0.498 nan 8.240 nan 0.000 0.541 116 P HA 0.225 nan 4.420 nan 0.000 0.275 116 P C -0.847 176.394 177.300 -0.097 0.000 1.227 116 P CA -0.620 62.425 63.100 -0.092 0.000 0.781 116 P CB 0.657 32.274 31.700 -0.138 0.000 0.906 117 D N 3.348 123.696 120.400 -0.087 0.000 2.343 117 D HA 0.164 4.804 4.640 0.000 0.000 0.255 117 D C 0.486 176.715 176.300 -0.118 0.000 1.187 117 D CA 0.246 54.198 54.000 -0.081 0.000 0.875 117 D CB 0.478 41.243 40.800 -0.058 0.000 1.136 117 D HN 0.267 nan 8.370 nan 0.000 0.469 118 I N -0.816 119.680 120.570 -0.122 0.000 2.412 118 I HA 0.244 4.414 4.170 0.000 0.000 0.296 118 I C 0.740 176.811 176.117 -0.077 0.000 0.987 118 I CA -0.753 60.461 61.300 -0.144 0.000 1.180 118 I CB 2.022 39.901 38.000 -0.203 0.000 1.340 118 I HN 0.087 nan 8.210 nan 0.000 0.455 119 Q N 3.996 123.764 119.800 -0.053 0.000 1.922 119 Q HA -0.027 4.313 4.340 0.000 0.000 0.201 119 Q C 0.203 176.200 176.000 -0.006 0.000 0.979 119 Q CA 1.716 57.508 55.803 -0.019 0.000 0.841 119 Q CB -0.197 28.541 28.738 0.001 0.000 0.903 119 Q HN 0.902 nan 8.270 nan 0.000 0.431 120 N N 0.663 119.369 118.700 0.010 0.000 2.576 120 N HA 0.320 5.061 4.740 0.000 0.000 0.269 120 N C -2.929 172.598 175.510 0.028 0.000 1.058 120 N CA -1.592 51.469 53.050 0.018 0.000 0.860 120 N CB 1.311 39.811 38.487 0.021 0.000 1.249 120 N HN -0.170 nan 8.380 nan 0.000 0.525 121 P HA 0.205 nan 4.420 nan 0.000 0.276 121 P C -1.046 176.281 177.300 0.045 0.000 1.235 121 P CA -0.011 63.102 63.100 0.022 0.000 0.772 121 P CB 0.529 32.240 31.700 0.018 0.000 0.871 122 D N 2.739 123.171 120.400 0.053 0.000 2.460 122 D HA 0.279 4.919 4.640 0.000 0.000 0.232 122 D C -2.814 173.530 176.300 0.072 0.000 1.079 122 D CA -2.486 51.545 54.000 0.051 0.000 0.864 122 D CB 0.464 41.268 40.800 0.007 0.000 1.048 122 D HN 0.064 nan 8.370 nan 0.000 0.523 123 P HA 0.421 nan 4.420 nan 0.000 0.268 123 P C -0.889 176.481 177.300 0.118 0.000 1.204 123 P CA -0.248 62.956 63.100 0.174 0.000 0.768 123 P CB 1.073 32.938 31.700 0.274 0.000 0.842 124 A N 2.494 125.349 122.820 0.059 0.000 2.566 124 A HA 0.535 4.855 4.320 0.000 0.000 0.297 124 A C -1.436 175.891 177.584 -0.428 0.000 1.059 124 A CA -0.511 51.363 52.037 -0.273 0.000 0.691 124 A CB 1.202 19.929 19.000 -0.454 0.000 1.282 124 A HN 0.245 nan 8.150 nan 0.000 0.401 125 V N 3.032 122.517 119.914 -0.716 0.000 2.334 125 V HA 0.431 4.551 4.120 0.000 0.000 0.281 125 V C -1.241 174.605 176.094 -0.413 0.000 1.016 125 V CA -0.337 61.627 62.300 -0.560 0.000 0.832 125 V CB 0.315 31.695 31.823 -0.737 0.000 0.999 125 V HN 0.710 nan 8.190 nan 0.000 0.439 126 Y N 2.363 122.697 120.300 0.058 0.000 2.361 126 Y HA 0.519 5.069 4.550 0.000 0.000 0.332 126 Y C 0.447 176.419 175.900 0.121 0.000 1.101 126 Y CA -0.747 57.408 58.100 0.091 0.000 1.137 126 Y CB 1.261 39.780 38.460 0.099 0.000 1.207 126 Y HN 0.550 nan 8.280 nan 0.000 0.463 127 Q N 3.044 123.008 119.800 0.275 0.000 2.256 127 Q HA 0.533 4.873 4.340 0.000 0.000 0.254 127 Q C -1.553 174.558 176.000 0.185 0.000 0.916 127 Q CA -0.411 55.519 55.803 0.211 0.000 0.932 127 Q CB 0.677 29.514 28.738 0.164 0.000 1.207 127 Q HN 0.661 nan 8.270 nan 0.000 0.426 128 L N 3.904 125.232 121.223 0.175 0.000 2.333 128 L HA 0.597 4.937 4.340 0.000 0.000 0.280 128 L C -0.032 176.903 176.870 0.109 0.000 1.004 128 L CA -0.987 53.930 54.840 0.128 0.000 0.820 128 L CB 1.480 43.611 42.059 0.121 0.000 1.247 128 L HN 0.536 nan 8.230 nan 0.000 0.416 129 R N 1.880 122.427 120.500 0.079 0.000 2.643 129 R HA 0.303 4.643 4.340 0.000 0.000 0.272 129 R C -0.640 175.685 176.300 0.042 0.000 0.995 129 R CA -0.609 55.529 56.100 0.065 0.000 1.032 129 R CB 1.867 32.202 30.300 0.057 0.000 1.126 129 R HN 0.704 nan 8.270 nan 0.000 0.505 130 D N -0.603 119.815 120.400 0.031 0.000 2.348 130 D HA 0.030 4.671 4.640 0.000 0.000 0.249 130 D C 0.575 176.880 176.300 0.009 0.000 1.110 130 D CA -0.268 53.740 54.000 0.012 0.000 0.967 130 D CB 0.962 41.762 40.800 0.000 0.000 1.139 130 D HN 0.416 nan 8.370 nan 0.000 0.466 131 S N 1.418 117.118 115.700 0.000 0.000 2.329 131 S HA -0.131 4.339 4.470 0.000 0.000 0.215 131 S C 1.428 176.029 174.600 0.000 0.000 1.031 131 S CA 0.660 58.860 58.200 -0.001 0.000 0.985 131 S CB -0.200 62.996 63.200 -0.006 0.000 0.917 131 S HN 0.558 nan 8.310 nan 0.000 0.441 132 K N 0.597 120.995 120.400 -0.004 0.000 2.311 132 K HA 0.297 4.617 4.320 0.000 0.000 0.206 132 K C 0.689 177.289 176.600 0.001 0.000 1.056 132 K CA 0.778 57.063 56.287 -0.003 0.000 1.051 132 K CB -0.378 32.118 32.500 -0.007 0.000 1.299 132 K HN 0.335 nan 8.250 nan 0.000 0.461 133 S N 0.984 116.683 115.700 -0.001 0.000 2.539 133 S HA 0.157 4.627 4.470 0.000 0.000 0.185 133 S C -0.936 173.664 174.600 0.001 0.000 1.181 133 S CA -0.443 57.758 58.200 0.003 0.000 1.216 133 S CB 0.363 63.565 63.200 0.003 0.000 1.476 133 S HN 0.310 nan 8.310 nan 0.000 0.395 134 S N 1.147 116.847 115.700 -0.001 0.000 2.645 134 S HA 0.309 4.779 4.470 0.000 0.000 0.266 134 S C 0.662 175.269 174.600 0.011 0.000 1.258 134 S CA -0.159 58.038 58.200 -0.006 0.000 0.990 134 S CB 0.549 63.735 63.200 -0.023 0.000 0.967 134 S HN 0.736 nan 8.310 nan 0.000 0.556 135 D N 0.927 121.336 120.400 0.016 0.000 2.427 135 D HA 0.183 4.823 4.640 0.000 0.000 0.224 135 D C 0.277 176.610 176.300 0.056 0.000 1.157 135 D CA -0.226 53.794 54.000 0.034 0.000 0.828 135 D CB -0.024 40.796 40.800 0.033 0.000 0.974 135 D HN 0.505 nan 8.370 nan 0.000 0.498 136 K N -1.676 118.759 120.400 0.058 0.000 2.305 136 K HA 0.656 4.976 4.320 0.000 0.000 0.268 136 K C -0.958 175.707 176.600 0.109 0.000 1.034 136 K CA -0.669 55.678 56.287 0.099 0.000 0.879 136 K CB 1.187 33.768 32.500 0.136 0.000 1.506 136 K HN -0.109 nan 8.250 nan 0.000 0.425 137 S N -0.863 114.941 115.700 0.173 0.000 2.806 137 S HA 0.693 5.163 4.470 0.000 0.000 0.306 137 S C -1.444 173.315 174.600 0.265 0.000 1.167 137 S CA -0.709 57.604 58.200 0.188 0.000 0.847 137 S CB 1.951 65.274 63.200 0.205 0.000 1.216 137 S HN 0.378 nan 8.310 nan 0.000 0.532 138 V N 0.749 120.825 119.914 0.269 0.000 2.808 138 V HA 0.451 4.572 4.120 0.000 0.000 0.308 138 V C -1.206 175.094 176.094 0.342 0.000 1.099 138 V CA -0.567 61.931 62.300 0.329 0.000 0.920 138 V CB 1.661 33.608 31.823 0.207 0.000 1.014 138 V HN 1.055 nan 8.190 nan 0.000 0.425 139 c N 5.495 124.345 118.600 0.417 0.000 2.303 139 c HA 0.662 5.232 4.570 0.000 0.000 0.326 139 c C -0.122 174.233 174.090 0.442 0.000 1.285 139 c CA -0.710 55.852 56.329 0.389 0.000 1.675 139 c CB 0.700 43.439 42.510 0.382 0.000 2.289 139 c HN 0.710 nan 8.230 nan 0.000 0.512 140 L N 4.553 125.999 121.223 0.373 0.000 2.280 140 L HA 0.585 4.925 4.340 0.000 0.000 0.287 140 L C -0.759 176.308 176.870 0.329 0.000 1.023 140 L CA -0.073 54.989 54.840 0.371 0.000 0.819 140 L CB 0.279 42.539 42.059 0.335 0.000 1.212 140 L HN 0.613 nan 8.230 nan 0.000 0.420 141 F N 5.116 125.118 119.950 0.086 0.000 2.371 141 F HA 0.616 5.143 4.527 0.000 0.000 0.363 141 F C -0.030 175.886 175.800 0.194 0.000 1.122 141 F CA -0.154 57.769 58.000 -0.128 0.000 1.129 141 F CB 0.701 39.334 39.000 -0.613 0.000 1.173 141 F HN 0.596 nan 8.300 nan 0.000 0.489 142 T N 3.866 118.486 114.554 0.111 0.000 2.887 142 T HA 0.356 4.706 4.350 0.000 0.000 0.292 142 T C -0.667 174.023 174.700 -0.017 0.000 1.087 142 T CA -0.329 61.809 62.100 0.062 0.000 1.009 142 T CB 1.044 70.022 68.868 0.183 0.000 1.203 142 T HN 0.558 nan 8.240 nan 0.000 0.518 143 D N 0.233 120.551 120.400 -0.137 0.000 3.041 143 D HA -0.143 4.497 4.640 0.000 0.000 0.220 143 D C 0.073 176.269 176.300 -0.174 0.000 1.157 143 D CA 1.286 55.220 54.000 -0.110 0.000 0.876 143 D CB -1.883 38.984 40.800 0.111 0.000 1.107 143 D HN 0.467 nan 8.370 nan 0.000 0.422 144 F N 0.170 119.941 119.950 -0.299 0.000 2.291 144 F HA 0.593 5.120 4.527 0.000 0.000 0.305 144 F C 0.980 176.674 175.800 -0.177 0.000 1.171 144 F CA -1.186 56.638 58.000 -0.293 0.000 1.090 144 F CB 0.307 38.937 39.000 -0.617 0.000 1.436 144 F HN -0.301 nan 8.300 nan 0.000 0.509 145 D N -0.443 120.080 120.400 0.205 0.000 2.339 145 D HA 0.190 4.830 4.640 0.000 0.000 0.245 145 D C 0.668 177.032 176.300 0.106 0.000 1.115 145 D CA -0.047 54.015 54.000 0.102 0.000 0.917 145 D CB 1.655 42.530 40.800 0.124 0.000 1.192 145 D HN 0.554 nan 8.370 nan 0.000 0.428 146 S N 0.854 116.564 115.700 0.017 0.000 2.522 146 S HA -0.069 4.401 4.470 0.000 0.000 0.227 146 S C 1.477 176.119 174.600 0.070 0.000 0.986 146 S CA 0.456 58.666 58.200 0.018 0.000 0.929 146 S CB 0.019 63.203 63.200 -0.028 0.000 0.769 146 S HN 0.495 nan 8.310 nan 0.000 0.529 147 Q N 0.549 120.397 119.800 0.080 0.000 2.389 147 Q HA 0.067 4.407 4.340 0.000 0.000 0.204 147 Q C -0.010 176.057 176.000 0.110 0.000 0.944 147 Q CA 0.493 56.344 55.803 0.081 0.000 0.908 147 Q CB -0.029 28.746 28.738 0.062 0.000 1.002 147 Q HN 0.264 nan 8.270 nan 0.000 0.493 148 T N 2.539 117.193 114.554 0.167 0.000 2.752 148 T HA 0.118 4.468 4.350 0.000 0.000 0.295 148 T C -0.079 174.718 174.700 0.161 0.000 0.923 148 T CA -0.170 62.029 62.100 0.165 0.000 1.112 148 T CB 0.173 69.160 68.868 0.198 0.000 0.884 148 T HN 0.063 nan 8.240 nan 0.000 0.525 149 N N 2.982 121.745 118.700 0.105 0.000 2.426 149 N HA 0.328 5.068 4.740 0.000 0.000 0.275 149 N C 0.071 175.629 175.510 0.081 0.000 1.019 149 N CA -0.436 52.677 53.050 0.104 0.000 0.941 149 N CB 1.574 40.113 38.487 0.087 0.000 1.123 149 N HN 0.434 nan 8.380 nan 0.000 0.486 150 V N 0.049 120.025 119.914 0.103 0.000 2.732 150 V HA 0.485 4.605 4.120 0.000 0.000 0.297 150 V C 0.857 177.031 176.094 0.132 0.000 1.060 150 V CA -0.469 61.914 62.300 0.139 0.000 1.038 150 V CB 1.177 33.134 31.823 0.223 0.000 1.003 150 V HN 0.443 nan 8.190 nan 0.000 0.481 151 S N 1.698 117.475 115.700 0.127 0.000 2.718 151 S HA 0.466 4.937 4.470 0.000 0.000 0.292 151 S C -0.026 174.610 174.600 0.059 0.000 1.125 151 S CA -0.796 57.452 58.200 0.079 0.000 1.013 151 S CB 1.025 64.257 63.200 0.053 0.000 1.192 151 S HN 0.931 nan 8.310 nan 0.000 0.535 152 Q N 0.916 120.730 119.800 0.024 0.000 2.397 152 Q HA 0.291 4.631 4.340 0.000 0.000 0.193 152 Q C 0.243 176.218 176.000 -0.043 0.000 1.083 152 Q CA -0.364 55.440 55.803 0.001 0.000 1.108 152 Q CB -0.314 28.421 28.738 -0.004 0.000 1.172 152 Q HN 0.729 nan 8.270 nan 0.000 0.617 153 S N -0.757 114.904 115.700 -0.065 0.000 2.576 153 S HA 0.149 4.619 4.470 0.000 0.000 0.276 153 S C 0.693 175.219 174.600 -0.123 0.000 1.339 153 S CA -0.517 57.608 58.200 -0.126 0.000 1.039 153 S CB 1.160 64.279 63.200 -0.136 0.000 0.902 153 S HN 0.451 nan 8.310 nan 0.000 0.516 154 K N 1.118 121.422 120.400 -0.160 0.000 1.975 154 K HA 0.010 4.330 4.320 0.000 0.000 0.210 154 K C 0.621 177.149 176.600 -0.121 0.000 1.041 154 K CA 1.298 57.508 56.287 -0.127 0.000 0.942 154 K CB -0.135 32.289 32.500 -0.126 0.000 0.729 154 K HN 0.713 nan 8.250 nan 0.000 0.439 155 D N -1.381 118.923 120.400 -0.160 0.000 3.577 155 D HA 0.100 4.740 4.640 0.000 0.000 0.195 155 D C -0.264 175.925 176.300 -0.186 0.000 1.366 155 D CA 0.052 53.968 54.000 -0.140 0.000 1.184 155 D CB 0.551 41.280 40.800 -0.118 0.000 1.206 155 D HN -0.004 nan 8.370 nan 0.000 0.525 156 S N 0.183 115.773 115.700 -0.183 0.000 2.526 156 S HA 0.294 4.764 4.470 0.000 0.000 0.247 156 S C -0.125 174.265 174.600 -0.351 0.000 1.076 156 S CA -0.391 57.681 58.200 -0.213 0.000 1.105 156 S CB -0.095 63.046 63.200 -0.099 0.000 0.793 156 S HN 0.324 nan 8.310 nan 0.000 0.458 157 D N 0.607 120.720 120.400 -0.478 0.000 2.753 157 D HA 0.094 4.734 4.640 0.000 0.000 0.291 157 D C -0.035 175.729 176.300 -0.893 0.000 1.075 157 D CA 0.173 53.837 54.000 -0.559 0.000 0.946 157 D CB 0.196 40.802 40.800 -0.324 0.000 1.376 157 D HN 0.304 nan 8.370 nan 0.000 0.482 158 V N 2.585 122.068 119.914 -0.720 0.000 2.320 158 V HA 0.184 4.304 4.120 0.000 0.000 0.265 158 V C -0.979 174.699 176.094 -0.692 0.000 1.048 158 V CA -0.605 61.301 62.300 -0.657 0.000 0.865 158 V CB -0.461 31.174 31.823 -0.314 0.000 1.043 158 V HN 0.052 nan 8.190 nan 0.000 0.474 159 Y N 5.134 125.035 120.300 -0.664 0.000 2.504 159 Y HA 0.526 5.076 4.550 0.000 0.000 0.351 159 Y C 0.431 175.908 175.900 -0.704 0.000 0.988 159 Y CA -0.465 57.155 58.100 -0.799 0.000 1.239 159 Y CB 0.423 38.052 38.460 -1.385 0.000 1.128 159 Y HN 0.452 nan 8.280 nan 0.000 0.525 160 I N 4.007 124.426 120.570 -0.251 0.000 2.362 160 I HA 0.246 4.416 4.170 0.000 0.000 0.289 160 I C 0.330 176.462 176.117 0.026 0.000 0.994 160 I CA -0.837 60.399 61.300 -0.107 0.000 1.158 160 I CB 1.677 39.609 38.000 -0.112 0.000 1.315 160 I HN 0.559 nan 8.210 nan 0.000 0.451 161 T N 1.089 115.734 114.554 0.152 0.000 2.849 161 T HA 0.258 4.608 4.350 0.000 0.000 0.284 161 T C -0.070 174.757 174.700 0.211 0.000 1.004 161 T CA -0.872 61.352 62.100 0.206 0.000 1.021 161 T CB 1.061 70.104 68.868 0.291 0.000 1.013 161 T HN 0.346 nan 8.240 nan 0.000 0.527 162 D N 0.887 121.397 120.400 0.182 0.000 2.344 162 D HA 0.179 4.820 4.640 0.000 0.000 0.244 162 D C 0.276 176.702 176.300 0.210 0.000 1.134 162 D CA -0.386 53.721 54.000 0.179 0.000 0.930 162 D CB 0.559 41.442 40.800 0.138 0.000 1.175 162 D HN 0.696 nan 8.370 nan 0.000 0.437 163 K N 0.563 121.101 120.400 0.229 0.000 2.416 163 K HA 0.181 4.501 4.320 0.000 0.000 0.283 163 K C -0.599 176.088 176.600 0.144 0.000 1.037 163 K CA 0.034 56.477 56.287 0.261 0.000 0.995 163 K CB 0.133 32.850 32.500 0.361 0.000 0.938 163 K HN 0.562 nan 8.250 nan 0.000 0.475 164 T N -0.452 114.159 114.554 0.095 0.000 2.887 164 T HA 0.481 4.831 4.350 0.000 0.000 0.292 164 T C -0.641 174.040 174.700 -0.033 0.000 1.087 164 T CA -0.996 61.128 62.100 0.039 0.000 1.009 164 T CB 1.635 70.538 68.868 0.058 0.000 1.203 164 T HN 0.251 nan 8.240 nan 0.000 0.518 165 V N 1.906 121.795 119.914 -0.041 0.000 2.495 165 V HA 0.637 4.757 4.120 0.000 0.000 0.298 165 V C -0.474 175.582 176.094 -0.064 0.000 1.031 165 V CA -0.971 61.277 62.300 -0.087 0.000 0.871 165 V CB 0.959 32.734 31.823 -0.080 0.000 0.988 165 V HN 0.950 nan 8.190 nan 0.000 0.432 166 L N 1.088 122.263 121.223 -0.080 0.000 2.329 166 L HA 0.851 5.191 4.340 0.000 0.000 0.279 166 L C -0.477 176.355 176.870 -0.063 0.000 1.014 166 L CA -0.215 54.595 54.840 -0.049 0.000 0.814 166 L CB 1.523 43.573 42.059 -0.015 0.000 1.257 166 L HN 0.429 nan 8.230 nan 0.000 0.424 167 D N 3.544 123.920 120.400 -0.040 0.000 2.485 167 D HA 0.313 4.953 4.640 0.000 0.000 0.256 167 D C -0.359 175.939 176.300 -0.003 0.000 1.141 167 D CA -0.230 53.747 54.000 -0.037 0.000 0.942 167 D CB 0.549 41.326 40.800 -0.039 0.000 1.003 167 D HN 0.671 nan 8.370 nan 0.000 0.507 168 M N 2.593 122.211 119.600 0.030 0.000 2.802 168 M HA -0.004 4.476 4.480 0.000 0.000 0.335 168 M C 0.514 176.840 176.300 0.044 0.000 1.744 168 M CA 0.480 55.814 55.300 0.057 0.000 1.363 168 M CB 0.115 32.793 32.600 0.129 0.000 1.965 168 M HN 0.002 nan 8.290 nan 0.000 0.460 169 R N 2.393 122.906 120.500 0.021 0.000 3.688 169 R HA 0.104 4.444 4.340 0.000 0.000 0.194 169 R C 0.084 176.394 176.300 0.016 0.000 1.677 169 R CA -0.254 55.855 56.100 0.014 0.000 1.351 169 R CB -0.237 30.065 30.300 0.004 0.000 1.338 169 R HN 0.664 nan 8.270 nan 0.000 0.731 170 S N 0.432 116.148 115.700 0.026 0.000 4.567 170 S HA 0.058 4.528 4.470 0.000 0.000 0.167 170 S C 0.511 175.122 174.600 0.019 0.000 1.007 170 S CA -0.367 57.843 58.200 0.018 0.000 1.212 170 S CB 0.068 63.277 63.200 0.016 0.000 1.741 170 S HN 0.365 nan 8.310 nan 0.000 0.689 171 M N 2.513 122.134 119.600 0.035 0.000 2.673 171 M HA 0.420 4.901 4.480 0.000 0.000 0.334 171 M C -1.009 175.336 176.300 0.074 0.000 1.211 171 M CA 0.205 55.527 55.300 0.035 0.000 0.962 171 M CB -0.383 32.221 32.600 0.007 0.000 1.343 171 M HN 0.193 nan 8.290 nan 0.000 0.511 172 D N 0.557 120.999 120.400 0.070 0.000 2.837 172 D HA -0.261 4.379 4.640 0.000 0.000 0.230 172 D C -0.717 175.641 176.300 0.098 0.000 1.152 172 D CA 0.698 54.734 54.000 0.061 0.000 0.736 172 D CB -1.123 39.696 40.800 0.031 0.000 1.084 172 D HN 0.389 nan 8.370 nan 0.000 0.429 173 F N 1.519 121.450 119.950 -0.033 0.000 2.420 173 F HA 0.285 4.812 4.527 0.000 0.000 0.352 173 F C 0.653 176.425 175.800 -0.047 0.000 1.108 173 F CA -0.152 57.824 58.000 -0.040 0.000 1.162 173 F CB 0.590 39.566 39.000 -0.040 0.000 1.118 173 F HN -0.287 nan 8.300 nan 0.000 0.510 174 K N 4.324 124.351 120.400 -0.621 0.000 2.207 174 K HA 0.647 4.967 4.320 0.000 0.000 0.255 174 K C -1.108 174.987 176.600 -0.841 0.000 0.941 174 K CA -0.881 55.088 56.287 -0.530 0.000 0.825 174 K CB 1.868 34.177 32.500 -0.319 0.000 1.119 174 K HN 0.638 nan 8.250 nan 0.000 0.430 175 S N 1.005 116.397 115.700 -0.513 0.000 2.546 175 S HA 0.318 4.788 4.470 0.000 0.000 0.272 175 S C -0.976 173.408 174.600 -0.361 0.000 1.140 175 S CA -1.165 56.765 58.200 -0.449 0.000 0.920 175 S CB 0.860 63.921 63.200 -0.233 0.000 1.083 175 S HN 0.608 nan 8.310 nan 0.000 0.476 176 N N 1.440 119.816 118.700 -0.540 0.000 2.529 176 N HA 0.624 5.365 4.740 0.000 0.000 0.278 176 N C -0.410 174.702 175.510 -0.663 0.000 1.146 176 N CA -0.322 52.306 53.050 -0.702 0.000 0.980 176 N CB 1.072 38.830 38.487 -1.216 0.000 1.124 176 N HN 0.825 nan 8.380 nan 0.000 0.458 177 S N 0.147 115.687 115.700 -0.265 0.000 2.556 177 S HA 0.867 5.337 4.470 0.000 0.000 0.271 177 S C -1.293 173.455 174.600 0.247 0.000 1.135 177 S CA -0.970 57.256 58.200 0.044 0.000 0.858 177 S CB 2.026 65.264 63.200 0.064 0.000 1.114 177 S HN 0.660 nan 8.310 nan 0.000 0.468 178 A N 1.045 124.083 122.820 0.364 0.000 2.549 178 A HA 0.811 5.131 4.320 0.000 0.000 0.297 178 A C -1.414 176.441 177.584 0.451 0.000 1.061 178 A CA -0.792 51.484 52.037 0.398 0.000 0.690 178 A CB 1.680 20.954 19.000 0.457 0.000 1.287 178 A HN 1.177 nan 8.150 nan 0.000 0.402 179 V N 0.918 121.103 119.914 0.451 0.000 2.540 179 V HA 0.766 4.886 4.120 0.000 0.000 0.302 179 V C 0.295 176.707 176.094 0.530 0.000 1.035 179 V CA -0.119 62.480 62.300 0.498 0.000 0.873 179 V CB 1.516 33.594 31.823 0.425 0.000 0.992 179 V HN 1.463 nan 8.190 nan 0.000 0.428 180 A N 4.898 128.025 122.820 0.512 0.000 2.342 180 A HA 0.977 5.298 4.320 0.000 0.000 0.323 180 A C -1.208 176.685 177.584 0.515 0.000 1.125 180 A CA -0.572 51.644 52.037 0.298 0.000 0.785 180 A CB 1.167 20.102 19.000 -0.109 0.000 1.221 180 A HN 1.244 nan 8.150 nan 0.000 0.463 181 W N 1.002 122.400 121.300 0.163 0.000 3.118 181 W HA 0.800 5.460 4.660 0.000 0.000 0.328 181 W C -0.713 175.671 176.519 -0.225 0.000 1.239 181 W CA -0.602 56.788 57.345 0.076 0.000 1.176 181 W CB 1.094 30.621 29.460 0.113 0.000 1.433 181 W HN 0.718 nan 8.180 nan 0.000 0.562 182 S N 0.683 116.123 115.700 -0.434 0.000 2.627 182 S HA 0.318 4.788 4.470 0.000 0.000 0.283 182 S C -0.085 174.446 174.600 -0.114 0.000 1.127 182 S CA -0.480 57.366 58.200 -0.591 0.000 0.863 182 S CB 1.725 64.093 63.200 -1.387 0.000 1.121 182 S HN 0.613 nan 8.310 nan 0.000 0.479 183 N N 1.392 120.076 118.700 -0.027 0.000 2.176 183 N HA 0.158 4.898 4.740 0.000 0.000 0.187 183 N C 0.106 175.633 175.510 0.029 0.000 1.043 183 N CA 0.993 54.091 53.050 0.079 0.000 0.851 183 N CB -0.160 38.396 38.487 0.115 0.000 1.018 183 N HN 0.531 nan 8.380 nan 0.000 0.436 184 K N 0.491 120.885 120.400 -0.010 0.000 2.237 184 K HA 0.162 4.482 4.320 0.000 0.000 0.270 184 K C -0.508 176.117 176.600 0.042 0.000 1.015 184 K CA -0.154 56.142 56.287 0.015 0.000 0.949 184 K CB 0.579 33.082 32.500 0.006 0.000 0.976 184 K HN 0.142 nan 8.250 nan 0.000 0.472 185 S N 2.332 118.084 115.700 0.087 0.000 3.700 185 S HA 0.163 4.633 4.470 0.000 0.000 0.192 185 S C -1.076 173.601 174.600 0.129 0.000 1.430 185 S CA -0.793 57.498 58.200 0.151 0.000 0.999 185 S CB -0.127 63.159 63.200 0.143 0.000 1.411 185 S HN 0.503 nan 8.310 nan 0.000 0.491 186 D N 1.648 122.130 120.400 0.138 0.000 3.163 186 D HA 0.390 5.030 4.640 0.000 0.000 0.284 186 D C -0.984 175.426 176.300 0.185 0.000 1.368 186 D CA -0.172 53.895 54.000 0.112 0.000 0.895 186 D CB -0.012 40.827 40.800 0.065 0.000 1.061 186 D HN 0.535 nan 8.370 nan 0.000 0.496 187 F N 0.924 120.874 119.950 0.001 0.000 2.722 187 F HA 0.592 5.119 4.527 0.000 0.000 0.336 187 F C -1.347 174.469 175.800 0.026 0.000 1.216 187 F CA -0.837 57.164 58.000 0.001 0.000 1.065 187 F CB 0.660 39.663 39.000 0.004 0.000 1.325 187 F HN 0.060 nan 8.300 nan 0.000 0.524 188 A N 3.270 125.822 122.820 -0.447 0.000 2.616 188 A HA 0.584 4.904 4.320 0.000 0.000 0.253 188 A C 0.348 177.620 177.584 -0.520 0.000 1.239 188 A CA -0.166 51.667 52.037 -0.340 0.000 0.914 188 A CB 0.557 19.462 19.000 -0.159 0.000 1.454 188 A HN 0.906 nan 8.150 nan 0.000 0.460 189 c N -1.038 117.454 118.600 -0.179 0.000 2.512 189 c HA 0.302 4.872 4.570 0.000 0.000 0.276 189 c C 2.991 177.174 174.090 0.155 0.000 1.368 189 c CA 0.817 57.147 56.329 0.002 0.000 1.755 189 c CB -1.133 41.482 42.510 0.176 0.000 2.008 189 c HN 0.827 nan 8.230 nan 0.000 0.511 190 A N 0.825 123.620 122.820 -0.040 0.000 1.930 190 A HA -0.130 4.191 4.320 0.000 0.000 0.217 190 A C 1.723 179.190 177.584 -0.195 0.000 1.175 190 A CA 1.533 53.402 52.037 -0.281 0.000 0.627 190 A CB -0.462 18.293 19.000 -0.408 0.000 0.815 190 A HN 0.547 nan 8.150 nan 0.000 0.443 191 N N -0.256 118.312 118.700 -0.220 0.000 2.346 191 N HA 0.335 5.075 4.740 0.000 0.000 0.225 191 N C 0.705 176.075 175.510 -0.234 0.000 1.144 191 N CA 0.696 53.627 53.050 -0.199 0.000 0.837 191 N CB 0.199 38.582 38.487 -0.172 0.000 1.069 191 N HN 0.410 nan 8.380 nan 0.000 0.487 192 A N -1.091 121.594 122.820 -0.225 0.000 2.138 192 A HA 0.302 4.622 4.320 0.000 0.000 0.203 192 A C 0.317 177.638 177.584 -0.437 0.000 1.286 192 A CA 0.116 51.979 52.037 -0.289 0.000 0.929 192 A CB 0.183 18.982 19.000 -0.335 0.000 0.975 192 A HN 0.184 nan 8.150 nan 0.000 0.480 193 F N 0.283 120.201 119.950 -0.052 0.000 2.749 193 F HA 0.309 4.836 4.527 0.000 0.000 0.380 193 F C 1.142 176.889 175.800 -0.089 0.000 1.365 193 F CA -0.633 57.318 58.000 -0.081 0.000 1.186 193 F CB 0.397 39.293 39.000 -0.173 0.000 1.080 193 F HN 0.037 nan 8.300 nan 0.000 0.513 194 N N 0.454 119.165 118.700 0.019 0.000 2.216 194 N HA -0.092 4.648 4.740 0.000 0.000 0.183 194 N C 0.654 176.158 175.510 -0.011 0.000 1.017 194 N CA 1.023 54.061 53.050 -0.020 0.000 0.861 194 N CB 0.046 38.502 38.487 -0.052 0.000 0.986 194 N HN 0.153 nan 8.380 nan 0.000 0.428 195 N N 0.779 119.472 118.700 -0.011 0.000 3.301 195 N HA 0.079 4.819 4.740 0.000 0.000 0.289 195 N C -1.456 174.066 175.510 0.019 0.000 1.343 195 N CA 0.157 53.204 53.050 -0.006 0.000 1.136 195 N CB 0.168 38.642 38.487 -0.021 0.000 1.402 195 N HN -0.052 nan 8.380 nan 0.000 0.516 196 S N 1.386 117.108 115.700 0.037 0.000 2.562 196 S HA 0.313 4.783 4.470 0.000 0.000 0.274 196 S C -0.407 174.205 174.600 0.020 0.000 1.160 196 S CA -0.755 57.480 58.200 0.058 0.000 0.933 196 S CB 0.528 63.820 63.200 0.153 0.000 1.100 196 S HN 0.240 nan 8.310 nan 0.000 0.468 197 I N 4.283 124.865 120.570 0.021 0.000 2.455 197 I HA 0.331 4.501 4.170 0.000 0.000 0.303 197 I C -0.273 175.842 176.117 -0.003 0.000 1.180 197 I CA 0.350 61.658 61.300 0.012 0.000 1.469 197 I CB -1.221 36.794 38.000 0.026 0.000 1.480 197 I HN 0.507 nan 8.210 nan 0.000 0.669 198 I N 6.930 127.479 120.570 -0.036 0.000 2.412 198 I HA 0.383 4.553 4.170 0.000 0.000 0.296 198 I C -1.864 174.250 176.117 -0.004 0.000 0.987 198 I CA -1.866 59.385 61.300 -0.082 0.000 1.180 198 I CB 2.291 40.142 38.000 -0.247 0.000 1.340 198 I HN 0.286 nan 8.210 nan 0.000 0.455 199 P HA 0.072 nan 4.420 nan 0.000 0.269 199 P C 0.261 177.598 177.300 0.062 0.000 1.209 199 P CA -0.160 62.981 63.100 0.069 0.000 0.776 199 P CB 0.621 32.386 31.700 0.109 0.000 0.876 200 E N 0.938 121.172 120.200 0.057 0.000 2.427 200 E HA -0.093 4.257 4.350 0.000 0.000 0.196 200 E C 0.112 176.757 176.600 0.075 0.000 1.028 200 E CA 0.701 57.133 56.400 0.055 0.000 0.864 200 E CB 0.109 29.831 29.700 0.037 0.000 0.813 200 E HN 0.586 nan 8.360 nan 0.000 0.514 201 D N 0.540 120.993 120.400 0.088 0.000 2.738 201 D HA 0.021 4.661 4.640 0.000 0.000 0.246 201 D C -0.274 176.110 176.300 0.141 0.000 1.270 201 D CA -0.177 53.889 54.000 0.111 0.000 0.833 201 D CB 0.041 40.900 40.800 0.098 0.000 1.040 201 D HN -0.273 nan 8.370 nan 0.000 0.487 202 T N 1.052 115.685 114.554 0.133 0.000 2.832 202 T HA 0.151 4.501 4.350 0.000 0.000 0.296 202 T C -0.139 174.629 174.700 0.114 0.000 0.968 202 T CA -0.354 61.806 62.100 0.100 0.000 1.107 202 T CB 0.724 69.595 68.868 0.005 0.000 0.916 202 T HN 0.099 nan 8.240 nan 0.000 0.517 203 F N 3.072 122.950 119.950 -0.120 0.000 2.506 203 F HA 0.330 4.857 4.527 0.000 0.000 0.371 203 F C -0.194 175.430 175.800 -0.293 0.000 1.078 203 F CA -0.430 57.501 58.000 -0.116 0.000 1.195 203 F CB 0.195 39.138 39.000 -0.096 0.000 1.099 203 F HN 0.526 nan 8.300 nan 0.000 0.548 204 F N 6.612 126.349 119.950 -0.356 0.000 2.366 204 F HA 0.329 4.856 4.527 0.000 0.000 0.357 204 F C -1.997 173.637 175.800 -0.277 0.000 1.107 204 F CA -1.764 56.086 58.000 -0.250 0.000 1.208 204 F CB 0.328 39.212 39.000 -0.193 0.000 1.464 204 F HN 0.266 nan 8.300 nan 0.000 0.501 205 P HA 0.566 nan 4.420 nan 0.000 0.300 205 P C -0.868 176.490 177.300 0.096 0.000 1.326 205 P CA -0.319 62.790 63.100 0.015 0.000 0.844 205 P CB 1.969 33.767 31.700 0.164 0.000 0.992 206 S N 0.000 115.739 115.700 0.065 0.000 2.498 206 S HA 0.000 4.470 4.470 0.000 0.000 0.327 206 S CA 0.000 58.242 58.200 0.070 0.000 1.107 206 S CB 0.000 63.242 63.200 0.070 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517