REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2z6z_1_E DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHSELP 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 0.000 174.635 174.600 0.058 0.000 1.055 2 S CA 0.000 58.237 58.200 0.062 0.000 1.107 2 S CB 0.000 63.255 63.200 0.092 0.000 0.593 3 V N -1.612 118.343 119.914 0.068 0.000 3.159 3 V HA 0.577 4.693 4.120 -0.007 0.000 0.333 3 V C -0.573 175.520 176.094 -0.003 0.000 1.424 3 V CA -0.321 62.000 62.300 0.035 0.000 1.125 3 V CB 0.107 31.963 31.823 0.055 0.000 1.075 3 V HN 0.695 nan 8.190 nan 0.000 0.482 4 I N 2.005 122.609 120.570 0.056 0.000 2.428 4 I HA 0.564 4.730 4.170 -0.007 0.000 0.279 4 I C 0.143 176.369 176.117 0.181 0.000 1.040 4 I CA -0.414 60.915 61.300 0.048 0.000 1.171 4 I CB 1.187 39.216 38.000 0.049 0.000 1.312 4 I HN 0.162 nan 8.210 nan 0.000 0.470 5 K N 6.418 126.882 120.400 0.108 0.000 2.107 5 K HA 0.342 4.658 4.320 -0.007 0.000 0.251 5 K C -1.461 175.299 176.600 0.267 0.000 1.012 5 K CA -1.568 54.817 56.287 0.164 0.000 0.920 5 K CB 0.973 33.517 32.500 0.073 0.000 1.033 5 K HN 0.097 nan 8.250 nan 0.000 0.478 6 P HA -0.069 nan 4.420 nan 0.000 0.220 6 P C -0.567 176.872 177.300 0.232 0.000 1.148 6 P CA 1.360 64.654 63.100 0.324 0.000 0.803 6 P CB 0.388 32.206 31.700 0.196 0.000 0.782 7 D N -0.480 120.017 120.400 0.162 0.000 2.593 7 D HA 0.296 4.932 4.640 -0.007 0.000 0.251 7 D C -0.115 176.256 176.300 0.119 0.000 1.140 7 D CA -0.145 53.938 54.000 0.139 0.000 0.855 7 D CB 1.436 42.292 40.800 0.094 0.000 1.267 7 D HN -0.116 nan 8.370 nan 0.000 0.532 8 M N 1.077 120.785 119.600 0.180 0.000 2.662 8 M HA 0.408 4.884 4.480 -0.007 0.000 0.310 8 M C 0.016 176.413 176.300 0.160 0.000 1.204 8 M CA -0.664 54.721 55.300 0.143 0.000 0.891 8 M CB 2.374 35.106 32.600 0.220 0.000 1.732 8 M HN -0.009 nan 8.290 nan 0.000 0.467 9 K N 0.895 121.337 120.400 0.069 0.000 2.139 9 K HA 0.846 5.162 4.320 -0.007 0.000 0.243 9 K C -0.911 175.746 176.600 0.094 0.000 0.983 9 K CA -0.573 55.745 56.287 0.053 0.000 0.890 9 K CB 1.926 34.422 32.500 -0.006 0.000 1.090 9 K HN 0.527 nan 8.250 nan 0.000 0.445 10 I N 1.268 121.851 120.570 0.021 0.000 2.647 10 I HA 0.365 4.530 4.170 -0.007 0.000 0.295 10 I C -0.912 175.123 176.117 -0.137 0.000 1.078 10 I CA -0.834 60.433 61.300 -0.056 0.000 1.048 10 I CB 2.124 40.070 38.000 -0.090 0.000 1.239 10 I HN 0.361 nan 8.210 nan 0.000 0.421 11 K N 6.382 126.656 120.400 -0.210 0.000 2.513 11 K HA 0.753 5.069 4.320 -0.007 0.000 0.251 11 K C -1.697 174.801 176.600 -0.170 0.000 0.939 11 K CA -0.691 55.516 56.287 -0.135 0.000 0.793 11 K CB 2.993 35.457 32.500 -0.060 0.000 1.241 11 K HN 0.446 nan 8.250 nan 0.000 0.431 12 L N -1.080 120.104 121.223 -0.065 0.000 2.568 12 L HA 0.697 5.033 4.340 -0.007 0.000 0.257 12 L C -1.328 175.614 176.870 0.119 0.000 1.024 12 L CA -0.871 54.006 54.840 0.062 0.000 0.854 12 L CB 2.091 44.258 42.059 0.181 0.000 1.460 12 L HN 0.619 nan 8.230 nan 0.000 0.409 13 R N 1.927 122.531 120.500 0.174 0.000 2.522 13 R HA 0.721 5.056 4.340 -0.007 0.000 0.283 13 R C -1.865 174.549 176.300 0.190 0.000 1.074 13 R CA -0.638 55.557 56.100 0.159 0.000 0.925 13 R CB 1.818 32.176 30.300 0.097 0.000 1.205 13 R HN 1.013 nan 8.270 nan 0.000 0.436 14 M N 3.733 123.473 119.600 0.233 0.000 2.311 14 M HA 0.429 4.905 4.480 -0.007 0.000 0.325 14 M C -1.387 174.946 176.300 0.054 0.000 1.061 14 M CA -0.293 55.118 55.300 0.186 0.000 0.957 14 M CB 1.843 34.639 32.600 0.326 0.000 1.646 14 M HN 0.621 nan 8.290 nan 0.000 0.434 15 E N 3.070 123.240 120.200 -0.051 0.000 2.210 15 E HA 0.762 5.108 4.350 -0.007 0.000 0.266 15 E C -0.600 175.831 176.600 -0.282 0.000 0.883 15 E CA -0.724 55.576 56.400 -0.167 0.000 0.761 15 E CB 2.425 32.072 29.700 -0.089 0.000 1.156 15 E HN 0.959 nan 8.360 nan 0.000 0.412 16 G N 0.910 109.349 108.800 -0.602 0.000 2.561 16 G HA2 0.749 4.705 3.960 -0.007 0.000 0.310 16 G HA3 0.749 4.705 3.960 -0.007 0.000 0.310 16 G C -1.757 172.818 174.900 -0.541 0.000 1.292 16 G CA -0.103 44.690 45.100 -0.511 0.000 0.811 16 G HN 0.610 nan 8.290 nan 0.000 0.482 17 A N -1.595 121.206 122.820 -0.032 0.000 2.605 17 A HA 0.758 5.074 4.320 -0.007 0.000 0.294 17 A C -1.806 176.003 177.584 0.376 0.000 1.062 17 A CA -0.417 51.772 52.037 0.253 0.000 0.682 17 A CB 1.723 20.783 19.000 0.100 0.000 1.278 17 A HN 1.642 nan 8.150 nan 0.000 0.410 18 V N 2.276 122.389 119.914 0.332 0.000 2.525 18 V HA 0.421 4.537 4.120 -0.007 0.000 0.299 18 V C -0.149 176.062 176.094 0.195 0.000 1.034 18 V CA -0.500 61.891 62.300 0.153 0.000 0.863 18 V CB 1.422 33.060 31.823 -0.309 0.000 0.999 18 V HN 1.035 nan 8.190 nan 0.000 0.423 19 N N 3.837 122.634 118.700 0.161 0.000 2.721 19 N HA -0.207 4.528 4.740 -0.007 0.000 0.249 19 N C 1.130 176.631 175.510 -0.015 0.000 1.072 19 N CA 1.864 54.984 53.050 0.117 0.000 0.710 19 N CB -1.123 37.485 38.487 0.202 0.000 0.993 19 N HN 1.576 nan 8.380 nan 0.000 0.547 20 G N -1.783 106.993 108.800 -0.040 0.000 2.179 20 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.260 20 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.260 20 G C -0.363 174.384 174.900 -0.256 0.000 0.977 20 G CA 0.474 45.477 45.100 -0.162 0.000 0.641 20 G HN 0.670 nan 8.290 nan 0.000 0.533 21 H N 1.371 120.530 119.070 0.149 0.000 2.581 21 H HA 0.371 4.923 4.556 -0.007 0.000 0.308 21 H C -2.171 173.318 175.328 0.268 0.000 1.040 21 H CA -1.322 54.835 56.048 0.181 0.000 1.231 21 H CB 1.883 31.759 29.762 0.190 0.000 1.396 21 H HN 0.270 nan 8.280 nan 0.000 0.467 22 P HA 0.166 nan 4.420 nan 0.000 0.274 22 P C -0.627 176.889 177.300 0.359 0.000 1.237 22 P CA -0.134 63.097 63.100 0.219 0.000 0.793 22 P CB 0.985 32.741 31.700 0.093 0.000 0.977 23 F N -2.168 117.876 119.950 0.156 0.000 2.741 23 F HA 0.781 5.302 4.527 -0.009 0.000 0.311 23 F C -2.109 173.771 175.800 0.133 0.000 1.149 23 F CA -1.414 56.676 58.000 0.150 0.000 0.930 23 F CB 0.797 39.915 39.000 0.196 0.000 1.312 23 F HN 0.501 nan 8.300 nan 0.000 0.450 24 A N 2.118 125.087 122.820 0.249 0.000 2.455 24 A HA 0.875 5.191 4.320 -0.007 0.000 0.300 24 A C -1.613 176.138 177.584 0.278 0.000 1.040 24 A CA -0.712 51.414 52.037 0.149 0.000 0.697 24 A CB 1.297 20.348 19.000 0.085 0.000 1.265 24 A HN 0.822 nan 8.150 nan 0.000 0.407 25 I N 1.206 121.949 120.570 0.289 0.000 2.647 25 I HA 0.447 4.613 4.170 -0.007 0.000 0.295 25 I C -0.409 175.834 176.117 0.210 0.000 1.078 25 I CA -0.370 61.106 61.300 0.293 0.000 1.048 25 I CB 2.535 40.806 38.000 0.452 0.000 1.239 25 I HN 0.743 nan 8.210 nan 0.000 0.421 26 E N 2.639 122.912 120.200 0.122 0.000 2.336 26 E HA 0.800 5.145 4.350 -0.007 0.000 0.267 26 E C -0.663 175.938 176.600 0.002 0.000 0.906 26 E CA -0.950 55.495 56.400 0.074 0.000 0.781 26 E CB 3.035 32.770 29.700 0.058 0.000 1.261 26 E HN 0.780 nan 8.360 nan 0.000 0.436 27 G N -0.197 108.592 108.800 -0.019 0.000 2.677 27 G HA2 0.562 4.518 3.960 -0.007 0.000 0.291 27 G HA3 0.562 4.518 3.960 -0.007 0.000 0.291 27 G C -1.303 173.561 174.900 -0.060 0.000 1.435 27 G CA -0.581 44.477 45.100 -0.071 0.000 0.826 27 G HN 0.425 nan 8.290 nan 0.000 0.491 28 V N -1.867 118.007 119.914 -0.067 0.000 2.925 28 V HA 1.065 5.181 4.120 -0.007 0.000 0.311 28 V C 0.178 176.229 176.094 -0.072 0.000 1.104 28 V CA 0.128 62.389 62.300 -0.065 0.000 0.954 28 V CB 1.379 33.175 31.823 -0.045 0.000 1.022 28 V HN 2.004 nan 8.190 nan 0.000 0.427 29 G N 2.472 111.226 108.800 -0.078 0.000 2.634 29 G HA2 0.877 4.833 3.960 -0.007 0.000 0.309 29 G HA3 0.877 4.833 3.960 -0.007 0.000 0.309 29 G C -1.760 173.092 174.900 -0.079 0.000 1.299 29 G CA -0.155 44.890 45.100 -0.092 0.000 0.798 29 G HN 1.847 nan 8.290 nan 0.000 0.490 30 L N -3.062 118.090 121.223 -0.118 0.000 2.710 30 L HA 1.022 5.358 4.340 -0.007 0.000 0.260 30 L C -0.044 176.725 176.870 -0.169 0.000 0.993 30 L CA -0.512 54.284 54.840 -0.073 0.000 0.877 30 L CB 1.280 43.319 42.059 -0.033 0.000 1.461 30 L HN 1.688 nan 8.230 nan 0.000 0.413 31 G N -0.008 108.762 108.800 -0.049 0.000 2.608 31 G HA2 0.621 4.577 3.960 -0.007 0.000 0.291 31 G HA3 0.621 4.577 3.960 -0.007 0.000 0.291 31 G C -1.903 173.173 174.900 0.292 0.000 1.425 31 G CA -0.975 44.084 45.100 -0.067 0.000 0.787 31 G HN 0.553 nan 8.290 nan 0.000 0.484 32 K N 1.499 122.084 120.400 0.308 0.000 2.473 32 K HA 0.315 4.630 4.320 -0.007 0.000 0.246 32 K C -2.005 174.792 176.600 0.328 0.000 1.011 32 K CA -1.686 54.781 56.287 0.298 0.000 0.984 32 K CB 2.875 35.500 32.500 0.208 0.000 1.250 32 K HN 0.068 nan 8.250 nan 0.000 0.454 33 P HA -0.187 nan 4.420 nan 0.000 0.216 33 P C 0.482 177.644 177.300 -0.231 0.000 1.157 33 P CA 1.430 64.395 63.100 -0.224 0.000 0.880 33 P CB 0.112 31.447 31.700 -0.609 0.000 0.791 34 F N -0.849 119.179 119.950 0.131 0.000 2.558 34 F HA -0.014 4.509 4.527 -0.006 0.000 0.298 34 F C 2.018 177.903 175.800 0.140 0.000 1.119 34 F CA 0.686 58.761 58.000 0.123 0.000 1.451 34 F CB -0.440 38.617 39.000 0.094 0.000 1.091 34 F HN -0.095 nan 8.300 nan 0.000 0.563 35 E N -0.183 120.188 120.200 0.285 0.000 2.472 35 E HA 0.151 4.497 4.350 -0.007 0.000 0.196 35 E C 1.781 178.537 176.600 0.261 0.000 1.033 35 E CA 0.687 57.233 56.400 0.243 0.000 0.886 35 E CB -0.014 29.805 29.700 0.198 0.000 0.944 35 E HN 0.285 nan 8.360 nan 0.000 0.492 36 G N 2.233 111.186 108.800 0.256 0.000 2.221 36 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.265 36 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.265 36 G C -0.033 175.071 174.900 0.341 0.000 1.041 36 G CA 0.721 45.985 45.100 0.273 0.000 0.807 36 G HN 0.186 nan 8.290 nan 0.000 0.502 37 K N -0.293 120.277 120.400 0.282 0.000 2.375 37 K HA 0.685 5.001 4.320 -0.007 0.000 0.249 37 K C 0.070 176.681 176.600 0.019 0.000 0.942 37 K CA -0.762 55.627 56.287 0.169 0.000 0.806 37 K CB 1.887 34.437 32.500 0.083 0.000 1.227 37 K HN 0.570 nan 8.250 nan 0.000 0.430 38 Q N -0.575 119.154 119.800 -0.119 0.000 2.522 38 Q HA 0.615 4.950 4.340 -0.007 0.000 0.285 38 Q C -1.531 174.261 176.000 -0.346 0.000 0.982 38 Q CA -1.087 54.500 55.803 -0.359 0.000 0.805 38 Q CB 2.022 30.326 28.738 -0.722 0.000 1.457 38 Q HN 0.618 nan 8.270 nan 0.000 0.394 39 S N 0.803 116.258 115.700 -0.408 0.000 2.550 39 S HA 0.880 5.346 4.470 -0.007 0.000 0.270 39 S C -0.665 173.779 174.600 -0.261 0.000 1.145 39 S CA -0.787 57.105 58.200 -0.512 0.000 0.852 39 S CB 1.678 64.272 63.200 -1.011 0.000 1.119 39 S HN 0.965 nan 8.310 nan 0.000 0.465 40 M N 0.182 119.699 119.600 -0.139 0.000 2.682 40 M HA 0.664 5.140 4.480 -0.007 0.000 0.272 40 M C -2.406 173.870 176.300 -0.040 0.000 1.232 40 M CA -0.667 54.584 55.300 -0.082 0.000 0.849 40 M CB 2.037 34.598 32.600 -0.065 0.000 1.695 40 M HN 0.442 nan 8.290 nan 0.000 0.481 41 D N 2.604 122.972 120.400 -0.053 0.000 2.391 41 D HA 0.674 5.309 4.640 -0.007 0.000 0.245 41 D C -1.316 174.940 176.300 -0.074 0.000 1.069 41 D CA -0.195 53.778 54.000 -0.045 0.000 0.831 41 D CB 2.581 43.361 40.800 -0.034 0.000 1.204 41 D HN 0.534 nan 8.370 nan 0.000 0.503 42 L N 1.861 123.034 121.223 -0.084 0.000 2.334 42 L HA 0.481 4.817 4.340 -0.007 0.000 0.276 42 L C 0.195 177.050 176.870 -0.025 0.000 1.014 42 L CA -0.677 54.098 54.840 -0.108 0.000 0.815 42 L CB 1.739 43.678 42.059 -0.200 0.000 1.268 42 L HN -0.019 nan 8.230 nan 0.000 0.428 43 K N 2.091 122.496 120.400 0.009 0.000 2.426 43 K HA 0.479 4.795 4.320 -0.007 0.000 0.254 43 K C -1.250 175.413 176.600 0.104 0.000 0.936 43 K CA -0.765 55.550 56.287 0.047 0.000 0.801 43 K CB 2.670 35.185 32.500 0.026 0.000 1.139 43 K HN 0.215 nan 8.250 nan 0.000 0.424 44 V N 4.767 124.761 119.914 0.133 0.000 2.470 44 V HA 0.026 4.142 4.120 -0.007 0.000 0.276 44 V C 0.893 177.063 176.094 0.127 0.000 1.040 44 V CA 0.119 62.522 62.300 0.171 0.000 1.008 44 V CB 0.778 32.698 31.823 0.162 0.000 0.990 44 V HN 0.697 nan 8.190 nan 0.000 0.477 45 K N 2.996 123.480 120.400 0.140 0.000 2.313 45 K HA 0.317 4.632 4.320 -0.007 0.000 0.197 45 K C 0.404 177.067 176.600 0.105 0.000 1.061 45 K CA 0.500 56.849 56.287 0.103 0.000 0.980 45 K CB 0.707 33.263 32.500 0.094 0.000 0.888 45 K HN 0.707 nan 8.250 nan 0.000 0.502 46 E N -1.152 119.133 120.200 0.142 0.000 2.356 46 E HA 0.433 4.779 4.350 -0.007 0.000 0.275 46 E C -0.345 176.371 176.600 0.195 0.000 0.904 46 E CA -0.222 56.261 56.400 0.138 0.000 0.757 46 E CB 2.173 31.943 29.700 0.117 0.000 1.232 46 E HN 0.178 nan 8.360 nan 0.000 0.442 47 G N 1.431 110.328 108.800 0.161 0.000 2.176 47 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.253 47 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.253 47 G C 0.455 175.422 174.900 0.112 0.000 0.979 47 G CA -0.146 45.066 45.100 0.186 0.000 0.641 47 G HN 0.735 nan 8.290 nan 0.000 0.530 48 G N 0.399 109.246 108.800 0.079 0.000 2.507 48 G HA2 0.657 4.613 3.960 -0.007 0.000 0.271 48 G HA3 0.657 4.613 3.960 -0.007 0.000 0.271 48 G C -1.208 173.694 174.900 0.004 0.000 1.189 48 G CA -0.294 44.819 45.100 0.022 0.000 0.859 48 G HN 0.379 nan 8.290 nan 0.000 0.542 49 P HA 0.218 nan 4.420 nan 0.000 0.282 49 P C 0.080 177.301 177.300 -0.132 0.000 1.262 49 P CA -0.390 62.679 63.100 -0.053 0.000 0.773 49 P CB 1.082 32.758 31.700 -0.039 0.000 0.879 50 L N 5.950 127.032 121.223 -0.236 0.000 2.601 50 L HA -0.027 4.309 4.340 -0.007 0.000 0.277 50 L C -0.877 175.689 176.870 -0.508 0.000 1.219 50 L CA -0.824 53.690 54.840 -0.542 0.000 0.915 50 L CB -0.142 41.327 42.059 -0.983 0.000 1.160 50 L HN 0.337 nan 8.230 nan 0.000 0.494 51 P HA 0.040 nan 4.420 nan 0.000 0.257 51 P C -0.565 176.644 177.300 -0.151 0.000 1.325 51 P CA 0.236 63.218 63.100 -0.197 0.000 0.850 51 P CB -0.055 31.600 31.700 -0.074 0.000 1.324 52 F N -1.961 117.854 119.950 -0.225 0.000 2.603 52 F HA 0.805 5.331 4.527 -0.003 0.000 0.317 52 F C -0.435 175.159 175.800 -0.343 0.000 1.066 52 F CA -2.495 55.329 58.000 -0.294 0.000 0.941 52 F CB 0.415 39.215 39.000 -0.332 0.000 1.291 52 F HN -0.204 nan 8.300 nan 0.000 0.472 53 A N 1.743 124.491 122.820 -0.120 0.000 2.537 53 A HA 0.043 4.359 4.320 -0.007 0.000 0.260 53 A C 0.463 177.973 177.584 -0.124 0.000 1.082 53 A CA -0.061 51.844 52.037 -0.221 0.000 0.765 53 A CB -0.963 17.906 19.000 -0.219 0.000 1.019 53 A HN 0.992 nan 8.150 nan 0.000 0.507 54 Y N 1.851 121.873 120.300 -0.465 0.000 2.315 54 Y HA -0.233 4.313 4.550 -0.005 0.000 0.288 54 Y C 1.652 177.533 175.900 -0.031 0.000 1.154 54 Y CA 2.385 60.307 58.100 -0.295 0.000 1.229 54 Y CB 0.167 38.342 38.460 -0.476 0.000 0.980 54 Y HN 0.798 nan 8.280 nan 0.000 0.540 55 D N 0.414 120.866 120.400 0.087 0.000 2.221 55 D HA -0.224 4.412 4.640 -0.007 0.000 0.204 55 D C 2.120 178.661 176.300 0.403 0.000 0.982 55 D CA 1.805 55.913 54.000 0.180 0.000 0.857 55 D CB -0.499 40.191 40.800 -0.182 0.000 0.934 55 D HN 0.682 nan 8.370 nan 0.000 0.475 56 I N -2.107 118.614 120.570 0.252 0.000 2.756 56 I HA -0.138 4.028 4.170 -0.007 0.000 0.262 56 I C 1.794 178.102 176.117 0.317 0.000 1.225 56 I CA 0.901 62.470 61.300 0.449 0.000 1.472 56 I CB -0.251 37.881 38.000 0.219 0.000 1.094 56 I HN -0.084 nan 8.210 nan 0.000 0.454 57 L N 1.102 122.327 121.223 0.004 0.000 2.298 57 L HA 0.001 4.337 4.340 -0.007 0.000 0.209 57 L C 2.868 179.685 176.870 -0.088 0.000 1.084 57 L CA 1.092 55.734 54.840 -0.330 0.000 0.816 57 L CB -0.848 40.839 42.059 -0.619 0.000 0.967 57 L HN 0.372 nan 8.230 nan 0.000 0.460 58 T N -2.632 112.104 114.554 0.303 0.000 2.699 58 T HA -0.257 4.089 4.350 -0.007 0.000 0.268 58 T C 1.826 176.726 174.700 0.333 0.000 1.036 58 T CA 2.034 64.423 62.100 0.482 0.000 1.147 58 T CB -1.046 68.171 68.868 0.582 0.000 0.862 58 T HN 0.447 nan 8.240 nan 0.000 0.446 59 T N -0.748 113.934 114.554 0.213 0.000 3.113 59 T HA 0.151 4.497 4.350 -0.007 0.000 0.263 59 T C 1.763 176.510 174.700 0.078 0.000 1.143 59 T CA 0.480 62.625 62.100 0.075 0.000 1.090 59 T CB -0.506 68.348 68.868 -0.023 0.000 0.922 59 T HN 0.313 nan 8.240 nan 0.000 0.521 60 V N -0.193 119.786 119.914 0.109 0.000 2.825 60 V HA 0.269 4.385 4.120 -0.007 0.000 0.246 60 V C 1.056 177.294 176.094 0.240 0.000 1.068 60 V CA 0.242 62.680 62.300 0.230 0.000 1.088 60 V CB -0.609 31.308 31.823 0.157 0.000 0.733 60 V HN 0.346 nan 8.190 nan 0.000 0.468 66 R N 1.967 122.340 120.500 -0.210 0.000 2.357 66 R HA 0.085 4.421 4.340 -0.007 0.000 0.202 66 R C 1.503 177.504 176.300 -0.498 0.000 1.047 66 R CA 0.538 56.260 56.100 -0.629 0.000 1.034 66 R CB -0.391 28.842 30.300 -1.778 0.000 0.875 66 R HN 0.520 nan 8.270 nan 0.000 0.473 67 V N -0.235 119.502 119.914 -0.296 0.000 2.626 67 V HA -0.066 4.050 4.120 -0.007 0.000 0.252 67 V C 0.247 176.094 176.094 -0.412 0.000 1.067 67 V CA 1.182 63.290 62.300 -0.320 0.000 1.081 67 V CB -0.245 31.261 31.823 -0.528 0.000 0.686 67 V HN 0.199 nan 8.190 nan 0.000 0.468 68 F N 1.376 121.279 119.950 -0.079 0.000 2.640 68 F HA 0.610 5.132 4.527 -0.008 0.000 0.354 68 F C 0.334 176.147 175.800 0.021 0.000 1.213 68 F CA 0.405 58.396 58.000 -0.014 0.000 1.314 68 F CB -0.089 38.929 39.000 0.031 0.000 1.679 68 F HN 0.153 nan 8.300 nan 0.000 0.622 69 A N 1.802 124.705 122.820 0.137 0.000 2.488 69 A HA 0.448 4.764 4.320 -0.007 0.000 0.295 69 A C -0.884 176.804 177.584 0.173 0.000 1.045 69 A CA -1.020 51.089 52.037 0.120 0.000 0.703 69 A CB 1.132 20.183 19.000 0.085 0.000 1.271 69 A HN 0.327 nan 8.150 nan 0.000 0.400 70 K N 2.295 122.761 120.400 0.109 0.000 2.315 70 K HA 0.365 4.681 4.320 -0.007 0.000 0.291 70 K C -1.563 175.091 176.600 0.090 0.000 1.074 70 K CA 0.125 56.502 56.287 0.149 0.000 0.936 70 K CB 0.058 32.644 32.500 0.143 0.000 1.049 70 K HN 0.608 nan 8.250 nan 0.000 0.471 71 Y N 5.534 125.886 120.300 0.086 0.000 2.335 71 Y HA 0.246 4.791 4.550 -0.008 0.000 0.339 71 Y C -1.628 174.318 175.900 0.077 0.000 0.987 71 Y CA -2.170 55.968 58.100 0.063 0.000 1.140 71 Y CB 0.886 39.369 38.460 0.039 0.000 1.173 71 Y HN 0.639 nan 8.280 nan 0.000 0.486 72 P HA 0.015 nan 4.420 nan 0.000 0.269 72 P C 0.124 177.501 177.300 0.129 0.000 1.217 72 P CA 0.014 63.185 63.100 0.117 0.000 0.783 72 P CB 0.901 32.648 31.700 0.078 0.000 0.898 73 E N 0.754 121.010 120.200 0.094 0.000 2.333 73 E HA -0.154 4.192 4.350 -0.007 0.000 0.198 73 E C 1.182 177.818 176.600 0.060 0.000 1.007 73 E CA 0.728 57.172 56.400 0.074 0.000 0.845 73 E CB -0.142 29.590 29.700 0.053 0.000 0.766 73 E HN 0.502 nan 8.360 nan 0.000 0.507 74 N N 0.639 119.375 118.700 0.061 0.000 2.270 74 N HA 0.010 4.746 4.740 -0.007 0.000 0.198 74 N C 0.114 175.649 175.510 0.041 0.000 1.117 74 N CA 0.172 53.250 53.050 0.047 0.000 0.845 74 N CB 0.442 38.959 38.487 0.049 0.000 0.980 74 N HN 0.073 nan 8.380 nan 0.000 0.486 75 I N 0.984 121.586 120.570 0.053 0.000 2.498 75 I HA 0.254 4.420 4.170 -0.007 0.000 0.290 75 I C -0.276 175.853 176.117 0.021 0.000 1.032 75 I CA -1.255 60.057 61.300 0.021 0.000 1.073 75 I CB 2.686 40.689 38.000 0.005 0.000 1.251 75 I HN -0.305 nan 8.210 nan 0.000 0.426 76 V N 4.328 124.202 119.914 -0.067 0.000 2.585 76 V HA -0.030 4.086 4.120 -0.007 0.000 0.296 76 V C 0.248 176.183 176.094 -0.266 0.000 1.035 76 V CA 0.285 62.516 62.300 -0.115 0.000 1.084 76 V CB 0.689 32.455 31.823 -0.095 0.000 0.953 76 V HN 0.659 nan 8.190 nan 0.000 0.483 77 D N 3.433 123.621 120.400 -0.353 0.000 2.479 77 D HA 0.101 4.737 4.640 -0.007 0.000 0.218 77 D C 0.542 176.545 176.300 -0.495 0.000 1.131 77 D CA -0.363 53.222 54.000 -0.691 0.000 0.916 77 D CB 0.556 41.036 40.800 -0.533 0.000 1.022 77 D HN 0.586 nan 8.370 nan 0.000 0.515 78 Y N 3.750 123.596 120.300 -0.758 0.000 2.207 78 Y HA -0.241 4.306 4.550 -0.005 0.000 0.287 78 Y C 1.088 176.465 175.900 -0.871 0.000 1.156 78 Y CA 1.749 59.358 58.100 -0.819 0.000 1.182 78 Y CB -0.058 37.754 38.460 -1.079 0.000 0.979 78 Y HN 0.319 nan 8.280 nan 0.000 0.521 79 F N -0.002 119.716 119.950 -0.386 0.000 2.118 79 F HA -0.042 4.480 4.527 -0.009 0.000 0.293 79 F C 2.260 177.957 175.800 -0.171 0.000 1.102 79 F CA 1.375 59.104 58.000 -0.451 0.000 1.247 79 F CB -0.780 37.957 39.000 -0.439 0.000 1.017 79 F HN -0.219 nan 8.300 nan 0.000 0.475 80 K N 0.179 120.583 120.400 0.007 0.000 2.148 80 K HA -0.166 4.150 4.320 -0.007 0.000 0.204 80 K C 1.985 178.639 176.600 0.090 0.000 1.050 80 K CA 1.175 57.511 56.287 0.082 0.000 0.942 80 K CB -0.330 32.147 32.500 -0.037 0.000 0.724 80 K HN 0.406 nan 8.250 nan 0.000 0.446 81 Q N 0.309 120.058 119.800 -0.085 0.000 2.167 81 Q HA -0.112 4.224 4.340 -0.007 0.000 0.202 81 Q C 2.147 178.060 176.000 -0.145 0.000 0.970 81 Q CA 1.604 57.337 55.803 -0.118 0.000 0.855 81 Q CB -0.017 28.593 28.738 -0.213 0.000 0.911 81 Q HN 0.343 nan 8.270 nan 0.000 0.438 82 S N -0.343 115.201 115.700 -0.260 0.000 2.474 82 S HA -0.071 4.395 4.470 -0.007 0.000 0.235 82 S C 0.487 174.890 174.600 -0.329 0.000 0.997 82 S CA 0.206 58.186 58.200 -0.367 0.000 0.949 82 S CB -0.198 62.688 63.200 -0.522 0.000 0.766 82 S HN 0.090 nan 8.310 nan 0.000 0.517 83 F N 2.453 122.417 119.950 0.023 0.000 2.370 83 F HA 0.417 4.940 4.527 -0.007 0.000 0.319 83 F C -0.904 174.915 175.800 0.031 0.000 1.129 83 F CA -2.266 55.778 58.000 0.072 0.000 1.109 83 F CB 0.494 39.576 39.000 0.137 0.000 1.262 83 F HN -0.128 nan 8.300 nan 0.000 0.534 84 P HA -0.125 nan 4.420 nan 0.000 0.223 84 P C 0.651 178.062 177.300 0.186 0.000 1.151 84 P CA 1.303 64.569 63.100 0.276 0.000 0.787 84 P CB 0.222 32.014 31.700 0.152 0.000 0.788 85 E N 0.324 120.542 120.200 0.029 0.000 2.085 85 E HA 0.059 4.404 4.350 -0.007 0.000 0.194 85 E C 1.457 177.977 176.600 -0.133 0.000 0.994 85 E CA 1.505 57.881 56.400 -0.040 0.000 0.801 85 E CB -0.867 28.790 29.700 -0.072 0.000 0.743 85 E HN 0.392 nan 8.360 nan 0.000 0.453 86 G N -0.902 107.619 108.800 -0.466 0.000 2.627 86 G HA2 -0.074 3.882 3.960 -0.007 0.000 0.214 86 G HA3 -0.074 3.882 3.960 -0.007 0.000 0.214 86 G C -0.849 173.846 174.900 -0.342 0.000 1.331 86 G CA -0.397 44.200 45.100 -0.837 0.000 0.891 86 G HN 0.395 nan 8.290 nan 0.000 0.539 87 Y N -2.133 117.973 120.300 -0.323 0.000 2.725 87 Y HA 0.862 5.407 4.550 -0.008 0.000 0.333 87 Y C -0.091 175.834 175.900 0.042 0.000 1.242 87 Y CA -0.453 57.592 58.100 -0.091 0.000 1.059 87 Y CB 0.911 39.367 38.460 -0.006 0.000 1.306 87 Y HN 1.969 nan 8.280 nan 0.000 0.454 88 S N 0.921 116.665 115.700 0.072 0.000 2.595 88 S HA 0.849 5.315 4.470 -0.007 0.000 0.281 88 S C -1.568 173.168 174.600 0.227 0.000 1.117 88 S CA -0.610 57.539 58.200 -0.085 0.000 0.873 88 S CB 2.145 65.292 63.200 -0.089 0.000 1.108 88 S HN 1.471 nan 8.310 nan 0.000 0.477 89 W N 0.128 121.437 121.300 0.015 0.000 3.083 89 W HA 0.777 5.431 4.660 -0.010 0.000 0.333 89 W C -1.569 174.889 176.519 -0.102 0.000 1.217 89 W CA -0.795 56.554 57.345 0.006 0.000 1.170 89 W CB 0.837 30.331 29.460 0.055 0.000 1.437 89 W HN 0.740 nan 8.180 nan 0.000 0.557 90 E N 1.726 122.107 120.200 0.303 0.000 2.288 90 E HA 0.634 4.980 4.350 -0.007 0.000 0.268 90 E C -1.160 175.545 176.600 0.176 0.000 0.885 90 E CA -1.086 55.408 56.400 0.157 0.000 0.767 90 E CB 3.499 33.206 29.700 0.010 0.000 1.220 90 E HN 0.387 nan 8.360 nan 0.000 0.427 91 R N 1.108 121.681 120.500 0.120 0.000 2.604 91 R HA 0.443 4.779 4.340 -0.007 0.000 0.270 91 R C -1.765 174.458 176.300 -0.129 0.000 1.052 91 R CA -0.451 55.619 56.100 -0.050 0.000 0.902 91 R CB 2.129 32.353 30.300 -0.126 0.000 1.233 91 R HN 0.496 nan 8.270 nan 0.000 0.455 92 S N 3.757 119.353 115.700 -0.174 0.000 2.502 92 S HA 0.587 5.053 4.470 -0.007 0.000 0.304 92 S C -0.883 173.583 174.600 -0.223 0.000 1.097 92 S CA -0.687 57.409 58.200 -0.174 0.000 1.045 92 S CB 0.948 64.078 63.200 -0.117 0.000 1.019 92 S HN 0.547 nan 8.310 nan 0.000 0.481 93 M N 4.843 124.299 119.600 -0.240 0.000 2.078 93 M HA 0.341 4.817 4.480 -0.007 0.000 0.320 93 M C -0.252 175.967 176.300 -0.134 0.000 0.969 93 M CA -0.190 54.952 55.300 -0.264 0.000 0.929 93 M CB 1.372 33.722 32.600 -0.417 0.000 1.504 93 M HN 0.626 nan 8.290 nan 0.000 0.419 94 N N 3.176 121.801 118.700 -0.125 0.000 2.527 94 N HA 0.277 5.013 4.740 -0.007 0.000 0.236 94 N C -1.605 173.830 175.510 -0.125 0.000 0.999 94 N CA -0.374 52.632 53.050 -0.074 0.000 0.935 94 N CB 0.795 39.254 38.487 -0.048 0.000 1.132 94 N HN 0.474 nan 8.380 nan 0.000 0.511 95 Y N 1.379 121.681 120.300 0.003 0.000 2.304 95 Y HA 0.038 4.581 4.550 -0.011 0.000 0.327 95 Y C 1.819 177.694 175.900 -0.043 0.000 1.209 95 Y CA -0.371 57.697 58.100 -0.053 0.000 1.299 95 Y CB 0.957 39.446 38.460 0.048 0.000 1.249 95 Y HN 0.587 nan 8.280 nan 0.000 0.519 96 E N -0.067 120.162 120.200 0.048 0.000 2.331 96 E HA -0.220 4.126 4.350 -0.007 0.000 0.199 96 E C 0.267 176.969 176.600 0.170 0.000 1.008 96 E CA 1.529 57.986 56.400 0.094 0.000 0.843 96 E CB -0.165 29.585 29.700 0.083 0.000 0.761 96 E HN 0.761 nan 8.360 nan 0.000 0.507 97 D N -0.590 119.980 120.400 0.283 0.000 2.342 97 D HA 0.125 4.760 4.640 -0.007 0.000 0.221 97 D C 1.274 177.659 176.300 0.142 0.000 1.101 97 D CA 0.355 54.498 54.000 0.237 0.000 0.837 97 D CB 0.575 41.565 40.800 0.316 0.000 0.938 97 D HN 0.336 nan 8.370 nan 0.000 0.508 98 G N -0.496 108.364 108.800 0.100 0.000 2.213 98 G HA2 -0.166 3.790 3.960 -0.007 0.000 0.226 98 G HA3 -0.166 3.790 3.960 -0.007 0.000 0.226 98 G C 0.708 175.543 174.900 -0.108 0.000 0.992 98 G CA -0.146 44.959 45.100 0.007 0.000 0.632 98 G HN 0.752 nan 8.290 nan 0.000 0.511 99 G N 0.580 109.265 108.800 -0.191 0.000 2.365 99 G HA2 0.490 4.446 3.960 -0.007 0.000 0.249 99 G HA3 0.490 4.446 3.960 -0.007 0.000 0.249 99 G C -0.097 174.526 174.900 -0.461 0.000 1.288 99 G CA 0.171 44.757 45.100 -0.856 0.000 0.887 99 G HN 0.523 nan 8.290 nan 0.000 0.524 100 I N 1.256 121.543 120.570 -0.473 0.000 2.498 100 I HA 0.296 4.462 4.170 -0.007 0.000 0.290 100 I C -0.516 175.510 176.117 -0.151 0.000 1.032 100 I CA -0.825 60.373 61.300 -0.169 0.000 1.073 100 I CB 1.438 39.352 38.000 -0.142 0.000 1.251 100 I HN 0.282 nan 8.210 nan 0.000 0.426 101 C N 5.169 124.443 119.300 -0.044 0.000 2.340 101 C HA 0.441 4.897 4.460 -0.007 0.000 0.323 101 C C 0.377 175.179 174.990 -0.312 0.000 1.260 101 C CA -0.802 58.099 59.018 -0.197 0.000 1.464 101 C CB 0.448 28.152 27.740 -0.061 0.000 2.156 101 C HN 0.724 nan 8.230 nan 0.000 0.476 102 N N 1.331 119.802 118.700 -0.381 0.000 2.399 102 N HA 0.741 5.477 4.740 -0.007 0.000 0.295 102 N C -0.595 174.693 175.510 -0.371 0.000 1.048 102 N CA -0.165 52.708 53.050 -0.295 0.000 0.886 102 N CB 1.519 39.881 38.487 -0.208 0.000 1.185 102 N HN 0.854 nan 8.380 nan 0.000 0.487 103 A N 0.969 123.658 122.820 -0.218 0.000 2.539 103 A HA 0.779 5.095 4.320 -0.007 0.000 0.296 103 A C -0.663 176.836 177.584 -0.141 0.000 1.073 103 A CA -0.652 51.296 52.037 -0.148 0.000 0.700 103 A CB 1.541 20.553 19.000 0.020 0.000 1.296 103 A HN 0.555 nan 8.150 nan 0.000 0.405 104 T N -0.779 113.572 114.554 -0.340 0.000 2.896 104 T HA 0.746 5.092 4.350 -0.007 0.000 0.297 104 T C -1.225 172.948 174.700 -0.878 0.000 1.108 104 T CA -0.800 60.955 62.100 -0.574 0.000 1.004 104 T CB 1.914 70.587 68.868 -0.324 0.000 1.159 104 T HN 0.801 nan 8.240 nan 0.000 0.499 105 N N 0.969 118.946 118.700 -1.205 0.000 2.478 105 N HA 0.272 5.008 4.740 -0.007 0.000 0.291 105 N C -2.220 172.869 175.510 -0.702 0.000 1.090 105 N CA -0.406 52.036 53.050 -1.013 0.000 0.911 105 N CB 2.330 39.937 38.487 -1.467 0.000 1.546 105 N HN 0.861 nan 8.380 nan 0.000 0.500 106 D N 4.478 124.655 120.400 -0.371 0.000 2.392 106 D HA 0.325 4.961 4.640 -0.007 0.000 0.228 106 D C -0.440 175.777 176.300 -0.139 0.000 1.074 106 D CA -0.245 53.613 54.000 -0.237 0.000 0.838 106 D CB 0.845 41.565 40.800 -0.134 0.000 1.067 106 D HN 0.523 nan 8.370 nan 0.000 0.511 107 I N 3.553 124.016 120.570 -0.178 0.000 2.321 107 I HA 0.190 4.356 4.170 -0.007 0.000 0.291 107 I C 0.898 177.121 176.117 0.177 0.000 0.998 107 I CA -0.425 60.896 61.300 0.036 0.000 1.227 107 I CB 1.743 39.684 38.000 -0.099 0.000 1.368 107 I HN 0.307 nan 8.210 nan 0.000 0.466 108 T N 3.683 118.418 114.554 0.301 0.000 2.905 108 T HA 0.778 5.124 4.350 -0.007 0.000 0.283 108 T C -0.814 174.145 174.700 0.431 0.000 1.031 108 T CA -0.885 61.397 62.100 0.304 0.000 1.002 108 T CB 2.202 71.171 68.868 0.167 0.000 1.200 108 T HN 0.311 nan 8.240 nan 0.000 0.560 109 L N 0.955 122.372 121.223 0.322 0.000 2.438 109 L HA 0.706 5.042 4.340 -0.007 0.000 0.270 109 L C -1.949 174.964 176.870 0.072 0.000 0.972 109 L CA -0.336 54.612 54.840 0.180 0.000 0.831 109 L CB 2.047 44.230 42.059 0.207 0.000 1.273 109 L HN 0.842 nan 8.230 nan 0.000 0.405 110 D N 4.052 124.452 120.400 -0.000 0.000 2.440 110 D HA 0.611 5.247 4.640 -0.007 0.000 0.252 110 D C 0.593 176.865 176.300 -0.047 0.000 1.180 110 D CA 0.986 54.983 54.000 -0.005 0.000 0.894 110 D CB 1.286 42.091 40.800 0.008 0.000 1.111 110 D HN 0.949 nan 8.370 nan 0.000 0.544 111 G N 4.644 113.417 108.800 -0.045 0.000 2.543 111 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.286 111 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.286 111 G C 0.431 175.262 174.900 -0.115 0.000 1.153 111 G CA 0.517 45.582 45.100 -0.058 0.000 0.968 111 G HN 0.614 nan 8.290 nan 0.000 0.544 112 D N 0.094 120.420 120.400 -0.124 0.000 2.501 112 D HA 0.347 4.983 4.640 -0.007 0.000 0.226 112 D C 0.325 176.480 176.300 -0.242 0.000 1.198 112 D CA 0.475 54.365 54.000 -0.184 0.000 0.830 112 D CB -0.270 40.472 40.800 -0.097 0.000 1.014 112 D HN 0.671 nan 8.370 nan 0.000 0.496 113 C N 1.344 120.509 119.300 -0.225 0.000 2.319 113 C HA 0.520 4.976 4.460 -0.007 0.000 0.323 113 C C -0.605 174.274 174.990 -0.185 0.000 1.277 113 C CA -0.707 58.207 59.018 -0.173 0.000 1.517 113 C CB -0.863 26.834 27.740 -0.072 0.000 2.206 113 C HN 0.245 nan 8.230 nan 0.000 0.486 114 Y N 5.708 126.018 120.300 0.016 0.000 2.346 114 Y HA 0.526 5.073 4.550 -0.006 0.000 0.330 114 Y C 0.814 176.713 175.900 -0.001 0.000 1.178 114 Y CA -0.342 57.806 58.100 0.080 0.000 1.331 114 Y CB 0.539 39.132 38.460 0.221 0.000 1.253 114 Y HN 0.391 nan 8.280 nan 0.000 0.529 115 I N 4.233 124.962 120.570 0.266 0.000 2.418 115 I HA 0.186 4.352 4.170 -0.007 0.000 0.287 115 I C -1.064 175.258 176.117 0.341 0.000 1.008 115 I CA -1.376 60.014 61.300 0.150 0.000 1.104 115 I CB 0.932 39.003 38.000 0.120 0.000 1.264 115 I HN 0.451 nan 8.210 nan 0.000 0.438 116 Y N 3.546 123.923 120.300 0.129 0.000 2.341 116 Y HA 0.419 4.966 4.550 -0.005 0.000 0.337 116 Y C 0.614 176.539 175.900 0.041 0.000 1.014 116 Y CA -1.616 56.533 58.100 0.082 0.000 1.111 116 Y CB 1.102 39.639 38.460 0.127 0.000 1.194 116 Y HN 0.501 nan 8.280 nan 0.000 0.462 117 E N 4.373 124.654 120.200 0.134 0.000 2.149 117 E HA 0.489 4.835 4.350 -0.007 0.000 0.255 117 E C -1.411 175.169 176.600 -0.034 0.000 0.888 117 E CA -0.224 56.203 56.400 0.046 0.000 0.742 117 E CB 0.506 30.207 29.700 0.001 0.000 1.164 117 E HN 0.656 nan 8.360 nan 0.000 0.422 118 I N 3.534 124.108 120.570 0.007 0.000 2.441 118 I HA 0.432 4.598 4.170 -0.007 0.000 0.295 118 I C -0.166 175.922 176.117 -0.049 0.000 0.994 118 I CA -0.950 60.316 61.300 -0.058 0.000 1.144 118 I CB 1.715 39.739 38.000 0.039 0.000 1.314 118 I HN 0.327 nan 8.210 nan 0.000 0.445 119 R N 5.685 126.127 120.500 -0.097 0.000 2.599 119 R HA 0.583 4.919 4.340 -0.007 0.000 0.295 119 R C -2.007 174.288 176.300 -0.008 0.000 0.963 119 R CA -0.517 55.543 56.100 -0.068 0.000 0.883 119 R CB 1.238 31.475 30.300 -0.105 0.000 1.171 119 R HN 0.493 nan 8.270 nan 0.000 0.450 120 F N 2.599 122.464 119.950 -0.141 0.000 2.557 120 F HA 0.449 4.975 4.527 -0.002 0.000 0.316 120 F C -1.489 174.271 175.800 -0.067 0.000 1.141 120 F CA -0.507 57.442 58.000 -0.085 0.000 0.922 120 F CB 2.015 40.999 39.000 -0.026 0.000 1.194 120 F HN 0.654 nan 8.300 nan 0.000 0.443 121 D N 4.005 124.137 120.400 -0.445 0.000 2.575 121 D HA 0.503 5.139 4.640 -0.007 0.000 0.250 121 D C -0.493 175.628 176.300 -0.299 0.000 1.279 121 D CA -0.331 53.536 54.000 -0.221 0.000 0.925 121 D CB 1.929 42.640 40.800 -0.148 0.000 1.261 121 D HN 0.730 nan 8.370 nan 0.000 0.567 122 G N 0.726 109.481 108.800 -0.074 0.000 2.416 122 G HA2 0.666 4.622 3.960 -0.007 0.000 0.329 122 G HA3 0.666 4.622 3.960 -0.007 0.000 0.329 122 G C -0.384 174.541 174.900 0.042 0.000 1.173 122 G CA -0.743 44.373 45.100 0.026 0.000 0.929 122 G HN 0.459 nan 8.290 nan 0.000 0.475 123 V N -0.551 119.301 119.914 -0.102 0.000 3.130 123 V HA 0.681 4.797 4.120 -0.007 0.000 0.310 123 V C 0.275 176.226 176.094 -0.238 0.000 1.158 123 V CA -1.196 61.045 62.300 -0.098 0.000 1.029 123 V CB 1.831 33.601 31.823 -0.087 0.000 1.057 123 V HN 0.732 nan 8.190 nan 0.000 0.436 124 N N -0.665 117.964 118.700 -0.118 0.000 2.741 124 N HA -0.189 4.546 4.740 -0.007 0.000 0.250 124 N C -0.718 174.712 175.510 -0.133 0.000 1.115 124 N CA 1.110 54.092 53.050 -0.114 0.000 0.724 124 N CB -1.449 36.961 38.487 -0.128 0.000 1.090 124 N HN 0.733 nan 8.380 nan 0.000 0.558 125 F N 1.263 121.220 119.950 0.012 0.000 2.472 125 F HA 0.271 4.802 4.527 0.007 0.000 0.364 125 F C -1.368 174.438 175.800 0.010 0.000 1.090 125 F CA -1.844 56.158 58.000 0.005 0.000 1.188 125 F CB 0.368 39.350 39.000 -0.030 0.000 1.105 125 F HN -0.142 nan 8.300 nan 0.000 0.536 126 P HA 0.053 nan 4.420 nan 0.000 0.268 126 P C 0.131 177.485 177.300 0.090 0.000 1.204 126 P CA 0.147 63.312 63.100 0.110 0.000 0.768 126 P CB 0.940 32.690 31.700 0.084 0.000 0.842 127 A N 4.051 126.911 122.820 0.067 0.000 1.978 127 A HA -0.215 4.101 4.320 -0.007 0.000 0.220 127 A C 1.445 179.038 177.584 0.015 0.000 1.170 127 A CA 1.940 54.005 52.037 0.046 0.000 0.636 127 A CB -1.208 17.817 19.000 0.042 0.000 0.810 127 A HN 0.806 nan 8.150 nan 0.000 0.448 128 N N -1.014 117.692 118.700 0.010 0.000 2.268 128 N HA 0.262 4.998 4.740 -0.007 0.000 0.204 128 N C 0.708 176.197 175.510 -0.036 0.000 1.124 128 N CA 0.185 53.227 53.050 -0.013 0.000 0.838 128 N CB 0.254 38.737 38.487 -0.006 0.000 0.994 128 N HN 0.305 nan 8.380 nan 0.000 0.489 129 G N 1.619 110.396 108.800 -0.037 0.000 2.562 129 G HA2 0.218 4.174 3.960 -0.007 0.000 0.275 129 G HA3 0.218 4.174 3.960 -0.007 0.000 0.275 129 G C -1.286 173.500 174.900 -0.190 0.000 1.196 129 G CA -1.281 43.761 45.100 -0.096 0.000 0.908 129 G HN -0.043 nan 8.290 nan 0.000 0.524 130 P HA -0.086 nan 4.420 nan 0.000 0.222 130 P C 1.759 178.854 177.300 -0.342 0.000 1.147 130 P CA 0.575 63.453 63.100 -0.370 0.000 0.790 130 P CB 0.245 31.616 31.700 -0.549 0.000 0.780 131 V N -0.034 119.653 119.914 -0.378 0.000 2.302 131 V HA -0.161 3.955 4.120 -0.007 0.000 0.243 131 V C 2.659 178.591 176.094 -0.270 0.000 1.036 131 V CA 1.648 63.711 62.300 -0.396 0.000 1.020 131 V CB -1.024 30.344 31.823 -0.757 0.000 0.657 131 V HN 0.004 nan 8.190 nan 0.000 0.453 132 M N -0.372 119.112 119.600 -0.193 0.000 2.296 132 M HA -0.079 4.397 4.480 -0.007 0.000 0.265 132 M C 1.921 178.167 176.300 -0.089 0.000 1.064 132 M CA 1.323 56.570 55.300 -0.088 0.000 1.109 132 M CB -1.110 31.481 32.600 -0.015 0.000 1.396 132 M HN 0.418 nan 8.290 nan 0.000 0.430 133 Q N 0.356 120.089 119.800 -0.112 0.000 2.360 133 Q HA 0.078 4.414 4.340 -0.007 0.000 0.202 133 Q C -0.342 175.587 176.000 -0.120 0.000 0.915 133 Q CA -0.163 55.580 55.803 -0.100 0.000 0.943 133 Q CB 0.171 28.855 28.738 -0.090 0.000 1.064 133 Q HN 0.400 nan 8.270 nan 0.000 0.511 134 K N 0.848 121.154 120.400 -0.156 0.000 3.451 134 K HA -0.223 4.093 4.320 -0.007 0.000 0.273 134 K C -0.043 176.468 176.600 -0.148 0.000 0.944 134 K CA 0.396 56.577 56.287 -0.176 0.000 0.734 134 K CB -0.883 31.512 32.500 -0.175 0.000 1.437 134 K HN 0.270 nan 8.250 nan 0.000 0.454 135 R N 0.349 120.752 120.500 -0.163 0.000 2.507 135 R HA 0.015 4.351 4.340 -0.007 0.000 0.298 135 R C 0.511 176.725 176.300 -0.142 0.000 0.999 135 R CA 0.358 56.376 56.100 -0.137 0.000 1.082 135 R CB 0.599 30.817 30.300 -0.137 0.000 1.246 135 R HN 0.441 nan 8.270 nan 0.000 0.553 136 T N -3.202 111.256 114.554 -0.161 0.000 2.909 136 T HA 0.297 4.643 4.350 -0.007 0.000 0.286 136 T C 1.162 175.793 174.700 -0.116 0.000 1.002 136 T CA -0.756 61.251 62.100 -0.155 0.000 1.074 136 T CB 2.146 70.893 68.868 -0.202 0.000 0.984 136 T HN -0.213 nan 8.240 nan 0.000 0.495 137 V N 1.661 121.518 119.914 -0.095 0.000 2.627 137 V HA 0.352 4.467 4.120 -0.007 0.000 0.239 137 V C 0.637 176.722 176.094 -0.015 0.000 1.077 137 V CA 1.153 63.429 62.300 -0.039 0.000 1.103 137 V CB -0.614 31.193 31.823 -0.027 0.000 0.802 137 V HN 1.186 nan 8.190 nan 0.000 0.482 138 K N -1.783 118.595 120.400 -0.037 0.000 2.772 138 K HA 0.165 4.481 4.320 -0.007 0.000 0.292 138 K C -2.187 174.436 176.600 0.038 0.000 1.049 138 K CA -0.853 55.448 56.287 0.023 0.000 0.846 138 K CB 0.357 32.940 32.500 0.138 0.000 1.514 138 K HN 0.008 nan 8.250 nan 0.000 0.373 139 W N 1.821 123.233 121.300 0.187 0.000 2.316 139 W HA 0.281 4.933 4.660 -0.013 0.000 0.321 139 W C 0.421 177.044 176.519 0.174 0.000 1.203 139 W CA -0.286 57.164 57.345 0.175 0.000 1.214 139 W CB 0.937 30.494 29.460 0.162 0.000 1.169 139 W HN 0.314 nan 8.180 nan 0.000 0.561 140 E N 2.734 123.179 120.200 0.408 0.000 2.374 140 E HA 0.215 4.561 4.350 -0.007 0.000 0.260 140 E C -1.989 174.693 176.600 0.137 0.000 1.101 140 E CA -1.690 54.846 56.400 0.227 0.000 0.907 140 E CB -0.115 29.678 29.700 0.155 0.000 1.014 140 E HN 0.014 nan 8.360 nan 0.000 0.427 141 P HA 0.009 nan 4.420 nan 0.000 0.271 141 P C -0.580 176.701 177.300 -0.033 0.000 1.233 141 P CA 0.192 63.215 63.100 -0.129 0.000 0.789 141 P CB 0.637 32.120 31.700 -0.361 0.000 0.951 142 S N -0.868 114.835 115.700 0.005 0.000 2.671 142 S HA 0.713 5.179 4.470 -0.007 0.000 0.277 142 S C -1.152 173.476 174.600 0.046 0.000 1.165 142 S CA -0.628 57.568 58.200 -0.008 0.000 0.822 142 S CB 1.277 64.428 63.200 -0.082 0.000 1.150 142 S HN 0.226 nan 8.310 nan 0.000 0.479 143 T N 1.359 115.936 114.554 0.037 0.000 2.906 143 T HA 0.439 4.785 4.350 -0.007 0.000 0.302 143 T C -0.962 173.794 174.700 0.094 0.000 1.002 143 T CA -0.422 61.726 62.100 0.080 0.000 0.988 143 T CB 1.098 70.002 68.868 0.061 0.000 0.972 143 T HN 0.709 nan 8.240 nan 0.000 0.447 144 E N 2.714 122.991 120.200 0.128 0.000 2.283 144 E HA 0.329 4.675 4.350 -0.007 0.000 0.278 144 E C -0.753 175.860 176.600 0.023 0.000 1.027 144 E CA -0.776 55.676 56.400 0.086 0.000 0.843 144 E CB 0.551 30.356 29.700 0.174 0.000 1.062 144 E HN 0.140 nan 8.360 nan 0.000 0.401 145 K N 3.746 124.140 120.400 -0.010 0.000 2.263 145 K HA 0.333 4.649 4.320 -0.007 0.000 0.272 145 K C -1.153 175.271 176.600 -0.293 0.000 1.033 145 K CA -0.386 55.792 56.287 -0.182 0.000 0.884 145 K CB 0.915 33.419 32.500 0.007 0.000 1.107 145 K HN 0.344 nan 8.250 nan 0.000 0.460 146 L N 4.930 125.751 121.223 -0.671 0.000 2.322 146 L HA 0.562 4.898 4.340 -0.007 0.000 0.281 146 L C -0.870 175.639 176.870 -0.602 0.000 1.014 146 L CA -0.771 53.709 54.840 -0.601 0.000 0.815 146 L CB 0.612 42.211 42.059 -0.767 0.000 1.247 146 L HN 0.554 nan 8.230 nan 0.000 0.421 147 Y N 0.505 120.562 120.300 -0.405 0.000 2.581 147 Y HA 0.771 5.315 4.550 -0.011 0.000 0.337 147 Y C -0.902 174.928 175.900 -0.117 0.000 1.108 147 Y CA -1.678 56.295 58.100 -0.211 0.000 1.033 147 Y CB 0.680 39.131 38.460 -0.015 0.000 1.318 147 Y HN 0.170 nan 8.280 nan 0.000 0.459 148 V N 3.087 123.001 119.914 -0.001 0.000 2.649 148 V HA 0.595 4.711 4.120 -0.007 0.000 0.292 148 V C -0.289 175.818 176.094 0.021 0.000 1.055 148 V CA -0.158 62.098 62.300 -0.073 0.000 1.023 148 V CB 1.135 32.940 31.823 -0.030 0.000 0.992 148 V HN 0.770 nan 8.190 nan 0.000 0.480 149 R N 3.092 123.563 120.500 -0.048 0.000 2.518 149 R HA 0.358 4.694 4.340 -0.007 0.000 0.287 149 R C -0.832 175.461 176.300 -0.012 0.000 1.135 149 R CA -0.345 55.764 56.100 0.015 0.000 0.967 149 R CB 0.594 30.910 30.300 0.027 0.000 1.212 149 R HN 0.734 nan 8.270 nan 0.000 0.422 150 D N 3.919 124.324 120.400 0.008 0.000 2.708 150 D HA -0.182 4.454 4.640 -0.007 0.000 0.236 150 D C 0.687 176.986 176.300 -0.001 0.000 1.146 150 D CA 2.099 56.101 54.000 0.004 0.000 0.662 150 D CB -1.099 39.702 40.800 0.002 0.000 1.059 150 D HN 1.115 nan 8.370 nan 0.000 0.428 151 G N -2.260 106.539 108.800 -0.002 0.000 2.184 151 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.264 151 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.264 151 G C 0.509 175.415 174.900 0.008 0.000 0.975 151 G CA 1.293 46.397 45.100 0.006 0.000 0.642 151 G HN 1.290 nan 8.290 nan 0.000 0.536 152 V N -2.807 117.087 119.914 -0.033 0.000 3.181 152 V HA 0.935 5.051 4.120 -0.007 0.000 0.314 152 V C 0.057 176.009 176.094 -0.237 0.000 1.173 152 V CA -1.382 60.877 62.300 -0.069 0.000 1.052 152 V CB 1.976 33.791 31.823 -0.012 0.000 1.123 152 V HN 0.744 nan 8.190 nan 0.000 0.454 153 L N 1.848 122.830 121.223 -0.401 0.000 2.307 153 L HA 0.688 5.024 4.340 -0.007 0.000 0.284 153 L C -0.219 176.506 176.870 -0.243 0.000 1.023 153 L CA -0.169 54.392 54.840 -0.464 0.000 0.810 153 L CB 1.209 42.729 42.059 -0.897 0.000 1.231 153 L HN 0.737 nan 8.230 nan 0.000 0.423 154 K N 3.304 123.441 120.400 -0.439 0.000 2.203 154 K HA 0.813 5.129 4.320 -0.007 0.000 0.251 154 K C -0.476 175.882 176.600 -0.404 0.000 0.944 154 K CA -0.652 55.313 56.287 -0.538 0.000 0.829 154 K CB 1.972 33.827 32.500 -1.076 0.000 1.125 154 K HN 0.789 nan 8.250 nan 0.000 0.430 155 G N 1.998 110.689 108.800 -0.182 0.000 2.744 155 G HA2 0.419 4.374 3.960 -0.007 0.000 0.286 155 G HA3 0.419 4.374 3.960 -0.007 0.000 0.286 155 G C -1.342 173.553 174.900 -0.008 0.000 1.497 155 G CA -0.453 44.649 45.100 0.003 0.000 1.070 155 G HN 0.327 nan 8.290 nan 0.000 0.539 156 D N 0.411 120.849 120.400 0.062 0.000 2.350 156 D HA 0.652 5.288 4.640 -0.007 0.000 0.245 156 D C -0.747 175.575 176.300 0.037 0.000 1.036 156 D CA -0.376 53.671 54.000 0.078 0.000 0.848 156 D CB 2.798 43.689 40.800 0.153 0.000 1.307 156 D HN 0.390 nan 8.370 nan 0.000 0.469 157 V N 1.816 121.723 119.914 -0.012 0.000 2.969 157 V HA 0.356 4.472 4.120 -0.007 0.000 0.304 157 V C -1.629 174.347 176.094 -0.197 0.000 1.192 157 V CA -0.771 61.463 62.300 -0.109 0.000 0.962 157 V CB 2.278 33.983 31.823 -0.197 0.000 1.045 157 V HN 0.401 nan 8.190 nan 0.000 0.428 158 N N 6.756 125.363 118.700 -0.156 0.000 2.406 158 N HA 0.447 5.183 4.740 -0.007 0.000 0.251 158 N C -0.532 174.844 175.510 -0.223 0.000 1.069 158 N CA -0.201 52.757 53.050 -0.153 0.000 0.947 158 N CB 1.097 39.537 38.487 -0.079 0.000 1.111 158 N HN 0.589 nan 8.380 nan 0.000 0.497 159 M N 1.141 120.556 119.600 -0.310 0.000 2.598 159 M HA 0.647 5.123 4.480 -0.007 0.000 0.317 159 M C -0.118 176.228 176.300 0.076 0.000 1.201 159 M CA -0.976 54.164 55.300 -0.267 0.000 0.971 159 M CB 1.602 33.726 32.600 -0.793 0.000 1.657 159 M HN 0.413 nan 8.290 nan 0.000 0.470 160 A N 2.609 125.612 122.820 0.304 0.000 2.459 160 A HA 0.758 5.074 4.320 -0.007 0.000 0.296 160 A C -1.516 176.315 177.584 0.411 0.000 1.039 160 A CA -0.650 51.579 52.037 0.319 0.000 0.698 160 A CB 1.295 20.391 19.000 0.160 0.000 1.261 160 A HN 0.792 nan 8.150 nan 0.000 0.405 161 L N 2.548 123.904 121.223 0.222 0.000 2.282 161 L HA 0.463 4.799 4.340 -0.007 0.000 0.288 161 L C 0.843 177.759 176.870 0.076 0.000 1.033 161 L CA -0.526 54.304 54.840 -0.017 0.000 0.807 161 L CB 1.951 43.867 42.059 -0.238 0.000 1.209 161 L HN 0.856 nan 8.230 nan 0.000 0.423 162 S N 3.906 119.598 115.700 -0.014 0.000 2.564 162 S HA 0.560 5.026 4.470 -0.007 0.000 0.278 162 S C -0.340 174.148 174.600 -0.187 0.000 1.333 162 S CA -0.777 57.255 58.200 -0.280 0.000 1.048 162 S CB 0.832 63.926 63.200 -0.177 0.000 0.900 162 S HN 0.422 nan 8.310 nan 0.000 0.505 163 L N 1.912 123.005 121.223 -0.217 0.000 2.334 163 L HA 0.418 4.754 4.340 -0.007 0.000 0.275 163 L C 1.821 178.626 176.870 -0.108 0.000 1.036 163 L CA -0.690 54.071 54.840 -0.133 0.000 0.807 163 L CB 1.162 43.158 42.059 -0.104 0.000 1.231 163 L HN 0.904 nan 8.230 nan 0.000 0.438 164 E N 2.119 122.267 120.200 -0.087 0.000 2.065 164 E HA -0.218 4.128 4.350 -0.007 0.000 0.201 164 E C 1.602 178.170 176.600 -0.052 0.000 1.016 164 E CA 1.760 58.123 56.400 -0.061 0.000 0.818 164 E CB 0.015 29.681 29.700 -0.057 0.000 0.749 164 E HN 0.933 nan 8.360 nan 0.000 0.453 165 G N -0.369 108.398 108.800 -0.054 0.000 2.956 165 G HA2 0.319 4.274 3.960 -0.007 0.000 0.207 165 G HA3 0.319 4.274 3.960 -0.007 0.000 0.207 165 G C 0.420 175.298 174.900 -0.038 0.000 1.162 165 G CA 0.381 45.457 45.100 -0.040 0.000 0.796 165 G HN 0.619 nan 8.290 nan 0.000 0.527 166 G N -2.052 106.713 108.800 -0.057 0.000 2.619 166 G HA2 0.508 4.464 3.960 -0.007 0.000 0.686 166 G HA3 0.508 4.464 3.960 -0.007 0.000 0.686 166 G C 0.388 175.246 174.900 -0.070 0.000 1.256 166 G CA -0.023 45.042 45.100 -0.059 0.000 0.826 166 G HN 2.141 nan 8.290 nan 0.000 0.619 167 G N -0.179 108.577 108.800 -0.074 0.000 2.760 167 G HA2 0.384 4.340 3.960 -0.007 0.000 0.246 167 G HA3 0.384 4.340 3.960 -0.007 0.000 0.246 167 G C -0.496 174.287 174.900 -0.195 0.000 1.359 167 G CA 0.739 45.833 45.100 -0.011 0.000 0.861 167 G HN 2.136 nan 8.290 nan 0.000 0.541 168 H N -1.842 117.276 119.070 0.081 0.000 2.865 168 H HA 0.657 5.208 4.556 -0.008 0.000 0.372 168 H C -1.077 174.366 175.328 0.191 0.000 1.173 168 H CA -0.388 55.729 56.048 0.115 0.000 1.147 168 H CB 1.896 31.715 29.762 0.095 0.000 1.805 168 H HN 0.780 nan 8.280 nan 0.000 0.553 169 Y N 1.872 122.274 120.300 0.170 0.000 2.338 169 Y HA 0.418 4.965 4.550 -0.005 0.000 0.328 169 Y C -0.873 175.158 175.900 0.218 0.000 0.965 169 Y CA -0.956 57.239 58.100 0.159 0.000 1.208 169 Y CB 0.607 39.132 38.460 0.107 0.000 1.132 169 Y HN 0.479 nan 8.280 nan 0.000 0.469 170 R N 4.074 124.581 120.500 0.012 0.000 2.500 170 R HA 0.558 4.894 4.340 -0.007 0.000 0.275 170 R C -1.096 175.089 176.300 -0.192 0.000 1.051 170 R CA -0.369 55.703 56.100 -0.045 0.000 1.088 170 R CB 1.352 31.653 30.300 0.002 0.000 1.063 170 R HN 0.798 nan 8.270 nan 0.000 0.511 171 C N 1.774 120.997 119.300 -0.129 0.000 2.782 171 C HA 0.365 4.821 4.460 -0.007 0.000 0.328 171 C C -1.572 173.336 174.990 -0.137 0.000 1.145 171 C CA -0.672 58.188 59.018 -0.263 0.000 1.358 171 C CB 1.567 29.022 27.740 -0.474 0.000 1.841 171 C HN 0.702 nan 8.230 nan 0.000 0.477 172 D N 4.083 124.439 120.400 -0.074 0.000 2.256 172 D HA 0.509 5.145 4.640 -0.007 0.000 0.240 172 D C -0.693 175.714 176.300 0.179 0.000 1.062 172 D CA 0.029 54.028 54.000 -0.002 0.000 0.832 172 D CB 1.019 41.808 40.800 -0.018 0.000 1.135 172 D HN 0.328 nan 8.370 nan 0.000 0.484 173 F N 1.417 121.259 119.950 -0.179 0.000 2.399 173 F HA 0.411 4.930 4.527 -0.013 0.000 0.334 173 F C 0.837 176.551 175.800 -0.144 0.000 1.097 173 F CA -0.759 57.126 58.000 -0.191 0.000 1.076 173 F CB 1.173 40.026 39.000 -0.244 0.000 1.162 173 F HN -0.079 nan 8.300 nan 0.000 0.495 174 K N 2.141 122.545 120.400 0.005 0.000 2.640 174 K HA 0.413 4.729 4.320 -0.007 0.000 0.245 174 K C -1.052 175.465 176.600 -0.138 0.000 0.962 174 K CA -0.428 55.834 56.287 -0.042 0.000 0.896 174 K CB 1.928 34.411 32.500 -0.029 0.000 1.147 174 K HN 0.555 nan 8.250 nan 0.000 0.445 175 T N 1.145 115.573 114.554 -0.211 0.000 2.888 175 T HA 0.401 4.747 4.350 -0.007 0.000 0.284 175 T C -0.308 174.126 174.700 -0.443 0.000 1.017 175 T CA -0.474 61.391 62.100 -0.392 0.000 1.022 175 T CB 1.671 70.135 68.868 -0.673 0.000 1.013 175 T HN 0.268 nan 8.240 nan 0.000 0.465 176 T N 2.891 117.212 114.554 -0.389 0.000 2.809 176 T HA 0.476 4.821 4.350 -0.007 0.000 0.284 176 T C -1.222 173.359 174.700 -0.199 0.000 0.992 176 T CA -0.499 61.442 62.100 -0.264 0.000 0.957 176 T CB 0.280 69.081 68.868 -0.111 0.000 0.942 176 T HN 0.396 nan 8.240 nan 0.000 0.439 177 Y N 2.131 122.490 120.300 0.099 0.000 2.330 177 Y HA 0.520 5.068 4.550 -0.004 0.000 0.336 177 Y C 0.721 176.775 175.900 0.258 0.000 1.036 177 Y CA -0.959 57.318 58.100 0.295 0.000 1.125 177 Y CB 1.224 39.854 38.460 0.284 0.000 1.194 177 Y HN 0.339 nan 8.280 nan 0.000 0.469 178 K N 2.632 123.349 120.400 0.529 0.000 2.616 178 K HA 0.658 4.974 4.320 -0.007 0.000 0.241 178 K C -0.703 176.096 176.600 0.332 0.000 0.961 178 K CA -0.687 55.822 56.287 0.369 0.000 0.942 178 K CB 1.689 34.308 32.500 0.198 0.000 1.153 178 K HN 0.758 nan 8.250 nan 0.000 0.452 179 A N 2.414 125.366 122.820 0.221 0.000 2.483 179 A HA 0.065 4.381 4.320 -0.007 0.000 0.238 179 A C 0.507 178.072 177.584 -0.031 0.000 1.070 179 A CA 0.048 52.037 52.037 -0.078 0.000 0.770 179 A CB 0.237 18.922 19.000 -0.525 0.000 1.008 179 A HN 0.778 nan 8.150 nan 0.000 0.497 180 K N 0.415 120.777 120.400 -0.064 0.000 2.487 180 K HA 0.034 4.350 4.320 -0.007 0.000 0.192 180 K C 0.234 176.796 176.600 -0.063 0.000 1.027 180 K CA 0.816 57.073 56.287 -0.049 0.000 1.054 180 K CB -0.174 32.293 32.500 -0.055 0.000 0.824 180 K HN 0.770 nan 8.250 nan 0.000 0.510 181 K N -1.833 118.509 120.400 -0.096 0.000 2.548 181 K HA 0.314 4.630 4.320 -0.007 0.000 0.282 181 K C -0.857 175.680 176.600 -0.105 0.000 1.006 181 K CA -0.983 55.253 56.287 -0.085 0.000 0.892 181 K CB 1.346 33.794 32.500 -0.087 0.000 1.499 181 K HN -0.305 nan 8.250 nan 0.000 0.433 182 V N 1.949 121.816 119.914 -0.078 0.000 2.521 182 V HA 0.267 4.383 4.120 -0.007 0.000 0.286 182 V C 0.129 176.156 176.094 -0.112 0.000 1.034 182 V CA -0.183 62.072 62.300 -0.075 0.000 1.045 182 V CB 0.588 32.385 31.823 -0.044 0.000 0.974 182 V HN 0.589 nan 8.190 nan 0.000 0.480 183 V N 2.475 122.304 119.914 -0.142 0.000 3.130 183 V HA 0.588 4.703 4.120 -0.007 0.000 0.310 183 V C -0.409 175.625 176.094 -0.101 0.000 1.158 183 V CA -1.077 61.115 62.300 -0.180 0.000 1.029 183 V CB 1.809 33.405 31.823 -0.378 0.000 1.057 183 V HN 0.778 nan 8.190 nan 0.000 0.436 184 Q N 0.927 120.674 119.800 -0.089 0.000 2.364 184 Q HA 0.451 4.787 4.340 -0.007 0.000 0.267 184 Q C -1.124 174.876 176.000 0.000 0.000 0.999 184 Q CA -0.248 55.530 55.803 -0.041 0.000 0.886 184 Q CB 0.915 29.624 28.738 -0.049 0.000 1.243 184 Q HN 0.747 nan 8.270 nan 0.000 0.415 185 L N 6.415 127.650 121.223 0.021 0.000 2.307 185 L HA 0.514 4.850 4.340 -0.007 0.000 0.282 185 L C -1.889 174.980 176.870 -0.001 0.000 1.051 185 L CA -2.052 52.809 54.840 0.036 0.000 0.804 185 L CB 1.159 43.231 42.059 0.022 0.000 1.197 185 L HN 0.631 nan 8.230 nan 0.000 0.431 186 P HA 0.225 nan 4.420 nan 0.000 0.278 186 P C -1.168 176.160 177.300 0.046 0.000 1.258 186 P CA -0.577 62.516 63.100 -0.012 0.000 0.811 186 P CB 1.293 32.968 31.700 -0.043 0.000 1.063 187 D N -0.444 119.997 120.400 0.067 0.000 2.411 187 D HA 0.129 4.765 4.640 -0.007 0.000 0.251 187 D C -0.204 176.208 176.300 0.187 0.000 1.201 187 D CA -0.146 53.920 54.000 0.110 0.000 0.996 187 D CB -0.059 40.795 40.800 0.089 0.000 1.101 187 D HN 0.303 nan 8.370 nan 0.000 0.504 188 Y N 1.990 122.307 120.300 0.028 0.000 2.805 188 Y HA -0.010 4.535 4.550 -0.010 0.000 0.331 188 Y C 0.747 176.562 175.900 -0.141 0.000 1.241 188 Y CA 0.954 59.011 58.100 -0.070 0.000 1.546 188 Y CB -0.092 38.297 38.460 -0.119 0.000 1.248 188 Y HN 0.341 nan 8.280 nan 0.000 0.559 189 H N 3.504 122.148 119.070 -0.709 0.000 2.928 189 H HA 0.502 5.055 4.556 -0.005 0.000 0.285 189 H C -1.919 172.745 175.328 -1.108 0.000 1.438 189 H CA -1.264 54.342 56.048 -0.737 0.000 1.176 189 H CB 0.809 30.404 29.762 -0.279 0.000 1.864 189 H HN 0.465 nan 8.280 nan 0.000 0.567 190 F N -0.736 119.007 119.950 -0.345 0.000 2.603 190 F HA 0.615 5.137 4.527 -0.009 0.000 0.317 190 F C -0.481 175.028 175.800 -0.484 0.000 1.066 190 F CA -1.100 56.607 58.000 -0.488 0.000 0.941 190 F CB 2.342 41.001 39.000 -0.568 0.000 1.291 190 F HN 0.293 nan 8.300 nan 0.000 0.472 191 V N 1.445 121.262 119.914 -0.162 0.000 2.524 191 V HA 0.292 4.408 4.120 -0.007 0.000 0.297 191 V C -1.198 174.750 176.094 -0.245 0.000 1.035 191 V CA -0.823 61.324 62.300 -0.255 0.000 0.867 191 V CB 1.637 33.265 31.823 -0.325 0.000 1.004 191 V HN 0.617 nan 8.190 nan 0.000 0.426 192 D N 3.545 123.860 120.400 -0.140 0.000 2.304 192 D HA 0.433 5.068 4.640 -0.007 0.000 0.250 192 D C -0.219 175.926 176.300 -0.258 0.000 1.107 192 D CA 0.155 54.103 54.000 -0.087 0.000 0.885 192 D CB 0.740 41.530 40.800 -0.017 0.000 1.192 192 D HN 0.510 nan 8.370 nan 0.000 0.436 193 H N 0.656 119.717 119.070 -0.016 0.000 2.797 193 H HA 0.379 4.932 4.556 -0.006 0.000 0.372 193 H C -0.738 174.652 175.328 0.104 0.000 1.168 193 H CA -0.483 55.575 56.048 0.017 0.000 1.163 193 H CB 2.210 31.966 29.762 -0.009 0.000 1.778 193 H HN 0.511 nan 8.280 nan 0.000 0.551 194 H N 1.451 120.638 119.070 0.194 0.000 3.287 194 H HA 0.268 4.819 4.556 -0.007 0.000 0.329 194 H C -1.330 174.125 175.328 0.211 0.000 1.130 194 H CA -0.348 55.809 56.048 0.181 0.000 1.593 194 H CB 1.255 31.121 29.762 0.172 0.000 1.916 194 H HN 0.459 nan 8.280 nan 0.000 0.503 195 I N 4.400 125.185 120.570 0.359 0.000 2.392 195 I HA 0.329 4.495 4.170 -0.007 0.000 0.295 195 I C -0.972 175.291 176.117 0.243 0.000 0.985 195 I CA -0.167 61.289 61.300 0.261 0.000 1.221 195 I CB 1.025 39.170 38.000 0.242 0.000 1.366 195 I HN 0.664 nan 8.210 nan 0.000 0.467 196 E N 7.173 127.475 120.200 0.171 0.000 2.304 196 E HA 0.392 4.738 4.350 -0.007 0.000 0.277 196 E C -1.204 175.484 176.600 0.146 0.000 0.898 196 E CA -0.647 55.827 56.400 0.123 0.000 0.764 196 E CB 2.640 32.310 29.700 -0.051 0.000 1.216 196 E HN 0.514 nan 8.360 nan 0.000 0.419 197 I N 3.947 124.615 120.570 0.165 0.000 2.322 197 I HA 0.049 4.214 4.170 -0.007 0.000 0.292 197 I C 1.197 177.353 176.117 0.065 0.000 1.060 197 I CA -0.189 61.203 61.300 0.154 0.000 1.309 197 I CB 0.491 38.608 38.000 0.194 0.000 1.415 197 I HN 0.349 nan 8.210 nan 0.000 0.492 198 K N 3.773 124.160 120.400 -0.022 0.000 2.228 198 K HA 0.061 4.377 4.320 -0.007 0.000 0.202 198 K C 0.533 177.085 176.600 -0.080 0.000 1.051 198 K CA 0.523 56.731 56.287 -0.132 0.000 0.960 198 K CB 0.061 32.341 32.500 -0.367 0.000 0.743 198 K HN 0.741 nan 8.250 nan 0.000 0.458 199 S N -0.191 115.483 115.700 -0.043 0.000 2.567 199 S HA 0.559 5.025 4.470 -0.007 0.000 0.270 199 S C -1.202 173.348 174.600 -0.085 0.000 1.152 199 S CA -1.028 57.105 58.200 -0.111 0.000 0.835 199 S CB 1.656 64.780 63.200 -0.126 0.000 1.115 199 S HN 0.461 nan 8.310 nan 0.000 0.459 200 H N -1.466 117.456 119.070 -0.246 0.000 3.060 200 H HA 0.652 5.204 4.556 -0.006 0.000 0.330 200 H C -1.648 173.442 175.328 -0.395 0.000 1.305 200 H CA -0.723 55.094 56.048 -0.384 0.000 1.209 200 H CB 0.125 29.498 29.762 -0.648 0.000 1.913 200 H HN 0.653 nan 8.280 nan 0.000 0.534 201 D N 0.747 120.986 120.400 -0.268 0.000 2.451 201 D HA 0.146 4.782 4.640 -0.007 0.000 0.259 201 D C 1.203 177.391 176.300 -0.187 0.000 1.201 201 D CA -0.854 53.005 54.000 -0.235 0.000 1.028 201 D CB 1.027 41.740 40.800 -0.145 0.000 1.095 201 D HN 0.559 nan 8.370 nan 0.000 0.539 202 K N -0.184 120.136 120.400 -0.132 0.000 2.052 202 K HA -0.240 4.076 4.320 -0.007 0.000 0.215 202 K C 0.787 177.384 176.600 -0.005 0.000 1.053 202 K CA 2.432 58.681 56.287 -0.064 0.000 0.934 202 K CB -0.624 31.850 32.500 -0.044 0.000 0.717 202 K HN 0.655 nan 8.250 nan 0.000 0.450 203 D N -2.261 118.144 120.400 0.008 0.000 2.388 203 D HA -0.008 4.628 4.640 -0.007 0.000 0.221 203 D C -0.468 175.946 176.300 0.190 0.000 1.133 203 D CA -0.448 53.610 54.000 0.097 0.000 0.831 203 D CB -0.428 40.392 40.800 0.033 0.000 0.962 203 D HN 0.314 nan 8.370 nan 0.000 0.502 204 Y N -0.327 119.925 120.300 -0.081 0.000 4.177 204 Y HA -0.310 4.237 4.550 -0.005 0.000 0.227 204 Y C 1.670 177.482 175.900 -0.147 0.000 1.154 204 Y CA 0.503 58.483 58.100 -0.201 0.000 1.887 204 Y CB -2.679 35.579 38.460 -0.336 0.000 1.594 204 Y HN 0.048 nan 8.280 nan 0.000 0.668 205 S N -0.538 115.169 115.700 0.012 0.000 2.423 205 S HA -0.051 4.415 4.470 -0.007 0.000 0.231 205 S C 0.770 175.372 174.600 0.002 0.000 1.014 205 S CA 0.982 59.199 58.200 0.027 0.000 0.965 205 S CB -0.005 63.201 63.200 0.009 0.000 0.785 205 S HN 0.456 nan 8.310 nan 0.000 0.495 206 N N 0.756 119.421 118.700 -0.058 0.000 2.296 206 N HA 0.499 5.235 4.740 -0.007 0.000 0.294 206 N C -1.543 173.888 175.510 -0.131 0.000 1.033 206 N CA -0.127 52.879 53.050 -0.073 0.000 0.839 206 N CB 2.469 40.916 38.487 -0.067 0.000 1.395 206 N HN -0.107 nan 8.380 nan 0.000 0.479 207 V N 2.077 121.915 119.914 -0.126 0.000 2.733 207 V HA 0.340 4.456 4.120 -0.007 0.000 0.306 207 V C -0.285 175.783 176.094 -0.044 0.000 1.084 207 V CA -0.989 61.228 62.300 -0.139 0.000 0.905 207 V CB 2.428 34.051 31.823 -0.334 0.000 1.010 207 V HN 0.637 nan 8.190 nan 0.000 0.424 208 N N 4.068 122.770 118.700 0.003 0.000 2.469 208 N HA 0.476 5.212 4.740 -0.007 0.000 0.253 208 N C -1.522 174.083 175.510 0.158 0.000 0.970 208 N CA -0.435 52.657 53.050 0.069 0.000 0.940 208 N CB 1.578 40.101 38.487 0.060 0.000 1.128 208 N HN 0.545 nan 8.380 nan 0.000 0.503 209 L N 4.343 125.688 121.223 0.203 0.000 2.329 209 L HA 0.480 4.816 4.340 -0.007 0.000 0.279 209 L C -0.931 176.143 176.870 0.340 0.000 1.014 209 L CA -0.484 54.518 54.840 0.269 0.000 0.814 209 L CB 1.353 43.558 42.059 0.244 0.000 1.257 209 L HN 0.582 nan 8.230 nan 0.000 0.424 210 H N 3.271 122.388 119.070 0.078 0.000 2.747 210 H HA 0.536 5.088 4.556 -0.007 0.000 0.371 210 H C -1.303 174.076 175.328 0.086 0.000 1.161 210 H CA -0.903 55.176 56.048 0.051 0.000 1.167 210 H CB 2.635 32.407 29.762 0.017 0.000 1.732 210 H HN 0.547 nan 8.280 nan 0.000 0.544 211 E N 1.346 121.659 120.200 0.189 0.000 2.343 211 E HA 0.139 4.485 4.350 -0.007 0.000 0.278 211 E C -1.876 174.874 176.600 0.250 0.000 0.910 211 E CA -0.690 55.836 56.400 0.210 0.000 0.757 211 E CB 2.555 32.375 29.700 0.200 0.000 1.218 211 E HN 0.579 nan 8.360 nan 0.000 0.435 212 H N 1.756 120.919 119.070 0.156 0.000 2.609 212 H HA 0.748 5.300 4.556 -0.006 0.000 0.344 212 H C -1.899 173.515 175.328 0.143 0.000 1.040 212 H CA -0.223 55.909 56.048 0.140 0.000 1.216 212 H CB 1.509 31.351 29.762 0.133 0.000 1.529 212 H HN 0.545 nan 8.280 nan 0.000 0.519 213 A N 4.376 127.172 122.820 -0.040 0.000 2.486 213 A HA 0.660 4.976 4.320 -0.007 0.000 0.300 213 A C -1.222 176.227 177.584 -0.226 0.000 1.048 213 A CA -0.750 51.163 52.037 -0.207 0.000 0.696 213 A CB 1.525 20.442 19.000 -0.139 0.000 1.278 213 A HN 0.749 nan 8.150 nan 0.000 0.405 214 E N 0.476 120.516 120.200 -0.266 0.000 2.308 214 E HA 0.569 4.915 4.350 -0.007 0.000 0.275 214 E C -0.618 175.894 176.600 -0.146 0.000 0.890 214 E CA -0.773 55.529 56.400 -0.164 0.000 0.754 214 E CB 2.378 32.007 29.700 -0.118 0.000 1.207 214 E HN 0.932 nan 8.360 nan 0.000 0.426 215 A N 2.553 125.212 122.820 -0.268 0.000 2.304 215 A HA 0.688 5.004 4.320 -0.007 0.000 0.301 215 A C -0.835 176.716 177.584 -0.054 0.000 1.132 215 A CA -0.265 51.564 52.037 -0.347 0.000 0.819 215 A CB 0.172 18.545 19.000 -1.045 0.000 1.094 215 A HN 0.776 nan 8.150 nan 0.000 0.492 216 H N -2.019 117.042 119.070 -0.015 0.000 3.037 216 H HA 0.623 5.175 4.556 -0.007 0.000 0.355 216 H C -0.018 175.467 175.328 0.262 0.000 1.263 216 H CA -0.223 55.867 56.048 0.070 0.000 1.129 216 H CB 1.297 31.081 29.762 0.036 0.000 1.861 216 H HN 0.393 nan 8.280 nan 0.000 0.546 217 S N -0.580 115.290 115.700 0.283 0.000 2.559 217 S HA 0.197 4.663 4.470 -0.007 0.000 0.226 217 S C 0.143 174.966 174.600 0.372 0.000 1.030 217 S CA -0.312 58.075 58.200 0.310 0.000 0.956 217 S CB 0.127 63.431 63.200 0.173 0.000 0.900 217 S HN 0.508 nan 8.310 nan 0.000 0.510 218 E N 1.207 121.592 120.200 0.307 0.000 2.175 218 E HA 0.707 5.053 4.350 -0.007 0.000 0.278 218 E C -1.497 175.210 176.600 0.178 0.000 0.969 218 E CA -0.501 56.030 56.400 0.218 0.000 0.796 218 E CB 1.613 31.389 29.700 0.126 0.000 1.104 218 E HN 0.262 nan 8.360 nan 0.000 0.395 219 L N 4.104 125.376 121.223 0.082 0.000 2.385 219 L HA 0.905 5.241 4.340 -0.007 0.000 0.273 219 L C -2.081 174.747 176.870 -0.069 0.000 0.990 219 L CA -0.054 54.730 54.840 -0.094 0.000 0.821 219 L CB 1.078 42.891 42.059 -0.409 0.000 1.279 219 L HN 0.748 nan 8.230 nan 0.000 0.412 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 220 P CB 0.000 31.680 31.700 -0.034 0.000 0.726