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 1tm0_1_A DATA FIRST_RESID 2 DATA SEQUENCE RSTKVIHIVG CHAEGEVGDV IVGGVAPPPG ETVWEQSRFI ANDETLRNFV DATA SEQUENCE LNKPRGGVFR HVNLLVPPKD PRAQXGFIIX EPADTPPXSG SNSICVSTVL DATA SEQUENCE LDSGIIAXQE PVTHXVLEAP GGIIEVEAEC RNGKAERISV RNVPSFADRL DATA SEQUENCE DAPLDVTGLG TIXVDTAYGG DSFVIVDAAQ IGXXXEPGQA RELAEIGVKI DATA SEQUENCE TKAXXXXXXF RHPERDWRHI SFCQITEPVT REGDVLTGVN TVXXXXXXXX DATA SEQUENCE XXPTGTGCSA RXAVLHAKGQ XKAGERFIGK SVXXTEFHCR LDKVLELGGK DATA SEQUENCE PAISPIISGR AWVTGTSQLX LDPSDPFPHG Y 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.310 176.300 0.016 0.000 0.893 2 R CA 0.000 56.108 56.100 0.014 0.000 0.921 2 R CB 0.000 30.306 30.300 0.010 0.000 0.687 3 S N -0.542 115.165 115.700 0.011 0.000 2.599 3 S HA 0.466 4.936 4.470 0.000 0.000 0.287 3 S C -0.188 174.406 174.600 -0.009 0.000 1.105 3 S CA -0.361 57.845 58.200 0.009 0.000 0.899 3 S CB 2.152 65.361 63.200 0.015 0.000 1.100 3 S HN 0.591 nan 8.310 nan 0.000 0.482 4 T N 1.777 116.314 114.554 -0.028 0.000 3.092 4 T HA 0.375 4.725 4.350 0.000 0.000 0.258 4 T C -0.563 174.090 174.700 -0.077 0.000 1.031 4 T CA -0.019 62.051 62.100 -0.050 0.000 0.925 4 T CB -0.778 68.052 68.868 -0.063 0.000 1.036 4 T HN 0.759 nan 8.240 nan 0.000 0.544 5 K N -0.797 119.557 120.400 -0.075 0.000 2.774 5 K HA 0.464 4.784 4.320 0.000 0.000 0.283 5 K C -2.214 174.344 176.600 -0.070 0.000 1.050 5 K CA -1.044 55.185 56.287 -0.097 0.000 0.872 5 K CB 0.826 33.209 32.500 -0.195 0.000 1.434 5 K HN -0.130 nan 8.250 nan 0.000 0.372 6 V N 2.243 122.121 119.914 -0.060 0.000 2.567 6 V HA 0.451 4.571 4.120 0.000 0.000 0.298 6 V C -0.432 175.581 176.094 -0.135 0.000 1.047 6 V CA -0.716 61.525 62.300 -0.098 0.000 0.880 6 V CB 1.441 33.185 31.823 -0.133 0.000 1.009 6 V HN 0.777 nan 8.190 nan 0.000 0.429 7 I N 1.321 121.823 120.570 -0.112 0.000 2.441 7 I HA 0.752 4.922 4.170 0.000 0.000 0.295 7 I C -0.805 175.211 176.117 -0.168 0.000 0.994 7 I CA -0.482 60.797 61.300 -0.034 0.000 1.144 7 I CB 1.758 39.823 38.000 0.109 0.000 1.314 7 I HN 0.632 nan 8.210 nan 0.000 0.445 8 H N 6.461 125.572 119.070 0.067 0.000 2.504 8 H HA 0.643 5.199 4.556 0.000 0.000 0.322 8 H C -0.539 174.822 175.328 0.054 0.000 1.055 8 H CA -0.500 55.581 56.048 0.055 0.000 1.231 8 H CB 1.285 31.072 29.762 0.042 0.000 1.417 8 H HN 0.507 nan 8.280 nan 0.000 0.472 9 I N 2.666 123.317 120.570 0.134 0.000 2.569 9 I HA 0.282 4.452 4.170 0.000 0.000 0.296 9 I C -0.522 175.642 176.117 0.079 0.000 1.028 9 I CA -1.250 60.108 61.300 0.098 0.000 1.082 9 I CB 2.444 40.486 38.000 0.071 0.000 1.264 9 I HN 0.320 nan 8.210 nan 0.000 0.429 10 V N 5.234 125.188 119.914 0.067 0.000 2.357 10 V HA 0.635 4.755 4.120 0.000 0.000 0.284 10 V C 0.339 176.460 176.094 0.045 0.000 1.018 10 V CA -0.185 62.147 62.300 0.052 0.000 0.841 10 V CB 1.169 33.020 31.823 0.047 0.000 0.991 10 V HN 0.866 nan 8.190 nan 0.000 0.437 11 G N 4.938 113.759 108.800 0.034 0.000 2.406 11 G HA2 0.458 4.418 3.960 0.000 0.000 0.251 11 G HA3 0.458 4.418 3.960 0.000 0.000 0.251 11 G C -0.481 174.440 174.900 0.034 0.000 1.271 11 G CA 0.219 45.334 45.100 0.026 0.000 0.859 11 G HN 1.295 nan 8.290 nan 0.000 0.540 12 C N 3.835 123.169 119.300 0.056 0.000 3.006 12 C HA 0.724 5.184 4.460 0.000 0.000 0.359 12 C C -0.587 174.519 174.990 0.193 0.000 1.103 12 C CA -0.985 58.102 59.018 0.114 0.000 1.286 12 C CB 0.272 28.072 27.740 0.099 0.000 1.694 12 C HN 1.120 nan 8.230 nan 0.000 0.511 13 H N 3.132 122.288 119.070 0.143 0.000 2.622 13 H HA 0.851 5.407 4.556 0.000 0.000 0.363 13 H C -0.572 174.904 175.328 0.246 0.000 1.151 13 H CA -0.719 55.418 56.048 0.148 0.000 1.184 13 H CB 2.004 31.832 29.762 0.110 0.000 1.643 13 H HN 0.894 nan 8.280 nan 0.000 0.531 14 A N 3.128 126.088 122.820 0.233 0.000 2.323 14 A HA 0.296 4.616 4.320 0.000 0.000 0.305 14 A C 0.061 177.766 177.584 0.202 0.000 1.275 14 A CA -0.753 51.398 52.037 0.190 0.000 0.804 14 A CB 0.268 19.385 19.000 0.196 0.000 1.152 14 A HN 0.911 nan 8.150 nan 0.000 0.487 15 E N 1.430 121.730 120.200 0.168 0.000 2.539 15 E HA -0.300 4.050 4.350 0.000 0.000 0.253 15 E C 1.087 177.706 176.600 0.032 0.000 1.145 15 E CA 1.910 58.366 56.400 0.094 0.000 0.738 15 E CB -1.734 28.034 29.700 0.113 0.000 1.308 15 E HN 2.179 nan 8.360 nan 0.000 0.409 16 G N -0.547 108.192 108.800 -0.103 0.000 2.399 16 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 16 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 16 G C 0.010 174.949 174.900 0.065 0.000 1.096 16 G CA 0.073 45.162 45.100 -0.019 0.000 0.650 16 G HN 0.191 nan 8.290 nan 0.000 0.512 17 E N 1.618 121.851 120.200 0.055 0.000 2.351 17 E HA 0.408 4.758 4.350 0.000 0.000 0.266 17 E C 0.719 177.344 176.600 0.042 0.000 1.031 17 E CA -0.086 56.308 56.400 -0.009 0.000 0.911 17 E CB 1.324 30.954 29.700 -0.116 0.000 0.986 17 E HN 0.314 nan 8.360 nan 0.000 0.446 18 V N 2.545 122.493 119.914 0.056 0.000 2.655 18 V HA 0.263 4.383 4.120 0.000 0.000 0.300 18 V C 1.112 177.250 176.094 0.073 0.000 1.044 18 V CA 0.670 63.037 62.300 0.112 0.000 1.095 18 V CB 1.202 33.105 31.823 0.132 0.000 0.952 18 V HN 0.769 nan 8.190 nan 0.000 0.485 19 G N 3.366 112.233 108.800 0.112 0.000 4.412 19 G HA2 0.290 4.250 3.960 0.000 0.000 0.262 19 G HA3 0.290 4.250 3.960 0.000 0.000 0.262 19 G C -0.567 174.395 174.900 0.104 0.000 1.142 19 G CA -0.568 44.598 45.100 0.111 0.000 0.783 19 G HN 0.629 nan 8.290 nan 0.000 0.533 20 D N 0.521 120.987 120.400 0.111 0.000 2.419 20 D HA 0.285 4.925 4.640 0.000 0.000 0.236 20 D C 0.370 176.719 176.300 0.081 0.000 1.165 20 D CA 0.556 54.606 54.000 0.084 0.000 0.882 20 D CB 2.137 42.982 40.800 0.075 0.000 1.201 20 D HN 0.122 nan 8.370 nan 0.000 0.443 21 V N 2.350 122.305 119.914 0.067 0.000 2.588 21 V HA 0.362 4.482 4.120 0.000 0.000 0.304 21 V C 0.299 176.440 176.094 0.079 0.000 1.042 21 V CA -0.839 61.501 62.300 0.067 0.000 0.877 21 V CB 1.763 33.608 31.823 0.037 0.000 0.996 21 V HN 0.329 nan 8.190 nan 0.000 0.425 22 I N 4.552 125.179 120.570 0.095 0.000 2.312 22 I HA 0.192 4.363 4.170 0.000 0.000 0.291 22 I C 1.035 177.212 176.117 0.101 0.000 1.031 22 I CA -0.156 61.208 61.300 0.106 0.000 1.293 22 I CB 1.608 39.678 38.000 0.116 0.000 1.403 22 I HN 0.653 nan 8.210 nan 0.000 0.484 23 V N 2.790 122.765 119.914 0.101 0.000 3.565 23 V HA 0.574 4.694 4.120 0.000 0.000 0.260 23 V C 0.693 176.831 176.094 0.074 0.000 1.231 23 V CA 0.412 62.759 62.300 0.077 0.000 1.100 23 V CB -0.075 31.783 31.823 0.057 0.000 0.807 23 V HN 0.779 nan 8.190 nan 0.000 0.454 24 G N -2.297 106.578 108.800 0.125 0.000 2.616 24 G HA2 0.589 4.549 3.960 0.000 0.000 0.294 24 G HA3 0.589 4.549 3.960 0.000 0.000 0.294 24 G C 0.210 175.273 174.900 0.272 0.000 1.489 24 G CA 0.007 45.183 45.100 0.127 0.000 0.836 24 G HN 1.176 nan 8.290 nan 0.000 0.527 25 G N -1.576 107.346 108.800 0.203 0.000 2.278 25 G HA2 -0.024 3.937 3.960 0.000 0.000 0.210 25 G HA3 -0.024 3.937 3.960 0.000 0.000 0.210 25 G C 0.085 175.044 174.900 0.098 0.000 1.000 25 G CA 0.478 45.692 45.100 0.190 0.000 0.635 25 G HN 1.642 nan 8.290 nan 0.000 0.495 26 V N 2.250 122.220 119.914 0.093 0.000 2.357 26 V HA 0.763 4.883 4.120 0.000 0.000 0.284 26 V C 0.805 176.930 176.094 0.051 0.000 1.018 26 V CA -0.259 62.082 62.300 0.068 0.000 0.841 26 V CB 1.163 33.036 31.823 0.084 0.000 0.991 26 V HN 1.092 nan 8.190 nan 0.000 0.437 27 A N 8.362 131.201 122.820 0.032 0.000 2.462 27 A HA 0.570 4.890 4.320 0.000 0.000 0.243 27 A C -1.924 175.662 177.584 0.003 0.000 1.076 27 A CA -1.041 51.003 52.037 0.013 0.000 0.773 27 A CB -0.170 18.828 19.000 -0.003 0.000 1.010 27 A HN 0.679 nan 8.150 nan 0.000 0.493 28 P HA 0.167 nan 4.420 nan 0.000 0.263 28 P C -2.494 174.763 177.300 -0.072 0.000 1.195 28 P CA -0.560 62.529 63.100 -0.018 0.000 0.762 28 P CB -0.406 31.285 31.700 -0.014 0.000 0.799 29 P HA 0.080 nan 4.420 nan 0.000 0.269 29 P C -2.133 174.978 177.300 -0.315 0.000 1.211 29 P CA -0.697 62.263 63.100 -0.235 0.000 0.781 29 P CB -0.884 30.756 31.700 -0.100 0.000 0.877 30 P HA 0.353 nan 4.420 nan 0.000 0.279 30 P C -0.359 176.791 177.300 -0.250 0.000 1.239 30 P CA 0.127 62.995 63.100 -0.386 0.000 0.789 30 P CB 0.977 32.379 31.700 -0.496 0.000 0.933 31 G N 1.939 110.663 108.800 -0.127 0.000 2.318 31 G HA2 -0.006 3.954 3.960 0.000 0.000 0.302 31 G HA3 -0.006 3.954 3.960 0.000 0.000 0.302 31 G C 0.120 175.005 174.900 -0.025 0.000 1.633 31 G CA -0.477 44.590 45.100 -0.055 0.000 0.965 31 G HN 0.317 nan 8.290 nan 0.000 0.698 32 E N -0.630 119.573 120.200 0.005 0.000 2.299 32 E HA 0.081 4.431 4.350 0.000 0.000 0.193 32 E C 1.355 177.972 176.600 0.028 0.000 0.998 32 E CA 1.318 57.726 56.400 0.014 0.000 0.851 32 E CB 0.605 30.318 29.700 0.023 0.000 0.795 32 E HN 0.583 nan 8.360 nan 0.000 0.492 33 T N -1.062 113.521 114.554 0.049 0.000 2.907 33 T HA 0.331 4.681 4.350 0.000 0.000 0.290 33 T C 1.217 175.959 174.700 0.071 0.000 1.066 33 T CA -0.657 61.486 62.100 0.072 0.000 1.012 33 T CB 1.750 70.692 68.868 0.123 0.000 1.184 33 T HN -0.273 nan 8.240 nan 0.000 0.522 34 V N 2.261 122.220 119.914 0.076 0.000 2.307 34 V HA -0.047 4.073 4.120 0.000 0.000 0.245 34 V C 2.178 178.327 176.094 0.092 0.000 1.045 34 V CA 1.929 64.259 62.300 0.051 0.000 1.024 34 V CB -0.901 30.932 31.823 0.016 0.000 0.651 34 V HN 0.885 nan 8.190 nan 0.000 0.449 35 W N 1.521 122.800 121.300 -0.034 0.000 2.290 35 W HA -0.317 4.343 4.660 0.000 0.000 0.328 35 W C 2.274 178.808 176.519 0.025 0.000 1.272 35 W CA 2.470 59.804 57.345 -0.018 0.000 1.262 35 W CB -0.264 29.187 29.460 -0.015 0.000 1.151 35 W HN 0.347 nan 8.180 nan 0.000 0.473 36 E N 0.044 120.210 120.200 -0.056 0.000 2.160 36 E HA -0.296 4.054 4.350 0.000 0.000 0.195 36 E C 2.239 178.773 176.600 -0.110 0.000 0.991 36 E CA 1.703 58.012 56.400 -0.152 0.000 0.810 36 E CB -0.465 29.250 29.700 0.025 0.000 0.742 36 E HN 0.519 nan 8.360 nan 0.000 0.466 37 Q N 0.109 119.875 119.800 -0.056 0.000 2.050 37 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 37 Q C 2.475 178.478 176.000 0.004 0.000 0.980 37 Q CA 1.826 57.620 55.803 -0.015 0.000 0.840 37 Q CB -0.127 28.599 28.738 -0.020 0.000 0.898 37 Q HN 0.266 nan 8.270 nan 0.000 0.424 38 S N 0.395 116.041 115.700 -0.089 0.000 2.370 38 S HA -0.200 4.270 4.470 0.000 0.000 0.226 38 S C 1.885 176.398 174.600 -0.144 0.000 1.033 38 S CA 1.042 59.178 58.200 -0.106 0.000 1.011 38 S CB -0.211 62.891 63.200 -0.163 0.000 0.852 38 S HN 0.145 nan 8.310 nan 0.000 0.457 39 R N 0.825 121.148 120.500 -0.296 0.000 2.097 39 R HA 0.029 4.370 4.340 0.000 0.000 0.236 39 R C 1.990 178.237 176.300 -0.088 0.000 1.135 39 R CA 1.888 57.831 56.100 -0.261 0.000 0.934 39 R CB -1.489 28.598 30.300 -0.355 0.000 0.846 39 R HN 0.547 nan 8.270 nan 0.000 0.431 40 F N 0.742 120.606 119.950 -0.143 0.000 2.087 40 F HA -0.277 4.250 4.527 0.000 0.000 0.299 40 F C 1.835 177.597 175.800 -0.062 0.000 1.100 40 F CA 1.533 59.483 58.000 -0.083 0.000 1.226 40 F CB -0.171 38.791 39.000 -0.064 0.000 0.983 40 F HN -0.011 nan 8.300 nan 0.000 0.479 41 I N 0.499 121.136 120.570 0.111 0.000 2.335 41 I HA -0.281 3.889 4.170 0.000 0.000 0.251 41 I C 2.651 178.723 176.117 -0.075 0.000 1.129 41 I CA 1.485 62.809 61.300 0.040 0.000 1.402 41 I CB -2.076 35.976 38.000 0.086 0.000 1.069 41 I HN 0.300 nan 8.210 nan 0.000 0.424 42 A N 0.730 123.498 122.820 -0.088 0.000 1.930 42 A HA -0.149 4.171 4.320 0.000 0.000 0.215 42 A C 2.102 179.602 177.584 -0.139 0.000 1.176 42 A CA 1.439 53.423 52.037 -0.088 0.000 0.632 42 A CB -0.687 18.277 19.000 -0.060 0.000 0.819 42 A HN 0.509 nan 8.150 nan 0.000 0.445 43 N N -0.554 118.022 118.700 -0.207 0.000 2.148 43 N HA -0.109 4.631 4.740 0.000 0.000 0.186 43 N C 1.506 176.842 175.510 -0.289 0.000 1.031 43 N CA 1.094 54.005 53.050 -0.232 0.000 0.848 43 N CB -0.234 38.105 38.487 -0.246 0.000 1.005 43 N HN 0.498 nan 8.380 nan 0.000 0.427 44 D N 0.440 120.556 120.400 -0.474 0.000 2.106 44 D HA -0.249 4.391 4.640 0.000 0.000 0.191 44 D C 0.845 177.011 176.300 -0.224 0.000 0.997 44 D CA 1.661 55.394 54.000 -0.445 0.000 0.834 44 D CB 0.158 40.552 40.800 -0.677 0.000 0.956 44 D HN 0.119 nan 8.370 nan 0.000 0.448 45 E N -2.808 117.292 120.200 -0.168 0.000 4.250 45 E HA -0.266 4.084 4.350 0.000 0.000 0.325 45 E C 1.371 177.960 176.600 -0.018 0.000 0.640 45 E CA 1.738 58.086 56.400 -0.088 0.000 1.343 45 E CB -1.642 27.991 29.700 -0.111 0.000 1.759 45 E HN 0.379 nan 8.360 nan 0.000 0.401 46 T N 0.107 114.659 114.554 -0.004 0.000 2.665 46 T HA -0.216 4.134 4.350 0.000 0.000 0.268 46 T C 1.657 176.449 174.700 0.153 0.000 1.035 46 T CA 1.778 63.942 62.100 0.108 0.000 1.151 46 T CB -0.355 68.568 68.868 0.092 0.000 0.862 46 T HN 0.261 nan 8.240 nan 0.000 0.438 47 L N 1.578 122.870 121.223 0.115 0.000 2.044 47 L HA 0.011 4.351 4.340 0.000 0.000 0.205 47 L C 2.467 179.434 176.870 0.163 0.000 1.075 47 L CA 1.598 56.529 54.840 0.153 0.000 0.747 47 L CB -0.507 41.629 42.059 0.129 0.000 0.903 47 L HN 0.111 nan 8.230 nan 0.000 0.435 48 R N -0.367 120.191 120.500 0.097 0.000 2.096 48 R HA -0.131 4.209 4.340 0.000 0.000 0.235 48 R C 1.976 178.311 176.300 0.059 0.000 1.127 48 R CA 1.798 57.937 56.100 0.064 0.000 0.968 48 R CB -0.970 29.344 30.300 0.024 0.000 0.861 48 R HN 0.562 nan 8.270 nan 0.000 0.440 49 N N 0.294 119.045 118.700 0.085 0.000 2.216 49 N HA -0.119 4.621 4.740 0.000 0.000 0.183 49 N C 1.527 177.102 175.510 0.109 0.000 1.017 49 N CA 0.637 53.736 53.050 0.083 0.000 0.861 49 N CB -0.152 38.404 38.487 0.115 0.000 0.986 49 N HN 0.052 nan 8.380 nan 0.000 0.428 50 F N 1.936 121.914 119.950 0.047 0.000 2.102 50 F HA -0.172 4.355 4.527 0.000 0.000 0.298 50 F C 2.131 177.933 175.800 0.003 0.000 1.105 50 F CA 1.138 59.156 58.000 0.029 0.000 1.239 50 F CB -0.476 38.544 39.000 0.033 0.000 0.991 50 F HN -0.136 nan 8.300 nan 0.000 0.474 51 V N -1.470 118.405 119.914 -0.064 0.000 2.379 51 V HA -0.124 3.996 4.120 0.000 0.000 0.243 51 V C 2.266 178.291 176.094 -0.116 0.000 1.035 51 V CA 1.478 63.704 62.300 -0.123 0.000 1.035 51 V CB -1.124 30.719 31.823 0.033 0.000 0.673 51 V HN 0.372 nan 8.190 nan 0.000 0.457 52 L N 0.715 121.900 121.223 -0.064 0.000 1.973 52 L HA -0.027 4.313 4.340 0.000 0.000 0.208 52 L C 1.460 178.255 176.870 -0.126 0.000 1.073 52 L CA 1.535 56.331 54.840 -0.073 0.000 0.746 52 L CB -0.970 41.057 42.059 -0.054 0.000 0.891 52 L HN 0.428 nan 8.230 nan 0.000 0.433 53 N N 0.428 119.043 118.700 -0.141 0.000 2.273 53 N HA -0.007 4.733 4.740 0.000 0.000 0.227 53 N C -0.277 175.051 175.510 -0.303 0.000 1.292 53 N CA 0.035 52.958 53.050 -0.211 0.000 0.875 53 N CB 0.384 38.770 38.487 -0.170 0.000 1.105 53 N HN 0.168 nan 8.380 nan 0.000 0.434 54 K N 0.827 120.949 120.400 -0.463 0.000 2.117 54 K HA 0.138 4.458 4.320 0.000 0.000 0.240 54 K C -1.705 174.560 176.600 -0.560 0.000 1.031 54 K CA -1.343 54.624 56.287 -0.534 0.000 0.909 54 K CB 0.394 32.447 32.500 -0.746 0.000 1.097 54 K HN 0.446 nan 8.250 nan 0.000 0.492 55 P HA 0.089 nan 4.420 nan 0.000 0.255 55 P C 0.031 177.222 177.300 -0.182 0.000 1.427 55 P CA 0.501 63.471 63.100 -0.217 0.000 0.863 55 P CB 0.331 31.997 31.700 -0.056 0.000 1.444 56 R N -0.581 119.774 120.500 -0.242 0.000 2.175 56 R HA 0.275 4.615 4.340 0.000 0.000 0.202 56 R C 0.959 177.155 176.300 -0.174 0.000 1.018 56 R CA 0.628 56.592 56.100 -0.227 0.000 1.029 56 R CB 0.437 30.516 30.300 -0.368 0.000 0.959 56 R HN 0.161 nan 8.270 nan 0.000 0.480 57 G N 0.013 108.706 108.800 -0.179 0.000 2.719 57 G HA2 0.447 4.407 3.960 0.000 0.000 0.284 57 G HA3 0.447 4.407 3.960 0.000 0.000 0.284 57 G C -0.316 174.512 174.900 -0.120 0.000 1.488 57 G CA -0.502 44.527 45.100 -0.119 0.000 1.139 57 G HN 0.184 nan 8.290 nan 0.000 0.552 58 G N 0.225 108.977 108.800 -0.080 0.000 2.794 58 G HA2 0.511 4.471 3.960 0.000 0.000 0.249 58 G HA3 0.511 4.471 3.960 0.000 0.000 0.249 58 G C 0.947 175.808 174.900 -0.064 0.000 1.236 58 G CA 0.329 45.386 45.100 -0.073 0.000 0.880 58 G HN 1.695 nan 8.290 nan 0.000 0.586 59 V N -2.668 117.195 119.914 -0.085 0.000 3.432 59 V HA 0.380 4.500 4.120 0.000 0.000 0.304 59 V C 0.663 176.765 176.094 0.014 0.000 1.107 59 V CA -0.640 61.572 62.300 -0.147 0.000 1.153 59 V CB -0.407 31.240 31.823 -0.293 0.000 1.072 59 V HN 0.990 nan 8.190 nan 0.000 0.485 60 F N -0.101 119.859 119.950 0.016 0.000 2.555 60 F HA -0.076 4.451 4.527 0.000 0.000 0.252 60 F C 0.457 176.322 175.800 0.109 0.000 1.036 60 F CA 1.733 59.772 58.000 0.066 0.000 0.963 60 F CB -1.006 38.032 39.000 0.062 0.000 1.076 60 F HN 0.995 nan 8.300 nan 0.000 0.832 61 R N 0.819 121.477 120.500 0.263 0.000 2.698 61 R HA 0.693 5.033 4.340 0.000 0.000 0.275 61 R C -1.374 175.063 176.300 0.229 0.000 1.001 61 R CA -0.892 55.353 56.100 0.242 0.000 0.896 61 R CB 1.632 31.995 30.300 0.104 0.000 1.218 61 R HN 0.245 nan 8.270 nan 0.000 0.462 62 H N 0.609 119.736 119.070 0.095 0.000 2.621 62 H HA 0.654 5.210 4.556 0.000 0.000 0.360 62 H C -1.320 174.056 175.328 0.079 0.000 1.163 62 H CA -0.621 55.484 56.048 0.095 0.000 1.194 62 H CB 2.398 32.222 29.762 0.105 0.000 1.649 62 H HN 0.297 nan 8.280 nan 0.000 0.532 63 V N 3.005 123.031 119.914 0.186 0.000 2.737 63 V HA 0.327 4.447 4.120 0.000 0.000 0.298 63 V C -1.540 174.640 176.094 0.144 0.000 1.163 63 V CA -0.593 61.789 62.300 0.138 0.000 0.925 63 V CB 1.416 33.296 31.823 0.096 0.000 1.037 63 V HN 0.861 nan 8.190 nan 0.000 0.433 64 N N 5.151 123.939 118.700 0.145 0.000 2.443 64 N HA 0.558 5.298 4.740 0.000 0.000 0.295 64 N C -1.145 174.461 175.510 0.160 0.000 1.076 64 N CA -0.451 52.703 53.050 0.175 0.000 0.919 64 N CB 2.699 41.282 38.487 0.159 0.000 1.176 64 N HN 0.607 nan 8.380 nan 0.000 0.487 65 L N 2.436 123.772 121.223 0.190 0.000 2.313 65 L HA 0.461 4.801 4.340 0.000 0.000 0.283 65 L C -0.925 176.062 176.870 0.194 0.000 1.013 65 L CA -0.515 54.422 54.840 0.161 0.000 0.816 65 L CB 1.022 43.162 42.059 0.134 0.000 1.236 65 L HN 0.389 nan 8.230 nan 0.000 0.419 66 L N 5.965 127.283 121.223 0.158 0.000 2.349 66 L HA 0.598 4.938 4.340 0.000 0.000 0.275 66 L C -0.318 176.624 176.870 0.121 0.000 1.115 66 L CA -0.541 54.397 54.840 0.162 0.000 0.820 66 L CB 1.343 43.471 42.059 0.115 0.000 1.135 66 L HN 0.582 nan 8.230 nan 0.000 0.445 67 V N 1.303 121.286 119.914 0.116 0.000 3.007 67 V HA 0.607 4.727 4.120 0.000 0.000 0.311 67 V C -2.695 173.436 176.094 0.061 0.000 1.120 67 V CA -2.682 59.661 62.300 0.071 0.000 0.980 67 V CB 1.720 33.574 31.823 0.050 0.000 1.033 67 V HN 0.472 nan 8.190 nan 0.000 0.429 68 P HA 0.275 nan 4.420 nan 0.000 0.264 68 P C -2.611 174.709 177.300 0.033 0.000 1.193 68 P CA -0.292 62.828 63.100 0.034 0.000 0.763 68 P CB -0.288 31.424 31.700 0.020 0.000 0.810 69 P HA 0.018 nan 4.420 nan 0.000 0.266 69 P C 0.600 177.915 177.300 0.025 0.000 1.195 69 P CA 0.385 63.506 63.100 0.036 0.000 0.768 69 P CB 0.482 32.206 31.700 0.041 0.000 0.838 70 K N 1.046 121.460 120.400 0.023 0.000 2.402 70 K HA 0.140 4.460 4.320 0.000 0.000 0.204 70 K C -0.301 176.311 176.600 0.020 0.000 1.056 70 K CA 0.207 56.506 56.287 0.020 0.000 1.069 70 K CB 0.473 32.986 32.500 0.022 0.000 0.888 70 K HN 0.481 nan 8.250 nan 0.000 0.546 71 D N 0.536 120.949 120.400 0.022 0.000 2.308 71 D HA 0.217 4.858 4.640 0.000 0.000 0.242 71 D C -1.873 174.440 176.300 0.022 0.000 1.059 71 D CA -2.145 51.868 54.000 0.021 0.000 0.830 71 D CB 2.086 42.899 40.800 0.022 0.000 1.161 71 D HN -0.258 nan 8.370 nan 0.000 0.494 72 P HA -0.176 nan 4.420 nan 0.000 0.217 72 P C -0.234 177.078 177.300 0.021 0.000 1.162 72 P CA 1.317 64.427 63.100 0.017 0.000 0.901 72 P CB 0.029 31.737 31.700 0.014 0.000 0.793 73 R N -0.460 120.053 120.500 0.022 0.000 4.071 73 R HA 0.646 4.986 4.340 0.000 0.000 0.220 73 R C -0.581 175.739 176.300 0.034 0.000 1.614 73 R CA -0.330 55.786 56.100 0.025 0.000 1.505 73 R CB -0.253 30.060 30.300 0.022 0.000 1.384 73 R HN -0.060 nan 8.270 nan 0.000 0.758 74 A N 1.744 124.587 122.820 0.039 0.000 2.500 74 A HA 0.227 4.547 4.320 0.000 0.000 0.288 74 A C -0.694 176.922 177.584 0.053 0.000 1.045 74 A CA -0.901 51.167 52.037 0.052 0.000 0.830 74 A CB 1.191 20.223 19.000 0.053 0.000 1.337 74 A HN 0.505 nan 8.150 nan 0.000 0.400 78 F N -0.877 119.104 119.950 0.052 0.000 2.711 78 F HA 0.846 5.373 4.527 0.000 0.000 0.313 78 F C -0.920 174.915 175.800 0.059 0.000 1.141 78 F CA -1.695 56.338 58.000 0.054 0.000 0.941 78 F CB 1.545 40.578 39.000 0.055 0.000 1.349 78 F HN 0.666 nan 8.300 nan 0.000 0.464 79 I N 0.789 121.446 120.570 0.146 0.000 2.498 79 I HA 0.712 4.882 4.170 0.000 0.000 0.290 79 I C -1.320 174.922 176.117 0.208 0.000 1.032 79 I CA -0.927 60.406 61.300 0.054 0.000 1.073 79 I CB 1.769 39.796 38.000 0.045 0.000 1.251 79 I HN 0.616 nan 8.210 nan 0.000 0.426 83 P HA -0.229 nan 4.420 nan 0.000 0.222 83 P C 0.614 177.902 177.300 -0.019 0.000 1.142 83 P CA 1.513 64.562 63.100 -0.086 0.000 0.788 83 P CB 0.316 31.989 31.700 -0.044 0.000 0.767 84 A N -1.946 120.898 122.820 0.040 0.000 1.944 84 A HA 0.167 4.487 4.320 0.000 0.000 0.207 84 A C 1.177 178.757 177.584 -0.007 0.000 1.265 84 A CA 0.716 52.794 52.037 0.068 0.000 0.712 84 A CB 0.089 19.239 19.000 0.251 0.000 0.915 84 A HN 0.104 nan 8.150 nan 0.000 0.470 85 D N -2.111 118.282 120.400 -0.013 0.000 2.825 85 D HA 0.291 4.931 4.640 0.000 0.000 0.327 85 D C -1.399 174.929 176.300 0.048 0.000 1.277 85 D CA 0.461 54.469 54.000 0.014 0.000 0.950 85 D CB 1.459 42.283 40.800 0.040 0.000 1.438 85 D HN 0.085 nan 8.370 nan 0.000 0.526 86 T N 0.030 114.644 114.554 0.102 0.000 3.042 86 T HA 0.534 4.884 4.350 0.000 0.000 0.356 86 T C -2.459 172.298 174.700 0.094 0.000 1.233 86 T CA -1.354 60.793 62.100 0.079 0.000 1.038 86 T CB 1.159 70.051 68.868 0.041 0.000 1.089 86 T HN 0.077 nan 8.240 nan 0.000 0.531 87 P HA 0.307 nan 4.420 nan 0.000 0.272 87 P C -2.392 174.782 177.300 -0.210 0.000 1.230 87 P CA -1.320 61.693 63.100 -0.145 0.000 0.788 87 P CB 0.271 31.940 31.700 -0.051 0.000 0.949 91 G N 2.285 111.100 108.800 0.026 0.000 2.454 91 G HA2 -0.077 3.883 3.960 0.000 0.000 0.214 91 G HA3 -0.077 3.883 3.960 0.000 0.000 0.214 91 G C 1.700 176.648 174.900 0.079 0.000 1.217 91 G CA 1.172 46.298 45.100 0.043 0.000 0.799 91 G HN 1.147 nan 8.290 nan 0.000 0.538 92 S N 0.855 116.531 115.700 -0.040 0.000 2.407 92 S HA -0.187 4.283 4.470 0.000 0.000 0.235 92 S C 2.176 176.816 174.600 0.065 0.000 1.036 92 S CA 2.019 60.244 58.200 0.041 0.000 1.013 92 S CB -0.370 62.728 63.200 -0.170 0.000 0.820 92 S HN 0.436 nan 8.310 nan 0.000 0.476 93 N N 0.638 119.363 118.700 0.043 0.000 2.368 93 N HA 0.025 4.766 4.740 0.000 0.000 0.176 93 N C 1.906 177.382 175.510 -0.056 0.000 1.021 93 N CA 1.207 54.278 53.050 0.035 0.000 0.888 93 N CB -0.697 37.862 38.487 0.120 0.000 0.995 93 N HN 0.624 nan 8.380 nan 0.000 0.437 94 S N 0.685 116.380 115.700 -0.009 0.000 2.474 94 S HA 0.000 4.470 4.470 0.000 0.000 0.235 94 S C 1.705 176.241 174.600 -0.106 0.000 0.997 94 S CA 0.374 58.511 58.200 -0.106 0.000 0.949 94 S CB -0.125 63.138 63.200 0.104 0.000 0.766 94 S HN 0.030 nan 8.310 nan 0.000 0.517 95 I N 1.214 121.770 120.570 -0.024 0.000 2.400 95 I HA 0.024 4.194 4.170 0.000 0.000 0.248 95 I C 2.598 178.675 176.117 -0.066 0.000 1.109 95 I CA 0.112 61.396 61.300 -0.026 0.000 1.425 95 I CB -1.720 36.307 38.000 0.045 0.000 1.094 95 I HN 0.404 nan 8.210 nan 0.000 0.425 96 C N 0.359 119.633 119.300 -0.043 0.000 2.453 96 C HA -0.088 4.372 4.460 0.000 0.000 0.277 96 C C 2.997 177.933 174.990 -0.090 0.000 1.262 96 C CA 0.466 59.465 59.018 -0.032 0.000 1.718 96 C CB -0.717 27.033 27.740 0.017 0.000 2.031 96 C HN 0.299 nan 8.230 nan 0.000 0.480 97 V N 0.549 120.351 119.914 -0.186 0.000 2.332 97 V HA -0.226 3.894 4.120 0.000 0.000 0.248 97 V C 2.552 178.528 176.094 -0.197 0.000 1.055 97 V CA 2.404 64.545 62.300 -0.265 0.000 1.038 97 V CB -0.808 30.628 31.823 -0.646 0.000 0.651 97 V HN 0.560 nan 8.190 nan 0.000 0.450 98 S N -0.416 115.170 115.700 -0.189 0.000 2.368 98 S HA -0.201 4.269 4.470 0.000 0.000 0.225 98 S C 2.072 176.612 174.600 -0.100 0.000 1.030 98 S CA 2.034 60.159 58.200 -0.124 0.000 0.999 98 S CB -0.339 62.798 63.200 -0.105 0.000 0.844 98 S HN 0.751 nan 8.310 nan 0.000 0.459 99 T N 1.672 116.164 114.554 -0.103 0.000 2.737 99 T HA -0.029 4.322 4.350 0.000 0.000 0.265 99 T C 1.954 176.615 174.700 -0.065 0.000 1.038 99 T CA 1.189 63.231 62.100 -0.097 0.000 1.144 99 T CB -0.512 68.293 68.868 -0.104 0.000 0.866 99 T HN 0.190 nan 8.240 nan 0.000 0.434 100 V N 1.853 121.739 119.914 -0.048 0.000 2.255 100 V HA -0.177 3.943 4.120 0.000 0.000 0.247 100 V C 2.549 178.628 176.094 -0.025 0.000 1.051 100 V CA 1.573 63.859 62.300 -0.024 0.000 1.018 100 V CB -0.914 30.901 31.823 -0.013 0.000 0.641 100 V HN 0.398 nan 8.190 nan 0.000 0.445 101 L N -0.935 120.267 121.223 -0.036 0.000 1.991 101 L HA -0.276 4.065 4.340 0.000 0.000 0.221 101 L C 2.469 179.324 176.870 -0.025 0.000 1.079 101 L CA 1.552 56.377 54.840 -0.025 0.000 0.778 101 L CB -0.766 41.275 42.059 -0.030 0.000 0.893 101 L HN 0.283 nan 8.230 nan 0.000 0.437 102 L N -0.696 120.504 121.223 -0.038 0.000 2.005 102 L HA -0.204 4.136 4.340 0.000 0.000 0.207 102 L C 2.282 179.132 176.870 -0.033 0.000 1.072 102 L CA 1.756 56.573 54.840 -0.039 0.000 0.744 102 L CB -1.291 40.734 42.059 -0.058 0.000 0.895 102 L HN 0.284 nan 8.230 nan 0.000 0.433 103 D N -1.552 118.827 120.400 -0.036 0.000 2.264 103 D HA -0.114 4.526 4.640 0.000 0.000 0.208 103 D C 2.263 178.558 176.300 -0.009 0.000 0.966 103 D CA 0.988 54.974 54.000 -0.024 0.000 0.864 103 D CB 0.254 41.041 40.800 -0.022 0.000 0.933 103 D HN 0.188 nan 8.370 nan 0.000 0.499 104 S N -1.263 114.433 115.700 -0.007 0.000 2.501 104 S HA 0.184 4.654 4.470 0.000 0.000 0.220 104 S C 1.529 176.128 174.600 -0.002 0.000 0.997 104 S CA 1.071 59.271 58.200 0.000 0.000 0.919 104 S CB 0.155 63.358 63.200 0.004 0.000 0.778 104 S HN 0.392 nan 8.310 nan 0.000 0.523 105 G N 0.678 109.474 108.800 -0.006 0.000 2.175 105 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 105 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 105 G C 0.637 175.535 174.900 -0.003 0.000 0.982 105 G CA 0.381 45.478 45.100 -0.005 0.000 0.641 105 G HN 0.495 nan 8.290 nan 0.000 0.527 106 I N 0.574 121.143 120.570 -0.001 0.000 2.335 106 I HA 0.032 4.202 4.170 0.000 0.000 0.251 106 I C 1.197 177.317 176.117 0.004 0.000 1.129 106 I CA 1.241 62.543 61.300 0.003 0.000 1.402 106 I CB -0.116 37.888 38.000 0.007 0.000 1.069 106 I HN 0.202 nan 8.210 nan 0.000 0.424 107 I N -0.090 120.480 120.570 0.000 0.000 2.603 107 I HA 0.461 4.631 4.170 0.000 0.000 0.300 107 I C 0.600 176.715 176.117 -0.002 0.000 1.017 107 I CA -1.201 60.101 61.300 0.002 0.000 1.098 107 I CB 1.120 39.121 38.000 0.001 0.000 1.279 107 I HN -0.082 nan 8.210 nan 0.000 0.437 111 E N 2.713 122.902 120.200 -0.018 0.000 2.202 111 E HA 0.428 4.778 4.350 0.000 0.000 0.272 111 E C -1.321 175.271 176.600 -0.014 0.000 0.951 111 E CA -1.638 54.748 56.400 -0.024 0.000 0.813 111 E CB 1.521 31.208 29.700 -0.022 0.000 1.151 111 E HN 0.305 nan 8.360 nan 0.000 0.398 112 P HA 0.057 nan 4.420 nan 0.000 0.249 112 P C -0.102 177.166 177.300 -0.054 0.000 1.229 112 P CA 0.385 63.466 63.100 -0.032 0.000 0.788 112 P CB 0.489 32.174 31.700 -0.024 0.000 1.072 113 V N -0.917 118.963 119.914 -0.056 0.000 3.007 113 V HA 0.669 4.789 4.120 0.000 0.000 0.311 113 V C -1.535 174.477 176.094 -0.138 0.000 1.120 113 V CA -0.401 61.826 62.300 -0.122 0.000 0.980 113 V CB 2.513 34.261 31.823 -0.126 0.000 1.033 113 V HN 0.058 nan 8.190 nan 0.000 0.429 114 T N 3.741 118.148 114.554 -0.245 0.000 2.991 114 T HA 0.666 5.016 4.350 0.000 0.000 0.303 114 T C -1.076 173.463 174.700 -0.267 0.000 1.015 114 T CA -0.299 61.704 62.100 -0.162 0.000 1.007 114 T CB 0.653 69.474 68.868 -0.078 0.000 1.034 114 T HN 0.907 nan 8.240 nan 0.000 0.446 118 L N 2.101 123.405 121.223 0.135 0.000 2.439 118 L HA 0.655 4.995 4.340 0.000 0.000 0.259 118 L C 0.463 177.449 176.870 0.195 0.000 1.129 118 L CA -0.241 54.728 54.840 0.214 0.000 0.803 118 L CB 1.143 43.390 42.059 0.313 0.000 1.161 118 L HN 0.631 nan 8.230 nan 0.000 0.462 119 E N 0.924 121.227 120.200 0.172 0.000 2.402 119 E HA 0.474 4.824 4.350 0.000 0.000 0.244 119 E C -1.065 175.377 176.600 -0.264 0.000 0.945 119 E CA -0.478 55.926 56.400 0.006 0.000 0.774 119 E CB 1.469 31.174 29.700 0.010 0.000 1.296 119 E HN 0.691 nan 8.360 nan 0.000 0.414 120 A N 4.426 127.007 122.820 -0.399 0.000 2.249 120 A HA 0.436 4.756 4.320 0.000 0.000 0.281 120 A C -1.778 175.627 177.584 -0.299 0.000 1.127 120 A CA -1.080 50.499 52.037 -0.763 0.000 0.833 120 A CB 0.018 18.706 19.000 -0.520 0.000 1.140 120 A HN 0.510 nan 8.150 nan 0.000 0.502 121 P HA -0.113 nan 4.420 nan 0.000 0.215 121 P C 1.556 178.963 177.300 0.178 0.000 1.153 121 P CA 2.109 65.260 63.100 0.085 0.000 0.853 121 P CB 0.036 31.804 31.700 0.114 0.000 0.788 122 G N -1.735 107.093 108.800 0.047 0.000 2.443 122 G HA2 0.273 4.233 3.960 0.000 0.000 0.219 122 G HA3 0.273 4.233 3.960 0.000 0.000 0.219 122 G C 0.674 175.540 174.900 -0.056 0.000 1.131 122 G CA 0.789 45.863 45.100 -0.044 0.000 0.775 122 G HN 0.626 nan 8.290 nan 0.000 0.547 123 G N -0.820 107.965 108.800 -0.024 0.000 2.337 123 G HA2 0.342 4.302 3.960 0.000 0.000 0.298 123 G HA3 0.342 4.302 3.960 0.000 0.000 0.298 123 G C -0.467 174.437 174.900 0.007 0.000 1.335 123 G CA -0.518 44.576 45.100 -0.010 0.000 0.875 123 G HN 0.788 nan 8.290 nan 0.000 0.579 124 I N -0.799 119.785 120.570 0.023 0.000 2.754 124 I HA 0.654 4.824 4.170 0.000 0.000 0.285 124 I C 0.335 176.492 176.117 0.067 0.000 1.166 124 I CA -0.497 60.829 61.300 0.044 0.000 1.417 124 I CB 0.666 38.691 38.000 0.041 0.000 1.382 124 I HN 0.647 nan 8.210 nan 0.000 0.588 125 I N 1.425 122.051 120.570 0.095 0.000 2.534 125 I HA 0.525 4.695 4.170 0.000 0.000 0.288 125 I C -0.594 175.582 176.117 0.099 0.000 1.077 125 I CA -0.774 60.589 61.300 0.106 0.000 1.051 125 I CB 1.962 40.051 38.000 0.148 0.000 1.234 125 I HN 0.571 nan 8.210 nan 0.000 0.425 126 E N 5.190 125.439 120.200 0.081 0.000 2.331 126 E HA 0.534 4.884 4.350 0.000 0.000 0.272 126 E C -0.820 175.826 176.600 0.077 0.000 1.036 126 E CA -0.650 55.798 56.400 0.079 0.000 0.864 126 E CB 2.776 32.519 29.700 0.072 0.000 1.035 126 E HN 0.488 nan 8.360 nan 0.000 0.408 127 V N 1.700 121.659 119.914 0.075 0.000 2.760 127 V HA 0.237 4.357 4.120 0.000 0.000 0.309 127 V C -0.417 175.686 176.094 0.015 0.000 1.077 127 V CA -0.800 61.523 62.300 0.039 0.000 0.910 127 V CB 2.051 33.885 31.823 0.019 0.000 1.008 127 V HN 0.671 nan 8.190 nan 0.000 0.424 128 E N 2.666 122.846 120.200 -0.034 0.000 2.186 128 E HA 0.703 5.053 4.350 0.000 0.000 0.255 128 E C -0.503 176.000 176.600 -0.162 0.000 0.881 128 E CA -0.478 55.838 56.400 -0.139 0.000 0.752 128 E CB 1.475 31.133 29.700 -0.069 0.000 1.176 128 E HN 0.932 nan 8.360 nan 0.000 0.421 129 A N 4.384 127.082 122.820 -0.204 0.000 2.309 129 A HA 0.334 4.654 4.320 0.000 0.000 0.298 129 A C -0.271 177.211 177.584 -0.169 0.000 1.165 129 A CA -0.531 51.407 52.037 -0.164 0.000 0.821 129 A CB 0.686 19.603 19.000 -0.139 0.000 1.102 129 A HN 0.743 nan 8.150 nan 0.000 0.500 130 E N 1.618 121.732 120.200 -0.143 0.000 2.079 130 E HA 0.286 4.636 4.350 0.000 0.000 0.252 130 E C -1.132 175.399 176.600 -0.116 0.000 0.992 130 E CA -0.308 56.019 56.400 -0.122 0.000 0.829 130 E CB 0.569 30.204 29.700 -0.109 0.000 1.158 130 E HN 0.655 nan 8.360 nan 0.000 0.435 131 C N 2.623 121.861 119.300 -0.103 0.000 2.350 131 C HA 0.575 5.035 4.460 0.000 0.000 0.348 131 C C 0.398 175.348 174.990 -0.067 0.000 1.260 131 C CA -0.731 58.234 59.018 -0.088 0.000 1.966 131 C CB -0.029 27.663 27.740 -0.079 0.000 2.380 131 C HN 0.712 nan 8.230 nan 0.000 0.535 132 R N 2.224 122.688 120.500 -0.061 0.000 2.515 132 R HA 0.245 4.585 4.340 0.000 0.000 0.278 132 R C -0.425 175.854 176.300 -0.034 0.000 1.107 132 R CA -0.258 55.816 56.100 -0.043 0.000 0.945 132 R CB 0.454 30.729 30.300 -0.043 0.000 1.219 132 R HN 1.016 nan 8.270 nan 0.000 0.434 133 N N 2.702 121.387 118.700 -0.024 0.000 2.758 133 N HA -0.194 4.546 4.740 0.000 0.000 0.248 133 N C -0.023 175.476 175.510 -0.018 0.000 1.076 133 N CA 0.712 53.752 53.050 -0.017 0.000 0.696 133 N CB -0.662 37.819 38.487 -0.011 0.000 0.979 133 N HN 1.077 nan 8.380 nan 0.000 0.550 134 G N 0.293 109.079 108.800 -0.023 0.000 2.314 134 G HA2 -0.301 3.659 3.960 0.000 0.000 0.292 134 G HA3 -0.301 3.659 3.960 0.000 0.000 0.292 134 G C -0.405 174.478 174.900 -0.029 0.000 1.059 134 G CA 0.918 46.005 45.100 -0.023 0.000 0.982 134 G HN 0.498 nan 8.290 nan 0.000 0.505 135 K N -0.705 119.667 120.400 -0.046 0.000 2.584 135 K HA 0.559 4.879 4.320 0.000 0.000 0.260 135 K C -0.195 176.344 176.600 -0.103 0.000 0.949 135 K CA 0.051 56.298 56.287 -0.066 0.000 0.888 135 K CB 1.042 33.511 32.500 -0.053 0.000 1.330 135 K HN 1.122 nan 8.250 nan 0.000 0.432 136 A N 4.615 127.357 122.820 -0.130 0.000 2.444 136 A HA 0.170 4.490 4.320 0.000 0.000 0.287 136 A C 1.033 178.475 177.584 -0.235 0.000 1.195 136 A CA 0.194 52.133 52.037 -0.164 0.000 0.858 136 A CB 0.067 18.969 19.000 -0.163 0.000 1.117 136 A HN 0.740 nan 8.150 nan 0.000 0.521 137 E N 1.986 122.062 120.200 -0.207 0.000 2.021 137 E HA -0.061 4.290 4.350 0.000 0.000 0.189 137 E C 0.847 177.266 176.600 -0.302 0.000 0.980 137 E CA 0.855 57.111 56.400 -0.241 0.000 0.803 137 E CB 0.160 29.770 29.700 -0.151 0.000 0.766 137 E HN 0.722 nan 8.360 nan 0.000 0.449 138 R N 0.382 120.743 120.500 -0.231 0.000 2.686 138 R HA 0.364 4.704 4.340 0.000 0.000 0.286 138 R C -1.220 174.961 176.300 -0.197 0.000 0.969 138 R CA -0.462 55.499 56.100 -0.232 0.000 0.898 138 R CB 1.212 31.409 30.300 -0.173 0.000 1.183 138 R HN -0.067 nan 8.270 nan 0.000 0.456 139 I N 2.476 122.926 120.570 -0.200 0.000 2.406 139 I HA 0.311 4.481 4.170 0.000 0.000 0.290 139 I C -0.546 175.508 176.117 -0.105 0.000 0.999 139 I CA -0.607 60.605 61.300 -0.146 0.000 1.124 139 I CB 1.806 39.723 38.000 -0.139 0.000 1.289 139 I HN 0.535 nan 8.210 nan 0.000 0.441 140 S N 5.365 121.022 115.700 -0.071 0.000 2.456 140 S HA 0.657 5.127 4.470 0.000 0.000 0.316 140 S C -0.144 174.455 174.600 -0.002 0.000 1.089 140 S CA -0.588 57.594 58.200 -0.029 0.000 1.101 140 S CB 1.990 65.178 63.200 -0.020 0.000 0.995 140 S HN 0.333 nan 8.310 nan 0.000 0.468 141 V N 3.475 123.404 119.914 0.023 0.000 2.555 141 V HA 0.500 4.620 4.120 0.000 0.000 0.302 141 V C 0.253 176.380 176.094 0.054 0.000 1.038 141 V CA -0.984 61.342 62.300 0.044 0.000 0.887 141 V CB 1.719 33.576 31.823 0.057 0.000 0.991 141 V HN 0.814 nan 8.190 nan 0.000 0.434 142 R N 3.837 124.371 120.500 0.058 0.000 2.408 142 R HA 0.247 4.588 4.340 0.000 0.000 0.308 142 R C 0.391 176.727 176.300 0.060 0.000 1.210 142 R CA -0.118 56.014 56.100 0.054 0.000 1.115 142 R CB -0.080 30.252 30.300 0.053 0.000 1.127 142 R HN 0.916 nan 8.270 nan 0.000 0.523 143 N N 1.511 120.243 118.700 0.053 0.000 2.237 143 N HA -0.068 4.672 4.740 0.000 0.000 0.222 143 N C 0.356 175.899 175.510 0.056 0.000 1.311 143 N CA -0.210 52.870 53.050 0.050 0.000 0.880 143 N CB 0.695 39.193 38.487 0.017 0.000 1.106 143 N HN 0.303 nan 8.380 nan 0.000 0.435 144 V N -0.522 119.432 119.914 0.068 0.000 3.237 144 V HA 0.297 4.417 4.120 0.000 0.000 0.305 144 V C -2.102 174.067 176.094 0.126 0.000 1.096 144 V CA -1.411 60.953 62.300 0.107 0.000 1.130 144 V CB 0.206 32.121 31.823 0.153 0.000 1.048 144 V HN 0.652 nan 8.190 nan 0.000 0.484 145 P HA 0.131 nan 4.420 nan 0.000 0.262 145 P C -0.252 177.204 177.300 0.260 0.000 1.199 145 P CA 0.424 63.626 63.100 0.171 0.000 0.763 145 P CB 0.515 32.311 31.700 0.160 0.000 0.790 146 S N 3.073 118.864 115.700 0.152 0.000 2.654 146 S HA 0.835 5.305 4.470 0.000 0.000 0.283 146 S C -0.094 174.606 174.600 0.167 0.000 1.180 146 S CA -0.282 57.963 58.200 0.075 0.000 1.021 146 S CB 0.360 63.517 63.200 -0.072 0.000 1.018 146 S HN 0.546 nan 8.310 nan 0.000 0.532 147 F N -1.528 118.499 119.950 0.129 0.000 2.773 147 F HA 0.811 5.338 4.527 0.000 0.000 0.314 147 F C -1.204 174.673 175.800 0.128 0.000 1.160 147 F CA -1.626 56.422 58.000 0.081 0.000 0.920 147 F CB 0.680 39.700 39.000 0.032 0.000 1.323 147 F HN 0.574 nan 8.300 nan 0.000 0.457 148 A N 1.481 124.542 122.820 0.402 0.000 2.304 148 A HA 0.555 4.875 4.320 0.000 0.000 0.314 148 A C -0.217 177.599 177.584 0.388 0.000 1.187 148 A CA -0.252 51.965 52.037 0.299 0.000 0.810 148 A CB 0.952 20.058 19.000 0.176 0.000 1.183 148 A HN 0.896 nan 8.150 nan 0.000 0.487 149 D N 1.507 122.162 120.400 0.426 0.000 2.096 149 D HA 0.009 4.649 4.640 0.000 0.000 0.214 149 D C 0.556 176.982 176.300 0.209 0.000 0.974 149 D CA 1.234 55.447 54.000 0.355 0.000 0.890 149 D CB 0.201 41.288 40.800 0.479 0.000 1.016 149 D HN 0.466 nan 8.370 nan 0.000 0.447 150 R N -0.009 120.608 120.500 0.195 0.000 2.536 150 R HA 0.580 4.920 4.340 0.000 0.000 0.279 150 R C -0.683 175.684 176.300 0.113 0.000 1.001 150 R CA -0.587 55.592 56.100 0.132 0.000 1.027 150 R CB 1.260 31.633 30.300 0.122 0.000 1.096 150 R HN 0.269 nan 8.270 nan 0.000 0.502 151 L N 1.381 122.655 121.223 0.085 0.000 2.436 151 L HA 0.232 4.572 4.340 0.000 0.000 0.268 151 L C -0.818 176.086 176.870 0.055 0.000 0.974 151 L CA -0.737 54.145 54.840 0.070 0.000 0.826 151 L CB 2.042 44.139 42.059 0.064 0.000 1.291 151 L HN 0.594 nan 8.230 nan 0.000 0.406 152 D N 2.199 122.630 120.400 0.050 0.000 3.003 152 D HA -0.116 4.524 4.640 0.000 0.000 0.223 152 D C -0.384 175.941 176.300 0.042 0.000 1.204 152 D CA 1.321 55.346 54.000 0.042 0.000 0.828 152 D CB -0.314 40.507 40.800 0.034 0.000 0.918 152 D HN 0.654 nan 8.370 nan 0.000 0.401 153 A N 1.093 123.941 122.820 0.047 0.000 2.365 153 A HA 0.754 5.074 4.320 0.000 0.000 0.318 153 A C -2.372 175.237 177.584 0.042 0.000 1.091 153 A CA -1.555 50.509 52.037 0.045 0.000 0.763 153 A CB 1.342 20.375 19.000 0.054 0.000 1.248 153 A HN 0.029 nan 8.150 nan 0.000 0.442 154 P HA 0.348 nan 4.420 nan 0.000 0.269 154 P C -1.029 176.293 177.300 0.036 0.000 1.217 154 P CA -0.015 63.104 63.100 0.032 0.000 0.783 154 P CB 0.402 32.119 31.700 0.028 0.000 0.898 155 L N 1.944 123.187 121.223 0.033 0.000 2.611 155 L HA 0.299 4.639 4.340 0.000 0.000 0.263 155 L C -1.277 175.611 176.870 0.030 0.000 0.969 155 L CA -0.365 54.496 54.840 0.035 0.000 0.894 155 L CB 1.180 43.263 42.059 0.040 0.000 1.229 155 L HN 0.121 nan 8.230 nan 0.000 0.416 156 D N 3.376 123.793 120.400 0.028 0.000 2.398 156 D HA 0.141 4.781 4.640 0.000 0.000 0.250 156 D C -0.149 176.166 176.300 0.024 0.000 1.287 156 D CA 0.656 54.670 54.000 0.024 0.000 0.992 156 D CB 0.670 41.483 40.800 0.021 0.000 1.071 156 D HN 0.225 nan 8.370 nan 0.000 0.514 157 V N 3.295 123.224 119.914 0.024 0.000 2.385 157 V HA 0.121 4.241 4.120 0.000 0.000 0.269 157 V C 1.599 177.705 176.094 0.020 0.000 1.043 157 V CA -0.159 62.155 62.300 0.023 0.000 0.906 157 V CB 1.144 32.982 31.823 0.025 0.000 0.995 157 V HN 0.700 nan 8.190 nan 0.000 0.467 158 T N 3.121 117.686 114.554 0.018 0.000 3.077 158 T HA -0.036 4.315 4.350 0.000 0.000 0.269 158 T C 1.642 176.351 174.700 0.015 0.000 1.146 158 T CA 1.222 63.331 62.100 0.015 0.000 1.091 158 T CB -0.364 68.513 68.868 0.014 0.000 0.892 158 T HN 0.915 nan 8.240 nan 0.000 0.533 159 G N 1.275 110.085 108.800 0.017 0.000 2.524 159 G HA2 0.279 4.239 3.960 0.000 0.000 0.215 159 G HA3 0.279 4.239 3.960 0.000 0.000 0.215 159 G C 0.195 175.104 174.900 0.015 0.000 1.239 159 G CA 0.865 45.975 45.100 0.016 0.000 0.798 159 G HN 0.647 nan 8.290 nan 0.000 0.557 160 L N -1.437 119.796 121.223 0.015 0.000 2.705 160 L HA 0.552 4.892 4.340 0.000 0.000 0.260 160 L C 0.212 177.091 176.870 0.015 0.000 0.921 160 L CA 0.859 55.707 54.840 0.014 0.000 0.948 160 L CB 1.149 43.216 42.059 0.013 0.000 1.427 160 L HN 1.363 nan 8.230 nan 0.000 0.432 161 G N 2.821 111.629 108.800 0.014 0.000 2.740 161 G HA2 -0.117 3.843 3.960 0.000 0.000 0.250 161 G HA3 -0.117 3.843 3.960 0.000 0.000 0.250 161 G C -0.445 174.465 174.900 0.017 0.000 1.358 161 G CA -0.119 44.989 45.100 0.015 0.000 0.897 161 G HN 0.903 nan 8.290 nan 0.000 0.567 162 T N 0.698 115.262 114.554 0.017 0.000 2.841 162 T HA 0.657 5.007 4.350 0.000 0.000 0.283 162 T C 0.569 175.282 174.700 0.021 0.000 1.000 162 T CA 0.309 62.421 62.100 0.020 0.000 0.977 162 T CB 1.320 70.199 68.868 0.019 0.000 0.979 162 T HN 1.196 nan 8.240 nan 0.000 0.446 166 D N 0.262 120.703 120.400 0.069 0.000 2.780 166 D HA 0.661 5.301 4.640 0.000 0.000 0.242 166 D C -0.367 175.991 176.300 0.098 0.000 1.135 166 D CA -0.060 53.989 54.000 0.081 0.000 0.859 166 D CB 1.899 42.740 40.800 0.070 0.000 1.530 166 D HN 1.167 nan 8.370 nan 0.000 0.493 167 T N -1.371 113.259 114.554 0.128 0.000 2.824 167 T HA 0.835 5.185 4.350 0.000 0.000 0.280 167 T C -0.265 174.543 174.700 0.180 0.000 0.995 167 T CA -0.750 61.439 62.100 0.149 0.000 1.009 167 T CB 1.553 70.536 68.868 0.193 0.000 0.955 167 T HN 0.665 nan 8.240 nan 0.000 0.452 168 A N 2.062 124.961 122.820 0.132 0.000 2.524 168 A HA 0.838 5.158 4.320 0.000 0.000 0.286 168 A C -1.881 175.728 177.584 0.042 0.000 1.203 168 A CA -1.128 50.969 52.037 0.100 0.000 0.736 168 A CB 1.483 20.493 19.000 0.017 0.000 1.322 168 A HN 1.120 nan 8.150 nan 0.000 0.424 169 Y N -0.400 119.710 120.300 -0.316 0.000 2.330 169 Y HA 0.540 5.090 4.550 0.000 0.000 0.324 169 Y C 0.088 175.767 175.900 -0.369 0.000 1.093 169 Y CA 0.022 57.902 58.100 -0.367 0.000 1.103 169 Y CB 1.725 39.842 38.460 -0.572 0.000 1.183 169 Y HN 0.977 nan 8.280 nan 0.000 0.433 170 G N 2.423 110.826 108.800 -0.663 0.000 4.904 170 G HA2 0.473 4.433 3.960 0.000 0.000 0.265 170 G HA3 0.473 4.433 3.960 0.000 0.000 0.265 170 G C 0.591 175.151 174.900 -0.567 0.000 1.227 170 G CA -0.104 44.686 45.100 -0.517 0.000 0.926 170 G HN 1.706 nan 8.290 nan 0.000 0.581 171 G N 0.006 108.172 108.800 -1.057 0.000 2.278 171 G HA2 -0.134 3.826 3.960 0.000 0.000 0.210 171 G HA3 -0.134 3.826 3.960 0.000 0.000 0.210 171 G C -0.246 174.284 174.900 -0.617 0.000 1.000 171 G CA 0.300 45.029 45.100 -0.617 0.000 0.635 171 G HN 0.839 nan 8.290 nan 0.000 0.495 172 D N -0.256 119.763 120.400 -0.635 0.000 2.648 172 D HA 0.527 5.167 4.640 0.000 0.000 0.244 172 D C 0.001 176.318 176.300 0.028 0.000 1.244 172 D CA 0.435 54.321 54.000 -0.190 0.000 0.772 172 D CB 1.125 41.924 40.800 -0.002 0.000 1.379 172 D HN 0.566 nan 8.370 nan 0.000 0.428 173 S N 0.895 116.636 115.700 0.069 0.000 2.499 173 S HA 0.687 5.157 4.470 0.000 0.000 0.275 173 S C -0.458 173.949 174.600 -0.323 0.000 1.257 173 S CA -0.411 57.654 58.200 -0.224 0.000 1.050 173 S CB 0.089 62.913 63.200 -0.626 0.000 0.937 173 S HN 0.280 nan 8.310 nan 0.000 0.490 174 F N 0.918 120.754 119.950 -0.190 0.000 2.620 174 F HA 0.668 5.195 4.527 0.000 0.000 0.320 174 F C -0.235 175.530 175.800 -0.059 0.000 1.069 174 F CA -1.201 56.757 58.000 -0.070 0.000 0.953 174 F CB 2.157 41.131 39.000 -0.045 0.000 1.322 174 F HN 0.496 nan 8.300 nan 0.000 0.479 175 V N 4.186 124.220 119.914 0.199 0.000 2.398 175 V HA 0.547 4.667 4.120 0.000 0.000 0.282 175 V C -1.044 175.131 176.094 0.135 0.000 1.014 175 V CA -0.498 61.879 62.300 0.127 0.000 0.838 175 V CB 0.531 32.407 31.823 0.087 0.000 1.018 175 V HN 0.564 nan 8.190 nan 0.000 0.432 176 I N 6.644 127.279 120.570 0.108 0.000 2.441 176 I HA 0.483 4.653 4.170 0.000 0.000 0.287 176 I C -0.017 176.138 176.117 0.063 0.000 1.049 176 I CA 0.171 61.517 61.300 0.076 0.000 1.381 176 I CB 1.580 39.602 38.000 0.037 0.000 1.409 176 I HN 0.431 nan 8.210 nan 0.000 0.523 177 V N 6.198 126.146 119.914 0.056 0.000 2.612 177 V HA 0.354 4.474 4.120 0.000 0.000 0.301 177 V C -0.976 175.141 176.094 0.039 0.000 1.059 177 V CA -0.713 61.616 62.300 0.047 0.000 0.886 177 V CB 1.822 33.675 31.823 0.048 0.000 1.007 177 V HN 0.766 nan 8.190 nan 0.000 0.426 178 D N 5.393 125.814 120.400 0.035 0.000 2.487 178 D HA 0.222 4.862 4.640 0.000 0.000 0.243 178 D C 1.149 177.465 176.300 0.027 0.000 1.154 178 D CA 0.782 54.800 54.000 0.030 0.000 0.876 178 D CB 1.997 42.814 40.800 0.028 0.000 1.161 178 D HN 0.820 nan 8.370 nan 0.000 0.478 179 A N 3.859 126.694 122.820 0.025 0.000 2.259 179 A HA 0.052 4.372 4.320 0.000 0.000 0.212 179 A C 1.989 179.584 177.584 0.019 0.000 1.178 179 A CA 1.470 53.519 52.037 0.021 0.000 0.734 179 A CB -0.413 18.598 19.000 0.018 0.000 0.774 179 A HN 0.644 nan 8.150 nan 0.000 0.481 180 A N -0.531 122.301 122.820 0.019 0.000 1.872 180 A HA -0.133 4.187 4.320 0.000 0.000 0.214 180 A C 1.914 179.508 177.584 0.017 0.000 1.187 180 A CA 1.207 53.255 52.037 0.017 0.000 0.614 180 A CB -0.367 18.644 19.000 0.017 0.000 0.826 180 A HN 0.572 nan 8.150 nan 0.000 0.442 181 Q N -1.277 118.535 119.800 0.020 0.000 2.431 181 Q HA 0.103 4.443 4.340 0.000 0.000 0.210 181 Q C 0.754 176.766 176.000 0.020 0.000 0.958 181 Q CA 0.281 56.096 55.803 0.020 0.000 0.957 181 Q CB 0.082 28.834 28.738 0.023 0.000 1.007 181 Q HN 0.608 nan 8.270 nan 0.000 0.511 182 I N -1.211 119.370 120.570 0.019 0.000 3.883 182 I HA 0.150 4.320 4.170 0.000 0.000 0.305 182 I C 0.943 177.069 176.117 0.015 0.000 1.247 182 I CA 0.953 62.264 61.300 0.018 0.000 1.350 182 I CB 0.595 38.606 38.000 0.019 0.000 1.194 182 I HN 0.220 nan 8.210 nan 0.000 0.441 188 P HA -0.060 nan 4.420 nan 0.000 0.216 188 P C 1.436 178.741 177.300 0.008 0.000 1.153 188 P CA 1.800 64.906 63.100 0.009 0.000 0.844 188 P CB -0.258 31.446 31.700 0.006 0.000 0.787 189 G N 0.468 109.271 108.800 0.005 0.000 2.469 189 G HA2 -0.324 3.636 3.960 0.000 0.000 0.219 189 G HA3 -0.324 3.636 3.960 0.000 0.000 0.219 189 G C 1.797 176.705 174.900 0.014 0.000 1.150 189 G CA 1.220 46.323 45.100 0.005 0.000 0.763 189 G HN 0.320 nan 8.290 nan 0.000 0.561 190 Q N 0.521 120.330 119.800 0.016 0.000 2.046 190 Q HA 0.214 4.554 4.340 0.000 0.000 0.200 190 Q C 2.445 178.457 176.000 0.020 0.000 0.975 190 Q CA 1.711 57.525 55.803 0.018 0.000 0.836 190 Q CB -0.535 28.213 28.738 0.016 0.000 0.896 190 Q HN 0.371 nan 8.270 nan 0.000 0.428 191 A N -0.152 122.679 122.820 0.019 0.000 2.259 191 A HA 0.048 4.368 4.320 0.000 0.000 0.208 191 A C 1.757 179.357 177.584 0.027 0.000 1.201 191 A CA 0.384 52.434 52.037 0.022 0.000 0.824 191 A CB -0.380 18.632 19.000 0.020 0.000 0.838 191 A HN 0.322 nan 8.150 nan 0.000 0.485 192 R N -0.056 120.460 120.500 0.026 0.000 2.052 192 R HA -0.045 4.295 4.340 0.000 0.000 0.224 192 R C 1.941 178.268 176.300 0.046 0.000 1.165 192 R CA 1.340 57.458 56.100 0.031 0.000 0.939 192 R CB -0.353 29.954 30.300 0.013 0.000 0.834 192 R HN 0.521 nan 8.270 nan 0.000 0.435 193 E N 0.240 120.470 120.200 0.049 0.000 2.331 193 E HA -0.196 4.154 4.350 0.000 0.000 0.199 193 E C 1.745 178.375 176.600 0.050 0.000 1.008 193 E CA 0.567 57.006 56.400 0.065 0.000 0.843 193 E CB 0.093 29.832 29.700 0.064 0.000 0.761 193 E HN 0.207 nan 8.360 nan 0.000 0.507 194 L N 0.140 121.387 121.223 0.040 0.000 2.068 194 L HA 0.032 4.372 4.340 0.000 0.000 0.204 194 L C 2.151 179.043 176.870 0.036 0.000 1.076 194 L CA 1.967 56.827 54.840 0.033 0.000 0.753 194 L CB -0.647 41.428 42.059 0.027 0.000 0.910 194 L HN 0.111 nan 8.230 nan 0.000 0.439 195 A N -1.030 121.814 122.820 0.040 0.000 2.015 195 A HA -0.148 4.172 4.320 0.000 0.000 0.219 195 A C 2.037 179.651 177.584 0.050 0.000 1.163 195 A CA 1.357 53.420 52.037 0.043 0.000 0.646 195 A CB -0.463 18.564 19.000 0.045 0.000 0.806 195 A HN 0.597 nan 8.150 nan 0.000 0.448 196 E N 0.142 120.376 120.200 0.056 0.000 2.006 196 E HA -0.158 4.192 4.350 0.000 0.000 0.192 196 E C 1.846 178.475 176.600 0.048 0.000 0.993 196 E CA 1.328 57.764 56.400 0.060 0.000 0.808 196 E CB -0.419 29.328 29.700 0.078 0.000 0.764 196 E HN 0.646 nan 8.360 nan 0.000 0.449 197 I N 1.541 122.136 120.570 0.041 0.000 2.181 197 I HA -0.290 3.880 4.170 0.000 0.000 0.247 197 I C 2.607 178.743 176.117 0.033 0.000 1.081 197 I CA 1.445 62.763 61.300 0.030 0.000 1.340 197 I CB -0.902 37.112 38.000 0.022 0.000 1.036 197 I HN 0.231 nan 8.210 nan 0.000 0.417 198 G N 0.593 109.415 108.800 0.035 0.000 2.442 198 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 198 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 198 G C 1.675 176.601 174.900 0.044 0.000 1.141 198 G CA 1.067 46.188 45.100 0.036 0.000 0.763 198 G HN 0.304 nan 8.290 nan 0.000 0.554 199 V N 0.444 120.389 119.914 0.051 0.000 2.427 199 V HA -0.079 4.042 4.120 0.000 0.000 0.248 199 V C 2.663 178.799 176.094 0.071 0.000 1.051 199 V CA 1.987 64.325 62.300 0.063 0.000 1.048 199 V CB -0.354 31.507 31.823 0.064 0.000 0.666 199 V HN 0.187 nan 8.190 nan 0.000 0.456 200 K N -0.208 120.229 120.400 0.061 0.000 2.283 200 K HA 0.041 4.361 4.320 0.000 0.000 0.202 200 K C 1.637 178.270 176.600 0.054 0.000 1.048 200 K CA 1.088 57.414 56.287 0.065 0.000 0.948 200 K CB -0.215 32.313 32.500 0.047 0.000 0.742 200 K HN 0.493 nan 8.250 nan 0.000 0.458 201 I N -1.143 119.454 120.570 0.044 0.000 2.731 201 I HA -0.150 4.020 4.170 0.000 0.000 0.235 201 I C 1.713 177.854 176.117 0.040 0.000 1.064 201 I CA 0.842 62.164 61.300 0.036 0.000 1.439 201 I CB -0.510 37.506 38.000 0.027 0.000 1.255 201 I HN -0.007 nan 8.210 nan 0.000 0.446 202 T N 0.489 115.068 114.554 0.042 0.000 2.720 202 T HA -0.144 4.206 4.350 0.000 0.000 0.268 202 T C 0.825 175.557 174.700 0.052 0.000 1.037 202 T CA 1.351 63.476 62.100 0.042 0.000 1.144 202 T CB -0.256 68.637 68.868 0.040 0.000 0.864 202 T HN 0.003 nan 8.240 nan 0.000 0.444 203 K N 1.680 122.121 120.400 0.068 0.000 2.291 203 K HA 0.696 5.016 4.320 0.000 0.000 0.242 203 K C -0.480 176.182 176.600 0.103 0.000 1.098 203 K CA -0.204 56.136 56.287 0.088 0.000 1.036 203 K CB 0.827 33.393 32.500 0.110 0.000 1.655 203 K HN 0.394 nan 8.250 nan 0.000 0.432 212 R N 3.781 123.670 120.500 -1.018 0.000 2.647 212 R HA 0.267 4.607 4.340 0.000 0.000 0.260 212 R C -2.349 173.471 176.300 -0.801 0.000 1.154 212 R CA -0.665 55.039 56.100 -0.661 0.000 1.029 212 R CB 0.853 30.985 30.300 -0.280 0.000 1.262 212 R HN 0.835 nan 8.270 nan 0.000 0.437 213 H N 5.543 124.296 119.070 -0.528 0.000 2.519 213 H HA 0.357 4.913 4.556 0.000 0.000 0.316 213 H C -1.854 173.314 175.328 -0.266 0.000 1.065 213 H CA -2.022 53.839 56.048 -0.312 0.000 1.264 213 H CB 2.002 31.647 29.762 -0.196 0.000 1.413 213 H HN 0.413 nan 8.280 nan 0.000 0.465 214 P HA 0.043 nan 4.420 nan 0.000 0.261 214 P C 0.290 177.600 177.300 0.017 0.000 1.650 214 P CA 0.624 63.651 63.100 -0.121 0.000 0.846 214 P CB -0.003 31.523 31.700 -0.290 0.000 1.758 215 E N -1.282 118.986 120.200 0.112 0.000 1.837 215 E HA 0.058 4.408 4.350 0.000 0.000 0.194 215 E C -0.225 176.174 176.600 -0.336 0.000 0.926 215 E CA -0.190 56.170 56.400 -0.066 0.000 1.221 215 E CB 0.408 30.124 29.700 0.026 0.000 3.585 215 E HN -0.053 nan 8.360 nan 0.000 0.813 216 R N 0.528 120.747 120.500 -0.468 0.000 2.795 216 R HA 0.247 4.587 4.340 0.000 0.000 0.275 216 R C -0.124 176.008 176.300 -0.280 0.000 0.981 216 R CA -0.080 55.583 56.100 -0.729 0.000 0.917 216 R CB 1.352 30.947 30.300 -1.175 0.000 1.202 216 R HN 0.060 nan 8.270 nan 0.000 0.469 217 D N 1.393 121.716 120.400 -0.129 0.000 2.228 217 D HA -0.187 4.453 4.640 0.000 0.000 0.203 217 D C -0.419 176.122 176.300 0.401 0.000 0.988 217 D CA 0.720 54.897 54.000 0.295 0.000 0.864 217 D CB 0.169 41.376 40.800 0.679 0.000 0.928 217 D HN 0.366 nan 8.370 nan 0.000 0.469 218 W N 1.306 122.734 121.300 0.213 0.000 2.513 218 W HA -0.048 4.612 4.660 0.000 0.000 0.339 218 W C -0.028 176.650 176.519 0.265 0.000 1.257 218 W CA 0.266 57.787 57.345 0.293 0.000 1.280 218 W CB 0.218 29.830 29.460 0.253 0.000 1.214 218 W HN 0.084 nan 8.180 nan 0.000 0.567 219 R N 4.856 125.460 120.500 0.173 0.000 2.627 219 R HA 0.103 4.444 4.340 0.000 0.000 0.251 219 R C -0.423 176.017 176.300 0.234 0.000 1.524 219 R CA -0.250 55.973 56.100 0.204 0.000 1.606 219 R CB 0.497 30.866 30.300 0.116 0.000 1.396 219 R HN 0.550 nan 8.270 nan 0.000 0.724 220 H N -1.153 117.995 119.070 0.130 0.000 2.904 220 H HA 0.230 4.786 4.556 0.000 0.000 0.290 220 H C -1.439 173.814 175.328 -0.126 0.000 1.437 220 H CA -0.911 55.123 56.048 -0.023 0.000 1.147 220 H CB 0.784 30.421 29.762 -0.208 0.000 1.824 220 H HN -0.085 nan 8.280 nan 0.000 0.505 221 I N 2.256 122.760 120.570 -0.110 0.000 2.312 221 I HA 0.097 4.267 4.170 0.000 0.000 0.290 221 I C 1.616 177.651 176.117 -0.136 0.000 1.008 221 I CA -0.079 61.083 61.300 -0.230 0.000 1.226 221 I CB 1.011 38.960 38.000 -0.085 0.000 1.371 221 I HN 0.791 nan 8.210 nan 0.000 0.468 222 S N 5.800 121.314 115.700 -0.311 0.000 2.335 222 S HA 0.106 4.576 4.470 0.000 0.000 0.217 222 S C 0.511 174.876 174.600 -0.392 0.000 1.032 222 S CA 1.216 59.227 58.200 -0.316 0.000 0.985 222 S CB 0.249 63.236 63.200 -0.355 0.000 0.896 222 S HN 0.399 nan 8.310 nan 0.000 0.445 223 F N -0.509 119.226 119.950 -0.359 0.000 2.691 223 F HA 0.624 5.151 4.527 0.000 0.000 0.334 223 F C -0.105 175.594 175.800 -0.169 0.000 1.107 223 F CA -1.909 55.929 58.000 -0.271 0.000 0.991 223 F CB 1.112 39.912 39.000 -0.334 0.000 1.400 223 F HN 0.130 nan 8.300 nan 0.000 0.503 224 C N 2.077 121.502 119.300 0.208 0.000 2.431 224 C HA 0.735 5.195 4.460 0.000 0.000 0.321 224 C C -1.370 173.718 174.990 0.163 0.000 1.202 224 C CA -0.264 58.853 59.018 0.165 0.000 1.398 224 C CB 0.373 28.177 27.740 0.107 0.000 2.047 224 C HN 0.801 nan 8.230 nan 0.000 0.465 225 Q N 5.629 125.553 119.800 0.207 0.000 2.331 225 Q HA 0.710 5.051 4.340 0.000 0.000 0.267 225 Q C -1.325 174.722 176.000 0.079 0.000 1.006 225 Q CA -0.652 55.234 55.803 0.140 0.000 0.818 225 Q CB 1.514 30.345 28.738 0.155 0.000 1.276 225 Q HN 0.792 nan 8.270 nan 0.000 0.450 226 I N 3.726 124.325 120.570 0.048 0.000 2.304 226 I HA 0.286 4.456 4.170 0.000 0.000 0.291 226 I C -0.028 176.107 176.117 0.030 0.000 1.018 226 I CA -0.365 60.956 61.300 0.036 0.000 1.260 226 I CB 1.367 39.383 38.000 0.026 0.000 1.390 226 I HN 0.818 nan 8.210 nan 0.000 0.475 227 T N 2.209 116.783 114.554 0.033 0.000 2.930 227 T HA 0.688 5.038 4.350 0.000 0.000 0.290 227 T C -0.542 174.178 174.700 0.033 0.000 1.052 227 T CA -0.894 61.226 62.100 0.034 0.000 1.017 227 T CB 2.255 71.147 68.868 0.040 0.000 1.137 227 T HN 0.645 nan 8.240 nan 0.000 0.511 228 E N 0.072 120.292 120.200 0.034 0.000 2.355 228 E HA 0.658 5.008 4.350 0.000 0.000 0.261 228 E C -2.943 173.678 176.600 0.035 0.000 0.943 228 E CA -2.587 53.831 56.400 0.029 0.000 0.806 228 E CB 0.074 29.786 29.700 0.021 0.000 1.286 228 E HN 0.312 nan 8.360 nan 0.000 0.424 229 P HA -0.086 nan 4.420 nan 0.000 0.266 229 P C -0.874 176.446 177.300 0.033 0.000 1.186 229 P CA -0.106 63.012 63.100 0.030 0.000 0.767 229 P CB 0.475 32.187 31.700 0.020 0.000 0.820 230 V N 2.792 122.732 119.914 0.044 0.000 2.532 230 V HA 0.521 4.641 4.120 0.000 0.000 0.295 230 V C 0.148 176.249 176.094 0.013 0.000 1.041 230 V CA -0.119 62.205 62.300 0.040 0.000 0.926 230 V CB 1.620 33.501 31.823 0.098 0.000 0.992 230 V HN 0.792 nan 8.190 nan 0.000 0.457 231 T N 4.479 119.023 114.554 -0.017 0.000 2.943 231 T HA 0.630 4.980 4.350 0.000 0.000 0.284 231 T C -0.394 174.287 174.700 -0.032 0.000 1.015 231 T CA -0.722 61.364 62.100 -0.022 0.000 1.042 231 T CB 1.350 70.199 68.868 -0.031 0.000 1.055 231 T HN 0.895 nan 8.240 nan 0.000 0.500 232 R N 0.699 121.185 120.500 -0.023 0.000 2.621 232 R HA 0.397 4.737 4.340 0.000 0.000 0.292 232 R C -0.554 175.729 176.300 -0.027 0.000 0.969 232 R CA -0.556 55.529 56.100 -0.024 0.000 0.887 232 R CB 1.226 31.521 30.300 -0.008 0.000 1.180 232 R HN 0.973 nan 8.270 nan 0.000 0.450 233 E N 3.507 123.686 120.200 -0.035 0.000 4.044 233 E HA 0.323 4.673 4.350 0.000 0.000 0.216 233 E C 0.301 176.883 176.600 -0.030 0.000 1.104 233 E CA -0.301 56.079 56.400 -0.033 0.000 1.383 233 E CB 1.298 30.974 29.700 -0.041 0.000 1.195 233 E HN 0.940 nan 8.360 nan 0.000 0.442 234 G N 1.934 110.721 108.800 -0.022 0.000 2.680 234 G HA2 -0.245 3.715 3.960 0.000 0.000 0.222 234 G HA3 -0.245 3.715 3.960 0.000 0.000 0.222 234 G C -0.023 174.869 174.900 -0.013 0.000 1.460 234 G CA 0.134 45.223 45.100 -0.017 0.000 1.275 234 G HN 0.255 nan 8.290 nan 0.000 0.506 235 D N 0.398 120.788 120.400 -0.017 0.000 2.441 235 D HA 0.286 4.926 4.640 0.000 0.000 0.210 235 D C 0.610 176.901 176.300 -0.015 0.000 1.102 235 D CA 0.523 54.518 54.000 -0.008 0.000 0.840 235 D CB 1.646 42.443 40.800 -0.005 0.000 0.990 235 D HN 0.275 nan 8.370 nan 0.000 0.505 236 V N 2.786 122.674 119.914 -0.043 0.000 2.320 236 V HA 0.202 4.322 4.120 0.000 0.000 0.265 236 V C 0.442 176.478 176.094 -0.096 0.000 1.048 236 V CA -0.435 61.818 62.300 -0.079 0.000 0.865 236 V CB 1.229 32.981 31.823 -0.118 0.000 1.043 236 V HN 0.015 nan 8.190 nan 0.000 0.474 237 L N 4.683 125.854 121.223 -0.086 0.000 2.361 237 L HA 0.326 4.667 4.340 0.000 0.000 0.278 237 L C 0.540 177.182 176.870 -0.379 0.000 1.113 237 L CA 0.406 55.173 54.840 -0.120 0.000 0.849 237 L CB 0.972 43.067 42.059 0.059 0.000 1.155 237 L HN 0.576 nan 8.230 nan 0.000 0.452 238 T N 2.789 117.164 114.554 -0.298 0.000 2.779 238 T HA 0.650 5.000 4.350 0.000 0.000 0.280 238 T C 0.163 174.697 174.700 -0.276 0.000 0.987 238 T CA -0.545 61.341 62.100 -0.357 0.000 0.966 238 T CB 1.595 70.346 68.868 -0.195 0.000 0.933 238 T HN 0.761 nan 8.240 nan 0.000 0.442 239 G N 1.304 109.905 108.800 -0.331 0.000 2.660 239 G HA2 0.613 4.573 3.960 0.000 0.000 0.294 239 G HA3 0.613 4.573 3.960 0.000 0.000 0.294 239 G C -1.338 173.556 174.900 -0.011 0.000 1.369 239 G CA -0.560 44.489 45.100 -0.084 0.000 0.912 239 G HN 0.659 nan 8.290 nan 0.000 0.479 240 V N 1.695 121.623 119.914 0.024 0.000 2.427 240 V HA 0.574 4.694 4.120 0.000 0.000 0.286 240 V C -0.584 175.539 176.094 0.048 0.000 1.034 240 V CA -0.872 61.444 62.300 0.027 0.000 0.893 240 V CB 1.076 32.904 31.823 0.010 0.000 0.982 240 V HN 0.933 nan 8.190 nan 0.000 0.452 241 N N 1.743 120.468 118.700 0.042 0.000 2.331 241 N HA 0.737 5.477 4.740 0.000 0.000 0.280 241 N C -0.976 174.539 175.510 0.008 0.000 1.155 241 N CA -0.736 52.333 53.050 0.032 0.000 0.822 241 N CB 2.266 40.777 38.487 0.039 0.000 1.619 241 N HN 0.634 nan 8.380 nan 0.000 0.476 242 T N -1.982 112.575 114.554 0.004 0.000 2.971 242 T HA 0.755 5.105 4.350 0.000 0.000 0.304 242 T C -0.931 173.765 174.700 -0.007 0.000 1.038 242 T CA -0.724 61.368 62.100 -0.014 0.000 1.007 242 T CB 1.097 69.954 68.868 -0.019 0.000 1.055 242 T HN 0.708 nan 8.240 nan 0.000 0.451 255 T N -1.758 112.706 114.554 -0.150 0.000 3.010 255 T HA 0.131 4.481 4.350 0.000 0.000 0.252 255 T C 1.698 176.227 174.700 -0.286 0.000 1.047 255 T CA 1.843 63.835 62.100 -0.180 0.000 1.140 255 T CB -0.024 68.757 68.868 -0.146 0.000 0.885 255 T HN 0.194 nan 8.240 nan 0.000 0.464 256 G N 0.610 109.100 108.800 -0.517 0.000 2.639 256 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 256 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 256 G C 1.662 176.404 174.900 -0.263 0.000 1.267 256 G CA 1.716 46.472 45.100 -0.573 0.000 0.801 256 G HN 0.513 nan 8.290 nan 0.000 0.592 257 T N 0.485 114.926 114.554 -0.187 0.000 2.946 257 T HA 0.037 4.387 4.350 0.000 0.000 0.271 257 T C 2.269 176.749 174.700 -0.366 0.000 1.104 257 T CA 1.952 63.963 62.100 -0.149 0.000 1.114 257 T CB -0.578 68.303 68.868 0.022 0.000 0.867 257 T HN 0.323 nan 8.240 nan 0.000 0.513 258 G N -0.292 108.241 108.800 -0.446 0.000 2.403 258 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 258 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 258 G C 1.920 176.483 174.900 -0.562 0.000 1.154 258 G CA 0.811 45.429 45.100 -0.803 0.000 0.784 258 G HN 0.617 nan 8.290 nan 0.000 0.538 259 C N 1.050 120.144 119.300 -0.343 0.000 2.413 259 C HA -0.064 4.396 4.460 0.000 0.000 0.278 259 C C 3.323 178.076 174.990 -0.395 0.000 1.224 259 C CA 1.404 60.226 59.018 -0.327 0.000 1.732 259 C CB -0.985 26.698 27.740 -0.095 0.000 2.050 259 C HN 0.422 nan 8.230 nan 0.000 0.463 260 S N 1.087 116.613 115.700 -0.290 0.000 2.423 260 S HA -0.189 4.281 4.470 0.000 0.000 0.238 260 S C 2.008 176.428 174.600 -0.299 0.000 1.028 260 S CA 1.479 59.528 58.200 -0.252 0.000 1.000 260 S CB -0.466 62.616 63.200 -0.197 0.000 0.797 260 S HN 0.745 nan 8.310 nan 0.000 0.487 261 A N 1.578 124.160 122.820 -0.396 0.000 1.872 261 A HA 0.102 4.422 4.320 0.000 0.000 0.214 261 A C 1.436 178.844 177.584 -0.294 0.000 1.187 261 A CA 0.701 52.520 52.037 -0.364 0.000 0.614 261 A CB -0.356 18.312 19.000 -0.554 0.000 0.826 261 A HN 0.364 nan 8.150 nan 0.000 0.442 265 V N 1.172 121.089 119.914 0.006 0.000 2.302 265 V HA -0.084 4.036 4.120 0.000 0.000 0.243 265 V C 2.406 178.524 176.094 0.040 0.000 1.036 265 V CA 1.927 64.248 62.300 0.034 0.000 1.020 265 V CB -0.785 31.043 31.823 0.008 0.000 0.657 265 V HN 0.532 nan 8.190 nan 0.000 0.453 266 L N -0.033 121.196 121.223 0.010 0.000 2.189 266 L HA -0.258 4.082 4.340 0.000 0.000 0.214 266 L C 2.557 179.460 176.870 0.055 0.000 1.097 266 L CA 1.776 56.633 54.840 0.028 0.000 0.764 266 L CB -0.656 41.414 42.059 0.019 0.000 0.900 266 L HN 0.525 nan 8.230 nan 0.000 0.436 267 H N -0.343 118.721 119.070 -0.010 0.000 2.525 267 H HA 0.080 4.636 4.556 0.000 0.000 0.275 267 H C 1.836 177.174 175.328 0.017 0.000 0.984 267 H CA 0.984 57.035 56.048 0.005 0.000 1.264 267 H CB 0.535 30.298 29.762 0.002 0.000 1.432 267 H HN 0.287 nan 8.280 nan 0.000 0.549 268 A N 0.430 123.319 122.820 0.114 0.000 2.251 268 A HA 0.098 4.418 4.320 0.000 0.000 0.209 268 A C 1.644 179.237 177.584 0.014 0.000 1.187 268 A CA 0.136 52.222 52.037 0.080 0.000 0.823 268 A CB 0.009 19.077 19.000 0.114 0.000 0.846 268 A HN 0.291 nan 8.150 nan 0.000 0.486 269 K N -1.845 118.547 120.400 -0.013 0.000 2.477 269 K HA 0.299 4.619 4.320 0.000 0.000 0.208 269 K C 0.915 177.492 176.600 -0.038 0.000 1.117 269 K CA 0.409 56.688 56.287 -0.014 0.000 1.039 269 K CB 0.735 33.240 32.500 0.008 0.000 0.937 269 K HN 0.495 nan 8.250 nan 0.000 0.570 270 G N 1.746 110.494 108.800 -0.087 0.000 2.179 270 G HA2 -0.313 3.648 3.960 0.000 0.000 0.260 270 G HA3 -0.313 3.648 3.960 0.000 0.000 0.260 270 G C 0.081 174.949 174.900 -0.053 0.000 0.977 270 G CA 0.294 45.340 45.100 -0.091 0.000 0.641 270 G HN 0.324 nan 8.290 nan 0.000 0.533 274 A N 0.043 122.952 122.820 0.148 0.000 2.583 274 A HA 0.374 4.694 4.320 0.000 0.000 0.231 274 A C 1.256 178.879 177.584 0.065 0.000 1.065 274 A CA 1.910 54.005 52.037 0.097 0.000 0.760 274 A CB -0.712 18.336 19.000 0.081 0.000 1.001 274 A HN 1.432 nan 8.150 nan 0.000 0.509 275 G N 0.450 109.279 108.800 0.049 0.000 2.184 275 G HA2 -0.223 3.737 3.960 0.000 0.000 0.264 275 G HA3 -0.223 3.737 3.960 0.000 0.000 0.264 275 G C 0.030 174.952 174.900 0.038 0.000 0.975 275 G CA 0.717 45.839 45.100 0.037 0.000 0.642 275 G HN 0.931 nan 8.290 nan 0.000 0.536 276 E N 0.405 120.638 120.200 0.054 0.000 2.216 276 E HA 0.473 4.823 4.350 0.000 0.000 0.279 276 E C 0.484 177.123 176.600 0.065 0.000 0.997 276 E CA -0.794 55.639 56.400 0.054 0.000 0.817 276 E CB 0.961 30.703 29.700 0.070 0.000 1.096 276 E HN 0.401 nan 8.360 nan 0.000 0.393 277 R N 1.774 122.297 120.500 0.038 0.000 2.459 277 R HA 0.394 4.734 4.340 0.000 0.000 0.281 277 R C -0.672 175.675 176.300 0.078 0.000 1.050 277 R CA -0.413 55.705 56.100 0.030 0.000 1.055 277 R CB 0.769 31.033 30.300 -0.060 0.000 1.045 277 R HN 0.397 nan 8.270 nan 0.000 0.495 278 F N 3.201 123.129 119.950 -0.037 0.000 2.536 278 F HA 0.455 4.982 4.527 0.000 0.000 0.322 278 F C -0.995 174.802 175.800 -0.005 0.000 1.144 278 F CA -0.867 57.122 58.000 -0.018 0.000 0.924 278 F CB 1.006 40.007 39.000 0.001 0.000 1.181 278 F HN 0.332 nan 8.300 nan 0.000 0.438 279 I N 5.814 126.051 120.570 -0.556 0.000 2.330 279 I HA 0.404 4.574 4.170 0.000 0.000 0.289 279 I C 0.650 176.531 176.117 -0.393 0.000 1.001 279 I CA -0.701 60.442 61.300 -0.262 0.000 1.193 279 I CB 1.271 39.160 38.000 -0.186 0.000 1.345 279 I HN 0.771 nan 8.210 nan 0.000 0.461 280 G N 5.194 114.009 108.800 0.025 0.000 2.420 280 G HA2 0.198 4.158 3.960 0.000 0.000 0.284 280 G HA3 0.198 4.158 3.960 0.000 0.000 0.284 280 G C -0.280 174.664 174.900 0.074 0.000 1.177 280 G CA -0.574 44.601 45.100 0.126 0.000 0.841 280 G HN 0.652 nan 8.290 nan 0.000 0.527 281 K N 0.963 121.388 120.400 0.041 0.000 2.550 281 K HA -0.048 4.272 4.320 0.000 0.000 0.280 281 K C 0.202 176.831 176.600 0.048 0.000 0.987 281 K CA 0.203 56.505 56.287 0.024 0.000 1.048 281 K CB 0.104 32.612 32.500 0.014 0.000 0.879 281 K HN 0.315 nan 8.250 nan 0.000 0.491 282 S N 3.688 119.409 115.700 0.034 0.000 3.065 282 S HA 0.050 4.520 4.470 0.000 0.000 0.311 282 S C 0.207 174.818 174.600 0.018 0.000 1.204 282 S CA -0.693 57.531 58.200 0.039 0.000 1.040 282 S CB 0.391 63.601 63.200 0.017 0.000 1.436 282 S HN 0.474 nan 8.310 nan 0.000 0.532 287 E N 1.356 121.539 120.200 -0.027 0.000 2.415 287 E HA 0.247 4.597 4.350 0.000 0.000 0.260 287 E C -0.849 175.742 176.600 -0.016 0.000 1.016 287 E CA -0.556 55.862 56.400 0.030 0.000 0.924 287 E CB 0.374 30.112 29.700 0.064 0.000 0.961 287 E HN 0.462 nan 8.360 nan 0.000 0.459 288 F N 3.514 123.459 119.950 -0.008 0.000 2.502 288 F HA 0.088 4.615 4.527 0.000 0.000 0.371 288 F C 0.765 176.651 175.800 0.143 0.000 1.083 288 F CA 0.205 58.211 58.000 0.010 0.000 1.174 288 F CB 0.350 39.366 39.000 0.027 0.000 1.096 288 F HN 0.505 nan 8.300 nan 0.000 0.545 289 H N 3.007 122.087 119.070 0.018 0.000 2.505 289 H HA 0.534 5.090 4.556 0.000 0.000 0.351 289 H C -0.572 174.836 175.328 0.133 0.000 1.151 289 H CA -0.830 55.250 56.048 0.052 0.000 1.339 289 H CB 1.250 30.995 29.762 -0.028 0.000 1.483 289 H HN 0.531 nan 8.280 nan 0.000 0.558 290 C N 1.204 120.664 119.300 0.266 0.000 3.239 290 C HA 0.512 4.972 4.460 0.000 0.000 0.317 290 C C -0.680 174.400 174.990 0.150 0.000 1.310 290 C CA -0.803 58.342 59.018 0.213 0.000 1.371 290 C CB 2.352 30.247 27.740 0.258 0.000 1.714 290 C HN 0.886 nan 8.230 nan 0.000 0.473 291 R N 1.084 121.645 120.500 0.102 0.000 2.643 291 R HA 0.592 4.932 4.340 0.000 0.000 0.269 291 R C -2.012 174.317 176.300 0.048 0.000 1.037 291 R CA -0.670 55.474 56.100 0.073 0.000 0.894 291 R CB 1.287 31.617 30.300 0.049 0.000 1.238 291 R HN 0.822 nan 8.270 nan 0.000 0.459 292 L N 4.419 125.668 121.223 0.043 0.000 2.352 292 L HA 0.177 4.518 4.340 0.000 0.000 0.272 292 L C 0.430 177.310 176.870 0.016 0.000 1.109 292 L CA -0.054 54.795 54.840 0.015 0.000 0.952 292 L CB 0.628 42.698 42.059 0.019 0.000 1.314 292 L HN 0.835 nan 8.230 nan 0.000 0.427 293 D N 2.828 123.236 120.400 0.013 0.000 2.120 293 D HA -0.150 4.491 4.640 0.000 0.000 0.191 293 D C 0.280 176.586 176.300 0.010 0.000 0.994 293 D CA 1.915 55.924 54.000 0.016 0.000 0.838 293 D CB 0.432 41.243 40.800 0.018 0.000 0.976 293 D HN 0.439 nan 8.370 nan 0.000 0.447 294 K N -1.603 118.795 120.400 -0.002 0.000 2.399 294 K HA 0.578 4.898 4.320 0.000 0.000 0.260 294 K C -1.529 175.049 176.600 -0.036 0.000 1.049 294 K CA -0.998 55.285 56.287 -0.005 0.000 0.890 294 K CB 2.901 35.404 32.500 0.003 0.000 1.430 294 K HN -0.264 nan 8.250 nan 0.000 0.459 295 V N 3.048 122.947 119.914 -0.026 0.000 2.378 295 V HA 0.416 4.536 4.120 0.000 0.000 0.288 295 V C -0.539 175.544 176.094 -0.018 0.000 1.016 295 V CA -0.727 61.542 62.300 -0.051 0.000 0.840 295 V CB 0.801 32.621 31.823 -0.004 0.000 0.994 295 V HN 0.548 nan 8.190 nan 0.000 0.431 296 L N 2.647 123.858 121.223 -0.021 0.000 2.279 296 L HA 0.890 5.230 4.340 0.000 0.000 0.262 296 L C -0.212 176.655 176.870 -0.006 0.000 1.019 296 L CA -0.955 53.882 54.840 -0.005 0.000 0.823 296 L CB 1.907 43.968 42.059 0.002 0.000 1.358 296 L HN 0.658 nan 8.230 nan 0.000 0.432 297 E N 0.976 121.169 120.200 -0.011 0.000 2.204 297 E HA 0.676 5.026 4.350 0.000 0.000 0.276 297 E C -1.290 175.282 176.600 -0.046 0.000 0.974 297 E CA -0.845 55.538 56.400 -0.028 0.000 0.815 297 E CB 2.633 32.316 29.700 -0.028 0.000 1.119 297 E HN 0.536 nan 8.360 nan 0.000 0.393 298 L N 1.639 122.807 121.223 -0.091 0.000 2.562 298 L HA 0.470 4.810 4.340 0.000 0.000 0.266 298 L C 0.448 177.180 176.870 -0.231 0.000 0.949 298 L CA 0.543 55.299 54.840 -0.139 0.000 0.879 298 L CB 1.866 43.844 42.059 -0.135 0.000 1.278 298 L HN 0.837 nan 8.230 nan 0.000 0.404 299 G N 2.826 111.512 108.800 -0.189 0.000 2.187 299 G HA2 -0.012 3.948 3.960 0.000 0.000 0.261 299 G HA3 -0.012 3.948 3.960 0.000 0.000 0.261 299 G C 1.068 175.865 174.900 -0.172 0.000 1.000 299 G CA 0.967 45.944 45.100 -0.205 0.000 0.718 299 G HN 2.121 nan 8.290 nan 0.000 0.519 300 G N -1.985 106.735 108.800 -0.133 0.000 2.254 300 G HA2 -0.131 3.829 3.960 0.000 0.000 0.225 300 G HA3 -0.131 3.829 3.960 0.000 0.000 0.225 300 G C 0.304 175.145 174.900 -0.097 0.000 1.003 300 G CA 0.980 46.020 45.100 -0.101 0.000 0.622 300 G HN 1.081 nan 8.290 nan 0.000 0.507 301 K N 1.623 121.941 120.400 -0.136 0.000 2.185 301 K HA 0.674 4.994 4.320 0.000 0.000 0.240 301 K C -2.164 174.389 176.600 -0.079 0.000 0.983 301 K CA -2.005 54.218 56.287 -0.107 0.000 0.873 301 K CB 1.695 34.110 32.500 -0.143 0.000 1.118 301 K HN 0.115 nan 8.250 nan 0.000 0.441 302 P HA 0.301 nan 4.420 nan 0.000 0.272 302 P C -1.200 176.121 177.300 0.036 0.000 1.240 302 P CA -0.362 62.749 63.100 0.019 0.000 0.791 302 P CB 1.073 32.814 31.700 0.069 0.000 0.978 303 A N 0.632 123.468 122.820 0.026 0.000 2.566 303 A HA 0.698 5.018 4.320 0.000 0.000 0.290 303 A C -0.821 176.721 177.584 -0.069 0.000 1.071 303 A CA -0.716 51.349 52.037 0.046 0.000 0.658 303 A CB 0.671 19.735 19.000 0.107 0.000 1.285 303 A HN 0.588 nan 8.150 nan 0.000 0.427 304 I N -2.098 118.426 120.570 -0.076 0.000 2.957 304 I HA 0.856 5.026 4.170 0.000 0.000 0.310 304 I C -0.090 175.997 176.117 -0.051 0.000 1.063 304 I CA -0.683 60.528 61.300 -0.149 0.000 1.033 304 I CB 2.382 40.246 38.000 -0.226 0.000 1.230 304 I HN 0.482 nan 8.210 nan 0.000 0.447 305 S N 4.036 119.707 115.700 -0.048 0.000 2.475 305 S HA 0.542 5.012 4.470 0.000 0.000 0.249 305 S C -2.441 172.154 174.600 -0.009 0.000 1.298 305 S CA -1.492 56.703 58.200 -0.009 0.000 1.125 305 S CB -0.163 63.038 63.200 0.002 0.000 1.054 305 S HN 0.455 nan 8.310 nan 0.000 0.484 306 P HA 0.148 nan 4.420 nan 0.000 0.267 306 P C -0.767 176.543 177.300 0.018 0.000 1.200 306 P CA -0.120 62.974 63.100 -0.011 0.000 0.772 306 P CB 0.355 32.035 31.700 -0.033 0.000 0.855 307 I N 4.445 125.034 120.570 0.033 0.000 2.521 307 I HA 0.227 4.397 4.170 0.000 0.000 0.277 307 I C -0.080 176.079 176.117 0.070 0.000 1.054 307 I CA -0.628 60.701 61.300 0.047 0.000 1.117 307 I CB 0.670 38.696 38.000 0.043 0.000 1.217 307 I HN 0.173 nan 8.210 nan 0.000 0.469 308 I N 2.963 123.583 120.570 0.083 0.000 2.581 308 I HA 0.432 4.602 4.170 0.000 0.000 0.288 308 I C 0.642 176.810 176.117 0.085 0.000 1.047 308 I CA -0.153 61.226 61.300 0.131 0.000 1.374 308 I CB 1.388 39.496 38.000 0.180 0.000 1.423 308 I HN 0.427 nan 8.210 nan 0.000 0.549 309 S N 2.092 117.825 115.700 0.054 0.000 2.540 309 S HA 0.894 5.364 4.470 0.000 0.000 0.275 309 S C -0.553 173.868 174.600 -0.298 0.000 1.123 309 S CA -0.223 57.938 58.200 -0.067 0.000 0.907 309 S CB 1.881 65.077 63.200 -0.007 0.000 1.081 309 S HN 1.204 nan 8.310 nan 0.000 0.476 310 G N 2.870 111.450 108.800 -0.368 0.000 2.489 310 G HA2 0.462 4.422 3.960 0.000 0.000 0.291 310 G HA3 0.462 4.422 3.960 0.000 0.000 0.291 310 G C -2.125 172.519 174.900 -0.426 0.000 1.487 310 G CA -0.910 43.832 45.100 -0.597 0.000 0.795 310 G HN 0.712 nan 8.290 nan 0.000 0.513 311 R N -0.262 119.969 120.500 -0.449 0.000 2.460 311 R HA 0.799 5.139 4.340 0.000 0.000 0.303 311 R C -0.381 175.461 176.300 -0.762 0.000 0.968 311 R CA -0.580 55.149 56.100 -0.619 0.000 0.889 311 R CB 2.099 32.019 30.300 -0.632 0.000 1.123 311 R HN 0.823 nan 8.270 nan 0.000 0.455 312 A N 2.833 125.097 122.820 -0.926 0.000 2.454 312 A HA 0.759 5.079 4.320 0.000 0.000 0.302 312 A C -1.479 175.791 177.584 -0.524 0.000 1.079 312 A CA -0.751 51.022 52.037 -0.440 0.000 0.731 312 A CB 1.671 20.596 19.000 -0.125 0.000 1.299 312 A HN 0.696 nan 8.150 nan 0.000 0.413 313 W N 0.420 121.802 121.300 0.136 0.000 2.992 313 W HA 0.574 5.235 4.660 0.000 0.000 0.342 313 W C -1.141 175.451 176.519 0.122 0.000 1.176 313 W CA -0.747 56.681 57.345 0.139 0.000 1.118 313 W CB 1.984 31.569 29.460 0.209 0.000 1.457 313 W HN 0.503 nan 8.180 nan 0.000 0.573 314 V N 1.095 121.171 119.914 0.271 0.000 2.427 314 V HA 0.135 4.255 4.120 0.000 0.000 0.286 314 V C 1.035 177.173 176.094 0.073 0.000 1.034 314 V CA -0.003 62.377 62.300 0.132 0.000 0.893 314 V CB 1.614 33.484 31.823 0.079 0.000 0.982 314 V HN 0.743 nan 8.190 nan 0.000 0.452 315 T N 0.432 114.984 114.554 -0.003 0.000 3.065 315 T HA 0.512 4.862 4.350 0.000 0.000 0.252 315 T C 0.752 175.437 174.700 -0.025 0.000 1.099 315 T CA 0.518 62.579 62.100 -0.065 0.000 1.063 315 T CB 0.343 69.132 68.868 -0.131 0.000 0.948 315 T HN 1.439 nan 8.240 nan 0.000 0.506 316 G N 0.844 109.646 108.800 0.003 0.000 2.325 316 G HA2 0.360 4.321 3.960 0.000 0.000 0.285 316 G HA3 0.360 4.321 3.960 0.000 0.000 0.285 316 G C -0.850 174.063 174.900 0.021 0.000 1.303 316 G CA -0.409 44.697 45.100 0.011 0.000 0.970 316 G HN 0.884 nan 8.290 nan 0.000 0.490 317 T N -2.177 112.393 114.554 0.026 0.000 2.907 317 T HA 0.922 5.272 4.350 0.000 0.000 0.292 317 T C -0.075 174.647 174.700 0.038 0.000 1.043 317 T CA 0.315 62.439 62.100 0.040 0.000 1.003 317 T CB 1.717 70.615 68.868 0.051 0.000 1.084 317 T HN 2.315 nan 8.240 nan 0.000 0.483 318 S N 1.228 116.957 115.700 0.047 0.000 2.550 318 S HA 0.571 5.042 4.470 0.000 0.000 0.270 318 S C -1.756 172.857 174.600 0.023 0.000 1.145 318 S CA -1.035 57.183 58.200 0.030 0.000 0.852 318 S CB 2.004 65.210 63.200 0.010 0.000 1.119 318 S HN 0.959 nan 8.310 nan 0.000 0.465 319 Q N 3.215 123.007 119.800 -0.014 0.000 2.401 319 Q HA 0.441 4.781 4.340 0.000 0.000 0.260 319 Q C -0.724 175.244 176.000 -0.052 0.000 1.034 319 Q CA -0.873 54.868 55.803 -0.103 0.000 0.737 319 Q CB 0.779 29.423 28.738 -0.156 0.000 1.227 319 Q HN 0.561 nan 8.270 nan 0.000 0.488 323 D N 5.869 126.314 120.400 0.075 0.000 2.424 323 D HA 0.265 4.905 4.640 0.000 0.000 0.244 323 D C -1.804 174.511 176.300 0.025 0.000 1.134 323 D CA -1.401 52.625 54.000 0.043 0.000 0.881 323 D CB 2.078 42.906 40.800 0.046 0.000 1.191 323 D HN 0.389 nan 8.370 nan 0.000 0.445 324 P HA -0.110 nan 4.420 nan 0.000 0.218 324 P C 1.067 178.361 177.300 -0.010 0.000 1.149 324 P CA 1.153 64.247 63.100 -0.009 0.000 0.817 324 P CB 0.111 31.804 31.700 -0.012 0.000 0.785 325 S N -2.144 113.555 115.700 -0.002 0.000 2.603 325 S HA -0.021 4.449 4.470 0.000 0.000 0.220 325 S C 0.776 175.371 174.600 -0.007 0.000 0.967 325 S CA -0.247 57.948 58.200 -0.009 0.000 0.920 325 S CB -1.000 62.198 63.200 -0.004 0.000 0.773 325 S HN 0.033 nan 8.310 nan 0.000 0.529 326 D N 3.511 123.918 120.400 0.013 0.000 2.371 326 D HA 0.124 4.764 4.640 0.000 0.000 0.256 326 D C -1.242 175.046 176.300 -0.020 0.000 1.193 326 D CA -1.443 52.581 54.000 0.040 0.000 0.881 326 D CB 1.585 42.445 40.800 0.100 0.000 1.143 326 D HN 0.169 nan 8.370 nan 0.000 0.473 327 P HA -0.058 nan 4.420 nan 0.000 0.230 327 P C -0.056 176.951 177.300 -0.488 0.000 1.158 327 P CA 0.457 63.337 63.100 -0.366 0.000 0.769 327 P CB -0.005 31.354 31.700 -0.570 0.000 0.807 328 F N 1.721 121.706 119.950 0.058 0.000 2.389 328 F HA 0.329 4.856 4.527 0.000 0.000 0.327 328 F C -1.166 174.664 175.800 0.051 0.000 1.204 328 F CA -2.432 55.623 58.000 0.092 0.000 1.209 328 F CB 0.857 39.959 39.000 0.171 0.000 1.460 328 F HN -0.113 nan 8.300 nan 0.000 0.537 329 P HA -0.164 nan 4.420 nan 0.000 0.223 329 P C 0.733 177.957 177.300 -0.127 0.000 1.151 329 P CA 1.678 64.716 63.100 -0.104 0.000 0.787 329 P CB 0.286 31.779 31.700 -0.345 0.000 0.788 330 H N -1.236 117.964 119.070 0.215 0.000 2.755 330 H HA 0.330 4.886 4.556 0.000 0.000 0.273 330 H C 1.122 176.532 175.328 0.136 0.000 1.055 330 H CA 0.641 56.798 56.048 0.181 0.000 1.191 330 H CB 0.390 30.224 29.762 0.120 0.000 1.536 330 H HN 0.174 nan 8.280 nan 0.000 0.529 331 G N 1.545 110.499 108.800 0.256 0.000 2.750 331 G HA2 -0.246 3.714 3.960 0.000 0.000 0.686 331 G HA3 -0.246 3.714 3.960 0.000 0.000 0.686 331 G C -0.248 174.716 174.900 0.106 0.000 1.395 331 G CA -0.168 44.990 45.100 0.096 0.000 0.918 331 G HN 0.492 nan 8.290 nan 0.000 0.594 332 Y N 0.000 120.262 120.300 -0.063 0.000 2.660 332 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 332 Y CA 0.000 58.070 58.100 -0.051 0.000 1.940 332 Y CB 0.000 38.305 38.460 -0.259 0.000 1.050 332 Y HN 0.000 nan 8.280 nan 0.000 0.758