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 2v3g_1_A DATA FIRST_RESID 8 DATA SEQUENCE GLKIGAWVGT QPSESAIKSF QELQGRKLDI VHQFINWSTD FSWVRPYADA DATA SEQUENCE VYNNGSILMI TWEPWEYNTV DIKNGKADAY ITRMAQDMKA YGKEIWLRPL DATA SEQUENCE HEANGDWYPW AIGYSSRVNT NETYIAAFRH IVDIFRANGA TNVKWVFNVN DATA SEQUENCE CDNVGNGTSY LGHYPGDNYV DYTSIDGYNW GTTQSWGSQW QSFDQVFSRA DATA SEQUENCE YQALASINKP IIIAEFASAE IGGNKARWIT EAYNSIRTSY NKVIAAVWFH DATA SEQUENCE ENKETDWRIN SSPEALAAYR EAI 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 8 G C 0.000 174.936 174.900 0.059 0.000 0.946 8 G CA 0.000 45.126 45.100 0.043 0.000 0.502 9 L N 0.840 122.099 121.223 0.059 0.000 2.513 9 L HA 0.387 4.726 4.340 -0.002 0.000 0.272 9 L C 0.607 177.531 176.870 0.090 0.000 1.187 9 L CA 0.126 55.014 54.840 0.080 0.000 0.895 9 L CB 0.034 42.145 42.059 0.086 0.000 1.147 9 L HN 0.452 nan 8.230 nan 0.000 0.483 10 K N 6.256 126.721 120.400 0.108 0.000 2.249 10 K HA 0.402 4.721 4.320 -0.002 0.000 0.280 10 K C -0.756 175.925 176.600 0.135 0.000 1.033 10 K CA -0.541 55.806 56.287 0.100 0.000 0.946 10 K CB 0.988 33.549 32.500 0.102 0.000 1.005 10 K HN 0.453 nan 8.250 nan 0.000 0.469 11 I N 2.498 123.144 120.570 0.128 0.000 2.354 11 I HA 0.347 4.516 4.170 -0.002 0.000 0.292 11 I C 0.657 176.889 176.117 0.191 0.000 0.989 11 I CA -0.190 61.232 61.300 0.202 0.000 1.188 11 I CB 0.892 38.987 38.000 0.159 0.000 1.342 11 I HN 0.748 nan 8.210 nan 0.000 0.457 12 G N 3.954 112.914 108.800 0.266 0.000 2.730 12 G HA2 0.885 4.844 3.960 -0.002 0.000 0.289 12 G HA3 0.885 4.844 3.960 -0.002 0.000 0.289 12 G C -1.684 173.383 174.900 0.279 0.000 1.341 12 G CA -0.667 44.556 45.100 0.205 0.000 0.932 12 G HN 0.796 nan 8.290 nan 0.000 0.481 13 A N -0.457 122.454 122.820 0.152 0.000 2.589 13 A HA 0.611 4.930 4.320 -0.002 0.000 0.296 13 A C -1.474 176.200 177.584 0.151 0.000 1.062 13 A CA -0.601 51.501 52.037 0.108 0.000 0.686 13 A CB 1.104 19.858 19.000 -0.410 0.000 1.282 13 A HN 1.163 nan 8.150 nan 0.000 0.404 14 W N 4.094 125.454 121.300 0.099 0.000 2.345 14 W HA 0.430 5.088 4.660 -0.002 0.000 0.308 14 W C 0.125 176.541 176.519 -0.173 0.000 1.273 14 W CA 0.080 57.412 57.345 -0.022 0.000 1.243 14 W CB 1.579 31.049 29.460 0.017 0.000 1.260 14 W HN 0.859 nan 8.180 nan 0.000 0.509 15 V N 4.058 123.482 119.914 -0.817 0.000 3.633 15 V HA 0.316 4.435 4.120 -0.002 0.000 0.283 15 V C 1.086 176.720 176.094 -0.766 0.000 1.305 15 V CA 1.084 62.916 62.300 -0.780 0.000 1.153 15 V CB -0.262 31.190 31.823 -0.618 0.000 0.950 15 V HN 1.164 nan 8.190 nan 0.000 0.432 16 G N -0.536 107.249 108.800 -1.692 0.000 2.195 16 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.246 16 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.246 16 G C 0.276 174.743 174.900 -0.723 0.000 0.984 16 G CA 0.558 45.031 45.100 -1.044 0.000 0.633 16 G HN 1.234 nan 8.290 nan 0.000 0.525 17 T N -0.669 113.336 114.554 -0.916 0.000 2.792 17 T HA 0.539 4.888 4.350 -0.002 0.000 0.303 17 T C -0.969 173.513 174.700 -0.363 0.000 1.310 17 T CA -0.228 61.651 62.100 -0.368 0.000 1.007 17 T CB 1.532 70.308 68.868 -0.153 0.000 1.335 17 T HN 0.164 nan 8.240 nan 0.000 0.504 18 Q N 2.357 122.119 119.800 -0.063 0.000 2.364 18 Q HA 0.255 4.594 4.340 -0.002 0.000 0.267 18 Q C -2.126 173.790 176.000 -0.140 0.000 0.999 18 Q CA -1.707 54.014 55.803 -0.136 0.000 0.886 18 Q CB 0.799 29.313 28.738 -0.372 0.000 1.243 18 Q HN 0.443 nan 8.270 nan 0.000 0.415 19 P HA 0.014 nan 4.420 nan 0.000 0.231 19 P C -0.255 177.164 177.300 0.197 0.000 1.811 19 P CA -0.070 63.032 63.100 0.004 0.000 1.051 19 P CB -0.135 31.559 31.700 -0.010 0.000 1.951 20 S N 0.654 116.486 115.700 0.221 0.000 2.587 20 S HA -0.011 4.458 4.470 -0.002 0.000 0.260 20 S C 1.466 176.092 174.600 0.045 0.000 1.353 20 S CA -0.300 57.982 58.200 0.137 0.000 0.995 20 S CB 0.999 64.248 63.200 0.082 0.000 0.912 20 S HN 0.408 nan 8.310 nan 0.000 0.568 21 E N 0.978 121.178 120.200 0.001 0.000 2.070 21 E HA -0.244 4.105 4.350 -0.002 0.000 0.197 21 E C 2.070 178.670 176.600 -0.001 0.000 1.004 21 E CA 1.866 58.262 56.400 -0.007 0.000 0.805 21 E CB -0.454 29.233 29.700 -0.022 0.000 0.744 21 E HN 0.866 nan 8.360 nan 0.000 0.451 22 S N 0.412 116.111 115.700 -0.001 0.000 2.368 22 S HA -0.095 4.374 4.470 -0.002 0.000 0.225 22 S C 2.228 176.833 174.600 0.008 0.000 1.030 22 S CA 1.042 59.242 58.200 0.001 0.000 0.999 22 S CB -0.371 62.829 63.200 -0.000 0.000 0.844 22 S HN 0.415 nan 8.310 nan 0.000 0.459 23 A N 1.818 124.644 122.820 0.010 0.000 1.930 23 A HA 0.145 4.464 4.320 -0.002 0.000 0.217 23 A C 2.219 179.812 177.584 0.016 0.000 1.175 23 A CA 1.295 53.334 52.037 0.003 0.000 0.627 23 A CB -0.768 18.217 19.000 -0.025 0.000 0.815 23 A HN 0.574 nan 8.150 nan 0.000 0.443 24 I N -0.508 120.068 120.570 0.011 0.000 2.163 24 I HA -0.258 3.911 4.170 -0.002 0.000 0.240 24 I C 2.465 178.612 176.117 0.049 0.000 1.081 24 I CA 1.551 62.864 61.300 0.022 0.000 1.353 24 I CB -0.275 37.725 38.000 -0.001 0.000 1.054 24 I HN 0.255 nan 8.210 nan 0.000 0.407 25 K N 0.650 121.062 120.400 0.022 0.000 2.057 25 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 25 K C 2.328 178.932 176.600 0.007 0.000 1.049 25 K CA 1.888 58.181 56.287 0.010 0.000 0.931 25 K CB -0.262 32.237 32.500 -0.002 0.000 0.714 25 K HN 0.412 nan 8.250 nan 0.000 0.440 26 S N 0.639 116.348 115.700 0.014 0.000 2.383 26 S HA -0.158 4.311 4.470 -0.002 0.000 0.227 26 S C 1.920 176.509 174.600 -0.019 0.000 1.026 26 S CA 0.704 58.902 58.200 -0.004 0.000 0.981 26 S CB -0.497 62.706 63.200 0.005 0.000 0.818 26 S HN 0.293 nan 8.310 nan 0.000 0.472 27 F N 2.355 122.237 119.950 -0.113 0.000 2.186 27 F HA 0.061 4.587 4.527 -0.001 0.000 0.299 27 F C 2.646 178.373 175.800 -0.122 0.000 1.090 27 F CA 1.476 59.378 58.000 -0.163 0.000 1.307 27 F CB -0.409 38.478 39.000 -0.189 0.000 1.019 27 F HN 0.233 nan 8.300 nan 0.000 0.489 28 Q N -0.173 119.635 119.800 0.012 0.000 2.124 28 Q HA -0.187 4.152 4.340 -0.002 0.000 0.202 28 Q C 2.070 177.999 176.000 -0.118 0.000 0.977 28 Q CA 1.496 57.275 55.803 -0.041 0.000 0.850 28 Q CB -0.233 28.509 28.738 0.007 0.000 0.901 28 Q HN 0.414 nan 8.270 nan 0.000 0.429 29 E N 0.644 120.777 120.200 -0.112 0.000 2.072 29 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 29 E C 2.042 178.536 176.600 -0.178 0.000 0.985 29 E CA 0.660 56.991 56.400 -0.115 0.000 0.801 29 E CB -0.161 29.489 29.700 -0.083 0.000 0.750 29 E HN 0.211 nan 8.360 nan 0.000 0.452 30 L N 1.669 122.725 121.223 -0.278 0.000 1.994 30 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 30 L C 2.423 179.056 176.870 -0.394 0.000 1.071 30 L CA 2.135 56.755 54.840 -0.367 0.000 0.745 30 L CB -0.570 41.162 42.059 -0.545 0.000 0.892 30 L HN 0.122 nan 8.230 nan 0.000 0.431 31 Q N -1.116 118.373 119.800 -0.518 0.000 2.425 31 Q HA 0.187 4.526 4.340 -0.002 0.000 0.204 31 Q C 1.217 177.121 176.000 -0.161 0.000 0.933 31 Q CA 0.643 56.253 55.803 -0.321 0.000 0.939 31 Q CB -0.142 28.420 28.738 -0.294 0.000 1.044 31 Q HN 0.446 nan 8.270 nan 0.000 0.513 32 G N 1.131 109.838 108.800 -0.155 0.000 2.221 32 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.265 32 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.265 32 G C -0.260 174.592 174.900 -0.079 0.000 1.041 32 G CA 0.513 45.551 45.100 -0.102 0.000 0.807 32 G HN 0.479 nan 8.290 nan 0.000 0.502 33 R N -1.066 119.394 120.500 -0.066 0.000 2.687 33 R HA 0.432 4.771 4.340 -0.002 0.000 0.265 33 R C -0.104 176.190 176.300 -0.009 0.000 1.048 33 R CA -0.730 55.347 56.100 -0.039 0.000 0.884 33 R CB 0.849 31.123 30.300 -0.043 0.000 1.258 33 R HN 0.207 nan 8.270 nan 0.000 0.469 34 K N 2.517 122.915 120.400 -0.003 0.000 2.527 34 K HA 0.057 4.376 4.320 -0.002 0.000 0.278 34 K C -0.762 175.863 176.600 0.042 0.000 0.981 34 K CA 0.227 56.522 56.287 0.012 0.000 1.009 34 K CB 0.413 32.911 32.500 -0.002 0.000 0.895 34 K HN 0.430 nan 8.250 nan 0.000 0.493 35 L N 4.966 126.223 121.223 0.056 0.000 2.281 35 L HA 0.083 4.422 4.340 -0.002 0.000 0.285 35 L C 0.660 177.531 176.870 0.001 0.000 1.074 35 L CA -0.395 54.485 54.840 0.066 0.000 0.817 35 L CB 1.137 43.238 42.059 0.070 0.000 1.168 35 L HN 0.864 nan 8.230 nan 0.000 0.434 36 D N 3.598 123.998 120.400 -0.002 0.000 2.162 36 D HA 0.085 4.724 4.640 -0.002 0.000 0.203 36 D C 0.450 176.665 176.300 -0.141 0.000 0.967 36 D CA 1.392 55.358 54.000 -0.056 0.000 0.840 36 D CB 0.612 41.397 40.800 -0.025 0.000 0.972 36 D HN 0.312 nan 8.370 nan 0.000 0.482 37 I N 0.805 121.304 120.570 -0.118 0.000 2.533 37 I HA 0.180 4.349 4.170 -0.002 0.000 0.290 37 I C -0.846 175.212 176.117 -0.098 0.000 1.056 37 I CA -0.776 60.404 61.300 -0.199 0.000 1.057 37 I CB 3.105 40.981 38.000 -0.206 0.000 1.240 37 I HN -0.392 nan 8.210 nan 0.000 0.423 38 V N 5.128 124.970 119.914 -0.121 0.000 2.417 38 V HA 0.331 4.450 4.120 -0.002 0.000 0.291 38 V C -0.400 175.727 176.094 0.056 0.000 1.024 38 V CA -0.562 61.714 62.300 -0.039 0.000 0.861 38 V CB 1.496 33.272 31.823 -0.079 0.000 0.985 38 V HN 0.672 nan 8.190 nan 0.000 0.436 39 H N 4.339 123.427 119.070 0.030 0.000 2.459 39 H HA 0.599 5.154 4.556 -0.002 0.000 0.332 39 H C -0.600 174.836 175.328 0.179 0.000 1.094 39 H CA -0.485 55.600 56.048 0.061 0.000 1.224 39 H CB 1.548 31.383 29.762 0.121 0.000 1.449 39 H HN 0.712 nan 8.280 nan 0.000 0.484 40 Q N 4.332 124.220 119.800 0.145 0.000 2.423 40 Q HA 0.321 4.660 4.340 -0.002 0.000 0.278 40 Q C -1.754 174.105 176.000 -0.235 0.000 1.097 40 Q CA -0.889 54.972 55.803 0.098 0.000 0.809 40 Q CB 1.898 30.715 28.738 0.133 0.000 1.391 40 Q HN 0.535 nan 8.270 nan 0.000 0.428 41 F N 3.605 123.482 119.950 -0.122 0.000 2.458 41 F HA 0.561 5.087 4.527 -0.002 0.000 0.336 41 F C 0.122 175.971 175.800 0.082 0.000 1.114 41 F CA -0.734 57.216 58.000 -0.084 0.000 0.987 41 F CB 1.333 40.174 39.000 -0.264 0.000 1.130 41 F HN 0.451 nan 8.300 nan 0.000 0.458 42 I N 0.275 121.046 120.570 0.335 0.000 3.074 42 I HA 0.674 4.843 4.170 -0.002 0.000 0.310 42 I C -1.204 175.191 176.117 0.463 0.000 1.153 42 I CA -1.099 60.386 61.300 0.309 0.000 0.993 42 I CB 2.313 40.468 38.000 0.260 0.000 1.237 42 I HN 0.542 nan 8.210 nan 0.000 0.443 43 N N 1.317 120.260 118.700 0.406 0.000 2.566 43 N HA 0.327 5.066 4.740 -0.002 0.000 0.299 43 N C -0.863 175.009 175.510 0.604 0.000 1.277 43 N CA -0.514 52.846 53.050 0.516 0.000 0.965 43 N CB 0.177 38.914 38.487 0.416 0.000 1.142 43 N HN 0.853 nan 8.380 nan 0.000 0.596 44 W N -0.546 120.823 121.300 0.116 0.000 3.151 44 W HA 0.340 4.998 4.660 -0.002 0.000 0.424 44 W C 0.411 176.635 176.519 -0.492 0.000 1.012 44 W CA -0.469 56.816 57.345 -0.100 0.000 2.018 44 W CB -0.600 28.775 29.460 -0.141 0.000 1.087 44 W HN 0.693 nan 8.180 nan 0.000 0.740 45 S N -1.879 113.815 115.700 -0.010 0.000 2.843 45 S HA 0.278 4.747 4.470 -0.002 0.000 0.249 45 S C 0.103 174.754 174.600 0.085 0.000 1.047 45 S CA -0.394 57.772 58.200 -0.057 0.000 1.042 45 S CB 0.080 63.263 63.200 -0.028 0.000 0.936 45 S HN -0.152 nan 8.310 nan 0.000 0.531 46 T N 2.759 117.452 114.554 0.230 0.000 2.791 46 T HA 0.482 4.831 4.350 -0.002 0.000 0.288 46 T C -1.021 173.917 174.700 0.397 0.000 0.999 46 T CA -0.431 61.785 62.100 0.194 0.000 0.952 46 T CB 1.333 70.220 68.868 0.031 0.000 0.938 46 T HN 0.165 nan 8.240 nan 0.000 0.444 47 D N 0.866 121.461 120.400 0.325 0.000 2.387 47 D HA 0.282 4.921 4.640 -0.002 0.000 0.251 47 D C 0.860 177.306 176.300 0.243 0.000 1.141 47 D CA -0.990 53.180 54.000 0.283 0.000 0.987 47 D CB 0.613 41.553 40.800 0.233 0.000 1.116 47 D HN 0.372 nan 8.370 nan 0.000 0.491 48 F N 1.176 121.147 119.950 0.036 0.000 2.269 48 F HA -0.224 4.302 4.527 -0.002 0.000 0.301 48 F C 2.323 178.147 175.800 0.040 0.000 1.082 48 F CA 1.632 59.626 58.000 -0.010 0.000 1.360 48 F CB -0.177 38.753 39.000 -0.117 0.000 1.041 48 F HN 0.328 nan 8.300 nan 0.000 0.512 49 S N -0.989 114.761 115.700 0.083 0.000 2.400 49 S HA -0.332 4.137 4.470 -0.002 0.000 0.232 49 S C 1.880 176.468 174.600 -0.019 0.000 1.025 49 S CA 1.268 59.479 58.200 0.018 0.000 0.993 49 S CB -1.638 61.619 63.200 0.095 0.000 0.808 49 S HN 0.703 nan 8.310 nan 0.000 0.478 50 W N 1.962 123.211 121.300 -0.085 0.000 2.436 50 W HA 0.083 4.742 4.660 -0.002 0.000 0.284 50 W C 1.941 178.431 176.519 -0.048 0.000 1.225 50 W CA 0.818 58.147 57.345 -0.026 0.000 1.271 50 W CB -0.110 29.389 29.460 0.064 0.000 1.114 50 W HN 0.108 nan 8.180 nan 0.000 0.559 51 V N 1.035 120.957 119.914 0.013 0.000 2.548 51 V HA -0.242 3.877 4.120 -0.002 0.000 0.249 51 V C 2.428 178.218 176.094 -0.507 0.000 1.055 51 V CA 2.075 64.266 62.300 -0.181 0.000 1.065 51 V CB -0.997 30.621 31.823 -0.342 0.000 0.681 51 V HN 0.177 nan 8.190 nan 0.000 0.462 52 R N 0.596 120.622 120.500 -0.789 0.000 2.113 52 R HA -0.210 4.129 4.340 -0.002 0.000 0.244 52 R C -0.087 175.994 176.300 -0.364 0.000 1.142 52 R CA 2.367 58.057 56.100 -0.683 0.000 0.953 52 R CB -1.362 28.675 30.300 -0.439 0.000 0.860 52 R HN 0.420 nan 8.270 nan 0.000 0.438 53 P HA -0.156 nan 4.420 nan 0.000 0.216 53 P C 0.470 177.530 177.300 -0.400 0.000 1.150 53 P CA 1.419 64.261 63.100 -0.430 0.000 0.837 53 P CB -0.105 31.210 31.700 -0.643 0.000 0.786 54 Y N -0.267 119.877 120.300 -0.259 0.000 2.184 54 Y HA -0.048 4.501 4.550 -0.002 0.000 0.290 54 Y C 2.645 178.491 175.900 -0.090 0.000 1.129 54 Y CA 1.064 59.055 58.100 -0.181 0.000 1.144 54 Y CB -1.645 36.689 38.460 -0.210 0.000 0.995 54 Y HN -0.119 nan 8.280 nan 0.000 0.513 55 A N 0.333 123.183 122.820 0.050 0.000 1.908 55 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 55 A C 1.883 179.684 177.584 0.363 0.000 1.181 55 A CA 2.202 54.352 52.037 0.188 0.000 0.627 55 A CB -0.817 18.172 19.000 -0.019 0.000 0.818 55 A HN 0.378 nan 8.150 nan 0.000 0.445 56 D N -0.061 120.477 120.400 0.230 0.000 2.117 56 D HA -0.051 4.588 4.640 -0.002 0.000 0.197 56 D C 2.242 178.626 176.300 0.140 0.000 0.987 56 D CA 1.519 55.667 54.000 0.246 0.000 0.829 56 D CB -0.456 40.417 40.800 0.121 0.000 0.961 56 D HN 0.434 nan 8.370 nan 0.000 0.460 57 A N 0.521 123.372 122.820 0.052 0.000 1.902 57 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 57 A C 2.530 180.111 177.584 -0.005 0.000 1.181 57 A CA 1.281 53.327 52.037 0.015 0.000 0.623 57 A CB -0.733 18.264 19.000 -0.004 0.000 0.818 57 A HN 0.147 nan 8.150 nan 0.000 0.443 58 V N -1.457 118.435 119.914 -0.037 0.000 2.261 58 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 58 V C 2.388 178.292 176.094 -0.316 0.000 1.047 58 V CA 2.082 64.256 62.300 -0.210 0.000 1.015 58 V CB -1.113 30.518 31.823 -0.320 0.000 0.642 58 V HN 0.661 nan 8.190 nan 0.000 0.446 59 Y N 0.666 120.999 120.300 0.054 0.000 2.293 59 Y HA -0.101 4.448 4.550 -0.001 0.000 0.291 59 Y C 2.511 178.420 175.900 0.014 0.000 1.137 59 Y CA 1.264 59.386 58.100 0.037 0.000 1.202 59 Y CB -0.576 37.926 38.460 0.070 0.000 0.990 59 Y HN 0.289 nan 8.280 nan 0.000 0.537 60 N N 0.108 118.872 118.700 0.107 0.000 2.289 60 N HA -0.171 4.568 4.740 -0.002 0.000 0.184 60 N C 1.388 176.907 175.510 0.016 0.000 1.016 60 N CA 1.178 54.261 53.050 0.056 0.000 0.872 60 N CB -0.506 38.005 38.487 0.040 0.000 0.973 60 N HN 0.356 nan 8.380 nan 0.000 0.433 61 N N 0.017 118.708 118.700 -0.014 0.000 2.515 61 N HA 0.006 4.745 4.740 -0.002 0.000 0.185 61 N C 0.574 176.062 175.510 -0.038 0.000 1.109 61 N CA 0.794 53.825 53.050 -0.031 0.000 0.903 61 N CB -0.010 38.449 38.487 -0.048 0.000 0.969 61 N HN 0.227 nan 8.380 nan 0.000 0.450 62 G N -0.944 107.834 108.800 -0.036 0.000 2.149 62 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.235 62 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.235 62 G C -0.249 174.603 174.900 -0.080 0.000 1.018 62 G CA 0.439 45.521 45.100 -0.029 0.000 0.728 62 G HN 0.363 nan 8.290 nan 0.000 0.508 63 S N -1.010 114.584 115.700 -0.177 0.000 2.704 63 S HA 0.806 5.275 4.470 -0.002 0.000 0.305 63 S C 0.304 174.643 174.600 -0.435 0.000 1.107 63 S CA -0.677 57.372 58.200 -0.252 0.000 0.993 63 S CB 1.700 64.758 63.200 -0.236 0.000 1.110 63 S HN 0.384 nan 8.310 nan 0.000 0.534 64 I N 1.759 122.073 120.570 -0.427 0.000 2.392 64 I HA 0.329 4.498 4.170 -0.002 0.000 0.295 64 I C -0.794 175.027 176.117 -0.493 0.000 0.985 64 I CA -0.700 60.300 61.300 -0.501 0.000 1.221 64 I CB 1.196 38.764 38.000 -0.719 0.000 1.366 64 I HN 0.320 nan 8.210 nan 0.000 0.467 65 L N 7.468 128.482 121.223 -0.348 0.000 2.276 65 L HA 0.455 4.794 4.340 -0.002 0.000 0.286 65 L C -0.416 176.398 176.870 -0.093 0.000 1.061 65 L CA 0.117 54.867 54.840 -0.150 0.000 0.807 65 L CB 0.971 43.064 42.059 0.056 0.000 1.177 65 L HN 0.629 nan 8.230 nan 0.000 0.429 66 M N 6.349 125.913 119.600 -0.059 0.000 2.167 66 M HA 0.523 5.002 4.480 -0.002 0.000 0.333 66 M C -1.450 174.907 176.300 0.095 0.000 1.030 66 M CA -0.286 55.031 55.300 0.029 0.000 0.963 66 M CB 0.828 33.408 32.600 -0.032 0.000 1.589 66 M HN 0.557 nan 8.290 nan 0.000 0.431 67 I N 4.178 124.795 120.570 0.078 0.000 2.354 67 I HA 0.292 4.461 4.170 -0.002 0.000 0.292 67 I C -0.220 175.938 176.117 0.068 0.000 0.989 67 I CA -0.611 60.728 61.300 0.064 0.000 1.188 67 I CB 2.074 40.081 38.000 0.012 0.000 1.342 67 I HN 0.600 nan 8.210 nan 0.000 0.457 68 T N 5.612 120.160 114.554 -0.010 0.000 2.729 68 T HA 0.120 4.469 4.350 -0.002 0.000 0.296 68 T C -0.837 173.990 174.700 0.211 0.000 0.928 68 T CA -0.076 62.018 62.100 -0.010 0.000 1.045 68 T CB 0.242 68.905 68.868 -0.341 0.000 0.902 68 T HN 0.368 nan 8.240 nan 0.000 0.500 69 W N 4.582 125.925 121.300 0.072 0.000 2.322 69 W HA 0.371 5.030 4.660 -0.002 0.000 0.321 69 W C -0.566 176.081 176.519 0.212 0.000 0.991 69 W CA -1.659 55.807 57.345 0.202 0.000 1.448 69 W CB 0.126 29.706 29.460 0.200 0.000 1.239 69 W HN 0.609 nan 8.180 nan 0.000 0.399 70 E N 6.972 127.321 120.200 0.250 0.000 2.046 70 E HA 0.165 4.514 4.350 -0.002 0.000 0.279 70 E C -2.001 174.232 176.600 -0.612 0.000 0.989 70 E CA -1.777 54.386 56.400 -0.394 0.000 0.798 70 E CB 1.397 31.098 29.700 0.003 0.000 1.086 70 E HN 0.142 nan 8.360 nan 0.000 0.399 71 P HA 0.009 nan 4.420 nan 0.000 0.219 71 P C -0.205 176.817 177.300 -0.463 0.000 1.832 71 P CA -0.276 62.041 63.100 -1.305 0.000 1.014 71 P CB -0.372 30.064 31.700 -2.106 0.000 1.939 72 W N 1.169 122.462 121.300 -0.013 0.000 2.364 72 W HA -0.136 4.523 4.660 -0.002 0.000 0.281 72 W C 1.615 178.102 176.519 -0.052 0.000 1.219 72 W CA 0.963 58.369 57.345 0.101 0.000 1.220 72 W CB -0.749 28.779 29.460 0.112 0.000 1.127 72 W HN 0.225 nan 8.180 nan 0.000 0.556 73 E N -2.023 118.207 120.200 0.050 0.000 2.442 73 E HA 0.017 4.366 4.350 -0.002 0.000 0.195 73 E C -0.790 175.490 176.600 -0.533 0.000 1.030 73 E CA 0.554 56.806 56.400 -0.246 0.000 0.869 73 E CB -0.036 29.457 29.700 -0.346 0.000 0.857 73 E HN 0.195 nan 8.360 nan 0.000 0.505 74 Y N 0.214 120.410 120.300 -0.174 0.000 2.399 74 Y HA 0.235 4.784 4.550 -0.002 0.000 0.327 74 Y C -0.156 175.570 175.900 -0.290 0.000 1.111 74 Y CA -1.785 56.188 58.100 -0.211 0.000 1.047 74 Y CB 0.886 39.204 38.460 -0.237 0.000 1.259 74 Y HN -0.114 nan 8.280 nan 0.000 0.434 75 N N -1.194 117.487 118.700 -0.032 0.000 2.418 75 N HA 0.192 4.931 4.740 -0.002 0.000 0.283 75 N C 1.055 176.512 175.510 -0.090 0.000 1.267 75 N CA 0.019 53.031 53.050 -0.063 0.000 0.975 75 N CB 0.186 38.651 38.487 -0.037 0.000 1.167 75 N HN 0.635 nan 8.380 nan 0.000 0.581 76 T N -3.156 111.362 114.554 -0.060 0.000 2.833 76 T HA -0.116 4.233 4.350 -0.002 0.000 0.269 76 T C 1.678 176.339 174.700 -0.065 0.000 1.054 76 T CA 1.310 63.360 62.100 -0.083 0.000 1.135 76 T CB -0.784 68.073 68.868 -0.017 0.000 0.869 76 T HN 0.224 nan 8.240 nan 0.000 0.466 77 V N 2.402 122.298 119.914 -0.031 0.000 2.307 77 V HA -0.142 3.977 4.120 -0.002 0.000 0.245 77 V C 2.702 178.779 176.094 -0.028 0.000 1.045 77 V CA 2.024 64.309 62.300 -0.025 0.000 1.024 77 V CB -0.673 31.147 31.823 -0.005 0.000 0.651 77 V HN 0.465 nan 8.190 nan 0.000 0.449 78 D N 0.255 120.653 120.400 -0.003 0.000 2.116 78 D HA -0.179 4.460 4.640 -0.002 0.000 0.193 78 D C 2.072 178.366 176.300 -0.009 0.000 0.998 78 D CA 1.706 55.728 54.000 0.037 0.000 0.836 78 D CB -0.195 40.686 40.800 0.135 0.000 0.951 78 D HN 0.411 nan 8.370 nan 0.000 0.449 79 I N 1.239 121.769 120.570 -0.067 0.000 2.202 79 I HA -0.245 3.924 4.170 -0.002 0.000 0.242 79 I C 2.521 178.584 176.117 -0.090 0.000 1.091 79 I CA 1.112 62.357 61.300 -0.092 0.000 1.368 79 I CB -0.274 37.610 38.000 -0.193 0.000 1.058 79 I HN 0.047 nan 8.210 nan 0.000 0.410 80 K N 0.558 120.880 120.400 -0.130 0.000 2.211 80 K HA -0.130 4.189 4.320 -0.002 0.000 0.203 80 K C 1.335 177.772 176.600 -0.272 0.000 1.050 80 K CA 1.500 57.662 56.287 -0.208 0.000 0.945 80 K CB -0.311 32.104 32.500 -0.142 0.000 0.732 80 K HN 0.227 nan 8.250 nan 0.000 0.451 81 N N 0.558 119.163 118.700 -0.159 0.000 2.467 81 N HA 0.019 4.758 4.740 -0.002 0.000 0.184 81 N C 0.806 176.249 175.510 -0.111 0.000 1.106 81 N CA 1.090 54.066 53.050 -0.123 0.000 0.892 81 N CB 0.766 39.221 38.487 -0.054 0.000 0.969 81 N HN 0.603 nan 8.380 nan 0.000 0.454 82 G N 0.549 109.278 108.800 -0.118 0.000 2.157 82 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.239 82 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.239 82 G C 1.083 176.016 174.900 0.055 0.000 0.982 82 G CA 0.139 45.245 45.100 0.010 0.000 0.650 82 G HN 0.200 nan 8.290 nan 0.000 0.527 83 K N 0.243 120.666 120.400 0.039 0.000 2.365 83 K HA 0.300 4.619 4.320 -0.002 0.000 0.199 83 K C 2.205 178.848 176.600 0.072 0.000 1.045 83 K CA 1.188 57.528 56.287 0.089 0.000 0.962 83 K CB -0.084 32.497 32.500 0.134 0.000 0.759 83 K HN 0.833 nan 8.250 nan 0.000 0.469 84 A N 0.832 123.584 122.820 -0.112 0.000 2.387 84 A HA 0.054 4.373 4.320 -0.002 0.000 0.234 84 A C 0.933 178.501 177.584 -0.026 0.000 1.253 84 A CA -0.010 51.808 52.037 -0.365 0.000 0.894 84 A CB 0.119 18.634 19.000 -0.807 0.000 0.963 84 A HN -0.006 nan 8.150 nan 0.000 0.508 85 D N 0.903 121.336 120.400 0.055 0.000 2.178 85 D HA -0.069 4.570 4.640 -0.002 0.000 0.201 85 D C 2.171 178.499 176.300 0.048 0.000 0.980 85 D CA 1.422 55.464 54.000 0.070 0.000 0.842 85 D CB -0.167 40.699 40.800 0.109 0.000 0.948 85 D HN 0.433 nan 8.370 nan 0.000 0.472 86 A N 0.082 122.951 122.820 0.081 0.000 1.883 86 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 86 A C 2.207 179.842 177.584 0.085 0.000 1.186 86 A CA 1.426 53.511 52.037 0.079 0.000 0.624 86 A CB -1.136 17.930 19.000 0.110 0.000 0.822 86 A HN 0.396 nan 8.150 nan 0.000 0.444 87 Y N 0.450 120.768 120.300 0.031 0.000 2.145 87 Y HA -0.190 4.359 4.550 -0.002 0.000 0.286 87 Y C 2.032 177.932 175.900 0.001 0.000 1.145 87 Y CA 1.946 60.072 58.100 0.043 0.000 1.148 87 Y CB -0.228 38.290 38.460 0.096 0.000 0.981 87 Y HN 0.269 nan 8.280 nan 0.000 0.507 88 I N -0.455 120.026 120.570 -0.147 0.000 2.208 88 I HA -0.345 3.825 4.170 -0.002 0.000 0.245 88 I C 2.239 178.230 176.117 -0.210 0.000 1.097 88 I CA 1.854 63.066 61.300 -0.146 0.000 1.363 88 I CB -0.770 37.228 38.000 -0.003 0.000 1.051 88 I HN 0.234 nan 8.210 nan 0.000 0.413 89 T N 0.502 114.952 114.554 -0.172 0.000 2.746 89 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 89 T C 2.030 176.577 174.700 -0.255 0.000 1.039 89 T CA 1.238 63.214 62.100 -0.207 0.000 1.142 89 T CB -0.232 68.568 68.868 -0.114 0.000 0.866 89 T HN 0.303 nan 8.240 nan 0.000 0.444 90 R N 0.205 120.581 120.500 -0.207 0.000 2.081 90 R HA -0.010 4.329 4.340 -0.002 0.000 0.235 90 R C 2.458 178.591 176.300 -0.278 0.000 1.131 90 R CA 1.401 57.388 56.100 -0.188 0.000 0.960 90 R CB -0.412 29.826 30.300 -0.104 0.000 0.856 90 R HN 0.286 nan 8.270 nan 0.000 0.436 91 M N 0.812 120.182 119.600 -0.384 0.000 2.117 91 M HA -0.111 4.368 4.480 -0.002 0.000 0.262 91 M C 2.151 178.098 176.300 -0.589 0.000 1.065 91 M CA 1.852 56.901 55.300 -0.417 0.000 1.114 91 M CB -0.325 32.016 32.600 -0.433 0.000 1.361 91 M HN 0.147 nan 8.290 nan 0.000 0.408 92 A N -0.571 121.702 122.820 -0.911 0.000 1.877 92 A HA -0.245 4.074 4.320 -0.002 0.000 0.216 92 A C 2.059 179.282 177.584 -0.602 0.000 1.186 92 A CA 2.008 53.299 52.037 -1.242 0.000 0.620 92 A CB -0.867 17.343 19.000 -1.316 0.000 0.822 92 A HN 0.707 nan 8.150 nan 0.000 0.443 93 Q N -0.454 119.094 119.800 -0.421 0.000 2.050 93 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 93 Q C 1.555 177.398 176.000 -0.263 0.000 0.980 93 Q CA 1.543 57.184 55.803 -0.270 0.000 0.840 93 Q CB -0.239 28.386 28.738 -0.188 0.000 0.898 93 Q HN 0.607 nan 8.270 nan 0.000 0.424 94 D N 0.180 120.399 120.400 -0.303 0.000 2.117 94 D HA -0.112 4.527 4.640 -0.002 0.000 0.198 94 D C 1.841 177.774 176.300 -0.611 0.000 0.982 94 D CA 1.158 54.957 54.000 -0.335 0.000 0.828 94 D CB -0.081 40.590 40.800 -0.213 0.000 0.967 94 D HN 0.277 nan 8.370 nan 0.000 0.464 95 M N 0.245 119.427 119.600 -0.696 0.000 2.175 95 M HA -0.138 4.341 4.480 -0.002 0.000 0.264 95 M C 2.067 178.184 176.300 -0.305 0.000 1.063 95 M CA 0.941 55.854 55.300 -0.644 0.000 1.119 95 M CB -0.022 32.322 32.600 -0.428 0.000 1.377 95 M HN -0.154 nan 8.290 nan 0.000 0.415 96 K N 1.368 121.620 120.400 -0.247 0.000 2.026 96 K HA -0.075 4.244 4.320 -0.002 0.000 0.208 96 K C 1.777 178.301 176.600 -0.127 0.000 1.048 96 K CA 2.092 58.289 56.287 -0.150 0.000 0.929 96 K CB -0.649 31.767 32.500 -0.141 0.000 0.713 96 K HN 0.214 nan 8.250 nan 0.000 0.439 97 A N -0.435 122.303 122.820 -0.135 0.000 1.933 97 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 97 A C 2.255 179.807 177.584 -0.053 0.000 1.175 97 A CA 1.644 53.630 52.037 -0.084 0.000 0.628 97 A CB -1.037 17.924 19.000 -0.065 0.000 0.814 97 A HN 0.535 nan 8.150 nan 0.000 0.444 98 Y N -0.094 120.073 120.300 -0.221 0.000 2.181 98 Y HA 0.072 4.621 4.550 -0.002 0.000 0.288 98 Y C 2.041 177.838 175.900 -0.173 0.000 1.146 98 Y CA 1.744 59.740 58.100 -0.175 0.000 1.164 98 Y CB -0.325 37.981 38.460 -0.256 0.000 0.982 98 Y HN 0.527 nan 8.280 nan 0.000 0.515 99 G N -0.223 108.487 108.800 -0.151 0.000 2.268 99 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.240 99 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.240 99 G C 0.642 175.418 174.900 -0.207 0.000 1.010 99 G CA 0.349 45.337 45.100 -0.187 0.000 0.618 99 G HN 0.403 nan 8.290 nan 0.000 0.516 100 K N 1.010 121.220 120.400 -0.316 0.000 2.126 100 K HA 0.479 4.798 4.320 -0.002 0.000 0.257 100 K C 0.270 176.762 176.600 -0.179 0.000 1.007 100 K CA -0.431 55.627 56.287 -0.381 0.000 0.928 100 K CB 1.090 33.054 32.500 -0.894 0.000 1.013 100 K HN 0.310 nan 8.250 nan 0.000 0.473 101 E N 2.395 122.554 120.200 -0.069 0.000 2.265 101 E HA 0.081 4.430 4.350 -0.002 0.000 0.272 101 E C -0.998 175.716 176.600 0.190 0.000 1.067 101 E CA -0.066 56.395 56.400 0.101 0.000 0.900 101 E CB 0.318 30.126 29.700 0.180 0.000 1.017 101 E HN 0.307 nan 8.360 nan 0.000 0.431 102 I N 4.755 125.435 120.570 0.184 0.000 2.465 102 I HA 0.271 4.440 4.170 -0.002 0.000 0.291 102 I C -0.838 175.443 176.117 0.274 0.000 1.014 102 I CA -0.971 60.444 61.300 0.192 0.000 1.093 102 I CB 1.107 39.167 38.000 0.100 0.000 1.267 102 I HN 0.499 nan 8.210 nan 0.000 0.431 103 W N 7.079 128.353 121.300 -0.044 0.000 2.335 103 W HA 0.476 5.134 4.660 -0.003 0.000 0.307 103 W C -0.664 175.769 176.519 -0.142 0.000 1.117 103 W CA -0.869 56.418 57.345 -0.096 0.000 1.228 103 W CB 0.755 30.161 29.460 -0.089 0.000 1.240 103 W HN 0.107 nan 8.180 nan 0.000 0.468 104 L N 4.519 125.708 121.223 -0.057 0.000 2.333 104 L HA 0.511 4.850 4.340 -0.002 0.000 0.280 104 L C -0.124 176.799 176.870 0.089 0.000 1.004 104 L CA -1.062 53.709 54.840 -0.116 0.000 0.820 104 L CB 1.371 43.121 42.059 -0.514 0.000 1.247 104 L HN 0.450 nan 8.230 nan 0.000 0.416 105 R N 6.659 127.270 120.500 0.186 0.000 2.477 105 R HA 0.477 4.816 4.340 -0.002 0.000 0.285 105 R C -2.666 173.814 176.300 0.301 0.000 1.415 105 R CA -1.542 54.715 56.100 0.262 0.000 1.446 105 R CB 0.903 31.308 30.300 0.174 0.000 1.110 105 R HN 0.421 nan 8.270 nan 0.000 0.590 106 P HA 0.171 nan 4.420 nan 0.000 0.284 106 P C -0.219 177.131 177.300 0.084 0.000 1.258 106 P CA -0.270 62.959 63.100 0.215 0.000 0.824 106 P CB 1.149 32.945 31.700 0.159 0.000 1.038 107 L N -0.644 120.397 121.223 -0.303 0.000 3.548 107 L HA -0.219 4.120 4.340 -0.002 0.000 0.443 107 L C 1.190 178.257 176.870 0.328 0.000 1.286 107 L CA 0.187 54.757 54.840 -0.449 0.000 0.863 107 L CB -2.107 39.829 42.059 -0.205 0.000 1.734 107 L HN 0.712 nan 8.230 nan 0.000 0.873 108 H N 0.599 119.833 119.070 0.273 0.000 2.597 108 H HA 0.273 4.828 4.556 -0.002 0.000 0.370 108 H C 0.614 176.264 175.328 0.536 0.000 1.281 108 H CA 0.211 56.501 56.048 0.404 0.000 1.422 108 H CB 0.566 30.542 29.762 0.357 0.000 1.524 108 H HN 0.317 nan 8.280 nan 0.000 0.607 109 E N -0.383 119.974 120.200 0.262 0.000 2.328 109 E HA -0.218 4.131 4.350 -0.002 0.000 0.233 109 E C 0.564 177.082 176.600 -0.137 0.000 1.219 109 E CA 0.441 56.904 56.400 0.105 0.000 0.717 109 E CB -1.279 28.571 29.700 0.250 0.000 1.210 109 E HN 0.727 nan 8.360 nan 0.000 0.381 110 A N 1.188 123.930 122.820 -0.129 0.000 2.206 110 A HA -0.102 4.217 4.320 -0.002 0.000 0.211 110 A C 1.587 178.798 177.584 -0.621 0.000 1.158 110 A CA 0.896 52.722 52.037 -0.351 0.000 0.761 110 A CB -0.101 18.674 19.000 -0.376 0.000 0.801 110 A HN 0.474 nan 8.150 nan 0.000 0.473 111 N N 0.251 118.622 118.700 -0.548 0.000 2.314 111 N HA 0.123 4.862 4.740 -0.002 0.000 0.200 111 N C 0.652 175.881 175.510 -0.469 0.000 1.135 111 N CA 0.729 53.503 53.050 -0.460 0.000 0.835 111 N CB -0.155 38.183 38.487 -0.249 0.000 0.989 111 N HN 0.218 nan 8.380 nan 0.000 0.478 112 G N 0.593 108.953 108.800 -0.733 0.000 2.583 112 G HA2 0.289 4.248 3.960 -0.002 0.000 0.280 112 G HA3 0.289 4.248 3.960 -0.002 0.000 0.280 112 G C -0.170 174.114 174.900 -1.026 0.000 1.376 112 G CA -0.171 44.182 45.100 -1.246 0.000 1.043 112 G HN 0.290 nan 8.290 nan 0.000 0.538 113 D N -2.719 117.045 120.400 -1.060 0.000 2.540 113 D HA 0.030 4.669 4.640 -0.002 0.000 0.229 113 D C 1.033 177.145 176.300 -0.313 0.000 1.250 113 D CA -0.290 53.415 54.000 -0.492 0.000 0.817 113 D CB -0.444 40.200 40.800 -0.260 0.000 1.060 113 D HN 0.602 nan 8.370 nan 0.000 0.508 114 W N -0.474 120.628 121.300 -0.330 0.000 3.013 114 W HA 0.428 5.086 4.660 -0.002 0.000 0.280 114 W C -0.475 175.762 176.519 -0.470 0.000 1.249 114 W CA -0.574 56.546 57.345 -0.375 0.000 1.577 114 W CB -0.323 28.842 29.460 -0.490 0.000 1.057 114 W HN -0.327 nan 8.180 nan 0.000 0.613 115 Y N 2.776 122.667 120.300 -0.681 0.000 2.387 115 Y HA 0.335 4.884 4.550 -0.002 0.000 0.330 115 Y C -1.225 173.855 175.900 -1.367 0.000 1.133 115 Y CA -3.683 53.663 58.100 -1.258 0.000 1.152 115 Y CB 1.021 38.081 38.460 -2.333 0.000 1.215 115 Y HN -0.317 nan 8.280 nan 0.000 0.466 116 P HA -0.069 nan 4.420 nan 0.000 0.242 116 P C 0.292 177.128 177.300 -0.775 0.000 1.197 116 P CA 0.946 63.172 63.100 -1.455 0.000 0.765 116 P CB -0.164 31.102 31.700 -0.723 0.000 0.936 117 W N -1.044 119.969 121.300 -0.479 0.000 3.220 117 W HA 0.653 5.312 4.660 -0.002 0.000 0.328 117 W C 0.104 176.531 176.519 -0.153 0.000 1.205 117 W CA -0.489 56.680 57.345 -0.295 0.000 1.773 117 W CB -0.750 28.514 29.460 -0.326 0.000 1.086 117 W HN -0.150 nan 8.180 nan 0.000 0.622 118 A N 1.621 124.166 122.820 -0.459 0.000 2.322 118 A HA 0.359 4.678 4.320 -0.002 0.000 0.269 118 A C 1.223 178.687 177.584 -0.199 0.000 1.094 118 A CA -0.414 51.416 52.037 -0.346 0.000 0.807 118 A CB 0.569 19.209 19.000 -0.601 0.000 1.047 118 A HN 0.185 nan 8.150 nan 0.000 0.487 119 I N 2.079 122.507 120.570 -0.237 0.000 2.208 119 I HA -0.181 3.988 4.170 -0.002 0.000 0.245 119 I C 2.368 178.383 176.117 -0.171 0.000 1.097 119 I CA 2.211 63.402 61.300 -0.183 0.000 1.363 119 I CB -1.733 36.114 38.000 -0.255 0.000 1.051 119 I HN 0.762 nan 8.210 nan 0.000 0.413 120 G N -0.930 107.719 108.800 -0.252 0.000 2.848 120 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.208 120 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.208 120 G C 0.629 175.429 174.900 -0.166 0.000 1.152 120 G CA -0.228 44.735 45.100 -0.228 0.000 0.789 120 G HN 0.296 nan 8.290 nan 0.000 0.531 121 Y N 1.453 121.583 120.300 -0.282 0.000 2.712 121 Y HA 0.136 4.685 4.550 -0.002 0.000 0.333 121 Y C 1.667 177.473 175.900 -0.156 0.000 1.225 121 Y CA 0.080 58.041 58.100 -0.233 0.000 1.499 121 Y CB 0.969 39.288 38.460 -0.235 0.000 1.288 121 Y HN 0.007 nan 8.280 nan 0.000 0.575 122 S N 2.049 117.352 115.700 -0.661 0.000 2.500 122 S HA -0.157 4.312 4.470 -0.002 0.000 0.239 122 S C 1.934 176.312 174.600 -0.370 0.000 0.989 122 S CA 1.133 59.060 58.200 -0.454 0.000 0.951 122 S CB -0.379 62.572 63.200 -0.416 0.000 0.759 122 S HN 0.801 nan 8.310 nan 0.000 0.523 123 S N 0.860 116.315 115.700 -0.409 0.000 2.527 123 S HA 0.070 4.539 4.470 -0.002 0.000 0.222 123 S C 0.868 175.440 174.600 -0.047 0.000 0.985 123 S CA -0.022 58.094 58.200 -0.140 0.000 0.921 123 S CB -0.149 63.048 63.200 -0.005 0.000 0.772 123 S HN 0.370 nan 8.310 nan 0.000 0.529 124 R N -0.721 119.759 120.500 -0.035 0.000 3.954 124 R HA -0.135 4.204 4.340 -0.002 0.000 0.422 124 R C 1.315 177.623 176.300 0.012 0.000 1.091 124 R CA 1.034 57.122 56.100 -0.020 0.000 1.168 124 R CB -3.148 27.128 30.300 -0.040 0.000 1.752 124 R HN 0.773 nan 8.270 nan 0.000 0.547 125 V N -1.268 118.677 119.914 0.051 0.000 2.626 125 V HA 0.015 4.134 4.120 -0.002 0.000 0.252 125 V C 0.906 177.024 176.094 0.041 0.000 1.067 125 V CA 1.118 63.446 62.300 0.046 0.000 1.081 125 V CB -0.149 31.712 31.823 0.064 0.000 0.686 125 V HN 0.177 nan 8.190 nan 0.000 0.468 126 N N 2.775 121.505 118.700 0.050 0.000 2.419 126 N HA 0.381 5.120 4.740 -0.002 0.000 0.264 126 N C 0.075 175.609 175.510 0.040 0.000 1.031 126 N CA 0.629 53.713 53.050 0.056 0.000 0.951 126 N CB 1.599 40.128 38.487 0.070 0.000 1.101 126 N HN 0.756 nan 8.380 nan 0.000 0.488 127 T N -1.011 113.575 114.554 0.053 0.000 2.949 127 T HA 0.321 4.671 4.350 -0.002 0.000 0.287 127 T C 1.158 175.909 174.700 0.084 0.000 1.034 127 T CA -0.753 61.371 62.100 0.039 0.000 1.018 127 T CB 1.270 70.153 68.868 0.025 0.000 1.135 127 T HN 0.149 nan 8.240 nan 0.000 0.532 128 N N 0.785 119.524 118.700 0.065 0.000 2.094 128 N HA -0.127 4.612 4.740 -0.002 0.000 0.191 128 N C 1.592 177.179 175.510 0.129 0.000 1.023 128 N CA 1.543 54.660 53.050 0.111 0.000 0.857 128 N CB -0.448 38.084 38.487 0.074 0.000 1.013 128 N HN 0.701 nan 8.380 nan 0.000 0.426 129 E N -0.321 119.922 120.200 0.071 0.000 2.051 129 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 129 E C 2.198 178.825 176.600 0.045 0.000 0.991 129 E CA 1.737 58.163 56.400 0.043 0.000 0.799 129 E CB -0.623 29.087 29.700 0.016 0.000 0.748 129 E HN 0.608 nan 8.360 nan 0.000 0.449 130 T N -1.722 112.865 114.554 0.055 0.000 2.821 130 T HA -0.198 4.151 4.350 -0.002 0.000 0.267 130 T C 1.965 176.695 174.700 0.050 0.000 1.046 130 T CA 1.046 63.164 62.100 0.031 0.000 1.139 130 T CB -0.650 68.233 68.868 0.025 0.000 0.871 130 T HN 0.249 nan 8.240 nan 0.000 0.454 131 Y N 1.791 122.108 120.300 0.027 0.000 2.114 131 Y HA -0.003 4.546 4.550 -0.002 0.000 0.284 131 Y C 2.169 178.115 175.900 0.077 0.000 1.143 131 Y CA 1.329 59.474 58.100 0.074 0.000 1.135 131 Y CB -0.348 38.190 38.460 0.129 0.000 0.980 131 Y HN 0.172 nan 8.280 nan 0.000 0.499 132 I N -0.091 120.612 120.570 0.222 0.000 2.226 132 I HA -0.327 3.842 4.170 -0.002 0.000 0.245 132 I C 2.650 178.718 176.117 -0.082 0.000 1.100 132 I CA 1.191 62.525 61.300 0.057 0.000 1.374 132 I CB -0.694 37.311 38.000 0.007 0.000 1.057 132 I HN 0.343 nan 8.210 nan 0.000 0.413 133 A N 0.693 123.473 122.820 -0.068 0.000 1.902 133 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 133 A C 2.535 180.062 177.584 -0.096 0.000 1.181 133 A CA 1.866 53.845 52.037 -0.097 0.000 0.623 133 A CB -0.822 18.130 19.000 -0.082 0.000 0.818 133 A HN 0.433 nan 8.150 nan 0.000 0.443 134 A N -1.253 121.497 122.820 -0.115 0.000 1.877 134 A HA -0.059 4.260 4.320 -0.002 0.000 0.216 134 A C 2.104 179.610 177.584 -0.130 0.000 1.186 134 A CA 1.526 53.482 52.037 -0.134 0.000 0.620 134 A CB -0.763 18.101 19.000 -0.227 0.000 0.822 134 A HN 0.610 nan 8.150 nan 0.000 0.443 135 F N 0.400 120.135 119.950 -0.358 0.000 2.102 135 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 135 F C 2.590 178.183 175.800 -0.345 0.000 1.105 135 F CA 1.940 59.733 58.000 -0.344 0.000 1.239 135 F CB -0.083 38.723 39.000 -0.323 0.000 0.991 135 F HN 0.103 nan 8.300 nan 0.000 0.474 136 R N -1.270 119.156 120.500 -0.123 0.000 2.096 136 R HA -0.226 4.113 4.340 -0.002 0.000 0.235 136 R C 2.101 178.332 176.300 -0.116 0.000 1.127 136 R CA 1.629 57.504 56.100 -0.376 0.000 0.968 136 R CB -0.813 29.071 30.300 -0.694 0.000 0.861 136 R HN 0.385 nan 8.270 nan 0.000 0.440 137 H N 0.869 119.845 119.070 -0.157 0.000 2.353 137 H HA -0.024 4.531 4.556 -0.002 0.000 0.300 137 H C 1.847 177.139 175.328 -0.061 0.000 1.090 137 H CA 1.685 57.684 56.048 -0.082 0.000 1.327 137 H CB -0.098 29.622 29.762 -0.071 0.000 1.383 137 H HN 0.070 nan 8.280 nan 0.000 0.508 138 I N -0.787 119.711 120.570 -0.120 0.000 2.127 138 I HA -0.275 3.894 4.170 -0.002 0.000 0.241 138 I C 2.308 178.297 176.117 -0.214 0.000 1.075 138 I CA 1.236 62.451 61.300 -0.142 0.000 1.334 138 I CB -0.333 37.526 38.000 -0.235 0.000 1.040 138 I HN 0.134 nan 8.210 nan 0.000 0.405 139 V N 0.729 120.338 119.914 -0.507 0.000 2.343 139 V HA -0.295 3.824 4.120 -0.002 0.000 0.247 139 V C 2.097 178.151 176.094 -0.068 0.000 1.051 139 V CA 1.977 63.938 62.300 -0.565 0.000 1.036 139 V CB -0.727 30.747 31.823 -0.582 0.000 0.654 139 V HN 0.398 nan 8.190 nan 0.000 0.451 140 D N 0.174 120.565 120.400 -0.015 0.000 2.104 140 D HA -0.158 4.481 4.640 -0.002 0.000 0.194 140 D C 2.054 178.357 176.300 0.005 0.000 0.994 140 D CA 1.516 55.530 54.000 0.024 0.000 0.830 140 D CB -0.264 40.547 40.800 0.018 0.000 0.959 140 D HN 0.406 nan 8.370 nan 0.000 0.452 141 I N -0.050 120.490 120.570 -0.051 0.000 2.226 141 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 141 I C 2.148 178.293 176.117 0.046 0.000 1.100 141 I CA 0.734 62.006 61.300 -0.047 0.000 1.374 141 I CB -0.219 37.713 38.000 -0.113 0.000 1.057 141 I HN -0.103 nan 8.210 nan 0.000 0.413 142 F N 1.135 121.092 119.950 0.013 0.000 2.095 142 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 142 F C 2.702 178.549 175.800 0.079 0.000 1.104 142 F CA 1.576 59.641 58.000 0.108 0.000 1.232 142 F CB -0.551 38.672 39.000 0.373 0.000 0.987 142 F HN -0.095 nan 8.300 nan 0.000 0.475 143 R N -0.306 120.342 120.500 0.246 0.000 2.092 143 R HA -0.074 4.265 4.340 -0.002 0.000 0.231 143 R C 2.372 178.707 176.300 0.058 0.000 1.119 143 R CA 1.071 57.254 56.100 0.138 0.000 0.970 143 R CB -0.747 29.614 30.300 0.103 0.000 0.864 143 R HN 0.257 nan 8.270 nan 0.000 0.440 144 A N 1.274 124.111 122.820 0.030 0.000 2.019 144 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 144 A C 1.447 179.015 177.584 -0.028 0.000 1.164 144 A CA 1.217 53.251 52.037 -0.005 0.000 0.644 144 A CB -0.210 18.779 19.000 -0.019 0.000 0.805 144 A HN 0.273 nan 8.150 nan 0.000 0.449 145 N N -0.989 117.682 118.700 -0.048 0.000 2.268 145 N HA 0.166 4.905 4.740 -0.002 0.000 0.204 145 N C 0.980 176.450 175.510 -0.067 0.000 1.124 145 N CA 0.799 53.796 53.050 -0.088 0.000 0.838 145 N CB 0.572 38.954 38.487 -0.175 0.000 0.994 145 N HN 0.586 nan 8.380 nan 0.000 0.489 146 G N 0.992 109.781 108.800 -0.019 0.000 2.148 146 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.254 146 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.254 146 G C 0.433 175.338 174.900 0.010 0.000 0.981 146 G CA 0.240 45.337 45.100 -0.006 0.000 0.670 146 G HN 0.461 nan 8.290 nan 0.000 0.528 147 A N 0.969 123.813 122.820 0.041 0.000 3.074 147 A HA 0.605 4.924 4.320 -0.002 0.000 0.251 147 A C 1.744 179.415 177.584 0.145 0.000 1.695 147 A CA 1.390 53.472 52.037 0.076 0.000 1.343 147 A CB -0.658 18.402 19.000 0.100 0.000 1.078 147 A HN 1.303 nan 8.150 nan 0.000 0.644 148 T N -1.458 113.150 114.554 0.090 0.000 3.148 148 T HA -0.098 4.251 4.350 -0.002 0.000 0.253 148 T C 1.279 176.015 174.700 0.060 0.000 1.134 148 T CA 0.671 62.827 62.100 0.093 0.000 1.051 148 T CB -0.453 68.453 68.868 0.064 0.000 0.959 148 T HN 0.679 nan 8.240 nan 0.000 0.525 149 N N 1.471 120.192 118.700 0.036 0.000 2.512 149 N HA -0.036 4.703 4.740 -0.002 0.000 0.183 149 N C 0.197 175.716 175.510 0.015 0.000 1.073 149 N CA 0.151 53.215 53.050 0.023 0.000 0.911 149 N CB -0.372 38.108 38.487 -0.011 0.000 0.964 149 N HN 0.331 nan 8.380 nan 0.000 0.447 150 V N 1.990 121.885 119.914 -0.032 0.000 2.406 150 V HA 0.179 4.298 4.120 -0.002 0.000 0.272 150 V C 0.159 176.011 176.094 -0.405 0.000 1.043 150 V CA -0.619 61.544 62.300 -0.227 0.000 0.915 150 V CB 1.233 32.866 31.823 -0.316 0.000 0.988 150 V HN 0.089 nan 8.190 nan 0.000 0.466 151 K N 4.012 124.213 120.400 -0.333 0.000 2.185 151 K HA 0.384 4.703 4.320 -0.002 0.000 0.269 151 K C -1.029 175.311 176.600 -0.433 0.000 0.987 151 K CA -0.289 55.839 56.287 -0.264 0.000 0.865 151 K CB 1.676 34.156 32.500 -0.034 0.000 1.090 151 K HN 0.591 nan 8.250 nan 0.000 0.450 152 W N 1.777 123.132 121.300 0.091 0.000 2.361 152 W HA 0.327 4.986 4.660 -0.001 0.000 0.309 152 W C -0.118 176.556 176.519 0.259 0.000 1.122 152 W CA -0.818 56.623 57.345 0.161 0.000 1.208 152 W CB 1.190 30.779 29.460 0.214 0.000 1.246 152 W HN 0.054 nan 8.180 nan 0.000 0.490 153 V N 5.824 126.036 119.914 0.497 0.000 2.334 153 V HA 0.220 4.339 4.120 -0.002 0.000 0.281 153 V C -0.279 176.169 176.094 0.591 0.000 1.016 153 V CA -1.036 61.526 62.300 0.438 0.000 0.832 153 V CB 0.114 32.091 31.823 0.256 0.000 0.999 153 V HN 0.358 nan 8.190 nan 0.000 0.439 154 F N 5.604 125.807 119.950 0.423 0.000 2.418 154 F HA 0.474 5.000 4.527 -0.002 0.000 0.341 154 F C 0.296 176.297 175.800 0.335 0.000 1.120 154 F CA 0.175 58.391 58.000 0.360 0.000 1.232 154 F CB 0.648 39.776 39.000 0.214 0.000 1.175 154 F HN 0.572 nan 8.300 nan 0.000 0.569 155 N N 3.801 122.132 118.700 -0.614 0.000 2.277 155 N HA 0.583 5.322 4.740 -0.002 0.000 0.286 155 N C -2.056 173.219 175.510 -0.392 0.000 1.140 155 N CA -0.515 52.381 53.050 -0.257 0.000 0.799 155 N CB 2.383 40.956 38.487 0.143 0.000 1.596 155 N HN 0.609 nan 8.380 nan 0.000 0.473 156 V N 0.280 120.161 119.914 -0.054 0.000 2.876 156 V HA 0.566 4.685 4.120 -0.002 0.000 0.312 156 V C -0.012 176.206 176.094 0.206 0.000 1.085 156 V CA -1.089 61.283 62.300 0.120 0.000 0.945 156 V CB 1.606 33.589 31.823 0.266 0.000 1.017 156 V HN 0.760 nan 8.190 nan 0.000 0.428 157 N N 1.380 120.212 118.700 0.221 0.000 2.482 157 N HA 0.060 4.799 4.740 -0.002 0.000 0.260 157 N C 1.424 177.089 175.510 0.257 0.000 1.236 157 N CA 0.261 53.468 53.050 0.261 0.000 0.938 157 N CB 1.575 40.236 38.487 0.289 0.000 1.128 157 N HN 1.138 nan 8.380 nan 0.000 0.448 158 C N 0.567 119.963 119.300 0.159 0.000 2.419 158 C HA 0.067 4.526 4.460 -0.002 0.000 0.281 158 C C 0.223 175.352 174.990 0.233 0.000 1.336 158 C CA 0.062 59.122 59.018 0.071 0.000 1.770 158 C CB -0.764 26.835 27.740 -0.234 0.000 1.929 158 C HN 0.542 nan 8.230 nan 0.000 0.509 159 D N 1.045 121.566 120.400 0.201 0.000 2.481 159 D HA 0.292 4.931 4.640 -0.002 0.000 0.244 159 D C -1.043 175.276 176.300 0.032 0.000 1.057 159 D CA -0.235 53.843 54.000 0.131 0.000 0.848 159 D CB 0.736 41.581 40.800 0.075 0.000 1.388 159 D HN 0.259 nan 8.370 nan 0.000 0.475 160 N N 0.510 119.127 118.700 -0.138 0.000 2.442 160 N HA 0.219 4.958 4.740 -0.002 0.000 0.265 160 N C -0.691 174.721 175.510 -0.164 0.000 1.138 160 N CA -0.029 52.887 53.050 -0.222 0.000 0.956 160 N CB 1.408 39.692 38.487 -0.339 0.000 1.067 160 N HN 0.107 nan 8.380 nan 0.000 0.474 161 V N 0.844 120.643 119.914 -0.190 0.000 2.443 161 V HA 0.796 4.915 4.120 -0.002 0.000 0.293 161 V C 0.507 176.463 176.094 -0.229 0.000 1.021 161 V CA -0.640 61.562 62.300 -0.163 0.000 0.848 161 V CB 0.969 32.768 31.823 -0.040 0.000 0.998 161 V HN 0.936 nan 8.190 nan 0.000 0.424 162 G N 4.196 112.886 108.800 -0.184 0.000 2.570 162 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.686 162 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.686 162 G C -0.848 173.952 174.900 -0.167 0.000 1.257 162 G CA -0.995 43.995 45.100 -0.185 0.000 0.846 162 G HN 0.620 nan 8.290 nan 0.000 0.627 163 N N 0.578 119.191 118.700 -0.145 0.000 2.492 163 N HA 0.400 5.140 4.740 -0.002 0.000 0.262 163 N C 1.464 176.897 175.510 -0.128 0.000 1.202 163 N CA 1.648 54.624 53.050 -0.122 0.000 0.926 163 N CB 1.180 39.605 38.487 -0.104 0.000 1.078 163 N HN 2.200 nan 8.380 nan 0.000 0.454 164 G N 0.653 109.385 108.800 -0.114 0.000 2.179 164 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.260 164 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.260 164 G C 0.314 175.136 174.900 -0.129 0.000 0.977 164 G CA 0.703 45.739 45.100 -0.105 0.000 0.641 164 G HN 0.795 nan 8.290 nan 0.000 0.533 165 T N -0.828 113.626 114.554 -0.167 0.000 2.909 165 T HA 0.759 5.109 4.350 -0.002 0.000 0.289 165 T C 0.204 174.789 174.700 -0.191 0.000 1.005 165 T CA 0.622 62.594 62.100 -0.213 0.000 1.084 165 T CB 2.097 70.805 68.868 -0.266 0.000 0.975 165 T HN 1.824 nan 8.240 nan 0.000 0.509 166 S N 1.073 116.673 115.700 -0.167 0.000 2.615 166 S HA 0.399 4.868 4.470 -0.002 0.000 0.269 166 S C -0.216 174.384 174.600 -0.001 0.000 1.161 166 S CA -0.931 57.178 58.200 -0.151 0.000 0.817 166 S CB 0.503 63.677 63.200 -0.043 0.000 1.131 166 S HN 0.548 nan 8.310 nan 0.000 0.467 167 Y N 0.367 120.740 120.300 0.122 0.000 2.263 167 Y HA 0.305 4.854 4.550 -0.001 0.000 0.292 167 Y C 1.713 177.743 175.900 0.215 0.000 1.130 167 Y CA 0.996 59.206 58.100 0.182 0.000 1.179 167 Y CB -0.217 38.303 38.460 0.101 0.000 0.998 167 Y HN 0.526 nan 8.280 nan 0.000 0.532 168 L N -2.101 119.271 121.223 0.248 0.000 2.966 168 L HA 0.311 4.650 4.340 -0.002 0.000 0.262 168 L C 2.217 179.130 176.870 0.073 0.000 1.165 168 L CA 0.363 55.251 54.840 0.080 0.000 0.978 168 L CB 0.001 42.045 42.059 -0.025 0.000 1.337 168 L HN 0.109 nan 8.230 nan 0.000 0.563 169 G N 0.581 109.474 108.800 0.154 0.000 2.432 169 G HA2 -0.259 3.701 3.960 -0.002 0.000 0.219 169 G HA3 -0.259 3.701 3.960 -0.002 0.000 0.219 169 G C 1.275 176.261 174.900 0.143 0.000 1.135 169 G CA 0.907 46.079 45.100 0.120 0.000 0.767 169 G HN 0.589 nan 8.290 nan 0.000 0.550 170 H N -1.939 117.152 119.070 0.034 0.000 2.517 170 H HA 0.142 4.697 4.556 -0.002 0.000 0.282 170 H C -0.173 175.220 175.328 0.109 0.000 1.023 170 H CA -1.058 54.992 56.048 0.003 0.000 1.169 170 H CB -0.747 28.812 29.762 -0.338 0.000 1.454 170 H HN 0.266 nan 8.280 nan 0.000 0.556 171 Y N 5.109 125.163 120.300 -0.411 0.000 2.544 171 Y HA 0.157 4.706 4.550 -0.001 0.000 0.330 171 Y C -1.473 174.156 175.900 -0.452 0.000 1.136 171 Y CA -2.521 55.126 58.100 -0.754 0.000 1.417 171 Y CB 1.197 39.189 38.460 -0.779 0.000 1.229 171 Y HN 0.050 nan 8.280 nan 0.000 0.532 172 P HA 0.232 nan 4.420 nan 0.000 0.255 172 P C -0.237 176.671 177.300 -0.654 0.000 1.248 172 P CA 0.933 63.596 63.100 -0.728 0.000 0.807 172 P CB 0.296 31.519 31.700 -0.796 0.000 1.150 173 G N 1.071 109.239 108.800 -1.052 0.000 2.674 173 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.686 173 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.686 173 G C -0.171 174.553 174.900 -0.295 0.000 1.195 173 G CA -0.417 44.427 45.100 -0.426 0.000 0.776 173 G HN -0.112 nan 8.290 nan 0.000 0.654 174 D N 0.121 120.519 120.400 -0.003 0.000 2.221 174 D HA -0.099 4.540 4.640 -0.002 0.000 0.204 174 D C 2.129 178.399 176.300 -0.050 0.000 0.982 174 D CA 1.442 55.461 54.000 0.031 0.000 0.857 174 D CB 0.038 40.867 40.800 0.049 0.000 0.934 174 D HN 0.475 nan 8.370 nan 0.000 0.475 175 N N -0.879 117.761 118.700 -0.100 0.000 2.573 175 N HA -0.137 4.602 4.740 -0.002 0.000 0.187 175 N C 0.201 175.400 175.510 -0.519 0.000 1.107 175 N CA 0.729 53.605 53.050 -0.289 0.000 0.918 175 N CB -0.014 38.248 38.487 -0.375 0.000 0.966 175 N HN 0.219 nan 8.380 nan 0.000 0.448 176 Y N -1.635 118.601 120.300 -0.108 0.000 2.527 176 Y HA 0.412 4.961 4.550 -0.002 0.000 0.247 176 Y C -0.434 175.486 175.900 0.034 0.000 1.138 176 Y CA -0.409 57.640 58.100 -0.086 0.000 1.228 176 Y CB 0.979 39.357 38.460 -0.137 0.000 1.252 176 Y HN -0.188 nan 8.280 nan 0.000 0.531 177 V N 0.496 120.485 119.914 0.125 0.000 2.638 177 V HA 0.220 4.339 4.120 -0.002 0.000 0.306 177 V C -0.265 175.901 176.094 0.121 0.000 1.052 177 V CA -0.774 61.646 62.300 0.200 0.000 0.885 177 V CB 2.292 34.166 31.823 0.086 0.000 0.999 177 V HN 0.135 nan 8.190 nan 0.000 0.424 178 D N 1.871 122.339 120.400 0.113 0.000 2.323 178 D HA 0.123 4.762 4.640 -0.002 0.000 0.218 178 D C -0.564 175.439 176.300 -0.495 0.000 0.973 178 D CA 1.341 55.216 54.000 -0.210 0.000 0.890 178 D CB 0.779 41.415 40.800 -0.272 0.000 1.011 178 D HN 0.522 nan 8.370 nan 0.000 0.499 179 Y N 0.061 120.371 120.300 0.016 0.000 2.492 179 Y HA 0.240 4.789 4.550 -0.002 0.000 0.346 179 Y C 0.527 176.516 175.900 0.148 0.000 0.997 179 Y CA -1.090 57.002 58.100 -0.013 0.000 1.025 179 Y CB 1.814 40.158 38.460 -0.193 0.000 1.263 179 Y HN -0.289 nan 8.280 nan 0.000 0.454 180 T N -1.114 113.628 114.554 0.313 0.000 2.912 180 T HA 0.867 5.216 4.350 -0.002 0.000 0.280 180 T C -0.168 174.694 174.700 0.271 0.000 0.989 180 T CA -0.452 61.870 62.100 0.370 0.000 0.995 180 T CB 1.574 70.639 68.868 0.328 0.000 1.077 180 T HN 0.841 nan 8.240 nan 0.000 0.531 181 S N -0.299 115.544 115.700 0.239 0.000 2.567 181 S HA 0.687 5.156 4.470 -0.002 0.000 0.270 181 S C -1.508 173.196 174.600 0.173 0.000 1.152 181 S CA -1.124 57.184 58.200 0.180 0.000 0.835 181 S CB 0.716 64.014 63.200 0.164 0.000 1.115 181 S HN 0.866 nan 8.310 nan 0.000 0.459 182 I N 1.146 121.833 120.570 0.195 0.000 2.647 182 I HA 0.522 4.691 4.170 -0.002 0.000 0.295 182 I C -1.473 174.835 176.117 0.318 0.000 1.078 182 I CA -0.680 60.774 61.300 0.257 0.000 1.048 182 I CB 2.252 40.459 38.000 0.345 0.000 1.239 182 I HN 0.535 nan 8.210 nan 0.000 0.421 183 D N 3.433 124.019 120.400 0.310 0.000 2.248 183 D HA 0.765 5.404 4.640 -0.002 0.000 0.246 183 D C -0.216 176.167 176.300 0.138 0.000 1.027 183 D CA -0.107 54.068 54.000 0.292 0.000 0.853 183 D CB 2.317 43.329 40.800 0.353 0.000 1.243 183 D HN 0.825 nan 8.370 nan 0.000 0.462 184 G N 0.512 109.284 108.800 -0.047 0.000 2.702 184 G HA2 0.512 4.471 3.960 -0.002 0.000 0.296 184 G HA3 0.512 4.471 3.960 -0.002 0.000 0.296 184 G C -2.034 172.536 174.900 -0.549 0.000 1.463 184 G CA -0.637 44.219 45.100 -0.407 0.000 0.890 184 G HN 0.270 nan 8.290 nan 0.000 0.534 185 Y N 0.108 120.188 120.300 -0.366 0.000 2.477 185 Y HA 0.483 5.033 4.550 -0.001 0.000 0.347 185 Y C 0.042 175.711 175.900 -0.385 0.000 0.981 185 Y CA -1.067 56.669 58.100 -0.607 0.000 1.033 185 Y CB 2.708 40.379 38.460 -1.315 0.000 1.245 185 Y HN 0.546 nan 8.280 nan 0.000 0.455 186 N N 1.926 120.442 118.700 -0.308 0.000 2.469 186 N HA 0.066 4.805 4.740 -0.002 0.000 0.239 186 N C -0.464 174.930 175.510 -0.192 0.000 1.053 186 N CA -0.459 52.409 53.050 -0.304 0.000 0.937 186 N CB 0.321 38.319 38.487 -0.815 0.000 1.163 186 N HN 0.663 nan 8.380 nan 0.000 0.509 187 W N 3.474 124.805 121.300 0.051 0.000 2.800 187 W HA 0.247 4.906 4.660 -0.001 0.000 0.249 187 W C 1.774 178.250 176.519 -0.071 0.000 1.294 187 W CA 0.686 58.080 57.345 0.081 0.000 1.402 187 W CB -0.385 29.098 29.460 0.039 0.000 1.126 187 W HN 0.776 nan 8.180 nan 0.000 0.652 188 G N 0.865 109.724 108.800 0.097 0.000 2.574 188 G HA2 -0.413 3.546 3.960 -0.002 0.000 0.282 188 G HA3 -0.413 3.546 3.960 -0.002 0.000 0.282 188 G C 0.761 175.773 174.900 0.186 0.000 1.257 188 G CA 1.350 46.611 45.100 0.268 0.000 0.956 188 G HN 0.370 nan 8.290 nan 0.000 0.560 189 T N -2.431 112.215 114.554 0.153 0.000 3.223 189 T HA 0.395 4.744 4.350 -0.002 0.000 0.259 189 T C 1.907 176.569 174.700 -0.064 0.000 1.015 189 T CA 1.347 63.463 62.100 0.028 0.000 0.908 189 T CB -0.170 68.725 68.868 0.046 0.000 1.054 189 T HN 1.528 nan 8.240 nan 0.000 0.567 190 T N -1.300 113.208 114.554 -0.077 0.000 3.055 190 T HA 0.068 4.417 4.350 -0.002 0.000 0.265 190 T C 0.702 175.269 174.700 -0.223 0.000 1.111 190 T CA 0.195 62.224 62.100 -0.119 0.000 1.118 190 T CB -0.118 68.692 68.868 -0.096 0.000 0.909 190 T HN 0.289 nan 8.240 nan 0.000 0.501 191 Q N 1.736 121.277 119.800 -0.431 0.000 2.282 191 Q HA 0.409 4.748 4.340 -0.002 0.000 0.260 191 Q C 1.150 176.809 176.000 -0.568 0.000 0.964 191 Q CA -0.011 55.372 55.803 -0.700 0.000 0.880 191 Q CB 1.886 29.613 28.738 -1.685 0.000 1.286 191 Q HN 0.477 nan 8.270 nan 0.000 0.445 192 S N 1.322 116.817 115.700 -0.342 0.000 2.469 192 S HA -0.088 4.381 4.470 -0.002 0.000 0.238 192 S C 1.113 175.660 174.600 -0.088 0.000 0.998 192 S CA 0.424 58.524 58.200 -0.167 0.000 0.957 192 S CB -0.334 62.819 63.200 -0.078 0.000 0.764 192 S HN 0.824 nan 8.310 nan 0.000 0.514 193 W N 1.542 122.778 121.300 -0.107 0.000 3.216 193 W HA 0.415 5.074 4.660 -0.002 0.000 0.247 193 W C 0.888 177.349 176.519 -0.096 0.000 1.326 193 W CA -0.183 57.092 57.345 -0.117 0.000 1.564 193 W CB -1.486 27.872 29.460 -0.170 0.000 1.113 193 W HN 0.512 nan 8.180 nan 0.000 0.722 194 G N 2.122 110.873 108.800 -0.083 0.000 2.171 194 G HA2 -0.298 3.662 3.960 -0.002 0.000 0.238 194 G HA3 -0.298 3.662 3.960 -0.002 0.000 0.238 194 G C 0.282 175.128 174.900 -0.090 0.000 1.039 194 G CA 0.143 45.217 45.100 -0.044 0.000 0.759 194 G HN 0.553 nan 8.290 nan 0.000 0.501 195 S N -0.997 114.440 115.700 -0.439 0.000 2.584 195 S HA 0.623 5.092 4.470 -0.002 0.000 0.270 195 S C 0.124 174.681 174.600 -0.071 0.000 1.346 195 S CA 0.189 58.154 58.200 -0.391 0.000 1.018 195 S CB 1.631 64.314 63.200 -0.862 0.000 0.899 195 S HN 0.669 nan 8.310 nan 0.000 0.542 196 Q N 0.229 120.077 119.800 0.080 0.000 2.451 196 Q HA 0.315 4.654 4.340 -0.002 0.000 0.281 196 Q C -1.063 175.089 176.000 0.253 0.000 1.099 196 Q CA -0.781 55.123 55.803 0.167 0.000 0.806 196 Q CB 1.427 30.269 28.738 0.173 0.000 1.419 196 Q HN 0.843 nan 8.270 nan 0.000 0.427 197 W N 2.469 123.841 121.300 0.119 0.000 2.264 197 W HA 0.034 4.692 4.660 -0.003 0.000 0.331 197 W C -0.904 175.744 176.519 0.214 0.000 1.364 197 W CA 0.965 58.406 57.345 0.159 0.000 1.253 197 W CB 0.678 30.223 29.460 0.143 0.000 1.215 197 W HN 0.626 nan 8.180 nan 0.000 0.561 198 Q N 3.832 123.608 119.800 -0.040 0.000 2.347 198 Q HA 0.171 4.510 4.340 -0.002 0.000 0.271 198 Q C 0.026 176.179 176.000 0.255 0.000 1.064 198 Q CA -0.608 55.287 55.803 0.154 0.000 0.800 198 Q CB 2.427 31.260 28.738 0.159 0.000 1.304 198 Q HN 0.486 nan 8.270 nan 0.000 0.438 199 S N 0.798 116.711 115.700 0.354 0.000 2.608 199 S HA 0.140 4.609 4.470 -0.002 0.000 0.261 199 S C 0.753 175.527 174.600 0.290 0.000 1.314 199 S CA -0.497 57.908 58.200 0.342 0.000 0.992 199 S CB 0.395 63.733 63.200 0.229 0.000 0.935 199 S HN 0.694 nan 8.310 nan 0.000 0.564 200 F N 1.070 120.898 119.950 -0.205 0.000 2.091 200 F HA -0.188 4.340 4.527 0.001 0.000 0.299 200 F C 2.104 177.971 175.800 0.112 0.000 1.103 200 F CA 2.335 60.272 58.000 -0.105 0.000 1.228 200 F CB -0.417 38.260 39.000 -0.538 0.000 0.984 200 F HN 0.658 nan 8.300 nan 0.000 0.477 201 D N -0.024 120.535 120.400 0.266 0.000 2.104 201 D HA -0.208 4.431 4.640 -0.002 0.000 0.194 201 D C 2.215 178.619 176.300 0.173 0.000 0.994 201 D CA 1.531 55.695 54.000 0.274 0.000 0.830 201 D CB -0.375 40.578 40.800 0.255 0.000 0.959 201 D HN 0.492 nan 8.370 nan 0.000 0.452 202 Q N -0.052 119.840 119.800 0.153 0.000 2.135 202 Q HA -0.109 4.230 4.340 -0.002 0.000 0.204 202 Q C 2.359 178.396 176.000 0.063 0.000 0.981 202 Q CA 0.808 56.688 55.803 0.127 0.000 0.856 202 Q CB 0.155 28.989 28.738 0.159 0.000 0.902 202 Q HN 0.166 nan 8.270 nan 0.000 0.425 203 V N -0.520 119.390 119.914 -0.007 0.000 2.283 203 V HA -0.190 3.929 4.120 -0.002 0.000 0.243 203 V C 1.487 177.345 176.094 -0.394 0.000 1.039 203 V CA 1.720 63.881 62.300 -0.232 0.000 1.016 203 V CB -0.323 31.274 31.823 -0.377 0.000 0.650 203 V HN 0.276 nan 8.190 nan 0.000 0.449 204 F N 0.323 120.131 119.950 -0.238 0.000 2.714 204 F HA 0.050 4.576 4.527 -0.001 0.000 0.294 204 F C 2.561 178.393 175.800 0.052 0.000 1.120 204 F CA 0.718 58.584 58.000 -0.223 0.000 1.398 204 F CB -0.356 38.222 39.000 -0.704 0.000 1.120 204 F HN 0.177 nan 8.300 nan 0.000 0.589 205 S N 0.556 116.410 115.700 0.256 0.000 2.368 205 S HA -0.199 4.270 4.470 -0.002 0.000 0.225 205 S C 2.074 176.785 174.600 0.185 0.000 1.030 205 S CA 0.956 59.320 58.200 0.273 0.000 0.999 205 S CB -0.453 62.863 63.200 0.194 0.000 0.844 205 S HN 0.339 nan 8.310 nan 0.000 0.459 206 R N 1.604 122.176 120.500 0.121 0.000 2.066 206 R HA 0.149 4.488 4.340 -0.002 0.000 0.232 206 R C 2.827 179.053 176.300 -0.122 0.000 1.131 206 R CA 1.326 57.476 56.100 0.083 0.000 0.955 206 R CB -0.839 29.568 30.300 0.178 0.000 0.851 206 R HN 0.560 nan 8.270 nan 0.000 0.432 207 A N 0.245 122.910 122.820 -0.258 0.000 1.902 207 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 207 A C 2.006 179.440 177.584 -0.250 0.000 1.181 207 A CA 1.215 52.851 52.037 -0.669 0.000 0.623 207 A CB -0.725 18.073 19.000 -0.337 0.000 0.818 207 A HN 0.471 nan 8.150 nan 0.000 0.443 208 Y N 0.549 120.811 120.300 -0.063 0.000 2.181 208 Y HA -0.252 4.297 4.550 -0.000 0.000 0.288 208 Y C 2.503 178.370 175.900 -0.056 0.000 1.146 208 Y CA 2.326 60.441 58.100 0.025 0.000 1.164 208 Y CB -0.376 38.207 38.460 0.204 0.000 0.982 208 Y HN 0.438 nan 8.280 nan 0.000 0.515 209 Q N -0.278 119.514 119.800 -0.013 0.000 2.124 209 Q HA -0.199 4.140 4.340 -0.002 0.000 0.202 209 Q C 2.508 178.409 176.000 -0.165 0.000 0.977 209 Q CA 1.498 57.246 55.803 -0.092 0.000 0.850 209 Q CB -0.358 28.381 28.738 0.001 0.000 0.901 209 Q HN 0.622 nan 8.270 nan 0.000 0.429 210 A N 0.743 123.456 122.820 -0.178 0.000 1.873 210 A HA -0.139 4.180 4.320 -0.002 0.000 0.215 210 A C 2.008 179.474 177.584 -0.197 0.000 1.186 210 A CA 1.072 53.020 52.037 -0.149 0.000 0.616 210 A CB -0.635 18.291 19.000 -0.124 0.000 0.823 210 A HN 0.299 nan 8.150 nan 0.000 0.442 211 L N -0.771 120.309 121.223 -0.240 0.000 2.275 211 L HA -0.111 4.228 4.340 -0.002 0.000 0.215 211 L C 2.849 179.540 176.870 -0.298 0.000 1.119 211 L CA 0.727 55.432 54.840 -0.225 0.000 0.790 211 L CB -0.456 41.525 42.059 -0.130 0.000 0.919 211 L HN 0.444 nan 8.230 nan 0.000 0.443 212 A N -0.904 121.660 122.820 -0.428 0.000 2.172 212 A HA -0.094 4.225 4.320 -0.002 0.000 0.216 212 A C 2.293 179.729 177.584 -0.248 0.000 1.154 212 A CA 1.223 52.998 52.037 -0.437 0.000 0.701 212 A CB -0.290 18.349 19.000 -0.602 0.000 0.789 212 A HN 0.327 nan 8.150 nan 0.000 0.465 213 S N -0.486 115.086 115.700 -0.213 0.000 2.603 213 S HA 0.253 4.722 4.470 -0.002 0.000 0.220 213 S C 0.414 174.910 174.600 -0.173 0.000 0.967 213 S CA 0.092 58.195 58.200 -0.162 0.000 0.920 213 S CB -0.324 62.794 63.200 -0.137 0.000 0.773 213 S HN 0.486 nan 8.310 nan 0.000 0.529 214 I N 2.141 122.586 120.570 -0.209 0.000 2.412 214 I HA 0.237 4.406 4.170 -0.002 0.000 0.296 214 I C -0.104 175.930 176.117 -0.137 0.000 0.987 214 I CA -0.572 60.600 61.300 -0.213 0.000 1.180 214 I CB 1.237 39.025 38.000 -0.353 0.000 1.340 214 I HN -0.050 nan 8.210 nan 0.000 0.455 215 N N 6.995 125.638 118.700 -0.095 0.000 3.303 215 N HA 0.138 4.877 4.740 -0.002 0.000 0.304 215 N C -0.664 174.815 175.510 -0.052 0.000 1.302 215 N CA 0.072 53.084 53.050 -0.064 0.000 1.213 215 N CB 0.195 38.653 38.487 -0.049 0.000 1.481 215 N HN 0.390 nan 8.380 nan 0.000 0.546 216 K N 0.994 121.363 120.400 -0.051 0.000 2.469 216 K HA 0.496 4.815 4.320 -0.002 0.000 0.254 216 K C -2.598 173.996 176.600 -0.010 0.000 0.939 216 K CA -1.656 54.606 56.287 -0.041 0.000 0.812 216 K CB 2.572 35.067 32.500 -0.009 0.000 1.301 216 K HN 0.003 nan 8.250 nan 0.000 0.433 217 P HA 0.299 nan 4.420 nan 0.000 0.272 217 P C -0.362 177.050 177.300 0.188 0.000 1.223 217 P CA -0.186 62.976 63.100 0.104 0.000 0.784 217 P CB 0.698 32.485 31.700 0.146 0.000 0.923 218 I N 2.192 122.876 120.570 0.189 0.000 2.474 218 I HA 0.416 4.585 4.170 -0.002 0.000 0.294 218 I C 0.340 176.550 176.117 0.154 0.000 1.005 218 I CA -0.986 60.425 61.300 0.185 0.000 1.113 218 I CB 1.585 39.704 38.000 0.199 0.000 1.289 218 I HN 0.124 nan 8.210 nan 0.000 0.436 219 I N 5.786 126.426 120.570 0.117 0.000 2.441 219 I HA 0.322 4.491 4.170 -0.002 0.000 0.295 219 I C -0.311 175.836 176.117 0.049 0.000 0.994 219 I CA -0.815 60.522 61.300 0.061 0.000 1.144 219 I CB 1.975 39.986 38.000 0.019 0.000 1.314 219 I HN 0.293 nan 8.210 nan 0.000 0.445 220 I N 5.597 126.146 120.570 -0.036 0.000 2.278 220 I HA 0.136 4.305 4.170 -0.002 0.000 0.296 220 I C 1.325 177.466 176.117 0.040 0.000 1.121 220 I CA 0.303 61.533 61.300 -0.117 0.000 1.267 220 I CB 0.357 38.053 38.000 -0.507 0.000 1.447 220 I HN 0.740 nan 8.210 nan 0.000 0.509 221 A N 6.220 129.111 122.820 0.117 0.000 2.016 221 A HA 0.035 4.354 4.320 -0.002 0.000 0.217 221 A C 0.741 178.469 177.584 0.240 0.000 1.162 221 A CA 0.847 52.961 52.037 0.127 0.000 0.662 221 A CB 0.123 19.188 19.000 0.108 0.000 0.812 221 A HN 0.698 nan 8.150 nan 0.000 0.450 222 E N -1.324 119.047 120.200 0.284 0.000 2.291 222 E HA 0.549 4.898 4.350 -0.002 0.000 0.276 222 E C -1.386 175.277 176.600 0.106 0.000 0.896 222 E CA -0.512 56.058 56.400 0.284 0.000 0.774 222 E CB 1.866 31.741 29.700 0.291 0.000 1.227 222 E HN 0.457 nan 8.360 nan 0.000 0.413 223 F N 0.536 120.268 119.950 -0.363 0.000 2.654 223 F HA 0.920 5.445 4.527 -0.003 0.000 0.308 223 F C -1.426 173.678 175.800 -1.160 0.000 1.108 223 F CA -0.814 56.788 58.000 -0.663 0.000 0.957 223 F CB 1.473 40.429 39.000 -0.074 0.000 1.309 223 F HN 0.605 nan 8.300 nan 0.000 0.446 224 A N 1.297 123.257 122.820 -1.433 0.000 2.515 224 A HA 0.748 5.067 4.320 -0.002 0.000 0.292 224 A C -1.768 175.262 177.584 -0.923 0.000 1.065 224 A CA -0.337 50.671 52.037 -1.715 0.000 0.641 224 A CB 1.190 19.489 19.000 -1.169 0.000 1.306 224 A HN 1.275 nan 8.150 nan 0.000 0.441 225 S N -0.751 114.646 115.700 -0.504 0.000 2.548 225 S HA 0.743 5.212 4.470 -0.002 0.000 0.286 225 S C 0.109 174.716 174.600 0.012 0.000 1.098 225 S CA 0.208 58.068 58.200 -0.567 0.000 0.930 225 S CB 1.397 63.875 63.200 -1.202 0.000 1.070 225 S HN 2.223 nan 8.310 nan 0.000 0.480 226 A N 2.507 125.270 122.820 -0.094 0.000 2.366 226 A HA 0.412 4.731 4.320 -0.002 0.000 0.250 226 A C 0.977 178.617 177.584 0.094 0.000 1.099 226 A CA -0.024 51.956 52.037 -0.094 0.000 0.794 226 A CB 0.038 18.968 19.000 -0.117 0.000 1.056 226 A HN 0.923 nan 8.150 nan 0.000 0.499 227 E N -0.440 119.833 120.200 0.123 0.000 2.250 227 E HA 0.051 4.400 4.350 -0.002 0.000 0.192 227 E C -0.001 176.743 176.600 0.239 0.000 0.986 227 E CA 0.441 56.962 56.400 0.201 0.000 0.849 227 E CB 0.060 29.816 29.700 0.093 0.000 0.797 227 E HN 0.516 nan 8.360 nan 0.000 0.482 228 I N 0.607 121.305 120.570 0.214 0.000 2.331 228 I HA 0.263 4.432 4.170 -0.002 0.000 0.292 228 I C 1.247 177.508 176.117 0.239 0.000 0.998 228 I CA 0.058 61.441 61.300 0.139 0.000 1.267 228 I CB 0.586 38.618 38.000 0.054 0.000 1.386 228 I HN 0.177 nan 8.210 nan 0.000 0.476 229 G N 3.988 112.820 108.800 0.053 0.000 2.184 229 G HA2 0.018 3.977 3.960 -0.002 0.000 0.206 229 G HA3 0.018 3.977 3.960 -0.002 0.000 0.206 229 G C 0.293 174.862 174.900 -0.553 0.000 0.995 229 G CA -0.148 44.947 45.100 -0.008 0.000 0.651 229 G HN 1.268 nan 8.290 nan 0.000 0.511 230 G N -0.796 107.394 108.800 -1.018 0.000 2.340 230 G HA2 0.489 4.448 3.960 -0.002 0.000 0.299 230 G HA3 0.489 4.448 3.960 -0.002 0.000 0.299 230 G C -1.717 172.656 174.900 -0.880 0.000 1.291 230 G CA 0.132 44.231 45.100 -1.669 0.000 0.841 230 G HN 0.804 nan 8.290 nan 0.000 0.500 231 N N 0.347 118.774 118.700 -0.456 0.000 2.527 231 N HA 0.181 4.920 4.740 -0.002 0.000 0.236 231 N C 0.969 176.722 175.510 0.405 0.000 0.999 231 N CA -0.426 52.642 53.050 0.029 0.000 0.935 231 N CB 1.656 40.175 38.487 0.053 0.000 1.132 231 N HN 0.669 nan 8.380 nan 0.000 0.511 232 K N 3.187 123.860 120.400 0.455 0.000 2.097 232 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 232 K C 1.546 178.439 176.600 0.488 0.000 1.049 232 K CA 1.345 57.966 56.287 0.556 0.000 0.933 232 K CB 0.048 32.787 32.500 0.397 0.000 0.717 232 K HN 0.535 nan 8.250 nan 0.000 0.442 233 A N 1.765 124.785 122.820 0.334 0.000 1.865 233 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 233 A C 2.177 179.946 177.584 0.309 0.000 1.191 233 A CA 1.847 54.049 52.037 0.274 0.000 0.623 233 A CB -0.713 18.393 19.000 0.177 0.000 0.826 233 A HN 0.447 nan 8.150 nan 0.000 0.444 234 R N -1.936 118.746 120.500 0.303 0.000 2.105 234 R HA -0.224 4.115 4.340 -0.002 0.000 0.239 234 R C 2.042 178.576 176.300 0.389 0.000 1.135 234 R CA 1.865 58.137 56.100 0.287 0.000 0.967 234 R CB -0.455 29.991 30.300 0.243 0.000 0.861 234 R HN 0.722 nan 8.270 nan 0.000 0.442 235 W N 0.994 122.506 121.300 0.355 0.000 2.338 235 W HA -0.173 4.487 4.660 -0.000 0.000 0.304 235 W C 1.723 178.445 176.519 0.339 0.000 1.212 235 W CA 1.652 59.230 57.345 0.389 0.000 1.264 235 W CB -0.159 29.585 29.460 0.474 0.000 1.142 235 W HN 0.052 nan 8.180 nan 0.000 0.512 236 I N -0.252 120.765 120.570 0.744 0.000 2.179 236 I HA -0.351 3.818 4.170 -0.002 0.000 0.242 236 I C 2.371 178.688 176.117 0.333 0.000 1.088 236 I CA 1.848 63.522 61.300 0.623 0.000 1.357 236 I CB -1.016 37.312 38.000 0.547 0.000 1.051 236 I HN -0.095 nan 8.210 nan 0.000 0.409 237 T N 0.147 114.842 114.554 0.235 0.000 2.684 237 T HA -0.216 4.133 4.350 -0.002 0.000 0.267 237 T C 1.744 176.483 174.700 0.065 0.000 1.036 237 T CA 1.561 63.737 62.100 0.127 0.000 1.148 237 T CB -0.307 68.623 68.868 0.103 0.000 0.863 237 T HN 0.419 nan 8.240 nan 0.000 0.436 238 E N 0.854 121.076 120.200 0.037 0.000 2.106 238 E HA 0.001 4.350 4.350 -0.002 0.000 0.192 238 E C 2.573 179.040 176.600 -0.221 0.000 0.984 238 E CA 0.778 57.144 56.400 -0.056 0.000 0.806 238 E CB -0.206 29.479 29.700 -0.026 0.000 0.750 238 E HN 0.478 nan 8.360 nan 0.000 0.458 239 A N 0.744 123.345 122.820 -0.365 0.000 1.858 239 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 239 A C 1.874 178.988 177.584 -0.785 0.000 1.190 239 A CA 1.341 52.919 52.037 -0.766 0.000 0.617 239 A CB -0.899 17.686 19.000 -0.692 0.000 0.827 239 A HN 0.277 nan 8.150 nan 0.000 0.443 240 Y N -0.244 119.855 120.300 -0.336 0.000 2.242 240 Y HA -0.198 4.351 4.550 -0.001 0.000 0.291 240 Y C 2.531 178.274 175.900 -0.262 0.000 1.137 240 Y CA 1.651 59.580 58.100 -0.285 0.000 1.181 240 Y CB -0.335 38.027 38.460 -0.163 0.000 0.989 240 Y HN 0.491 nan 8.280 nan 0.000 0.527 241 N N -0.421 118.240 118.700 -0.066 0.000 2.120 241 N HA -0.173 4.566 4.740 -0.002 0.000 0.188 241 N C 1.827 177.268 175.510 -0.115 0.000 1.024 241 N CA 1.729 54.739 53.050 -0.066 0.000 0.852 241 N CB -0.237 38.228 38.487 -0.037 0.000 1.003 241 N HN 0.072 nan 8.380 nan 0.000 0.424 242 S N -0.029 115.546 115.700 -0.208 0.000 2.368 242 S HA -0.038 4.431 4.470 -0.002 0.000 0.225 242 S C 1.949 176.461 174.600 -0.147 0.000 1.030 242 S CA 0.908 59.020 58.200 -0.147 0.000 0.999 242 S CB -0.292 62.798 63.200 -0.183 0.000 0.844 242 S HN 0.345 nan 8.310 nan 0.000 0.459 243 I N 1.204 121.489 120.570 -0.476 0.000 2.163 243 I HA -0.230 3.939 4.170 -0.002 0.000 0.243 243 I C 2.618 178.663 176.117 -0.120 0.000 1.085 243 I CA 1.364 62.418 61.300 -0.410 0.000 1.347 243 I CB -0.253 37.376 38.000 -0.617 0.000 1.044 243 I HN 0.181 nan 8.210 nan 0.000 0.408 244 R N -0.434 120.010 120.500 -0.093 0.000 2.153 244 R HA -0.095 4.244 4.340 -0.002 0.000 0.218 244 R C 2.332 178.627 176.300 -0.008 0.000 1.072 244 R CA 1.711 57.795 56.100 -0.026 0.000 0.990 244 R CB -0.320 29.973 30.300 -0.012 0.000 0.889 244 R HN 0.433 nan 8.270 nan 0.000 0.452 245 T N -1.687 112.861 114.554 -0.010 0.000 3.040 245 T HA 0.020 4.369 4.350 -0.002 0.000 0.252 245 T C 1.510 176.208 174.700 -0.002 0.000 1.064 245 T CA 1.009 63.108 62.100 -0.001 0.000 1.110 245 T CB 0.231 69.097 68.868 -0.002 0.000 0.921 245 T HN 0.229 nan 8.240 nan 0.000 0.480 246 S N -1.083 114.621 115.700 0.006 0.000 2.787 246 S HA 0.332 4.801 4.470 -0.002 0.000 0.255 246 S C -0.208 174.217 174.600 -0.293 0.000 1.051 246 S CA -0.700 57.444 58.200 -0.093 0.000 1.124 246 S CB -0.364 62.767 63.200 -0.115 0.000 1.104 246 S HN 0.482 nan 8.310 nan 0.000 0.623 247 Y N 2.910 123.061 120.300 -0.248 0.000 2.635 247 Y HA 0.480 5.028 4.550 -0.003 0.000 0.373 247 Y C 1.028 176.861 175.900 -0.111 0.000 1.000 247 Y CA -0.977 56.850 58.100 -0.455 0.000 1.219 247 Y CB -0.006 38.112 38.460 -0.571 0.000 1.294 247 Y HN 0.222 nan 8.280 nan 0.000 0.612 248 N N 0.584 119.345 118.700 0.101 0.000 2.453 248 N HA -0.118 4.621 4.740 -0.002 0.000 0.183 248 N C 1.197 176.804 175.510 0.161 0.000 1.041 248 N CA 0.916 54.034 53.050 0.113 0.000 0.900 248 N CB 0.206 38.738 38.487 0.075 0.000 0.961 248 N HN 0.518 nan 8.380 nan 0.000 0.443 249 K N 0.743 121.305 120.400 0.271 0.000 2.432 249 K HA 0.095 4.414 4.320 -0.002 0.000 0.196 249 K C 0.265 177.002 176.600 0.228 0.000 1.038 249 K CA 0.076 56.498 56.287 0.223 0.000 0.986 249 K CB 0.417 33.022 32.500 0.175 0.000 0.782 249 K HN -0.070 nan 8.250 nan 0.000 0.485 250 V N 2.824 122.888 119.914 0.250 0.000 2.508 250 V HA -0.035 4.084 4.120 -0.002 0.000 0.281 250 V C 0.980 177.142 176.094 0.113 0.000 1.041 250 V CA 0.175 62.573 62.300 0.164 0.000 1.016 250 V CB 0.707 32.578 31.823 0.081 0.000 0.984 250 V HN 0.214 nan 8.190 nan 0.000 0.478 251 I N 2.334 122.978 120.570 0.123 0.000 4.139 251 I HA 0.732 4.901 4.170 -0.002 0.000 0.335 251 I C 0.627 176.822 176.117 0.131 0.000 1.327 251 I CA 0.185 61.564 61.300 0.133 0.000 1.112 251 I CB 0.161 38.269 38.000 0.180 0.000 1.058 251 I HN 0.477 nan 8.210 nan 0.000 0.396 252 A N 0.916 123.799 122.820 0.106 0.000 2.574 252 A HA 0.917 5.236 4.320 -0.002 0.000 0.297 252 A C -1.177 176.448 177.584 0.068 0.000 1.062 252 A CA -0.065 52.046 52.037 0.124 0.000 0.686 252 A CB 1.078 20.195 19.000 0.196 0.000 1.285 252 A HN 0.532 nan 8.150 nan 0.000 0.403 253 A N 1.117 124.009 122.820 0.119 0.000 2.332 253 A HA 0.667 4.987 4.320 -0.002 0.000 0.300 253 A C -1.083 176.746 177.584 0.409 0.000 1.153 253 A CA -0.440 51.660 52.037 0.104 0.000 0.764 253 A CB 1.074 20.076 19.000 0.003 0.000 1.174 253 A HN 1.455 nan 8.150 nan 0.000 0.467 254 V N 3.919 124.109 119.914 0.459 0.000 2.325 254 V HA 0.231 4.350 4.120 -0.002 0.000 0.280 254 V C -0.073 176.441 176.094 0.700 0.000 1.016 254 V CA -0.797 61.803 62.300 0.501 0.000 0.818 254 V CB 0.869 32.861 31.823 0.282 0.000 1.019 254 V HN 0.928 nan 8.190 nan 0.000 0.434 255 W N 5.012 126.599 121.300 0.478 0.000 2.112 255 W HA 0.320 4.980 4.660 -0.001 0.000 0.349 255 W C -0.823 175.915 176.519 0.365 0.000 1.289 255 W CA -0.332 57.156 57.345 0.238 0.000 1.256 255 W CB 0.969 30.507 29.460 0.130 0.000 1.148 255 W HN 0.523 nan 8.180 nan 0.000 0.590 256 F N 5.774 125.639 119.950 -0.141 0.000 2.293 256 F HA 0.151 4.677 4.527 -0.002 0.000 0.370 256 F C 0.080 176.084 175.800 0.341 0.000 1.090 256 F CA -0.508 57.615 58.000 0.205 0.000 1.133 256 F CB -0.094 38.943 39.000 0.062 0.000 1.360 256 F HN 0.242 nan 8.300 nan 0.000 0.489 257 H N 6.289 125.512 119.070 0.254 0.000 2.818 257 H HA 0.341 4.896 4.556 -0.002 0.000 0.269 257 H C -1.034 174.300 175.328 0.010 0.000 1.277 257 H CA 0.084 56.304 56.048 0.286 0.000 1.290 257 H CB 0.483 30.364 29.762 0.199 0.000 1.479 257 H HN 0.786 nan 8.280 nan 0.000 0.507 258 E N 4.216 124.413 120.200 -0.005 0.000 2.381 258 E HA 0.054 4.403 4.350 -0.002 0.000 0.286 258 E C -1.416 175.271 176.600 0.145 0.000 0.960 258 E CA -0.829 55.573 56.400 0.004 0.000 0.793 258 E CB 1.320 31.092 29.700 0.121 0.000 1.225 258 E HN 0.463 nan 8.360 nan 0.000 0.420 259 N N 3.909 122.619 118.700 0.017 0.000 2.482 259 N HA 0.157 4.896 4.740 -0.002 0.000 0.242 259 N C -0.546 174.983 175.510 0.033 0.000 1.100 259 N CA 0.435 53.478 53.050 -0.011 0.000 0.946 259 N CB 0.666 39.124 38.487 -0.047 0.000 1.227 259 N HN 0.545 nan 8.380 nan 0.000 0.508 260 K N 2.275 122.697 120.400 0.036 0.000 4.144 260 K HA 0.202 4.521 4.320 -0.002 0.000 0.297 260 K C 0.684 177.286 176.600 0.005 0.000 1.142 260 K CA -0.168 56.194 56.287 0.124 0.000 1.670 260 K CB 0.113 32.844 32.500 0.385 0.000 3.147 260 K HN 0.078 nan 8.250 nan 0.000 0.874 261 E N 0.488 120.721 120.200 0.056 0.000 2.110 261 E HA -0.061 4.288 4.350 -0.002 0.000 0.193 261 E C 0.466 176.930 176.600 -0.227 0.000 0.988 261 E CA 1.117 57.532 56.400 0.025 0.000 0.804 261 E CB 0.157 30.043 29.700 0.310 0.000 0.745 261 E HN 0.242 nan 8.360 nan 0.000 0.458 262 T N -1.478 112.655 114.554 -0.702 0.000 2.681 262 T HA 0.159 4.508 4.350 -0.002 0.000 0.296 262 T C -1.724 172.471 174.700 -0.842 0.000 1.157 262 T CA -0.873 60.782 62.100 -0.740 0.000 1.025 262 T CB 1.250 69.634 68.868 -0.807 0.000 1.441 262 T HN -0.197 nan 8.240 nan 0.000 0.504 263 D N 1.031 121.120 120.400 -0.518 0.000 2.470 263 D HA 0.209 4.848 4.640 -0.002 0.000 0.226 263 D C 0.414 176.626 176.300 -0.146 0.000 1.196 263 D CA -0.305 53.531 54.000 -0.273 0.000 0.979 263 D CB -0.220 40.504 40.800 -0.127 0.000 1.059 263 D HN 0.530 nan 8.370 nan 0.000 0.515 264 W N 2.255 123.590 121.300 0.058 0.000 2.595 264 W HA 0.053 4.712 4.660 -0.002 0.000 0.257 264 W C 1.280 177.986 176.519 0.311 0.000 1.267 264 W CA -0.635 56.789 57.345 0.132 0.000 1.300 264 W CB 0.051 29.630 29.460 0.197 0.000 1.120 264 W HN -0.022 nan 8.180 nan 0.000 0.618 265 R N 1.585 122.273 120.500 0.314 0.000 2.697 265 R HA -0.056 4.283 4.340 -0.002 0.000 0.265 265 R C 1.595 178.092 176.300 0.327 0.000 1.009 265 R CA 0.290 56.485 56.100 0.158 0.000 1.099 265 R CB 0.291 30.477 30.300 -0.189 0.000 0.965 265 R HN 0.271 nan 8.270 nan 0.000 0.428 266 I N -0.033 120.715 120.570 0.296 0.000 2.567 266 I HA -0.209 3.960 4.170 -0.002 0.000 0.257 266 I C 0.896 176.977 176.117 -0.060 0.000 1.184 266 I CA 1.317 62.476 61.300 -0.234 0.000 1.451 266 I CB -0.263 37.197 38.000 -0.899 0.000 1.089 266 I HN 0.513 nan 8.210 nan 0.000 0.441 267 N N 1.348 120.092 118.700 0.072 0.000 2.380 267 N HA 0.025 4.764 4.740 -0.002 0.000 0.255 267 N C 1.080 176.623 175.510 0.055 0.000 1.158 267 N CA 0.375 53.453 53.050 0.047 0.000 0.878 267 N CB -0.152 38.359 38.487 0.039 0.000 1.138 267 N HN 0.495 nan 8.380 nan 0.000 0.509 268 S N -0.782 114.960 115.700 0.069 0.000 2.442 268 S HA -0.042 4.427 4.470 -0.002 0.000 0.236 268 S C 0.773 175.400 174.600 0.044 0.000 1.007 268 S CA 0.441 58.673 58.200 0.052 0.000 0.965 268 S CB -0.438 62.805 63.200 0.071 0.000 0.773 268 S HN 0.556 nan 8.310 nan 0.000 0.504 269 S N -0.662 115.069 115.700 0.052 0.000 2.570 269 S HA 0.598 5.067 4.470 -0.002 0.000 0.270 269 S C -2.957 171.665 174.600 0.036 0.000 1.149 269 S CA -1.338 56.888 58.200 0.043 0.000 0.837 269 S CB 1.453 64.686 63.200 0.054 0.000 1.124 269 S HN -0.066 nan 8.310 nan 0.000 0.465 270 P HA 0.045 nan 4.420 nan 0.000 0.217 270 P C 1.737 179.053 177.300 0.028 0.000 1.150 270 P CA 2.229 65.340 63.100 0.018 0.000 0.832 270 P CB -0.191 31.516 31.700 0.012 0.000 0.787 271 E N 0.035 120.260 120.200 0.042 0.000 2.106 271 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 271 E C 2.133 178.781 176.600 0.080 0.000 0.984 271 E CA 1.413 57.847 56.400 0.056 0.000 0.806 271 E CB -1.592 nan 29.700 nan 0.000 0.750 271 E HN 0.257 nan 8.360 nan 0.000 0.458 272 A N 0.289 123.166 122.820 0.095 0.000 1.902 272 A HA 0.069 4.388 4.320 -0.002 0.000 0.217 272 A C 2.453 180.091 177.584 0.090 0.000 1.181 272 A CA 1.763 53.875 52.037 0.126 0.000 0.623 272 A CB -0.484 18.600 19.000 0.140 0.000 0.818 272 A HN 0.576 nan 8.150 nan 0.000 0.443 273 L N -0.230 121.018 121.223 0.042 0.000 2.017 273 L HA -0.059 4.280 4.340 -0.002 0.000 0.208 273 L C 2.684 179.569 176.870 0.025 0.000 1.073 273 L CA 2.248 57.092 54.840 0.006 0.000 0.745 273 L CB -0.834 41.208 42.059 -0.029 0.000 0.894 273 L HN 0.343 nan 8.230 nan 0.000 0.432 274 A N -0.494 122.339 122.820 0.022 0.000 1.902 274 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 274 A C 2.447 180.041 177.584 0.017 0.000 1.181 274 A CA 1.919 53.963 52.037 0.010 0.000 0.623 274 A CB -1.199 17.808 19.000 0.011 0.000 0.818 274 A HN 0.586 nan 8.150 nan 0.000 0.443 275 A N -1.803 121.048 122.820 0.053 0.000 1.902 275 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 275 A C 2.140 179.734 177.584 0.017 0.000 1.181 275 A CA 1.606 53.678 52.037 0.058 0.000 0.623 275 A CB -0.774 18.301 19.000 0.124 0.000 0.818 275 A HN 0.659 nan 8.150 nan 0.000 0.443 276 Y N 0.412 120.666 120.300 -0.077 0.000 2.145 276 Y HA -0.209 4.342 4.550 0.001 0.000 0.286 276 Y C 2.599 178.381 175.900 -0.198 0.000 1.145 276 Y CA 2.103 60.105 58.100 -0.163 0.000 1.148 276 Y CB -0.221 38.080 38.460 -0.264 0.000 0.981 276 Y HN 0.252 nan 8.280 nan 0.000 0.507 277 R N -0.367 120.101 120.500 -0.052 0.000 2.091 277 R HA -0.222 4.117 4.340 -0.002 0.000 0.238 277 R C 2.161 178.356 176.300 -0.174 0.000 1.136 277 R CA 1.760 57.794 56.100 -0.111 0.000 0.959 277 R CB -0.343 29.917 30.300 -0.068 0.000 0.856 277 R HN 0.270 nan 8.270 nan 0.000 0.437 278 E N 0.661 120.775 120.200 -0.143 0.000 2.106 278 E HA -0.093 4.256 4.350 -0.002 0.000 0.192 278 E C 1.762 178.236 176.600 -0.210 0.000 0.984 278 E CA 1.471 57.789 56.400 -0.137 0.000 0.806 278 E CB -0.106 29.547 29.700 -0.079 0.000 0.750 278 E HN 0.326 nan 8.360 nan 0.000 0.458 279 A N 1.200 123.840 122.820 -0.301 0.000 1.930 279 A HA 0.030 4.349 4.320 -0.002 0.000 0.217 279 A C 1.532 178.730 177.584 -0.644 0.000 1.175 279 A CA 1.147 52.940 52.037 -0.406 0.000 0.627 279 A CB -0.897 17.865 19.000 -0.397 0.000 0.815 279 A HN 0.490 nan 8.150 nan 0.000 0.443 280 I N 0.000 120.116 120.570 -0.756 0.000 2.984 280 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 280 I CA 0.000 60.901 61.300 -0.666 0.000 1.566 280 I CB 0.000 37.623 38.000 -0.629 0.000 1.214 280 I HN 0.000 nan 8.210 nan 0.000 0.494