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 1n55_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKPQPIAAAN WKCNGTTASI EKLVQVFNEH TISHDVQCVV APTFVHIPLV DATA SEQUENCE QAKLRNPKYV ISAQNAIAKS GAFTGEVSMP ILKDIGVHWV ILGHSERRTY DATA SEQUENCE YGETDEIVAQ KVSEACKQGF MVIACIGETL QQREANQTAK VVLSQTSAIA DATA SEQUENCE AKLTKDAWNQ VVLAYEPVWA IGTGKVATPE QAQEVHLLLR KWVSENIGTD DATA SEQUENCE VAAKLRILYG GSVNAANAAT LYAKPDINGF LVGGASLKPE FRDIIDATR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.045 52.037 0.014 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 K N 2.479 122.890 120.400 0.019 0.000 2.380 3 K HA 0.325 4.638 4.320 -0.011 0.000 0.267 3 K C -1.824 174.808 176.600 0.053 0.000 0.990 3 K CA -0.695 55.608 56.287 0.027 0.000 0.946 3 K CB 0.303 32.815 32.500 0.020 0.000 0.937 3 K HN 0.638 nan 8.250 nan 0.000 0.491 4 P HA -0.058 nan 4.420 nan 0.000 0.275 4 P C -0.896 176.458 177.300 0.091 0.000 1.266 4 P CA -0.402 62.740 63.100 0.070 0.000 0.793 4 P CB 0.447 32.189 31.700 0.070 0.000 1.074 5 Q N 1.207 121.057 119.800 0.083 0.000 2.269 5 Q HA 0.039 4.372 4.340 -0.011 0.000 0.300 5 Q C -1.860 174.195 176.000 0.092 0.000 1.070 5 Q CA -1.048 54.802 55.803 0.079 0.000 0.957 5 Q CB 0.017 28.792 28.738 0.062 0.000 1.131 5 Q HN 0.265 nan 8.270 nan 0.000 0.377 6 P HA 0.209 nan 4.420 nan 0.000 0.274 6 P C -0.701 176.604 177.300 0.008 0.000 1.246 6 P CA 0.033 63.184 63.100 0.085 0.000 0.795 6 P CB 0.836 32.568 31.700 0.052 0.000 1.006 7 I N 0.227 120.797 120.570 0.001 0.000 2.545 7 I HA 0.526 4.689 4.170 -0.011 0.000 0.292 7 I C -0.271 175.818 176.117 -0.048 0.000 1.040 7 I CA -0.984 60.297 61.300 -0.032 0.000 1.068 7 I CB 2.157 40.184 38.000 0.044 0.000 1.251 7 I HN 0.287 nan 8.210 nan 0.000 0.424 8 A N 5.026 127.792 122.820 -0.090 0.000 2.310 8 A HA 0.873 5.186 4.320 -0.011 0.000 0.304 8 A C -0.606 177.039 177.584 0.102 0.000 1.231 8 A CA -0.466 51.563 52.037 -0.014 0.000 0.799 8 A CB 0.982 19.848 19.000 -0.224 0.000 1.162 8 A HN 0.756 nan 8.150 nan 0.000 0.486 9 A N 1.963 124.907 122.820 0.206 0.000 2.331 9 A HA 0.786 5.100 4.320 -0.011 0.000 0.320 9 A C 0.126 177.780 177.584 0.117 0.000 1.138 9 A CA 0.002 52.103 52.037 0.106 0.000 0.790 9 A CB 1.050 20.071 19.000 0.035 0.000 1.206 9 A HN 2.022 nan 8.150 nan 0.000 0.470 10 A N 2.843 125.562 122.820 -0.168 0.000 2.280 10 A HA 0.533 4.847 4.320 -0.011 0.000 0.320 10 A C -0.097 177.311 177.584 -0.294 0.000 1.366 10 A CA -0.568 51.218 52.037 -0.418 0.000 0.938 10 A CB -0.218 18.250 19.000 -0.887 0.000 1.157 10 A HN 0.734 nan 8.150 nan 0.000 0.536 11 N N 3.063 121.706 118.700 -0.095 0.000 2.558 11 N HA 0.123 4.856 4.740 -0.011 0.000 0.233 11 N C 0.156 175.723 175.510 0.095 0.000 1.038 11 N CA -0.670 52.347 53.050 -0.056 0.000 0.934 11 N CB 0.121 38.587 38.487 -0.035 0.000 1.175 11 N HN 0.671 nan 8.380 nan 0.000 0.512 12 W N 3.533 124.775 121.300 -0.097 0.000 2.699 12 W HA 0.085 4.738 4.660 -0.012 0.000 0.249 12 W C 0.997 177.471 176.519 -0.074 0.000 1.280 12 W CA -0.188 57.109 57.345 -0.081 0.000 1.345 12 W CB -0.610 28.808 29.460 -0.070 0.000 1.128 12 W HN 0.525 nan 8.180 nan 0.000 0.642 13 K N -1.301 119.160 120.400 0.102 0.000 2.009 13 K HA -0.351 3.962 4.320 -0.011 0.000 0.262 13 K C 0.252 176.878 176.600 0.044 0.000 1.647 13 K CA 1.221 57.514 56.287 0.011 0.000 0.655 13 K CB -1.672 30.823 32.500 -0.008 0.000 0.797 13 K HN 0.029 nan 8.250 nan 0.000 0.855 14 C N 3.434 122.752 119.300 0.029 0.000 2.700 14 C HA 0.294 4.747 4.460 -0.011 0.000 0.529 14 C C -0.823 174.192 174.990 0.042 0.000 1.093 14 C CA -0.309 58.728 59.018 0.032 0.000 1.320 14 C CB -2.204 25.550 27.740 0.022 0.000 1.478 14 C HN 0.363 nan 8.230 nan 0.000 0.598 15 N N 1.644 120.382 118.700 0.063 0.000 2.308 15 N HA 0.696 5.429 4.740 -0.011 0.000 0.283 15 N C -0.574 174.928 175.510 -0.012 0.000 1.105 15 N CA 0.113 53.166 53.050 0.004 0.000 0.840 15 N CB 2.201 40.649 38.487 -0.065 0.000 1.633 15 N HN 0.758 nan 8.380 nan 0.000 0.476 16 G N 0.013 108.775 108.800 -0.065 0.000 2.316 16 G HA2 0.188 4.141 3.960 -0.011 0.000 0.468 16 G HA3 0.188 4.141 3.960 -0.011 0.000 0.468 16 G C -0.972 173.861 174.900 -0.110 0.000 1.523 16 G CA -0.641 44.327 45.100 -0.221 0.000 0.972 16 G HN 0.666 nan 8.290 nan 0.000 0.667 17 T N -2.420 112.010 114.554 -0.206 0.000 2.926 17 T HA 0.731 5.075 4.350 -0.011 0.000 0.289 17 T C 1.806 176.391 174.700 -0.192 0.000 1.054 17 T CA 0.827 62.863 62.100 -0.107 0.000 1.015 17 T CB 1.468 70.291 68.868 -0.076 0.000 1.167 17 T HN 1.921 nan 8.240 nan 0.000 0.526 18 T N -0.595 113.913 114.554 -0.077 0.000 2.720 18 T HA -0.120 4.223 4.350 -0.011 0.000 0.268 18 T C 2.286 176.920 174.700 -0.111 0.000 1.037 18 T CA 1.371 63.421 62.100 -0.083 0.000 1.144 18 T CB -1.090 67.775 68.868 -0.004 0.000 0.864 18 T HN 0.899 nan 8.240 nan 0.000 0.444 19 A N 2.108 124.870 122.820 -0.096 0.000 1.898 19 A HA -0.003 4.311 4.320 -0.011 0.000 0.216 19 A C 2.802 180.300 177.584 -0.144 0.000 1.181 19 A CA 2.333 54.311 52.037 -0.099 0.000 0.620 19 A CB -1.134 17.820 19.000 -0.077 0.000 0.819 19 A HN 0.799 nan 8.150 nan 0.000 0.442 20 S N -0.080 115.509 115.700 -0.185 0.000 2.383 20 S HA -0.075 4.388 4.470 -0.011 0.000 0.227 20 S C 1.883 176.288 174.600 -0.326 0.000 1.026 20 S CA 1.317 59.370 58.200 -0.244 0.000 0.981 20 S CB -0.678 62.362 63.200 -0.267 0.000 0.818 20 S HN 0.460 nan 8.310 nan 0.000 0.472 21 I N 1.865 122.224 120.570 -0.351 0.000 2.252 21 I HA -0.125 4.038 4.170 -0.011 0.000 0.245 21 I C 2.888 178.877 176.117 -0.214 0.000 1.102 21 I CA 1.490 62.573 61.300 -0.360 0.000 1.385 21 I CB -0.402 37.401 38.000 -0.327 0.000 1.064 21 I HN 0.367 nan 8.210 nan 0.000 0.414 22 E N 0.893 120.998 120.200 -0.157 0.000 2.085 22 E HA -0.252 4.091 4.350 -0.011 0.000 0.194 22 E C 2.176 178.699 176.600 -0.129 0.000 0.994 22 E CA 1.231 57.566 56.400 -0.110 0.000 0.801 22 E CB -0.018 29.635 29.700 -0.078 0.000 0.743 22 E HN 0.425 nan 8.360 nan 0.000 0.453 23 K N 0.354 120.661 120.400 -0.154 0.000 2.025 23 K HA -0.150 4.163 4.320 -0.011 0.000 0.207 23 K C 2.225 178.703 176.600 -0.203 0.000 1.049 23 K CA 0.762 56.959 56.287 -0.149 0.000 0.933 23 K CB -0.170 32.246 32.500 -0.140 0.000 0.714 23 K HN 0.030 nan 8.250 nan 0.000 0.438 24 L N 0.999 122.039 121.223 -0.306 0.000 2.056 24 L HA -0.135 4.198 4.340 -0.011 0.000 0.207 24 L C 2.019 178.526 176.870 -0.605 0.000 1.078 24 L CA 1.373 55.919 54.840 -0.491 0.000 0.749 24 L CB -0.266 41.425 42.059 -0.614 0.000 0.901 24 L HN -0.106 nan 8.230 nan 0.000 0.433 25 V N -0.504 119.192 119.914 -0.363 0.000 2.407 25 V HA -0.289 3.824 4.120 -0.011 0.000 0.248 25 V C 2.673 178.695 176.094 -0.120 0.000 1.055 25 V CA 1.558 63.728 62.300 -0.217 0.000 1.049 25 V CB -0.657 31.126 31.823 -0.067 0.000 0.662 25 V HN 0.510 nan 8.190 nan 0.000 0.455 26 Q N -0.367 119.371 119.800 -0.103 0.000 2.084 26 Q HA -0.138 4.196 4.340 -0.011 0.000 0.202 26 Q C 2.394 178.397 176.000 0.005 0.000 0.978 26 Q CA 1.545 57.323 55.803 -0.041 0.000 0.844 26 Q CB -0.745 27.968 28.738 -0.041 0.000 0.898 26 Q HN 0.558 nan 8.270 nan 0.000 0.426 27 V N 0.776 120.677 119.914 -0.022 0.000 2.287 27 V HA -0.245 3.868 4.120 -0.011 0.000 0.248 27 V C 2.128 178.394 176.094 0.287 0.000 1.053 27 V CA 1.669 64.020 62.300 0.085 0.000 1.027 27 V CB -0.705 31.142 31.823 0.039 0.000 0.646 27 V HN 0.173 nan 8.190 nan 0.000 0.447 28 F N 0.736 120.737 119.950 0.085 0.000 2.186 28 F HA -0.079 4.443 4.527 -0.009 0.000 0.299 28 F C 2.369 178.190 175.800 0.035 0.000 1.090 28 F CA 0.939 59.004 58.000 0.109 0.000 1.307 28 F CB -1.420 37.573 39.000 -0.011 0.000 1.019 28 F HN 0.250 nan 8.300 nan 0.000 0.489 29 N N 0.482 119.273 118.700 0.152 0.000 2.166 29 N HA -0.156 4.577 4.740 -0.011 0.000 0.186 29 N C 1.602 177.170 175.510 0.096 0.000 1.019 29 N CA 1.112 54.200 53.050 0.064 0.000 0.856 29 N CB -0.421 38.078 38.487 0.020 0.000 0.993 29 N HN 0.418 nan 8.380 nan 0.000 0.426 30 E N -0.533 119.743 120.200 0.126 0.000 2.427 30 E HA -0.059 4.284 4.350 -0.011 0.000 0.196 30 E C 0.341 177.043 176.600 0.171 0.000 1.028 30 E CA 0.053 56.523 56.400 0.116 0.000 0.864 30 E CB 0.009 29.766 29.700 0.095 0.000 0.813 30 E HN 0.455 nan 8.360 nan 0.000 0.514 31 H N 1.344 120.481 119.070 0.111 0.000 2.846 31 H HA 0.117 4.666 4.556 -0.012 0.000 0.278 31 H C -0.788 174.595 175.328 0.092 0.000 1.117 31 H CA -0.204 55.908 56.048 0.107 0.000 1.406 31 H CB 0.385 30.234 29.762 0.145 0.000 1.445 31 H HN -0.138 nan 8.280 nan 0.000 0.469 32 T N 7.603 122.093 114.554 -0.108 0.000 2.749 32 T HA 0.238 4.581 4.350 -0.011 0.000 0.295 32 T C 0.667 175.200 174.700 -0.278 0.000 0.936 32 T CA -0.344 61.672 62.100 -0.139 0.000 1.060 32 T CB 0.254 69.102 68.868 -0.033 0.000 0.904 32 T HN 0.482 nan 8.240 nan 0.000 0.500 33 I N 3.221 123.633 120.570 -0.264 0.000 2.336 33 I HA 0.254 4.417 4.170 -0.011 0.000 0.292 33 I C 0.907 176.968 176.117 -0.093 0.000 0.991 33 I CA -0.421 60.739 61.300 -0.233 0.000 1.227 33 I CB 1.614 39.451 38.000 -0.271 0.000 1.366 33 I HN 0.660 nan 8.210 nan 0.000 0.466 34 S N 4.889 120.595 115.700 0.010 0.000 2.624 34 S HA 0.285 4.748 4.470 -0.011 0.000 0.246 34 S C -0.137 174.537 174.600 0.123 0.000 1.072 34 S CA -0.488 57.737 58.200 0.042 0.000 1.045 34 S CB -0.458 62.764 63.200 0.037 0.000 0.851 34 S HN 0.764 nan 8.310 nan 0.000 0.480 35 H N -1.494 117.541 119.070 -0.058 0.000 2.990 35 H HA 0.536 5.086 4.556 -0.010 0.000 0.343 35 H C -2.060 173.237 175.328 -0.052 0.000 1.270 35 H CA -0.678 55.342 56.048 -0.047 0.000 1.118 35 H CB 0.747 30.480 29.762 -0.049 0.000 1.861 35 H HN 0.122 nan 8.280 nan 0.000 0.544 36 D N 1.113 121.464 120.400 -0.082 0.000 2.344 36 D HA 0.361 4.994 4.640 -0.011 0.000 0.253 36 D C -0.808 175.358 176.300 -0.225 0.000 1.255 36 D CA 0.110 54.031 54.000 -0.131 0.000 0.894 36 D CB 0.123 40.915 40.800 -0.014 0.000 1.067 36 D HN 0.468 nan 8.370 nan 0.000 0.492 37 V N 3.705 123.421 119.914 -0.330 0.000 2.969 37 V HA 0.351 4.464 4.120 -0.011 0.000 0.304 37 V C -1.613 174.333 176.094 -0.246 0.000 1.192 37 V CA -0.808 61.313 62.300 -0.299 0.000 0.962 37 V CB 2.229 33.761 31.823 -0.485 0.000 1.045 37 V HN 0.465 nan 8.190 nan 0.000 0.428 38 Q N 4.796 124.489 119.800 -0.180 0.000 2.349 38 Q HA 0.508 4.841 4.340 -0.011 0.000 0.254 38 Q C -0.808 174.992 176.000 -0.334 0.000 0.980 38 Q CA 0.001 55.676 55.803 -0.213 0.000 0.924 38 Q CB 0.724 29.396 28.738 -0.110 0.000 1.209 38 Q HN 0.903 nan 8.270 nan 0.000 0.445 39 C N 3.270 122.282 119.300 -0.479 0.000 2.405 39 C HA 0.797 5.251 4.460 -0.011 0.000 0.365 39 C C -0.348 174.279 174.990 -0.606 0.000 1.233 39 C CA -0.740 57.875 59.018 -0.671 0.000 2.230 39 C CB 0.610 27.521 27.740 -1.381 0.000 2.443 39 C HN 0.667 nan 8.230 nan 0.000 0.556 40 V N 3.059 122.710 119.914 -0.439 0.000 2.760 40 V HA 0.615 4.729 4.120 -0.011 0.000 0.309 40 V C -0.528 175.418 176.094 -0.246 0.000 1.077 40 V CA -0.507 61.548 62.300 -0.409 0.000 0.910 40 V CB 1.766 33.287 31.823 -0.503 0.000 1.008 40 V HN 0.679 nan 8.190 nan 0.000 0.424 41 V N 3.949 123.721 119.914 -0.237 0.000 2.487 41 V HA 0.894 5.007 4.120 -0.011 0.000 0.298 41 V C 0.080 175.900 176.094 -0.456 0.000 1.028 41 V CA -0.121 61.918 62.300 -0.436 0.000 0.860 41 V CB 1.714 33.274 31.823 -0.439 0.000 0.991 41 V HN 1.148 nan 8.190 nan 0.000 0.427 42 A N 8.886 131.389 122.820 -0.529 0.000 2.508 42 A HA 0.849 5.163 4.320 -0.011 0.000 0.336 42 A C -2.823 174.566 177.584 -0.325 0.000 1.360 42 A CA -1.605 50.237 52.037 -0.325 0.000 0.841 42 A CB 0.583 19.465 19.000 -0.195 0.000 1.136 42 A HN 0.683 nan 8.150 nan 0.000 0.489 43 P HA 0.304 nan 4.420 nan 0.000 0.276 43 P C 0.730 178.067 177.300 0.062 0.000 1.261 43 P CA -0.189 62.950 63.100 0.064 0.000 0.800 43 P CB 0.472 32.253 31.700 0.136 0.000 1.066 44 T N -2.164 112.496 114.554 0.177 0.000 2.855 44 T HA 0.071 4.414 4.350 -0.011 0.000 0.314 44 T C 1.038 175.734 174.700 -0.006 0.000 1.077 44 T CA 0.193 62.279 62.100 -0.023 0.000 1.095 44 T CB -0.527 68.333 68.868 -0.015 0.000 0.987 44 T HN 0.181 nan 8.240 nan 0.000 0.546 45 F N 0.996 120.946 119.950 0.001 0.000 2.126 45 F HA -0.109 4.411 4.527 -0.011 0.000 0.299 45 F C 2.720 178.508 175.800 -0.019 0.000 1.096 45 F CA 1.340 59.339 58.000 -0.002 0.000 1.255 45 F CB -0.616 38.374 39.000 -0.017 0.000 0.997 45 F HN 0.553 nan 8.300 nan 0.000 0.479 46 V N -2.838 117.130 119.914 0.090 0.000 2.970 46 V HA -0.217 3.896 4.120 -0.011 0.000 0.260 46 V C 1.232 177.317 176.094 -0.014 0.000 1.100 46 V CA 1.793 64.078 62.300 -0.026 0.000 1.122 46 V CB -1.260 30.465 31.823 -0.164 0.000 0.721 46 V HN 0.437 nan 8.190 nan 0.000 0.483 47 H N -0.748 118.390 119.070 0.112 0.000 2.539 47 H HA 0.365 4.914 4.556 -0.011 0.000 0.269 47 H C 2.066 177.457 175.328 0.105 0.000 0.980 47 H CA 0.392 56.505 56.048 0.109 0.000 1.152 47 H CB 0.255 30.103 29.762 0.144 0.000 1.407 47 H HN 0.365 nan 8.280 nan 0.000 0.564 48 I N 1.293 121.985 120.570 0.205 0.000 2.163 48 I HA -0.184 3.979 4.170 -0.011 0.000 0.243 48 I C -0.688 175.499 176.117 0.117 0.000 1.085 48 I CA 1.134 62.521 61.300 0.145 0.000 1.347 48 I CB -0.799 37.292 38.000 0.152 0.000 1.044 48 I HN 0.209 nan 8.210 nan 0.000 0.408 49 P HA -0.176 nan 4.420 nan 0.000 0.217 49 P C 1.778 179.126 177.300 0.080 0.000 1.150 49 P CA 1.093 64.243 63.100 0.083 0.000 0.832 49 P CB 0.026 31.770 31.700 0.073 0.000 0.787 50 L N -0.447 120.837 121.223 0.103 0.000 2.017 50 L HA -0.132 4.201 4.340 -0.011 0.000 0.208 50 L C 2.105 179.016 176.870 0.068 0.000 1.073 50 L CA 1.938 56.828 54.840 0.084 0.000 0.745 50 L CB -1.205 40.917 42.059 0.105 0.000 0.894 50 L HN -0.190 nan 8.230 nan 0.000 0.432 51 V N -0.358 119.610 119.914 0.089 0.000 2.343 51 V HA -0.315 3.799 4.120 -0.011 0.000 0.247 51 V C 2.574 178.686 176.094 0.030 0.000 1.051 51 V CA 1.981 64.316 62.300 0.059 0.000 1.036 51 V CB -0.770 31.082 31.823 0.047 0.000 0.654 51 V HN 0.565 nan 8.190 nan 0.000 0.451 52 Q N -0.112 119.711 119.800 0.039 0.000 2.135 52 Q HA -0.181 4.152 4.340 -0.011 0.000 0.204 52 Q C 2.385 178.401 176.000 0.027 0.000 0.981 52 Q CA 1.785 57.608 55.803 0.033 0.000 0.856 52 Q CB -0.385 28.380 28.738 0.045 0.000 0.902 52 Q HN 0.693 nan 8.270 nan 0.000 0.425 53 A N 0.677 123.515 122.820 0.030 0.000 1.968 53 A HA -0.119 4.194 4.320 -0.011 0.000 0.217 53 A C 1.854 179.446 177.584 0.013 0.000 1.169 53 A CA 1.093 53.143 52.037 0.023 0.000 0.638 53 A CB 0.090 19.105 19.000 0.025 0.000 0.812 53 A HN 0.024 nan 8.150 nan 0.000 0.446 54 K N -1.360 119.046 120.400 0.010 0.000 2.313 54 K HA 0.237 4.550 4.320 -0.011 0.000 0.197 54 K C 0.129 176.720 176.600 -0.015 0.000 1.061 54 K CA -0.172 56.114 56.287 -0.003 0.000 0.980 54 K CB -0.488 32.009 32.500 -0.005 0.000 0.888 54 K HN 0.395 nan 8.250 nan 0.000 0.502 55 L N 2.603 123.813 121.223 -0.021 0.000 2.361 55 L HA 0.110 4.443 4.340 -0.011 0.000 0.278 55 L C 0.708 177.551 176.870 -0.044 0.000 1.113 55 L CA 0.514 55.319 54.840 -0.059 0.000 0.849 55 L CB 0.537 42.548 42.059 -0.079 0.000 1.155 55 L HN -0.031 nan 8.230 nan 0.000 0.452 56 R N 2.019 122.489 120.500 -0.050 0.000 2.521 56 R HA 0.198 4.532 4.340 -0.011 0.000 0.289 56 R C -0.014 176.281 176.300 -0.008 0.000 0.936 56 R CA -0.244 55.845 56.100 -0.018 0.000 1.089 56 R CB -0.195 30.102 30.300 -0.006 0.000 1.348 56 R HN 0.668 nan 8.270 nan 0.000 0.536 57 N N 3.892 122.570 118.700 -0.038 0.000 2.411 57 N HA -0.020 4.713 4.740 -0.011 0.000 0.261 57 N C -1.538 174.034 175.510 0.104 0.000 1.248 57 N CA -0.733 52.335 53.050 0.030 0.000 0.885 57 N CB 1.304 39.799 38.487 0.013 0.000 1.062 57 N HN -0.026 nan 8.380 nan 0.000 0.471 58 P HA -0.056 nan 4.420 nan 0.000 0.230 58 P C 0.407 177.745 177.300 0.062 0.000 1.158 58 P CA 0.792 63.928 63.100 0.060 0.000 0.769 58 P CB 0.425 32.141 31.700 0.028 0.000 0.807 59 K N -1.021 119.432 120.400 0.088 0.000 2.487 59 K HA 0.063 4.376 4.320 -0.011 0.000 0.192 59 K C 0.365 176.929 176.600 -0.060 0.000 1.027 59 K CA 0.144 56.420 56.287 -0.018 0.000 1.054 59 K CB -0.281 32.150 32.500 -0.116 0.000 0.824 59 K HN 0.292 nan 8.250 nan 0.000 0.510 60 Y N -0.610 119.635 120.300 -0.092 0.000 2.387 60 Y HA 0.346 4.891 4.550 -0.009 0.000 0.330 60 Y C 0.331 176.137 175.900 -0.158 0.000 1.133 60 Y CA -0.921 57.102 58.100 -0.128 0.000 1.152 60 Y CB 1.604 40.020 38.460 -0.073 0.000 1.215 60 Y HN -0.364 nan 8.280 nan 0.000 0.466 61 V N 3.932 123.763 119.914 -0.138 0.000 3.074 61 V HA 0.577 4.690 4.120 -0.011 0.000 0.314 61 V C -0.894 175.044 176.094 -0.261 0.000 1.117 61 V CA -1.083 61.075 62.300 -0.238 0.000 1.014 61 V CB 2.254 33.792 31.823 -0.476 0.000 1.057 61 V HN 0.622 nan 8.190 nan 0.000 0.438 62 I N 3.014 123.462 120.570 -0.203 0.000 2.412 62 I HA 0.529 4.692 4.170 -0.011 0.000 0.296 62 I C -0.032 176.019 176.117 -0.109 0.000 0.987 62 I CA -0.017 61.194 61.300 -0.148 0.000 1.180 62 I CB 1.879 39.840 38.000 -0.064 0.000 1.340 62 I HN 0.570 nan 8.210 nan 0.000 0.455 63 S N 3.938 119.589 115.700 -0.081 0.000 2.566 63 S HA 0.828 5.291 4.470 -0.011 0.000 0.298 63 S C -0.373 174.254 174.600 0.045 0.000 1.083 63 S CA -0.521 57.715 58.200 0.061 0.000 0.978 63 S CB 1.588 64.829 63.200 0.070 0.000 1.073 63 S HN 0.675 nan 8.310 nan 0.000 0.491 64 A N 2.211 125.106 122.820 0.126 0.000 2.304 64 A HA 0.434 4.747 4.320 -0.011 0.000 0.271 64 A C 0.668 178.232 177.584 -0.032 0.000 1.091 64 A CA -0.231 51.848 52.037 0.069 0.000 0.812 64 A CB 0.228 19.369 19.000 0.235 0.000 1.056 64 A HN 0.952 nan 8.150 nan 0.000 0.489 65 Q N -0.510 119.175 119.800 -0.192 0.000 2.392 65 Q HA 0.096 4.429 4.340 -0.011 0.000 0.203 65 Q C -0.193 175.732 176.000 -0.126 0.000 0.917 65 Q CA 0.437 56.129 55.803 -0.186 0.000 0.939 65 Q CB 0.217 28.788 28.738 -0.279 0.000 1.063 65 Q HN 0.746 nan 8.270 nan 0.000 0.516 66 N N -1.162 117.493 118.700 -0.076 0.000 3.348 66 N HA 0.536 5.269 4.740 -0.011 0.000 0.233 66 N C -2.200 173.412 175.510 0.171 0.000 1.440 66 N CA -0.008 53.060 53.050 0.030 0.000 0.887 66 N CB 1.096 39.603 38.487 0.033 0.000 1.410 66 N HN -0.022 nan 8.380 nan 0.000 0.502 67 A N 0.152 123.020 122.820 0.080 0.000 2.566 67 A HA 0.655 4.969 4.320 -0.011 0.000 0.290 67 A C -1.375 176.175 177.584 -0.058 0.000 1.071 67 A CA -0.585 51.474 52.037 0.036 0.000 0.658 67 A CB 0.343 19.293 19.000 -0.083 0.000 1.285 67 A HN 0.838 nan 8.150 nan 0.000 0.427 68 I N -1.800 118.709 120.570 -0.101 0.000 2.822 68 I HA 0.793 4.956 4.170 -0.011 0.000 0.312 68 I C 0.990 177.009 176.117 -0.164 0.000 1.011 68 I CA -0.419 60.784 61.300 -0.162 0.000 1.105 68 I CB 2.068 39.923 38.000 -0.242 0.000 1.291 68 I HN 0.770 nan 8.210 nan 0.000 0.474 69 A N 2.893 125.609 122.820 -0.174 0.000 1.929 69 A HA 0.127 4.440 4.320 -0.011 0.000 0.216 69 A C 0.921 178.457 177.584 -0.080 0.000 1.176 69 A CA 1.149 53.109 52.037 -0.129 0.000 0.628 69 A CB -0.168 18.763 19.000 -0.114 0.000 0.816 69 A HN 0.683 nan 8.150 nan 0.000 0.444 70 K N 0.093 120.444 120.400 -0.083 0.000 2.422 70 K HA 0.510 4.823 4.320 -0.011 0.000 0.251 70 K C -0.756 175.905 176.600 0.102 0.000 0.933 70 K CA -0.397 55.898 56.287 0.015 0.000 0.798 70 K CB 1.801 34.331 32.500 0.051 0.000 1.238 70 K HN 0.132 nan 8.250 nan 0.000 0.428 71 S N 0.175 115.950 115.700 0.125 0.000 2.584 71 S HA 0.647 5.110 4.470 -0.011 0.000 0.270 71 S C 0.644 175.392 174.600 0.246 0.000 1.346 71 S CA 0.596 58.894 58.200 0.163 0.000 1.018 71 S CB 0.800 64.047 63.200 0.078 0.000 0.899 71 S HN 0.866 nan 8.310 nan 0.000 0.542 72 G N -0.060 108.829 108.800 0.147 0.000 2.334 72 G HA2 0.369 4.322 3.960 -0.011 0.000 0.249 72 G HA3 0.369 4.322 3.960 -0.011 0.000 0.249 72 G C -1.029 173.589 174.900 -0.470 0.000 1.327 72 G CA -0.341 44.676 45.100 -0.139 0.000 0.979 72 G HN 1.041 nan 8.290 nan 0.000 0.471 73 A N -0.004 122.253 122.820 -0.938 0.000 3.056 73 A HA 0.673 4.986 4.320 -0.011 0.000 0.274 73 A C -0.681 176.349 177.584 -0.923 0.000 1.661 73 A CA -0.032 51.578 52.037 -0.711 0.000 1.363 73 A CB -1.205 17.516 19.000 -0.465 0.000 1.139 73 A HN 0.937 nan 8.150 nan 0.000 0.598 74 F N 0.320 120.253 119.950 -0.028 0.000 2.584 74 F HA 0.215 4.736 4.527 -0.011 0.000 0.328 74 F C 0.677 176.454 175.800 -0.038 0.000 1.407 74 F CA -0.785 57.196 58.000 -0.031 0.000 1.145 74 F CB 0.330 39.309 39.000 -0.035 0.000 1.440 74 F HN 0.130 nan 8.300 nan 0.000 0.580 75 T N 1.067 115.649 114.554 0.046 0.000 2.866 75 T HA 0.344 4.687 4.350 -0.011 0.000 0.293 75 T C 1.226 175.944 174.700 0.030 0.000 1.005 75 T CA 1.680 63.790 62.100 0.016 0.000 1.162 75 T CB 0.512 69.377 68.868 -0.005 0.000 0.968 75 T HN 0.987 nan 8.240 nan 0.000 0.530 76 G N 2.955 111.758 108.800 0.006 0.000 2.241 76 G HA2 -0.183 3.770 3.960 -0.011 0.000 0.244 76 G HA3 -0.183 3.770 3.960 -0.011 0.000 0.244 76 G C 0.043 174.929 174.900 -0.023 0.000 0.998 76 G CA -0.286 44.810 45.100 -0.006 0.000 0.621 76 G HN 0.622 nan 8.290 nan 0.000 0.519 77 E N -0.198 119.994 120.200 -0.014 0.000 2.250 77 E HA 0.665 5.009 4.350 -0.011 0.000 0.265 77 E C -0.242 176.259 176.600 -0.165 0.000 1.033 77 E CA -0.595 55.771 56.400 -0.057 0.000 0.888 77 E CB 2.251 31.950 29.700 -0.002 0.000 1.151 77 E HN 0.248 nan 8.360 nan 0.000 0.412 78 V N 1.445 121.172 119.914 -0.311 0.000 2.487 78 V HA 0.261 4.374 4.120 -0.011 0.000 0.298 78 V C 0.192 176.153 176.094 -0.221 0.000 1.028 78 V CA -0.694 61.352 62.300 -0.424 0.000 0.860 78 V CB 1.655 32.827 31.823 -1.085 0.000 0.991 78 V HN 0.755 nan 8.190 nan 0.000 0.427 79 S N 4.730 120.357 115.700 -0.120 0.000 2.687 79 S HA 0.545 5.008 4.470 -0.011 0.000 0.283 79 S C 0.995 175.580 174.600 -0.024 0.000 1.170 79 S CA -0.710 57.452 58.200 -0.063 0.000 1.008 79 S CB 1.388 64.582 63.200 -0.010 0.000 1.026 79 S HN 0.576 nan 8.310 nan 0.000 0.541 80 M N 0.752 120.328 119.600 -0.041 0.000 2.117 80 M HA 0.003 4.476 4.480 -0.011 0.000 0.262 80 M C -0.980 175.459 176.300 0.231 0.000 1.065 80 M CA 1.609 56.915 55.300 0.010 0.000 1.114 80 M CB -1.650 30.847 32.600 -0.171 0.000 1.361 80 M HN 0.520 nan 8.290 nan 0.000 0.408 81 P HA -0.105 nan 4.420 nan 0.000 0.217 81 P C 1.400 178.765 177.300 0.109 0.000 1.150 81 P CA 1.300 64.477 63.100 0.129 0.000 0.832 81 P CB -0.156 31.591 31.700 0.078 0.000 0.787 82 I N -1.363 119.254 120.570 0.078 0.000 2.179 82 I HA -0.235 3.928 4.170 -0.011 0.000 0.242 82 I C 2.279 178.447 176.117 0.086 0.000 1.088 82 I CA 1.364 62.694 61.300 0.051 0.000 1.357 82 I CB -0.599 37.400 38.000 -0.002 0.000 1.051 82 I HN -0.101 nan 8.210 nan 0.000 0.409 83 L N 0.328 121.640 121.223 0.149 0.000 2.017 83 L HA -0.248 4.085 4.340 -0.011 0.000 0.208 83 L C 2.590 179.576 176.870 0.194 0.000 1.073 83 L CA 1.374 56.348 54.840 0.223 0.000 0.745 83 L CB -0.522 41.763 42.059 0.378 0.000 0.894 83 L HN 0.136 nan 8.230 nan 0.000 0.432 84 K N 0.444 120.964 120.400 0.201 0.000 2.063 84 K HA -0.250 4.063 4.320 -0.011 0.000 0.208 84 K C 1.705 178.322 176.600 0.028 0.000 1.048 84 K CA 1.893 58.192 56.287 0.019 0.000 0.928 84 K CB -0.268 32.225 32.500 -0.012 0.000 0.713 84 K HN 0.278 nan 8.250 nan 0.000 0.442 85 D N -0.359 120.072 120.400 0.052 0.000 2.144 85 D HA -0.139 4.494 4.640 -0.011 0.000 0.199 85 D C 1.594 177.917 176.300 0.039 0.000 0.984 85 D CA 1.001 55.022 54.000 0.036 0.000 0.834 85 D CB 0.024 40.845 40.800 0.035 0.000 0.955 85 D HN 0.311 nan 8.370 nan 0.000 0.465 86 I N -1.068 119.535 120.570 0.056 0.000 3.684 86 I HA 0.169 4.332 4.170 -0.011 0.000 0.304 86 I C 1.067 177.224 176.117 0.067 0.000 1.278 86 I CA 0.707 62.042 61.300 0.058 0.000 1.272 86 I CB -0.029 38.009 38.000 0.063 0.000 1.029 86 I HN 0.347 nan 8.210 nan 0.000 0.458 87 G N 0.606 109.448 108.800 0.070 0.000 2.134 87 G HA2 -0.197 3.756 3.960 -0.011 0.000 0.209 87 G HA3 -0.197 3.756 3.960 -0.011 0.000 0.209 87 G C 0.042 175.021 174.900 0.131 0.000 0.993 87 G CA 0.029 45.182 45.100 0.090 0.000 0.669 87 G HN 0.160 nan 8.290 nan 0.000 0.519 88 V N 3.018 123.004 119.914 0.120 0.000 2.350 88 V HA 0.557 4.670 4.120 -0.011 0.000 0.276 88 V C 0.923 177.056 176.094 0.065 0.000 1.028 88 V CA -0.054 62.323 62.300 0.128 0.000 0.860 88 V CB 1.220 33.154 31.823 0.186 0.000 0.990 88 V HN 0.562 nan 8.190 nan 0.000 0.453 89 H N 1.434 120.505 119.070 0.003 0.000 2.662 89 H HA 0.223 4.772 4.556 -0.012 0.000 0.268 89 H C -0.996 174.330 175.328 -0.003 0.000 1.152 89 H CA -0.576 55.270 56.048 -0.338 0.000 1.072 89 H CB 0.161 29.735 29.762 -0.312 0.000 1.660 89 H HN 0.524 nan 8.280 nan 0.000 0.584 90 W N 1.057 122.314 121.300 -0.072 0.000 2.761 90 W HA 0.558 5.209 4.660 -0.014 0.000 0.340 90 W C -0.899 175.759 176.519 0.232 0.000 1.072 90 W CA -0.886 56.511 57.345 0.086 0.000 1.215 90 W CB 2.196 31.604 29.460 -0.086 0.000 1.420 90 W HN -0.061 nan 8.180 nan 0.000 0.519 91 V N 4.739 124.863 119.914 0.349 0.000 2.932 91 V HA 0.524 4.637 4.120 -0.011 0.000 0.307 91 V C -0.973 175.183 176.094 0.103 0.000 1.147 91 V CA -1.058 61.339 62.300 0.163 0.000 0.951 91 V CB 1.754 33.549 31.823 -0.047 0.000 1.031 91 V HN 0.433 nan 8.190 nan 0.000 0.426 92 I N 6.777 127.391 120.570 0.072 0.000 2.395 92 I HA 0.442 4.605 4.170 -0.011 0.000 0.289 92 I C -0.520 175.606 176.117 0.016 0.000 1.023 92 I CA -0.153 61.179 61.300 0.053 0.000 1.350 92 I CB 1.092 39.121 38.000 0.049 0.000 1.409 92 I HN 0.385 nan 8.210 nan 0.000 0.507 93 L N 4.841 126.067 121.223 0.005 0.000 2.401 93 L HA 0.558 4.891 4.340 -0.011 0.000 0.266 93 L C 0.754 177.622 176.870 -0.003 0.000 0.991 93 L CA -0.644 54.187 54.840 -0.015 0.000 0.818 93 L CB 1.958 43.978 42.059 -0.064 0.000 1.321 93 L HN 0.852 nan 8.230 nan 0.000 0.413 94 G N 0.249 109.053 108.800 0.006 0.000 2.160 94 G HA2 -0.263 3.690 3.960 -0.011 0.000 0.251 94 G HA3 -0.263 3.690 3.960 -0.011 0.000 0.251 94 G C 0.309 175.206 174.900 -0.005 0.000 1.008 94 G CA 0.113 45.209 45.100 -0.007 0.000 0.724 94 G HN 0.799 nan 8.290 nan 0.000 0.514 95 H N 0.654 119.701 119.070 -0.039 0.000 2.948 95 H HA 0.215 4.765 4.556 -0.011 0.000 0.351 95 H C 1.794 177.077 175.328 -0.075 0.000 1.079 95 H CA 1.085 57.102 56.048 -0.053 0.000 1.407 95 H CB 1.002 30.745 29.762 -0.032 0.000 1.373 95 H HN 0.198 nan 8.280 nan 0.000 0.605 96 S N 2.981 118.353 115.700 -0.547 0.000 2.387 96 S HA -0.193 4.271 4.470 -0.011 0.000 0.230 96 S C 1.669 176.162 174.600 -0.179 0.000 1.035 96 S CA 1.907 59.913 58.200 -0.323 0.000 1.014 96 S CB -0.028 62.931 63.200 -0.402 0.000 0.836 96 S HN 0.763 nan 8.310 nan 0.000 0.466 97 E N 0.155 120.408 120.200 0.089 0.000 2.153 97 E HA -0.094 4.249 4.350 -0.011 0.000 0.194 97 E C 2.492 179.020 176.600 -0.120 0.000 0.988 97 E CA 0.952 57.270 56.400 -0.137 0.000 0.811 97 E CB -0.039 29.744 29.700 0.137 0.000 0.746 97 E HN 0.493 nan 8.360 nan 0.000 0.466 98 R N 0.284 120.862 120.500 0.129 0.000 2.093 98 R HA 0.067 4.400 4.340 -0.011 0.000 0.224 98 R C 2.261 178.596 176.300 0.060 0.000 1.101 98 R CA 0.518 56.747 56.100 0.216 0.000 0.979 98 R CB -0.103 30.342 30.300 0.243 0.000 0.877 98 R HN 0.073 nan 8.270 nan 0.000 0.441 99 R N -0.127 120.360 120.500 -0.022 0.000 2.120 99 R HA -0.063 4.270 4.340 -0.011 0.000 0.234 99 R C 1.835 178.077 176.300 -0.096 0.000 1.123 99 R CA 1.672 57.739 56.100 -0.055 0.000 0.975 99 R CB -0.137 30.113 30.300 -0.082 0.000 0.866 99 R HN 0.149 nan 8.270 nan 0.000 0.446 100 T N -0.704 113.728 114.554 -0.202 0.000 2.953 100 T HA 0.011 4.355 4.350 -0.011 0.000 0.247 100 T C 1.081 175.656 174.700 -0.208 0.000 1.029 100 T CA 0.810 62.759 62.100 -0.252 0.000 1.144 100 T CB -0.051 68.570 68.868 -0.412 0.000 0.870 100 T HN 0.139 nan 8.240 nan 0.000 0.446 101 Y N -0.470 119.642 120.300 -0.314 0.000 2.436 101 Y HA 0.252 4.796 4.550 -0.011 0.000 0.288 101 Y C 0.835 176.440 175.900 -0.491 0.000 1.112 101 Y CA -0.454 57.309 58.100 -0.561 0.000 1.220 101 Y CB -0.048 37.697 38.460 -1.191 0.000 1.073 101 Y HN 0.264 nan 8.280 nan 0.000 0.552 102 Y N -1.040 119.355 120.300 0.159 0.000 2.716 102 Y HA 0.523 5.066 4.550 -0.012 0.000 0.260 102 Y C 1.531 177.463 175.900 0.054 0.000 1.141 102 Y CA -0.874 57.288 58.100 0.102 0.000 1.168 102 Y CB 0.635 39.156 38.460 0.101 0.000 1.189 102 Y HN 0.135 nan 8.280 nan 0.000 0.549 103 G N 0.331 109.199 108.800 0.113 0.000 2.162 103 G HA2 -0.293 3.661 3.960 -0.011 0.000 0.260 103 G HA3 -0.293 3.661 3.960 -0.011 0.000 0.260 103 G C 0.025 174.953 174.900 0.046 0.000 0.976 103 G CA -0.066 45.076 45.100 0.070 0.000 0.655 103 G HN 0.439 nan 8.290 nan 0.000 0.533 104 E N 2.276 122.503 120.200 0.046 0.000 1.932 104 E HA 0.343 4.687 4.350 -0.011 0.000 0.275 104 E C 1.197 177.795 176.600 -0.003 0.000 1.159 104 E CA 0.368 56.781 56.400 0.022 0.000 0.905 104 E CB 0.317 30.036 29.700 0.032 0.000 1.059 104 E HN 0.543 nan 8.360 nan 0.000 0.400 105 T N -0.282 114.268 114.554 -0.006 0.000 2.766 105 T HA 0.017 4.361 4.350 -0.011 0.000 0.295 105 T C 0.970 175.656 174.700 -0.024 0.000 1.024 105 T CA -0.724 61.368 62.100 -0.015 0.000 1.018 105 T CB 1.012 69.874 68.868 -0.010 0.000 1.002 105 T HN 0.182 nan 8.240 nan 0.000 0.532 106 D N 0.112 120.496 120.400 -0.028 0.000 2.123 106 D HA -0.130 4.504 4.640 -0.011 0.000 0.196 106 D C 1.917 178.198 176.300 -0.032 0.000 0.992 106 D CA 1.677 55.656 54.000 -0.035 0.000 0.833 106 D CB -0.195 40.584 40.800 -0.035 0.000 0.954 106 D HN 0.836 nan 8.370 nan 0.000 0.455 107 E N 0.778 120.964 120.200 -0.024 0.000 2.051 107 E HA -0.117 4.226 4.350 -0.011 0.000 0.192 107 E C 2.218 178.801 176.600 -0.029 0.000 0.991 107 E CA 0.756 57.142 56.400 -0.022 0.000 0.799 107 E CB -0.365 29.327 29.700 -0.014 0.000 0.748 107 E HN 0.279 nan 8.360 nan 0.000 0.449 108 I N -0.325 120.228 120.570 -0.028 0.000 2.179 108 I HA -0.256 3.907 4.170 -0.011 0.000 0.242 108 I C 2.220 178.311 176.117 -0.044 0.000 1.088 108 I CA 0.845 62.125 61.300 -0.034 0.000 1.357 108 I CB -0.194 37.792 38.000 -0.024 0.000 1.051 108 I HN 0.064 nan 8.210 nan 0.000 0.409 109 V N 1.012 120.901 119.914 -0.042 0.000 2.295 109 V HA -0.322 3.791 4.120 -0.011 0.000 0.246 109 V C 2.717 178.771 176.094 -0.067 0.000 1.049 109 V CA 2.055 64.324 62.300 -0.052 0.000 1.024 109 V CB -1.107 30.686 31.823 -0.050 0.000 0.648 109 V HN 0.509 nan 8.190 nan 0.000 0.447 110 A N -0.588 122.196 122.820 -0.060 0.000 1.908 110 A HA -0.325 3.988 4.320 -0.011 0.000 0.218 110 A C 2.184 179.727 177.584 -0.068 0.000 1.181 110 A CA 2.328 54.326 52.037 -0.065 0.000 0.627 110 A CB -0.582 18.391 19.000 -0.045 0.000 0.818 110 A HN 0.544 nan 8.150 nan 0.000 0.445 111 Q N 0.025 119.791 119.800 -0.058 0.000 2.084 111 Q HA -0.138 4.196 4.340 -0.011 0.000 0.202 111 Q C 1.980 177.933 176.000 -0.079 0.000 0.978 111 Q CA 2.166 57.934 55.803 -0.059 0.000 0.844 111 Q CB -0.252 28.456 28.738 -0.051 0.000 0.898 111 Q HN 0.686 nan 8.270 nan 0.000 0.426 112 K N -0.868 119.480 120.400 -0.088 0.000 2.032 112 K HA -0.121 4.192 4.320 -0.011 0.000 0.209 112 K C 2.018 178.541 176.600 -0.129 0.000 1.048 112 K CA 1.563 57.783 56.287 -0.111 0.000 0.927 112 K CB -0.246 32.191 32.500 -0.106 0.000 0.712 112 K HN 0.083 nan 8.250 nan 0.000 0.441 113 V N 1.754 121.594 119.914 -0.123 0.000 2.343 113 V HA -0.282 3.831 4.120 -0.011 0.000 0.247 113 V C 2.592 178.602 176.094 -0.139 0.000 1.051 113 V CA 2.241 64.454 62.300 -0.144 0.000 1.036 113 V CB -0.651 31.076 31.823 -0.159 0.000 0.654 113 V HN 0.471 nan 8.190 nan 0.000 0.451 114 S N -0.223 115.408 115.700 -0.115 0.000 2.368 114 S HA -0.231 4.232 4.470 -0.011 0.000 0.225 114 S C 1.851 176.408 174.600 -0.072 0.000 1.030 114 S CA 1.483 59.627 58.200 -0.092 0.000 0.999 114 S CB -0.449 62.712 63.200 -0.066 0.000 0.844 114 S HN 0.645 nan 8.310 nan 0.000 0.459 115 E N 1.943 122.098 120.200 -0.076 0.000 2.077 115 E HA -0.040 4.304 4.350 -0.011 0.000 0.193 115 E C 2.521 179.086 176.600 -0.060 0.000 0.989 115 E CA 1.199 57.561 56.400 -0.063 0.000 0.800 115 E CB -0.675 28.977 29.700 -0.079 0.000 0.746 115 E HN 0.706 nan 8.360 nan 0.000 0.452 116 A N 1.003 123.750 122.820 -0.121 0.000 1.902 116 A HA -0.183 4.130 4.320 -0.011 0.000 0.217 116 A C 2.613 180.232 177.584 0.059 0.000 1.181 116 A CA 1.375 53.331 52.037 -0.136 0.000 0.623 116 A CB -0.891 17.929 19.000 -0.300 0.000 0.818 116 A HN 0.327 nan 8.150 nan 0.000 0.443 117 C N -0.724 118.564 119.300 -0.020 0.000 2.429 117 C HA -0.065 4.388 4.460 -0.011 0.000 0.277 117 C C 2.679 177.680 174.990 0.018 0.000 1.262 117 C CA 1.324 60.334 59.018 -0.014 0.000 1.733 117 C CB -0.982 26.707 27.740 -0.084 0.000 2.010 117 C HN 0.725 nan 8.230 nan 0.000 0.483 118 K N 0.533 120.940 120.400 0.012 0.000 2.152 118 K HA -0.185 4.128 4.320 -0.011 0.000 0.206 118 K C 1.702 178.333 176.600 0.051 0.000 1.048 118 K CA 1.418 57.718 56.287 0.021 0.000 0.933 118 K CB -0.159 32.347 32.500 0.010 0.000 0.721 118 K HN 0.582 nan 8.250 nan 0.000 0.447 119 Q N -0.873 118.993 119.800 0.111 0.000 2.322 119 Q HA 0.086 4.419 4.340 -0.011 0.000 0.203 119 Q C 0.399 176.488 176.000 0.148 0.000 0.923 119 Q CA 0.410 56.314 55.803 0.167 0.000 0.949 119 Q CB 0.752 29.656 28.738 0.277 0.000 1.039 119 Q HN 0.606 nan 8.270 nan 0.000 0.496 120 G N 0.616 109.472 108.800 0.093 0.000 2.136 120 G HA2 -0.264 3.690 3.960 -0.011 0.000 0.242 120 G HA3 -0.264 3.690 3.960 -0.011 0.000 0.242 120 G C -0.223 174.626 174.900 -0.085 0.000 0.989 120 G CA -0.369 44.718 45.100 -0.022 0.000 0.682 120 G HN 0.247 nan 8.290 nan 0.000 0.522 121 F N 0.449 120.359 119.950 -0.067 0.000 2.382 121 F HA 0.680 5.200 4.527 -0.012 0.000 0.331 121 F C 1.200 176.854 175.800 -0.243 0.000 1.121 121 F CA -0.684 57.253 58.000 -0.105 0.000 1.183 121 F CB 0.724 39.668 39.000 -0.092 0.000 1.207 121 F HN -0.072 nan 8.300 nan 0.000 0.555 122 M N 2.735 122.143 119.600 -0.321 0.000 2.185 122 M HA 0.305 4.778 4.480 -0.011 0.000 0.357 122 M C -0.764 175.255 176.300 -0.468 0.000 1.260 122 M CA -0.370 54.500 55.300 -0.716 0.000 1.124 122 M CB 0.908 32.361 32.600 -1.911 0.000 1.600 122 M HN 0.151 nan 8.290 nan 0.000 0.467 123 V N 5.344 125.066 119.914 -0.320 0.000 2.487 123 V HA 0.473 4.587 4.120 -0.011 0.000 0.298 123 V C -0.032 176.013 176.094 -0.081 0.000 1.028 123 V CA -0.645 61.569 62.300 -0.142 0.000 0.860 123 V CB 2.079 33.818 31.823 -0.140 0.000 0.991 123 V HN 0.683 nan 8.190 nan 0.000 0.427 124 I N 4.510 125.103 120.570 0.038 0.000 2.287 124 I HA 0.528 4.692 4.170 -0.011 0.000 0.290 124 I C 0.614 176.743 176.117 0.020 0.000 1.069 124 I CA -0.144 61.203 61.300 0.078 0.000 1.237 124 I CB 1.136 39.236 38.000 0.167 0.000 1.418 124 I HN 0.688 nan 8.210 nan 0.000 0.481 125 A N 6.087 128.895 122.820 -0.021 0.000 2.260 125 A HA 0.445 4.758 4.320 -0.011 0.000 0.308 125 A C -0.409 177.153 177.584 -0.036 0.000 1.254 125 A CA -0.305 51.703 52.037 -0.048 0.000 0.874 125 A CB 0.561 19.502 19.000 -0.098 0.000 1.153 125 A HN 0.756 nan 8.150 nan 0.000 0.527 126 C N 4.690 123.964 119.300 -0.043 0.000 2.350 126 C HA 0.752 5.206 4.460 -0.011 0.000 0.348 126 C C 0.131 175.071 174.990 -0.084 0.000 1.260 126 C CA -0.397 58.578 59.018 -0.072 0.000 1.966 126 C CB -0.062 27.608 27.740 -0.116 0.000 2.380 126 C HN 0.746 nan 8.230 nan 0.000 0.535 127 I N 1.737 122.264 120.570 -0.070 0.000 3.074 127 I HA 0.973 5.136 4.170 -0.011 0.000 0.310 127 I C -0.370 175.740 176.117 -0.010 0.000 1.153 127 I CA -0.485 60.794 61.300 -0.035 0.000 0.993 127 I CB 1.545 39.539 38.000 -0.009 0.000 1.237 127 I HN 0.866 nan 8.210 nan 0.000 0.443 128 G N 3.054 111.872 108.800 0.029 0.000 2.368 128 G HA2 0.310 4.263 3.960 -0.011 0.000 0.303 128 G HA3 0.310 4.263 3.960 -0.011 0.000 0.303 128 G C -1.583 173.340 174.900 0.040 0.000 1.590 128 G CA -0.578 44.558 45.100 0.060 0.000 0.938 128 G HN 1.114 nan 8.290 nan 0.000 0.675 129 E N 0.140 120.416 120.200 0.127 0.000 2.250 129 E HA 0.674 5.017 4.350 -0.011 0.000 0.269 129 E C 0.548 177.230 176.600 0.137 0.000 1.018 129 E CA -0.078 56.400 56.400 0.130 0.000 0.873 129 E CB 1.249 31.072 29.700 0.204 0.000 1.134 129 E HN 0.869 nan 8.360 nan 0.000 0.403 130 T N -0.492 114.145 114.554 0.138 0.000 2.816 130 T HA 0.148 4.491 4.350 -0.011 0.000 0.282 130 T C 1.333 176.213 174.700 0.299 0.000 0.993 130 T CA -0.593 61.611 62.100 0.173 0.000 0.994 130 T CB 0.744 69.666 68.868 0.089 0.000 1.025 130 T HN 0.424 nan 8.240 nan 0.000 0.529 131 L N 0.605 122.007 121.223 0.297 0.000 2.013 131 L HA -0.099 4.234 4.340 -0.011 0.000 0.212 131 L C 2.803 179.698 176.870 0.042 0.000 1.073 131 L CA 2.060 56.981 54.840 0.135 0.000 0.753 131 L CB -1.074 41.034 42.059 0.083 0.000 0.890 131 L HN 0.871 nan 8.230 nan 0.000 0.432 132 Q N -0.505 119.327 119.800 0.053 0.000 2.084 132 Q HA -0.229 4.105 4.340 -0.011 0.000 0.202 132 Q C 2.226 178.246 176.000 0.034 0.000 0.978 132 Q CA 1.917 57.736 55.803 0.027 0.000 0.844 132 Q CB -0.271 28.481 28.738 0.024 0.000 0.898 132 Q HN 0.670 nan 8.270 nan 0.000 0.426 133 Q N -0.500 119.337 119.800 0.061 0.000 2.084 133 Q HA -0.175 4.158 4.340 -0.011 0.000 0.202 133 Q C 2.174 178.216 176.000 0.071 0.000 0.978 133 Q CA 1.632 57.474 55.803 0.064 0.000 0.844 133 Q CB -0.222 28.563 28.738 0.078 0.000 0.898 133 Q HN 0.315 nan 8.270 nan 0.000 0.426 134 R N 0.752 121.312 120.500 0.100 0.000 2.073 134 R HA -0.205 4.128 4.340 -0.011 0.000 0.234 134 R C 1.980 178.283 176.300 0.005 0.000 1.134 134 R CA 1.595 57.743 56.100 0.080 0.000 0.952 134 R CB -0.010 30.346 30.300 0.093 0.000 0.850 134 R HN 0.081 nan 8.270 nan 0.000 0.433 135 E N 0.176 120.359 120.200 -0.027 0.000 2.153 135 E HA -0.096 4.247 4.350 -0.011 0.000 0.194 135 E C 1.222 177.814 176.600 -0.014 0.000 0.988 135 E CA 1.439 57.816 56.400 -0.039 0.000 0.811 135 E CB -0.048 29.624 29.700 -0.047 0.000 0.746 135 E HN 0.477 nan 8.360 nan 0.000 0.466 136 A N 0.141 122.962 122.820 0.002 0.000 2.259 136 A HA 0.043 4.356 4.320 -0.011 0.000 0.208 136 A C 0.232 177.823 177.584 0.012 0.000 1.201 136 A CA 0.435 52.476 52.037 0.007 0.000 0.824 136 A CB -0.288 18.719 19.000 0.011 0.000 0.838 136 A HN 0.305 nan 8.150 nan 0.000 0.485 137 N N -0.654 118.055 118.700 0.015 0.000 2.754 137 N HA -0.189 4.544 4.740 -0.011 0.000 0.248 137 N C 0.239 175.765 175.510 0.026 0.000 1.093 137 N CA 1.368 54.431 53.050 0.021 0.000 0.699 137 N CB -1.581 36.914 38.487 0.013 0.000 1.016 137 N HN 0.817 nan 8.380 nan 0.000 0.552 138 Q N -1.312 118.509 119.800 0.035 0.000 2.219 138 Q HA 0.173 4.506 4.340 -0.011 0.000 0.209 138 Q C 1.307 177.333 176.000 0.043 0.000 0.854 138 Q CA 0.276 56.099 55.803 0.033 0.000 0.960 138 Q CB 0.397 29.153 28.738 0.030 0.000 1.116 138 Q HN 0.305 nan 8.270 nan 0.000 0.500 139 T N 1.054 115.647 114.554 0.064 0.000 2.635 139 T HA -0.267 4.077 4.350 -0.011 0.000 0.267 139 T C 1.966 176.684 174.700 0.029 0.000 1.040 139 T CA 1.658 63.808 62.100 0.083 0.000 1.156 139 T CB -0.218 68.724 68.868 0.124 0.000 0.863 139 T HN 0.444 nan 8.240 nan 0.000 0.430 140 A N 1.591 124.417 122.820 0.011 0.000 1.877 140 A HA -0.142 4.172 4.320 -0.011 0.000 0.216 140 A C 2.268 179.834 177.584 -0.031 0.000 1.186 140 A CA 1.866 53.891 52.037 -0.019 0.000 0.620 140 A CB -0.512 18.486 19.000 -0.003 0.000 0.822 140 A HN 0.493 nan 8.150 nan 0.000 0.443 141 K N -0.515 119.878 120.400 -0.011 0.000 2.063 141 K HA -0.078 4.235 4.320 -0.011 0.000 0.208 141 K C 1.852 178.428 176.600 -0.039 0.000 1.048 141 K CA 1.446 57.722 56.287 -0.019 0.000 0.928 141 K CB -0.384 32.114 32.500 -0.003 0.000 0.713 141 K HN 0.292 nan 8.250 nan 0.000 0.442 142 V N 1.065 120.966 119.914 -0.020 0.000 2.270 142 V HA -0.236 3.877 4.120 -0.011 0.000 0.245 142 V C 2.317 178.378 176.094 -0.054 0.000 1.043 142 V CA 1.983 64.270 62.300 -0.021 0.000 1.014 142 V CB -0.473 31.359 31.823 0.015 0.000 0.645 142 V HN 0.284 nan 8.190 nan 0.000 0.447 143 V N -1.521 118.360 119.914 -0.055 0.000 2.515 143 V HA -0.172 3.941 4.120 -0.011 0.000 0.250 143 V C 2.174 178.152 176.094 -0.194 0.000 1.058 143 V CA 1.773 64.018 62.300 -0.092 0.000 1.064 143 V CB -0.861 30.904 31.823 -0.097 0.000 0.675 143 V HN 0.456 nan 8.190 nan 0.000 0.461 144 L N 0.506 121.590 121.223 -0.232 0.000 2.093 144 L HA -0.078 4.255 4.340 -0.011 0.000 0.208 144 L C 2.864 179.484 176.870 -0.416 0.000 1.085 144 L CA 1.713 56.295 54.840 -0.430 0.000 0.755 144 L CB -0.729 41.113 42.059 -0.362 0.000 0.904 144 L HN 0.335 nan 8.230 nan 0.000 0.435 145 S N -0.560 115.011 115.700 -0.215 0.000 2.368 145 S HA -0.198 4.265 4.470 -0.011 0.000 0.224 145 S C 1.959 176.466 174.600 -0.154 0.000 1.029 145 S CA 1.161 59.270 58.200 -0.151 0.000 0.988 145 S CB -0.110 63.042 63.200 -0.079 0.000 0.838 145 S HN 0.446 nan 8.310 nan 0.000 0.462 146 Q N 0.209 119.922 119.800 -0.146 0.000 2.079 146 Q HA -0.078 4.255 4.340 -0.011 0.000 0.200 146 Q C 2.269 178.178 176.000 -0.152 0.000 0.974 146 Q CA 1.609 57.341 55.803 -0.119 0.000 0.840 146 Q CB -0.389 28.295 28.738 -0.090 0.000 0.898 146 Q HN 0.446 nan 8.270 nan 0.000 0.430 147 T N 0.606 115.015 114.554 -0.241 0.000 2.737 147 T HA -0.148 4.196 4.350 -0.011 0.000 0.265 147 T C 2.143 176.659 174.700 -0.306 0.000 1.038 147 T CA 1.494 63.432 62.100 -0.270 0.000 1.144 147 T CB -0.282 68.356 68.868 -0.384 0.000 0.866 147 T HN 0.446 nan 8.240 nan 0.000 0.434 148 S N 2.038 117.449 115.700 -0.482 0.000 2.399 148 S HA 0.011 4.474 4.470 -0.011 0.000 0.231 148 S C 2.411 177.007 174.600 -0.006 0.000 1.022 148 S CA 0.931 58.994 58.200 -0.228 0.000 0.983 148 S CB -0.612 62.509 63.200 -0.132 0.000 0.803 148 S HN 0.485 nan 8.310 nan 0.000 0.480 149 A N 2.088 124.877 122.820 -0.053 0.000 1.902 149 A HA 0.069 4.382 4.320 -0.011 0.000 0.217 149 A C 2.216 179.797 177.584 -0.006 0.000 1.181 149 A CA 1.493 53.520 52.037 -0.016 0.000 0.623 149 A CB -0.860 18.117 19.000 -0.037 0.000 0.818 149 A HN 0.577 nan 8.150 nan 0.000 0.443 150 I N -0.195 120.356 120.570 -0.032 0.000 2.142 150 I HA -0.298 3.865 4.170 -0.011 0.000 0.240 150 I C 2.985 179.105 176.117 0.006 0.000 1.078 150 I CA 1.174 62.443 61.300 -0.053 0.000 1.343 150 I CB -0.360 37.574 38.000 -0.110 0.000 1.046 150 I HN 0.350 nan 8.210 nan 0.000 0.405 151 A N 0.674 123.587 122.820 0.154 0.000 1.940 151 A HA -0.188 4.125 4.320 -0.011 0.000 0.219 151 A C 2.478 180.224 177.584 0.269 0.000 1.176 151 A CA 1.845 54.118 52.037 0.394 0.000 0.631 151 A CB -0.864 18.581 19.000 0.742 0.000 0.814 151 A HN 0.458 nan 8.150 nan 0.000 0.446 152 A N -0.583 122.348 122.820 0.185 0.000 2.125 152 A HA -0.093 4.220 4.320 -0.011 0.000 0.219 152 A C 1.865 179.501 177.584 0.087 0.000 1.156 152 A CA 1.557 53.676 52.037 0.136 0.000 0.671 152 A CB -0.282 18.778 19.000 0.099 0.000 0.794 152 A HN 0.557 nan 8.150 nan 0.000 0.459 153 K N -0.886 119.548 120.400 0.056 0.000 2.372 153 K HA 0.367 4.681 4.320 -0.011 0.000 0.200 153 K C -0.598 176.007 176.600 0.008 0.000 1.022 153 K CA -0.075 56.224 56.287 0.020 0.000 1.125 153 K CB 0.322 32.816 32.500 -0.011 0.000 0.855 153 K HN 0.356 nan 8.250 nan 0.000 0.524 154 L N 0.750 121.997 121.223 0.040 0.000 2.329 154 L HA 0.262 4.595 4.340 -0.011 0.000 0.279 154 L C 0.426 177.369 176.870 0.121 0.000 1.014 154 L CA -0.651 54.201 54.840 0.021 0.000 0.814 154 L CB 1.864 43.856 42.059 -0.112 0.000 1.257 154 L HN -0.115 nan 8.230 nan 0.000 0.424 155 T N 0.818 115.429 114.554 0.094 0.000 2.813 155 T HA 0.019 4.362 4.350 -0.011 0.000 0.297 155 T C 1.127 175.965 174.700 0.230 0.000 1.036 155 T CA -0.039 62.137 62.100 0.126 0.000 1.044 155 T CB 0.939 69.849 68.868 0.071 0.000 0.993 155 T HN 0.722 nan 8.240 nan 0.000 0.535 156 K N 1.114 121.631 120.400 0.195 0.000 2.032 156 K HA -0.152 4.161 4.320 -0.011 0.000 0.209 156 K C 1.339 178.085 176.600 0.244 0.000 1.048 156 K CA 2.042 58.460 56.287 0.220 0.000 0.927 156 K CB -0.124 32.419 32.500 0.071 0.000 0.712 156 K HN 0.551 nan 8.250 nan 0.000 0.441 157 D N 0.192 120.678 120.400 0.144 0.000 2.264 157 D HA -0.088 4.545 4.640 -0.011 0.000 0.208 157 D C 1.592 177.961 176.300 0.115 0.000 0.966 157 D CA 0.985 55.052 54.000 0.112 0.000 0.864 157 D CB -0.066 40.771 40.800 0.062 0.000 0.933 157 D HN 0.373 nan 8.370 nan 0.000 0.499 158 A N -0.122 122.762 122.820 0.107 0.000 2.070 158 A HA -0.149 4.164 4.320 -0.011 0.000 0.220 158 A C 1.791 179.373 177.584 -0.004 0.000 1.159 158 A CA 0.651 52.696 52.037 0.012 0.000 0.656 158 A CB -1.011 17.955 19.000 -0.057 0.000 0.800 158 A HN 0.267 nan 8.150 nan 0.000 0.453 159 W N 0.642 121.943 121.300 0.002 0.000 2.468 159 W HA -0.063 4.591 4.660 -0.011 0.000 0.262 159 W C 1.901 178.416 176.519 -0.006 0.000 1.241 159 W CA 0.880 58.227 57.345 0.004 0.000 1.232 159 W CB -0.301 29.170 29.460 0.018 0.000 1.124 159 W HN 0.360 nan 8.180 nan 0.000 0.597 160 N N 0.118 118.920 118.700 0.170 0.000 2.443 160 N HA -0.151 4.582 4.740 -0.011 0.000 0.184 160 N C 1.105 176.625 175.510 0.018 0.000 1.037 160 N CA 1.134 54.237 53.050 0.090 0.000 0.896 160 N CB -0.145 38.377 38.487 0.058 0.000 0.959 160 N HN 0.454 nan 8.380 nan 0.000 0.442 161 Q N -0.181 119.599 119.800 -0.033 0.000 2.319 161 Q HA 0.178 4.511 4.340 -0.011 0.000 0.202 161 Q C -0.271 175.624 176.000 -0.174 0.000 0.896 161 Q CA -0.033 55.696 55.803 -0.125 0.000 0.942 161 Q CB 1.130 29.795 28.738 -0.121 0.000 1.083 161 Q HN -0.007 nan 8.270 nan 0.000 0.510 162 V N 0.993 120.835 119.914 -0.119 0.000 2.472 162 V HA 0.320 4.433 4.120 -0.011 0.000 0.290 162 V C -0.221 175.857 176.094 -0.027 0.000 1.037 162 V CA -0.614 61.597 62.300 -0.149 0.000 0.908 162 V CB 1.861 33.486 31.823 -0.330 0.000 0.985 162 V HN -0.156 nan 8.190 nan 0.000 0.454 163 V N 5.820 125.721 119.914 -0.022 0.000 2.588 163 V HA 0.473 4.586 4.120 -0.011 0.000 0.304 163 V C -0.285 175.837 176.094 0.046 0.000 1.042 163 V CA -0.551 61.786 62.300 0.061 0.000 0.877 163 V CB 1.851 33.745 31.823 0.120 0.000 0.996 163 V HN 0.621 nan 8.190 nan 0.000 0.425 164 L N 3.788 125.053 121.223 0.070 0.000 2.334 164 L HA 0.814 5.147 4.340 -0.011 0.000 0.277 164 L C 0.338 177.228 176.870 0.033 0.000 1.075 164 L CA -0.435 54.429 54.840 0.040 0.000 0.804 164 L CB 1.619 43.707 42.059 0.049 0.000 1.174 164 L HN 0.750 nan 8.230 nan 0.000 0.438 165 A N 2.969 125.799 122.820 0.017 0.000 2.310 165 A HA 0.372 4.686 4.320 -0.011 0.000 0.304 165 A C -1.272 176.307 177.584 -0.009 0.000 1.231 165 A CA -0.389 51.654 52.037 0.011 0.000 0.799 165 A CB 0.444 19.446 19.000 0.004 0.000 1.162 165 A HN 0.554 nan 8.150 nan 0.000 0.486 166 Y N 2.431 122.657 120.300 -0.123 0.000 2.452 166 Y HA 0.427 4.969 4.550 -0.012 0.000 0.348 166 Y C -0.168 175.633 175.900 -0.165 0.000 0.985 166 Y CA -0.467 57.562 58.100 -0.118 0.000 1.214 166 Y CB 0.594 38.993 38.460 -0.101 0.000 1.136 166 Y HN 0.653 nan 8.280 nan 0.000 0.523 167 E N 8.963 128.727 120.200 -0.727 0.000 2.331 167 E HA 0.254 4.597 4.350 -0.011 0.000 0.243 167 E C -2.752 173.328 176.600 -0.867 0.000 0.925 167 E CA -2.309 53.598 56.400 -0.822 0.000 0.760 167 E CB 1.112 30.480 29.700 -0.553 0.000 1.254 167 E HN 0.471 nan 8.360 nan 0.000 0.419 168 P HA -0.066 nan 4.420 nan 0.000 0.264 168 P C 1.044 177.848 177.300 -0.827 0.000 1.193 168 P CA -0.003 62.526 63.100 -0.951 0.000 0.763 168 P CB 0.945 31.773 31.700 -1.454 0.000 0.810 169 V N 3.864 123.490 119.914 -0.480 0.000 2.407 169 V HA -0.184 3.929 4.120 -0.011 0.000 0.248 169 V C 2.004 177.982 176.094 -0.194 0.000 1.055 169 V CA 1.677 63.810 62.300 -0.279 0.000 1.049 169 V CB -1.337 30.412 31.823 -0.123 0.000 0.662 169 V HN 0.726 nan 8.190 nan 0.000 0.455 170 W N 0.524 121.802 121.300 -0.037 0.000 2.611 170 W HA 0.161 4.813 4.660 -0.014 0.000 0.251 170 W C 1.740 178.260 176.519 0.002 0.000 1.265 170 W CA 0.725 58.064 57.345 -0.010 0.000 1.295 170 W CB -0.670 28.795 29.460 0.009 0.000 1.129 170 W HN 0.309 nan 8.180 nan 0.000 0.630 171 A N 0.894 123.501 122.820 -0.355 0.000 2.267 171 A HA 0.251 4.564 4.320 -0.011 0.000 0.213 171 A C 0.818 178.320 177.584 -0.136 0.000 1.192 171 A CA -0.204 51.696 52.037 -0.228 0.000 0.851 171 A CB -0.435 18.264 19.000 -0.500 0.000 0.881 171 A HN 0.187 nan 8.150 nan 0.000 0.494 172 I N 0.663 121.141 120.570 -0.153 0.000 2.363 172 I HA 0.343 4.506 4.170 -0.011 0.000 0.292 172 I C 1.480 177.591 176.117 -0.010 0.000 1.075 172 I CA 0.750 61.993 61.300 -0.094 0.000 1.333 172 I CB 0.444 38.374 38.000 -0.117 0.000 1.415 172 I HN 0.404 nan 8.210 nan 0.000 0.502 173 G N 4.219 113.027 108.800 0.013 0.000 2.189 173 G HA2 -0.351 3.602 3.960 -0.011 0.000 0.267 173 G HA3 -0.351 3.602 3.960 -0.011 0.000 0.267 173 G C 0.840 175.768 174.900 0.047 0.000 0.975 173 G CA 0.841 45.963 45.100 0.037 0.000 0.644 173 G HN 0.685 nan 8.290 nan 0.000 0.537 174 T N -2.863 111.725 114.554 0.057 0.000 3.022 174 T HA 0.445 4.789 4.350 -0.011 0.000 0.250 174 T C 2.510 177.259 174.700 0.081 0.000 1.060 174 T CA 1.593 63.740 62.100 0.077 0.000 1.013 174 T CB 0.441 69.376 68.868 0.113 0.000 0.982 174 T HN 2.110 nan 8.240 nan 0.000 0.508 175 G N 2.246 111.092 108.800 0.077 0.000 2.257 175 G HA2 -0.276 3.677 3.960 -0.011 0.000 0.267 175 G HA3 -0.276 3.677 3.960 -0.011 0.000 0.267 175 G C 0.334 175.297 174.900 0.106 0.000 0.984 175 G CA 0.213 45.359 45.100 0.078 0.000 0.626 175 G HN 0.553 nan 8.290 nan 0.000 0.540 176 K N 1.283 121.770 120.400 0.146 0.000 2.278 176 K HA 0.426 4.739 4.320 -0.011 0.000 0.237 176 K C 0.646 177.407 176.600 0.267 0.000 1.229 176 K CA -0.254 56.165 56.287 0.219 0.000 1.155 176 K CB 0.791 33.486 32.500 0.325 0.000 1.590 176 K HN 0.345 nan 8.250 nan 0.000 0.290 177 V N 1.683 121.712 119.914 0.191 0.000 2.872 177 V HA 0.095 4.208 4.120 -0.011 0.000 0.307 177 V C 0.394 176.638 176.094 0.250 0.000 1.072 177 V CA -0.320 62.095 62.300 0.192 0.000 1.148 177 V CB 0.667 32.565 31.823 0.125 0.000 0.954 177 V HN 0.770 nan 8.190 nan 0.000 0.490 178 A N 4.938 127.884 122.820 0.210 0.000 2.445 178 A HA 0.499 4.812 4.320 -0.011 0.000 0.242 178 A C 0.685 178.283 177.584 0.023 0.000 1.075 178 A CA 0.366 52.537 52.037 0.223 0.000 0.777 178 A CB -0.012 19.059 19.000 0.119 0.000 1.013 178 A HN 1.329 nan 8.150 nan 0.000 0.493 179 T N 0.285 114.889 114.554 0.083 0.000 2.813 179 T HA 0.309 4.652 4.350 -0.011 0.000 0.297 179 T C -1.825 172.839 174.700 -0.060 0.000 1.036 179 T CA -0.881 61.224 62.100 0.009 0.000 1.044 179 T CB 0.370 69.259 68.868 0.035 0.000 0.993 179 T HN 0.351 nan 8.240 nan 0.000 0.535 180 P HA -0.059 nan 4.420 nan 0.000 0.216 180 P C 1.252 178.517 177.300 -0.059 0.000 1.150 180 P CA 1.038 64.087 63.100 -0.084 0.000 0.837 180 P CB 0.050 31.720 31.700 -0.049 0.000 0.786 181 E N -0.661 119.526 120.200 -0.021 0.000 2.072 181 E HA -0.162 4.181 4.350 -0.011 0.000 0.191 181 E C 2.175 178.791 176.600 0.027 0.000 0.985 181 E CA 1.064 57.463 56.400 -0.001 0.000 0.801 181 E CB -0.718 28.987 29.700 0.008 0.000 0.750 181 E HN 0.354 nan 8.360 nan 0.000 0.452 182 Q N 0.031 119.867 119.800 0.059 0.000 2.030 182 Q HA -0.160 4.173 4.340 -0.011 0.000 0.204 182 Q C 2.252 178.347 176.000 0.158 0.000 0.986 182 Q CA 1.593 57.479 55.803 0.138 0.000 0.843 182 Q CB -0.273 28.604 28.738 0.231 0.000 0.904 182 Q HN 0.321 nan 8.270 nan 0.000 0.420 183 A N 0.735 123.604 122.820 0.082 0.000 1.877 183 A HA -0.270 4.043 4.320 -0.011 0.000 0.216 183 A C 2.049 179.660 177.584 0.046 0.000 1.186 183 A CA 1.736 53.843 52.037 0.117 0.000 0.620 183 A CB -0.646 18.218 19.000 -0.227 0.000 0.822 183 A HN 0.305 nan 8.150 nan 0.000 0.443 184 Q N 0.313 120.075 119.800 -0.062 0.000 2.135 184 Q HA -0.221 4.112 4.340 -0.011 0.000 0.204 184 Q C 1.882 177.897 176.000 0.026 0.000 0.981 184 Q CA 2.408 58.177 55.803 -0.058 0.000 0.856 184 Q CB -0.448 28.252 28.738 -0.064 0.000 0.902 184 Q HN 0.765 nan 8.270 nan 0.000 0.425 185 E N -1.106 119.114 120.200 0.035 0.000 2.085 185 E HA -0.172 4.171 4.350 -0.011 0.000 0.194 185 E C 1.719 178.331 176.600 0.021 0.000 0.994 185 E CA 1.666 58.086 56.400 0.032 0.000 0.801 185 E CB 0.011 29.736 29.700 0.041 0.000 0.743 185 E HN 0.317 nan 8.360 nan 0.000 0.453 186 V N 0.844 120.762 119.914 0.005 0.000 2.379 186 V HA -0.215 3.899 4.120 -0.011 0.000 0.245 186 V C 2.181 178.229 176.094 -0.077 0.000 1.044 186 V CA 1.971 64.182 62.300 -0.148 0.000 1.036 186 V CB -0.739 30.757 31.823 -0.545 0.000 0.664 186 V HN 0.419 nan 8.190 nan 0.000 0.453 187 H N -0.828 118.177 119.070 -0.109 0.000 2.387 187 H HA -0.155 4.396 4.556 -0.009 0.000 0.299 187 H C 2.286 177.600 175.328 -0.024 0.000 1.090 187 H CA 1.740 57.765 56.048 -0.038 0.000 1.332 187 H CB 0.116 29.890 29.762 0.021 0.000 1.386 187 H HN 0.294 nan 8.280 nan 0.000 0.516 188 L N 0.947 122.232 121.223 0.103 0.000 2.017 188 L HA -0.158 4.175 4.340 -0.011 0.000 0.208 188 L C 2.412 179.304 176.870 0.037 0.000 1.073 188 L CA 1.135 56.006 54.840 0.052 0.000 0.745 188 L CB -0.524 41.554 42.059 0.032 0.000 0.894 188 L HN 0.139 nan 8.230 nan 0.000 0.432 189 L N -1.173 120.063 121.223 0.022 0.000 2.046 189 L HA -0.176 4.157 4.340 -0.011 0.000 0.208 189 L C 2.262 179.164 176.870 0.052 0.000 1.077 189 L CA 1.688 56.544 54.840 0.027 0.000 0.747 189 L CB -0.423 41.630 42.059 -0.009 0.000 0.896 189 L HN 0.266 nan 8.230 nan 0.000 0.432 190 L N -0.726 120.502 121.223 0.008 0.000 2.017 190 L HA -0.215 4.118 4.340 -0.011 0.000 0.208 190 L C 2.825 179.758 176.870 0.105 0.000 1.073 190 L CA 1.634 56.493 54.840 0.032 0.000 0.745 190 L CB -0.545 41.475 42.059 -0.064 0.000 0.894 190 L HN 0.267 nan 8.230 nan 0.000 0.432 191 R N 0.469 121.007 120.500 0.063 0.000 2.096 191 R HA -0.209 4.125 4.340 -0.011 0.000 0.235 191 R C 2.381 178.705 176.300 0.040 0.000 1.127 191 R CA 1.535 57.666 56.100 0.051 0.000 0.968 191 R CB -0.067 30.256 30.300 0.038 0.000 0.861 191 R HN 0.227 nan 8.270 nan 0.000 0.440 192 K N -0.482 119.949 120.400 0.052 0.000 2.026 192 K HA -0.226 4.087 4.320 -0.011 0.000 0.208 192 K C 1.866 178.489 176.600 0.038 0.000 1.048 192 K CA 1.774 58.079 56.287 0.029 0.000 0.929 192 K CB -0.383 32.140 32.500 0.038 0.000 0.713 192 K HN 0.294 nan 8.250 nan 0.000 0.439 193 W N 1.051 122.314 121.300 -0.061 0.000 2.358 193 W HA -0.231 4.421 4.660 -0.014 0.000 0.303 193 W C 1.664 178.117 176.519 -0.109 0.000 1.208 193 W CA 1.516 58.822 57.345 -0.066 0.000 1.274 193 W CB -0.216 29.218 29.460 -0.044 0.000 1.138 193 W HN -0.142 nan 8.180 nan 0.000 0.515 194 V N -0.112 119.885 119.914 0.138 0.000 2.343 194 V HA -0.334 3.779 4.120 -0.011 0.000 0.247 194 V C 2.440 178.351 176.094 -0.304 0.000 1.051 194 V CA 2.151 64.372 62.300 -0.132 0.000 1.036 194 V CB -1.407 30.349 31.823 -0.112 0.000 0.654 194 V HN 0.315 nan 8.190 nan 0.000 0.451 195 S N -0.512 115.071 115.700 -0.195 0.000 2.359 195 S HA -0.251 4.212 4.470 -0.011 0.000 0.224 195 S C 1.971 176.424 174.600 -0.244 0.000 1.035 195 S CA 2.084 60.171 58.200 -0.189 0.000 1.018 195 S CB -0.220 62.910 63.200 -0.117 0.000 0.876 195 S HN 0.738 nan 8.310 nan 0.000 0.448 196 E N 0.024 120.051 120.200 -0.288 0.000 2.158 196 E HA -0.023 4.320 4.350 -0.011 0.000 0.191 196 E C 1.655 178.000 176.600 -0.424 0.000 0.982 196 E CA 1.152 57.365 56.400 -0.311 0.000 0.823 196 E CB -0.070 29.460 29.700 -0.284 0.000 0.766 196 E HN 0.596 nan 8.360 nan 0.000 0.468 197 N N -0.519 117.785 118.700 -0.661 0.000 2.454 197 N HA 0.029 4.763 4.740 -0.011 0.000 0.177 197 N C 1.287 176.486 175.510 -0.519 0.000 1.049 197 N CA 0.445 53.050 53.050 -0.741 0.000 0.887 197 N CB 0.536 38.067 38.487 -1.595 0.000 1.095 197 N HN 0.019 nan 8.380 nan 0.000 0.446 198 I N -1.149 119.109 120.570 -0.521 0.000 3.136 198 I HA 0.389 4.552 4.170 -0.011 0.000 0.262 198 I C 0.949 176.865 176.117 -0.335 0.000 1.132 198 I CA 0.626 61.645 61.300 -0.467 0.000 1.450 198 I CB -0.808 36.699 38.000 -0.823 0.000 1.315 198 I HN 0.051 nan 8.210 nan 0.000 0.460 199 G N 0.458 109.071 108.800 -0.311 0.000 2.358 199 G HA2 0.184 4.137 3.960 -0.011 0.000 0.303 199 G HA3 0.184 4.137 3.960 -0.011 0.000 0.303 199 G C 0.389 175.184 174.900 -0.176 0.000 1.537 199 G CA 0.159 45.135 45.100 -0.208 0.000 0.928 199 G HN 0.120 nan 8.290 nan 0.000 0.656 200 T N -1.959 112.520 114.554 -0.126 0.000 2.821 200 T HA -0.079 4.265 4.350 -0.011 0.000 0.267 200 T C 1.833 176.488 174.700 -0.076 0.000 1.046 200 T CA 2.429 64.472 62.100 -0.095 0.000 1.139 200 T CB -0.330 68.494 68.868 -0.074 0.000 0.871 200 T HN 0.621 nan 8.240 nan 0.000 0.454 201 D N 1.775 122.134 120.400 -0.070 0.000 2.117 201 D HA -0.077 4.556 4.640 -0.011 0.000 0.198 201 D C 2.139 178.412 176.300 -0.044 0.000 0.982 201 D CA 0.765 54.738 54.000 -0.046 0.000 0.828 201 D CB -1.054 39.724 40.800 -0.037 0.000 0.967 201 D HN 0.412 nan 8.370 nan 0.000 0.464 202 V N 1.393 121.259 119.914 -0.079 0.000 2.295 202 V HA -0.217 3.896 4.120 -0.011 0.000 0.246 202 V C 2.825 178.875 176.094 -0.072 0.000 1.049 202 V CA 2.042 64.292 62.300 -0.084 0.000 1.024 202 V CB -1.055 30.638 31.823 -0.216 0.000 0.648 202 V HN 0.398 nan 8.190 nan 0.000 0.447 203 A N -0.079 122.676 122.820 -0.108 0.000 1.933 203 A HA -0.126 4.187 4.320 -0.011 0.000 0.218 203 A C 2.385 179.957 177.584 -0.020 0.000 1.175 203 A CA 2.102 54.097 52.037 -0.070 0.000 0.628 203 A CB -0.758 18.191 19.000 -0.085 0.000 0.814 203 A HN 0.595 nan 8.150 nan 0.000 0.444 204 A N -0.766 122.042 122.820 -0.020 0.000 2.015 204 A HA -0.085 4.228 4.320 -0.011 0.000 0.219 204 A C 2.044 179.639 177.584 0.019 0.000 1.163 204 A CA 1.540 53.576 52.037 -0.001 0.000 0.646 204 A CB -0.220 18.776 19.000 -0.007 0.000 0.806 204 A HN 0.413 nan 8.150 nan 0.000 0.448 205 K N -1.114 119.302 120.400 0.027 0.000 2.356 205 K HA 0.146 4.459 4.320 -0.011 0.000 0.195 205 K C 0.061 176.707 176.600 0.076 0.000 1.037 205 K CA -0.238 56.079 56.287 0.050 0.000 1.014 205 K CB -0.196 32.335 32.500 0.051 0.000 0.815 205 K HN 0.425 nan 8.250 nan 0.000 0.507 206 L N 2.398 123.671 121.223 0.083 0.000 2.410 206 L HA 0.063 4.396 4.340 -0.011 0.000 0.273 206 L C -0.381 176.556 176.870 0.112 0.000 1.144 206 L CA 0.114 55.030 54.840 0.126 0.000 0.863 206 L CB 0.336 42.481 42.059 0.145 0.000 1.140 206 L HN -0.154 nan 8.230 nan 0.000 0.463 207 R N 5.699 126.272 120.500 0.123 0.000 2.265 207 R HA 0.513 4.847 4.340 -0.011 0.000 0.314 207 R C -0.813 175.555 176.300 0.113 0.000 1.053 207 R CA 0.106 56.277 56.100 0.117 0.000 0.931 207 R CB 0.457 30.834 30.300 0.128 0.000 1.024 207 R HN 0.618 nan 8.270 nan 0.000 0.457 208 I N 5.292 125.926 120.570 0.108 0.000 2.382 208 I HA 0.269 4.432 4.170 -0.011 0.000 0.285 208 I C -0.409 175.805 176.117 0.162 0.000 1.007 208 I CA -0.505 60.830 61.300 0.059 0.000 1.142 208 I CB 0.845 38.821 38.000 -0.040 0.000 1.289 208 I HN 0.282 nan 8.210 nan 0.000 0.453 209 L N 5.563 126.871 121.223 0.141 0.000 2.360 209 L HA 0.438 4.772 4.340 -0.011 0.000 0.271 209 L C -0.653 176.429 176.870 0.353 0.000 1.057 209 L CA -0.884 54.075 54.840 0.198 0.000 0.803 209 L CB 1.129 43.255 42.059 0.112 0.000 1.207 209 L HN 0.449 nan 8.230 nan 0.000 0.445 210 Y N 0.515 121.010 120.300 0.326 0.000 2.361 210 Y HA 0.706 5.251 4.550 -0.009 0.000 0.332 210 Y C 0.072 176.141 175.900 0.281 0.000 1.101 210 Y CA -0.513 57.809 58.100 0.369 0.000 1.137 210 Y CB 1.860 40.540 38.460 0.367 0.000 1.207 210 Y HN 0.543 nan 8.280 nan 0.000 0.463 211 G N 1.173 109.351 108.800 -1.037 0.000 2.672 211 G HA2 0.553 4.506 3.960 -0.011 0.000 0.292 211 G HA3 0.553 4.506 3.960 -0.011 0.000 0.292 211 G C -0.806 173.469 174.900 -1.041 0.000 1.375 211 G CA -0.702 43.939 45.100 -0.764 0.000 0.890 211 G HN 1.436 nan 8.290 nan 0.000 0.476 212 G N -0.695 107.826 108.800 -0.464 0.000 2.673 212 G HA2 0.401 4.354 3.960 -0.011 0.000 0.566 212 G HA3 0.401 4.354 3.960 -0.011 0.000 0.566 212 G C 0.373 175.261 174.900 -0.020 0.000 1.170 212 G CA 0.263 45.200 45.100 -0.272 0.000 1.242 212 G HN 1.933 nan 8.290 nan 0.000 0.568 213 S N -2.015 113.691 115.700 0.010 0.000 3.586 213 S HA -0.225 4.238 4.470 -0.011 0.000 0.309 213 S C 1.016 175.664 174.600 0.079 0.000 1.195 213 S CA 0.739 58.975 58.200 0.059 0.000 0.895 213 S CB -1.502 61.743 63.200 0.076 0.000 0.983 213 S HN 1.838 nan 8.310 nan 0.000 0.563 214 V N 2.675 122.635 119.914 0.077 0.000 2.655 214 V HA 0.381 4.494 4.120 -0.011 0.000 0.300 214 V C 0.576 176.650 176.094 -0.034 0.000 1.044 214 V CA 0.470 62.768 62.300 -0.003 0.000 1.095 214 V CB 0.685 32.460 31.823 -0.080 0.000 0.952 214 V HN 0.785 nan 8.190 nan 0.000 0.485 215 N N 3.469 122.122 118.700 -0.079 0.000 2.902 215 N HA 0.599 5.332 4.740 -0.011 0.000 0.268 215 N C 0.351 175.807 175.510 -0.090 0.000 1.450 215 N CA -0.253 52.770 53.050 -0.046 0.000 0.819 215 N CB 1.408 39.891 38.487 -0.006 0.000 1.540 215 N HN 0.429 nan 8.380 nan 0.000 0.545 216 A N -0.576 122.213 122.820 -0.051 0.000 2.019 216 A HA 0.167 4.480 4.320 -0.011 0.000 0.219 216 A C 1.895 179.442 177.584 -0.062 0.000 1.164 216 A CA 1.973 53.971 52.037 -0.065 0.000 0.644 216 A CB -1.342 17.636 19.000 -0.036 0.000 0.805 216 A HN 0.868 nan 8.150 nan 0.000 0.449 217 A N 0.680 123.473 122.820 -0.044 0.000 2.072 217 A HA -0.022 4.291 4.320 -0.011 0.000 0.216 217 A C 1.614 179.175 177.584 -0.038 0.000 1.156 217 A CA 1.380 53.397 52.037 -0.032 0.000 0.701 217 A CB -0.402 18.588 19.000 -0.017 0.000 0.816 217 A HN 0.717 nan 8.150 nan 0.000 0.458 218 N N -0.493 118.172 118.700 -0.058 0.000 2.254 218 N HA 0.267 5.000 4.740 -0.011 0.000 0.190 218 N C 1.249 176.701 175.510 -0.096 0.000 1.107 218 N CA 0.988 54.003 53.050 -0.058 0.000 0.869 218 N CB -0.257 38.205 38.487 -0.042 0.000 0.983 218 N HN 0.192 nan 8.380 nan 0.000 0.487 219 A N 0.790 123.507 122.820 -0.171 0.000 1.898 219 A HA 0.264 4.577 4.320 -0.011 0.000 0.216 219 A C 2.381 179.982 177.584 0.028 0.000 1.181 219 A CA 1.555 53.408 52.037 -0.306 0.000 0.620 219 A CB -1.090 17.627 19.000 -0.472 0.000 0.819 219 A HN 0.410 nan 8.150 nan 0.000 0.442 220 A N -0.874 121.972 122.820 0.043 0.000 1.902 220 A HA -0.079 4.234 4.320 -0.011 0.000 0.217 220 A C 2.259 179.931 177.584 0.146 0.000 1.181 220 A CA 2.242 54.354 52.037 0.124 0.000 0.623 220 A CB -1.195 17.839 19.000 0.057 0.000 0.818 220 A HN 0.420 nan 8.150 nan 0.000 0.443 221 T N 0.277 114.878 114.554 0.079 0.000 2.951 221 T HA 0.000 4.344 4.350 -0.011 0.000 0.268 221 T C 1.747 176.486 174.700 0.065 0.000 1.073 221 T CA 1.172 63.306 62.100 0.056 0.000 1.134 221 T CB -0.293 68.587 68.868 0.021 0.000 0.884 221 T HN 0.344 nan 8.240 nan 0.000 0.479 222 L N -0.405 120.884 121.223 0.109 0.000 2.027 222 L HA -0.065 4.269 4.340 -0.011 0.000 0.206 222 L C 2.315 179.301 176.870 0.195 0.000 1.074 222 L CA 1.420 56.345 54.840 0.141 0.000 0.745 222 L CB -0.499 41.714 42.059 0.256 0.000 0.898 222 L HN 0.218 nan 8.230 nan 0.000 0.433 223 Y N 0.413 120.863 120.300 0.251 0.000 2.403 223 Y HA -0.193 4.356 4.550 -0.001 0.000 0.291 223 Y C 2.343 178.267 175.900 0.040 0.000 1.143 223 Y CA 0.770 58.949 58.100 0.132 0.000 1.257 223 Y CB -0.181 38.392 38.460 0.189 0.000 0.984 223 Y HN 0.135 nan 8.280 nan 0.000 0.550 224 A N -0.096 122.742 122.820 0.029 0.000 2.121 224 A HA -0.061 4.252 4.320 -0.011 0.000 0.218 224 A C 1.219 178.731 177.584 -0.119 0.000 1.154 224 A CA 0.507 52.519 52.037 -0.042 0.000 0.679 224 A CB -0.366 18.642 19.000 0.014 0.000 0.795 224 A HN 0.065 nan 8.150 nan 0.000 0.458 225 K N 0.170 120.487 120.400 -0.138 0.000 2.326 225 K HA 0.173 4.486 4.320 -0.011 0.000 0.275 225 K C -1.907 174.583 176.600 -0.185 0.000 1.018 225 K CA -1.984 54.220 56.287 -0.139 0.000 0.962 225 K CB 0.538 32.957 32.500 -0.134 0.000 0.953 225 K HN 0.073 nan 8.250 nan 0.000 0.475 226 P HA -0.040 nan 4.420 nan 0.000 0.229 226 P C -0.304 176.934 177.300 -0.103 0.000 1.160 226 P CA 1.122 64.152 63.100 -0.116 0.000 0.777 226 P CB 0.352 32.012 31.700 -0.066 0.000 0.814 227 D N -1.002 119.350 120.400 -0.079 0.000 2.440 227 D HA 0.194 4.828 4.640 -0.011 0.000 0.216 227 D C 0.301 176.638 176.300 0.062 0.000 1.150 227 D CA 0.002 54.005 54.000 0.005 0.000 0.832 227 D CB 0.155 40.994 40.800 0.064 0.000 0.992 227 D HN 0.160 nan 8.370 nan 0.000 0.502 228 I N 0.989 121.486 120.570 -0.122 0.000 2.321 228 I HA 0.239 4.402 4.170 -0.011 0.000 0.291 228 I C 0.135 176.151 176.117 -0.169 0.000 0.998 228 I CA -0.349 60.864 61.300 -0.146 0.000 1.227 228 I CB 1.405 39.218 38.000 -0.312 0.000 1.368 228 I HN -0.107 nan 8.210 nan 0.000 0.466 229 N N 4.396 123.102 118.700 0.010 0.000 2.234 229 N HA 0.415 5.148 4.740 -0.011 0.000 0.227 229 N C 0.303 175.876 175.510 0.105 0.000 1.151 229 N CA -0.259 52.841 53.050 0.083 0.000 0.865 229 N CB 1.086 39.633 38.487 0.101 0.000 1.066 229 N HN 0.880 nan 8.380 nan 0.000 0.515 230 G N 0.288 108.987 108.800 -0.167 0.000 2.270 230 G HA2 0.030 3.984 3.960 -0.011 0.000 0.268 230 G HA3 0.030 3.984 3.960 -0.011 0.000 0.268 230 G C -1.775 172.632 174.900 -0.822 0.000 1.312 230 G CA -1.062 43.699 45.100 -0.565 0.000 1.050 230 G HN 0.074 nan 8.290 nan 0.000 0.474 231 F N -0.871 119.178 119.950 0.165 0.000 2.601 231 F HA 0.689 5.208 4.527 -0.013 0.000 0.309 231 F C -0.324 175.541 175.800 0.109 0.000 1.089 231 F CA -0.885 57.205 58.000 0.151 0.000 0.940 231 F CB 2.315 41.400 39.000 0.142 0.000 1.273 231 F HN 0.498 nan 8.300 nan 0.000 0.450 232 L N 3.769 125.143 121.223 0.251 0.000 2.280 232 L HA 0.766 5.099 4.340 -0.011 0.000 0.287 232 L C -1.215 175.742 176.870 0.146 0.000 1.023 232 L CA -0.594 54.339 54.840 0.156 0.000 0.819 232 L CB 1.256 43.360 42.059 0.075 0.000 1.212 232 L HN 0.390 nan 8.230 nan 0.000 0.420 233 V N 5.816 125.836 119.914 0.177 0.000 2.448 233 V HA 0.674 4.787 4.120 -0.011 0.000 0.295 233 V C 0.657 176.822 176.094 0.118 0.000 1.025 233 V CA 0.037 62.441 62.300 0.174 0.000 0.859 233 V CB 0.876 32.889 31.823 0.318 0.000 0.988 233 V HN 0.868 nan 8.190 nan 0.000 0.431 234 G N 3.141 111.998 108.800 0.095 0.000 2.548 234 G HA2 0.268 4.221 3.960 -0.011 0.000 0.221 234 G HA3 0.268 4.221 3.960 -0.011 0.000 0.221 234 G C 1.408 176.364 174.900 0.094 0.000 1.796 234 G CA 0.679 45.830 45.100 0.085 0.000 0.889 234 G HN 0.885 nan 8.290 nan 0.000 0.599 235 G N 0.947 109.790 108.800 0.070 0.000 2.469 235 G HA2 0.025 3.978 3.960 -0.011 0.000 0.219 235 G HA3 0.025 3.978 3.960 -0.011 0.000 0.219 235 G C 1.935 176.878 174.900 0.072 0.000 1.150 235 G CA 1.795 46.929 45.100 0.056 0.000 0.763 235 G HN 0.798 nan 8.290 nan 0.000 0.561 236 A N 0.852 123.732 122.820 0.100 0.000 2.168 236 A HA 0.142 4.455 4.320 -0.011 0.000 0.215 236 A C 2.545 180.257 177.584 0.214 0.000 1.152 236 A CA 1.938 54.055 52.037 0.132 0.000 0.716 236 A CB -0.401 18.673 19.000 0.124 0.000 0.794 236 A HN 0.722 nan 8.150 nan 0.000 0.465 237 S N -0.665 115.154 115.700 0.199 0.000 2.562 237 S HA 0.133 4.596 4.470 -0.011 0.000 0.221 237 S C 1.299 176.060 174.600 0.267 0.000 0.975 237 S CA 0.438 58.731 58.200 0.156 0.000 0.918 237 S CB -0.443 62.713 63.200 -0.073 0.000 0.772 237 S HN 0.439 nan 8.310 nan 0.000 0.531 238 L N 0.282 121.559 121.223 0.090 0.000 2.591 238 L HA 0.329 4.662 4.340 -0.011 0.000 0.228 238 L C 0.429 177.250 176.870 -0.080 0.000 1.133 238 L CA 0.214 54.959 54.840 -0.157 0.000 0.880 238 L CB -0.118 41.814 42.059 -0.212 0.000 1.033 238 L HN 0.203 nan 8.230 nan 0.000 0.450 239 K N -0.920 119.533 120.400 0.088 0.000 2.400 239 K HA 0.369 4.682 4.320 -0.011 0.000 0.246 239 K C -1.992 174.735 176.600 0.212 0.000 0.995 239 K CA -1.891 54.447 56.287 0.086 0.000 0.840 239 K CB 1.399 33.938 32.500 0.066 0.000 1.293 239 K HN -0.427 nan 8.250 nan 0.000 0.445 240 P HA -0.217 nan 4.420 nan 0.000 0.222 240 P C 0.541 177.955 177.300 0.189 0.000 1.147 240 P CA 1.146 64.362 63.100 0.193 0.000 0.790 240 P CB 0.094 31.846 31.700 0.085 0.000 0.780 241 E N -1.445 118.842 120.200 0.145 0.000 2.409 241 E HA -0.195 4.148 4.350 -0.011 0.000 0.198 241 E C 1.550 178.222 176.600 0.119 0.000 1.024 241 E CA 0.317 56.770 56.400 0.089 0.000 0.861 241 E CB -1.215 28.521 29.700 0.061 0.000 0.788 241 E HN 0.146 nan 8.360 nan 0.000 0.521 242 F N 2.328 122.325 119.950 0.079 0.000 2.202 242 F HA -0.095 4.426 4.527 -0.009 0.000 0.301 242 F C 2.039 177.781 175.800 -0.098 0.000 1.082 242 F CA 1.402 59.409 58.000 0.011 0.000 1.313 242 F CB 0.014 39.049 39.000 0.060 0.000 1.024 242 F HN -0.114 nan 8.300 nan 0.000 0.495 243 R N -0.078 120.343 120.500 -0.132 0.000 2.091 243 R HA -0.193 4.140 4.340 -0.011 0.000 0.238 243 R C 1.909 177.992 176.300 -0.362 0.000 1.136 243 R CA 1.686 57.505 56.100 -0.468 0.000 0.959 243 R CB -0.676 29.203 30.300 -0.701 0.000 0.856 243 R HN 0.258 nan 8.270 nan 0.000 0.437 244 D N 0.475 120.743 120.400 -0.220 0.000 2.178 244 D HA -0.062 4.572 4.640 -0.011 0.000 0.202 244 D C 1.872 178.079 176.300 -0.154 0.000 0.974 244 D CA 0.907 54.822 54.000 -0.143 0.000 0.841 244 D CB 0.039 40.786 40.800 -0.090 0.000 0.953 244 D HN 0.215 nan 8.370 nan 0.000 0.478 245 I N 0.548 120.986 120.570 -0.220 0.000 2.252 245 I HA -0.221 3.943 4.170 -0.011 0.000 0.245 245 I C 2.363 178.333 176.117 -0.246 0.000 1.102 245 I CA 0.586 61.738 61.300 -0.247 0.000 1.385 245 I CB -0.107 37.733 38.000 -0.265 0.000 1.064 245 I HN -0.048 nan 8.210 nan 0.000 0.414 246 I N 0.845 121.171 120.570 -0.407 0.000 2.163 246 I HA -0.326 3.837 4.170 -0.011 0.000 0.243 246 I C 1.919 178.011 176.117 -0.042 0.000 1.085 246 I CA 1.503 62.643 61.300 -0.267 0.000 1.347 246 I CB -0.476 37.362 38.000 -0.270 0.000 1.044 246 I HN 0.224 nan 8.210 nan 0.000 0.408 247 D N 0.875 121.266 120.400 -0.014 0.000 2.264 247 D HA -0.069 4.564 4.640 -0.011 0.000 0.208 247 D C 2.077 178.304 176.300 -0.121 0.000 0.966 247 D CA 1.086 55.079 54.000 -0.012 0.000 0.864 247 D CB -0.067 40.755 40.800 0.036 0.000 0.933 247 D HN 0.342 nan 8.370 nan 0.000 0.499 248 A N 0.351 123.112 122.820 -0.098 0.000 2.209 248 A HA -0.062 4.251 4.320 -0.011 0.000 0.212 248 A C 1.992 179.457 177.584 -0.197 0.000 1.158 248 A CA 1.462 53.456 52.037 -0.072 0.000 0.742 248 A CB -0.565 18.432 19.000 -0.005 0.000 0.790 248 A HN 0.289 nan 8.150 nan 0.000 0.472 249 T N -2.805 111.527 114.554 -0.370 0.000 3.144 249 T HA 0.249 4.592 4.350 -0.011 0.000 0.249 249 T C 0.826 175.143 174.700 -0.637 0.000 1.089 249 T CA -0.442 61.112 62.100 -0.910 0.000 0.989 249 T CB -0.173 68.333 68.868 -0.603 0.000 0.992 249 T HN 0.430 nan 8.240 nan 0.000 0.540 250 R N 0.000 120.154 120.500 -0.576 0.000 2.786 250 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 250 R CA 0.000 55.746 56.100 -0.590 0.000 0.921 250 R CB 0.000 29.996 30.300 -0.507 0.000 0.687 250 R HN 0.000 nan 8.270 nan 0.000 0.535