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 2rb7_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSSXQHIVE LTSDLIRFPS XHSRPEQISR CAGFIXDWCA QNGIHAERXD DATA SEQUENCE HDGIPSVXVL PEKGRAGLLL XAHIDVVDAE DDLFVPRVEN DRLYGRGAND DATA SEQUENCE DKYAVALGLV XFRDRLNALK AAGRSQKDXA LGLLITGDEE IGGXNGAAKA DATA SEQUENCE LPLIRADYVV ALDGGNPQQV ITKEKGIIDI KLTCTGKAAH GARPWXGVNA DATA SEQUENCE VDLLXEDYTR LKTLFAEENE DHWHRTVNLG RIRAGESTNK VPDVAEGWFN DATA SEQUENCE IRVTEHDDPG ALIDKIRKTV SGTVSIVRTV PVFLAADSPY TERLLALSGA DATA SEQUENCE TAGKAHGASD ARYLGENGLT GVVWGAEGFN TLHSRDECLH IPSLQSIYDP DATA SEQUENCE LXQLAREXEE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.843 174.900 -0.095 0.000 0.946 0 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 6 H N 0.473 119.557 119.070 0.024 0.000 2.387 6 H HA 0.066 4.623 4.556 0.001 0.000 0.299 6 H C 1.730 177.102 175.328 0.073 0.000 1.090 6 H CA 1.853 57.946 56.048 0.075 0.000 1.332 6 H CB 0.125 29.948 29.762 0.103 0.000 1.386 6 H HN 0.343 nan 8.280 nan 0.000 0.516 7 I N -0.122 120.533 120.570 0.142 0.000 2.286 7 I HA -0.187 3.983 4.170 0.001 0.000 0.245 7 I C 2.454 178.605 176.117 0.056 0.000 1.104 7 I CA 0.467 61.818 61.300 0.085 0.000 1.397 7 I CB -0.178 37.862 38.000 0.066 0.000 1.072 7 I HN -0.023 nan 8.210 nan 0.000 0.417 8 V N 0.965 120.898 119.914 0.032 0.000 2.287 8 V HA -0.313 3.807 4.120 0.001 0.000 0.248 8 V C 2.369 178.487 176.094 0.041 0.000 1.053 8 V CA 2.075 64.387 62.300 0.020 0.000 1.027 8 V CB -0.740 31.078 31.823 -0.009 0.000 0.646 8 V HN 0.444 nan 8.190 nan 0.000 0.447 9 E N -0.319 119.922 120.200 0.068 0.000 2.051 9 E HA -0.234 4.116 4.350 0.001 0.000 0.192 9 E C 2.126 178.788 176.600 0.104 0.000 0.991 9 E CA 1.367 57.824 56.400 0.094 0.000 0.799 9 E CB -0.259 29.522 29.700 0.136 0.000 0.748 9 E HN 0.405 nan 8.360 nan 0.000 0.449 10 L N 0.970 122.258 121.223 0.108 0.000 2.056 10 L HA -0.138 4.203 4.340 0.001 0.000 0.207 10 L C 2.153 179.031 176.870 0.014 0.000 1.078 10 L CA 1.894 56.774 54.840 0.067 0.000 0.749 10 L CB -0.725 41.307 42.059 -0.044 0.000 0.901 10 L HN 0.044 nan 8.230 nan 0.000 0.433 11 T N -0.946 113.614 114.554 0.009 0.000 2.720 11 T HA -0.156 4.194 4.350 0.001 0.000 0.268 11 T C 1.981 176.686 174.700 0.009 0.000 1.037 11 T CA 1.639 63.741 62.100 0.004 0.000 1.144 11 T CB -0.317 68.571 68.868 0.034 0.000 0.864 11 T HN 0.404 nan 8.240 nan 0.000 0.444 12 S N 1.347 117.058 115.700 0.018 0.000 2.368 12 S HA -0.138 4.333 4.470 0.001 0.000 0.225 12 S C 1.872 176.460 174.600 -0.021 0.000 1.030 12 S CA 1.129 59.335 58.200 0.011 0.000 0.999 12 S CB -0.458 62.755 63.200 0.022 0.000 0.844 12 S HN 0.468 nan 8.310 nan 0.000 0.459 13 D N 1.572 121.959 120.400 -0.023 0.000 2.117 13 D HA -0.046 4.594 4.640 0.001 0.000 0.197 13 D C 1.913 178.092 176.300 -0.202 0.000 0.987 13 D CA 0.793 54.720 54.000 -0.121 0.000 0.829 13 D CB -0.421 40.362 40.800 -0.028 0.000 0.961 13 D HN 0.307 nan 8.370 nan 0.000 0.460 14 L N 0.428 121.599 121.223 -0.087 0.000 2.083 14 L HA -0.130 4.211 4.340 0.001 0.000 0.209 14 L C 2.526 179.460 176.870 0.106 0.000 1.083 14 L CA 0.657 55.513 54.840 0.028 0.000 0.752 14 L CB -0.333 41.712 42.059 -0.023 0.000 0.899 14 L HN 0.022 nan 8.230 nan 0.000 0.433 15 I N -0.355 120.243 120.570 0.048 0.000 2.335 15 I HA -0.282 3.888 4.170 0.001 0.000 0.251 15 I C 2.561 178.761 176.117 0.138 0.000 1.129 15 I CA 1.185 62.543 61.300 0.095 0.000 1.402 15 I CB -0.271 37.758 38.000 0.050 0.000 1.069 15 I HN 0.222 nan 8.210 nan 0.000 0.424 16 R N 0.037 120.519 120.500 -0.030 0.000 2.237 16 R HA -0.054 4.286 4.340 0.001 0.000 0.219 16 R C 0.003 176.131 176.300 -0.288 0.000 1.080 16 R CA 0.499 56.508 56.100 -0.151 0.000 0.995 16 R CB -0.194 29.919 30.300 -0.312 0.000 0.875 16 R HN 0.138 nan 8.270 nan 0.000 0.462 17 F N 2.167 122.058 119.950 -0.098 0.000 2.438 17 F HA 0.210 4.737 4.527 0.001 0.000 0.360 17 F C -1.785 173.904 175.800 -0.184 0.000 1.118 17 F CA -2.942 54.969 58.000 -0.148 0.000 1.164 17 F CB 0.873 39.780 39.000 -0.155 0.000 1.131 17 F HN -0.240 nan 8.300 nan 0.000 0.527 18 P HA 0.093 nan 4.420 nan 0.000 0.244 18 P C -0.393 176.723 177.300 -0.307 0.000 1.769 18 P CA -0.210 62.448 63.100 -0.737 0.000 1.102 18 P CB 0.003 30.917 31.700 -1.310 0.000 1.937 22 S N 1.287 117.013 115.700 0.043 0.000 2.561 22 S HA 0.066 4.537 4.470 0.001 0.000 0.225 22 S C 1.045 175.632 174.600 -0.022 0.000 0.977 22 S CA 0.248 58.453 58.200 0.010 0.000 0.926 22 S CB -0.063 63.136 63.200 -0.001 0.000 0.769 22 S HN 0.217 nan 8.310 nan 0.000 0.533 23 R N 1.488 121.957 120.500 -0.051 0.000 2.868 23 R HA 0.282 4.622 4.340 0.001 0.000 0.289 23 R C -2.210 174.048 176.300 -0.070 0.000 1.443 23 R CA -1.773 54.286 56.100 -0.068 0.000 1.651 23 R CB 0.798 31.036 30.300 -0.104 0.000 1.242 23 R HN 0.306 nan 8.270 nan 0.000 0.621 24 P HA -0.243 nan 4.420 nan 0.000 0.218 24 P C 1.027 178.302 177.300 -0.042 0.000 1.148 24 P CA 1.344 64.423 63.100 -0.035 0.000 0.822 24 P CB 0.361 32.060 31.700 -0.002 0.000 0.784 25 E N 0.446 120.625 120.200 -0.035 0.000 2.153 25 E HA -0.202 4.148 4.350 0.001 0.000 0.194 25 E C 1.749 178.331 176.600 -0.030 0.000 0.988 25 E CA 1.159 57.542 56.400 -0.027 0.000 0.811 25 E CB -0.882 28.808 29.700 -0.016 0.000 0.746 25 E HN 0.263 nan 8.360 nan 0.000 0.466 26 Q N 0.550 120.326 119.800 -0.040 0.000 2.137 26 Q HA 0.110 4.451 4.340 0.001 0.000 0.198 26 Q C 2.608 178.558 176.000 -0.084 0.000 0.960 26 Q CA 0.691 56.481 55.803 -0.021 0.000 0.847 26 Q CB -0.176 28.539 28.738 -0.037 0.000 0.915 26 Q HN 0.421 nan 8.270 nan 0.000 0.448 27 I N 0.365 120.870 120.570 -0.109 0.000 2.163 27 I HA -0.286 3.885 4.170 0.001 0.000 0.243 27 I C 2.555 178.591 176.117 -0.135 0.000 1.085 27 I CA 1.280 62.501 61.300 -0.132 0.000 1.347 27 I CB -0.363 37.557 38.000 -0.133 0.000 1.044 27 I HN 0.125 nan 8.210 nan 0.000 0.408 28 S N 0.463 116.104 115.700 -0.099 0.000 2.355 28 S HA -0.200 4.270 4.470 0.001 0.000 0.222 28 S C 2.246 176.772 174.600 -0.123 0.000 1.031 28 S CA 1.303 59.449 58.200 -0.089 0.000 0.993 28 S CB -0.217 62.951 63.200 -0.053 0.000 0.859 28 S HN 0.293 nan 8.310 nan 0.000 0.453 29 R N -0.207 120.216 120.500 -0.128 0.000 2.096 29 R HA -0.102 4.239 4.340 0.001 0.000 0.235 29 R C 2.765 178.773 176.300 -0.487 0.000 1.127 29 R CA 1.655 57.665 56.100 -0.151 0.000 0.968 29 R CB -0.862 29.452 30.300 0.022 0.000 0.861 29 R HN 0.595 nan 8.270 nan 0.000 0.440 30 C N -0.077 118.777 119.300 -0.744 0.000 2.446 30 C HA 0.071 4.531 4.460 0.001 0.000 0.277 30 C C 2.832 177.549 174.990 -0.455 0.000 1.275 30 C CA 0.890 59.242 59.018 -1.110 0.000 1.727 30 C CB -0.943 26.362 27.740 -0.726 0.000 2.010 30 C HN 0.640 nan 8.230 nan 0.000 0.486 31 A N 0.565 123.227 122.820 -0.264 0.000 1.908 31 A HA 0.047 4.367 4.320 0.001 0.000 0.218 31 A C 2.479 180.005 177.584 -0.097 0.000 1.181 31 A CA 2.235 54.187 52.037 -0.142 0.000 0.627 31 A CB -1.534 17.402 19.000 -0.105 0.000 0.818 31 A HN 0.713 nan 8.150 nan 0.000 0.445 32 G N -1.359 107.382 108.800 -0.098 0.000 2.440 32 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 32 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 32 G C 1.469 176.377 174.900 0.013 0.000 1.154 32 G CA 1.135 46.212 45.100 -0.039 0.000 0.767 32 G HN 0.506 nan 8.290 nan 0.000 0.552 33 F N 1.244 121.104 119.950 -0.150 0.000 2.095 33 F HA 0.087 4.615 4.527 0.001 0.000 0.298 33 F C 1.628 177.439 175.800 0.019 0.000 1.104 33 F CA 0.349 58.328 58.000 -0.036 0.000 1.232 33 F CB -0.158 38.787 39.000 -0.091 0.000 0.987 33 F HN -0.016 nan 8.300 nan 0.000 0.475 37 W N 2.073 123.203 121.300 -0.284 0.000 2.355 37 W HA -0.191 4.470 4.660 0.001 0.000 0.309 37 W C 2.140 178.580 176.519 -0.131 0.000 1.206 37 W CA 2.181 59.382 57.345 -0.239 0.000 1.284 37 W CB -0.171 29.140 29.460 -0.249 0.000 1.145 37 W HN 0.110 nan 8.180 nan 0.000 0.502 38 C N 0.306 119.746 119.300 0.234 0.000 2.413 38 C HA -0.201 4.260 4.460 0.001 0.000 0.277 38 C C 3.056 178.003 174.990 -0.071 0.000 1.228 38 C CA 1.859 60.932 59.018 0.092 0.000 1.731 38 C CB -1.700 26.072 27.740 0.053 0.000 2.042 38 C HN 0.517 nan 8.230 nan 0.000 0.468 39 A N -0.009 122.770 122.820 -0.069 0.000 1.892 39 A HA -0.294 4.026 4.320 0.001 0.000 0.218 39 A C 2.018 179.528 177.584 -0.123 0.000 1.188 39 A CA 2.042 54.034 52.037 -0.076 0.000 0.631 39 A CB -0.762 18.202 19.000 -0.059 0.000 0.822 39 A HN 0.774 nan 8.150 nan 0.000 0.447 40 Q N -0.522 119.165 119.800 -0.188 0.000 2.226 40 Q HA -0.072 4.268 4.340 0.001 0.000 0.204 40 Q C 1.007 176.829 176.000 -0.297 0.000 0.975 40 Q CA 1.176 56.837 55.803 -0.236 0.000 0.866 40 Q CB -0.092 28.471 28.738 -0.291 0.000 0.915 40 Q HN 0.618 nan 8.270 nan 0.000 0.440 41 N N -0.715 117.752 118.700 -0.390 0.000 2.268 41 N HA 0.060 4.801 4.740 0.001 0.000 0.204 41 N C 0.250 175.652 175.510 -0.180 0.000 1.124 41 N CA 0.728 53.545 53.050 -0.388 0.000 0.838 41 N CB 1.197 39.241 38.487 -0.739 0.000 0.994 41 N HN 0.326 nan 8.380 nan 0.000 0.489 42 G N 1.525 110.257 108.800 -0.114 0.000 2.198 42 G HA2 -0.273 3.687 3.960 0.001 0.000 0.260 42 G HA3 -0.273 3.687 3.960 0.001 0.000 0.260 42 G C -0.029 174.891 174.900 0.033 0.000 1.025 42 G CA 0.006 45.086 45.100 -0.034 0.000 0.769 42 G HN 0.328 nan 8.290 nan 0.000 0.507 43 I N 0.160 120.751 120.570 0.034 0.000 2.359 43 I HA 0.325 4.495 4.170 0.001 0.000 0.294 43 I C 0.557 176.713 176.117 0.066 0.000 0.987 43 I CA -1.210 60.153 61.300 0.106 0.000 1.225 43 I CB 1.283 39.342 38.000 0.099 0.000 1.366 43 I HN 0.238 nan 8.210 nan 0.000 0.466 44 H N 6.037 125.123 119.070 0.027 0.000 2.742 44 H HA 0.642 5.198 4.556 0.001 0.000 0.302 44 H C -0.671 174.627 175.328 -0.050 0.000 1.069 44 H CA -0.238 55.808 56.048 -0.003 0.000 1.446 44 H CB 0.719 30.491 29.762 0.016 0.000 1.462 44 H HN 0.708 nan 8.280 nan 0.000 0.499 45 A N 4.549 126.974 122.820 -0.659 0.000 2.469 45 A HA 0.606 4.926 4.320 0.001 0.000 0.299 45 A C -0.974 176.290 177.584 -0.533 0.000 1.098 45 A CA -0.858 50.897 52.037 -0.470 0.000 0.737 45 A CB 1.536 20.384 19.000 -0.254 0.000 1.312 45 A HN 0.813 nan 8.150 nan 0.000 0.414 46 E N 0.159 120.180 120.200 -0.298 0.000 2.293 46 E HA 0.520 4.870 4.350 0.001 0.000 0.270 46 E C -0.671 175.861 176.600 -0.113 0.000 0.879 46 E CA -0.697 55.594 56.400 -0.181 0.000 0.756 46 E CB 2.919 32.559 29.700 -0.098 0.000 1.208 46 E HN 0.642 nan 8.360 nan 0.000 0.428 50 H N 0.775 119.830 119.070 -0.025 0.000 2.924 50 H HA 0.333 4.889 4.556 0.001 0.000 0.333 50 H C -0.962 174.356 175.328 -0.017 0.000 0.979 50 H CA -0.666 55.368 56.048 -0.024 0.000 1.326 50 H CB 1.250 30.992 29.762 -0.033 0.000 1.600 50 H HN 0.262 nan 8.280 nan 0.000 0.520 51 D N 3.297 123.742 120.400 0.075 0.000 2.704 51 D HA -0.188 4.452 4.640 0.001 0.000 0.232 51 D C 1.359 177.683 176.300 0.040 0.000 1.183 51 D CA 1.938 55.964 54.000 0.044 0.000 0.647 51 D CB -1.042 39.785 40.800 0.045 0.000 1.013 51 D HN 1.165 nan 8.370 nan 0.000 0.415 52 G N -1.087 107.728 108.800 0.025 0.000 2.179 52 G HA2 -0.300 3.660 3.960 0.001 0.000 0.260 52 G HA3 -0.300 3.660 3.960 0.001 0.000 0.260 52 G C 0.239 175.159 174.900 0.034 0.000 0.977 52 G CA 0.217 45.330 45.100 0.021 0.000 0.641 52 G HN 0.472 nan 8.290 nan 0.000 0.533 53 I N 2.448 123.050 120.570 0.054 0.000 2.312 53 I HA 0.367 4.538 4.170 0.001 0.000 0.290 53 I C -1.973 174.174 176.117 0.051 0.000 1.008 53 I CA -3.318 58.020 61.300 0.063 0.000 1.226 53 I CB 1.033 39.079 38.000 0.076 0.000 1.371 53 I HN -0.087 nan 8.210 nan 0.000 0.468 54 P HA 0.277 nan 4.420 nan 0.000 0.282 54 P C -0.723 176.584 177.300 0.011 0.000 1.249 54 P CA -0.440 62.662 63.100 0.002 0.000 0.806 54 P CB 1.238 32.920 31.700 -0.030 0.000 0.984 55 S N 1.068 116.775 115.700 0.012 0.000 2.605 55 S HA 0.460 4.930 4.470 0.001 0.000 0.308 55 S C 0.114 174.697 174.600 -0.029 0.000 1.113 55 S CA -0.546 57.652 58.200 -0.004 0.000 1.049 55 S CB 1.017 64.224 63.200 0.012 0.000 1.001 55 S HN 0.169 nan 8.310 nan 0.000 0.480 59 L N 5.020 126.216 121.223 -0.044 0.000 2.333 59 L HA 0.602 4.943 4.340 0.001 0.000 0.263 59 L C -1.629 175.376 176.870 0.225 0.000 1.014 59 L CA -1.903 53.004 54.840 0.113 0.000 0.820 59 L CB 2.806 44.910 42.059 0.074 0.000 1.352 59 L HN 0.246 nan 8.230 nan 0.000 0.421 60 P HA -0.133 nan 4.420 nan 0.000 0.215 60 P C -0.466 176.911 177.300 0.127 0.000 1.153 60 P CA 1.222 64.431 63.100 0.181 0.000 0.853 60 P CB 0.225 31.993 31.700 0.112 0.000 0.788 61 E N -2.926 117.334 120.200 0.099 0.000 2.449 61 E HA 0.413 4.763 4.350 0.001 0.000 0.278 61 E C -0.937 175.704 176.600 0.067 0.000 0.992 61 E CA -1.387 55.056 56.400 0.071 0.000 0.807 61 E CB 0.743 30.471 29.700 0.046 0.000 1.350 61 E HN -0.399 nan 8.360 nan 0.000 0.462 62 K N 0.218 120.651 120.400 0.054 0.000 2.491 62 K HA 0.195 4.515 4.320 0.001 0.000 0.279 62 K C 0.877 177.500 176.600 0.039 0.000 1.026 62 K CA 1.874 58.190 56.287 0.049 0.000 1.070 62 K CB -0.222 32.299 32.500 0.037 0.000 0.887 62 K HN 0.876 nan 8.250 nan 0.000 0.481 63 G N 3.079 111.901 108.800 0.036 0.000 2.162 63 G HA2 -0.323 3.638 3.960 0.001 0.000 0.260 63 G HA3 -0.323 3.638 3.960 0.001 0.000 0.260 63 G C 0.023 174.941 174.900 0.030 0.000 0.976 63 G CA 0.598 45.715 45.100 0.028 0.000 0.655 63 G HN 0.671 nan 8.290 nan 0.000 0.533 64 R N -0.447 120.076 120.500 0.038 0.000 2.626 64 R HA 0.722 5.062 4.340 0.001 0.000 0.274 64 R C -0.750 175.579 176.300 0.049 0.000 1.031 64 R CA 0.083 56.206 56.100 0.038 0.000 0.898 64 R CB 1.612 31.934 30.300 0.037 0.000 1.222 64 R HN 0.961 nan 8.270 nan 0.000 0.455 65 A N 1.169 124.015 122.820 0.043 0.000 2.594 65 A HA 0.623 4.943 4.320 0.001 0.000 0.291 65 A C 0.091 177.693 177.584 0.029 0.000 1.105 65 A CA -0.186 51.881 52.037 0.051 0.000 0.694 65 A CB 1.416 20.451 19.000 0.059 0.000 1.291 65 A HN 0.787 nan 8.150 nan 0.000 0.410 66 G N -0.501 108.312 108.800 0.022 0.000 2.572 66 G HA2 0.363 4.323 3.960 0.001 0.000 0.214 66 G HA3 0.363 4.323 3.960 0.001 0.000 0.214 66 G C 0.206 175.080 174.900 -0.044 0.000 1.246 66 G CA 0.908 46.000 45.100 -0.012 0.000 0.835 66 G HN 0.969 nan 8.290 nan 0.000 0.551 67 L N 0.897 122.112 121.223 -0.013 0.000 2.277 67 L HA 0.650 4.990 4.340 0.001 0.000 0.284 67 L C -0.939 175.950 176.870 0.032 0.000 1.028 67 L CA -0.910 53.936 54.840 0.010 0.000 0.835 67 L CB 1.306 43.386 42.059 0.035 0.000 1.215 67 L HN 0.092 nan 8.230 nan 0.000 0.425 68 L N 5.852 127.080 121.223 0.009 0.000 2.275 68 L HA 0.533 4.873 4.340 0.001 0.000 0.288 68 L C -0.669 176.198 176.870 -0.005 0.000 1.046 68 L CA 0.111 54.957 54.840 0.009 0.000 0.805 68 L CB 0.856 42.910 42.059 -0.009 0.000 1.193 68 L HN 0.608 nan 8.230 nan 0.000 0.426 72 H N -1.780 117.246 119.070 -0.073 0.000 2.851 72 H HA 0.735 5.292 4.556 0.001 0.000 0.372 72 H C 0.153 175.451 175.328 -0.050 0.000 1.158 72 H CA -0.352 55.670 56.048 -0.044 0.000 1.159 72 H CB 0.964 30.725 29.762 -0.002 0.000 1.757 72 H HN 0.824 nan 8.280 nan 0.000 0.546 73 I N -1.582 119.006 120.570 0.030 0.000 3.783 73 I HA 0.146 4.317 4.170 0.001 0.000 0.310 73 I C -0.188 175.950 176.117 0.035 0.000 1.274 73 I CA -0.386 60.897 61.300 -0.029 0.000 1.294 73 I CB 0.047 38.002 38.000 -0.074 0.000 1.051 73 I HN 0.509 nan 8.210 nan 0.000 0.435 74 D N 3.401 123.884 120.400 0.138 0.000 2.372 74 D HA 0.268 4.909 4.640 0.001 0.000 0.243 74 D C 0.167 176.581 176.300 0.190 0.000 1.121 74 D CA -0.067 53.974 54.000 0.068 0.000 0.898 74 D CB 2.353 43.148 40.800 -0.008 0.000 1.202 74 D HN 0.169 nan 8.370 nan 0.000 0.428 75 V N -1.398 118.571 119.914 0.092 0.000 3.001 75 V HA 0.624 4.745 4.120 0.001 0.000 0.314 75 V C 0.473 176.621 176.094 0.090 0.000 1.099 75 V CA -1.136 61.247 62.300 0.139 0.000 0.989 75 V CB 1.187 33.111 31.823 0.168 0.000 1.040 75 V HN 0.620 nan 8.190 nan 0.000 0.434 76 V N -0.543 119.390 119.914 0.031 0.000 3.133 76 V HA 0.464 4.585 4.120 0.001 0.000 0.305 76 V C 0.152 176.265 176.094 0.032 0.000 1.084 76 V CA -0.272 61.995 62.300 -0.055 0.000 1.089 76 V CB 0.367 31.980 31.823 -0.349 0.000 1.073 76 V HN 0.939 nan 8.190 nan 0.000 0.477 77 D N 1.644 122.060 120.400 0.027 0.000 2.419 77 D HA 0.559 5.199 4.640 0.001 0.000 0.236 77 D C 0.165 176.520 176.300 0.092 0.000 1.165 77 D CA 1.122 55.177 54.000 0.092 0.000 0.882 77 D CB 0.964 41.791 40.800 0.046 0.000 1.201 77 D HN 1.216 nan 8.370 nan 0.000 0.443 78 A N 0.829 123.755 122.820 0.176 0.000 2.606 78 A HA 0.488 4.808 4.320 0.001 0.000 0.293 78 A C -0.360 177.311 177.584 0.146 0.000 1.082 78 A CA -0.782 51.288 52.037 0.054 0.000 0.685 78 A CB 1.175 20.027 19.000 -0.245 0.000 1.284 78 A HN 0.249 nan 8.150 nan 0.000 0.408 79 E N 0.030 120.257 120.200 0.045 0.000 2.408 79 E HA 0.118 4.468 4.350 0.001 0.000 0.259 79 E C 0.140 176.818 176.600 0.130 0.000 1.110 79 E CA 0.097 56.543 56.400 0.077 0.000 0.929 79 E CB 0.799 30.512 29.700 0.021 0.000 0.971 79 E HN 0.641 nan 8.360 nan 0.000 0.438 80 D N 1.088 121.587 120.400 0.165 0.000 2.158 80 D HA -0.182 4.459 4.640 0.001 0.000 0.197 80 D C 1.500 177.899 176.300 0.165 0.000 0.995 80 D CA 1.695 55.836 54.000 0.236 0.000 0.846 80 D CB -0.334 40.537 40.800 0.117 0.000 0.941 80 D HN 0.617 nan 8.370 nan 0.000 0.456 81 D N -0.119 120.309 120.400 0.046 0.000 2.310 81 D HA -0.125 4.515 4.640 0.001 0.000 0.212 81 D C 1.741 178.000 176.300 -0.070 0.000 0.965 81 D CA 0.199 54.196 54.000 -0.004 0.000 0.879 81 D CB -0.552 40.235 40.800 -0.023 0.000 0.921 81 D HN 0.173 nan 8.370 nan 0.000 0.510 82 L N -0.892 120.218 121.223 -0.187 0.000 2.552 82 L HA 0.108 4.449 4.340 0.001 0.000 0.227 82 L C 0.999 177.527 176.870 -0.569 0.000 1.146 82 L CA 0.733 55.345 54.840 -0.380 0.000 0.858 82 L CB -0.428 41.340 42.059 -0.484 0.000 0.969 82 L HN -0.066 nan 8.230 nan 0.000 0.451 83 F N -2.016 117.929 119.950 -0.009 0.000 2.664 83 F HA 0.219 4.746 4.527 0.001 0.000 0.303 83 F C 0.542 176.317 175.800 -0.042 0.000 1.092 83 F CA -0.295 57.689 58.000 -0.027 0.000 1.305 83 F CB -0.021 38.956 39.000 -0.038 0.000 1.054 83 F HN -0.344 nan 8.300 nan 0.000 0.565 84 V N 3.811 123.755 119.914 0.050 0.000 2.293 84 V HA 0.306 4.427 4.120 0.001 0.000 0.275 84 V C -2.105 173.995 176.094 0.010 0.000 1.021 84 V CA -1.947 60.367 62.300 0.024 0.000 0.815 84 V CB 0.906 32.737 31.823 0.013 0.000 1.025 84 V HN -0.099 nan 8.190 nan 0.000 0.448 85 P HA 0.368 nan 4.420 nan 0.000 0.275 85 P C -0.725 176.598 177.300 0.040 0.000 1.227 85 P CA -0.371 62.747 63.100 0.029 0.000 0.781 85 P CB 1.096 32.809 31.700 0.023 0.000 0.906 86 R N 0.728 121.274 120.500 0.078 0.000 2.740 86 R HA 0.633 4.974 4.340 0.001 0.000 0.273 86 R C -1.988 174.397 176.300 0.141 0.000 0.998 86 R CA -0.998 55.149 56.100 0.078 0.000 0.900 86 R CB 1.332 31.654 30.300 0.038 0.000 1.223 86 R HN 0.165 nan 8.270 nan 0.000 0.466 87 V N 2.579 122.555 119.914 0.103 0.000 2.417 87 V HA 0.406 4.527 4.120 0.001 0.000 0.291 87 V C -0.642 175.524 176.094 0.120 0.000 1.024 87 V CA -0.380 61.990 62.300 0.116 0.000 0.861 87 V CB 1.317 33.172 31.823 0.053 0.000 0.985 87 V HN 0.951 nan 8.190 nan 0.000 0.436 88 E N 3.819 124.133 120.200 0.191 0.000 2.343 88 E HA 0.481 4.832 4.350 0.001 0.000 0.278 88 E C -0.626 176.066 176.600 0.153 0.000 0.910 88 E CA -1.034 55.446 56.400 0.135 0.000 0.757 88 E CB 1.305 31.054 29.700 0.081 0.000 1.218 88 E HN 0.386 nan 8.360 nan 0.000 0.435 89 N N 2.572 121.325 118.700 0.089 0.000 2.714 89 N HA -0.196 4.545 4.740 0.001 0.000 0.253 89 N C -0.764 174.807 175.510 0.102 0.000 1.024 89 N CA 1.569 54.668 53.050 0.083 0.000 0.726 89 N CB -1.099 37.436 38.487 0.080 0.000 0.908 89 N HN 0.882 nan 8.380 nan 0.000 0.542 90 D N -2.208 118.232 120.400 0.067 0.000 3.079 90 D HA -0.198 4.442 4.640 0.001 0.000 0.214 90 D C -0.058 176.264 176.300 0.036 0.000 1.145 90 D CA 1.148 55.163 54.000 0.026 0.000 0.958 90 D CB -0.607 40.226 40.800 0.055 0.000 1.117 90 D HN 0.631 nan 8.370 nan 0.000 0.416 91 R N -0.105 120.432 120.500 0.063 0.000 2.670 91 R HA 0.613 4.953 4.340 0.001 0.000 0.289 91 R C -0.499 175.758 176.300 -0.073 0.000 0.965 91 R CA -1.036 55.046 56.100 -0.030 0.000 0.899 91 R CB 2.045 32.250 30.300 -0.158 0.000 1.173 91 R HN -0.033 nan 8.270 nan 0.000 0.456 92 L N 3.132 124.266 121.223 -0.148 0.000 2.272 92 L HA 0.393 4.733 4.340 0.001 0.000 0.289 92 L C -1.476 175.276 176.870 -0.197 0.000 1.032 92 L CA -0.385 54.408 54.840 -0.079 0.000 0.810 92 L CB 0.507 42.536 42.059 -0.050 0.000 1.205 92 L HN 0.450 nan 8.230 nan 0.000 0.422 93 Y N 3.987 124.287 120.300 0.000 0.000 2.342 93 Y HA 0.807 5.357 4.550 0.001 0.000 0.334 93 Y C 0.867 176.746 175.900 -0.035 0.000 1.067 93 Y CA 0.261 58.353 58.100 -0.014 0.000 1.128 93 Y CB 2.031 40.477 38.460 -0.024 0.000 1.200 93 Y HN 0.821 nan 8.280 nan 0.000 0.464 94 G N 1.774 110.622 108.800 0.080 0.000 2.350 94 G HA2 0.247 4.207 3.960 0.001 0.000 0.304 94 G HA3 0.247 4.207 3.960 0.001 0.000 0.304 94 G C -1.993 172.860 174.900 -0.078 0.000 1.421 94 G CA -1.488 43.596 45.100 -0.026 0.000 0.934 94 G HN 0.532 nan 8.290 nan 0.000 0.632 95 R N 0.203 120.570 120.500 -0.222 0.000 2.421 95 R HA 0.510 4.850 4.340 0.001 0.000 0.305 95 R C 1.459 177.735 176.300 -0.041 0.000 1.039 95 R CA 1.776 57.763 56.100 -0.190 0.000 1.003 95 R CB 0.157 30.182 30.300 -0.459 0.000 0.959 95 R HN 2.451 nan 8.270 nan 0.000 0.427 96 G N 2.469 111.282 108.800 0.022 0.000 2.176 96 G HA2 -0.330 3.630 3.960 0.001 0.000 0.232 96 G HA3 -0.330 3.630 3.960 0.001 0.000 0.232 96 G C 0.935 175.865 174.900 0.051 0.000 0.986 96 G CA 0.436 45.563 45.100 0.045 0.000 0.643 96 G HN 0.872 nan 8.290 nan 0.000 0.522 97 A N 1.265 124.107 122.820 0.038 0.000 1.917 97 A HA -0.017 4.303 4.320 0.001 0.000 0.219 97 A C 1.973 179.607 177.584 0.084 0.000 1.182 97 A CA 2.660 54.720 52.037 0.037 0.000 0.633 97 A CB -0.446 18.539 19.000 -0.025 0.000 0.819 97 A HN 1.450 nan 8.150 nan 0.000 0.448 98 N N -2.577 116.165 118.700 0.069 0.000 2.273 98 N HA 0.100 4.840 4.740 0.001 0.000 0.192 98 N C -0.375 175.259 175.510 0.206 0.000 1.132 98 N CA 0.667 53.774 53.050 0.095 0.000 0.887 98 N CB 0.351 38.791 38.487 -0.077 0.000 1.048 98 N HN 0.178 nan 8.380 nan 0.000 0.490 99 D N -0.338 120.141 120.400 0.132 0.000 2.400 99 D HA 0.240 4.880 4.640 0.001 0.000 0.272 99 D C -1.253 175.061 176.300 0.023 0.000 1.220 99 D CA -0.298 53.769 54.000 0.111 0.000 0.897 99 D CB 0.250 41.167 40.800 0.194 0.000 1.134 99 D HN 0.178 nan 8.370 nan 0.000 0.507 100 D N 1.495 121.779 120.400 -0.193 0.000 2.704 100 D HA 0.116 4.756 4.640 0.001 0.000 0.291 100 D C 0.943 177.025 176.300 -0.363 0.000 1.610 100 D CA 0.013 53.816 54.000 -0.327 0.000 0.807 100 D CB 0.453 40.760 40.800 -0.821 0.000 1.233 100 D HN 0.128 nan 8.370 nan 0.000 0.445 101 K N -0.590 119.699 120.400 -0.185 0.000 2.288 101 K HA -0.097 4.223 4.320 0.001 0.000 0.201 101 K C 1.682 178.173 176.600 -0.181 0.000 1.048 101 K CA 1.039 57.225 56.287 -0.169 0.000 0.956 101 K CB -0.144 32.317 32.500 -0.064 0.000 0.746 101 K HN 0.394 nan 8.250 nan 0.000 0.461 102 Y N -0.252 119.988 120.300 -0.100 0.000 2.207 102 Y HA -0.142 4.408 4.550 0.001 0.000 0.287 102 Y C 2.068 177.915 175.900 -0.089 0.000 1.156 102 Y CA 0.928 58.975 58.100 -0.089 0.000 1.182 102 Y CB -0.667 37.739 38.460 -0.091 0.000 0.979 102 Y HN -0.067 nan 8.280 nan 0.000 0.521 103 A N 0.960 122.906 122.820 -1.456 0.000 1.897 103 A HA -0.060 4.260 4.320 0.001 0.000 0.215 103 A C 2.317 179.632 177.584 -0.448 0.000 1.181 103 A CA 1.782 53.194 52.037 -1.042 0.000 0.620 103 A CB -1.257 17.159 19.000 -0.974 0.000 0.821 103 A HN 0.369 nan 8.150 nan 0.000 0.443 104 V N 0.146 119.831 119.914 -0.382 0.000 2.252 104 V HA -0.312 3.808 4.120 0.001 0.000 0.249 104 V C 3.079 179.039 176.094 -0.223 0.000 1.056 104 V CA 2.200 64.350 62.300 -0.250 0.000 1.022 104 V CB -1.391 30.299 31.823 -0.221 0.000 0.641 104 V HN 0.611 nan 8.190 nan 0.000 0.445 105 A N -0.459 122.233 122.820 -0.214 0.000 1.877 105 A HA -0.215 4.105 4.320 0.001 0.000 0.216 105 A C 2.270 179.792 177.584 -0.102 0.000 1.186 105 A CA 2.220 54.145 52.037 -0.188 0.000 0.620 105 A CB -0.623 18.312 19.000 -0.109 0.000 0.822 105 A HN 0.514 nan 8.150 nan 0.000 0.443 106 L N -0.466 120.725 121.223 -0.054 0.000 2.012 106 L HA -0.100 4.240 4.340 0.001 0.000 0.210 106 L C 2.493 179.406 176.870 0.072 0.000 1.073 106 L CA 1.867 56.744 54.840 0.062 0.000 0.748 106 L CB -0.634 41.483 42.059 0.095 0.000 0.891 106 L HN 0.387 nan 8.230 nan 0.000 0.431 107 G N -0.183 108.613 108.800 -0.007 0.000 2.418 107 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 107 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 107 G C 1.546 176.498 174.900 0.088 0.000 1.158 107 G CA 1.081 46.200 45.100 0.032 0.000 0.771 107 G HN 0.391 nan 8.290 nan 0.000 0.545 108 L N 0.217 121.432 121.223 -0.012 0.000 2.056 108 L HA 0.013 4.353 4.340 0.001 0.000 0.207 108 L C 1.782 178.786 176.870 0.223 0.000 1.078 108 L CA 0.012 54.850 54.840 -0.003 0.000 0.749 108 L CB -0.519 41.274 42.059 -0.443 0.000 0.901 108 L HN 0.033 nan 8.230 nan 0.000 0.433 112 R N 1.534 122.292 120.500 0.430 0.000 2.081 112 R HA -0.112 4.229 4.340 0.001 0.000 0.235 112 R C 1.077 177.458 176.300 0.136 0.000 1.131 112 R CA 2.526 58.795 56.100 0.281 0.000 0.960 112 R CB -0.690 29.803 30.300 0.321 0.000 0.856 112 R HN 0.342 nan 8.270 nan 0.000 0.436 113 D N 0.006 120.503 120.400 0.161 0.000 2.097 113 D HA -0.173 4.468 4.640 0.001 0.000 0.195 113 D C 2.029 178.356 176.300 0.045 0.000 0.989 113 D CA 1.231 55.307 54.000 0.127 0.000 0.827 113 D CB -0.240 40.699 40.800 0.231 0.000 0.966 113 D HN 0.095 nan 8.370 nan 0.000 0.456 114 R N 0.383 120.873 120.500 -0.016 0.000 2.073 114 R HA -0.032 4.308 4.340 0.001 0.000 0.229 114 R C 2.109 178.336 176.300 -0.123 0.000 1.120 114 R CA 0.589 56.636 56.100 -0.089 0.000 0.967 114 R CB -0.865 29.343 30.300 -0.153 0.000 0.862 114 R HN 0.137 nan 8.270 nan 0.000 0.436 115 L N 0.982 122.098 121.223 -0.177 0.000 2.012 115 L HA -0.151 4.189 4.340 0.001 0.000 0.210 115 L C 1.339 178.177 176.870 -0.052 0.000 1.073 115 L CA 1.934 56.687 54.840 -0.145 0.000 0.748 115 L CB -0.856 41.140 42.059 -0.106 0.000 0.891 115 L HN 0.220 nan 8.230 nan 0.000 0.431 116 N N 0.141 118.828 118.700 -0.022 0.000 2.149 116 N HA -0.151 4.589 4.740 0.001 0.000 0.188 116 N C 1.826 177.329 175.510 -0.012 0.000 1.019 116 N CA 1.564 54.607 53.050 -0.011 0.000 0.857 116 N CB -0.521 37.964 38.487 -0.005 0.000 0.997 116 N HN 0.546 nan 8.380 nan 0.000 0.426 117 A N 0.662 123.475 122.820 -0.012 0.000 1.902 117 A HA -0.067 4.253 4.320 0.001 0.000 0.217 117 A C 2.204 179.777 177.584 -0.019 0.000 1.181 117 A CA 0.946 52.977 52.037 -0.009 0.000 0.623 117 A CB -0.591 18.407 19.000 -0.003 0.000 0.818 117 A HN 0.130 nan 8.150 nan 0.000 0.443 118 L N -0.150 121.052 121.223 -0.035 0.000 2.017 118 L HA -0.153 4.187 4.340 0.001 0.000 0.208 118 L C 2.416 179.272 176.870 -0.022 0.000 1.073 118 L CA 2.080 56.899 54.840 -0.035 0.000 0.745 118 L CB -0.514 41.512 42.059 -0.055 0.000 0.894 118 L HN 0.326 nan 8.230 nan 0.000 0.432 119 K N -0.964 119.424 120.400 -0.020 0.000 2.097 119 K HA -0.091 4.229 4.320 0.001 0.000 0.206 119 K C 2.079 178.673 176.600 -0.010 0.000 1.049 119 K CA 1.203 57.483 56.287 -0.012 0.000 0.933 119 K CB -0.317 32.178 32.500 -0.010 0.000 0.717 119 K HN 0.318 nan 8.250 nan 0.000 0.442 120 A N 1.092 123.906 122.820 -0.009 0.000 2.070 120 A HA -0.047 4.274 4.320 0.001 0.000 0.220 120 A C 2.020 179.601 177.584 -0.005 0.000 1.159 120 A CA 1.668 53.701 52.037 -0.006 0.000 0.656 120 A CB -0.307 18.691 19.000 -0.003 0.000 0.800 120 A HN 0.306 nan 8.150 nan 0.000 0.453 121 A N -1.916 120.900 122.820 -0.007 0.000 2.379 121 A HA 0.462 4.782 4.320 0.001 0.000 0.236 121 A C 1.572 179.152 177.584 -0.007 0.000 1.272 121 A CA 0.942 52.975 52.037 -0.006 0.000 0.886 121 A CB -0.832 18.164 19.000 -0.007 0.000 0.962 121 A HN 1.781 nan 8.150 nan 0.000 0.504 122 G N -0.395 108.401 108.800 -0.007 0.000 2.159 122 G HA2 -0.252 3.708 3.960 0.001 0.000 0.256 122 G HA3 -0.252 3.708 3.960 0.001 0.000 0.256 122 G C 0.406 175.302 174.900 -0.007 0.000 0.977 122 G CA 0.452 45.549 45.100 -0.006 0.000 0.652 122 G HN 0.635 nan 8.290 nan 0.000 0.531 123 R N -0.037 120.457 120.500 -0.010 0.000 2.606 123 R HA 0.799 5.140 4.340 0.001 0.000 0.249 123 R C 0.582 176.876 176.300 -0.010 0.000 1.127 123 R CA 0.123 56.216 56.100 -0.011 0.000 1.133 123 R CB 1.271 31.562 30.300 -0.016 0.000 1.243 123 R HN 0.577 nan 8.270 nan 0.000 0.558 124 S N -1.603 114.092 115.700 -0.008 0.000 2.794 124 S HA 0.080 4.551 4.470 0.001 0.000 0.299 124 S C 0.672 175.276 174.600 0.006 0.000 1.179 124 S CA -0.906 57.295 58.200 0.001 0.000 0.838 124 S CB 1.667 64.871 63.200 0.006 0.000 1.206 124 S HN 0.720 nan 8.310 nan 0.000 0.523 125 Q N 1.093 120.916 119.800 0.038 0.000 2.181 125 Q HA -0.170 4.170 4.340 0.001 0.000 0.205 125 Q C 1.947 177.989 176.000 0.069 0.000 0.980 125 Q CA 1.997 57.847 55.803 0.079 0.000 0.862 125 Q CB -0.393 28.450 28.738 0.175 0.000 0.905 125 Q HN 0.768 nan 8.270 nan 0.000 0.429 126 K N -0.038 120.391 120.400 0.048 0.000 2.281 126 K HA -0.118 4.203 4.320 0.001 0.000 0.203 126 K C -0.041 176.573 176.600 0.023 0.000 1.046 126 K CA 1.227 57.537 56.287 0.038 0.000 0.938 126 K CB -0.005 32.508 32.500 0.022 0.000 0.737 126 K HN 0.142 nan 8.250 nan 0.000 0.458 130 L N 1.309 122.531 121.223 -0.002 0.000 2.426 130 L HA 0.518 4.859 4.340 0.001 0.000 0.271 130 L C 0.767 177.788 176.870 0.252 0.000 1.169 130 L CA 0.517 55.405 54.840 0.080 0.000 0.836 130 L CB 1.090 43.177 42.059 0.047 0.000 1.112 130 L HN 0.471 nan 8.230 nan 0.000 0.465 131 G N 3.346 112.284 108.800 0.230 0.000 2.642 131 G HA2 0.734 4.694 3.960 0.001 0.000 0.293 131 G HA3 0.734 4.694 3.960 0.001 0.000 0.293 131 G C -1.469 173.502 174.900 0.119 0.000 1.341 131 G CA -0.649 44.588 45.100 0.227 0.000 0.916 131 G HN 0.393 nan 8.290 nan 0.000 0.474 132 L N 0.347 121.577 121.223 0.013 0.000 2.386 132 L HA 0.640 4.981 4.340 0.001 0.000 0.271 132 L C -1.176 175.658 176.870 -0.059 0.000 0.993 132 L CA -1.022 53.795 54.840 -0.038 0.000 0.819 132 L CB 2.255 44.256 42.059 -0.096 0.000 1.294 132 L HN 0.386 nan 8.230 nan 0.000 0.414 133 L N 4.498 125.693 121.223 -0.047 0.000 2.372 133 L HA 0.620 4.960 4.340 0.001 0.000 0.274 133 L C -1.090 175.751 176.870 -0.048 0.000 0.988 133 L CA -0.024 54.787 54.840 -0.047 0.000 0.833 133 L CB 1.390 43.428 42.059 -0.035 0.000 1.236 133 L HN 0.436 nan 8.230 nan 0.000 0.410 134 I N 4.919 125.457 120.570 -0.055 0.000 2.411 134 I HA 0.459 4.629 4.170 0.001 0.000 0.284 134 I C 0.090 176.191 176.117 -0.027 0.000 1.012 134 I CA -0.253 61.016 61.300 -0.051 0.000 1.119 134 I CB 1.893 39.845 38.000 -0.081 0.000 1.261 134 I HN 0.725 nan 8.210 nan 0.000 0.448 135 T N 0.976 115.536 114.554 0.009 0.000 2.949 135 T HA 0.613 4.963 4.350 0.001 0.000 0.287 135 T C 0.622 175.355 174.700 0.055 0.000 1.034 135 T CA -0.620 61.492 62.100 0.021 0.000 1.018 135 T CB 1.976 70.852 68.868 0.013 0.000 1.135 135 T HN 0.595 nan 8.240 nan 0.000 0.532 136 G N -0.107 108.722 108.800 0.049 0.000 3.651 136 G HA2 0.311 4.272 3.960 0.001 0.000 0.279 136 G HA3 0.311 4.272 3.960 0.001 0.000 0.279 136 G C 0.187 175.177 174.900 0.150 0.000 1.024 136 G CA -0.127 45.012 45.100 0.065 0.000 0.813 136 G HN 0.880 nan 8.290 nan 0.000 0.518 137 D N -0.990 119.488 120.400 0.131 0.000 2.740 137 D HA 0.011 4.651 4.640 0.001 0.000 0.305 137 D C 0.979 177.285 176.300 0.010 0.000 1.583 137 D CA -0.347 53.745 54.000 0.153 0.000 0.790 137 D CB -0.293 40.549 40.800 0.070 0.000 1.187 137 D HN 0.102 nan 8.370 nan 0.000 0.447 138 E N 1.348 121.492 120.200 -0.095 0.000 2.110 138 E HA -0.192 4.158 4.350 0.001 0.000 0.193 138 E C 1.005 177.487 176.600 -0.198 0.000 0.988 138 E CA 0.982 57.231 56.400 -0.251 0.000 0.804 138 E CB 0.277 29.575 29.700 -0.671 0.000 0.745 138 E HN 0.318 nan 8.360 nan 0.000 0.458 139 E N 0.258 120.379 120.200 -0.131 0.000 2.347 139 E HA -0.114 4.236 4.350 0.001 0.000 0.196 139 E C 1.951 178.523 176.600 -0.047 0.000 1.008 139 E CA 0.813 57.199 56.400 -0.024 0.000 0.852 139 E CB -0.046 29.712 29.700 0.095 0.000 0.783 139 E HN 0.554 nan 8.360 nan 0.000 0.505 140 I N -4.406 116.087 120.570 -0.128 0.000 3.927 140 I HA 0.463 4.634 4.170 0.001 0.000 0.332 140 I C 1.029 177.089 176.117 -0.096 0.000 1.485 140 I CA 0.299 61.492 61.300 -0.178 0.000 1.131 140 I CB 0.619 38.381 38.000 -0.397 0.000 1.092 140 I HN 0.000 nan 8.210 nan 0.000 0.410 141 G N 0.693 109.466 108.800 -0.045 0.000 2.179 141 G HA2 0.039 3.999 3.960 0.001 0.000 0.220 141 G HA3 0.039 3.999 3.960 0.001 0.000 0.220 141 G C 0.749 175.725 174.900 0.127 0.000 0.990 141 G CA -0.240 44.873 45.100 0.021 0.000 0.646 141 G HN 1.537 nan 8.290 nan 0.000 0.517 145 G N 0.301 109.008 108.800 -0.155 0.000 2.560 145 G HA2 0.516 4.476 3.960 0.001 0.000 0.212 145 G HA3 0.516 4.476 3.960 0.001 0.000 0.212 145 G C 1.259 176.039 174.900 -0.200 0.000 2.038 145 G CA 0.537 45.568 45.100 -0.115 0.000 0.728 145 G HN 0.152 nan 8.290 nan 0.000 0.784 146 A N 0.797 123.492 122.820 -0.208 0.000 1.917 146 A HA 0.098 4.419 4.320 0.001 0.000 0.219 146 A C 2.722 180.013 177.584 -0.489 0.000 1.182 146 A CA 2.966 54.849 52.037 -0.257 0.000 0.633 146 A CB -1.042 17.883 19.000 -0.126 0.000 0.819 146 A HN 1.199 nan 8.150 nan 0.000 0.448 147 A N -0.823 121.484 122.820 -0.854 0.000 1.978 147 A HA -0.163 4.157 4.320 0.001 0.000 0.220 147 A C 2.065 179.387 177.584 -0.438 0.000 1.170 147 A CA 1.881 53.380 52.037 -0.896 0.000 0.636 147 A CB -0.260 18.221 19.000 -0.865 0.000 0.810 147 A HN 0.419 nan 8.150 nan 0.000 0.448 148 K N -0.742 119.423 120.400 -0.391 0.000 2.211 148 K HA 0.237 4.557 4.320 0.001 0.000 0.201 148 K C 2.113 178.590 176.600 -0.205 0.000 1.052 148 K CA 1.085 57.157 56.287 -0.358 0.000 0.973 148 K CB -0.453 31.629 32.500 -0.696 0.000 0.766 148 K HN 0.419 nan 8.250 nan 0.000 0.466 149 A N 1.303 124.023 122.820 -0.167 0.000 1.903 149 A HA 0.058 4.378 4.320 0.001 0.000 0.213 149 A C 2.243 179.785 177.584 -0.069 0.000 1.185 149 A CA 0.512 52.500 52.037 -0.082 0.000 0.628 149 A CB -0.477 18.485 19.000 -0.064 0.000 0.830 149 A HN 0.097 nan 8.150 nan 0.000 0.446 150 L N -0.254 120.913 121.223 -0.093 0.000 2.083 150 L HA -0.110 4.230 4.340 0.001 0.000 0.209 150 L C -0.697 176.154 176.870 -0.031 0.000 1.083 150 L CA 1.245 56.054 54.840 -0.052 0.000 0.752 150 L CB -1.224 40.811 42.059 -0.041 0.000 0.899 150 L HN 0.249 nan 8.230 nan 0.000 0.433 151 P HA -0.136 nan 4.420 nan 0.000 0.225 151 P C 1.429 178.723 177.300 -0.010 0.000 1.148 151 P CA 1.245 64.332 63.100 -0.021 0.000 0.779 151 P CB 0.066 31.747 31.700 -0.032 0.000 0.780 152 L N -1.903 119.313 121.223 -0.012 0.000 2.592 152 L HA 0.206 4.546 4.340 0.001 0.000 0.227 152 L C 0.729 177.602 176.870 0.006 0.000 1.127 152 L CA 0.101 54.942 54.840 0.001 0.000 0.884 152 L CB -0.139 41.923 42.059 0.004 0.000 1.065 152 L HN -0.104 nan 8.230 nan 0.000 0.457 153 I N 0.307 120.879 120.570 0.003 0.000 2.439 153 I HA 0.312 4.482 4.170 0.001 0.000 0.285 153 I C -0.504 175.622 176.117 0.014 0.000 1.021 153 I CA -0.761 60.544 61.300 0.009 0.000 1.091 153 I CB 1.527 39.529 38.000 0.003 0.000 1.242 153 I HN -0.082 nan 8.210 nan 0.000 0.439 154 R N 4.891 125.403 120.500 0.020 0.000 2.234 154 R HA 0.762 5.103 4.340 0.001 0.000 0.324 154 R C -0.509 175.806 176.300 0.025 0.000 1.054 154 R CA -0.766 55.349 56.100 0.025 0.000 0.912 154 R CB 1.082 31.399 30.300 0.028 0.000 1.030 154 R HN 0.720 nan 8.270 nan 0.000 0.455 155 A N 1.984 124.818 122.820 0.024 0.000 2.435 155 A HA 0.427 4.747 4.320 0.001 0.000 0.304 155 A C 0.060 177.656 177.584 0.019 0.000 1.064 155 A CA -0.710 51.336 52.037 0.015 0.000 0.727 155 A CB 1.189 20.191 19.000 0.003 0.000 1.284 155 A HN 0.596 nan 8.150 nan 0.000 0.415 156 D N -0.445 119.950 120.400 -0.009 0.000 2.183 156 D HA 0.021 4.661 4.640 0.001 0.000 0.203 156 D C -0.636 175.635 176.300 -0.047 0.000 0.969 156 D CA 2.175 56.158 54.000 -0.029 0.000 0.842 156 D CB 0.152 40.891 40.800 -0.103 0.000 0.957 156 D HN 0.467 nan 8.370 nan 0.000 0.484 157 Y N -0.254 119.884 120.300 -0.271 0.000 2.521 157 Y HA 0.300 4.850 4.550 0.001 0.000 0.332 157 Y C -1.579 174.254 175.900 -0.110 0.000 1.121 157 Y CA -0.993 56.969 58.100 -0.229 0.000 1.037 157 Y CB 1.391 39.563 38.460 -0.480 0.000 1.330 157 Y HN -0.401 nan 8.280 nan 0.000 0.452 158 V N 5.514 125.177 119.914 -0.418 0.000 2.540 158 V HA 0.624 4.744 4.120 0.001 0.000 0.302 158 V C -1.003 174.820 176.094 -0.452 0.000 1.035 158 V CA -0.971 61.142 62.300 -0.311 0.000 0.873 158 V CB 1.678 33.404 31.823 -0.162 0.000 0.992 158 V HN 0.542 nan 8.190 nan 0.000 0.428 159 V N 3.751 123.530 119.914 -0.224 0.000 2.350 159 V HA 0.593 4.713 4.120 0.001 0.000 0.285 159 V C 0.534 176.605 176.094 -0.038 0.000 1.014 159 V CA -0.602 61.633 62.300 -0.108 0.000 0.831 159 V CB 1.560 33.411 31.823 0.048 0.000 1.000 159 V HN 0.995 nan 8.190 nan 0.000 0.433 160 A N 6.273 129.064 122.820 -0.048 0.000 2.437 160 A HA 0.534 4.854 4.320 0.001 0.000 0.303 160 A C 0.155 177.757 177.584 0.030 0.000 1.324 160 A CA -0.162 51.856 52.037 -0.030 0.000 0.983 160 A CB -0.243 18.705 19.000 -0.087 0.000 1.142 160 A HN 0.871 nan 8.150 nan 0.000 0.541 161 L N 2.827 124.062 121.223 0.020 0.000 2.480 161 L HA 0.195 4.535 4.340 0.001 0.000 0.243 161 L C 0.213 177.085 176.870 0.003 0.000 1.315 161 L CA 0.181 55.034 54.840 0.021 0.000 1.231 161 L CB -0.249 41.781 42.059 -0.049 0.000 1.444 161 L HN 0.767 nan 8.230 nan 0.000 0.409 162 D N 0.595 121.035 120.400 0.067 0.000 2.996 162 D HA 0.362 5.003 4.640 0.001 0.000 0.343 162 D C 0.022 176.385 176.300 0.104 0.000 1.574 162 D CA 0.113 54.171 54.000 0.097 0.000 0.773 162 D CB 0.686 41.571 40.800 0.141 0.000 1.241 162 D HN 0.387 nan 8.370 nan 0.000 0.469 163 G N -1.381 107.480 108.800 0.102 0.000 2.341 163 G HA2 0.554 4.515 3.960 0.001 0.000 0.299 163 G HA3 0.554 4.515 3.960 0.001 0.000 0.299 163 G C 0.409 175.368 174.900 0.098 0.000 1.274 163 G CA 0.122 45.277 45.100 0.091 0.000 0.853 163 G HN 0.716 nan 8.290 nan 0.000 0.493 164 G N -0.093 108.772 108.800 0.107 0.000 2.598 164 G HA2 0.311 4.272 3.960 0.001 0.000 0.269 164 G HA3 0.311 4.272 3.960 0.001 0.000 0.269 164 G C -0.062 174.865 174.900 0.046 0.000 1.289 164 G CA 1.191 46.371 45.100 0.135 0.000 0.926 164 G HN 2.664 nan 8.290 nan 0.000 0.567 165 N N -2.758 115.980 118.700 0.063 0.000 3.116 165 N HA 0.582 5.322 4.740 0.001 0.000 0.244 165 N C -2.501 173.005 175.510 -0.007 0.000 1.485 165 N CA -0.778 52.231 53.050 -0.068 0.000 0.884 165 N CB 0.965 39.411 38.487 -0.068 0.000 1.415 165 N HN 0.240 nan 8.380 nan 0.000 0.524 166 P HA -0.070 nan 4.420 nan 0.000 0.221 166 P C 0.373 177.869 177.300 0.327 0.000 1.145 166 P CA 1.382 64.514 63.100 0.053 0.000 0.795 166 P CB 0.191 31.865 31.700 -0.043 0.000 0.775 167 Q N -1.564 118.358 119.800 0.204 0.000 2.360 167 Q HA 0.126 4.467 4.340 0.001 0.000 0.202 167 Q C 0.368 176.475 176.000 0.179 0.000 0.915 167 Q CA 0.583 56.492 55.803 0.177 0.000 0.943 167 Q CB 0.225 29.017 28.738 0.091 0.000 1.064 167 Q HN 0.335 nan 8.270 nan 0.000 0.511 168 Q N 0.218 120.175 119.800 0.261 0.000 2.295 168 Q HA 0.342 4.682 4.340 0.001 0.000 0.259 168 Q C -1.403 174.762 176.000 0.274 0.000 0.966 168 Q CA -0.421 55.492 55.803 0.182 0.000 0.763 168 Q CB 2.497 31.308 28.738 0.121 0.000 1.283 168 Q HN -0.025 nan 8.270 nan 0.000 0.445 169 V N 4.220 124.170 119.914 0.060 0.000 2.455 169 V HA 0.202 4.322 4.120 0.001 0.000 0.273 169 V C 0.259 176.390 176.094 0.061 0.000 1.045 169 V CA -0.263 62.019 62.300 -0.031 0.000 0.976 169 V CB 0.716 32.360 31.823 -0.299 0.000 0.993 169 V HN 0.623 nan 8.190 nan 0.000 0.475 170 I N 5.767 126.426 120.570 0.149 0.000 2.312 170 I HA 0.200 4.370 4.170 0.001 0.000 0.291 170 I C 1.297 177.529 176.117 0.191 0.000 1.031 170 I CA 0.270 61.657 61.300 0.145 0.000 1.293 170 I CB 1.170 39.275 38.000 0.176 0.000 1.403 170 I HN 0.798 nan 8.210 nan 0.000 0.484 171 T N 2.305 116.900 114.554 0.069 0.000 3.054 171 T HA 0.238 4.589 4.350 0.001 0.000 0.255 171 T C 0.441 174.983 174.700 -0.263 0.000 1.035 171 T CA -0.277 61.799 62.100 -0.039 0.000 0.941 171 T CB 0.363 69.182 68.868 -0.083 0.000 1.026 171 T HN 0.547 nan 8.240 nan 0.000 0.533 172 K N 0.569 120.908 120.400 -0.101 0.000 2.561 172 K HA 0.427 4.748 4.320 0.001 0.000 0.254 172 K C -1.979 174.738 176.600 0.195 0.000 0.942 172 K CA -0.400 55.832 56.287 -0.091 0.000 0.818 172 K CB 2.037 34.450 32.500 -0.144 0.000 1.306 172 K HN 0.177 nan 8.250 nan 0.000 0.435 173 E N 2.825 123.225 120.200 0.333 0.000 2.292 173 E HA 0.249 4.599 4.350 0.001 0.000 0.272 173 E C -1.207 175.572 176.600 0.298 0.000 0.881 173 E CA -1.040 55.580 56.400 0.366 0.000 0.754 173 E CB 2.279 32.180 29.700 0.336 0.000 1.201 173 E HN 0.354 nan 8.360 nan 0.000 0.425 174 K N 0.819 121.346 120.400 0.212 0.000 2.469 174 K HA 0.112 4.432 4.320 0.001 0.000 0.274 174 K C 0.517 177.144 176.600 0.045 0.000 0.983 174 K CA 0.136 56.431 56.287 0.012 0.000 0.974 174 K CB 0.417 32.836 32.500 -0.134 0.000 0.913 174 K HN 0.580 nan 8.250 nan 0.000 0.493 175 G N 1.634 110.442 108.800 0.014 0.000 2.588 175 G HA2 0.511 4.471 3.960 0.001 0.000 0.281 175 G HA3 0.511 4.471 3.960 0.001 0.000 0.281 175 G C -0.427 174.482 174.900 0.015 0.000 1.236 175 G CA -0.697 44.414 45.100 0.018 0.000 0.969 175 G HN 0.504 nan 8.290 nan 0.000 0.504 176 I N -0.436 120.145 120.570 0.019 0.000 2.582 176 I HA 0.392 4.562 4.170 0.001 0.000 0.292 176 I C -0.858 175.281 176.117 0.037 0.000 1.066 176 I CA -0.536 60.781 61.300 0.029 0.000 1.053 176 I CB 2.508 40.522 38.000 0.024 0.000 1.241 176 I HN 0.180 nan 8.210 nan 0.000 0.421 177 I N 4.425 125.028 120.570 0.055 0.000 2.439 177 I HA 0.326 4.497 4.170 0.001 0.000 0.285 177 I C -1.296 174.867 176.117 0.077 0.000 1.021 177 I CA -0.544 60.793 61.300 0.062 0.000 1.091 177 I CB 1.788 39.832 38.000 0.073 0.000 1.242 177 I HN 0.395 nan 8.210 nan 0.000 0.439 178 D N 7.710 128.157 120.400 0.079 0.000 2.256 178 D HA 0.600 5.240 4.640 0.001 0.000 0.240 178 D C -0.431 175.939 176.300 0.117 0.000 1.062 178 D CA -0.063 54.002 54.000 0.108 0.000 0.832 178 D CB 2.173 43.035 40.800 0.103 0.000 1.135 178 D HN 0.452 nan 8.370 nan 0.000 0.484 179 I N -1.953 118.706 120.570 0.148 0.000 2.892 179 I HA 0.579 4.750 4.170 0.001 0.000 0.306 179 I C -0.759 175.417 176.117 0.098 0.000 1.078 179 I CA -1.039 60.327 61.300 0.109 0.000 1.032 179 I CB 2.731 40.776 38.000 0.076 0.000 1.229 179 I HN -0.064 nan 8.210 nan 0.000 0.435 180 K N 3.740 124.113 120.400 -0.045 0.000 2.292 180 K HA 0.578 4.899 4.320 0.001 0.000 0.257 180 K C -1.836 174.644 176.600 -0.200 0.000 0.940 180 K CA -0.735 55.347 56.287 -0.342 0.000 0.811 180 K CB 2.034 34.255 32.500 -0.466 0.000 1.120 180 K HN 0.670 nan 8.250 nan 0.000 0.428 181 L N 3.556 124.676 121.223 -0.173 0.000 2.287 181 L HA 0.458 4.799 4.340 0.001 0.000 0.287 181 L C -1.191 175.577 176.870 -0.169 0.000 1.022 181 L CA 0.248 55.040 54.840 -0.080 0.000 0.814 181 L CB 1.735 43.852 42.059 0.097 0.000 1.217 181 L HN 0.621 nan 8.230 nan 0.000 0.420 182 T N 4.333 118.808 114.554 -0.132 0.000 2.786 182 T HA 0.473 4.823 4.350 0.001 0.000 0.283 182 T C -0.705 173.957 174.700 -0.062 0.000 0.992 182 T CA -0.292 61.736 62.100 -0.120 0.000 0.954 182 T CB 0.533 69.333 68.868 -0.112 0.000 0.934 182 T HN 0.639 nan 8.240 nan 0.000 0.440 183 C N 3.102 122.374 119.300 -0.047 0.000 2.382 183 C HA 0.747 5.207 4.460 0.001 0.000 0.327 183 C C 0.642 175.621 174.990 -0.019 0.000 1.250 183 C CA -0.731 58.274 59.018 -0.022 0.000 1.707 183 C CB 0.924 28.661 27.740 -0.004 0.000 2.272 183 C HN 0.854 nan 8.230 nan 0.000 0.506 184 T N 2.265 116.812 114.554 -0.013 0.000 2.786 184 T HA 0.629 4.979 4.350 0.001 0.000 0.283 184 T C 0.563 175.261 174.700 -0.004 0.000 0.992 184 T CA -0.089 62.005 62.100 -0.010 0.000 0.954 184 T CB 1.671 70.532 68.868 -0.011 0.000 0.934 184 T HN 0.950 nan 8.240 nan 0.000 0.440 185 G N 1.861 110.659 108.800 -0.004 0.000 3.194 185 G HA2 0.656 4.616 3.960 0.001 0.000 0.160 185 G HA3 0.656 4.616 3.960 0.001 0.000 0.160 185 G C -0.905 173.993 174.900 -0.003 0.000 1.267 185 G CA -0.521 44.579 45.100 -0.001 0.000 0.962 185 G HN 0.617 nan 8.290 nan 0.000 0.612 186 K N -0.213 120.184 120.400 -0.006 0.000 2.565 186 K HA 0.590 4.910 4.320 0.001 0.000 0.249 186 K C -0.367 176.221 176.600 -0.019 0.000 0.958 186 K CA -0.662 55.619 56.287 -0.009 0.000 0.806 186 K CB 1.710 34.207 32.500 -0.005 0.000 1.194 186 K HN 0.633 nan 8.250 nan 0.000 0.434 187 A N 2.554 125.362 122.820 -0.021 0.000 2.466 187 A HA 0.637 4.957 4.320 0.001 0.000 0.238 187 A C -0.394 177.165 177.584 -0.040 0.000 1.074 187 A CA 0.406 52.424 52.037 -0.031 0.000 0.774 187 A CB 0.405 19.389 19.000 -0.027 0.000 1.015 187 A HN 0.898 nan 8.150 nan 0.000 0.498 188 A N 0.439 123.226 122.820 -0.055 0.000 2.586 188 A HA 0.579 4.899 4.320 0.001 0.000 0.290 188 A C -0.742 176.807 177.584 -0.058 0.000 1.086 188 A CA -0.611 51.386 52.037 -0.067 0.000 0.665 188 A CB 0.430 19.359 19.000 -0.118 0.000 1.279 188 A HN 1.044 nan 8.150 nan 0.000 0.423 189 H N 0.212 119.196 119.070 -0.143 0.000 2.652 189 H HA 0.327 4.883 4.556 0.001 0.000 0.349 189 H C 1.484 176.718 175.328 -0.157 0.000 1.099 189 H CA 1.173 57.143 56.048 -0.129 0.000 1.417 189 H CB 1.605 31.294 29.762 -0.121 0.000 1.457 189 H HN 0.820 nan 8.280 nan 0.000 0.568 190 G N 2.710 111.405 108.800 -0.176 0.000 2.559 190 G HA2 -0.149 3.811 3.960 0.001 0.000 0.216 190 G HA3 -0.149 3.811 3.960 0.001 0.000 0.216 190 G C 1.459 176.389 174.900 0.049 0.000 1.126 190 G CA 0.503 45.561 45.100 -0.070 0.000 0.778 190 G HN 0.678 nan 8.290 nan 0.000 0.543 191 A N 0.231 123.213 122.820 0.270 0.000 2.066 191 A HA 0.194 4.514 4.320 0.001 0.000 0.218 191 A C 1.746 179.247 177.584 -0.138 0.000 1.157 191 A CA 0.401 52.499 52.037 0.102 0.000 0.670 191 A CB 0.079 19.103 19.000 0.039 0.000 0.804 191 A HN 0.298 nan 8.150 nan 0.000 0.453 192 R N -0.664 119.598 120.500 -0.397 0.000 2.674 192 R HA 0.172 4.512 4.340 0.001 0.000 0.270 192 R C -2.260 173.369 176.300 -1.117 0.000 1.492 192 R CA -1.226 54.114 56.100 -1.266 0.000 1.624 192 R CB 0.748 30.447 30.300 -1.001 0.000 1.307 192 R HN 0.258 nan 8.270 nan 0.000 0.683 193 P HA -0.149 nan 4.420 nan 0.000 0.222 193 P C 0.276 177.472 177.300 -0.174 0.000 1.147 193 P CA 0.773 63.721 63.100 -0.253 0.000 0.790 193 P CB 0.024 31.700 31.700 -0.040 0.000 0.780 197 V N 1.555 121.468 119.914 -0.002 0.000 2.443 197 V HA 0.406 4.526 4.120 0.001 0.000 0.293 197 V C -0.281 175.815 176.094 0.005 0.000 1.021 197 V CA -1.216 61.090 62.300 0.010 0.000 0.848 197 V CB 1.516 33.347 31.823 0.013 0.000 0.998 197 V HN 0.697 nan 8.190 nan 0.000 0.424 198 N N 3.377 122.083 118.700 0.010 0.000 2.431 198 N HA 0.178 4.918 4.740 0.001 0.000 0.265 198 N C 1.014 176.531 175.510 0.011 0.000 1.184 198 N CA 0.512 53.567 53.050 0.008 0.000 0.943 198 N CB 2.011 40.507 38.487 0.014 0.000 1.080 198 N HN 0.803 nan 8.380 nan 0.000 0.477 199 A N 3.889 126.712 122.820 0.005 0.000 2.014 199 A HA -0.059 4.262 4.320 0.001 0.000 0.218 199 A C 2.064 179.655 177.584 0.013 0.000 1.163 199 A CA 0.884 52.924 52.037 0.006 0.000 0.652 199 A CB -0.192 18.807 19.000 -0.002 0.000 0.808 199 A HN 0.548 nan 8.150 nan 0.000 0.449 200 V N 0.735 120.658 119.914 0.015 0.000 2.343 200 V HA -0.255 3.866 4.120 0.001 0.000 0.247 200 V C 2.126 178.243 176.094 0.038 0.000 1.051 200 V CA 2.280 64.594 62.300 0.024 0.000 1.036 200 V CB -0.845 30.990 31.823 0.021 0.000 0.654 200 V HN 0.479 nan 8.190 nan 0.000 0.451 201 D N 0.297 120.719 120.400 0.036 0.000 2.123 201 D HA -0.144 4.497 4.640 0.001 0.000 0.196 201 D C 2.160 178.488 176.300 0.047 0.000 0.992 201 D CA 1.205 55.231 54.000 0.043 0.000 0.833 201 D CB -0.378 40.444 40.800 0.037 0.000 0.954 201 D HN 0.332 nan 8.370 nan 0.000 0.455 202 L N -0.053 121.193 121.223 0.038 0.000 2.012 202 L HA -0.129 4.212 4.340 0.001 0.000 0.210 202 L C 1.394 178.295 176.870 0.052 0.000 1.073 202 L CA 0.202 55.063 54.840 0.037 0.000 0.748 202 L CB -0.519 41.554 42.059 0.023 0.000 0.891 202 L HN 0.136 nan 8.230 nan 0.000 0.431 206 D N 0.532 120.989 120.400 0.094 0.000 2.144 206 D HA -0.120 4.520 4.640 0.001 0.000 0.200 206 D C 1.547 177.925 176.300 0.130 0.000 0.978 206 D CA 0.951 54.999 54.000 0.079 0.000 0.833 206 D CB -0.052 40.784 40.800 0.059 0.000 0.961 206 D HN 0.123 nan 8.370 nan 0.000 0.470 207 Y N 1.902 122.235 120.300 0.055 0.000 2.181 207 Y HA -0.197 4.354 4.550 0.001 0.000 0.288 207 Y C 2.225 178.156 175.900 0.052 0.000 1.146 207 Y CA 1.454 59.606 58.100 0.087 0.000 1.164 207 Y CB -0.753 37.826 38.460 0.198 0.000 0.982 207 Y HN -0.110 nan 8.280 nan 0.000 0.515 208 T N 1.164 115.711 114.554 -0.012 0.000 2.684 208 T HA -0.209 4.142 4.350 0.001 0.000 0.267 208 T C 2.003 176.670 174.700 -0.055 0.000 1.036 208 T CA 1.964 63.993 62.100 -0.118 0.000 1.148 208 T CB -0.215 68.618 68.868 -0.059 0.000 0.863 208 T HN 0.341 nan 8.240 nan 0.000 0.436 209 R N 0.234 120.732 120.500 -0.003 0.000 2.083 209 R HA -0.055 4.286 4.340 0.001 0.000 0.237 209 R C 2.424 178.734 176.300 0.016 0.000 1.137 209 R CA 1.181 57.282 56.100 0.002 0.000 0.951 209 R CB -0.735 29.569 30.300 0.006 0.000 0.851 209 R HN 0.224 nan 8.270 nan 0.000 0.434 210 L N 1.864 123.104 121.223 0.028 0.000 2.042 210 L HA -0.200 4.141 4.340 0.001 0.000 0.210 210 L C 1.772 178.745 176.870 0.171 0.000 1.076 210 L CA 1.845 56.722 54.840 0.062 0.000 0.749 210 L CB -0.335 41.694 42.059 -0.050 0.000 0.893 210 L HN 0.015 nan 8.230 nan 0.000 0.432 211 K N -1.072 119.375 120.400 0.078 0.000 2.160 211 K HA -0.185 4.135 4.320 0.001 0.000 0.206 211 K C 1.840 178.515 176.600 0.125 0.000 1.047 211 K CA 1.838 58.179 56.287 0.090 0.000 0.930 211 K CB -0.494 31.955 32.500 -0.084 0.000 0.720 211 K HN 0.665 nan 8.250 nan 0.000 0.450 212 T N -0.851 113.737 114.554 0.056 0.000 3.072 212 T HA -0.022 4.328 4.350 0.001 0.000 0.266 212 T C 1.567 176.264 174.700 -0.004 0.000 1.127 212 T CA 0.640 62.750 62.100 0.016 0.000 1.107 212 T CB -0.164 68.699 68.868 -0.010 0.000 0.910 212 T HN 0.108 nan 8.240 nan 0.000 0.513 213 L N -0.988 120.244 121.223 0.015 0.000 2.591 213 L HA 0.372 4.713 4.340 0.001 0.000 0.228 213 L C 0.241 176.816 176.870 -0.492 0.000 1.133 213 L CA 0.196 54.924 54.840 -0.187 0.000 0.880 213 L CB -0.096 41.829 42.059 -0.224 0.000 1.033 213 L HN 0.207 nan 8.230 nan 0.000 0.450 214 F N -0.703 119.229 119.950 -0.030 0.000 2.679 214 F HA 0.373 4.900 4.527 0.001 0.000 0.354 214 F C 1.121 176.887 175.800 -0.056 0.000 1.423 214 F CA -0.329 57.659 58.000 -0.020 0.000 1.141 214 F CB 0.402 39.413 39.000 0.019 0.000 1.168 214 F HN -0.122 nan 8.300 nan 0.000 0.530 215 A N -0.900 121.910 122.820 -0.017 0.000 2.267 215 A HA 0.087 4.408 4.320 0.001 0.000 0.213 215 A C 0.927 178.434 177.584 -0.128 0.000 1.192 215 A CA -0.072 51.934 52.037 -0.052 0.000 0.851 215 A CB -0.133 18.837 19.000 -0.050 0.000 0.881 215 A HN 0.402 nan 8.150 nan 0.000 0.494 216 E N 0.939 121.030 120.200 -0.183 0.000 2.384 216 E HA 0.221 4.571 4.350 0.001 0.000 0.266 216 E C -0.605 175.678 176.600 -0.529 0.000 1.012 216 E CA 0.195 56.445 56.400 -0.249 0.000 0.901 216 E CB 0.329 29.924 29.700 -0.175 0.000 0.967 216 E HN 0.486 nan 8.360 nan 0.000 0.435 217 E N 2.414 122.403 120.200 -0.351 0.000 2.340 217 E HA 0.326 4.676 4.350 0.001 0.000 0.273 217 E C -1.287 175.271 176.600 -0.070 0.000 0.891 217 E CA -0.938 55.268 56.400 -0.323 0.000 0.757 217 E CB 1.645 31.242 29.700 -0.171 0.000 1.231 217 E HN 0.640 nan 8.360 nan 0.000 0.439 218 N N -0.363 118.369 118.700 0.053 0.000 3.116 218 N HA 0.102 4.842 4.740 0.001 0.000 0.244 218 N C -0.313 175.196 175.510 -0.001 0.000 1.485 218 N CA -0.591 52.499 53.050 0.068 0.000 0.884 218 N CB 0.482 39.059 38.487 0.148 0.000 1.415 218 N HN 0.210 nan 8.380 nan 0.000 0.524 219 E N -0.656 119.563 120.200 0.031 0.000 2.150 219 E HA -0.038 4.312 4.350 0.001 0.000 0.193 219 E C 0.089 176.745 176.600 0.093 0.000 0.985 219 E CA 1.170 57.588 56.400 0.030 0.000 0.814 219 E CB -0.075 29.654 29.700 0.048 0.000 0.752 219 E HN 0.555 nan 8.360 nan 0.000 0.466 220 D N -0.621 119.870 120.400 0.152 0.000 2.355 220 D HA -0.010 4.631 4.640 0.001 0.000 0.218 220 D C -0.341 176.199 176.300 0.400 0.000 1.004 220 D CA 0.330 54.483 54.000 0.256 0.000 0.880 220 D CB -0.069 40.876 40.800 0.241 0.000 0.911 220 D HN 0.243 nan 8.370 nan 0.000 0.528 221 H N -2.162 117.026 119.070 0.196 0.000 2.776 221 H HA -0.194 4.363 4.556 0.001 0.000 0.300 221 H C -0.130 175.126 175.328 -0.119 0.000 1.161 221 H CA 0.625 56.640 56.048 -0.055 0.000 1.147 221 H CB -1.617 28.088 29.762 -0.095 0.000 1.366 221 H HN 0.381 nan 8.280 nan 0.000 0.397 222 W N 2.655 123.969 121.300 0.023 0.000 1.864 222 W HA 0.256 4.917 4.660 0.001 0.000 0.425 222 W C -0.122 176.457 176.519 0.100 0.000 0.791 222 W CA 0.301 57.684 57.345 0.063 0.000 1.650 222 W CB -0.438 29.077 29.460 0.092 0.000 1.791 222 W HN 0.535 nan 8.180 nan 0.000 0.266 223 H N 0.294 119.302 119.070 -0.102 0.000 2.967 223 H HA 0.393 4.949 4.556 0.001 0.000 0.318 223 H C -0.680 174.607 175.328 -0.069 0.000 1.375 223 H CA -1.383 54.625 56.048 -0.066 0.000 1.132 223 H CB 0.377 30.162 29.762 0.038 0.000 1.848 223 H HN 0.211 nan 8.280 nan 0.000 0.524 224 R N 0.538 121.158 120.500 0.201 0.000 2.679 224 R HA 0.487 4.828 4.340 0.001 0.000 0.268 224 R C -0.711 175.882 176.300 0.488 0.000 1.044 224 R CA 0.320 56.566 56.100 0.243 0.000 1.105 224 R CB 0.246 30.657 30.300 0.184 0.000 0.989 224 R HN 0.895 nan 8.270 nan 0.000 0.447 225 T N -1.894 112.889 114.554 0.382 0.000 2.883 225 T HA 0.552 4.902 4.350 0.001 0.000 0.296 225 T C -0.916 173.684 174.700 -0.166 0.000 1.117 225 T CA -0.928 61.312 62.100 0.234 0.000 1.006 225 T CB 1.975 70.906 68.868 0.105 0.000 1.191 225 T HN 0.535 nan 8.240 nan 0.000 0.508 226 V N 1.105 120.785 119.914 -0.392 0.000 2.760 226 V HA 0.799 4.919 4.120 0.001 0.000 0.309 226 V C -1.800 174.224 176.094 -0.116 0.000 1.077 226 V CA -0.748 61.240 62.300 -0.520 0.000 0.910 226 V CB 2.031 33.184 31.823 -1.117 0.000 1.008 226 V HN 1.177 nan 8.190 nan 0.000 0.424 227 N N 4.701 123.400 118.700 -0.000 0.000 2.448 227 N HA 0.442 5.182 4.740 0.001 0.000 0.279 227 N C -1.292 174.247 175.510 0.048 0.000 1.025 227 N CA -0.543 52.536 53.050 0.048 0.000 0.898 227 N CB 1.742 40.234 38.487 0.010 0.000 1.303 227 N HN 0.699 nan 8.380 nan 0.000 0.495 228 L N 4.300 125.500 121.223 -0.039 0.000 2.433 228 L HA 0.500 4.841 4.340 0.001 0.000 0.284 228 L C 1.147 177.841 176.870 -0.293 0.000 1.120 228 L CA 0.440 55.002 54.840 -0.463 0.000 0.879 228 L CB 0.046 41.645 42.059 -0.767 0.000 1.232 228 L HN 0.805 nan 8.230 nan 0.000 0.454 229 G N 5.126 113.781 108.800 -0.242 0.000 2.492 229 G HA2 0.034 3.994 3.960 0.001 0.000 0.214 229 G HA3 0.034 3.994 3.960 0.001 0.000 0.214 229 G C 0.606 175.429 174.900 -0.127 0.000 1.147 229 G CA -0.089 44.934 45.100 -0.128 0.000 0.809 229 G HN 0.527 nan 8.290 nan 0.000 0.533 230 R N -0.896 119.531 120.500 -0.121 0.000 2.604 230 R HA 0.641 4.981 4.340 0.001 0.000 0.270 230 R C -2.254 174.087 176.300 0.068 0.000 1.052 230 R CA -0.725 55.343 56.100 -0.053 0.000 0.902 230 R CB 1.760 31.977 30.300 -0.139 0.000 1.233 230 R HN 0.098 nan 8.270 nan 0.000 0.455 231 I N 2.606 123.205 120.570 0.048 0.000 2.686 231 I HA 0.560 4.731 4.170 0.001 0.000 0.295 231 I C -1.591 174.601 176.117 0.125 0.000 1.114 231 I CA -0.849 60.499 61.300 0.080 0.000 1.038 231 I CB 1.896 39.863 38.000 -0.055 0.000 1.238 231 I HN 0.737 nan 8.210 nan 0.000 0.420 232 R N 5.957 126.568 120.500 0.184 0.000 2.522 232 R HA 0.856 5.196 4.340 0.001 0.000 0.283 232 R C -2.248 174.105 176.300 0.089 0.000 1.074 232 R CA -0.430 55.757 56.100 0.145 0.000 0.925 232 R CB 2.004 32.447 30.300 0.238 0.000 1.205 232 R HN 0.734 nan 8.270 nan 0.000 0.436 233 A N 2.563 125.412 122.820 0.048 0.000 2.540 233 A HA 0.750 5.070 4.320 0.001 0.000 0.297 233 A C -0.412 177.181 177.584 0.015 0.000 1.056 233 A CA -0.211 51.842 52.037 0.027 0.000 0.700 233 A CB 1.507 20.516 19.000 0.014 0.000 1.280 233 A HN 1.438 nan 8.150 nan 0.000 0.398 234 G N -0.358 108.446 108.800 0.008 0.000 2.712 234 G HA2 0.500 4.461 3.960 0.001 0.000 0.686 234 G HA3 0.500 4.461 3.960 0.001 0.000 0.686 234 G C -0.051 174.846 174.900 -0.004 0.000 1.321 234 G CA 0.798 45.896 45.100 -0.004 0.000 0.813 234 G HN 2.086 nan 8.290 nan 0.000 0.599 235 E N -0.313 119.879 120.200 -0.013 0.000 2.756 235 E HA 0.614 4.964 4.350 0.001 0.000 0.192 235 E C 1.344 177.930 176.600 -0.023 0.000 1.022 235 E CA 1.288 57.679 56.400 -0.015 0.000 1.224 235 E CB -0.033 29.659 29.700 -0.013 0.000 1.252 235 E HN 1.574 nan 8.360 nan 0.000 0.494 236 S N 1.753 117.433 115.700 -0.034 0.000 2.474 236 S HA 0.311 4.782 4.470 0.001 0.000 0.276 236 S C 1.074 175.640 174.600 -0.056 0.000 1.227 236 S CA 0.116 58.287 58.200 -0.048 0.000 1.050 236 S CB 1.292 64.453 63.200 -0.066 0.000 0.939 236 S HN 0.501 nan 8.310 nan 0.000 0.490 237 T N 2.781 117.307 114.554 -0.047 0.000 2.760 237 T HA -0.175 4.175 4.350 0.001 0.000 0.269 237 T C 1.631 176.290 174.700 -0.068 0.000 1.047 237 T CA 1.771 63.844 62.100 -0.045 0.000 1.139 237 T CB -0.368 68.481 68.868 -0.031 0.000 0.855 237 T HN 0.786 nan 8.240 nan 0.000 0.471 238 N N 0.798 119.435 118.700 -0.105 0.000 2.276 238 N HA 0.063 4.803 4.740 0.001 0.000 0.212 238 N C -0.189 175.155 175.510 -0.278 0.000 1.127 238 N CA -0.112 52.833 53.050 -0.175 0.000 0.834 238 N CB 0.212 38.583 38.487 -0.194 0.000 1.014 238 N HN 0.279 nan 8.380 nan 0.000 0.491 239 K N 0.041 120.330 120.400 -0.185 0.000 2.259 239 K HA 0.388 4.708 4.320 0.001 0.000 0.249 239 K C -0.713 175.824 176.600 -0.105 0.000 0.942 239 K CA -0.962 55.223 56.287 -0.171 0.000 0.816 239 K CB 2.971 35.395 32.500 -0.126 0.000 1.155 239 K HN -0.194 nan 8.250 nan 0.000 0.428 240 V N 4.534 124.393 119.914 -0.092 0.000 2.450 240 V HA 0.051 4.172 4.120 0.001 0.000 0.281 240 V C -2.033 174.034 176.094 -0.044 0.000 1.019 240 V CA -1.243 61.022 62.300 -0.058 0.000 1.062 240 V CB -0.113 31.676 31.823 -0.057 0.000 0.979 240 V HN 0.631 nan 8.190 nan 0.000 0.477 241 P HA 0.156 nan 4.420 nan 0.000 0.271 241 P C -0.089 177.202 177.300 -0.016 0.000 1.220 241 P CA -0.176 62.911 63.100 -0.022 0.000 0.768 241 P CB 0.679 32.371 31.700 -0.013 0.000 0.848 242 D N 1.500 121.890 120.400 -0.016 0.000 2.349 242 D HA 0.057 4.697 4.640 0.001 0.000 0.214 242 D C -0.107 176.187 176.300 -0.010 0.000 1.063 242 D CA -0.025 53.968 54.000 -0.012 0.000 0.847 242 D CB 0.028 40.820 40.800 -0.013 0.000 0.933 242 D HN 0.069 nan 8.370 nan 0.000 0.513 243 V N 0.248 120.157 119.914 -0.009 0.000 2.733 243 V HA 0.754 4.874 4.120 0.001 0.000 0.306 243 V C -0.804 175.284 176.094 -0.010 0.000 1.084 243 V CA -0.997 61.296 62.300 -0.011 0.000 0.905 243 V CB 1.703 33.521 31.823 -0.008 0.000 1.010 243 V HN 0.343 nan 8.190 nan 0.000 0.424 244 A N 3.978 126.786 122.820 -0.021 0.000 2.422 244 A HA 0.916 5.237 4.320 0.001 0.000 0.302 244 A C -0.876 176.664 177.584 -0.072 0.000 1.041 244 A CA -0.606 51.417 52.037 -0.023 0.000 0.708 244 A CB 1.548 20.542 19.000 -0.009 0.000 1.257 244 A HN 0.808 nan 8.150 nan 0.000 0.414 245 E N 0.577 120.714 120.200 -0.104 0.000 2.248 245 E HA 0.594 4.945 4.350 0.001 0.000 0.267 245 E C -0.218 176.176 176.600 -0.343 0.000 0.877 245 E CA -0.731 55.474 56.400 -0.325 0.000 0.759 245 E CB 2.476 31.892 29.700 -0.475 0.000 1.182 245 E HN 0.834 nan 8.360 nan 0.000 0.418 246 G N 2.123 110.634 108.800 -0.482 0.000 2.591 246 G HA2 0.473 4.433 3.960 0.001 0.000 0.306 246 G HA3 0.473 4.433 3.960 0.001 0.000 0.306 246 G C -1.422 173.127 174.900 -0.586 0.000 1.334 246 G CA -0.557 44.288 45.100 -0.425 0.000 0.981 246 G HN 0.341 nan 8.290 nan 0.000 0.491 247 W N 1.678 122.720 121.300 -0.430 0.000 2.532 247 W HA 0.544 5.204 4.660 0.001 0.000 0.321 247 W C -1.453 174.802 176.519 -0.439 0.000 1.037 247 W CA -0.710 56.483 57.345 -0.254 0.000 1.220 247 W CB 2.096 31.464 29.460 -0.153 0.000 1.361 247 W HN 0.253 nan 8.180 nan 0.000 0.468 248 F N 1.891 121.884 119.950 0.071 0.000 2.520 248 F HA 0.245 4.773 4.527 0.001 0.000 0.322 248 F C 0.454 176.260 175.800 0.010 0.000 1.103 248 F CA -0.950 57.047 58.000 -0.006 0.000 0.926 248 F CB 1.407 40.366 39.000 -0.068 0.000 1.154 248 F HN 0.219 nan 8.300 nan 0.000 0.453 249 N N 4.398 123.190 118.700 0.154 0.000 2.469 249 N HA 0.465 5.206 4.740 0.001 0.000 0.253 249 N C -1.350 174.189 175.510 0.049 0.000 0.970 249 N CA -0.162 52.941 53.050 0.088 0.000 0.940 249 N CB 0.728 39.246 38.487 0.051 0.000 1.128 249 N HN 0.598 nan 8.380 nan 0.000 0.503 250 I N 3.336 123.935 120.570 0.049 0.000 2.377 250 I HA 0.376 4.546 4.170 0.001 0.000 0.293 250 I C 0.140 176.294 176.117 0.062 0.000 0.987 250 I CA -0.817 60.501 61.300 0.031 0.000 1.185 250 I CB 1.335 39.392 38.000 0.095 0.000 1.341 250 I HN 0.285 nan 8.210 nan 0.000 0.455 251 R N 5.421 125.960 120.500 0.066 0.000 2.589 251 R HA 0.700 5.040 4.340 0.001 0.000 0.293 251 R C -1.001 175.330 176.300 0.051 0.000 0.963 251 R CA -0.817 55.307 56.100 0.040 0.000 0.905 251 R CB 2.172 32.474 30.300 0.003 0.000 1.144 251 R HN 0.484 nan 8.270 nan 0.000 0.459 252 V N -1.726 118.185 119.914 -0.006 0.000 2.735 252 V HA 0.638 4.758 4.120 0.001 0.000 0.310 252 V C 0.574 176.585 176.094 -0.139 0.000 1.061 252 V CA -0.914 61.369 62.300 -0.029 0.000 0.913 252 V CB 1.652 33.483 31.823 0.012 0.000 1.005 252 V HN 0.903 nan 8.190 nan 0.000 0.428 253 T N -0.037 114.405 114.554 -0.187 0.000 2.810 253 T HA 0.309 4.660 4.350 0.001 0.000 0.277 253 T C 1.080 175.728 174.700 -0.087 0.000 0.973 253 T CA 0.344 62.303 62.100 -0.234 0.000 0.949 253 T CB 1.056 69.772 68.868 -0.253 0.000 1.075 253 T HN 1.003 nan 8.240 nan 0.000 0.537 254 E N 0.410 120.552 120.200 -0.096 0.000 2.267 254 E HA -0.251 4.100 4.350 0.001 0.000 0.197 254 E C 1.341 177.814 176.600 -0.212 0.000 0.998 254 E CA 1.447 57.744 56.400 -0.171 0.000 0.830 254 E CB -0.577 28.996 29.700 -0.213 0.000 0.751 254 E HN 0.810 nan 8.360 nan 0.000 0.491 255 H N 1.013 120.120 119.070 0.062 0.000 2.512 255 H HA 0.133 4.690 4.556 0.001 0.000 0.279 255 H C -0.061 175.273 175.328 0.010 0.000 0.999 255 H CA 0.576 56.648 56.048 0.040 0.000 1.283 255 H CB 0.248 30.042 29.762 0.054 0.000 1.421 255 H HN 0.208 nan 8.280 nan 0.000 0.554 256 D N 2.210 122.658 120.400 0.081 0.000 2.428 256 D HA 0.051 4.692 4.640 0.001 0.000 0.221 256 D C -0.311 175.997 176.300 0.013 0.000 1.123 256 D CA -0.193 53.825 54.000 0.031 0.000 0.869 256 D CB 1.149 41.954 40.800 0.008 0.000 1.032 256 D HN 0.230 nan 8.370 nan 0.000 0.506 257 D N 2.937 123.344 120.400 0.012 0.000 2.417 257 D HA 0.011 4.651 4.640 0.001 0.000 0.250 257 D C -1.123 175.179 176.300 0.005 0.000 1.166 257 D CA -1.267 52.738 54.000 0.008 0.000 0.881 257 D CB 1.340 42.145 40.800 0.007 0.000 1.164 257 D HN 0.064 nan 8.370 nan 0.000 0.467 258 P HA -0.047 nan 4.420 nan 0.000 0.217 258 P C 1.328 178.635 177.300 0.012 0.000 1.151 258 P CA 0.862 63.971 63.100 0.016 0.000 0.828 258 P CB 0.083 31.794 31.700 0.019 0.000 0.788 259 G N 0.605 109.410 108.800 0.008 0.000 2.402 259 G HA2 -0.184 3.777 3.960 0.001 0.000 0.216 259 G HA3 -0.184 3.777 3.960 0.001 0.000 0.216 259 G C 1.819 176.719 174.900 -0.000 0.000 1.162 259 G CA 1.028 46.131 45.100 0.006 0.000 0.777 259 G HN 0.343 nan 8.290 nan 0.000 0.539 260 A N 0.363 123.181 122.820 -0.004 0.000 1.902 260 A HA 0.050 4.370 4.320 0.001 0.000 0.217 260 A C 2.350 179.921 177.584 -0.022 0.000 1.181 260 A CA 1.704 53.733 52.037 -0.013 0.000 0.623 260 A CB -0.431 18.560 19.000 -0.015 0.000 0.818 260 A HN 0.423 nan 8.150 nan 0.000 0.443 261 L N -0.121 121.089 121.223 -0.021 0.000 2.056 261 L HA -0.054 4.286 4.340 0.001 0.000 0.207 261 L C 2.227 179.091 176.870 -0.010 0.000 1.078 261 L CA 1.613 56.433 54.840 -0.033 0.000 0.749 261 L CB -0.472 41.569 42.059 -0.029 0.000 0.901 261 L HN 0.427 nan 8.230 nan 0.000 0.433 262 I N -0.216 120.357 120.570 0.006 0.000 2.163 262 I HA -0.329 3.842 4.170 0.001 0.000 0.243 262 I C 2.073 178.188 176.117 -0.004 0.000 1.085 262 I CA 1.535 62.840 61.300 0.010 0.000 1.347 262 I CB -0.568 37.440 38.000 0.014 0.000 1.044 262 I HN 0.292 nan 8.210 nan 0.000 0.408 263 D N 0.731 121.127 120.400 -0.008 0.000 2.123 263 D HA -0.229 4.411 4.640 0.001 0.000 0.196 263 D C 2.087 178.376 176.300 -0.019 0.000 0.992 263 D CA 1.304 55.297 54.000 -0.012 0.000 0.833 263 D CB -0.254 40.539 40.800 -0.011 0.000 0.954 263 D HN 0.287 nan 8.370 nan 0.000 0.455 264 K N 0.319 120.703 120.400 -0.026 0.000 2.057 264 K HA -0.072 4.249 4.320 0.001 0.000 0.206 264 K C 2.292 178.872 176.600 -0.033 0.000 1.050 264 K CA 0.591 56.856 56.287 -0.036 0.000 0.935 264 K CB -0.108 32.357 32.500 -0.058 0.000 0.715 264 K HN 0.069 nan 8.250 nan 0.000 0.439 265 I N 0.898 121.453 120.570 -0.024 0.000 2.127 265 I HA -0.338 3.832 4.170 0.001 0.000 0.241 265 I C 2.489 178.590 176.117 -0.028 0.000 1.075 265 I CA 1.427 62.716 61.300 -0.018 0.000 1.334 265 I CB -0.259 37.739 38.000 -0.002 0.000 1.040 265 I HN 0.186 nan 8.210 nan 0.000 0.405 266 R N 0.573 121.059 120.500 -0.024 0.000 2.091 266 R HA -0.227 4.113 4.340 0.001 0.000 0.238 266 R C 2.334 178.622 176.300 -0.021 0.000 1.136 266 R CA 1.468 57.554 56.100 -0.023 0.000 0.959 266 R CB -0.388 29.901 30.300 -0.017 0.000 0.856 266 R HN 0.357 nan 8.270 nan 0.000 0.437 267 K N 0.125 120.513 120.400 -0.020 0.000 2.097 267 K HA -0.091 4.229 4.320 0.001 0.000 0.205 267 K C 1.614 178.203 176.600 -0.019 0.000 1.050 267 K CA 1.610 57.886 56.287 -0.018 0.000 0.938 267 K CB 0.151 32.640 32.500 -0.019 0.000 0.718 267 K HN 0.066 nan 8.250 nan 0.000 0.442 268 T N 0.784 115.325 114.554 -0.021 0.000 2.937 268 T HA -0.012 4.338 4.350 0.001 0.000 0.260 268 T C 0.648 175.338 174.700 -0.016 0.000 1.051 268 T CA 0.751 62.840 62.100 -0.020 0.000 1.141 268 T CB 0.047 68.902 68.868 -0.022 0.000 0.879 268 T HN 0.195 nan 8.240 nan 0.000 0.459 269 V N -0.118 119.783 119.914 -0.022 0.000 2.743 269 V HA 0.515 4.635 4.120 0.001 0.000 0.301 269 V C 0.869 176.955 176.094 -0.014 0.000 1.057 269 V CA -0.500 61.788 62.300 -0.020 0.000 1.006 269 V CB 1.729 33.529 31.823 -0.038 0.000 1.024 269 V HN 0.081 nan 8.190 nan 0.000 0.473 270 S N 2.360 118.056 115.700 -0.007 0.000 2.478 270 S HA 0.252 4.722 4.470 0.001 0.000 0.222 270 S C 1.151 175.746 174.600 -0.009 0.000 1.008 270 S CA 0.589 58.786 58.200 -0.005 0.000 0.928 270 S CB -0.056 63.145 63.200 0.001 0.000 0.781 270 S HN 1.248 nan 8.310 nan 0.000 0.518 271 G N 1.036 109.829 108.800 -0.011 0.000 2.588 271 G HA2 0.414 4.375 3.960 0.001 0.000 0.278 271 G HA3 0.414 4.375 3.960 0.001 0.000 0.278 271 G C -0.571 174.313 174.900 -0.027 0.000 1.307 271 G CA -0.333 44.756 45.100 -0.018 0.000 1.016 271 G HN 0.204 nan 8.290 nan 0.000 0.503 272 T N -0.124 114.409 114.554 -0.034 0.000 2.799 272 T HA 0.449 4.800 4.350 0.001 0.000 0.286 272 T C -0.212 174.459 174.700 -0.047 0.000 0.973 272 T CA -0.189 61.890 62.100 -0.036 0.000 1.035 272 T CB 1.543 70.391 68.868 -0.034 0.000 0.932 272 T HN 0.251 nan 8.240 nan 0.000 0.469 273 V N 3.202 123.092 119.914 -0.040 0.000 2.384 273 V HA 0.580 4.700 4.120 0.001 0.000 0.287 273 V C 0.163 176.240 176.094 -0.030 0.000 1.020 273 V CA -0.710 61.565 62.300 -0.042 0.000 0.850 273 V CB 1.691 33.491 31.823 -0.038 0.000 0.987 273 V HN 0.922 nan 8.190 nan 0.000 0.436 274 S N 5.973 121.652 115.700 -0.034 0.000 2.472 274 S HA 0.632 5.102 4.470 0.001 0.000 0.303 274 S C -0.590 174.015 174.600 0.007 0.000 1.099 274 S CA -0.740 57.452 58.200 -0.014 0.000 1.077 274 S CB 0.836 64.023 63.200 -0.020 0.000 1.031 274 S HN 0.454 nan 8.310 nan 0.000 0.487 275 I N 6.388 126.971 120.570 0.021 0.000 2.337 275 I HA 0.163 4.334 4.170 0.001 0.000 0.291 275 I C 1.342 177.489 176.117 0.050 0.000 1.046 275 I CA -0.052 61.270 61.300 0.037 0.000 1.324 275 I CB 0.635 38.654 38.000 0.031 0.000 1.409 275 I HN 0.538 nan 8.210 nan 0.000 0.494 276 V N 7.171 127.129 119.914 0.074 0.000 2.346 276 V HA -0.045 4.075 4.120 0.001 0.000 0.244 276 V C 0.928 177.060 176.094 0.063 0.000 1.037 276 V CA 1.382 63.734 62.300 0.088 0.000 1.029 276 V CB -0.436 31.469 31.823 0.138 0.000 0.663 276 V HN 0.938 nan 8.190 nan 0.000 0.454 277 R N -0.518 120.017 120.500 0.058 0.000 2.712 277 R HA 0.558 4.898 4.340 0.001 0.000 0.272 277 R C -1.134 175.188 176.300 0.038 0.000 1.032 277 R CA -0.262 55.863 56.100 0.042 0.000 0.874 277 R CB 1.557 31.877 30.300 0.035 0.000 1.256 277 R HN 0.117 nan 8.270 nan 0.000 0.468 278 T N -1.303 113.267 114.554 0.026 0.000 2.900 278 T HA 0.704 5.055 4.350 0.001 0.000 0.295 278 T C -0.845 173.855 174.700 -0.001 0.000 1.044 278 T CA -0.791 61.320 62.100 0.019 0.000 0.995 278 T CB 1.943 70.823 68.868 0.020 0.000 1.072 278 T HN 0.370 nan 8.240 nan 0.000 0.473 279 V N 3.571 123.479 119.914 -0.009 0.000 2.525 279 V HA 0.557 4.677 4.120 0.001 0.000 0.299 279 V C -2.359 173.718 176.094 -0.028 0.000 1.034 279 V CA -1.986 60.288 62.300 -0.043 0.000 0.863 279 V CB 1.870 33.663 31.823 -0.050 0.000 0.999 279 V HN 0.883 nan 8.190 nan 0.000 0.423 280 P HA 0.208 nan 4.420 nan 0.000 0.274 280 P C -0.112 177.201 177.300 0.023 0.000 1.231 280 P CA -0.062 63.034 63.100 -0.006 0.000 0.790 280 P CB 1.030 32.725 31.700 -0.008 0.000 0.951 281 V N 2.877 122.814 119.914 0.038 0.000 2.720 281 V HA -0.121 4.000 4.120 0.001 0.000 0.307 281 V C 0.627 176.799 176.094 0.130 0.000 1.071 281 V CA 0.621 62.965 62.300 0.074 0.000 1.199 281 V CB -1.025 30.822 31.823 0.040 0.000 0.900 281 V HN 0.448 nan 8.190 nan 0.000 0.494 282 F N 6.800 126.758 119.950 0.014 0.000 2.405 282 F HA 0.644 5.171 4.527 0.001 0.000 0.355 282 F C -0.487 175.331 175.800 0.029 0.000 1.121 282 F CA -1.113 56.892 58.000 0.009 0.000 1.112 282 F CB 0.686 39.690 39.000 0.006 0.000 1.126 282 F HN 0.273 nan 8.300 nan 0.000 0.481 283 L N 6.892 127.753 121.223 -0.603 0.000 2.372 283 L HA 0.600 4.940 4.340 0.001 0.000 0.274 283 L C -0.067 176.357 176.870 -0.744 0.000 0.988 283 L CA -1.119 53.342 54.840 -0.631 0.000 0.833 283 L CB 1.529 43.434 42.059 -0.257 0.000 1.236 283 L HN 0.818 nan 8.230 nan 0.000 0.410 284 A N 2.698 125.001 122.820 -0.861 0.000 2.477 284 A HA 0.636 4.957 4.320 0.001 0.000 0.246 284 A C 0.579 178.082 177.584 -0.135 0.000 1.078 284 A CA -0.065 51.742 52.037 -0.384 0.000 0.770 284 A CB 0.523 19.427 19.000 -0.160 0.000 1.011 284 A HN 0.795 nan 8.150 nan 0.000 0.494 285 A N 3.023 125.841 122.820 -0.003 0.000 2.477 285 A HA 0.419 4.739 4.320 0.001 0.000 0.246 285 A C 0.018 177.630 177.584 0.046 0.000 1.078 285 A CA -0.439 51.614 52.037 0.028 0.000 0.770 285 A CB -0.107 18.937 19.000 0.074 0.000 1.011 285 A HN 0.832 nan 8.150 nan 0.000 0.494 286 D N 0.971 121.382 120.400 0.019 0.000 2.472 286 D HA 0.346 4.986 4.640 0.001 0.000 0.237 286 D C 0.088 176.412 176.300 0.040 0.000 1.141 286 D CA 1.282 55.291 54.000 0.015 0.000 0.875 286 D CB 0.756 41.551 40.800 -0.007 0.000 1.192 286 D HN 0.465 nan 8.370 nan 0.000 0.450 287 S N 1.339 117.056 115.700 0.029 0.000 2.543 287 S HA 0.367 4.837 4.470 0.001 0.000 0.273 287 S C -2.324 172.220 174.600 -0.092 0.000 1.152 287 S CA -1.181 57.030 58.200 0.018 0.000 0.910 287 S CB 1.742 65.041 63.200 0.164 0.000 1.105 287 S HN 0.048 nan 8.310 nan 0.000 0.465 288 P HA -0.048 nan 4.420 nan 0.000 0.222 288 P C 0.757 177.833 177.300 -0.372 0.000 1.147 288 P CA 1.048 63.974 63.100 -0.291 0.000 0.790 288 P CB -0.134 31.344 31.700 -0.370 0.000 0.780 289 Y N 0.529 120.627 120.300 -0.338 0.000 2.200 289 Y HA -0.128 4.423 4.550 0.001 0.000 0.290 289 Y C 2.662 178.218 175.900 -0.574 0.000 1.137 289 Y CA 1.660 59.379 58.100 -0.634 0.000 1.163 289 Y CB -1.800 35.877 38.460 -1.305 0.000 0.988 289 Y HN -0.043 nan 8.280 nan 0.000 0.518 290 T N -0.223 114.203 114.554 -0.213 0.000 2.746 290 T HA -0.148 4.203 4.350 0.001 0.000 0.267 290 T C 1.679 176.333 174.700 -0.077 0.000 1.039 290 T CA 1.514 63.608 62.100 -0.011 0.000 1.142 290 T CB -0.157 68.771 68.868 0.100 0.000 0.866 290 T HN 0.253 nan 8.240 nan 0.000 0.444 291 E N 1.054 121.196 120.200 -0.097 0.000 2.077 291 E HA -0.103 4.247 4.350 0.001 0.000 0.193 291 E C 2.362 178.901 176.600 -0.101 0.000 0.989 291 E CA 0.970 57.313 56.400 -0.094 0.000 0.800 291 E CB -0.285 29.356 29.700 -0.097 0.000 0.746 291 E HN 0.211 nan 8.360 nan 0.000 0.452 292 R N 1.033 121.461 120.500 -0.120 0.000 2.075 292 R HA -0.080 4.261 4.340 0.001 0.000 0.232 292 R C 2.287 178.536 176.300 -0.086 0.000 1.126 292 R CA 0.744 56.786 56.100 -0.097 0.000 0.963 292 R CB -0.914 29.328 30.300 -0.098 0.000 0.858 292 R HN 0.199 nan 8.270 nan 0.000 0.435 293 L N 0.293 121.452 121.223 -0.106 0.000 2.042 293 L HA -0.087 4.254 4.340 0.001 0.000 0.210 293 L C 1.935 178.687 176.870 -0.196 0.000 1.076 293 L CA 1.723 56.478 54.840 -0.142 0.000 0.749 293 L CB -0.523 41.448 42.059 -0.146 0.000 0.893 293 L HN 0.278 nan 8.230 nan 0.000 0.432 294 L N -0.759 120.362 121.223 -0.170 0.000 2.012 294 L HA -0.226 4.114 4.340 0.001 0.000 0.210 294 L C 2.695 179.514 176.870 -0.085 0.000 1.073 294 L CA 1.353 56.106 54.840 -0.144 0.000 0.748 294 L CB -1.100 40.894 42.059 -0.109 0.000 0.891 294 L HN 0.389 nan 8.230 nan 0.000 0.431 295 A N 0.124 122.903 122.820 -0.068 0.000 1.877 295 A HA -0.173 4.148 4.320 0.001 0.000 0.216 295 A C 2.252 179.823 177.584 -0.023 0.000 1.186 295 A CA 1.554 53.566 52.037 -0.041 0.000 0.620 295 A CB -0.723 18.252 19.000 -0.043 0.000 0.822 295 A HN 0.370 nan 8.150 nan 0.000 0.443 296 L N 0.110 121.317 121.223 -0.026 0.000 2.156 296 L HA -0.124 4.217 4.340 0.001 0.000 0.208 296 L C 2.808 179.700 176.870 0.036 0.000 1.095 296 L CA 1.549 56.393 54.840 0.007 0.000 0.770 296 L CB -0.244 41.821 42.059 0.011 0.000 0.914 296 L HN 0.616 nan 8.230 nan 0.000 0.439 297 S N -1.501 114.207 115.700 0.013 0.000 2.492 297 S HA 0.151 4.621 4.470 0.001 0.000 0.218 297 S C 1.632 176.288 174.600 0.093 0.000 1.016 297 S CA 0.408 58.664 58.200 0.093 0.000 0.916 297 S CB 0.627 63.844 63.200 0.028 0.000 0.791 297 S HN 0.457 nan 8.310 nan 0.000 0.513 298 G N 1.368 110.190 108.800 0.036 0.000 2.168 298 G HA2 -0.155 3.806 3.960 0.001 0.000 0.263 298 G HA3 -0.155 3.806 3.960 0.001 0.000 0.263 298 G C 0.334 175.257 174.900 0.038 0.000 0.977 298 G CA 0.182 45.303 45.100 0.035 0.000 0.659 298 G HN 1.248 nan 8.290 nan 0.000 0.533 299 A N -0.182 122.655 122.820 0.028 0.000 2.346 299 A HA 0.793 5.114 4.320 0.001 0.000 0.252 299 A C 0.893 178.464 177.584 -0.022 0.000 1.089 299 A CA 1.109 53.162 52.037 0.027 0.000 0.797 299 A CB 0.401 19.402 19.000 0.001 0.000 1.047 299 A HN 1.727 nan 8.150 nan 0.000 0.494 300 T N -1.481 113.068 114.554 -0.007 0.000 2.940 300 T HA 0.715 5.065 4.350 0.001 0.000 0.288 300 T C -0.004 174.674 174.700 -0.037 0.000 1.033 300 T CA -0.108 61.976 62.100 -0.027 0.000 1.033 300 T CB 1.452 70.311 68.868 -0.015 0.000 1.079 300 T HN 1.507 nan 8.240 nan 0.000 0.496 301 A N 0.665 123.454 122.820 -0.051 0.000 2.440 301 A HA 0.715 5.035 4.320 0.001 0.000 0.251 301 A C 0.704 178.252 177.584 -0.059 0.000 1.089 301 A CA 0.060 52.064 52.037 -0.056 0.000 0.779 301 A CB -0.385 18.576 19.000 -0.065 0.000 1.022 301 A HN 1.391 nan 8.150 nan 0.000 0.492 302 G N 0.830 109.597 108.800 -0.055 0.000 2.866 302 G HA2 0.675 4.635 3.960 0.001 0.000 0.289 302 G HA3 0.675 4.635 3.960 0.001 0.000 0.289 302 G C -0.971 173.853 174.900 -0.128 0.000 1.396 302 G CA -0.691 44.357 45.100 -0.087 0.000 0.848 302 G HN 0.980 nan 8.290 nan 0.000 0.515 303 K N -1.536 118.739 120.400 -0.208 0.000 2.395 303 K HA 0.859 5.179 4.320 0.001 0.000 0.247 303 K C -0.983 175.518 176.600 -0.165 0.000 0.973 303 K CA -0.886 55.227 56.287 -0.290 0.000 0.828 303 K CB 2.614 34.635 32.500 -0.798 0.000 1.272 303 K HN 0.918 nan 8.250 nan 0.000 0.439 304 A N 1.049 123.873 122.820 0.005 0.000 2.498 304 A HA 0.413 4.734 4.320 0.001 0.000 0.298 304 A C -0.204 177.482 177.584 0.170 0.000 1.075 304 A CA -0.829 51.242 52.037 0.057 0.000 0.714 304 A CB 0.932 19.995 19.000 0.105 0.000 1.299 304 A HN 0.895 nan 8.150 nan 0.000 0.407 305 H N 1.226 120.461 119.070 0.276 0.000 2.482 305 H HA 0.076 4.632 4.556 0.001 0.000 0.286 305 H C 1.411 176.789 175.328 0.084 0.000 1.017 305 H CA 1.209 57.355 56.048 0.163 0.000 1.322 305 H CB 0.246 30.060 29.762 0.087 0.000 1.426 305 H HN 0.719 nan 8.280 nan 0.000 0.546 306 G N -0.041 108.869 108.800 0.182 0.000 2.502 306 G HA2 0.522 4.483 3.960 0.001 0.000 0.305 306 G HA3 0.522 4.483 3.960 0.001 0.000 0.305 306 G C -0.537 174.420 174.900 0.095 0.000 1.190 306 G CA 0.143 45.308 45.100 0.108 0.000 0.933 306 G HN 0.383 nan 8.290 nan 0.000 0.503 307 A N -0.559 122.296 122.820 0.058 0.000 2.344 307 A HA 0.950 5.271 4.320 0.001 0.000 0.307 307 A C 0.272 177.856 177.584 -0.000 0.000 1.151 307 A CA 0.196 52.254 52.037 0.034 0.000 0.842 307 A CB 1.576 20.585 19.000 0.014 0.000 1.350 307 A HN 1.971 nan 8.150 nan 0.000 0.459 308 S N -1.312 114.358 115.700 -0.050 0.000 2.790 308 S HA 0.428 4.899 4.470 0.001 0.000 0.292 308 S C -0.576 173.960 174.600 -0.107 0.000 1.197 308 S CA -0.281 57.880 58.200 -0.065 0.000 0.851 308 S CB 0.570 63.732 63.200 -0.063 0.000 1.217 308 S HN 0.401 nan 8.310 nan 0.000 0.526 309 D N 0.877 121.243 120.400 -0.056 0.000 2.378 309 D HA 0.165 4.806 4.640 0.001 0.000 0.222 309 D C 1.890 178.150 176.300 -0.066 0.000 0.980 309 D CA 1.105 55.120 54.000 0.027 0.000 0.907 309 D CB -0.505 40.358 40.800 0.104 0.000 0.899 309 D HN 0.651 nan 8.370 nan 0.000 0.527 310 A N 1.396 124.055 122.820 -0.268 0.000 2.070 310 A HA -0.224 4.097 4.320 0.001 0.000 0.220 310 A C 2.123 179.427 177.584 -0.466 0.000 1.159 310 A CA 1.216 52.928 52.037 -0.542 0.000 0.656 310 A CB -0.583 17.721 19.000 -1.160 0.000 0.800 310 A HN 0.373 nan 8.150 nan 0.000 0.453 311 R N -1.768 118.525 120.500 -0.344 0.000 2.185 311 R HA -0.226 4.114 4.340 0.001 0.000 0.247 311 R C 1.197 177.332 176.300 -0.276 0.000 1.159 311 R CA 2.140 58.068 56.100 -0.287 0.000 0.988 311 R CB -0.728 29.291 30.300 -0.468 0.000 0.871 311 R HN 0.508 nan 8.270 nan 0.000 0.458 312 Y N 0.787 121.059 120.300 -0.047 0.000 2.482 312 Y HA 0.211 4.762 4.550 0.001 0.000 0.270 312 Y C 1.977 177.872 175.900 -0.008 0.000 1.152 312 Y CA -0.097 57.988 58.100 -0.025 0.000 1.292 312 Y CB 0.124 38.557 38.460 -0.045 0.000 1.070 312 Y HN -0.056 nan 8.280 nan 0.000 0.528 313 L N -0.957 120.329 121.223 0.106 0.000 1.994 313 L HA -0.155 4.185 4.340 0.001 0.000 0.208 313 L C 2.650 179.590 176.870 0.115 0.000 1.071 313 L CA 1.596 56.495 54.840 0.099 0.000 0.745 313 L CB -1.049 41.065 42.059 0.092 0.000 0.892 313 L HN 0.311 nan 8.230 nan 0.000 0.431 314 G N 0.410 109.291 108.800 0.135 0.000 2.418 314 G HA2 -0.269 3.691 3.960 0.001 0.000 0.217 314 G HA3 -0.269 3.691 3.960 0.001 0.000 0.217 314 G C 1.377 176.329 174.900 0.086 0.000 1.158 314 G CA 0.855 46.022 45.100 0.110 0.000 0.771 314 G HN 0.630 nan 8.290 nan 0.000 0.545 315 E N 0.194 120.449 120.200 0.092 0.000 2.338 315 E HA -0.057 4.293 4.350 0.001 0.000 0.197 315 E C 1.220 177.865 176.600 0.074 0.000 1.007 315 E CA 0.730 57.179 56.400 0.082 0.000 0.849 315 E CB -0.196 29.562 29.700 0.098 0.000 0.774 315 E HN 0.334 nan 8.360 nan 0.000 0.506 316 N N 0.540 119.287 118.700 0.079 0.000 2.230 316 N HA 0.063 4.803 4.740 0.001 0.000 0.202 316 N C 0.600 176.142 175.510 0.053 0.000 1.119 316 N CA 0.723 53.807 53.050 0.058 0.000 0.851 316 N CB 1.208 39.725 38.487 0.051 0.000 0.990 316 N HN 0.402 nan 8.380 nan 0.000 0.497 317 G N 1.252 110.088 108.800 0.061 0.000 2.198 317 G HA2 -0.270 3.690 3.960 0.001 0.000 0.260 317 G HA3 -0.270 3.690 3.960 0.001 0.000 0.260 317 G C -0.106 174.833 174.900 0.066 0.000 1.025 317 G CA 0.187 45.323 45.100 0.059 0.000 0.769 317 G HN 0.262 nan 8.290 nan 0.000 0.507 318 L N 0.106 121.373 121.223 0.072 0.000 2.334 318 L HA 0.635 4.976 4.340 0.001 0.000 0.275 318 L C 0.533 177.461 176.870 0.096 0.000 1.036 318 L CA -0.784 54.099 54.840 0.072 0.000 0.807 318 L CB 1.911 43.999 42.059 0.049 0.000 1.231 318 L HN 0.087 nan 8.230 nan 0.000 0.438 319 T N 1.217 115.838 114.554 0.113 0.000 2.795 319 T HA 0.740 5.091 4.350 0.001 0.000 0.282 319 T C 0.121 174.865 174.700 0.074 0.000 0.980 319 T CA -0.456 61.740 62.100 0.160 0.000 1.012 319 T CB 1.677 70.699 68.868 0.255 0.000 0.936 319 T HN 0.875 nan 8.240 nan 0.000 0.457 320 G N 0.835 109.665 108.800 0.049 0.000 2.430 320 G HA2 0.618 4.579 3.960 0.001 0.000 0.300 320 G HA3 0.618 4.579 3.960 0.001 0.000 0.300 320 G C -1.403 173.518 174.900 0.035 0.000 1.330 320 G CA -0.104 44.855 45.100 -0.235 0.000 0.813 320 G HN 1.034 nan 8.290 nan 0.000 0.487 321 V N -3.268 116.601 119.914 -0.074 0.000 3.182 321 V HA 0.914 5.034 4.120 0.001 0.000 0.308 321 V C -0.774 175.355 176.094 0.058 0.000 1.240 321 V CA -1.087 61.299 62.300 0.143 0.000 1.063 321 V CB 1.417 33.308 31.823 0.113 0.000 1.076 321 V HN 0.971 nan 8.190 nan 0.000 0.446 322 V N 1.258 121.261 119.914 0.150 0.000 2.483 322 V HA 0.719 4.840 4.120 0.001 0.000 0.295 322 V C -0.638 175.629 176.094 0.288 0.000 1.035 322 V CA 0.078 62.458 62.300 0.135 0.000 0.896 322 V CB 1.444 33.327 31.823 0.100 0.000 0.986 322 V HN 1.003 nan 8.190 nan 0.000 0.447 323 W N 2.594 123.918 121.300 0.039 0.000 2.959 323 W HA 0.786 5.446 4.660 0.000 0.000 0.358 323 W C -0.117 176.451 176.519 0.082 0.000 1.228 323 W CA -0.178 57.202 57.345 0.059 0.000 1.183 323 W CB 1.707 31.206 29.460 0.066 0.000 1.467 323 W HN 0.920 nan 8.180 nan 0.000 0.578 324 G N 0.388 108.982 108.800 -0.343 0.000 2.338 324 G HA2 0.620 4.581 3.960 0.001 0.000 0.295 324 G HA3 0.620 4.581 3.960 0.001 0.000 0.295 324 G C -1.529 173.070 174.900 -0.502 0.000 1.461 324 G CA -0.078 44.868 45.100 -0.257 0.000 0.817 324 G HN 0.980 nan 8.290 nan 0.000 0.556 325 A N -0.405 122.175 122.820 -0.400 0.000 2.260 325 A HA 0.770 5.091 4.320 0.001 0.000 0.278 325 A C 0.262 177.550 177.584 -0.493 0.000 1.269 325 A CA 0.097 51.812 52.037 -0.538 0.000 0.824 325 A CB 0.589 19.145 19.000 -0.740 0.000 1.238 325 A HN 0.917 nan 8.150 nan 0.000 0.507 326 E N -0.858 119.053 120.200 -0.481 0.000 2.130 326 E HA 0.494 4.845 4.350 0.001 0.000 0.284 326 E C 0.463 176.689 176.600 -0.623 0.000 1.018 326 E CA 0.440 56.523 56.400 -0.528 0.000 0.817 326 E CB 0.774 30.142 29.700 -0.553 0.000 1.078 326 E HN 0.614 nan 8.360 nan 0.000 0.396 327 G N 3.287 111.779 108.800 -0.513 0.000 3.377 327 G HA2 0.076 4.036 3.960 0.001 0.000 0.257 327 G HA3 0.076 4.036 3.960 0.001 0.000 0.257 327 G C -0.206 174.631 174.900 -0.104 0.000 1.038 327 G CA -0.339 44.580 45.100 -0.302 0.000 0.809 327 G HN 0.618 nan 8.290 nan 0.000 0.526 328 F N 0.513 120.407 119.950 -0.093 0.000 3.100 328 F HA -0.250 4.278 4.527 0.001 0.000 0.284 328 F C 0.879 176.651 175.800 -0.046 0.000 0.875 328 F CA 0.549 58.506 58.000 -0.073 0.000 1.039 328 F CB -2.481 36.470 39.000 -0.082 0.000 1.111 328 F HN 0.341 nan 8.300 nan 0.000 0.575 329 N N -1.893 116.846 118.700 0.064 0.000 2.708 329 N HA -0.224 4.516 4.740 0.001 0.000 0.249 329 N C 0.903 176.446 175.510 0.054 0.000 1.097 329 N CA 1.412 54.489 53.050 0.045 0.000 0.710 329 N CB -1.610 36.907 38.487 0.051 0.000 1.032 329 N HN 0.790 nan 8.380 nan 0.000 0.551 330 T N -2.697 111.899 114.554 0.070 0.000 3.122 330 T HA 0.244 4.595 4.350 0.001 0.000 0.250 330 T C 1.167 175.903 174.700 0.060 0.000 1.067 330 T CA -0.512 61.630 62.100 0.069 0.000 0.966 330 T CB -0.016 68.905 68.868 0.089 0.000 1.002 330 T HN 0.449 nan 8.240 nan 0.000 0.542 331 L N 0.286 121.530 121.223 0.036 0.000 2.529 331 L HA 0.198 4.538 4.340 0.001 0.000 0.287 331 L C 0.478 177.431 176.870 0.137 0.000 1.241 331 L CA 0.099 54.974 54.840 0.059 0.000 0.857 331 L CB -0.729 41.291 42.059 -0.065 0.000 1.113 331 L HN 0.527 nan 8.230 nan 0.000 0.504 332 H N -0.474 118.620 119.070 0.041 0.000 3.080 332 H HA -0.177 4.379 4.556 0.001 0.000 0.254 332 H C 0.222 175.563 175.328 0.021 0.000 1.179 332 H CA 0.449 56.518 56.048 0.036 0.000 1.144 332 H CB -1.365 28.421 29.762 0.039 0.000 1.261 332 H HN 0.969 nan 8.280 nan 0.000 0.333 333 S N -0.555 115.222 115.700 0.128 0.000 2.671 333 S HA 0.522 4.992 4.470 0.001 0.000 0.299 333 S C 0.941 175.566 174.600 0.041 0.000 1.116 333 S CA -1.063 57.180 58.200 0.072 0.000 0.912 333 S CB 2.881 66.120 63.200 0.065 0.000 1.130 333 S HN 0.258 nan 8.310 nan 0.000 0.501 334 R N 0.123 120.638 120.500 0.025 0.000 2.189 334 R HA 0.011 4.351 4.340 0.001 0.000 0.223 334 R C 0.158 176.480 176.300 0.036 0.000 1.092 334 R CA 1.182 57.286 56.100 0.007 0.000 0.989 334 R CB -0.294 30.003 30.300 -0.004 0.000 0.876 334 R HN 0.666 nan 8.270 nan 0.000 0.457 335 D N 0.924 121.362 120.400 0.063 0.000 2.328 335 D HA -0.048 4.592 4.640 0.001 0.000 0.226 335 D C 0.120 176.512 176.300 0.153 0.000 1.066 335 D CA 0.184 54.258 54.000 0.123 0.000 0.861 335 D CB -0.001 40.852 40.800 0.090 0.000 0.912 335 D HN 0.276 nan 8.370 nan 0.000 0.521 336 E N 1.165 121.424 120.200 0.098 0.000 2.558 336 E HA 0.047 4.397 4.350 0.001 0.000 0.255 336 E C -0.335 176.267 176.600 0.004 0.000 0.968 336 E CA 0.120 56.554 56.400 0.057 0.000 0.939 336 E CB 0.316 30.040 29.700 0.039 0.000 0.921 336 E HN 0.270 nan 8.360 nan 0.000 0.477 337 C N 3.000 122.257 119.300 -0.072 0.000 3.311 337 C HA 0.740 5.200 4.460 0.001 0.000 0.325 337 C C -1.441 173.476 174.990 -0.122 0.000 1.352 337 C CA -1.286 57.578 59.018 -0.256 0.000 1.308 337 C CB 0.304 27.602 27.740 -0.738 0.000 1.619 337 C HN 0.757 nan 8.230 nan 0.000 0.469 338 L N 1.191 122.317 121.223 -0.162 0.000 2.362 338 L HA 0.640 4.981 4.340 0.001 0.000 0.275 338 L C -0.432 176.408 176.870 -0.050 0.000 0.998 338 L CA -0.016 54.724 54.840 -0.166 0.000 0.820 338 L CB 1.203 43.139 42.059 -0.205 0.000 1.270 338 L HN 0.991 nan 8.230 nan 0.000 0.415 339 H N 4.398 123.370 119.070 -0.163 0.000 3.015 339 H HA 0.278 4.835 4.556 0.001 0.000 0.268 339 H C 0.995 176.244 175.328 -0.130 0.000 1.113 339 H CA 0.400 56.407 56.048 -0.068 0.000 1.479 339 H CB 0.433 30.112 29.762 -0.138 0.000 1.493 339 H HN 0.755 nan 8.280 nan 0.000 0.486 340 I N 6.568 126.970 120.570 -0.279 0.000 2.194 340 I HA -0.204 3.967 4.170 0.001 0.000 0.246 340 I C -0.582 175.344 176.117 -0.319 0.000 1.093 340 I CA 0.780 61.926 61.300 -0.256 0.000 1.355 340 I CB -0.930 36.966 38.000 -0.175 0.000 1.046 340 I HN 0.581 nan 8.210 nan 0.000 0.413 341 P HA -0.138 nan 4.420 nan 0.000 0.223 341 P C 1.600 178.775 177.300 -0.210 0.000 1.144 341 P CA 1.392 64.291 63.100 -0.336 0.000 0.783 341 P CB -0.169 31.310 31.700 -0.369 0.000 0.771 342 S N -1.369 114.204 115.700 -0.213 0.000 2.481 342 S HA -0.049 4.422 4.470 0.001 0.000 0.231 342 S C 1.794 176.304 174.600 -0.150 0.000 0.996 342 S CA 0.535 58.653 58.200 -0.136 0.000 0.942 342 S CB -1.428 61.676 63.200 -0.160 0.000 0.768 342 S HN 0.090 nan 8.310 nan 0.000 0.520 343 L N 0.646 121.782 121.223 -0.144 0.000 2.046 343 L HA -0.127 4.213 4.340 0.001 0.000 0.208 343 L C 3.092 179.951 176.870 -0.018 0.000 1.077 343 L CA 1.738 56.531 54.840 -0.079 0.000 0.747 343 L CB -0.642 41.380 42.059 -0.062 0.000 0.896 343 L HN 0.375 nan 8.230 nan 0.000 0.432 344 Q N 0.136 119.914 119.800 -0.037 0.000 2.170 344 Q HA -0.191 4.149 4.340 0.001 0.000 0.203 344 Q C 2.304 178.355 176.000 0.085 0.000 0.976 344 Q CA 1.868 57.681 55.803 0.018 0.000 0.858 344 Q CB -0.107 28.619 28.738 -0.021 0.000 0.907 344 Q HN 0.543 nan 8.270 nan 0.000 0.433 345 S N -1.152 114.569 115.700 0.034 0.000 2.481 345 S HA -0.046 4.424 4.470 0.001 0.000 0.231 345 S C 1.541 176.184 174.600 0.072 0.000 0.996 345 S CA 0.674 58.914 58.200 0.067 0.000 0.942 345 S CB -0.124 63.100 63.200 0.039 0.000 0.768 345 S HN 0.347 nan 8.310 nan 0.000 0.520 346 I N 0.021 120.571 120.570 -0.034 0.000 2.729 346 I HA 0.139 4.310 4.170 0.001 0.000 0.256 346 I C 2.207 178.415 176.117 0.153 0.000 1.115 346 I CA 0.390 61.613 61.300 -0.128 0.000 1.446 346 I CB -1.754 36.064 38.000 -0.303 0.000 1.176 346 I HN 0.273 nan 8.210 nan 0.000 0.446 347 Y N 2.623 122.948 120.300 0.042 0.000 2.081 347 Y HA -0.317 4.233 4.550 0.001 0.000 0.280 347 Y C 2.317 178.280 175.900 0.105 0.000 1.163 347 Y CA 2.182 60.328 58.100 0.077 0.000 1.135 347 Y CB -0.112 38.383 38.460 0.057 0.000 0.970 347 Y HN 0.186 nan 8.280 nan 0.000 0.498 348 D N -0.331 120.251 120.400 0.303 0.000 2.084 348 D HA -0.120 4.521 4.640 0.001 0.000 0.196 348 D C -0.308 176.076 176.300 0.139 0.000 0.985 348 D CA 1.818 55.947 54.000 0.216 0.000 0.826 348 D CB -1.770 39.153 40.800 0.205 0.000 0.978 348 D HN 0.313 nan 8.370 nan 0.000 0.456 349 P HA -0.048 nan 4.420 nan 0.000 0.217 349 P C 0.909 178.297 177.300 0.146 0.000 1.150 349 P CA 0.619 63.825 63.100 0.175 0.000 0.832 349 P CB 0.133 31.990 31.700 0.263 0.000 0.787 353 L N 1.416 122.658 121.223 0.032 0.000 2.042 353 L HA 0.161 4.501 4.340 0.001 0.000 0.210 353 L C 2.022 178.914 176.870 0.036 0.000 1.076 353 L CA 2.722 57.587 54.840 0.042 0.000 0.749 353 L CB -0.823 41.272 42.059 0.061 0.000 0.893 353 L HN 0.394 nan 8.230 nan 0.000 0.432 354 A N -0.616 122.215 122.820 0.018 0.000 1.877 354 A HA -0.209 4.112 4.320 0.001 0.000 0.216 354 A C 2.433 180.014 177.584 -0.006 0.000 1.186 354 A CA 1.701 53.739 52.037 0.001 0.000 0.620 354 A CB -0.554 18.434 19.000 -0.020 0.000 0.822 354 A HN 0.475 nan 8.150 nan 0.000 0.443 355 R N 0.212 120.705 120.500 -0.012 0.000 2.105 355 R HA -0.073 4.268 4.340 0.001 0.000 0.239 355 R C 0.704 177.007 176.300 0.005 0.000 1.135 355 R CA 1.001 57.095 56.100 -0.010 0.000 0.967 355 R CB -0.253 30.041 30.300 -0.010 0.000 0.861 355 R HN 0.681 nan 8.270 nan 0.000 0.442 359 E N 0.000 120.205 120.200 0.008 0.000 2.725 359 E HA 0.000 4.350 4.350 0.001 0.000 0.291 359 E CA 0.000 56.406 56.400 0.009 0.000 0.976 359 E CB 0.000 29.706 29.700 0.011 0.000 0.812 359 E HN 0.000 nan 8.360 nan 0.000 0.440