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 2yvo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSPWERILLE EILSEPVRLV KERVRTHTGR ELTYVYRPGP VAASFVLPVT DATA SEQUENCE ERGTALLVRQ YRHPTGKFLL EVPAGKVDEG ETPEAAARRE LREEVGAEAE DATA SEQUENCE TLIPLPSFHP QPSFTAVVFH PFLALKARVV TPPTLEEGEL LESLELPLTE DATA SEQUENCE VYALLAKGEI QDASTALTLF YAEPHLKRLG LL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 S N 3.372 119.057 115.700 -0.025 0.000 2.552 2 S HA 0.251 4.721 4.470 -0.000 0.000 0.289 2 S C -0.630 173.966 174.600 -0.006 0.000 1.304 2 S CA -0.367 57.806 58.200 -0.045 0.000 1.063 2 S CB 0.768 63.951 63.200 -0.029 0.000 0.848 2 S HN 0.337 nan 8.310 nan 0.000 0.499 3 P HA 0.090 nan 4.420 nan 0.000 0.229 3 P C -0.520 176.981 177.300 0.335 0.000 1.160 3 P CA 0.569 63.704 63.100 0.059 0.000 0.777 3 P CB 0.134 31.787 31.700 -0.079 0.000 0.814 4 W N 1.048 122.334 121.300 -0.024 0.000 2.632 4 W HA 0.478 5.138 4.660 -0.000 0.000 0.328 4 W C 0.170 176.677 176.519 -0.021 0.000 1.044 4 W CA -1.515 55.819 57.345 -0.018 0.000 1.225 4 W CB 1.003 30.433 29.460 -0.049 0.000 1.396 4 W HN -0.149 nan 8.180 nan 0.000 0.499 5 E N 2.764 123.078 120.200 0.190 0.000 2.175 5 E HA 0.317 4.667 4.350 -0.000 0.000 0.278 5 E C -0.165 176.485 176.600 0.084 0.000 0.969 5 E CA -0.848 55.614 56.400 0.105 0.000 0.796 5 E CB 1.340 31.077 29.700 0.062 0.000 1.104 5 E HN 0.423 nan 8.360 nan 0.000 0.395 6 R N 4.672 125.220 120.500 0.080 0.000 2.442 6 R HA 0.127 4.467 4.340 -0.000 0.000 0.291 6 R C 0.461 176.788 176.300 0.045 0.000 1.069 6 R CA 0.141 56.285 56.100 0.073 0.000 1.022 6 R CB 0.462 30.807 30.300 0.075 0.000 0.976 6 R HN 0.688 nan 8.270 nan 0.000 0.443 7 I N 3.116 123.709 120.570 0.037 0.000 2.899 7 I HA 0.121 4.291 4.170 -0.000 0.000 0.257 7 I C -0.233 175.899 176.117 0.024 0.000 1.115 7 I CA 0.041 61.353 61.300 0.020 0.000 1.451 7 I CB 0.370 38.373 38.000 0.006 0.000 1.251 7 I HN 0.403 nan 8.210 nan 0.000 0.456 8 L N 0.543 121.785 121.223 0.033 0.000 2.549 8 L HA 0.480 4.820 4.340 -0.000 0.000 0.259 8 L C -1.593 175.301 176.870 0.041 0.000 0.934 8 L CA -0.388 54.469 54.840 0.030 0.000 0.865 8 L CB 2.123 44.194 42.059 0.018 0.000 1.352 8 L HN -0.106 nan 8.230 nan 0.000 0.410 9 L N 3.798 125.041 121.223 0.034 0.000 2.294 9 L HA 0.588 4.928 4.340 -0.000 0.000 0.283 9 L C -0.513 176.357 176.870 0.001 0.000 1.015 9 L CA 0.140 54.997 54.840 0.028 0.000 0.831 9 L CB 1.309 43.388 42.059 0.033 0.000 1.217 9 L HN 0.731 nan 8.230 nan 0.000 0.420 10 E N 3.940 124.134 120.200 -0.010 0.000 2.166 10 E HA 0.223 4.573 4.350 -0.000 0.000 0.275 10 E C -1.021 175.553 176.600 -0.043 0.000 0.941 10 E CA -0.610 55.779 56.400 -0.019 0.000 0.784 10 E CB 1.164 30.859 29.700 -0.008 0.000 1.115 10 E HN 0.676 nan 8.360 nan 0.000 0.399 11 E N 5.313 125.490 120.200 -0.038 0.000 2.194 11 E HA 0.066 4.416 4.350 -0.000 0.000 0.284 11 E C 0.617 177.198 176.600 -0.032 0.000 1.035 11 E CA -0.427 55.944 56.400 -0.048 0.000 0.836 11 E CB 0.585 30.265 29.700 -0.035 0.000 1.070 11 E HN 0.577 nan 8.360 nan 0.000 0.401 12 I N 4.358 124.907 120.570 -0.035 0.000 2.852 12 I HA 0.111 4.280 4.170 -0.000 0.000 0.264 12 I C 0.335 176.450 176.117 -0.003 0.000 1.179 12 I CA 0.451 61.743 61.300 -0.014 0.000 1.480 12 I CB -0.563 37.433 38.000 -0.006 0.000 1.111 12 I HN 0.473 nan 8.210 nan 0.000 0.441 13 L N -0.696 120.523 121.223 -0.007 0.000 2.545 13 L HA 0.278 4.618 4.340 -0.000 0.000 0.258 13 L C 0.766 177.635 176.870 -0.000 0.000 0.942 13 L CA 0.054 54.897 54.840 0.004 0.000 0.855 13 L CB 1.966 44.037 42.059 0.020 0.000 1.374 13 L HN 0.001 nan 8.230 nan 0.000 0.411 14 S N 0.515 116.217 115.700 0.004 0.000 2.527 14 S HA 0.342 4.812 4.470 -0.000 0.000 0.227 14 S C 0.121 174.728 174.600 0.012 0.000 1.059 14 S CA 0.161 58.364 58.200 0.004 0.000 0.919 14 S CB 0.053 63.255 63.200 0.003 0.000 0.805 14 S HN 0.675 nan 8.310 nan 0.000 0.500 15 E N 1.144 121.353 120.200 0.016 0.000 2.390 15 E HA 0.332 4.681 4.350 -0.000 0.000 0.277 15 E C -2.828 173.786 176.600 0.023 0.000 0.939 15 E CA -1.589 54.823 56.400 0.020 0.000 0.769 15 E CB 0.926 30.635 29.700 0.016 0.000 1.251 15 E HN 0.045 nan 8.360 nan 0.000 0.450 16 P HA 0.092 nan 4.420 nan 0.000 0.237 16 P C 0.065 177.389 177.300 0.040 0.000 1.178 16 P CA 0.176 63.294 63.100 0.030 0.000 0.766 16 P CB 0.417 32.133 31.700 0.028 0.000 0.876 17 V N 0.540 120.481 119.914 0.046 0.000 2.686 17 V HA 0.313 4.433 4.120 -0.000 0.000 0.306 17 V C 0.161 176.282 176.094 0.046 0.000 1.065 17 V CA -1.074 61.262 62.300 0.060 0.000 0.894 17 V CB 2.775 34.650 31.823 0.086 0.000 1.004 17 V HN -0.071 nan 8.190 nan 0.000 0.424 18 R N 4.046 124.567 120.500 0.035 0.000 2.340 18 R HA 0.698 5.038 4.340 -0.000 0.000 0.300 18 R C -1.519 174.772 176.300 -0.014 0.000 1.069 18 R CA -0.252 55.851 56.100 0.006 0.000 0.984 18 R CB 0.552 30.849 30.300 -0.005 0.000 1.003 18 R HN 0.690 nan 8.270 nan 0.000 0.459 19 L N 5.241 126.441 121.223 -0.038 0.000 2.408 19 L HA 0.536 4.876 4.340 -0.000 0.000 0.268 19 L C -0.690 176.093 176.870 -0.145 0.000 0.986 19 L CA -1.131 53.662 54.840 -0.078 0.000 0.820 19 L CB 2.132 44.201 42.059 0.017 0.000 1.303 19 L HN 0.473 nan 8.230 nan 0.000 0.411 20 V N -0.230 119.510 119.914 -0.290 0.000 3.001 20 V HA 0.655 4.774 4.120 -0.000 0.000 0.314 20 V C -0.913 175.034 176.094 -0.246 0.000 1.099 20 V CA -0.868 61.253 62.300 -0.297 0.000 0.989 20 V CB 2.076 33.635 31.823 -0.439 0.000 1.040 20 V HN 0.782 nan 8.190 nan 0.000 0.434 21 K N 1.910 122.242 120.400 -0.113 0.000 2.535 21 K HA 0.496 4.816 4.320 -0.000 0.000 0.253 21 K C -0.943 175.679 176.600 0.036 0.000 0.953 21 K CA -0.316 55.964 56.287 -0.012 0.000 0.863 21 K CB 1.646 34.146 32.500 0.001 0.000 1.111 21 K HN 1.014 nan 8.250 nan 0.000 0.431 22 E N 3.818 124.105 120.200 0.144 0.000 2.158 22 E HA 0.221 4.571 4.350 -0.000 0.000 0.271 22 E C -1.166 175.525 176.600 0.151 0.000 0.911 22 E CA -0.988 55.516 56.400 0.173 0.000 0.767 22 E CB 1.168 31.062 29.700 0.322 0.000 1.120 22 E HN 0.331 nan 8.360 nan 0.000 0.405 23 R N 3.380 123.931 120.500 0.084 0.000 2.265 23 R HA 0.300 4.640 4.340 -0.000 0.000 0.314 23 R C -0.941 175.380 176.300 0.035 0.000 1.053 23 R CA -0.325 55.801 56.100 0.043 0.000 0.931 23 R CB 0.731 31.042 30.300 0.017 0.000 1.024 23 R HN 0.344 nan 8.270 nan 0.000 0.457 24 V N 1.260 121.167 119.914 -0.012 0.000 3.102 24 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 24 V C -0.729 175.276 176.094 -0.148 0.000 1.135 24 V CA -1.220 61.054 62.300 -0.043 0.000 1.022 24 V CB 2.055 33.868 31.823 -0.016 0.000 1.056 24 V HN 0.770 nan 8.190 nan 0.000 0.436 25 R N 1.728 122.154 120.500 -0.123 0.000 2.295 25 R HA 0.607 4.946 4.340 -0.000 0.000 0.324 25 R C 0.350 176.501 176.300 -0.247 0.000 0.968 25 R CA 0.260 56.264 56.100 -0.159 0.000 0.837 25 R CB 1.311 31.568 30.300 -0.073 0.000 1.133 25 R HN 1.169 nan 8.270 nan 0.000 0.450 26 T N 0.320 114.614 114.554 -0.434 0.000 2.814 26 T HA 0.062 4.412 4.350 -0.000 0.000 0.284 26 T C 1.368 175.958 174.700 -0.184 0.000 0.998 26 T CA 0.015 61.752 62.100 -0.605 0.000 0.935 26 T CB 0.470 68.817 68.868 -0.867 0.000 1.167 26 T HN 0.830 nan 8.240 nan 0.000 0.545 27 H N -1.421 117.698 119.070 0.082 0.000 2.543 27 H HA 0.065 4.621 4.556 -0.000 0.000 0.286 27 H C 1.794 177.149 175.328 0.046 0.000 1.037 27 H CA 1.271 57.398 56.048 0.131 0.000 1.250 27 H CB -0.843 29.041 29.762 0.204 0.000 1.373 27 H HN 0.715 nan 8.280 nan 0.000 0.580 28 T N -4.064 110.235 114.554 -0.425 0.000 3.086 28 T HA 0.316 4.666 4.350 -0.000 0.000 0.250 28 T C 1.872 176.481 174.700 -0.150 0.000 1.074 28 T CA 0.190 62.141 62.100 -0.249 0.000 0.988 28 T CB -0.023 68.663 68.868 -0.303 0.000 0.988 28 T HN 0.707 nan 8.240 nan 0.000 0.530 29 G N 1.487 110.199 108.800 -0.146 0.000 2.179 29 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 29 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 29 G C 0.237 175.067 174.900 -0.118 0.000 0.977 29 G CA 0.042 45.083 45.100 -0.098 0.000 0.641 29 G HN 0.684 nan 8.290 nan 0.000 0.533 30 R N 0.475 120.875 120.500 -0.166 0.000 2.553 30 R HA 0.601 4.941 4.340 -0.000 0.000 0.263 30 R C 0.146 176.335 176.300 -0.186 0.000 1.066 30 R CA -0.556 55.452 56.100 -0.153 0.000 1.135 30 R CB 0.778 30.987 30.300 -0.152 0.000 1.148 30 R HN 0.401 nan 8.270 nan 0.000 0.558 31 E N 1.079 121.191 120.200 -0.146 0.000 2.248 31 E HA 0.422 4.772 4.350 -0.000 0.000 0.272 31 E C -0.958 175.545 176.600 -0.161 0.000 1.008 31 E CA -0.581 55.731 56.400 -0.147 0.000 0.856 31 E CB 1.762 31.408 29.700 -0.090 0.000 1.120 31 E HN 0.229 nan 8.360 nan 0.000 0.397 32 L N 0.471 121.589 121.223 -0.175 0.000 2.506 32 L HA 0.420 4.760 4.340 -0.000 0.000 0.257 32 L C -1.305 175.528 176.870 -0.062 0.000 0.964 32 L CA -0.381 54.372 54.840 -0.145 0.000 0.836 32 L CB 2.582 44.482 42.059 -0.264 0.000 1.384 32 L HN 0.419 nan 8.230 nan 0.000 0.410 33 T N 2.740 117.292 114.554 -0.003 0.000 2.749 33 T HA 0.391 4.741 4.350 -0.000 0.000 0.287 33 T C -1.395 173.372 174.700 0.112 0.000 0.970 33 T CA 0.089 62.220 62.100 0.052 0.000 0.980 33 T CB 0.429 69.312 68.868 0.024 0.000 0.924 33 T HN 0.393 nan 8.240 nan 0.000 0.456 34 Y N 3.193 123.552 120.300 0.099 0.000 2.335 34 Y HA 0.558 5.108 4.550 -0.000 0.000 0.338 34 Y C -0.579 175.470 175.900 0.249 0.000 0.977 34 Y CA -0.755 57.454 58.100 0.182 0.000 1.114 34 Y CB 1.089 39.694 38.460 0.241 0.000 1.182 34 Y HN 0.351 nan 8.280 nan 0.000 0.463 35 V N 7.509 127.418 119.914 -0.009 0.000 2.435 35 V HA 0.468 4.588 4.120 -0.000 0.000 0.290 35 V C -1.096 174.993 176.094 -0.008 0.000 1.030 35 V CA -0.637 61.696 62.300 0.055 0.000 0.881 35 V CB 0.682 32.535 31.823 0.050 0.000 0.983 35 V HN 0.713 nan 8.190 nan 0.000 0.445 36 Y N 2.354 122.447 120.300 -0.344 0.000 2.713 36 Y HA 0.660 5.210 4.550 -0.000 0.000 0.335 36 Y C -0.890 174.699 175.900 -0.517 0.000 1.222 36 Y CA -1.581 56.079 58.100 -0.733 0.000 1.061 36 Y CB 1.258 39.547 38.460 -0.285 0.000 1.314 36 Y HN 0.423 nan 8.280 nan 0.000 0.453 37 R N 3.689 123.949 120.500 -0.399 0.000 2.198 37 R HA 0.435 4.775 4.340 -0.000 0.000 0.339 37 R C -2.950 173.369 176.300 0.032 0.000 1.020 37 R CA -2.153 53.871 56.100 -0.127 0.000 0.864 37 R CB 0.855 31.182 30.300 0.045 0.000 1.105 37 R HN 0.660 nan 8.270 nan 0.000 0.463 38 P HA 0.178 nan 4.420 nan 0.000 0.274 38 P C -0.153 177.208 177.300 0.101 0.000 1.237 38 P CA -0.210 62.949 63.100 0.098 0.000 0.793 38 P CB 1.137 32.808 31.700 -0.047 0.000 0.977 39 G N 1.276 110.150 108.800 0.123 0.000 2.613 39 G HA2 0.610 4.570 3.960 -0.000 0.000 0.303 39 G HA3 0.610 4.570 3.960 -0.000 0.000 0.303 39 G C -2.467 172.479 174.900 0.077 0.000 1.312 39 G CA -1.251 43.906 45.100 0.096 0.000 1.036 39 G HN 0.364 nan 8.290 nan 0.000 0.513 40 P HA 0.525 nan 4.420 nan 0.000 0.280 40 P C -1.035 176.319 177.300 0.090 0.000 1.244 40 P CA -0.405 62.744 63.100 0.081 0.000 0.784 40 P CB 1.690 33.432 31.700 0.071 0.000 0.913 41 V N 1.246 121.227 119.914 0.111 0.000 3.077 41 V HA 0.822 4.942 4.120 -0.000 0.000 0.299 41 V C -1.621 174.570 176.094 0.162 0.000 1.276 41 V CA -0.380 61.996 62.300 0.126 0.000 0.993 41 V CB 1.937 33.834 31.823 0.122 0.000 1.076 41 V HN 0.839 nan 8.190 nan 0.000 0.434 42 A N 4.054 126.988 122.820 0.189 0.000 2.602 42 A HA 1.096 5.415 4.320 -0.000 0.000 0.290 42 A C -0.819 176.922 177.584 0.262 0.000 1.114 42 A CA -0.162 52.027 52.037 0.253 0.000 0.683 42 A CB 1.823 21.011 19.000 0.313 0.000 1.281 42 A HN 2.419 nan 8.150 nan 0.000 0.416 43 A N -0.118 122.890 122.820 0.313 0.000 2.539 43 A HA 0.850 5.170 4.320 -0.000 0.000 0.296 43 A C -0.511 177.180 177.584 0.178 0.000 1.073 43 A CA -0.325 51.795 52.037 0.138 0.000 0.700 43 A CB 1.467 20.433 19.000 -0.057 0.000 1.296 43 A HN 1.260 nan 8.150 nan 0.000 0.405 44 S N 0.050 115.793 115.700 0.071 0.000 2.503 44 S HA 0.815 5.285 4.470 -0.000 0.000 0.301 44 S C -1.343 173.258 174.600 0.003 0.000 1.087 44 S CA -0.143 58.190 58.200 0.222 0.000 1.042 44 S CB 0.640 63.985 63.200 0.241 0.000 1.043 44 S HN 0.425 nan 8.310 nan 0.000 0.489 45 F N 1.361 121.358 119.950 0.078 0.000 2.520 45 F HA 0.667 5.194 4.527 -0.000 0.000 0.322 45 F C -0.095 175.818 175.800 0.188 0.000 1.103 45 F CA -0.813 57.219 58.000 0.054 0.000 0.926 45 F CB 1.835 40.846 39.000 0.018 0.000 1.154 45 F HN 0.292 nan 8.300 nan 0.000 0.453 46 V N 5.795 125.849 119.914 0.233 0.000 2.569 46 V HA 0.534 4.654 4.120 -0.000 0.000 0.301 46 V C -1.736 174.455 176.094 0.161 0.000 1.044 46 V CA -0.795 61.638 62.300 0.222 0.000 0.874 46 V CB 1.735 33.627 31.823 0.116 0.000 1.002 46 V HN 0.617 nan 8.190 nan 0.000 0.424 47 L N 10.380 131.709 121.223 0.178 0.000 2.295 47 L HA 0.687 5.027 4.340 -0.000 0.000 0.288 47 L C -2.469 174.464 176.870 0.105 0.000 1.079 47 L CA -1.418 53.502 54.840 0.134 0.000 0.830 47 L CB 1.127 43.276 42.059 0.149 0.000 1.200 47 L HN 0.474 nan 8.230 nan 0.000 0.438 48 P HA 0.258 nan 4.420 nan 0.000 0.295 48 P C -1.129 176.203 177.300 0.054 0.000 1.354 48 P CA -0.280 62.852 63.100 0.053 0.000 0.814 48 P CB 1.325 33.044 31.700 0.032 0.000 0.935 49 V N 3.906 123.855 119.914 0.059 0.000 2.435 49 V HA 0.424 4.544 4.120 -0.000 0.000 0.290 49 V C 1.022 177.142 176.094 0.043 0.000 1.030 49 V CA -0.332 62.004 62.300 0.059 0.000 0.881 49 V CB 1.637 33.506 31.823 0.076 0.000 0.983 49 V HN 0.579 nan 8.190 nan 0.000 0.445 50 T N 0.717 115.294 114.554 0.038 0.000 2.824 50 T HA 0.303 4.653 4.350 -0.000 0.000 0.277 50 T C 0.787 175.504 174.700 0.028 0.000 0.975 50 T CA -0.453 61.664 62.100 0.028 0.000 0.966 50 T CB 1.025 69.908 68.868 0.024 0.000 1.054 50 T HN 0.666 nan 8.240 nan 0.000 0.533 51 E N -0.313 119.901 120.200 0.022 0.000 2.418 51 E HA -0.011 4.339 4.350 -0.000 0.000 0.197 51 E C 1.632 178.244 176.600 0.021 0.000 1.026 51 E CA 0.348 56.760 56.400 0.021 0.000 0.862 51 E CB 0.033 29.742 29.700 0.016 0.000 0.799 51 E HN 0.493 nan 8.360 nan 0.000 0.518 52 R N -0.394 120.119 120.500 0.021 0.000 2.356 52 R HA 0.123 4.463 4.340 -0.000 0.000 0.234 52 R C 0.897 177.212 176.300 0.025 0.000 0.929 52 R CA 0.457 56.569 56.100 0.020 0.000 1.084 52 R CB 0.493 30.804 30.300 0.018 0.000 1.105 52 R HN 0.123 nan 8.270 nan 0.000 0.515 53 G N 1.180 109.998 108.800 0.031 0.000 2.198 53 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 53 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 53 G C 0.202 175.130 174.900 0.048 0.000 1.025 53 G CA 0.717 45.841 45.100 0.039 0.000 0.769 53 G HN 0.450 nan 8.290 nan 0.000 0.507 54 T N -2.929 111.651 114.554 0.044 0.000 2.940 54 T HA 0.913 5.263 4.350 -0.000 0.000 0.288 54 T C -0.025 174.704 174.700 0.049 0.000 1.045 54 T CA 0.134 62.260 62.100 0.044 0.000 1.018 54 T CB 2.553 71.440 68.868 0.031 0.000 1.151 54 T HN 1.733 nan 8.240 nan 0.000 0.529 55 A N 1.383 124.230 122.820 0.046 0.000 2.365 55 A HA 0.746 5.066 4.320 -0.000 0.000 0.318 55 A C -0.554 177.048 177.584 0.030 0.000 1.091 55 A CA -1.056 51.008 52.037 0.044 0.000 0.763 55 A CB 0.917 19.945 19.000 0.047 0.000 1.248 55 A HN 0.896 nan 8.150 nan 0.000 0.442 56 L N 3.128 124.368 121.223 0.029 0.000 2.255 56 L HA 0.467 4.807 4.340 -0.000 0.000 0.289 56 L C -0.580 176.303 176.870 0.022 0.000 1.046 56 L CA -0.004 54.849 54.840 0.022 0.000 0.816 56 L CB 0.333 42.403 42.059 0.017 0.000 1.197 56 L HN 0.607 nan 8.230 nan 0.000 0.427 57 L N 3.742 124.977 121.223 0.020 0.000 2.235 57 L HA 0.781 5.121 4.340 -0.000 0.000 0.260 57 L C -0.284 176.601 176.870 0.025 0.000 1.025 57 L CA -1.181 53.672 54.840 0.023 0.000 0.836 57 L CB 2.227 44.297 42.059 0.019 0.000 1.395 57 L HN 0.328 nan 8.230 nan 0.000 0.443 58 V N -0.958 118.976 119.914 0.034 0.000 2.823 58 V HA 0.723 4.843 4.120 -0.000 0.000 0.312 58 V C -0.875 175.261 176.094 0.071 0.000 1.072 58 V CA -0.871 61.456 62.300 0.046 0.000 0.937 58 V CB 1.854 33.699 31.823 0.036 0.000 1.013 58 V HN 0.741 nan 8.190 nan 0.000 0.430 59 R N 2.679 123.239 120.500 0.100 0.000 2.275 59 R HA 0.570 4.910 4.340 -0.000 0.000 0.326 59 R C -0.644 175.807 176.300 0.252 0.000 0.973 59 R CA -0.233 55.961 56.100 0.156 0.000 0.854 59 R CB 1.047 31.420 30.300 0.121 0.000 1.156 59 R HN 1.018 nan 8.270 nan 0.000 0.487 60 Q N 3.903 123.841 119.800 0.230 0.000 2.340 60 Q HA 0.240 4.580 4.340 -0.000 0.000 0.268 60 Q C -1.464 174.562 176.000 0.043 0.000 1.031 60 Q CA -1.071 54.839 55.803 0.177 0.000 0.804 60 Q CB 1.260 30.043 28.738 0.075 0.000 1.286 60 Q HN 0.659 nan 8.270 nan 0.000 0.448 61 Y N 3.786 123.889 120.300 -0.328 0.000 2.544 61 Y HA 0.196 4.745 4.550 -0.000 0.000 0.330 61 Y C -0.853 174.876 175.900 -0.285 0.000 1.136 61 Y CA 0.135 57.793 58.100 -0.737 0.000 1.417 61 Y CB 0.573 38.491 38.460 -0.904 0.000 1.229 61 Y HN 0.499 nan 8.280 nan 0.000 0.532 62 R N 6.208 126.229 120.500 -0.798 0.000 2.312 62 R HA 0.090 4.430 4.340 -0.000 0.000 0.310 62 R C 1.173 177.001 176.300 -0.787 0.000 1.064 62 R CA -0.330 55.439 56.100 -0.552 0.000 0.983 62 R CB -0.077 30.069 30.300 -0.256 0.000 1.139 62 R HN 0.983 nan 8.270 nan 0.000 0.536 63 H N 3.390 121.916 119.070 -0.907 0.000 2.321 63 H HA -0.114 4.441 4.556 -0.000 0.000 0.295 63 H C -0.962 174.191 175.328 -0.291 0.000 1.102 63 H CA 2.068 57.736 56.048 -0.635 0.000 1.266 63 H CB -0.018 29.626 29.762 -0.197 0.000 1.363 63 H HN 0.245 nan 8.280 nan 0.000 0.492 64 P HA -0.112 nan 4.420 nan 0.000 0.219 64 P C 1.463 178.620 177.300 -0.237 0.000 1.146 64 P CA 2.307 65.256 63.100 -0.251 0.000 0.808 64 P CB -0.191 31.430 31.700 -0.131 0.000 0.779 65 T N -6.155 108.257 114.554 -0.236 0.000 3.037 65 T HA 0.284 4.634 4.350 -0.000 0.000 0.251 65 T C 1.639 176.252 174.700 -0.145 0.000 1.079 65 T CA 0.571 62.574 62.100 -0.161 0.000 1.067 65 T CB -0.742 68.053 68.868 -0.122 0.000 0.948 65 T HN 0.192 nan 8.240 nan 0.000 0.496 66 G N 1.524 110.192 108.800 -0.219 0.000 2.155 66 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 66 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 66 G C -0.079 174.877 174.900 0.093 0.000 0.983 66 G CA 0.599 45.681 45.100 -0.031 0.000 0.676 66 G HN 0.712 nan 8.290 nan 0.000 0.528 67 K N -1.106 119.271 120.400 -0.038 0.000 2.295 67 K HA 0.717 5.037 4.320 -0.000 0.000 0.239 67 K C -0.845 175.781 176.600 0.043 0.000 0.991 67 K CA -1.008 55.331 56.287 0.087 0.000 0.845 67 K CB 1.277 33.810 32.500 0.055 0.000 1.197 67 K HN -0.012 nan 8.250 nan 0.000 0.441 68 F N 1.947 121.981 119.950 0.140 0.000 2.404 68 F HA 0.350 4.877 4.527 -0.000 0.000 0.354 68 F C -0.130 175.711 175.800 0.068 0.000 1.122 68 F CA -0.584 57.498 58.000 0.136 0.000 1.080 68 F CB 0.672 39.751 39.000 0.132 0.000 1.131 68 F HN 0.060 nan 8.300 nan 0.000 0.471 69 L N 4.374 125.700 121.223 0.172 0.000 2.334 69 L HA 0.478 4.818 4.340 -0.000 0.000 0.273 69 L C -0.764 176.173 176.870 0.112 0.000 1.013 69 L CA -1.316 53.592 54.840 0.114 0.000 0.816 69 L CB 1.810 43.906 42.059 0.062 0.000 1.278 69 L HN 0.384 nan 8.230 nan 0.000 0.431 70 L N 2.635 123.907 121.223 0.081 0.000 2.278 70 L HA 0.339 4.679 4.340 -0.000 0.000 0.287 70 L C -0.398 176.506 176.870 0.057 0.000 1.072 70 L CA 0.605 55.482 54.840 0.061 0.000 0.819 70 L CB 0.235 42.314 42.059 0.033 0.000 1.176 70 L HN 0.575 nan 8.230 nan 0.000 0.435 71 E N 3.141 123.380 120.200 0.064 0.000 2.416 71 E HA 0.559 4.909 4.350 -0.000 0.000 0.273 71 E C -1.184 175.460 176.600 0.073 0.000 0.935 71 E CA -1.155 55.295 56.400 0.084 0.000 0.784 71 E CB 1.961 31.721 29.700 0.101 0.000 1.301 71 E HN 0.438 nan 8.360 nan 0.000 0.454 72 V N -1.608 118.374 119.914 0.113 0.000 2.785 72 V HA 0.421 4.541 4.120 -0.000 0.000 0.300 72 V C -2.474 173.637 176.094 0.029 0.000 1.062 72 V CA -2.206 60.149 62.300 0.092 0.000 1.029 72 V CB 0.222 32.140 31.823 0.158 0.000 1.024 72 V HN 0.475 nan 8.190 nan 0.000 0.477 73 P HA 0.493 nan 4.420 nan 0.000 0.266 73 P C -0.376 176.804 177.300 -0.200 0.000 1.195 73 P CA 0.582 63.634 63.100 -0.081 0.000 0.768 73 P CB 0.724 32.395 31.700 -0.049 0.000 0.838 74 A N 1.735 124.354 122.820 -0.335 0.000 2.586 74 A HA 0.832 5.152 4.320 -0.000 0.000 0.291 74 A C -0.804 176.486 177.584 -0.490 0.000 1.062 74 A CA 0.009 51.666 52.037 -0.634 0.000 0.666 74 A CB 1.383 19.434 19.000 -1.581 0.000 1.281 74 A HN 0.693 nan 8.150 nan 0.000 0.421 75 G N -0.121 108.398 108.800 -0.469 0.000 2.451 75 G HA2 0.515 4.475 3.960 -0.000 0.000 0.292 75 G HA3 0.515 4.475 3.960 -0.000 0.000 0.292 75 G C -1.209 173.587 174.900 -0.175 0.000 1.427 75 G CA -0.481 44.457 45.100 -0.270 0.000 0.792 75 G HN 0.815 nan 8.290 nan 0.000 0.498 76 K N 0.086 120.438 120.400 -0.080 0.000 2.382 76 K HA 0.405 4.725 4.320 -0.000 0.000 0.275 76 K C 0.099 176.705 176.600 0.010 0.000 1.009 76 K CA -0.358 55.928 56.287 -0.001 0.000 0.970 76 K CB 0.732 33.249 32.500 0.028 0.000 0.934 76 K HN 0.208 nan 8.250 nan 0.000 0.479 77 V N 5.142 125.088 119.914 0.053 0.000 2.455 77 V HA 0.008 4.128 4.120 -0.000 0.000 0.273 77 V C 0.123 176.240 176.094 0.038 0.000 1.045 77 V CA -0.357 61.972 62.300 0.048 0.000 0.976 77 V CB 0.954 32.830 31.823 0.088 0.000 0.993 77 V HN 0.839 nan 8.190 nan 0.000 0.475 78 D N 3.252 123.662 120.400 0.017 0.000 2.358 78 D HA 0.151 4.790 4.640 -0.000 0.000 0.244 78 D C 0.432 176.743 176.300 0.019 0.000 1.163 78 D CA -0.267 53.742 54.000 0.015 0.000 0.945 78 D CB 0.726 41.528 40.800 0.003 0.000 1.152 78 D HN 0.554 nan 8.370 nan 0.000 0.451 79 E N -0.232 119.979 120.200 0.019 0.000 2.465 79 E HA 0.195 4.544 4.350 -0.000 0.000 0.260 79 E C 0.958 177.565 176.600 0.011 0.000 0.980 79 E CA 0.444 56.856 56.400 0.019 0.000 0.927 79 E CB 0.321 30.031 29.700 0.017 0.000 0.934 79 E HN 0.700 nan 8.360 nan 0.000 0.459 80 G N 3.282 112.090 108.800 0.012 0.000 2.168 80 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.263 80 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.263 80 G C 0.192 175.091 174.900 -0.002 0.000 0.977 80 G CA 0.752 45.855 45.100 0.005 0.000 0.659 80 G HN 0.592 nan 8.290 nan 0.000 0.533 81 E N 0.969 121.167 120.200 -0.002 0.000 2.242 81 E HA 0.569 4.919 4.350 -0.000 0.000 0.275 81 E C 1.015 177.604 176.600 -0.018 0.000 1.002 81 E CA -0.018 56.374 56.400 -0.013 0.000 0.841 81 E CB 0.773 30.465 29.700 -0.014 0.000 1.109 81 E HN 0.339 nan 8.360 nan 0.000 0.394 82 T N 1.032 115.566 114.554 -0.033 0.000 2.882 82 T HA 0.237 4.586 4.350 -0.000 0.000 0.287 82 T C -1.953 172.715 174.700 -0.053 0.000 1.014 82 T CA -1.478 60.595 62.100 -0.045 0.000 1.049 82 T CB 1.234 70.073 68.868 -0.049 0.000 1.001 82 T HN 0.277 nan 8.240 nan 0.000 0.525 83 P HA -0.046 nan 4.420 nan 0.000 0.217 83 P C 1.443 178.705 177.300 -0.064 0.000 1.150 83 P CA 0.871 63.972 63.100 0.002 0.000 0.832 83 P CB 0.106 31.741 31.700 -0.108 0.000 0.787 84 E N -0.168 119.929 120.200 -0.172 0.000 2.072 84 E HA -0.176 4.173 4.350 -0.000 0.000 0.191 84 E C 1.895 178.289 176.600 -0.342 0.000 0.985 84 E CA 1.150 57.242 56.400 -0.513 0.000 0.801 84 E CB -0.484 29.015 29.700 -0.334 0.000 0.750 84 E HN 0.054 nan 8.360 nan 0.000 0.452 85 A N 1.184 123.893 122.820 -0.184 0.000 1.902 85 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 85 A C 2.389 179.898 177.584 -0.125 0.000 1.181 85 A CA 1.682 53.638 52.037 -0.134 0.000 0.623 85 A CB -0.714 18.235 19.000 -0.085 0.000 0.818 85 A HN 0.414 nan 8.150 nan 0.000 0.443 86 A N -0.137 122.620 122.820 -0.106 0.000 1.933 86 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 86 A C 2.482 179.999 177.584 -0.112 0.000 1.175 86 A CA 1.976 53.965 52.037 -0.080 0.000 0.628 86 A CB -0.942 18.039 19.000 -0.032 0.000 0.814 86 A HN 1.001 nan 8.150 nan 0.000 0.444 87 A N -0.010 122.705 122.820 -0.175 0.000 1.877 87 A HA -0.174 4.145 4.320 -0.000 0.000 0.216 87 A C 2.258 179.736 177.584 -0.176 0.000 1.186 87 A CA 1.574 53.492 52.037 -0.199 0.000 0.620 87 A CB -0.482 18.248 19.000 -0.451 0.000 0.822 87 A HN 0.547 nan 8.150 nan 0.000 0.443 88 R N -1.085 119.296 120.500 -0.199 0.000 2.081 88 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 88 R C 2.546 178.786 176.300 -0.099 0.000 1.131 88 R CA 1.476 57.492 56.100 -0.139 0.000 0.960 88 R CB -0.310 29.908 30.300 -0.136 0.000 0.856 88 R HN 0.595 nan 8.270 nan 0.000 0.436 89 R N 1.057 121.500 120.500 -0.095 0.000 2.066 89 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 89 R C 1.774 178.033 176.300 -0.069 0.000 1.131 89 R CA 1.397 57.454 56.100 -0.071 0.000 0.955 89 R CB 0.064 30.326 30.300 -0.063 0.000 0.851 89 R HN 0.137 nan 8.270 nan 0.000 0.432 90 E N 0.719 120.869 120.200 -0.083 0.000 2.150 90 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 90 E C 1.954 178.508 176.600 -0.076 0.000 0.985 90 E CA 0.689 57.037 56.400 -0.087 0.000 0.814 90 E CB -0.161 29.465 29.700 -0.123 0.000 0.752 90 E HN 0.264 nan 8.360 nan 0.000 0.466 91 L N 1.254 122.433 121.223 -0.073 0.000 2.046 91 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 91 L C 2.439 179.284 176.870 -0.042 0.000 1.077 91 L CA 1.719 56.526 54.840 -0.054 0.000 0.747 91 L CB -0.312 41.715 42.059 -0.053 0.000 0.896 91 L HN -0.087 nan 8.230 nan 0.000 0.432 92 R N -0.643 119.830 120.500 -0.045 0.000 2.075 92 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 92 R C 2.182 178.463 176.300 -0.030 0.000 1.126 92 R CA 1.631 57.710 56.100 -0.035 0.000 0.963 92 R CB -0.107 30.171 30.300 -0.037 0.000 0.858 92 R HN 0.521 nan 8.270 nan 0.000 0.435 93 E N -0.051 120.128 120.200 -0.036 0.000 2.047 93 E HA -0.186 4.163 4.350 -0.000 0.000 0.191 93 E C 1.852 178.437 176.600 -0.025 0.000 0.987 93 E CA 1.439 57.821 56.400 -0.030 0.000 0.799 93 E CB 0.067 29.746 29.700 -0.035 0.000 0.752 93 E HN 0.471 nan 8.360 nan 0.000 0.449 94 E N 0.002 120.184 120.200 -0.031 0.000 2.170 94 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 94 E C 1.618 178.211 176.600 -0.012 0.000 0.981 94 E CA 0.752 57.138 56.400 -0.023 0.000 0.830 94 E CB 0.559 30.237 29.700 -0.037 0.000 0.775 94 E HN 0.068 nan 8.360 nan 0.000 0.470 95 V N -0.698 119.208 119.914 -0.014 0.000 3.502 95 V HA 0.212 4.332 4.120 -0.000 0.000 0.288 95 V C 1.090 177.180 176.094 -0.007 0.000 1.461 95 V CA 0.464 62.760 62.300 -0.007 0.000 1.029 95 V CB 0.889 32.709 31.823 -0.006 0.000 0.843 95 V HN 0.383 nan 8.190 nan 0.000 0.438 96 G N 1.190 109.982 108.800 -0.012 0.000 2.198 96 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.260 96 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.260 96 G C 0.162 175.055 174.900 -0.012 0.000 1.025 96 G CA 0.546 45.638 45.100 -0.012 0.000 0.769 96 G HN 1.084 nan 8.290 nan 0.000 0.507 97 A N -0.942 121.869 122.820 -0.015 0.000 2.322 97 A HA 0.921 5.241 4.320 -0.000 0.000 0.327 97 A C 0.016 177.588 177.584 -0.021 0.000 1.134 97 A CA -0.435 51.594 52.037 -0.014 0.000 0.831 97 A CB 1.385 20.379 19.000 -0.009 0.000 1.288 97 A HN 0.395 nan 8.150 nan 0.000 0.472 98 E N -0.919 119.270 120.200 -0.019 0.000 2.359 98 E HA 0.707 5.057 4.350 -0.000 0.000 0.266 98 E C -0.650 175.938 176.600 -0.020 0.000 0.920 98 E CA -0.815 55.570 56.400 -0.025 0.000 0.788 98 E CB 2.454 32.140 29.700 -0.023 0.000 1.279 98 E HN 0.949 nan 8.360 nan 0.000 0.438 99 A N 0.773 123.578 122.820 -0.026 0.000 2.583 99 A HA 0.441 4.761 4.320 -0.000 0.000 0.289 99 A C -0.194 177.378 177.584 -0.021 0.000 1.151 99 A CA -0.529 51.497 52.037 -0.018 0.000 0.695 99 A CB 1.750 20.741 19.000 -0.016 0.000 1.290 99 A HN 0.727 nan 8.150 nan 0.000 0.419 100 E N -0.255 119.938 120.200 -0.012 0.000 3.015 100 E HA 0.222 4.572 4.350 -0.000 0.000 0.334 100 E C -0.158 176.434 176.600 -0.014 0.000 0.651 100 E CA 0.331 56.724 56.400 -0.012 0.000 1.585 100 E CB 0.184 29.882 29.700 -0.002 0.000 2.009 100 E HN 0.637 nan 8.360 nan 0.000 0.525 101 T N 1.280 115.833 114.554 -0.002 0.000 2.916 101 T HA 0.274 4.624 4.350 -0.000 0.000 0.303 101 T C -0.643 174.061 174.700 0.006 0.000 1.025 101 T CA -0.020 62.081 62.100 0.002 0.000 1.142 101 T CB 0.514 69.391 68.868 0.014 0.000 0.947 101 T HN 0.076 nan 8.240 nan 0.000 0.544 102 L N 4.103 125.330 121.223 0.007 0.000 2.319 102 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 102 L C -0.363 176.579 176.870 0.119 0.000 1.005 102 L CA -0.152 54.713 54.840 0.040 0.000 0.828 102 L CB 1.239 43.248 42.059 -0.083 0.000 1.227 102 L HN 0.609 nan 8.230 nan 0.000 0.415 103 I N 6.802 127.441 120.570 0.114 0.000 2.315 103 I HA 0.308 4.477 4.170 -0.000 0.000 0.291 103 I C -1.933 174.233 176.117 0.083 0.000 1.006 103 I CA -1.752 59.569 61.300 0.035 0.000 1.265 103 I CB 1.401 39.312 38.000 -0.148 0.000 1.387 103 I HN 0.397 nan 8.210 nan 0.000 0.475 104 P HA 0.245 nan 4.420 nan 0.000 0.276 104 P C -0.926 176.244 177.300 -0.218 0.000 1.230 104 P CA -0.057 62.950 63.100 -0.155 0.000 0.776 104 P CB 1.203 32.855 31.700 -0.080 0.000 0.888 105 L N 4.446 125.486 121.223 -0.304 0.000 2.304 105 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 105 L C -2.184 174.513 176.870 -0.289 0.000 1.010 105 L CA -2.946 51.762 54.840 -0.219 0.000 0.813 105 L CB 1.262 43.283 42.059 -0.063 0.000 1.315 105 L HN 0.136 nan 8.230 nan 0.000 0.445 106 P HA 0.039 nan 4.420 nan 0.000 0.263 106 P C -0.847 176.379 177.300 -0.123 0.000 1.195 106 P CA 0.207 63.081 63.100 -0.377 0.000 0.762 106 P CB 0.511 31.790 31.700 -0.701 0.000 0.799 107 S N 2.867 118.502 115.700 -0.108 0.000 2.593 107 S HA 0.627 5.096 4.470 -0.000 0.000 0.269 107 S C -0.011 174.563 174.600 -0.043 0.000 1.334 107 S CA -0.063 58.022 58.200 -0.193 0.000 1.015 107 S CB -0.149 62.898 63.200 -0.255 0.000 0.912 107 S HN 0.454 nan 8.310 nan 0.000 0.541 108 F N -1.328 118.501 119.950 -0.202 0.000 2.686 108 F HA 0.501 5.028 4.527 -0.000 0.000 0.311 108 F C -0.857 174.753 175.800 -0.318 0.000 1.128 108 F CA -1.194 56.693 58.000 -0.188 0.000 0.946 108 F CB 0.985 39.968 39.000 -0.029 0.000 1.336 108 F HN 0.402 nan 8.300 nan 0.000 0.457 109 H N 2.656 121.782 119.070 0.094 0.000 2.594 109 H HA 0.264 4.820 4.556 -0.000 0.000 0.304 109 H C -1.797 173.504 175.328 -0.045 0.000 1.068 109 H CA -1.603 54.391 56.048 -0.089 0.000 1.308 109 H CB 1.960 31.680 29.762 -0.070 0.000 1.409 109 H HN 0.484 nan 8.280 nan 0.000 0.460 110 P HA -0.123 nan 4.420 nan 0.000 0.217 110 P C 0.265 177.553 177.300 -0.020 0.000 1.150 110 P CA 1.010 64.051 63.100 -0.098 0.000 0.832 110 P CB 1.123 32.579 31.700 -0.407 0.000 0.787 111 Q N -0.465 119.328 119.800 -0.012 0.000 3.761 111 Q HA 0.183 4.523 4.340 -0.000 0.000 0.206 111 Q C -2.179 173.851 176.000 0.050 0.000 0.900 111 Q CA -1.347 54.481 55.803 0.042 0.000 0.737 111 Q CB 1.440 30.225 28.738 0.079 0.000 1.454 111 Q HN -0.015 nan 8.270 nan 0.000 0.448 112 P HA -0.165 nan 4.420 nan 0.000 0.223 112 P C 1.025 178.297 177.300 -0.047 0.000 1.144 112 P CA 1.257 64.289 63.100 -0.115 0.000 0.783 112 P CB 0.297 31.867 31.700 -0.216 0.000 0.771 113 S N -2.250 113.486 115.700 0.061 0.000 2.453 113 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 113 S C 1.599 176.378 174.600 0.299 0.000 1.005 113 S CA 0.338 58.640 58.200 0.169 0.000 0.949 113 S CB -1.038 62.265 63.200 0.172 0.000 0.774 113 S HN 0.123 nan 8.310 nan 0.000 0.510 114 F N 1.133 121.144 119.950 0.102 0.000 2.699 114 F HA 0.398 4.925 4.527 -0.000 0.000 0.295 114 F C 0.538 176.440 175.800 0.170 0.000 1.052 114 F CA 0.419 58.505 58.000 0.142 0.000 1.239 114 F CB 0.997 40.044 39.000 0.079 0.000 1.018 114 F HN 0.240 nan 8.300 nan 0.000 0.627 115 T N -0.492 114.149 114.554 0.145 0.000 2.893 115 T HA 0.591 4.941 4.350 -0.000 0.000 0.293 115 T C 0.580 175.302 174.700 0.036 0.000 1.027 115 T CA -0.039 62.117 62.100 0.093 0.000 0.988 115 T CB 1.750 70.744 68.868 0.210 0.000 1.043 115 T HN 0.119 nan 8.240 nan 0.000 0.461 116 A N 3.559 126.414 122.820 0.059 0.000 2.206 116 A HA 0.313 4.633 4.320 -0.000 0.000 0.211 116 A C 1.220 178.881 177.584 0.129 0.000 1.158 116 A CA 0.134 52.198 52.037 0.044 0.000 0.761 116 A CB -0.453 18.596 19.000 0.080 0.000 0.801 116 A HN 0.764 nan 8.150 nan 0.000 0.473 117 V N 0.902 120.884 119.914 0.114 0.000 2.814 117 V HA 0.157 4.277 4.120 -0.000 0.000 0.307 117 V C -0.149 175.967 176.094 0.037 0.000 1.089 117 V CA 0.531 62.893 62.300 0.102 0.000 1.212 117 V CB 1.113 33.005 31.823 0.114 0.000 0.912 117 V HN 0.179 nan 8.190 nan 0.000 0.497 118 V N 7.600 127.502 119.914 -0.020 0.000 2.495 118 V HA 0.493 4.613 4.120 -0.000 0.000 0.298 118 V C -0.441 175.538 176.094 -0.192 0.000 1.031 118 V CA -0.687 61.428 62.300 -0.308 0.000 0.871 118 V CB 1.589 33.183 31.823 -0.381 0.000 0.988 118 V HN 0.678 nan 8.190 nan 0.000 0.432 119 F N 2.892 122.451 119.950 -0.651 0.000 2.420 119 F HA 0.529 5.056 4.527 -0.000 0.000 0.342 119 F C 0.355 175.611 175.800 -0.906 0.000 1.113 119 F CA -1.260 56.337 58.000 -0.671 0.000 1.059 119 F CB 1.071 39.483 39.000 -0.979 0.000 1.128 119 F HN 0.524 nan 8.300 nan 0.000 0.475 120 H N 3.628 122.653 119.070 -0.075 0.000 2.638 120 H HA 0.314 4.870 4.556 -0.000 0.000 0.303 120 H C -2.383 172.840 175.328 -0.175 0.000 1.034 120 H CA -1.686 54.253 56.048 -0.181 0.000 1.225 120 H CB 1.120 30.860 29.762 -0.037 0.000 1.394 120 H HN 0.253 nan 8.280 nan 0.000 0.477 121 P HA 0.253 nan 4.420 nan 0.000 0.286 121 P C -1.004 176.090 177.300 -0.344 0.000 1.261 121 P CA -0.403 62.691 63.100 -0.010 0.000 0.821 121 P CB 1.507 33.330 31.700 0.204 0.000 1.013 122 F N 0.714 120.749 119.950 0.142 0.000 2.613 122 F HA 0.423 4.950 4.527 -0.000 0.000 0.310 122 F C -0.280 175.563 175.800 0.072 0.000 1.085 122 F CA -1.106 56.938 58.000 0.074 0.000 0.945 122 F CB 1.830 40.857 39.000 0.045 0.000 1.298 122 F HN 0.060 nan 8.300 nan 0.000 0.455 123 L N 2.744 124.100 121.223 0.221 0.000 2.298 123 L HA 0.877 5.216 4.340 -0.000 0.000 0.284 123 L C -0.734 176.207 176.870 0.119 0.000 1.013 123 L CA -0.560 54.364 54.840 0.140 0.000 0.824 123 L CB 0.740 42.836 42.059 0.062 0.000 1.221 123 L HN 0.640 nan 8.230 nan 0.000 0.418 124 A N 6.531 129.411 122.820 0.101 0.000 2.276 124 A HA 0.728 5.048 4.320 -0.000 0.000 0.316 124 A C -0.749 176.863 177.584 0.046 0.000 1.229 124 A CA -0.590 51.481 52.037 0.056 0.000 0.851 124 A CB 0.362 19.381 19.000 0.032 0.000 1.165 124 A HN 0.778 nan 8.150 nan 0.000 0.513 125 L N 1.716 122.959 121.223 0.033 0.000 2.352 125 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 125 L C 0.395 177.278 176.870 0.021 0.000 1.034 125 L CA -1.020 53.839 54.840 0.032 0.000 0.806 125 L CB 1.119 43.197 42.059 0.032 0.000 1.244 125 L HN 0.913 nan 8.230 nan 0.000 0.447 126 K N -0.110 120.303 120.400 0.022 0.000 3.096 126 K HA -0.189 4.131 4.320 -0.000 0.000 0.266 126 K C -0.107 176.500 176.600 0.011 0.000 1.043 126 K CA 0.435 56.731 56.287 0.015 0.000 0.758 126 K CB -1.411 31.095 32.500 0.011 0.000 1.260 126 K HN 0.725 nan 8.250 nan 0.000 0.481 127 A N 1.827 124.656 122.820 0.015 0.000 2.425 127 A HA 0.435 4.755 4.320 -0.000 0.000 0.249 127 A C 0.533 178.122 177.584 0.008 0.000 1.084 127 A CA 0.067 52.110 52.037 0.010 0.000 0.781 127 A CB 0.290 19.300 19.000 0.016 0.000 1.019 127 A HN 0.494 nan 8.150 nan 0.000 0.490 128 R N 0.890 121.391 120.500 0.002 0.000 2.604 128 R HA 0.570 4.910 4.340 -0.000 0.000 0.270 128 R C -1.839 174.460 176.300 -0.001 0.000 1.052 128 R CA -0.886 55.215 56.100 0.002 0.000 0.902 128 R CB 1.027 31.327 30.300 0.001 0.000 1.233 128 R HN 0.281 nan 8.270 nan 0.000 0.455 129 V N 3.035 122.949 119.914 -0.000 0.000 2.508 129 V HA 0.103 4.223 4.120 -0.000 0.000 0.281 129 V C 1.041 177.133 176.094 -0.004 0.000 1.041 129 V CA 0.197 62.495 62.300 -0.002 0.000 1.016 129 V CB 1.324 33.147 31.823 -0.000 0.000 0.984 129 V HN 0.776 nan 8.190 nan 0.000 0.478 130 V N 1.279 121.189 119.914 -0.006 0.000 3.451 130 V HA 0.472 4.592 4.120 -0.000 0.000 0.288 130 V C 0.311 176.400 176.094 -0.007 0.000 1.502 130 V CA 0.514 62.810 62.300 -0.007 0.000 1.026 130 V CB 0.456 32.274 31.823 -0.009 0.000 0.840 130 V HN 0.814 nan 8.190 nan 0.000 0.437 131 T N 0.446 114.996 114.554 -0.007 0.000 2.749 131 T HA 0.580 4.929 4.350 -0.000 0.000 0.310 131 T C -3.154 171.543 174.700 -0.006 0.000 1.496 131 T CA -0.785 61.311 62.100 -0.007 0.000 1.006 131 T CB 2.025 70.887 68.868 -0.010 0.000 1.457 131 T HN 0.145 nan 8.240 nan 0.000 0.497 132 P HA 0.420 nan 4.420 nan 0.000 0.274 132 P C -2.561 174.736 177.300 -0.005 0.000 1.231 132 P CA -1.077 62.021 63.100 -0.004 0.000 0.790 132 P CB -0.089 31.609 31.700 -0.003 0.000 0.951 133 P HA 0.157 nan 4.420 nan 0.000 0.272 133 P C -0.623 176.674 177.300 -0.005 0.000 1.230 133 P CA 0.205 63.301 63.100 -0.005 0.000 0.788 133 P CB 0.386 32.086 31.700 -0.001 0.000 0.949 134 T N 1.966 116.515 114.554 -0.008 0.000 3.068 134 T HA 0.396 4.746 4.350 -0.000 0.000 0.364 134 T C -0.192 174.503 174.700 -0.009 0.000 1.161 134 T CA -0.389 61.706 62.100 -0.008 0.000 1.155 134 T CB -0.335 68.526 68.868 -0.011 0.000 1.060 134 T HN 0.133 nan 8.240 nan 0.000 0.513 135 L N 2.162 123.383 121.223 -0.003 0.000 2.357 135 L HA 0.547 4.887 4.340 -0.000 0.000 0.273 135 L C 0.700 177.570 176.870 -0.002 0.000 1.080 135 L CA -1.000 53.839 54.840 -0.002 0.000 0.803 135 L CB 1.102 43.166 42.059 0.008 0.000 1.174 135 L HN 0.431 nan 8.230 nan 0.000 0.443 136 E N 0.666 120.865 120.200 -0.003 0.000 2.345 136 E HA 0.180 4.530 4.350 -0.000 0.000 0.259 136 E C -0.782 175.820 176.600 0.002 0.000 1.117 136 E CA -0.706 55.692 56.400 -0.002 0.000 0.913 136 E CB 0.713 30.410 29.700 -0.005 0.000 1.057 136 E HN 0.331 nan 8.360 nan 0.000 0.432 137 E N 0.041 120.242 120.200 0.001 0.000 2.384 137 E HA 0.281 4.631 4.350 -0.000 0.000 0.266 137 E C 0.722 177.323 176.600 0.002 0.000 1.012 137 E CA 1.158 57.559 56.400 0.001 0.000 0.901 137 E CB 0.758 30.457 29.700 -0.002 0.000 0.967 137 E HN 0.705 nan 8.360 nan 0.000 0.435 138 G N 3.130 111.934 108.800 0.006 0.000 2.284 138 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 138 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 138 G C -0.080 174.834 174.900 0.023 0.000 1.009 138 G CA -0.250 44.855 45.100 0.009 0.000 0.625 138 G HN 0.462 nan 8.290 nan 0.000 0.501 139 E N 0.417 120.630 120.200 0.021 0.000 2.115 139 E HA 0.540 4.890 4.350 -0.000 0.000 0.282 139 E C -1.013 175.617 176.600 0.050 0.000 0.987 139 E CA -0.644 55.774 56.400 0.029 0.000 0.797 139 E CB 1.945 31.654 29.700 0.013 0.000 1.086 139 E HN 0.210 nan 8.360 nan 0.000 0.397 140 L N 6.397 127.669 121.223 0.081 0.000 2.324 140 L HA 0.408 4.748 4.340 -0.000 0.000 0.274 140 L C -1.587 175.383 176.870 0.166 0.000 1.012 140 L CA -0.622 54.288 54.840 0.117 0.000 0.859 140 L CB 0.541 42.672 42.059 0.119 0.000 1.224 140 L HN 0.446 nan 8.230 nan 0.000 0.429 141 L N 1.296 122.608 121.223 0.149 0.000 2.671 141 L HA 0.759 5.099 4.340 -0.000 0.000 0.259 141 L C -1.216 175.725 176.870 0.118 0.000 1.021 141 L CA -0.588 54.349 54.840 0.163 0.000 0.871 141 L CB 1.943 44.064 42.059 0.103 0.000 1.472 141 L HN 0.346 nan 8.230 nan 0.000 0.410 142 E N 0.566 120.831 120.200 0.108 0.000 2.293 142 E HA 0.599 4.949 4.350 -0.000 0.000 0.270 142 E C -1.288 175.341 176.600 0.048 0.000 0.879 142 E CA -0.573 55.863 56.400 0.061 0.000 0.756 142 E CB 2.391 32.116 29.700 0.043 0.000 1.208 142 E HN 0.874 nan 8.360 nan 0.000 0.428 143 S N 2.460 118.178 115.700 0.030 0.000 2.646 143 S HA 0.790 5.260 4.470 -0.000 0.000 0.276 143 S C 0.040 174.650 174.600 0.018 0.000 1.222 143 S CA -0.762 57.452 58.200 0.023 0.000 1.014 143 S CB 0.880 64.089 63.200 0.015 0.000 0.991 143 S HN 0.488 nan 8.310 nan 0.000 0.533 144 L N -1.907 119.326 121.223 0.017 0.000 2.491 144 L HA 0.802 5.142 4.340 -0.000 0.000 0.254 144 L C -1.042 175.835 176.870 0.012 0.000 1.048 144 L CA -1.031 53.817 54.840 0.012 0.000 0.855 144 L CB 1.921 43.987 42.059 0.011 0.000 1.466 144 L HN 0.778 nan 8.230 nan 0.000 0.409 145 E N 1.076 121.282 120.200 0.011 0.000 2.224 145 E HA 0.711 5.061 4.350 -0.000 0.000 0.265 145 E C -1.971 174.636 176.600 0.012 0.000 0.878 145 E CA -0.651 55.757 56.400 0.013 0.000 0.759 145 E CB 2.125 31.832 29.700 0.012 0.000 1.164 145 E HN 0.680 nan 8.360 nan 0.000 0.414 146 L N 5.064 126.296 121.223 0.015 0.000 2.401 146 L HA 0.524 4.864 4.340 -0.000 0.000 0.266 146 L C -2.408 174.478 176.870 0.025 0.000 0.991 146 L CA -2.498 52.352 54.840 0.015 0.000 0.818 146 L CB 2.344 44.407 42.059 0.007 0.000 1.321 146 L HN 0.483 nan 8.230 nan 0.000 0.413 147 P HA 0.107 nan 4.420 nan 0.000 0.268 147 P C 0.818 178.155 177.300 0.062 0.000 1.205 147 P CA -0.131 62.993 63.100 0.040 0.000 0.771 147 P CB 0.736 32.456 31.700 0.033 0.000 0.858 148 L N 1.694 122.970 121.223 0.089 0.000 2.079 148 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 148 L C 2.335 179.328 176.870 0.204 0.000 1.081 148 L CA 2.330 57.269 54.840 0.166 0.000 0.752 148 L CB -1.232 40.932 42.059 0.174 0.000 0.896 148 L HN 0.517 nan 8.230 nan 0.000 0.433 149 T N -3.385 111.241 114.554 0.119 0.000 2.788 149 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 149 T C 1.586 176.343 174.700 0.095 0.000 1.044 149 T CA 1.380 63.542 62.100 0.103 0.000 1.139 149 T CB -0.294 68.607 68.868 0.055 0.000 0.867 149 T HN 0.410 nan 8.240 nan 0.000 0.454 150 E N 0.653 120.890 120.200 0.063 0.000 2.072 150 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 150 E C 2.449 179.054 176.600 0.009 0.000 0.982 150 E CA 0.943 57.362 56.400 0.032 0.000 0.803 150 E CB -0.251 29.460 29.700 0.019 0.000 0.755 150 E HN 0.344 nan 8.360 nan 0.000 0.453 151 V N 0.564 120.478 119.914 -0.001 0.000 2.343 151 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 151 V C 1.805 177.764 176.094 -0.224 0.000 1.051 151 V CA 1.747 63.978 62.300 -0.115 0.000 1.036 151 V CB -0.565 31.166 31.823 -0.153 0.000 0.654 151 V HN 0.291 nan 8.190 nan 0.000 0.451 152 Y N 0.136 120.403 120.300 -0.055 0.000 2.439 152 Y HA 0.036 4.586 4.550 -0.000 0.000 0.292 152 Y C 2.388 178.248 175.900 -0.067 0.000 1.130 152 Y CA 0.881 58.931 58.100 -0.084 0.000 1.254 152 Y CB -0.490 37.929 38.460 -0.068 0.000 1.000 152 Y HN 0.190 nan 8.280 nan 0.000 0.554 153 A N -0.018 122.838 122.820 0.060 0.000 1.898 153 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 153 A C 2.151 179.731 177.584 -0.007 0.000 1.181 153 A CA 1.242 53.298 52.037 0.033 0.000 0.620 153 A CB -0.942 18.076 19.000 0.030 0.000 0.819 153 A HN 0.447 nan 8.150 nan 0.000 0.442 154 L N -1.008 120.192 121.223 -0.039 0.000 2.042 154 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 154 L C 2.571 179.393 176.870 -0.079 0.000 1.076 154 L CA 1.228 56.036 54.840 -0.054 0.000 0.749 154 L CB -0.539 41.480 42.059 -0.066 0.000 0.893 154 L HN 0.465 nan 8.230 nan 0.000 0.432 155 L N 0.188 121.321 121.223 -0.150 0.000 2.017 155 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 155 L C 2.652 179.472 176.870 -0.083 0.000 1.073 155 L CA 2.068 56.784 54.840 -0.207 0.000 0.745 155 L CB -0.664 41.129 42.059 -0.443 0.000 0.894 155 L HN 0.150 nan 8.230 nan 0.000 0.432 156 A N -0.906 121.897 122.820 -0.028 0.000 1.972 156 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 156 A C 2.218 179.825 177.584 0.038 0.000 1.169 156 A CA 1.812 53.876 52.037 0.044 0.000 0.635 156 A CB -0.545 18.490 19.000 0.059 0.000 0.810 156 A HN 0.526 nan 8.150 nan 0.000 0.446 157 K N -1.246 119.163 120.400 0.015 0.000 2.487 157 K HA 0.177 4.497 4.320 -0.000 0.000 0.192 157 K C 0.974 177.582 176.600 0.014 0.000 1.027 157 K CA 0.432 56.728 56.287 0.014 0.000 1.054 157 K CB -0.172 32.331 32.500 0.006 0.000 0.824 157 K HN 0.655 nan 8.250 nan 0.000 0.510 158 G N 2.067 110.876 108.800 0.015 0.000 2.176 158 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.252 158 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.252 158 G C 0.304 175.207 174.900 0.005 0.000 1.024 158 G CA 0.404 45.516 45.100 0.019 0.000 0.755 158 G HN 0.484 nan 8.290 nan 0.000 0.507 159 E N -0.798 119.397 120.200 -0.008 0.000 2.474 159 E HA 0.140 4.490 4.350 -0.000 0.000 0.194 159 E C 0.763 177.355 176.600 -0.013 0.000 1.041 159 E CA -0.197 56.199 56.400 -0.007 0.000 0.874 159 E CB 0.419 30.114 29.700 -0.009 0.000 0.914 159 E HN 0.457 nan 8.360 nan 0.000 0.498 160 I N 2.318 122.871 120.570 -0.029 0.000 2.278 160 I HA 0.028 4.198 4.170 -0.000 0.000 0.296 160 I C 1.110 177.224 176.117 -0.006 0.000 1.121 160 I CA 0.515 61.796 61.300 -0.032 0.000 1.267 160 I CB 0.678 38.629 38.000 -0.081 0.000 1.447 160 I HN 0.064 nan 8.210 nan 0.000 0.509 161 Q N 2.227 122.033 119.800 0.010 0.000 2.245 161 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 161 Q C 0.281 176.297 176.000 0.027 0.000 0.955 161 Q CA 0.638 56.452 55.803 0.018 0.000 0.870 161 Q CB 0.196 28.946 28.738 0.021 0.000 0.945 161 Q HN 0.588 nan 8.270 nan 0.000 0.461 162 D N -0.254 120.170 120.400 0.040 0.000 2.339 162 D HA 0.140 4.780 4.640 -0.000 0.000 0.256 162 D C 0.629 176.962 176.300 0.054 0.000 1.214 162 D CA 0.144 54.186 54.000 0.069 0.000 0.877 162 D CB 1.104 41.968 40.800 0.106 0.000 1.111 162 D HN 0.148 nan 8.370 nan 0.000 0.478 163 A N 3.092 125.941 122.820 0.049 0.000 1.908 163 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 163 A C 2.221 179.786 177.584 -0.032 0.000 1.181 163 A CA 1.635 53.673 52.037 0.001 0.000 0.627 163 A CB -0.508 18.486 19.000 -0.010 0.000 0.818 163 A HN 0.584 nan 8.150 nan 0.000 0.445 164 S N -0.607 115.118 115.700 0.043 0.000 2.382 164 S HA -0.118 4.351 4.470 -0.000 0.000 0.228 164 S C 2.026 176.639 174.600 0.021 0.000 1.027 164 S CA 1.718 59.921 58.200 0.006 0.000 0.991 164 S CB -0.502 62.503 63.200 -0.324 0.000 0.823 164 S HN 0.702 nan 8.310 nan 0.000 0.469 165 T N 2.313 116.923 114.554 0.092 0.000 2.777 165 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 165 T C 2.181 176.884 174.700 0.005 0.000 1.040 165 T CA 1.184 63.349 62.100 0.108 0.000 1.141 165 T CB -0.472 68.460 68.868 0.107 0.000 0.868 165 T HN 0.456 nan 8.240 nan 0.000 0.444 166 A N 1.291 124.094 122.820 -0.029 0.000 1.877 166 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 166 A C 2.224 179.789 177.584 -0.031 0.000 1.186 166 A CA 1.279 53.269 52.037 -0.078 0.000 0.620 166 A CB -0.825 18.170 19.000 -0.009 0.000 0.822 166 A HN 0.394 nan 8.150 nan 0.000 0.443 167 L N -0.263 120.921 121.223 -0.064 0.000 2.093 167 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 167 L C 2.447 179.285 176.870 -0.053 0.000 1.085 167 L CA 2.673 57.405 54.840 -0.181 0.000 0.755 167 L CB -1.076 40.630 42.059 -0.587 0.000 0.904 167 L HN 0.374 nan 8.230 nan 0.000 0.435 168 T N -0.224 114.390 114.554 0.101 0.000 2.746 168 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 168 T C 1.967 176.781 174.700 0.191 0.000 1.039 168 T CA 1.803 64.054 62.100 0.253 0.000 1.142 168 T CB -0.303 68.723 68.868 0.263 0.000 0.866 168 T HN 0.288 nan 8.240 nan 0.000 0.444 169 L N -0.406 120.841 121.223 0.040 0.000 2.046 169 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 169 L C 2.294 179.229 176.870 0.108 0.000 1.077 169 L CA 1.287 56.106 54.840 -0.036 0.000 0.747 169 L CB -0.563 41.240 42.059 -0.427 0.000 0.896 169 L HN 0.192 nan 8.230 nan 0.000 0.432 170 F N -1.131 118.847 119.950 0.047 0.000 2.134 170 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 170 F C 2.349 178.202 175.800 0.089 0.000 1.097 170 F CA 1.278 59.292 58.000 0.024 0.000 1.264 170 F CB -0.694 38.197 39.000 -0.182 0.000 1.001 170 F HN -0.027 nan 8.300 nan 0.000 0.479 171 Y N -0.452 120.023 120.300 0.293 0.000 2.293 171 Y HA -0.048 4.501 4.550 -0.000 0.000 0.291 171 Y C 2.406 178.472 175.900 0.276 0.000 1.137 171 Y CA 0.541 58.780 58.100 0.232 0.000 1.202 171 Y CB -1.273 37.300 38.460 0.189 0.000 0.990 171 Y HN 0.014 nan 8.280 nan 0.000 0.537 172 A N -0.397 122.679 122.820 0.426 0.000 2.016 172 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 172 A C 2.164 179.934 177.584 0.310 0.000 1.162 172 A CA 1.177 53.437 52.037 0.370 0.000 0.662 172 A CB -0.598 18.585 19.000 0.305 0.000 0.812 172 A HN 0.473 nan 8.150 nan 0.000 0.450 173 E N 0.284 120.639 120.200 0.257 0.000 2.048 173 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 173 E C -0.557 176.044 176.600 0.002 0.000 1.021 173 E CA 1.969 58.386 56.400 0.028 0.000 0.825 173 E CB -0.633 29.077 29.700 0.018 0.000 0.756 173 E HN 0.491 nan 8.360 nan 0.000 0.454 174 P HA -0.194 nan 4.420 nan 0.000 0.216 174 P C 0.962 178.210 177.300 -0.087 0.000 1.150 174 P CA 1.556 64.621 63.100 -0.058 0.000 0.837 174 P CB -0.214 31.427 31.700 -0.099 0.000 0.786 175 H N -0.139 118.959 119.070 0.048 0.000 2.357 175 H HA 0.023 4.579 4.556 -0.000 0.000 0.301 175 H C 2.320 177.664 175.328 0.027 0.000 1.082 175 H CA 1.015 57.089 56.048 0.044 0.000 1.342 175 H CB -0.672 29.131 29.762 0.068 0.000 1.389 175 H HN 0.139 nan 8.280 nan 0.000 0.511 176 L N 0.656 121.965 121.223 0.142 0.000 2.083 176 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 176 L C 2.539 179.411 176.870 0.004 0.000 1.083 176 L CA 1.248 56.124 54.840 0.060 0.000 0.752 176 L CB -0.252 41.816 42.059 0.015 0.000 0.899 176 L HN 0.180 nan 8.230 nan 0.000 0.433 177 K N -0.256 120.126 120.400 -0.030 0.000 2.097 177 K HA -0.187 4.132 4.320 -0.000 0.000 0.205 177 K C 2.234 178.825 176.600 -0.016 0.000 1.050 177 K CA 1.063 57.325 56.287 -0.041 0.000 0.938 177 K CB -0.156 32.307 32.500 -0.061 0.000 0.718 177 K HN 0.188 nan 8.250 nan 0.000 0.442 178 R N 1.333 121.829 120.500 -0.006 0.000 2.081 178 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 178 R C 1.903 178.216 176.300 0.022 0.000 1.131 178 R CA 1.176 57.278 56.100 0.003 0.000 0.960 178 R CB -0.154 30.146 30.300 -0.001 0.000 0.856 178 R HN 0.127 nan 8.270 nan 0.000 0.436 179 L N -0.306 120.941 121.223 0.040 0.000 2.552 179 L HA 0.169 4.509 4.340 -0.000 0.000 0.227 179 L C 1.203 178.089 176.870 0.026 0.000 1.146 179 L CA 0.632 55.498 54.840 0.042 0.000 0.858 179 L CB 0.132 42.228 42.059 0.061 0.000 0.969 179 L HN 0.651 nan 8.230 nan 0.000 0.451 180 G N 0.056 108.865 108.800 0.015 0.000 2.136 180 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 180 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 180 G C 0.613 175.518 174.900 0.009 0.000 0.989 180 G CA 0.233 45.338 45.100 0.008 0.000 0.682 180 G HN 0.333 nan 8.290 nan 0.000 0.522 181 L N -1.468 119.762 121.223 0.012 0.000 2.585 181 L HA 0.585 4.925 4.340 -0.000 0.000 0.226 181 L C 0.985 177.857 176.870 0.003 0.000 1.113 181 L CA 0.251 55.101 54.840 0.017 0.000 0.876 181 L CB 0.225 42.305 42.059 0.035 0.000 1.072 181 L HN 0.355 nan 8.230 nan 0.000 0.468 182 L N 0.000 121.208 121.223 -0.025 0.000 2.949 182 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 182 L CA 0.000 54.801 54.840 -0.064 0.000 0.813 182 L CB 0.000 41.964 42.059 -0.159 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502