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 3pnk_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKLINDVQDV LDEQLAGLAK AHPSLTLHQD PVYVTRADAP VAGKVALLSG DATA SEQUENCE GGSGHEPMHC GYIGQGMLSG ACPGEIFTSP TPDKIFECAM QVDGGEGVLL DATA SEQUENCE IIKNYTGDIL NFETATELLH DSGVKVTTVV IDDDVAVKDS LYTAGRRGVA DATA SEQUENCE NTVLIEKLVG AAAERGDSLD ACAELGRKLN NQGHSIGIAL GACTVPAAGK DATA SEQUENCE PSFTLADNEM EFGVGIHGEP GIDRRPFSSL DQTVDEMFDT LLVNGSYHRT DATA SEQUENCE LRFWDYQQGS WQEEQQTKQP LQSGDRVIAL VNNLGATPLS ELYGVYNRLT DATA SEQUENCE TRCQQAGLTI ERNLIGAYCT SLDMTGFSIT LLKVDDETLA LWDAPVHTPA DATA SEQUENCE LNWG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.582 176.600 -0.029 0.000 0.988 2 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 2 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 3 K N 1.943 122.324 120.400 -0.031 0.000 2.371 3 K HA 0.461 4.765 4.320 -0.026 0.000 0.251 3 K C -0.495 176.085 176.600 -0.032 0.000 0.934 3 K CA -0.808 55.457 56.287 -0.036 0.000 0.798 3 K CB 1.889 34.361 32.500 -0.046 0.000 1.204 3 K HN 0.264 nan 8.250 nan 0.000 0.427 4 L N 5.977 127.181 121.223 -0.032 0.000 2.415 4 L HA 0.262 4.586 4.340 -0.026 0.000 0.269 4 L C -0.186 176.665 176.870 -0.032 0.000 1.244 4 L CA 0.092 54.915 54.840 -0.029 0.000 1.113 4 L CB -0.850 41.194 42.059 -0.026 0.000 1.352 4 L HN 0.489 nan 8.230 nan 0.000 0.433 5 I N -1.937 118.614 120.570 -0.032 0.000 3.195 5 I HA 0.558 4.713 4.170 -0.026 0.000 0.313 5 I C -0.601 175.499 176.117 -0.028 0.000 1.237 5 I CA -1.019 60.261 61.300 -0.033 0.000 0.963 5 I CB 1.953 39.928 38.000 -0.041 0.000 1.278 5 I HN 0.074 nan 8.210 nan 0.000 0.460 6 N N 0.728 119.411 118.700 -0.027 0.000 2.129 6 N HA 0.219 4.943 4.740 -0.026 0.000 0.245 6 N C -0.862 174.634 175.510 -0.024 0.000 1.262 6 N CA -0.348 52.688 53.050 -0.023 0.000 0.910 6 N CB -0.204 38.271 38.487 -0.021 0.000 1.215 6 N HN 0.633 nan 8.380 nan 0.000 0.366 7 D N 0.969 121.356 120.400 -0.022 0.000 2.414 7 D HA 0.038 4.663 4.640 -0.026 0.000 0.242 7 D C 1.485 177.769 176.300 -0.026 0.000 1.129 7 D CA -0.035 53.952 54.000 -0.022 0.000 0.885 7 D CB 1.139 41.928 40.800 -0.018 0.000 1.198 7 D HN 0.053 nan 8.370 nan 0.000 0.437 8 V N 2.412 122.310 119.914 -0.027 0.000 2.490 8 V HA -0.291 3.813 4.120 -0.026 0.000 0.250 8 V C 2.023 178.098 176.094 -0.031 0.000 1.061 8 V CA 1.631 63.911 62.300 -0.032 0.000 1.064 8 V CB -0.661 31.143 31.823 -0.032 0.000 0.670 8 V HN 0.447 nan 8.190 nan 0.000 0.461 9 Q N 0.372 120.157 119.800 -0.024 0.000 2.291 9 Q HA -0.144 4.180 4.340 -0.026 0.000 0.206 9 Q C 1.411 177.398 176.000 -0.021 0.000 0.976 9 Q CA 1.499 57.290 55.803 -0.021 0.000 0.875 9 Q CB -0.293 28.436 28.738 -0.016 0.000 0.927 9 Q HN 0.602 nan 8.270 nan 0.000 0.450 10 D N -0.939 119.447 120.400 -0.023 0.000 2.398 10 D HA 0.001 4.626 4.640 -0.026 0.000 0.210 10 D C 1.594 177.878 176.300 -0.027 0.000 1.094 10 D CA 0.280 54.267 54.000 -0.022 0.000 0.839 10 D CB 0.419 41.206 40.800 -0.020 0.000 0.963 10 D HN 0.218 nan 8.370 nan 0.000 0.506 11 V N -0.689 119.205 119.914 -0.034 0.000 2.332 11 V HA -0.220 3.884 4.120 -0.026 0.000 0.248 11 V C 1.848 177.919 176.094 -0.037 0.000 1.055 11 V CA 1.306 63.582 62.300 -0.040 0.000 1.038 11 V CB -0.444 31.346 31.823 -0.055 0.000 0.651 11 V HN 0.027 nan 8.190 nan 0.000 0.450 12 L N 1.005 122.208 121.223 -0.034 0.000 2.131 12 L HA 0.026 4.350 4.340 -0.026 0.000 0.206 12 L C 2.470 179.330 176.870 -0.017 0.000 1.087 12 L CA 1.944 56.769 54.840 -0.026 0.000 0.767 12 L CB -1.341 40.706 42.059 -0.021 0.000 0.917 12 L HN 0.408 nan 8.230 nan 0.000 0.441 13 D N -0.210 120.180 120.400 -0.016 0.000 2.116 13 D HA -0.231 4.394 4.640 -0.026 0.000 0.193 13 D C 1.892 178.182 176.300 -0.017 0.000 0.998 13 D CA 1.436 55.427 54.000 -0.015 0.000 0.836 13 D CB 0.128 40.919 40.800 -0.015 0.000 0.951 13 D HN 0.473 nan 8.370 nan 0.000 0.449 14 E N 0.544 120.732 120.200 -0.020 0.000 2.072 14 E HA -0.145 4.189 4.350 -0.026 0.000 0.191 14 E C 2.286 178.875 176.600 -0.019 0.000 0.985 14 E CA 0.681 57.069 56.400 -0.020 0.000 0.801 14 E CB 0.012 29.699 29.700 -0.023 0.000 0.750 14 E HN 0.349 nan 8.360 nan 0.000 0.452 15 Q N 0.281 120.070 119.800 -0.019 0.000 2.083 15 Q HA -0.075 4.250 4.340 -0.026 0.000 0.198 15 Q C 2.278 178.276 176.000 -0.004 0.000 0.969 15 Q CA 0.842 56.636 55.803 -0.015 0.000 0.838 15 Q CB 0.016 28.741 28.738 -0.021 0.000 0.900 15 Q HN 0.281 nan 8.270 nan 0.000 0.436 16 L N 0.207 121.428 121.223 -0.003 0.000 2.141 16 L HA -0.131 4.194 4.340 -0.026 0.000 0.209 16 L C 2.451 179.319 176.870 -0.002 0.000 1.094 16 L CA 0.700 55.542 54.840 0.004 0.000 0.763 16 L CB -0.493 41.569 42.059 0.006 0.000 0.908 16 L HN 0.217 nan 8.230 nan 0.000 0.437 17 A N 0.377 123.190 122.820 -0.011 0.000 1.902 17 A HA -0.125 4.179 4.320 -0.026 0.000 0.217 17 A C 2.413 179.987 177.584 -0.017 0.000 1.181 17 A CA 1.712 53.739 52.037 -0.018 0.000 0.623 17 A CB -1.228 17.759 19.000 -0.021 0.000 0.818 17 A HN 0.422 nan 8.150 nan 0.000 0.443 18 G N -0.217 108.575 108.800 -0.014 0.000 2.418 18 G HA2 -0.178 3.767 3.960 -0.026 0.000 0.217 18 G HA3 -0.178 3.767 3.960 -0.026 0.000 0.217 18 G C 1.519 176.417 174.900 -0.004 0.000 1.158 18 G CA 1.195 46.285 45.100 -0.017 0.000 0.771 18 G HN 0.458 nan 8.290 nan 0.000 0.545 19 L N 1.227 122.469 121.223 0.031 0.000 2.012 19 L HA 0.016 4.340 4.340 -0.026 0.000 0.210 19 L C 3.141 180.075 176.870 0.107 0.000 1.073 19 L CA 2.356 57.260 54.840 0.106 0.000 0.748 19 L CB -0.531 41.578 42.059 0.083 0.000 0.891 19 L HN 0.247 nan 8.230 nan 0.000 0.431 20 A N -0.880 121.963 122.820 0.038 0.000 1.898 20 A HA -0.221 4.084 4.320 -0.026 0.000 0.216 20 A C 2.307 179.885 177.584 -0.009 0.000 1.181 20 A CA 1.886 53.931 52.037 0.014 0.000 0.620 20 A CB -0.502 18.485 19.000 -0.022 0.000 0.819 20 A HN 0.484 nan 8.150 nan 0.000 0.442 21 K N -0.330 120.051 120.400 -0.031 0.000 2.147 21 K HA -0.017 4.288 4.320 -0.026 0.000 0.205 21 K C 2.046 178.588 176.600 -0.096 0.000 1.049 21 K CA 1.052 57.307 56.287 -0.054 0.000 0.936 21 K CB -0.222 32.247 32.500 -0.051 0.000 0.722 21 K HN 0.453 nan 8.250 nan 0.000 0.446 22 A N 0.503 123.231 122.820 -0.152 0.000 2.072 22 A HA -0.031 4.274 4.320 -0.026 0.000 0.216 22 A C 0.321 177.583 177.584 -0.537 0.000 1.156 22 A CA 0.626 52.447 52.037 -0.361 0.000 0.701 22 A CB 0.065 18.780 19.000 -0.475 0.000 0.816 22 A HN 0.198 nan 8.150 nan 0.000 0.458 23 H N -0.954 118.101 119.070 -0.024 0.000 2.675 23 H HA 0.242 4.779 4.556 -0.032 0.000 0.258 23 H C -2.231 173.083 175.328 -0.024 0.000 1.271 23 H CA -1.749 54.286 56.048 -0.022 0.000 1.462 23 H CB 0.948 30.698 29.762 -0.020 0.000 1.467 23 H HN 0.175 nan 8.280 nan 0.000 0.501 24 P HA -0.163 nan 4.420 nan 0.000 0.219 24 P C 1.667 178.984 177.300 0.029 0.000 1.146 24 P CA 1.170 64.282 63.100 0.020 0.000 0.808 24 P CB 0.321 32.021 31.700 0.001 0.000 0.779 25 S N -1.684 114.047 115.700 0.052 0.000 2.515 25 S HA -0.016 4.438 4.470 -0.026 0.000 0.231 25 S C 0.730 175.349 174.600 0.033 0.000 0.987 25 S CA 0.378 58.599 58.200 0.036 0.000 0.936 25 S CB -1.011 62.210 63.200 0.036 0.000 0.766 25 S HN 0.042 nan 8.310 nan 0.000 0.528 26 L N 1.269 122.517 121.223 0.043 0.000 2.331 26 L HA 0.528 4.852 4.340 -0.026 0.000 0.275 26 L C -0.480 176.386 176.870 -0.007 0.000 1.022 26 L CA -0.663 54.194 54.840 0.028 0.000 0.812 26 L CB 1.832 43.912 42.059 0.034 0.000 1.257 26 L HN -0.053 nan 8.230 nan 0.000 0.435 27 T N 2.992 117.525 114.554 -0.036 0.000 2.786 27 T HA 0.393 4.728 4.350 -0.026 0.000 0.283 27 T C -0.526 174.046 174.700 -0.214 0.000 0.992 27 T CA -0.369 61.630 62.100 -0.168 0.000 0.954 27 T CB 1.508 70.212 68.868 -0.273 0.000 0.934 27 T HN 0.235 nan 8.240 nan 0.000 0.440 28 L N 5.739 126.832 121.223 -0.217 0.000 2.278 28 L HA 0.328 4.653 4.340 -0.026 0.000 0.287 28 L C -0.110 176.561 176.870 -0.332 0.000 1.072 28 L CA -0.049 54.682 54.840 -0.183 0.000 0.819 28 L CB -0.132 41.865 42.059 -0.103 0.000 1.176 28 L HN 0.624 nan 8.230 nan 0.000 0.435 29 H N 4.398 123.275 119.070 -0.322 0.000 2.472 29 H HA 0.436 4.989 4.556 -0.004 0.000 0.335 29 H C -0.778 174.307 175.328 -0.404 0.000 1.136 29 H CA -0.510 55.255 56.048 -0.472 0.000 1.264 29 H CB 1.461 30.612 29.762 -1.019 0.000 1.486 29 H HN 0.621 nan 8.280 nan 0.000 0.517 30 Q N 0.455 120.169 119.800 -0.143 0.000 2.399 30 Q HA 0.155 4.480 4.340 -0.026 0.000 0.276 30 Q C -0.812 175.168 176.000 -0.035 0.000 1.098 30 Q CA -0.971 54.781 55.803 -0.085 0.000 0.827 30 Q CB 2.261 30.967 28.738 -0.054 0.000 1.386 30 Q HN 0.672 nan 8.270 nan 0.000 0.443 31 D N 1.414 121.815 120.400 0.000 0.000 2.927 31 D HA -0.107 4.517 4.640 -0.026 0.000 0.236 31 D C -2.307 174.040 176.300 0.078 0.000 1.163 31 D CA 0.055 54.075 54.000 0.034 0.000 0.801 31 D CB -0.098 40.716 40.800 0.023 0.000 0.975 31 D HN 0.298 nan 8.370 nan 0.000 0.413 32 P HA 0.388 nan 4.420 nan 0.000 0.281 32 P C -0.508 176.852 177.300 0.101 0.000 1.281 32 P CA -0.769 62.406 63.100 0.125 0.000 0.811 32 P CB 0.893 32.692 31.700 0.165 0.000 1.154 33 V N 1.985 121.950 119.914 0.084 0.000 2.432 33 V HA 0.311 4.415 4.120 -0.026 0.000 0.271 33 V C -0.226 175.951 176.094 0.138 0.000 1.046 33 V CA 0.251 62.562 62.300 0.019 0.000 0.945 33 V CB -0.826 31.010 31.823 0.022 0.000 0.992 33 V HN 0.655 nan 8.190 nan 0.000 0.471 34 Y N 2.761 123.120 120.300 0.098 0.000 2.670 34 Y HA 0.852 5.388 4.550 -0.022 0.000 0.334 34 Y C -1.126 174.870 175.900 0.161 0.000 1.185 34 Y CA -1.559 56.600 58.100 0.098 0.000 1.053 34 Y CB 1.496 39.987 38.460 0.052 0.000 1.298 34 Y HN 0.185 nan 8.280 nan 0.000 0.459 35 V N 1.727 121.844 119.914 0.337 0.000 2.604 35 V HA 0.832 4.937 4.120 -0.026 0.000 0.305 35 V C -0.319 175.960 176.094 0.308 0.000 1.043 35 V CA -0.061 62.384 62.300 0.243 0.000 0.888 35 V CB 1.593 33.498 31.823 0.138 0.000 0.995 35 V HN 1.103 nan 8.190 nan 0.000 0.429 36 T N 0.921 115.647 114.554 0.287 0.000 2.883 36 T HA 0.600 4.934 4.350 -0.026 0.000 0.296 36 T C -0.431 174.356 174.700 0.145 0.000 1.117 36 T CA -1.158 61.086 62.100 0.240 0.000 1.006 36 T CB 1.799 70.868 68.868 0.334 0.000 1.191 36 T HN 0.738 nan 8.240 nan 0.000 0.508 37 R N 1.082 121.645 120.500 0.106 0.000 2.623 37 R HA 0.477 4.801 4.340 -0.026 0.000 0.271 37 R C 1.453 177.796 176.300 0.071 0.000 1.043 37 R CA -0.021 56.120 56.100 0.069 0.000 1.083 37 R CB -0.058 30.272 30.300 0.051 0.000 0.974 37 R HN 0.827 nan 8.270 nan 0.000 0.436 38 A N 2.602 125.446 122.820 0.041 0.000 1.948 38 A HA -0.233 4.071 4.320 -0.026 0.000 0.220 38 A C 1.381 178.986 177.584 0.036 0.000 1.177 38 A CA 1.921 53.973 52.037 0.026 0.000 0.636 38 A CB -0.491 18.515 19.000 0.009 0.000 0.815 38 A HN 0.939 nan 8.150 nan 0.000 0.449 39 D N -0.462 119.959 120.400 0.036 0.000 2.340 39 D HA 0.368 4.992 4.640 -0.026 0.000 0.217 39 D C 0.653 176.976 176.300 0.039 0.000 1.081 39 D CA 0.481 54.500 54.000 0.031 0.000 0.842 39 D CB -0.513 40.299 40.800 0.020 0.000 0.934 39 D HN 0.386 nan 8.370 nan 0.000 0.511 40 A N 2.301 125.156 122.820 0.058 0.000 2.483 40 A HA 0.377 4.681 4.320 -0.026 0.000 0.238 40 A C -2.007 175.610 177.584 0.055 0.000 1.070 40 A CA -0.825 51.247 52.037 0.057 0.000 0.770 40 A CB -0.162 18.885 19.000 0.079 0.000 1.008 40 A HN 0.115 nan 8.150 nan 0.000 0.497 41 P HA 0.299 nan 4.420 nan 0.000 0.278 41 P C -0.835 176.470 177.300 0.008 0.000 1.238 41 P CA -0.209 62.897 63.100 0.009 0.000 0.794 41 P CB 0.960 32.653 31.700 -0.011 0.000 0.955 42 V N 2.606 122.522 119.914 0.004 0.000 2.348 42 V HA 0.357 4.461 4.120 -0.026 0.000 0.270 42 V C 0.955 177.046 176.094 -0.005 0.000 1.037 42 V CA -0.756 61.546 62.300 0.003 0.000 0.872 42 V CB 0.323 32.150 31.823 0.006 0.000 1.002 42 V HN 0.747 nan 8.190 nan 0.000 0.464 43 A N 4.076 126.893 122.820 -0.005 0.000 2.511 43 A HA 0.530 4.835 4.320 -0.026 0.000 0.242 43 A C 1.509 179.088 177.584 -0.009 0.000 1.069 43 A CA 0.603 52.634 52.037 -0.009 0.000 0.763 43 A CB -0.211 18.785 19.000 -0.007 0.000 1.001 43 A HN 2.138 nan 8.150 nan 0.000 0.498 44 G N 1.209 110.001 108.800 -0.013 0.000 2.148 44 G HA2 -0.229 3.715 3.960 -0.026 0.000 0.254 44 G HA3 -0.229 3.715 3.960 -0.026 0.000 0.254 44 G C 0.096 174.989 174.900 -0.010 0.000 0.981 44 G CA 0.971 46.064 45.100 -0.012 0.000 0.670 44 G HN 0.893 nan 8.290 nan 0.000 0.528 45 K N -0.447 119.946 120.400 -0.012 0.000 2.375 45 K HA 0.615 4.919 4.320 -0.026 0.000 0.249 45 K C 0.265 176.856 176.600 -0.016 0.000 0.942 45 K CA -1.030 55.251 56.287 -0.010 0.000 0.806 45 K CB 2.874 35.371 32.500 -0.005 0.000 1.227 45 K HN 0.035 nan 8.250 nan 0.000 0.430 46 V N 2.418 122.323 119.914 -0.015 0.000 2.617 46 V HA 0.049 4.153 4.120 -0.026 0.000 0.304 46 V C 0.283 176.369 176.094 -0.014 0.000 1.040 46 V CA -0.014 62.275 62.300 -0.018 0.000 1.149 46 V CB 0.608 32.425 31.823 -0.011 0.000 0.914 46 V HN 0.867 nan 8.190 nan 0.000 0.487 47 A N 6.094 128.902 122.820 -0.020 0.000 2.327 47 A HA 0.713 5.017 4.320 -0.026 0.000 0.283 47 A C -0.720 176.861 177.584 -0.004 0.000 1.127 47 A CA -0.411 51.618 52.037 -0.014 0.000 0.810 47 A CB 0.703 19.686 19.000 -0.028 0.000 1.066 47 A HN 0.711 nan 8.150 nan 0.000 0.492 48 L N 2.565 123.793 121.223 0.008 0.000 2.333 48 L HA 0.703 5.028 4.340 -0.026 0.000 0.280 48 L C -0.844 176.044 176.870 0.031 0.000 1.004 48 L CA -0.324 54.528 54.840 0.020 0.000 0.820 48 L CB 1.275 43.346 42.059 0.020 0.000 1.247 48 L HN 0.716 nan 8.230 nan 0.000 0.416 49 L N 3.581 124.828 121.223 0.040 0.000 2.401 49 L HA 0.795 5.119 4.340 -0.026 0.000 0.266 49 L C -0.577 176.332 176.870 0.065 0.000 0.991 49 L CA 0.119 54.993 54.840 0.057 0.000 0.818 49 L CB 2.109 44.199 42.059 0.052 0.000 1.321 49 L HN 0.718 nan 8.230 nan 0.000 0.413 50 S N 1.616 117.338 115.700 0.037 0.000 2.903 50 S HA 1.031 5.486 4.470 -0.026 0.000 0.314 50 S C -0.717 173.839 174.600 -0.073 0.000 1.177 50 S CA -0.018 58.120 58.200 -0.102 0.000 0.859 50 S CB 1.935 64.957 63.200 -0.297 0.000 1.265 50 S HN 1.138 nan 8.310 nan 0.000 0.584 51 G N -1.156 107.415 108.800 -0.381 0.000 2.321 51 G HA2 0.540 4.484 3.960 -0.026 0.000 0.298 51 G HA3 0.540 4.484 3.960 -0.026 0.000 0.298 51 G C -0.435 174.558 174.900 0.155 0.000 1.385 51 G CA 0.280 45.375 45.100 -0.009 0.000 0.856 51 G HN 1.594 nan 8.290 nan 0.000 0.584 52 G N -1.808 107.216 108.800 0.373 0.000 2.317 52 G HA2 0.690 4.635 3.960 -0.026 0.000 0.293 52 G HA3 0.690 4.635 3.960 -0.026 0.000 0.293 52 G C 0.258 175.398 174.900 0.400 0.000 1.287 52 G CA 0.425 45.786 45.100 0.435 0.000 0.850 52 G HN 1.926 nan 8.290 nan 0.000 0.515 53 G N -0.229 108.828 108.800 0.427 0.000 2.614 53 G HA2 0.473 4.418 3.960 -0.026 0.000 0.239 53 G HA3 0.473 4.418 3.960 -0.026 0.000 0.239 53 G C 0.537 175.559 174.900 0.202 0.000 1.240 53 G CA 0.880 46.174 45.100 0.323 0.000 0.842 53 G HN 1.045 nan 8.290 nan 0.000 0.584 54 S N -0.987 114.748 115.700 0.058 0.000 2.624 54 S HA 0.542 4.997 4.470 -0.026 0.000 0.263 54 S C 1.322 175.763 174.600 -0.266 0.000 1.287 54 S CA 0.695 58.863 58.200 -0.054 0.000 0.990 54 S CB 1.255 64.424 63.200 -0.051 0.000 0.950 54 S HN 1.959 nan 8.310 nan 0.000 0.561 55 G N 0.367 109.010 108.800 -0.262 0.000 2.163 55 G HA2 -0.160 3.785 3.960 -0.026 0.000 0.213 55 G HA3 -0.160 3.785 3.960 -0.026 0.000 0.213 55 G C 0.124 174.907 174.900 -0.195 0.000 0.991 55 G CA -0.109 44.822 45.100 -0.281 0.000 0.653 55 G HN 0.749 nan 8.290 nan 0.000 0.518 56 H N 0.386 119.526 119.070 0.117 0.000 2.784 56 H HA 0.281 4.821 4.556 -0.027 0.000 0.273 56 H C 0.621 175.964 175.328 0.024 0.000 1.112 56 H CA 0.158 56.242 56.048 0.060 0.000 1.162 56 H CB 0.452 30.220 29.762 0.011 0.000 1.586 56 H HN 0.496 nan 8.280 nan 0.000 0.548 57 E N 3.140 123.382 120.200 0.069 0.000 2.608 57 E HA -0.054 4.280 4.350 -0.026 0.000 0.259 57 E C -1.392 175.206 176.600 -0.003 0.000 0.951 57 E CA -0.684 55.723 56.400 0.011 0.000 0.945 57 E CB 0.670 30.361 29.700 -0.016 0.000 0.916 57 E HN 0.242 nan 8.360 nan 0.000 0.477 58 P HA -0.085 nan 4.420 nan 0.000 0.245 58 P C -0.008 177.168 177.300 -0.206 0.000 1.212 58 P CA 0.508 63.493 63.100 -0.191 0.000 0.774 58 P CB 0.377 31.861 31.700 -0.360 0.000 0.999 59 M N 0.787 120.401 119.600 0.023 0.000 2.188 59 M HA 0.075 4.540 4.480 -0.026 0.000 0.354 59 M C 0.887 177.203 176.300 0.026 0.000 1.342 59 M CA 0.086 55.422 55.300 0.059 0.000 1.117 59 M CB 0.444 33.042 32.600 -0.003 0.000 1.670 59 M HN -0.021 nan 8.290 nan 0.000 0.466 60 H N 2.673 121.868 119.070 0.209 0.000 2.729 60 H HA 0.062 4.602 4.556 -0.027 0.000 0.263 60 H C 1.751 177.156 175.328 0.128 0.000 0.961 60 H CA 0.507 56.706 56.048 0.251 0.000 1.217 60 H CB 0.339 30.244 29.762 0.238 0.000 1.447 60 H HN 0.809 nan 8.280 nan 0.000 0.496 61 C N 0.942 120.341 119.300 0.164 0.000 2.410 61 C HA -0.082 4.362 4.460 -0.026 0.000 0.281 61 C C 2.849 177.786 174.990 -0.089 0.000 1.318 61 C CA 1.222 60.275 59.018 0.058 0.000 1.776 61 C CB -1.390 26.378 27.740 0.048 0.000 1.942 61 C HN 0.649 nan 8.230 nan 0.000 0.508 62 G N -1.596 107.048 108.800 -0.260 0.000 2.559 62 G HA2 -0.138 3.807 3.960 -0.026 0.000 0.216 62 G HA3 -0.138 3.807 3.960 -0.026 0.000 0.216 62 G C 0.873 175.467 174.900 -0.510 0.000 1.126 62 G CA 0.404 45.226 45.100 -0.463 0.000 0.778 62 G HN 0.708 nan 8.290 nan 0.000 0.543 63 Y N -0.212 120.096 120.300 0.013 0.000 2.636 63 Y HA 0.446 4.981 4.550 -0.026 0.000 0.260 63 Y C 0.654 176.551 175.900 -0.004 0.000 1.177 63 Y CA -0.918 57.183 58.100 0.001 0.000 1.209 63 Y CB 0.504 38.987 38.460 0.039 0.000 1.166 63 Y HN -0.018 nan 8.280 nan 0.000 0.531 64 I N 1.268 121.885 120.570 0.079 0.000 2.352 64 I HA 0.528 4.683 4.170 -0.026 0.000 0.290 64 I C 0.692 176.823 176.117 0.023 0.000 1.036 64 I CA 0.260 61.597 61.300 0.062 0.000 1.336 64 I CB 0.652 38.685 38.000 0.056 0.000 1.407 64 I HN 0.311 nan 8.210 nan 0.000 0.497 65 G N 4.828 113.644 108.800 0.027 0.000 2.341 65 G HA2 0.039 3.983 3.960 -0.026 0.000 0.293 65 G HA3 0.039 3.983 3.960 -0.026 0.000 0.293 65 G C -1.482 173.425 174.900 0.011 0.000 1.298 65 G CA -0.868 44.243 45.100 0.019 0.000 0.868 65 G HN 0.528 nan 8.290 nan 0.000 0.540 66 Q N -0.069 119.747 119.800 0.028 0.000 2.286 66 Q HA 0.392 4.717 4.340 -0.026 0.000 0.290 66 Q C 1.410 177.378 176.000 -0.054 0.000 1.049 66 Q CA 1.808 57.624 55.803 0.021 0.000 0.923 66 Q CB 0.118 28.914 28.738 0.096 0.000 1.183 66 Q HN 2.430 nan 8.270 nan 0.000 0.383 67 G N 2.808 111.570 108.800 -0.063 0.000 2.179 67 G HA2 -0.301 3.643 3.960 -0.026 0.000 0.260 67 G HA3 -0.301 3.643 3.960 -0.026 0.000 0.260 67 G C -0.102 174.728 174.900 -0.117 0.000 0.977 67 G CA 0.602 45.634 45.100 -0.114 0.000 0.641 67 G HN 0.640 nan 8.290 nan 0.000 0.533 68 M N -1.343 118.214 119.600 -0.072 0.000 2.363 68 M HA 0.663 5.128 4.480 -0.026 0.000 0.331 68 M C -0.261 176.044 176.300 0.010 0.000 1.813 68 M CA -0.596 54.679 55.300 -0.041 0.000 1.515 68 M CB 0.445 33.023 32.600 -0.037 0.000 2.272 68 M HN 0.002 nan 8.290 nan 0.000 0.852 69 L N 1.171 122.427 121.223 0.055 0.000 2.426 69 L HA 0.193 4.518 4.340 -0.026 0.000 0.271 69 L C 0.805 177.710 176.870 0.058 0.000 1.169 69 L CA -0.296 54.586 54.840 0.071 0.000 0.836 69 L CB 0.969 43.102 42.059 0.124 0.000 1.112 69 L HN 0.681 nan 8.230 nan 0.000 0.465 70 S N 0.871 116.600 115.700 0.048 0.000 2.446 70 S HA 0.165 4.620 4.470 -0.026 0.000 0.225 70 S C 0.592 175.233 174.600 0.068 0.000 1.016 70 S CA 0.590 58.817 58.200 0.046 0.000 0.943 70 S CB 0.315 63.531 63.200 0.025 0.000 0.786 70 S HN 0.899 nan 8.310 nan 0.000 0.508 71 G N -0.340 108.507 108.800 0.077 0.000 2.601 71 G HA2 0.647 4.592 3.960 -0.026 0.000 0.291 71 G HA3 0.647 4.592 3.960 -0.026 0.000 0.291 71 G C -2.040 172.927 174.900 0.111 0.000 1.456 71 G CA -0.098 45.066 45.100 0.107 0.000 0.804 71 G HN 0.385 nan 8.290 nan 0.000 0.499 72 A N -0.924 121.984 122.820 0.146 0.000 2.549 72 A HA 0.664 4.968 4.320 -0.026 0.000 0.297 72 A C -0.887 176.801 177.584 0.173 0.000 1.061 72 A CA -0.493 51.632 52.037 0.148 0.000 0.690 72 A CB 1.347 20.462 19.000 0.191 0.000 1.287 72 A HN 1.421 nan 8.150 nan 0.000 0.402 73 C N 3.731 123.124 119.300 0.155 0.000 2.250 73 C HA 0.608 5.052 4.460 -0.026 0.000 0.319 73 C C -2.355 172.742 174.990 0.179 0.000 1.124 73 C CA -1.129 57.981 59.018 0.154 0.000 1.527 73 C CB 0.226 28.002 27.740 0.061 0.000 2.001 73 C HN 0.641 nan 8.230 nan 0.000 0.435 74 P HA 0.372 nan 4.420 nan 0.000 0.278 74 P C 0.106 177.490 177.300 0.141 0.000 1.238 74 P CA 0.641 63.844 63.100 0.173 0.000 0.794 74 P CB 1.406 33.188 31.700 0.137 0.000 0.955 75 G N 1.680 110.568 108.800 0.147 0.000 2.795 75 G HA2 0.308 4.252 3.960 -0.026 0.000 0.267 75 G HA3 0.308 4.252 3.960 -0.026 0.000 0.267 75 G C -0.295 174.652 174.900 0.079 0.000 1.362 75 G CA -0.500 44.668 45.100 0.113 0.000 1.048 75 G HN 0.386 nan 8.290 nan 0.000 0.547 76 E N -0.244 119.992 120.200 0.061 0.000 2.428 76 E HA 0.025 4.359 4.350 -0.026 0.000 0.257 76 E C 0.667 177.275 176.600 0.014 0.000 1.197 76 E CA -0.269 56.146 56.400 0.025 0.000 0.974 76 E CB 0.673 30.386 29.700 0.021 0.000 0.976 76 E HN 0.134 nan 8.360 nan 0.000 0.463 77 I N 2.105 122.634 120.570 -0.068 0.000 3.015 77 I HA -0.247 3.908 4.170 -0.026 0.000 0.309 77 I C 0.721 176.826 176.117 -0.020 0.000 1.229 77 I CA 0.692 61.873 61.300 -0.197 0.000 1.430 77 I CB -1.137 36.647 38.000 -0.359 0.000 1.347 77 I HN 0.495 nan 8.210 nan 0.000 0.544 78 F N 2.796 122.743 119.950 -0.005 0.000 3.093 78 F HA -0.255 4.256 4.527 -0.026 0.000 0.283 78 F C 0.740 176.637 175.800 0.161 0.000 0.848 78 F CA 0.612 58.716 58.000 0.173 0.000 1.059 78 F CB -2.709 36.413 39.000 0.203 0.000 1.191 78 F HN 0.468 nan 8.300 nan 0.000 0.514 79 T N -0.901 113.816 114.554 0.272 0.000 2.841 79 T HA 0.438 4.773 4.350 -0.026 0.000 0.285 79 T C 0.075 174.884 174.700 0.181 0.000 0.991 79 T CA -0.262 61.939 62.100 0.169 0.000 0.966 79 T CB 2.325 71.258 68.868 0.108 0.000 0.962 79 T HN 0.236 nan 8.240 nan 0.000 0.438 80 S N 4.263 120.067 115.700 0.174 0.000 2.558 80 S HA 0.147 4.601 4.470 -0.026 0.000 0.287 80 S C -2.028 172.662 174.600 0.150 0.000 1.321 80 S CA -0.850 57.475 58.200 0.209 0.000 1.048 80 S CB -0.004 63.325 63.200 0.215 0.000 0.844 80 S HN 0.458 nan 8.310 nan 0.000 0.512 81 P HA 0.164 nan 4.420 nan 0.000 0.272 81 P C -0.235 177.056 177.300 -0.014 0.000 1.230 81 P CA -0.345 62.788 63.100 0.055 0.000 0.788 81 P CB 0.124 31.841 31.700 0.027 0.000 0.949 82 T N -1.309 113.233 114.554 -0.020 0.000 2.882 82 T HA 0.245 4.579 4.350 -0.026 0.000 0.287 82 T C -1.819 172.828 174.700 -0.089 0.000 1.014 82 T CA -1.774 60.305 62.100 -0.036 0.000 1.049 82 T CB -0.088 68.774 68.868 -0.010 0.000 1.001 82 T HN 0.180 nan 8.240 nan 0.000 0.525 83 P HA -0.151 nan 4.420 nan 0.000 0.217 83 P C 1.436 178.700 177.300 -0.061 0.000 1.148 83 P CA 1.175 64.213 63.100 -0.102 0.000 0.828 83 P CB -0.038 31.621 31.700 -0.069 0.000 0.783 84 D N 0.414 120.789 120.400 -0.040 0.000 2.117 84 D HA -0.203 4.422 4.640 -0.026 0.000 0.197 84 D C 1.445 177.763 176.300 0.031 0.000 0.987 84 D CA 1.432 55.432 54.000 -0.000 0.000 0.829 84 D CB -0.695 40.103 40.800 -0.004 0.000 0.961 84 D HN 0.195 nan 8.370 nan 0.000 0.460 85 K N 0.320 120.720 120.400 -0.000 0.000 2.026 85 K HA -0.034 4.270 4.320 -0.026 0.000 0.208 85 K C 2.598 179.099 176.600 -0.166 0.000 1.048 85 K CA 1.048 57.334 56.287 -0.002 0.000 0.929 85 K CB -0.074 32.446 32.500 0.035 0.000 0.713 85 K HN 0.258 nan 8.250 nan 0.000 0.439 86 I N 0.349 120.805 120.570 -0.190 0.000 2.202 86 I HA -0.255 3.899 4.170 -0.026 0.000 0.242 86 I C 2.331 178.324 176.117 -0.206 0.000 1.091 86 I CA 1.058 62.192 61.300 -0.277 0.000 1.368 86 I CB -0.334 37.380 38.000 -0.478 0.000 1.058 86 I HN 0.016 nan 8.210 nan 0.000 0.410 87 F N 2.216 122.024 119.950 -0.238 0.000 2.043 87 F HA -0.274 4.239 4.527 -0.025 0.000 0.297 87 F C 2.631 178.292 175.800 -0.230 0.000 1.121 87 F CA 1.887 59.772 58.000 -0.193 0.000 1.199 87 F CB -0.183 38.734 39.000 -0.139 0.000 0.968 87 F HN 0.003 nan 8.300 nan 0.000 0.478 88 E N -0.373 119.757 120.200 -0.117 0.000 2.077 88 E HA -0.253 4.081 4.350 -0.026 0.000 0.193 88 E C 2.507 178.687 176.600 -0.699 0.000 0.989 88 E CA 1.330 57.567 56.400 -0.273 0.000 0.800 88 E CB -1.415 28.259 29.700 -0.045 0.000 0.746 88 E HN 0.562 nan 8.360 nan 0.000 0.452 89 C N 1.125 119.783 119.300 -1.070 0.000 2.398 89 C HA -0.138 4.307 4.460 -0.026 0.000 0.276 89 C C 2.927 177.615 174.990 -0.504 0.000 1.222 89 C CA 1.461 59.831 59.018 -1.080 0.000 1.746 89 C CB -1.017 26.269 27.740 -0.757 0.000 2.039 89 C HN 0.489 nan 8.230 nan 0.000 0.470 90 A N -0.163 122.412 122.820 -0.407 0.000 1.930 90 A HA -0.091 4.214 4.320 -0.026 0.000 0.217 90 A C 2.246 179.635 177.584 -0.325 0.000 1.175 90 A CA 1.873 53.727 52.037 -0.304 0.000 0.627 90 A CB -0.546 18.283 19.000 -0.285 0.000 0.815 90 A HN 0.597 nan 8.150 nan 0.000 0.443 91 M N -1.080 118.256 119.600 -0.441 0.000 2.159 91 M HA -0.147 4.318 4.480 -0.026 0.000 0.263 91 M C 2.250 178.414 176.300 -0.228 0.000 1.063 91 M CA 1.720 56.799 55.300 -0.369 0.000 1.110 91 M CB -1.051 31.285 32.600 -0.440 0.000 1.374 91 M HN 0.552 nan 8.290 nan 0.000 0.411 92 Q N 0.674 120.334 119.800 -0.234 0.000 2.167 92 Q HA -0.084 4.240 4.340 -0.026 0.000 0.202 92 Q C 1.724 177.670 176.000 -0.089 0.000 0.970 92 Q CA 1.444 57.161 55.803 -0.144 0.000 0.855 92 Q CB -0.100 28.537 28.738 -0.168 0.000 0.911 92 Q HN 0.502 nan 8.270 nan 0.000 0.438 93 V N -2.907 116.942 119.914 -0.109 0.000 3.643 93 V HA 0.214 4.318 4.120 -0.026 0.000 0.280 93 V C 0.382 176.437 176.094 -0.064 0.000 1.351 93 V CA 0.065 62.330 62.300 -0.059 0.000 1.073 93 V CB -0.044 31.754 31.823 -0.042 0.000 0.863 93 V HN 0.054 nan 8.190 nan 0.000 0.436 94 D N 2.550 122.893 120.400 -0.095 0.000 2.472 94 D HA 0.217 4.842 4.640 -0.026 0.000 0.248 94 D C 1.184 177.447 176.300 -0.062 0.000 1.174 94 D CA 1.162 55.108 54.000 -0.089 0.000 0.883 94 D CB 1.273 42.004 40.800 -0.116 0.000 1.149 94 D HN 0.383 nan 8.370 nan 0.000 0.488 95 G N 2.153 110.923 108.800 -0.049 0.000 3.434 95 G HA2 0.398 4.343 3.960 -0.026 0.000 0.258 95 G HA3 0.398 4.343 3.960 -0.026 0.000 0.258 95 G C 1.067 175.944 174.900 -0.037 0.000 1.128 95 G CA 0.182 45.261 45.100 -0.035 0.000 0.792 95 G HN 0.872 nan 8.290 nan 0.000 0.539 96 G N 0.388 109.158 108.800 -0.049 0.000 2.217 96 G HA2 -0.230 3.715 3.960 -0.026 0.000 0.246 96 G HA3 -0.230 3.715 3.960 -0.026 0.000 0.246 96 G C 0.818 175.685 174.900 -0.055 0.000 0.990 96 G CA 0.397 45.468 45.100 -0.049 0.000 0.627 96 G HN 0.401 nan 8.290 nan 0.000 0.522 97 E N 0.677 120.843 120.200 -0.056 0.000 2.538 97 E HA 0.455 4.789 4.350 -0.026 0.000 0.207 97 E C 1.241 177.791 176.600 -0.084 0.000 1.002 97 E CA 0.817 57.181 56.400 -0.059 0.000 0.952 97 E CB 0.569 30.246 29.700 -0.039 0.000 1.031 97 E HN 1.811 nan 8.360 nan 0.000 0.476 98 G N 0.153 108.894 108.800 -0.099 0.000 2.612 98 G HA2 -0.148 3.796 3.960 -0.026 0.000 0.686 98 G HA3 -0.148 3.796 3.960 -0.026 0.000 0.686 98 G C -0.875 173.978 174.900 -0.079 0.000 1.274 98 G CA -0.579 44.450 45.100 -0.119 0.000 0.849 98 G HN 0.022 nan 8.290 nan 0.000 0.595 99 V N 0.710 120.583 119.914 -0.068 0.000 2.531 99 V HA 0.661 4.765 4.120 -0.026 0.000 0.301 99 V C -0.079 176.017 176.094 0.003 0.000 1.034 99 V CA -0.759 61.517 62.300 -0.039 0.000 0.865 99 V CB 1.577 33.363 31.823 -0.062 0.000 0.995 99 V HN 1.054 nan 8.190 nan 0.000 0.424 100 L N 6.339 127.574 121.223 0.021 0.000 2.264 100 L HA 0.582 4.906 4.340 -0.026 0.000 0.289 100 L C -0.565 176.345 176.870 0.066 0.000 1.044 100 L CA 0.143 55.015 54.840 0.053 0.000 0.807 100 L CB 0.994 43.078 42.059 0.042 0.000 1.192 100 L HN 0.534 nan 8.230 nan 0.000 0.425 101 L N 6.417 127.702 121.223 0.104 0.000 2.264 101 L HA 0.455 4.780 4.340 -0.026 0.000 0.289 101 L C -0.322 176.578 176.870 0.050 0.000 1.044 101 L CA -0.471 54.443 54.840 0.123 0.000 0.807 101 L CB 1.088 43.298 42.059 0.252 0.000 1.192 101 L HN 0.465 nan 8.230 nan 0.000 0.425 102 I N 5.246 125.795 120.570 -0.035 0.000 2.304 102 I HA 0.358 4.513 4.170 -0.026 0.000 0.291 102 I C -0.167 175.776 176.117 -0.290 0.000 1.018 102 I CA -0.215 61.034 61.300 -0.085 0.000 1.260 102 I CB 1.193 39.171 38.000 -0.037 0.000 1.390 102 I HN 0.509 nan 8.210 nan 0.000 0.475 103 I N 6.449 126.869 120.570 -0.251 0.000 2.418 103 I HA 0.313 4.468 4.170 -0.026 0.000 0.287 103 I C 0.084 176.102 176.117 -0.165 0.000 1.008 103 I CA -0.803 60.249 61.300 -0.414 0.000 1.104 103 I CB 1.523 39.322 38.000 -0.336 0.000 1.264 103 I HN 0.412 nan 8.210 nan 0.000 0.438 104 K N 3.550 123.895 120.400 -0.091 0.000 2.298 104 K HA 0.120 4.424 4.320 -0.026 0.000 0.280 104 K C 0.070 176.646 176.600 -0.039 0.000 1.032 104 K CA -0.501 55.801 56.287 0.025 0.000 0.958 104 K CB 0.504 33.153 32.500 0.247 0.000 0.978 104 K HN 0.371 nan 8.250 nan 0.000 0.472 105 N N 3.242 121.806 118.700 -0.228 0.000 2.605 105 N HA 0.012 4.737 4.740 -0.026 0.000 0.282 105 N C -1.690 173.471 175.510 -0.581 0.000 1.206 105 N CA 0.448 53.320 53.050 -0.297 0.000 1.074 105 N CB -0.257 38.081 38.487 -0.248 0.000 1.434 105 N HN 0.328 nan 8.380 nan 0.000 0.506 106 Y N -0.531 119.780 120.300 0.020 0.000 2.576 106 Y HA 0.271 4.806 4.550 -0.026 0.000 0.346 106 Y C 1.753 177.661 175.900 0.012 0.000 1.018 106 Y CA -1.030 57.079 58.100 0.015 0.000 1.050 106 Y CB 1.234 39.698 38.460 0.008 0.000 1.280 106 Y HN 0.101 nan 8.280 nan 0.000 0.474 107 T N 0.693 115.345 114.554 0.163 0.000 2.684 107 T HA -0.180 4.155 4.350 -0.026 0.000 0.267 107 T C 1.968 176.725 174.700 0.094 0.000 1.036 107 T CA 2.106 64.258 62.100 0.088 0.000 1.148 107 T CB -0.561 68.347 68.868 0.066 0.000 0.863 107 T HN 1.020 nan 8.240 nan 0.000 0.436 108 G N 1.332 110.199 108.800 0.112 0.000 2.404 108 G HA2 -0.194 3.750 3.960 -0.026 0.000 0.215 108 G HA3 -0.194 3.750 3.960 -0.026 0.000 0.215 108 G C 1.213 176.212 174.900 0.166 0.000 1.174 108 G CA 1.121 46.285 45.100 0.107 0.000 0.780 108 G HN 0.431 nan 8.290 nan 0.000 0.537 109 D N 0.640 121.180 120.400 0.233 0.000 2.092 109 D HA -0.108 4.517 4.640 -0.026 0.000 0.193 109 D C 2.522 179.013 176.300 0.318 0.000 0.994 109 D CA 0.606 54.809 54.000 0.338 0.000 0.828 109 D CB -0.101 40.889 40.800 0.316 0.000 0.963 109 D HN 0.164 nan 8.370 nan 0.000 0.450 110 I N 0.406 121.078 120.570 0.169 0.000 2.118 110 I HA -0.209 3.946 4.170 -0.026 0.000 0.241 110 I C 2.407 178.572 176.117 0.081 0.000 1.070 110 I CA 0.841 62.191 61.300 0.084 0.000 1.327 110 I CB -0.979 37.013 38.000 -0.014 0.000 1.034 110 I HN 0.116 nan 8.210 nan 0.000 0.405 111 L N 1.639 122.899 121.223 0.061 0.000 1.990 111 L HA -0.250 4.074 4.340 -0.026 0.000 0.213 111 L C 2.205 179.120 176.870 0.074 0.000 1.072 111 L CA 2.049 56.912 54.840 0.039 0.000 0.755 111 L CB -0.993 41.085 42.059 0.032 0.000 0.889 111 L HN 0.237 nan 8.230 nan 0.000 0.432 112 N N -0.925 117.840 118.700 0.108 0.000 2.120 112 N HA -0.171 4.554 4.740 -0.026 0.000 0.188 112 N C 1.847 177.364 175.510 0.013 0.000 1.024 112 N CA 1.722 54.803 53.050 0.050 0.000 0.852 112 N CB -0.473 38.032 38.487 0.030 0.000 1.003 112 N HN 0.383 nan 8.380 nan 0.000 0.424 113 F N 1.757 121.742 119.950 0.058 0.000 2.259 113 F HA 0.032 4.542 4.527 -0.027 0.000 0.298 113 F C 2.316 178.186 175.800 0.117 0.000 1.088 113 F CA 0.714 58.759 58.000 0.075 0.000 1.358 113 F CB -0.002 39.047 39.000 0.081 0.000 1.040 113 F HN 0.052 nan 8.300 nan 0.000 0.505 114 E N -0.522 119.847 120.200 0.281 0.000 2.072 114 E HA -0.152 4.183 4.350 -0.026 0.000 0.191 114 E C 2.110 178.880 176.600 0.283 0.000 0.985 114 E CA 1.735 58.332 56.400 0.329 0.000 0.801 114 E CB -0.301 29.386 29.700 -0.021 0.000 0.750 114 E HN 0.307 nan 8.360 nan 0.000 0.452 115 T N 1.105 115.740 114.554 0.135 0.000 2.708 115 T HA -0.166 4.168 4.350 -0.026 0.000 0.266 115 T C 2.035 176.750 174.700 0.025 0.000 1.037 115 T CA 1.319 63.462 62.100 0.071 0.000 1.146 115 T CB -0.243 68.641 68.868 0.028 0.000 0.865 115 T HN 0.235 nan 8.240 nan 0.000 0.435 116 A N 1.267 124.092 122.820 0.008 0.000 1.933 116 A HA -0.128 4.176 4.320 -0.026 0.000 0.218 116 A C 2.548 180.135 177.584 0.005 0.000 1.175 116 A CA 2.045 54.089 52.037 0.012 0.000 0.628 116 A CB -1.250 17.712 19.000 -0.063 0.000 0.814 116 A HN 0.477 nan 8.150 nan 0.000 0.444 117 T N 0.092 114.621 114.554 -0.042 0.000 2.708 117 T HA -0.155 4.180 4.350 -0.026 0.000 0.266 117 T C 1.766 176.146 174.700 -0.534 0.000 1.037 117 T CA 1.708 63.655 62.100 -0.255 0.000 1.146 117 T CB -0.284 68.426 68.868 -0.263 0.000 0.865 117 T HN 0.671 nan 8.240 nan 0.000 0.435 118 E N 0.764 120.670 120.200 -0.490 0.000 2.077 118 E HA -0.057 4.277 4.350 -0.026 0.000 0.193 118 E C 2.298 178.822 176.600 -0.127 0.000 0.989 118 E CA 0.826 56.952 56.400 -0.457 0.000 0.800 118 E CB -0.318 29.272 29.700 -0.184 0.000 0.746 118 E HN 0.402 nan 8.360 nan 0.000 0.452 119 L N 0.672 121.871 121.223 -0.040 0.000 2.042 119 L HA -0.222 4.103 4.340 -0.026 0.000 0.210 119 L C 2.486 179.504 176.870 0.246 0.000 1.076 119 L CA 0.918 55.782 54.840 0.040 0.000 0.749 119 L CB -0.339 41.689 42.059 -0.053 0.000 0.893 119 L HN 0.185 nan 8.230 nan 0.000 0.432 120 L N -1.148 120.211 121.223 0.226 0.000 2.027 120 L HA -0.261 4.063 4.340 -0.026 0.000 0.206 120 L C 2.647 179.561 176.870 0.073 0.000 1.074 120 L CA 1.392 56.312 54.840 0.133 0.000 0.745 120 L CB -0.632 41.390 42.059 -0.061 0.000 0.898 120 L HN 0.304 nan 8.230 nan 0.000 0.433 121 H N -0.139 118.892 119.070 -0.065 0.000 2.352 121 H HA -0.228 4.312 4.556 -0.026 0.000 0.299 121 H C 1.763 177.141 175.328 0.083 0.000 1.097 121 H CA 2.141 58.209 56.048 0.034 0.000 1.311 121 H CB 0.027 29.852 29.762 0.105 0.000 1.377 121 H HN 0.252 nan 8.280 nan 0.000 0.504 122 D N -0.909 119.573 120.400 0.137 0.000 2.264 122 D HA -0.062 4.563 4.640 -0.026 0.000 0.208 122 D C 1.290 177.615 176.300 0.042 0.000 0.966 122 D CA 1.211 55.264 54.000 0.088 0.000 0.864 122 D CB 0.081 40.945 40.800 0.107 0.000 0.933 122 D HN 0.301 nan 8.370 nan 0.000 0.499 123 S N -1.044 114.703 115.700 0.079 0.000 2.660 123 S HA 0.302 4.756 4.470 -0.026 0.000 0.227 123 S C 1.422 176.020 174.600 -0.003 0.000 0.948 123 S CA 0.365 58.613 58.200 0.081 0.000 0.948 123 S CB 0.570 63.904 63.200 0.224 0.000 0.779 123 S HN 0.409 nan 8.310 nan 0.000 0.487 124 G N 1.100 109.860 108.800 -0.067 0.000 2.162 124 G HA2 -0.262 3.682 3.960 -0.026 0.000 0.260 124 G HA3 -0.262 3.682 3.960 -0.026 0.000 0.260 124 G C 0.124 174.962 174.900 -0.104 0.000 0.976 124 G CA 0.120 45.157 45.100 -0.104 0.000 0.655 124 G HN 0.457 nan 8.290 nan 0.000 0.533 125 V N 0.921 120.777 119.914 -0.096 0.000 2.488 125 V HA 0.341 4.446 4.120 -0.026 0.000 0.277 125 V C 0.962 177.007 176.094 -0.081 0.000 1.046 125 V CA -0.184 62.052 62.300 -0.107 0.000 0.986 125 V CB 1.545 33.280 31.823 -0.146 0.000 0.989 125 V HN 0.415 nan 8.190 nan 0.000 0.475 126 K N 4.208 124.535 120.400 -0.122 0.000 2.349 126 K HA 0.500 4.804 4.320 -0.026 0.000 0.288 126 K C -0.960 175.551 176.600 -0.148 0.000 1.058 126 K CA -0.056 56.114 56.287 -0.195 0.000 0.953 126 K CB 0.979 33.270 32.500 -0.350 0.000 0.997 126 K HN 0.519 nan 8.250 nan 0.000 0.477 127 V N 3.175 123.076 119.914 -0.021 0.000 3.012 127 V HA 0.558 4.662 4.120 -0.026 0.000 0.307 127 V C -1.188 175.078 176.094 0.287 0.000 1.166 127 V CA -0.255 62.084 62.300 0.066 0.000 0.974 127 V CB 2.327 34.154 31.823 0.006 0.000 1.040 127 V HN 0.999 nan 8.190 nan 0.000 0.428 128 T N 2.747 117.452 114.554 0.252 0.000 2.681 128 T HA 0.802 5.137 4.350 -0.026 0.000 0.296 128 T C -0.834 174.028 174.700 0.269 0.000 1.157 128 T CA 0.338 62.648 62.100 0.350 0.000 1.025 128 T CB 1.978 71.076 68.868 0.383 0.000 1.441 128 T HN 1.236 nan 8.240 nan 0.000 0.504 129 T N -0.780 113.971 114.554 0.328 0.000 2.906 129 T HA 0.776 5.111 4.350 -0.026 0.000 0.295 129 T C -1.351 173.538 174.700 0.315 0.000 1.061 129 T CA -0.675 61.630 62.100 0.342 0.000 1.000 129 T CB 1.503 70.665 68.868 0.489 0.000 1.103 129 T HN 0.446 nan 8.240 nan 0.000 0.486 130 V N 2.039 122.094 119.914 0.236 0.000 2.525 130 V HA 0.515 4.619 4.120 -0.026 0.000 0.299 130 V C -0.446 175.771 176.094 0.204 0.000 1.034 130 V CA -0.783 61.639 62.300 0.204 0.000 0.863 130 V CB 1.853 33.718 31.823 0.071 0.000 0.999 130 V HN 0.930 nan 8.190 nan 0.000 0.423 131 V N 5.977 126.077 119.914 0.309 0.000 2.427 131 V HA 0.487 4.591 4.120 -0.026 0.000 0.286 131 V C -0.154 175.989 176.094 0.082 0.000 1.034 131 V CA -0.535 61.845 62.300 0.135 0.000 0.893 131 V CB 1.716 33.580 31.823 0.068 0.000 0.982 131 V HN 0.572 nan 8.190 nan 0.000 0.452 132 I N 5.253 125.828 120.570 0.009 0.000 2.321 132 I HA 0.433 4.588 4.170 -0.026 0.000 0.291 132 I C -0.162 175.919 176.117 -0.060 0.000 0.998 132 I CA -0.404 60.888 61.300 -0.014 0.000 1.227 132 I CB 1.472 39.464 38.000 -0.014 0.000 1.368 132 I HN 0.801 nan 8.210 nan 0.000 0.466 133 D N 4.555 124.925 120.400 -0.050 0.000 2.945 133 D HA 0.036 4.661 4.640 -0.026 0.000 0.340 133 D C 0.327 176.578 176.300 -0.081 0.000 1.240 133 D CA -0.368 53.587 54.000 -0.074 0.000 0.749 133 D CB 0.161 40.948 40.800 -0.022 0.000 1.217 133 D HN 0.492 nan 8.370 nan 0.000 0.514 134 D N -1.072 119.269 120.400 -0.098 0.000 2.289 134 D HA -0.107 4.518 4.640 -0.026 0.000 0.207 134 D C 0.140 176.375 176.300 -0.109 0.000 0.966 134 D CA -0.052 53.881 54.000 -0.112 0.000 0.868 134 D CB 0.003 40.745 40.800 -0.096 0.000 0.943 134 D HN 0.189 nan 8.370 nan 0.000 0.514 135 D N 1.535 121.867 120.400 -0.113 0.000 2.346 135 D HA -0.033 4.592 4.640 -0.026 0.000 0.260 135 D C 1.570 177.784 176.300 -0.142 0.000 1.252 135 D CA -0.194 53.739 54.000 -0.110 0.000 0.895 135 D CB 1.415 42.159 40.800 -0.093 0.000 1.097 135 D HN -0.011 nan 8.370 nan 0.000 0.489 136 V N 2.246 122.084 119.914 -0.126 0.000 3.510 136 V HA 0.276 4.381 4.120 -0.026 0.000 0.270 136 V C 0.829 176.846 176.094 -0.128 0.000 1.201 136 V CA 0.451 62.664 62.300 -0.144 0.000 1.166 136 V CB -0.868 30.907 31.823 -0.079 0.000 0.825 136 V HN 0.540 nan 8.190 nan 0.000 0.484 137 A N 0.689 123.440 122.820 -0.115 0.000 2.302 137 A HA 0.696 5.001 4.320 -0.026 0.000 0.295 137 A C -0.379 177.181 177.584 -0.040 0.000 1.235 137 A CA -0.231 51.760 52.037 -0.077 0.000 0.876 137 A CB 0.603 19.524 19.000 -0.132 0.000 1.133 137 A HN 0.537 nan 8.150 nan 0.000 0.533 138 V N 3.790 123.704 119.914 -0.000 0.000 2.577 138 V HA 0.272 4.376 4.120 -0.026 0.000 0.303 138 V C 0.189 176.353 176.094 0.117 0.000 1.042 138 V CA -0.891 61.456 62.300 0.078 0.000 0.872 138 V CB 1.779 33.607 31.823 0.009 0.000 0.998 138 V HN 0.982 nan 8.190 nan 0.000 0.423 139 K N 2.341 122.846 120.400 0.176 0.000 2.401 139 K HA 0.091 4.396 4.320 -0.026 0.000 0.278 139 K C -0.059 176.648 176.600 0.179 0.000 1.018 139 K CA -0.235 56.131 56.287 0.132 0.000 0.981 139 K CB 0.496 33.030 32.500 0.057 0.000 0.933 139 K HN 0.780 nan 8.250 nan 0.000 0.477 140 D N 2.816 123.279 120.400 0.104 0.000 2.498 140 D HA 0.043 4.667 4.640 -0.026 0.000 0.229 140 D C -0.919 175.438 176.300 0.096 0.000 1.188 140 D CA 0.191 54.243 54.000 0.086 0.000 1.028 140 D CB 0.029 40.859 40.800 0.051 0.000 1.087 140 D HN 0.506 nan 8.370 nan 0.000 0.510 141 S N 1.819 117.613 115.700 0.157 0.000 2.688 141 S HA 0.493 4.947 4.470 -0.026 0.000 0.275 141 S C -1.013 173.704 174.600 0.196 0.000 1.175 141 S CA -1.074 57.216 58.200 0.151 0.000 0.818 141 S CB 0.529 63.804 63.200 0.125 0.000 1.157 141 S HN 0.082 nan 8.310 nan 0.000 0.482 142 L N 3.028 124.341 121.223 0.149 0.000 2.361 142 L HA 0.633 4.957 4.340 -0.026 0.000 0.278 142 L C -0.431 176.585 176.870 0.243 0.000 1.113 142 L CA 0.958 55.876 54.840 0.130 0.000 0.849 142 L CB -0.801 41.304 42.059 0.076 0.000 1.155 142 L HN 0.828 nan 8.230 nan 0.000 0.452 143 Y N 2.451 122.752 120.300 0.002 0.000 2.770 143 Y HA 0.242 4.776 4.550 -0.026 0.000 0.387 143 Y C -0.146 175.757 175.900 0.005 0.000 1.254 143 Y CA -0.210 57.891 58.100 0.002 0.000 1.831 143 Y CB -0.436 38.024 38.460 0.001 0.000 1.478 143 Y HN 0.611 nan 8.280 nan 0.000 0.604 144 T N 0.172 114.355 114.554 -0.619 0.000 5.442 144 T HA 0.003 4.338 4.350 -0.026 0.000 0.270 144 T C 1.187 175.850 174.700 -0.062 0.000 2.203 144 T CA 0.372 62.393 62.100 -0.132 0.000 3.762 144 T CB -1.684 67.219 68.868 0.059 0.000 0.358 144 T HN 1.870 nan 8.240 nan 0.000 0.464 145 A N 2.673 125.559 122.820 0.110 0.000 2.209 145 A HA 0.603 4.908 4.320 -0.026 0.000 0.212 145 A C 2.039 179.639 177.584 0.026 0.000 1.158 145 A CA 1.771 53.892 52.037 0.140 0.000 0.742 145 A CB -1.355 17.818 19.000 0.289 0.000 0.790 145 A HN 2.182 nan 8.150 nan 0.000 0.472 146 G N -0.737 108.016 108.800 -0.078 0.000 2.553 146 G HA2 -0.229 3.716 3.960 -0.026 0.000 0.242 146 G HA3 -0.229 3.716 3.960 -0.026 0.000 0.242 146 G C -0.194 174.679 174.900 -0.045 0.000 1.277 146 G CA -0.080 44.994 45.100 -0.042 0.000 0.910 146 G HN 0.679 nan 8.290 nan 0.000 0.576 147 R N 0.439 120.902 120.500 -0.062 0.000 2.428 147 R HA 0.515 4.839 4.340 -0.026 0.000 0.294 147 R C 0.745 176.940 176.300 -0.175 0.000 1.000 147 R CA -0.719 55.296 56.100 -0.142 0.000 0.960 147 R CB 1.105 31.250 30.300 -0.258 0.000 1.076 147 R HN 0.554 nan 8.270 nan 0.000 0.475 148 R N 0.315 120.696 120.500 -0.198 0.000 2.641 148 R HA 0.152 4.477 4.340 -0.026 0.000 0.269 148 R C 0.464 176.570 176.300 -0.324 0.000 1.074 148 R CA -0.147 55.721 56.100 -0.386 0.000 1.133 148 R CB 0.557 30.776 30.300 -0.135 0.000 1.029 148 R HN 0.680 nan 8.270 nan 0.000 0.488 149 G N 1.000 109.525 108.800 -0.459 0.000 2.320 149 G HA2 0.432 4.377 3.960 -0.026 0.000 0.300 149 G HA3 0.432 4.377 3.960 -0.026 0.000 0.300 149 G C 0.115 175.030 174.900 0.026 0.000 1.126 149 G CA -0.490 44.521 45.100 -0.149 0.000 0.896 149 G HN 0.440 nan 8.290 nan 0.000 0.436 150 V N 0.547 120.457 119.914 -0.006 0.000 6.094 150 V HA 0.806 4.910 4.120 -0.026 0.000 0.284 150 V C 2.030 178.114 176.094 -0.018 0.000 1.600 150 V CA 0.253 62.549 62.300 -0.006 0.000 0.675 150 V CB 0.432 32.243 31.823 -0.019 0.000 1.453 150 V HN 0.762 nan 8.190 nan 0.000 0.402 151 A N 0.099 122.912 122.820 -0.011 0.000 2.076 151 A HA -0.176 4.129 4.320 -0.026 0.000 0.220 151 A C 1.803 179.384 177.584 -0.004 0.000 1.160 151 A CA 2.429 54.472 52.037 0.011 0.000 0.653 151 A CB -1.410 17.617 19.000 0.046 0.000 0.801 151 A HN 0.918 nan 8.150 nan 0.000 0.455 152 N N -0.197 118.492 118.700 -0.018 0.000 2.453 152 N HA -0.092 4.632 4.740 -0.026 0.000 0.183 152 N C 1.470 176.965 175.510 -0.025 0.000 1.041 152 N CA 1.621 54.654 53.050 -0.028 0.000 0.900 152 N CB -0.446 38.014 38.487 -0.045 0.000 0.961 152 N HN 0.444 nan 8.380 nan 0.000 0.443 153 T N -0.797 113.746 114.554 -0.017 0.000 2.699 153 T HA -0.132 4.202 4.350 -0.026 0.000 0.268 153 T C 1.924 176.599 174.700 -0.043 0.000 1.036 153 T CA 1.445 63.545 62.100 -0.001 0.000 1.147 153 T CB -0.423 68.471 68.868 0.043 0.000 0.862 153 T HN 0.027 nan 8.240 nan 0.000 0.446 154 V N 1.565 121.417 119.914 -0.104 0.000 2.343 154 V HA -0.122 3.983 4.120 -0.026 0.000 0.247 154 V C 2.505 178.510 176.094 -0.148 0.000 1.051 154 V CA 1.482 63.621 62.300 -0.268 0.000 1.036 154 V CB -0.752 30.901 31.823 -0.282 0.000 0.654 154 V HN 0.458 nan 8.190 nan 0.000 0.451 155 L N -0.757 120.453 121.223 -0.022 0.000 2.056 155 L HA -0.125 4.200 4.340 -0.026 0.000 0.207 155 L C 2.398 179.327 176.870 0.099 0.000 1.078 155 L CA 1.575 56.482 54.840 0.111 0.000 0.749 155 L CB -0.539 41.542 42.059 0.036 0.000 0.901 155 L HN 0.263 nan 8.230 nan 0.000 0.433 156 I N -0.090 120.496 120.570 0.028 0.000 2.252 156 I HA -0.250 3.904 4.170 -0.026 0.000 0.245 156 I C 2.453 178.579 176.117 0.014 0.000 1.102 156 I CA 1.232 62.546 61.300 0.023 0.000 1.385 156 I CB -0.273 37.731 38.000 0.006 0.000 1.064 156 I HN 0.290 nan 8.210 nan 0.000 0.414 157 E N 0.811 121.001 120.200 -0.016 0.000 2.085 157 E HA -0.306 4.028 4.350 -0.026 0.000 0.194 157 E C 2.068 178.640 176.600 -0.046 0.000 0.994 157 E CA 1.434 57.816 56.400 -0.030 0.000 0.801 157 E CB -0.046 29.619 29.700 -0.058 0.000 0.743 157 E HN 0.220 nan 8.360 nan 0.000 0.453 158 K N 1.236 121.598 120.400 -0.064 0.000 2.057 158 K HA -0.108 4.196 4.320 -0.026 0.000 0.206 158 K C 1.836 178.429 176.600 -0.012 0.000 1.050 158 K CA 1.179 57.412 56.287 -0.089 0.000 0.935 158 K CB -0.267 32.150 32.500 -0.140 0.000 0.715 158 K HN 0.086 nan 8.250 nan 0.000 0.439 159 L N -0.164 121.106 121.223 0.078 0.000 2.095 159 L HA -0.054 4.271 4.340 -0.026 0.000 0.204 159 L C 2.247 179.146 176.870 0.048 0.000 1.080 159 L CA 0.580 55.482 54.840 0.103 0.000 0.759 159 L CB -0.317 41.828 42.059 0.143 0.000 0.914 159 L HN -0.046 nan 8.230 nan 0.000 0.439 160 V N 0.201 120.132 119.914 0.029 0.000 2.548 160 V HA -0.133 3.971 4.120 -0.026 0.000 0.249 160 V C 2.573 178.669 176.094 0.004 0.000 1.055 160 V CA 1.790 64.098 62.300 0.014 0.000 1.065 160 V CB -1.008 30.822 31.823 0.011 0.000 0.681 160 V HN 0.549 nan 8.190 nan 0.000 0.462 161 G N -0.235 108.560 108.800 -0.009 0.000 2.408 161 G HA2 -0.169 3.776 3.960 -0.026 0.000 0.217 161 G HA3 -0.169 3.776 3.960 -0.026 0.000 0.217 161 G C 1.752 176.634 174.900 -0.030 0.000 1.150 161 G CA 0.953 46.038 45.100 -0.024 0.000 0.776 161 G HN 0.582 nan 8.290 nan 0.000 0.542 162 A N 1.131 123.932 122.820 -0.032 0.000 1.930 162 A HA 0.321 4.626 4.320 -0.026 0.000 0.217 162 A C 2.796 180.379 177.584 -0.002 0.000 1.175 162 A CA 2.098 54.120 52.037 -0.024 0.000 0.627 162 A CB -0.711 18.282 19.000 -0.011 0.000 0.815 162 A HN 0.702 nan 8.150 nan 0.000 0.443 163 A N 0.051 122.876 122.820 0.008 0.000 1.877 163 A HA 0.146 4.450 4.320 -0.026 0.000 0.216 163 A C 2.536 180.123 177.584 0.005 0.000 1.186 163 A CA 2.169 54.213 52.037 0.011 0.000 0.620 163 A CB -1.153 17.856 19.000 0.014 0.000 0.822 163 A HN 1.095 nan 8.150 nan 0.000 0.443 164 A N -0.259 122.562 122.820 0.002 0.000 1.917 164 A HA -0.217 4.087 4.320 -0.026 0.000 0.219 164 A C 1.994 179.577 177.584 -0.002 0.000 1.182 164 A CA 2.356 54.392 52.037 -0.000 0.000 0.633 164 A CB -0.501 18.498 19.000 -0.001 0.000 0.819 164 A HN 0.593 nan 8.150 nan 0.000 0.448 165 E N -0.105 120.092 120.200 -0.005 0.000 2.107 165 E HA -0.140 4.194 4.350 -0.026 0.000 0.191 165 E C 2.101 178.702 176.600 0.001 0.000 0.982 165 E CA 1.273 57.670 56.400 -0.005 0.000 0.809 165 E CB -0.291 29.400 29.700 -0.015 0.000 0.756 165 E HN 0.554 nan 8.360 nan 0.000 0.459 166 R N -0.775 119.727 120.500 0.003 0.000 2.152 166 R HA -0.086 4.239 4.340 -0.026 0.000 0.232 166 R C 0.738 177.043 176.300 0.008 0.000 1.117 166 R CA 1.307 57.412 56.100 0.008 0.000 0.981 166 R CB -0.161 30.146 30.300 0.012 0.000 0.870 166 R HN 0.347 nan 8.270 nan 0.000 0.451 167 G N 0.546 109.349 108.800 0.005 0.000 2.141 167 G HA2 -0.165 3.780 3.960 -0.026 0.000 0.164 167 G HA3 -0.165 3.780 3.960 -0.026 0.000 0.164 167 G C -0.893 174.010 174.900 0.005 0.000 1.009 167 G CA -0.075 45.028 45.100 0.004 0.000 0.677 167 G HN 0.350 nan 8.290 nan 0.000 0.508 168 D N 1.339 121.743 120.400 0.006 0.000 2.382 168 D HA 0.472 5.096 4.640 -0.026 0.000 0.240 168 D C 1.401 177.705 176.300 0.007 0.000 1.146 168 D CA 0.802 54.807 54.000 0.008 0.000 0.897 168 D CB 1.092 41.898 40.800 0.009 0.000 1.197 168 D HN 0.554 nan 8.370 nan 0.000 0.432 169 S N 0.881 116.588 115.700 0.011 0.000 2.600 169 S HA 0.030 4.485 4.470 -0.026 0.000 0.265 169 S C 1.228 175.839 174.600 0.018 0.000 1.325 169 S CA -0.795 57.414 58.200 0.014 0.000 1.002 169 S CB 0.715 63.929 63.200 0.024 0.000 0.921 169 S HN 0.410 nan 8.310 nan 0.000 0.554 170 L N 0.906 122.140 121.223 0.017 0.000 2.013 170 L HA -0.141 4.183 4.340 -0.026 0.000 0.212 170 L C 1.751 178.662 176.870 0.069 0.000 1.073 170 L CA 2.209 57.066 54.840 0.028 0.000 0.753 170 L CB -1.179 40.874 42.059 -0.010 0.000 0.890 170 L HN 0.769 nan 8.230 nan 0.000 0.432 171 D N -0.332 120.127 120.400 0.099 0.000 2.117 171 D HA -0.127 4.497 4.640 -0.026 0.000 0.198 171 D C 2.219 178.535 176.300 0.027 0.000 0.982 171 D CA 1.519 55.571 54.000 0.085 0.000 0.828 171 D CB -0.357 40.497 40.800 0.090 0.000 0.967 171 D HN 0.503 nan 8.370 nan 0.000 0.464 172 A N 0.325 123.158 122.820 0.022 0.000 1.902 172 A HA -0.192 4.113 4.320 -0.026 0.000 0.217 172 A C 2.502 180.086 177.584 0.000 0.000 1.181 172 A CA 1.322 53.363 52.037 0.006 0.000 0.623 172 A CB -0.954 18.052 19.000 0.009 0.000 0.818 172 A HN 0.351 nan 8.150 nan 0.000 0.443 173 C N -1.179 118.125 119.300 0.007 0.000 2.446 173 C HA 0.092 4.536 4.460 -0.026 0.000 0.277 173 C C 3.330 178.316 174.990 -0.007 0.000 1.275 173 C CA 0.734 59.754 59.018 0.004 0.000 1.727 173 C CB -1.296 26.450 27.740 0.010 0.000 2.010 173 C HN 0.708 nan 8.230 nan 0.000 0.486 174 A N 0.730 123.546 122.820 -0.007 0.000 1.877 174 A HA -0.069 4.235 4.320 -0.026 0.000 0.216 174 A C 2.206 179.730 177.584 -0.100 0.000 1.186 174 A CA 2.491 54.503 52.037 -0.043 0.000 0.620 174 A CB -1.038 17.946 19.000 -0.026 0.000 0.822 174 A HN 0.616 nan 8.150 nan 0.000 0.443 175 E N -0.291 119.859 120.200 -0.083 0.000 2.085 175 E HA -0.161 4.174 4.350 -0.026 0.000 0.194 175 E C 1.994 178.551 176.600 -0.071 0.000 0.994 175 E CA 1.680 58.024 56.400 -0.094 0.000 0.801 175 E CB -0.974 28.689 29.700 -0.062 0.000 0.743 175 E HN 0.690 nan 8.360 nan 0.000 0.453 176 L N 0.690 121.889 121.223 -0.041 0.000 2.017 176 L HA 0.118 4.442 4.340 -0.026 0.000 0.208 176 L C 2.770 179.623 176.870 -0.028 0.000 1.073 176 L CA 2.591 57.417 54.840 -0.024 0.000 0.745 176 L CB -0.843 41.213 42.059 -0.005 0.000 0.894 176 L HN 0.314 nan 8.230 nan 0.000 0.432 177 G N -0.696 108.085 108.800 -0.032 0.000 2.440 177 G HA2 -0.280 3.664 3.960 -0.026 0.000 0.218 177 G HA3 -0.280 3.664 3.960 -0.026 0.000 0.218 177 G C 1.743 176.619 174.900 -0.039 0.000 1.154 177 G CA 0.962 46.046 45.100 -0.026 0.000 0.767 177 G HN 0.430 nan 8.290 nan 0.000 0.552 178 R N 0.096 120.542 120.500 -0.090 0.000 2.073 178 R HA 0.074 4.399 4.340 -0.026 0.000 0.229 178 R C 2.524 178.792 176.300 -0.053 0.000 1.120 178 R CA 1.220 57.258 56.100 -0.104 0.000 0.967 178 R CB -0.249 29.874 30.300 -0.295 0.000 0.862 178 R HN 0.349 nan 8.270 nan 0.000 0.436 179 K N 1.329 121.695 120.400 -0.055 0.000 2.026 179 K HA -0.135 4.170 4.320 -0.026 0.000 0.208 179 K C 1.992 178.574 176.600 -0.029 0.000 1.048 179 K CA 1.277 57.543 56.287 -0.035 0.000 0.929 179 K CB -0.072 32.410 32.500 -0.030 0.000 0.713 179 K HN 0.109 nan 8.250 nan 0.000 0.439 180 L N 0.992 122.199 121.223 -0.027 0.000 2.083 180 L HA -0.190 4.135 4.340 -0.026 0.000 0.209 180 L C 2.388 179.230 176.870 -0.047 0.000 1.083 180 L CA 1.307 56.130 54.840 -0.029 0.000 0.752 180 L CB -0.697 41.354 42.059 -0.014 0.000 0.899 180 L HN 0.349 nan 8.230 nan 0.000 0.433 181 N N 0.679 119.358 118.700 -0.034 0.000 2.137 181 N HA -0.223 4.501 4.740 -0.026 0.000 0.190 181 N C 1.450 176.918 175.510 -0.069 0.000 1.017 181 N CA 1.395 54.422 53.050 -0.038 0.000 0.859 181 N CB -0.128 38.367 38.487 0.012 0.000 1.002 181 N HN 0.207 nan 8.380 nan 0.000 0.428 182 N N 0.101 118.771 118.700 -0.051 0.000 2.571 182 N HA -0.009 4.716 4.740 -0.026 0.000 0.189 182 N C 0.250 175.698 175.510 -0.103 0.000 1.154 182 N CA 0.510 53.524 53.050 -0.060 0.000 0.907 182 N CB 0.251 38.725 38.487 -0.023 0.000 0.977 182 N HN 0.576 nan 8.380 nan 0.000 0.449 183 Q N -1.165 118.552 119.800 -0.139 0.000 2.113 183 Q HA 0.252 4.576 4.340 -0.026 0.000 0.225 183 Q C 0.276 176.161 176.000 -0.192 0.000 0.786 183 Q CA -0.213 55.526 55.803 -0.107 0.000 0.989 183 Q CB 1.630 30.348 28.738 -0.035 0.000 1.174 183 Q HN 0.067 nan 8.270 nan 0.000 0.470 184 G N 0.347 108.940 108.800 -0.344 0.000 2.461 184 G HA2 0.553 4.498 3.960 -0.026 0.000 0.323 184 G HA3 0.553 4.498 3.960 -0.026 0.000 0.323 184 G C -1.043 173.568 174.900 -0.482 0.000 1.229 184 G CA -0.184 44.758 45.100 -0.263 0.000 0.941 184 G HN 0.111 nan 8.290 nan 0.000 0.477 185 H N 0.541 119.580 119.070 -0.051 0.000 2.679 185 H HA 0.591 5.132 4.556 -0.025 0.000 0.360 185 H C -0.854 174.436 175.328 -0.063 0.000 1.105 185 H CA -0.557 55.451 56.048 -0.066 0.000 1.196 185 H CB 2.446 32.158 29.762 -0.084 0.000 1.636 185 H HN 0.441 nan 8.280 nan 0.000 0.531 186 S N 2.040 117.755 115.700 0.025 0.000 2.569 186 S HA 0.606 5.060 4.470 -0.026 0.000 0.280 186 S C -0.691 173.874 174.600 -0.058 0.000 1.111 186 S CA -0.659 57.532 58.200 -0.015 0.000 0.887 186 S CB 2.308 65.487 63.200 -0.034 0.000 1.095 186 S HN 0.575 nan 8.310 nan 0.000 0.476 187 I N 1.019 121.539 120.570 -0.083 0.000 2.692 187 I HA 0.736 4.890 4.170 -0.026 0.000 0.293 187 I C -0.525 175.453 176.117 -0.231 0.000 1.200 187 I CA 0.005 61.196 61.300 -0.182 0.000 1.036 187 I CB 1.727 39.604 38.000 -0.206 0.000 1.258 187 I HN 0.763 nan 8.210 nan 0.000 0.421 188 G N 6.494 115.105 108.800 -0.315 0.000 2.519 188 G HA2 0.717 4.661 3.960 -0.026 0.000 0.307 188 G HA3 0.717 4.661 3.960 -0.026 0.000 0.307 188 G C -1.476 173.154 174.900 -0.451 0.000 1.266 188 G CA -0.632 44.262 45.100 -0.343 0.000 0.970 188 G HN 0.802 nan 8.290 nan 0.000 0.481 189 I N -1.189 119.081 120.570 -0.501 0.000 2.892 189 I HA 0.951 5.106 4.170 -0.026 0.000 0.306 189 I C -0.204 175.787 176.117 -0.208 0.000 1.078 189 I CA -1.540 59.544 61.300 -0.359 0.000 1.032 189 I CB 2.469 40.287 38.000 -0.304 0.000 1.229 189 I HN 0.747 nan 8.210 nan 0.000 0.435 190 A N 4.768 127.547 122.820 -0.068 0.000 2.374 190 A HA 0.761 5.065 4.320 -0.026 0.000 0.305 190 A C -0.067 177.541 177.584 0.041 0.000 1.053 190 A CA -0.618 51.443 52.037 0.039 0.000 0.726 190 A CB 1.207 20.332 19.000 0.208 0.000 1.229 190 A HN 0.925 nan 8.150 nan 0.000 0.431 191 L N 1.670 122.890 121.223 -0.005 0.000 2.513 191 L HA 0.367 4.692 4.340 -0.026 0.000 0.222 191 L C 1.113 177.988 176.870 0.008 0.000 1.096 191 L CA 0.697 55.490 54.840 -0.079 0.000 0.857 191 L CB 0.373 42.296 42.059 -0.227 0.000 1.026 191 L HN 0.794 nan 8.230 nan 0.000 0.469 192 G N -0.376 108.448 108.800 0.040 0.000 2.742 192 G HA2 0.642 4.586 3.960 -0.026 0.000 0.296 192 G HA3 0.642 4.586 3.960 -0.026 0.000 0.296 192 G C -1.398 173.430 174.900 -0.120 0.000 1.436 192 G CA -0.136 44.954 45.100 -0.016 0.000 0.928 192 G HN -0.008 nan 8.290 nan 0.000 0.520 193 A N -0.271 122.298 122.820 -0.419 0.000 2.304 193 A HA 0.658 4.962 4.320 -0.026 0.000 0.271 193 A C 1.143 178.539 177.584 -0.313 0.000 1.091 193 A CA 0.105 51.699 52.037 -0.739 0.000 0.812 193 A CB -0.124 17.953 19.000 -1.538 0.000 1.056 193 A HN 1.981 nan 8.150 nan 0.000 0.489 194 C N -0.674 118.510 119.300 -0.194 0.000 2.480 194 C HA 0.793 5.237 4.460 -0.026 0.000 0.358 194 C C 0.418 175.363 174.990 -0.076 0.000 1.309 194 C CA -0.514 58.467 59.018 -0.062 0.000 2.465 194 C CB 0.172 27.957 27.740 0.075 0.000 2.379 194 C HN 0.749 nan 8.230 nan 0.000 0.642 195 T N 1.651 116.174 114.554 -0.052 0.000 2.809 195 T HA 0.504 4.839 4.350 -0.026 0.000 0.284 195 T C 0.030 174.688 174.700 -0.069 0.000 0.992 195 T CA -0.311 61.755 62.100 -0.056 0.000 0.957 195 T CB 1.135 69.966 68.868 -0.061 0.000 0.942 195 T HN 1.201 nan 8.240 nan 0.000 0.439 196 V N 3.378 123.250 119.914 -0.070 0.000 2.686 196 V HA 0.345 4.450 4.120 -0.026 0.000 0.295 196 V C -1.739 174.287 176.094 -0.114 0.000 1.055 196 V CA -1.511 60.700 62.300 -0.150 0.000 1.050 196 V CB 0.895 32.625 31.823 -0.156 0.000 0.984 196 V HN 0.499 nan 8.190 nan 0.000 0.482 197 P HA -0.124 nan 4.420 nan 0.000 0.216 197 P C 0.838 178.097 177.300 -0.068 0.000 1.154 197 P CA 2.410 65.454 63.100 -0.094 0.000 0.865 197 P CB 0.018 31.657 31.700 -0.102 0.000 0.789 198 A N -1.927 120.853 122.820 -0.067 0.000 3.019 198 A HA 0.526 4.831 4.320 -0.026 0.000 0.262 198 A C 1.302 178.867 177.584 -0.032 0.000 1.509 198 A CA 0.617 52.627 52.037 -0.044 0.000 1.159 198 A CB -1.083 17.893 19.000 -0.039 0.000 1.042 198 A HN 0.195 nan 8.150 nan 0.000 0.641 199 A N -1.061 121.738 122.820 -0.034 0.000 1.935 199 A HA 0.510 4.815 4.320 -0.026 0.000 0.202 199 A C 1.775 179.347 177.584 -0.021 0.000 1.772 199 A CA 0.965 52.989 52.037 -0.022 0.000 1.013 199 A CB -0.581 18.407 19.000 -0.021 0.000 1.077 199 A HN 1.887 nan 8.150 nan 0.000 0.565 200 G N -0.163 108.620 108.800 -0.027 0.000 2.162 200 G HA2 -0.263 3.682 3.960 -0.026 0.000 0.260 200 G HA3 -0.263 3.682 3.960 -0.026 0.000 0.260 200 G C 0.094 174.981 174.900 -0.023 0.000 0.976 200 G CA 1.412 46.498 45.100 -0.024 0.000 0.655 200 G HN 1.448 nan 8.290 nan 0.000 0.533 201 K N -1.236 119.149 120.400 -0.026 0.000 2.578 201 K HA 0.643 4.947 4.320 -0.026 0.000 0.269 201 K C -3.435 173.139 176.600 -0.043 0.000 0.941 201 K CA -1.914 54.355 56.287 -0.029 0.000 0.847 201 K CB 1.590 34.081 32.500 -0.016 0.000 1.397 201 K HN -0.016 nan 8.250 nan 0.000 0.422 202 P HA 0.116 nan 4.420 nan 0.000 0.272 202 P C 0.177 177.397 177.300 -0.133 0.000 1.230 202 P CA -0.483 62.538 63.100 -0.131 0.000 0.788 202 P CB 0.900 32.483 31.700 -0.195 0.000 0.949 203 S N 0.664 116.259 115.700 -0.175 0.000 2.400 203 S HA -0.139 4.316 4.470 -0.026 0.000 0.234 203 S C 0.659 175.300 174.600 0.067 0.000 1.049 203 S CA 1.614 59.782 58.200 -0.053 0.000 1.039 203 S CB -1.064 62.123 63.200 -0.022 0.000 0.856 203 S HN 0.683 nan 8.310 nan 0.000 0.465 204 F N -1.426 118.540 119.950 0.027 0.000 2.773 204 F HA 0.643 5.155 4.527 -0.026 0.000 0.314 204 F C -0.918 174.892 175.800 0.017 0.000 1.160 204 F CA -1.321 56.691 58.000 0.019 0.000 0.920 204 F CB 1.072 40.081 39.000 0.016 0.000 1.323 204 F HN -0.162 nan 8.300 nan 0.000 0.457 205 T N 0.782 115.509 114.554 0.288 0.000 2.932 205 T HA 0.809 5.144 4.350 -0.026 0.000 0.289 205 T C -1.662 173.186 174.700 0.248 0.000 1.039 205 T CA -0.760 61.451 62.100 0.186 0.000 1.024 205 T CB 2.147 71.071 68.868 0.093 0.000 1.090 205 T HN 0.725 nan 8.240 nan 0.000 0.496 206 L N 1.416 122.745 121.223 0.178 0.000 2.464 206 L HA 0.754 5.079 4.340 -0.026 0.000 0.266 206 L C 0.171 177.100 176.870 0.099 0.000 0.965 206 L CA -0.862 54.073 54.840 0.159 0.000 0.833 206 L CB 1.463 43.641 42.059 0.199 0.000 1.296 206 L HN 1.110 nan 8.230 nan 0.000 0.405 207 A N 2.057 124.929 122.820 0.086 0.000 2.366 207 A HA 0.430 4.735 4.320 -0.026 0.000 0.250 207 A C 1.157 178.790 177.584 0.082 0.000 1.099 207 A CA 0.581 52.662 52.037 0.074 0.000 0.794 207 A CB -0.339 18.702 19.000 0.068 0.000 1.056 207 A HN 0.987 nan 8.150 nan 0.000 0.499 208 D N -0.260 120.187 120.400 0.078 0.000 2.310 208 D HA -0.098 4.527 4.640 -0.026 0.000 0.212 208 D C 0.784 177.171 176.300 0.145 0.000 0.965 208 D CA 1.391 55.446 54.000 0.092 0.000 0.879 208 D CB -0.655 40.192 40.800 0.080 0.000 0.921 208 D HN 0.734 nan 8.370 nan 0.000 0.510 209 N N -0.921 117.864 118.700 0.142 0.000 2.328 209 N HA 0.179 4.903 4.740 -0.026 0.000 0.247 209 N C -0.715 174.913 175.510 0.197 0.000 1.165 209 N CA -0.283 52.880 53.050 0.189 0.000 0.873 209 N CB 0.330 38.889 38.487 0.120 0.000 1.125 209 N HN 0.471 nan 8.380 nan 0.000 0.513 210 E N 0.505 120.809 120.200 0.174 0.000 2.227 210 E HA 0.461 4.796 4.350 -0.026 0.000 0.268 210 E C -0.542 176.143 176.600 0.143 0.000 0.907 210 E CA -0.905 55.584 56.400 0.149 0.000 0.786 210 E CB 2.201 31.960 29.700 0.099 0.000 1.191 210 E HN 0.386 nan 8.360 nan 0.000 0.411 211 M N -0.046 119.644 119.600 0.149 0.000 2.602 211 M HA 0.605 5.069 4.480 -0.026 0.000 0.312 211 M C -0.797 175.552 176.300 0.082 0.000 1.181 211 M CA -0.976 54.386 55.300 0.104 0.000 0.910 211 M CB 2.151 34.849 32.600 0.164 0.000 1.723 211 M HN 0.148 nan 8.290 nan 0.000 0.459 212 E N 2.018 122.237 120.200 0.033 0.000 2.081 212 E HA 0.383 4.717 4.350 -0.026 0.000 0.281 212 E C -2.124 174.480 176.600 0.008 0.000 0.986 212 E CA -0.234 56.126 56.400 -0.066 0.000 0.796 212 E CB 0.653 30.171 29.700 -0.304 0.000 1.085 212 E HN 0.557 nan 8.360 nan 0.000 0.398 213 F N 3.567 123.459 119.950 -0.097 0.000 2.408 213 F HA 0.510 5.022 4.527 -0.025 0.000 0.344 213 F C 1.066 176.814 175.800 -0.087 0.000 1.112 213 F CA 0.299 58.254 58.000 -0.075 0.000 1.096 213 F CB 1.302 40.278 39.000 -0.040 0.000 1.129 213 F HN 0.586 nan 8.300 nan 0.000 0.486 214 G N 4.102 112.499 108.800 -0.671 0.000 2.341 214 G HA2 -0.135 3.810 3.960 -0.026 0.000 0.278 214 G HA3 -0.135 3.810 3.960 -0.026 0.000 0.278 214 G C -1.011 173.747 174.900 -0.237 0.000 1.111 214 G CA -0.018 44.803 45.100 -0.464 0.000 0.982 214 G HN 0.809 nan 8.290 nan 0.000 0.502 215 V N -0.133 119.642 119.914 -0.231 0.000 2.713 215 V HA 0.881 4.985 4.120 -0.026 0.000 0.307 215 V C 1.364 177.401 176.094 -0.094 0.000 1.052 215 V CA 0.643 62.863 62.300 -0.134 0.000 0.967 215 V CB 1.714 33.471 31.823 -0.109 0.000 1.019 215 V HN 0.821 nan 8.190 nan 0.000 0.459 216 G N 3.061 111.838 108.800 -0.039 0.000 2.829 216 G HA2 0.301 4.245 3.960 -0.026 0.000 0.173 216 G HA3 0.301 4.245 3.960 -0.026 0.000 0.173 216 G C 0.553 175.413 174.900 -0.066 0.000 1.476 216 G CA 0.273 45.369 45.100 -0.006 0.000 1.072 216 G HN 0.925 nan 8.290 nan 0.000 0.577 217 I N -3.514 116.962 120.570 -0.157 0.000 4.240 217 I HA 0.421 4.576 4.170 -0.026 0.000 0.331 217 I C 0.858 176.581 176.117 -0.656 0.000 1.381 217 I CA -0.091 61.008 61.300 -0.336 0.000 1.136 217 I CB 0.426 38.150 38.000 -0.461 0.000 1.137 217 I HN 0.247 nan 8.210 nan 0.000 0.411 218 H N 1.793 120.547 119.070 -0.526 0.000 2.507 218 H HA 0.457 4.998 4.556 -0.026 0.000 0.294 218 H C 1.614 176.518 175.328 -0.707 0.000 1.064 218 H CA 0.625 56.036 56.048 -1.061 0.000 1.138 218 H CB 0.723 30.126 29.762 -0.599 0.000 1.515 218 H HN 0.516 nan 8.280 nan 0.000 0.547 219 G N 1.015 109.675 108.800 -0.234 0.000 2.212 219 G HA2 -0.371 3.574 3.960 -0.026 0.000 0.266 219 G HA3 -0.371 3.574 3.960 -0.026 0.000 0.266 219 G C 0.294 175.338 174.900 0.239 0.000 0.978 219 G CA 0.311 45.473 45.100 0.103 0.000 0.632 219 G HN 0.620 nan 8.290 nan 0.000 0.537 220 E N 2.003 122.285 120.200 0.136 0.000 2.568 220 E HA 0.300 4.635 4.350 -0.026 0.000 0.262 220 E C -2.011 174.652 176.600 0.105 0.000 0.961 220 E CA -0.904 55.565 56.400 0.116 0.000 0.945 220 E CB 0.052 29.772 29.700 0.033 0.000 0.924 220 E HN 0.342 nan 8.360 nan 0.000 0.467 221 P HA -0.021 nan 4.420 nan 0.000 0.269 221 P C 0.257 177.398 177.300 -0.266 0.000 1.217 221 P CA -0.012 62.822 63.100 -0.444 0.000 0.783 221 P CB 0.519 31.990 31.700 -0.381 0.000 0.898 222 G N 0.352 108.967 108.800 -0.309 0.000 2.508 222 G HA2 0.291 4.236 3.960 -0.026 0.000 0.278 222 G HA3 0.291 4.236 3.960 -0.026 0.000 0.278 222 G C 1.128 175.965 174.900 -0.104 0.000 1.389 222 G CA -0.591 44.408 45.100 -0.168 0.000 1.050 222 G HN 0.583 nan 8.290 nan 0.000 0.522 223 I N -2.486 118.060 120.570 -0.041 0.000 2.546 223 I HA 0.170 4.324 4.170 -0.026 0.000 0.255 223 I C -0.027 176.106 176.117 0.027 0.000 1.163 223 I CA 0.903 62.208 61.300 0.008 0.000 1.457 223 I CB -0.255 37.776 38.000 0.051 0.000 1.092 223 I HN 0.406 nan 8.210 nan 0.000 0.434 224 D N 0.242 120.673 120.400 0.051 0.000 2.694 224 D HA 0.261 4.886 4.640 -0.026 0.000 0.260 224 D C -1.000 175.312 176.300 0.021 0.000 1.250 224 D CA -0.723 53.288 54.000 0.019 0.000 0.763 224 D CB 1.136 41.947 40.800 0.018 0.000 1.311 224 D HN -0.049 nan 8.370 nan 0.000 0.420 225 R N 0.047 120.541 120.500 -0.011 0.000 2.234 225 R HA 0.552 4.877 4.340 -0.026 0.000 0.324 225 R C -0.098 176.210 176.300 0.013 0.000 1.054 225 R CA -0.189 55.909 56.100 -0.003 0.000 0.912 225 R CB 0.553 30.845 30.300 -0.014 0.000 1.030 225 R HN 0.527 nan 8.270 nan 0.000 0.455 226 R N 3.043 123.564 120.500 0.035 0.000 2.867 226 R HA 0.621 4.946 4.340 -0.026 0.000 0.268 226 R C -2.701 173.637 176.300 0.063 0.000 1.014 226 R CA -2.522 53.587 56.100 0.015 0.000 0.946 226 R CB 0.736 31.002 30.300 -0.056 0.000 1.208 226 R HN 0.307 nan 8.270 nan 0.000 0.477 227 P HA -0.098 nan 4.420 nan 0.000 0.264 227 P C -1.263 176.129 177.300 0.154 0.000 1.183 227 P CA 0.226 63.375 63.100 0.082 0.000 0.763 227 P CB 0.183 31.899 31.700 0.027 0.000 0.807 228 F N 3.291 123.265 119.950 0.040 0.000 2.385 228 F HA 0.387 4.898 4.527 -0.025 0.000 0.360 228 F C 1.149 176.978 175.800 0.048 0.000 1.122 228 F CA 0.190 58.224 58.000 0.058 0.000 1.090 228 F CB 1.135 40.181 39.000 0.076 0.000 1.150 228 F HN 0.208 nan 8.300 nan 0.000 0.472 229 S N 3.300 118.645 115.700 -0.592 0.000 2.748 229 S HA 0.335 4.790 4.470 -0.026 0.000 0.241 229 S C 0.068 174.288 174.600 -0.633 0.000 1.064 229 S CA 0.680 58.604 58.200 -0.461 0.000 0.892 229 S CB -0.260 62.809 63.200 -0.218 0.000 0.810 229 S HN 0.841 nan 8.310 nan 0.000 0.555 230 S N -0.403 114.890 115.700 -0.678 0.000 2.587 230 S HA 0.399 4.853 4.470 -0.026 0.000 0.269 230 S C 0.265 174.759 174.600 -0.175 0.000 1.154 230 S CA -0.270 57.682 58.200 -0.414 0.000 0.824 230 S CB 0.569 63.659 63.200 -0.182 0.000 1.118 230 S HN 0.346 nan 8.310 nan 0.000 0.462 231 L N 0.811 122.049 121.223 0.026 0.000 2.013 231 L HA -0.118 4.206 4.340 -0.026 0.000 0.212 231 L C 1.738 178.677 176.870 0.114 0.000 1.073 231 L CA 2.365 57.298 54.840 0.156 0.000 0.753 231 L CB -0.608 41.521 42.059 0.116 0.000 0.890 231 L HN 0.830 nan 8.230 nan 0.000 0.432 232 D N -0.737 119.688 120.400 0.042 0.000 2.097 232 D HA -0.246 4.379 4.640 -0.026 0.000 0.195 232 D C 2.096 178.423 176.300 0.044 0.000 0.989 232 D CA 1.404 55.422 54.000 0.030 0.000 0.827 232 D CB -0.163 40.635 40.800 -0.004 0.000 0.966 232 D HN 0.383 nan 8.370 nan 0.000 0.456 233 Q N 0.459 120.271 119.800 0.019 0.000 2.050 233 Q HA -0.111 4.213 4.340 -0.026 0.000 0.202 233 Q C 1.939 177.995 176.000 0.093 0.000 0.980 233 Q CA 2.007 57.823 55.803 0.022 0.000 0.840 233 Q CB -0.662 28.053 28.738 -0.038 0.000 0.898 233 Q HN 0.164 nan 8.270 nan 0.000 0.424 234 T N -0.124 114.526 114.554 0.160 0.000 2.652 234 T HA -0.136 4.199 4.350 -0.026 0.000 0.267 234 T C 1.796 176.690 174.700 0.323 0.000 1.039 234 T CA 1.680 63.959 62.100 0.299 0.000 1.153 234 T CB -0.528 68.623 68.868 0.472 0.000 0.863 234 T HN 0.136 nan 8.240 nan 0.000 0.428 235 V N 1.984 122.080 119.914 0.304 0.000 2.407 235 V HA -0.173 3.931 4.120 -0.026 0.000 0.248 235 V C 2.325 178.564 176.094 0.241 0.000 1.055 235 V CA 1.732 64.207 62.300 0.292 0.000 1.049 235 V CB -0.620 31.324 31.823 0.201 0.000 0.662 235 V HN 0.411 nan 8.190 nan 0.000 0.455 236 D N -0.062 120.441 120.400 0.172 0.000 2.097 236 D HA -0.138 4.487 4.640 -0.026 0.000 0.197 236 D C 2.257 178.674 176.300 0.195 0.000 0.984 236 D CA 1.231 55.323 54.000 0.153 0.000 0.826 236 D CB -0.177 40.668 40.800 0.076 0.000 0.973 236 D HN 0.550 nan 8.370 nan 0.000 0.460 237 E N -0.082 120.220 120.200 0.169 0.000 2.110 237 E HA -0.128 4.207 4.350 -0.026 0.000 0.193 237 E C 2.183 178.976 176.600 0.323 0.000 0.988 237 E CA 0.718 57.206 56.400 0.145 0.000 0.804 237 E CB -0.081 29.614 29.700 -0.009 0.000 0.745 237 E HN 0.282 nan 8.360 nan 0.000 0.458 238 M N -0.171 119.667 119.600 0.397 0.000 2.086 238 M HA -0.140 4.324 4.480 -0.026 0.000 0.261 238 M C 2.157 178.595 176.300 0.229 0.000 1.067 238 M CA 1.379 56.869 55.300 0.316 0.000 1.116 238 M CB -0.240 32.495 32.600 0.224 0.000 1.348 238 M HN 0.107 nan 8.290 nan 0.000 0.407 239 F N 1.417 121.433 119.950 0.109 0.000 2.146 239 F HA -0.213 4.299 4.527 -0.026 0.000 0.298 239 F C 1.839 177.662 175.800 0.038 0.000 1.096 239 F CA 1.659 59.694 58.000 0.058 0.000 1.275 239 F CB -0.242 38.784 39.000 0.044 0.000 1.008 239 F HN 0.115 nan 8.300 nan 0.000 0.480 240 D N -0.317 120.187 120.400 0.172 0.000 2.123 240 D HA -0.164 4.460 4.640 -0.026 0.000 0.196 240 D C 2.298 178.583 176.300 -0.026 0.000 0.992 240 D CA 2.040 56.074 54.000 0.056 0.000 0.833 240 D CB -0.863 39.999 40.800 0.103 0.000 0.954 240 D HN 0.272 nan 8.370 nan 0.000 0.455 241 T N 1.275 115.857 114.554 0.046 0.000 2.746 241 T HA -0.085 4.250 4.350 -0.026 0.000 0.267 241 T C 2.204 176.868 174.700 -0.059 0.000 1.039 241 T CA 0.481 62.608 62.100 0.046 0.000 1.142 241 T CB -0.307 68.680 68.868 0.199 0.000 0.866 241 T HN 0.139 nan 8.240 nan 0.000 0.444 242 L N 0.320 121.464 121.223 -0.131 0.000 2.042 242 L HA -0.111 4.214 4.340 -0.026 0.000 0.210 242 L C 2.470 179.153 176.870 -0.311 0.000 1.076 242 L CA 1.284 55.992 54.840 -0.220 0.000 0.749 242 L CB -0.583 41.299 42.059 -0.295 0.000 0.893 242 L HN 0.300 nan 8.230 nan 0.000 0.432 243 L N -0.718 120.298 121.223 -0.345 0.000 2.044 243 L HA -0.144 4.181 4.340 -0.026 0.000 0.205 243 L C 2.606 179.372 176.870 -0.173 0.000 1.075 243 L CA 1.176 55.837 54.840 -0.299 0.000 0.747 243 L CB -0.627 41.256 42.059 -0.294 0.000 0.903 243 L HN 0.234 nan 8.230 nan 0.000 0.435 244 V N -2.893 116.954 119.914 -0.112 0.000 2.667 244 V HA -0.056 4.048 4.120 -0.026 0.000 0.252 244 V C 1.321 177.387 176.094 -0.046 0.000 1.065 244 V CA 1.571 63.835 62.300 -0.060 0.000 1.083 244 V CB -0.669 31.137 31.823 -0.029 0.000 0.692 244 V HN 0.396 nan 8.190 nan 0.000 0.468 245 N N 1.312 119.978 118.700 -0.057 0.000 2.276 245 N HA 0.255 4.979 4.740 -0.026 0.000 0.212 245 N C 1.531 177.016 175.510 -0.043 0.000 1.127 245 N CA 0.828 53.852 53.050 -0.044 0.000 0.834 245 N CB 0.493 38.951 38.487 -0.050 0.000 1.014 245 N HN 0.589 nan 8.380 nan 0.000 0.491 246 G N -0.501 108.254 108.800 -0.075 0.000 2.403 246 G HA2 -0.132 3.813 3.960 -0.026 0.000 0.216 246 G HA3 -0.132 3.813 3.960 -0.026 0.000 0.216 246 G C 0.701 175.638 174.900 0.062 0.000 1.154 246 G CA 0.135 45.191 45.100 -0.074 0.000 0.784 246 G HN 0.328 nan 8.290 nan 0.000 0.538 247 S N -0.201 115.509 115.700 0.016 0.000 2.531 247 S HA 0.462 4.916 4.470 -0.026 0.000 0.279 247 S C -1.277 173.365 174.600 0.069 0.000 1.305 247 S CA -0.467 57.739 58.200 0.010 0.000 1.058 247 S CB 0.349 63.551 63.200 0.004 0.000 0.899 247 S HN 0.300 nan 8.310 nan 0.000 0.493 248 Y N 4.276 124.430 120.300 -0.243 0.000 2.390 248 Y HA 0.375 4.909 4.550 -0.026 0.000 0.324 248 Y C -1.603 174.084 175.900 -0.354 0.000 1.151 248 Y CA -0.986 56.998 58.100 -0.195 0.000 1.053 248 Y CB 0.821 39.227 38.460 -0.089 0.000 1.277 248 Y HN 0.856 nan 8.280 nan 0.000 0.432 249 H N 5.459 124.313 119.070 -0.359 0.000 2.505 249 H HA 0.847 5.387 4.556 -0.026 0.000 0.338 249 H C -0.470 174.485 175.328 -0.621 0.000 1.057 249 H CA -0.844 54.970 56.048 -0.390 0.000 1.202 249 H CB 1.280 30.935 29.762 -0.179 0.000 1.466 249 H HN 0.624 nan 8.280 nan 0.000 0.499 250 R N 1.331 121.569 120.500 -0.437 0.000 2.716 250 R HA 0.404 4.728 4.340 -0.026 0.000 0.271 250 R C -1.625 174.553 176.300 -0.203 0.000 1.028 250 R CA -0.772 55.098 56.100 -0.384 0.000 0.883 250 R CB 0.191 30.145 30.300 -0.577 0.000 1.250 250 R HN 0.526 nan 8.270 nan 0.000 0.465 251 T N 2.483 116.943 114.554 -0.157 0.000 2.767 251 T HA 0.563 4.897 4.350 -0.026 0.000 0.288 251 T C 0.073 174.675 174.700 -0.163 0.000 0.963 251 T CA -0.461 61.562 62.100 -0.128 0.000 1.019 251 T CB 0.512 69.317 68.868 -0.106 0.000 0.923 251 T HN 0.306 nan 8.240 nan 0.000 0.468 252 L N 2.918 124.019 121.223 -0.203 0.000 2.354 252 L HA 0.626 4.950 4.340 -0.026 0.000 0.264 252 L C 0.275 176.839 176.870 -0.509 0.000 1.008 252 L CA -1.174 53.441 54.840 -0.376 0.000 0.819 252 L CB 2.066 43.858 42.059 -0.444 0.000 1.339 252 L HN 0.359 nan 8.230 nan 0.000 0.420 253 R N 1.465 121.617 120.500 -0.581 0.000 2.460 253 R HA 0.673 4.997 4.340 -0.026 0.000 0.303 253 R C -1.613 174.400 176.300 -0.478 0.000 0.968 253 R CA -0.603 55.273 56.100 -0.372 0.000 0.889 253 R CB 1.815 31.975 30.300 -0.233 0.000 1.123 253 R HN 0.264 nan 8.270 nan 0.000 0.455 254 F N 0.866 121.031 119.950 0.358 0.000 2.565 254 F HA 0.293 4.804 4.527 -0.026 0.000 0.313 254 F C -0.081 175.979 175.800 0.433 0.000 1.091 254 F CA -1.100 57.145 58.000 0.407 0.000 0.915 254 F CB 1.282 40.401 39.000 0.198 0.000 1.208 254 F HN 0.419 nan 8.300 nan 0.000 0.453 255 W N 4.583 126.065 121.300 0.303 0.000 2.356 255 W HA 0.117 4.763 4.660 -0.024 0.000 0.311 255 W C -0.604 175.855 176.519 -0.100 0.000 1.328 255 W CA 0.043 57.241 57.345 -0.245 0.000 1.251 255 W CB 0.812 29.983 29.460 -0.481 0.000 1.280 255 W HN 0.451 nan 8.180 nan 0.000 0.524 256 D N 6.723 126.640 120.400 -0.805 0.000 2.411 256 D HA -0.045 4.579 4.640 -0.026 0.000 0.225 256 D C 0.741 176.437 176.300 -1.008 0.000 1.156 256 D CA -0.304 53.262 54.000 -0.724 0.000 0.874 256 D CB 0.444 40.916 40.800 -0.546 0.000 1.034 256 D HN 0.484 nan 8.370 nan 0.000 0.502 257 Y N 2.327 122.364 120.300 -0.437 0.000 2.395 257 Y HA 0.021 4.557 4.550 -0.024 0.000 0.293 257 Y C 1.955 177.851 175.900 -0.007 0.000 1.123 257 Y CA 0.560 58.597 58.100 -0.104 0.000 1.227 257 Y CB -0.458 38.162 38.460 0.266 0.000 1.012 257 Y HN 0.299 nan 8.280 nan 0.000 0.552 258 Q N 0.438 120.045 119.800 -0.322 0.000 2.124 258 Q HA -0.164 4.160 4.340 -0.026 0.000 0.202 258 Q C 1.792 177.721 176.000 -0.117 0.000 0.977 258 Q CA 1.919 57.639 55.803 -0.139 0.000 0.850 258 Q CB -0.074 28.507 28.738 -0.261 0.000 0.901 258 Q HN 0.690 nan 8.270 nan 0.000 0.429 259 Q N -1.574 118.067 119.800 -0.265 0.000 2.319 259 Q HA 0.156 4.481 4.340 -0.026 0.000 0.209 259 Q C 0.424 176.232 176.000 -0.321 0.000 0.884 259 Q CA 0.321 55.975 55.803 -0.247 0.000 0.938 259 Q CB 1.223 29.801 28.738 -0.267 0.000 1.098 259 Q HN 0.449 nan 8.270 nan 0.000 0.517 260 G N 2.135 110.613 108.800 -0.537 0.000 2.246 260 G HA2 -0.278 3.667 3.960 -0.026 0.000 0.273 260 G HA3 -0.278 3.667 3.960 -0.026 0.000 0.273 260 G C -0.025 174.295 174.900 -0.967 0.000 1.055 260 G CA 0.561 45.213 45.100 -0.746 0.000 0.851 260 G HN 0.434 nan 8.290 nan 0.000 0.500 261 S N -1.955 112.855 115.700 -1.484 0.000 2.596 261 S HA 0.674 5.129 4.470 -0.026 0.000 0.270 261 S C -0.650 173.328 174.600 -1.037 0.000 1.155 261 S CA -1.078 56.507 58.200 -1.024 0.000 0.827 261 S CB 1.062 64.033 63.200 -0.381 0.000 1.130 261 S HN 0.724 nan 8.310 nan 0.000 0.467 262 W N 1.334 122.506 121.300 -0.215 0.000 2.304 262 W HA 0.526 5.170 4.660 -0.027 0.000 0.313 262 W C 0.479 176.949 176.519 -0.081 0.000 1.323 262 W CA 0.079 57.411 57.345 -0.020 0.000 1.223 262 W CB 0.800 30.329 29.460 0.115 0.000 1.237 262 W HN 0.723 nan 8.180 nan 0.000 0.535 263 Q N 3.482 123.382 119.800 0.166 0.000 2.340 263 Q HA 0.183 4.507 4.340 -0.026 0.000 0.259 263 Q C -0.373 175.702 176.000 0.126 0.000 0.964 263 Q CA -0.164 55.696 55.803 0.094 0.000 0.900 263 Q CB 0.711 29.475 28.738 0.044 0.000 1.228 263 Q HN 0.424 nan 8.270 nan 0.000 0.449 264 E N 2.350 122.589 120.200 0.064 0.000 2.343 264 E HA 0.507 4.842 4.350 -0.026 0.000 0.269 264 E C -0.595 176.019 176.600 0.023 0.000 1.047 264 E CA -0.007 56.397 56.400 0.006 0.000 0.874 264 E CB 0.960 30.649 29.700 -0.018 0.000 1.033 264 E HN 0.696 nan 8.360 nan 0.000 0.409 265 E N 2.413 122.616 120.200 0.005 0.000 2.308 265 E HA 0.167 4.502 4.350 -0.026 0.000 0.275 265 E C -1.121 175.482 176.600 0.005 0.000 0.890 265 E CA -0.802 55.626 56.400 0.047 0.000 0.754 265 E CB 1.837 31.636 29.700 0.165 0.000 1.207 265 E HN 0.479 nan 8.360 nan 0.000 0.426 266 Q N 1.254 121.055 119.800 0.002 0.000 2.279 266 Q HA 0.346 4.671 4.340 -0.026 0.000 0.256 266 Q C -0.711 175.292 176.000 0.006 0.000 0.937 266 Q CA -0.112 55.681 55.803 -0.017 0.000 0.933 266 Q CB 0.715 29.442 28.738 -0.019 0.000 1.189 266 Q HN 0.648 nan 8.270 nan 0.000 0.417 267 Q N 2.062 121.851 119.800 -0.020 0.000 2.375 267 Q HA 0.437 4.761 4.340 -0.026 0.000 0.271 267 Q C -1.256 174.700 176.000 -0.072 0.000 1.074 267 Q CA -0.677 55.120 55.803 -0.010 0.000 0.808 267 Q CB 2.623 31.383 28.738 0.036 0.000 1.327 267 Q HN 0.532 nan 8.270 nan 0.000 0.441 268 T N 2.140 116.659 114.554 -0.058 0.000 2.797 268 T HA 0.386 4.721 4.350 -0.026 0.000 0.279 268 T C -0.578 174.055 174.700 -0.112 0.000 0.991 268 T CA -0.750 61.265 62.100 -0.143 0.000 0.979 268 T CB 1.058 69.885 68.868 -0.067 0.000 0.943 268 T HN 0.232 nan 8.240 nan 0.000 0.444 269 K N 3.005 123.326 120.400 -0.131 0.000 2.185 269 K HA 0.378 4.683 4.320 -0.026 0.000 0.269 269 K C -0.051 176.535 176.600 -0.023 0.000 0.987 269 K CA -1.005 55.268 56.287 -0.023 0.000 0.865 269 K CB 1.116 33.657 32.500 0.067 0.000 1.090 269 K HN 0.413 nan 8.250 nan 0.000 0.450 270 Q N 2.927 122.742 119.800 0.025 0.000 2.230 270 Q HA 0.318 4.643 4.340 -0.026 0.000 0.248 270 Q C -2.202 173.834 176.000 0.060 0.000 0.915 270 Q CA -2.102 53.713 55.803 0.021 0.000 0.900 270 Q CB 0.944 29.691 28.738 0.015 0.000 1.229 270 Q HN 0.429 nan 8.270 nan 0.000 0.439 271 P HA 0.092 nan 4.420 nan 0.000 0.272 271 P C -0.154 177.059 177.300 -0.144 0.000 1.230 271 P CA -0.236 62.781 63.100 -0.138 0.000 0.788 271 P CB 0.686 32.309 31.700 -0.128 0.000 0.949 272 L N 1.298 122.352 121.223 -0.282 0.000 2.485 272 L HA 0.068 4.393 4.340 -0.026 0.000 0.275 272 L C 1.154 177.959 176.870 -0.109 0.000 1.207 272 L CA 0.657 55.397 54.840 -0.167 0.000 0.855 272 L CB -0.380 41.550 42.059 -0.216 0.000 1.114 272 L HN 0.397 nan 8.230 nan 0.000 0.485 273 Q N 0.893 120.663 119.800 -0.051 0.000 2.458 273 Q HA 0.335 4.659 4.340 -0.026 0.000 0.282 273 Q C -0.703 175.293 176.000 -0.007 0.000 1.106 273 Q CA -0.766 55.020 55.803 -0.029 0.000 0.814 273 Q CB 2.215 30.942 28.738 -0.018 0.000 1.425 273 Q HN 0.612 nan 8.270 nan 0.000 0.437 274 S N -0.439 115.263 115.700 0.003 0.000 2.558 274 S HA 0.284 4.738 4.470 -0.026 0.000 0.293 274 S C 1.025 175.629 174.600 0.007 0.000 1.292 274 S CA 1.540 59.747 58.200 0.012 0.000 1.063 274 S CB -0.265 62.943 63.200 0.012 0.000 0.831 274 S HN 0.891 nan 8.310 nan 0.000 0.499 275 G N 4.107 112.913 108.800 0.009 0.000 2.234 275 G HA2 -0.191 3.753 3.960 -0.026 0.000 0.235 275 G HA3 -0.191 3.753 3.960 -0.026 0.000 0.235 275 G C -0.221 174.682 174.900 0.005 0.000 0.997 275 G CA 0.118 45.221 45.100 0.006 0.000 0.623 275 G HN 0.708 nan 8.290 nan 0.000 0.514 276 D N 1.208 121.612 120.400 0.006 0.000 2.414 276 D HA 0.467 5.092 4.640 -0.026 0.000 0.242 276 D C 0.997 177.300 176.300 0.005 0.000 1.129 276 D CA 0.287 54.290 54.000 0.005 0.000 0.885 276 D CB 0.490 41.293 40.800 0.005 0.000 1.198 276 D HN 0.487 nan 8.370 nan 0.000 0.437 277 R N 0.538 121.038 120.500 -0.001 0.000 2.460 277 R HA 0.614 4.938 4.340 -0.026 0.000 0.303 277 R C -0.356 175.932 176.300 -0.019 0.000 0.968 277 R CA -0.967 55.128 56.100 -0.009 0.000 0.889 277 R CB 1.622 31.915 30.300 -0.012 0.000 1.123 277 R HN 0.272 nan 8.270 nan 0.000 0.455 278 V N -0.192 119.705 119.914 -0.029 0.000 3.078 278 V HA 0.640 4.744 4.120 -0.026 0.000 0.311 278 V C -0.413 175.619 176.094 -0.103 0.000 1.138 278 V CA -1.095 61.177 62.300 -0.047 0.000 1.007 278 V CB 2.037 33.856 31.823 -0.006 0.000 1.045 278 V HN 0.639 nan 8.190 nan 0.000 0.432 279 I N 2.581 123.051 120.570 -0.166 0.000 2.359 279 I HA 0.758 4.913 4.170 -0.026 0.000 0.294 279 I C 0.455 176.476 176.117 -0.161 0.000 0.987 279 I CA -0.557 60.574 61.300 -0.282 0.000 1.225 279 I CB 1.740 39.407 38.000 -0.555 0.000 1.366 279 I HN 0.978 nan 8.210 nan 0.000 0.466 280 A N 6.959 129.722 122.820 -0.096 0.000 2.318 280 A HA 0.719 5.024 4.320 -0.026 0.000 0.324 280 A C -1.096 176.486 177.584 -0.003 0.000 1.170 280 A CA -0.459 51.591 52.037 0.022 0.000 0.810 280 A CB 1.175 20.277 19.000 0.171 0.000 1.198 280 A HN 0.574 nan 8.150 nan 0.000 0.484 281 L N 3.893 125.130 121.223 0.023 0.000 2.316 281 L HA 0.574 4.898 4.340 -0.026 0.000 0.280 281 L C -0.971 175.966 176.870 0.111 0.000 1.006 281 L CA -0.241 54.622 54.840 0.038 0.000 0.836 281 L CB 1.555 43.625 42.059 0.018 0.000 1.221 281 L HN 0.353 nan 8.230 nan 0.000 0.418 282 V N 5.235 125.217 119.914 0.113 0.000 2.320 282 V HA 0.358 4.462 4.120 -0.026 0.000 0.265 282 V C -0.014 176.177 176.094 0.161 0.000 1.048 282 V CA -0.493 61.892 62.300 0.142 0.000 0.865 282 V CB 0.737 32.606 31.823 0.077 0.000 1.043 282 V HN 0.846 nan 8.190 nan 0.000 0.474 283 N N 4.427 123.257 118.700 0.217 0.000 2.424 283 N HA 0.185 4.910 4.740 -0.026 0.000 0.271 283 N C -0.208 175.426 175.510 0.208 0.000 0.985 283 N CA -0.279 52.908 53.050 0.228 0.000 0.921 283 N CB 0.971 39.583 38.487 0.208 0.000 1.149 283 N HN 0.698 nan 8.380 nan 0.000 0.492 284 N N 3.442 122.230 118.700 0.148 0.000 2.452 284 N HA 0.007 4.731 4.740 -0.026 0.000 0.266 284 N C 0.451 176.027 175.510 0.110 0.000 1.209 284 N CA -0.551 52.571 53.050 0.121 0.000 0.929 284 N CB 0.487 39.004 38.487 0.049 0.000 1.063 284 N HN 0.478 nan 8.380 nan 0.000 0.472 285 L N 3.173 124.467 121.223 0.119 0.000 2.552 285 L HA 0.197 4.522 4.340 -0.026 0.000 0.227 285 L C 1.649 178.565 176.870 0.076 0.000 1.146 285 L CA 1.013 55.905 54.840 0.086 0.000 0.858 285 L CB -0.587 41.512 42.059 0.066 0.000 0.969 285 L HN 0.960 nan 8.230 nan 0.000 0.451 286 G N -2.342 106.497 108.800 0.065 0.000 3.819 286 G HA2 0.021 3.965 3.960 -0.026 0.000 0.210 286 G HA3 0.021 3.965 3.960 -0.026 0.000 0.210 286 G C 0.692 175.610 174.900 0.031 0.000 1.018 286 G CA 0.219 45.346 45.100 0.045 0.000 0.882 286 G HN 0.262 nan 8.290 nan 0.000 0.377 287 A N 0.756 123.598 122.820 0.036 0.000 2.609 287 A HA 0.640 4.945 4.320 -0.026 0.000 0.286 287 A C 0.535 178.139 177.584 0.033 0.000 1.138 287 A CA 0.906 52.959 52.037 0.025 0.000 0.960 287 A CB 0.221 19.230 19.000 0.014 0.000 1.208 287 A HN 0.373 nan 8.150 nan 0.000 0.541 288 T N 3.164 117.748 114.554 0.049 0.000 2.856 288 T HA 0.436 4.770 4.350 -0.026 0.000 0.292 288 T C -2.659 172.063 174.700 0.037 0.000 0.980 288 T CA -0.769 61.363 62.100 0.053 0.000 1.091 288 T CB 0.961 69.880 68.868 0.085 0.000 0.936 288 T HN 0.112 nan 8.240 nan 0.000 0.503 289 P HA 0.070 nan 4.420 nan 0.000 0.266 289 P C 0.863 178.188 177.300 0.042 0.000 1.195 289 P CA -0.452 62.671 63.100 0.038 0.000 0.768 289 P CB 0.462 32.186 31.700 0.042 0.000 0.838 290 L N 3.968 125.225 121.223 0.058 0.000 2.042 290 L HA -0.228 4.097 4.340 -0.026 0.000 0.210 290 L C 2.133 179.104 176.870 0.168 0.000 1.076 290 L CA 2.509 57.402 54.840 0.088 0.000 0.749 290 L CB -1.428 40.705 42.059 0.123 0.000 0.893 290 L HN 0.445 nan 8.230 nan 0.000 0.432 291 S N -1.082 114.716 115.700 0.163 0.000 2.374 291 S HA -0.286 4.168 4.470 -0.026 0.000 0.227 291 S C 1.815 176.504 174.600 0.148 0.000 1.037 291 S CA 1.560 59.870 58.200 0.183 0.000 1.024 291 S CB -0.919 62.339 63.200 0.096 0.000 0.861 291 S HN 0.676 nan 8.310 nan 0.000 0.456 292 E N 1.299 121.541 120.200 0.070 0.000 2.110 292 E HA -0.027 4.307 4.350 -0.026 0.000 0.193 292 E C 2.107 178.670 176.600 -0.062 0.000 0.988 292 E CA 1.235 57.645 56.400 0.015 0.000 0.804 292 E CB -0.409 29.293 29.700 0.003 0.000 0.745 292 E HN 0.537 nan 8.360 nan 0.000 0.458 293 L N -0.129 121.038 121.223 -0.093 0.000 2.131 293 L HA -0.200 4.125 4.340 -0.026 0.000 0.210 293 L C 2.164 178.914 176.870 -0.199 0.000 1.092 293 L CA 1.175 55.890 54.840 -0.209 0.000 0.759 293 L CB -0.514 41.416 42.059 -0.214 0.000 0.903 293 L HN 0.209 nan 8.230 nan 0.000 0.435 294 Y N 0.219 120.522 120.300 0.005 0.000 2.224 294 Y HA -0.162 4.372 4.550 -0.026 0.000 0.289 294 Y C 2.640 178.576 175.900 0.060 0.000 1.146 294 Y CA 1.279 59.411 58.100 0.054 0.000 1.182 294 Y CB -0.752 37.730 38.460 0.038 0.000 0.983 294 Y HN 0.138 nan 8.280 nan 0.000 0.524 295 G N -0.571 108.311 108.800 0.137 0.000 2.418 295 G HA2 -0.229 3.716 3.960 -0.026 0.000 0.217 295 G HA3 -0.229 3.716 3.960 -0.026 0.000 0.217 295 G C 1.763 176.670 174.900 0.013 0.000 1.158 295 G CA 1.333 46.473 45.100 0.067 0.000 0.771 295 G HN 0.270 nan 8.290 nan 0.000 0.545 296 V N -0.206 119.669 119.914 -0.065 0.000 2.295 296 V HA -0.211 3.894 4.120 -0.026 0.000 0.246 296 V C 2.288 178.374 176.094 -0.013 0.000 1.049 296 V CA 1.811 64.040 62.300 -0.118 0.000 1.024 296 V CB -0.723 30.858 31.823 -0.405 0.000 0.648 296 V HN 0.451 nan 8.190 nan 0.000 0.447 297 Y N 1.743 121.987 120.300 -0.093 0.000 2.165 297 Y HA -0.305 4.230 4.550 -0.025 0.000 0.286 297 Y C 2.519 178.412 175.900 -0.012 0.000 1.155 297 Y CA 2.117 60.188 58.100 -0.047 0.000 1.164 297 Y CB -0.524 37.900 38.460 -0.060 0.000 0.978 297 Y HN 0.405 nan 8.280 nan 0.000 0.513 298 N N 0.175 118.883 118.700 0.014 0.000 2.069 298 N HA -0.244 4.481 4.740 -0.026 0.000 0.191 298 N C 1.985 177.419 175.510 -0.126 0.000 1.031 298 N CA 1.739 54.760 53.050 -0.048 0.000 0.852 298 N CB -0.327 38.179 38.487 0.032 0.000 1.018 298 N HN 0.196 nan 8.380 nan 0.000 0.423 299 R N 0.217 120.660 120.500 -0.096 0.000 2.075 299 R HA 0.024 4.348 4.340 -0.026 0.000 0.232 299 R C 2.074 178.261 176.300 -0.188 0.000 1.126 299 R CA 0.939 56.972 56.100 -0.112 0.000 0.963 299 R CB -1.139 29.130 30.300 -0.053 0.000 0.858 299 R HN 0.402 nan 8.270 nan 0.000 0.435 300 L N 0.730 121.837 121.223 -0.193 0.000 2.042 300 L HA -0.149 4.175 4.340 -0.026 0.000 0.210 300 L C 2.035 178.702 176.870 -0.338 0.000 1.076 300 L CA 2.675 57.377 54.840 -0.230 0.000 0.749 300 L CB -1.139 40.846 42.059 -0.124 0.000 0.893 300 L HN 0.529 nan 8.230 nan 0.000 0.432 301 T N -5.112 109.190 114.554 -0.421 0.000 2.788 301 T HA -0.164 4.170 4.350 -0.026 0.000 0.268 301 T C 1.783 176.327 174.700 -0.260 0.000 1.044 301 T CA 1.720 63.599 62.100 -0.368 0.000 1.139 301 T CB -1.142 67.483 68.868 -0.405 0.000 0.867 301 T HN 0.384 nan 8.240 nan 0.000 0.454 302 T N 1.781 116.189 114.554 -0.244 0.000 2.708 302 T HA -0.032 4.302 4.350 -0.026 0.000 0.266 302 T C 2.242 176.784 174.700 -0.263 0.000 1.037 302 T CA 0.956 62.935 62.100 -0.201 0.000 1.146 302 T CB -0.178 68.594 68.868 -0.160 0.000 0.865 302 T HN 0.264 nan 8.240 nan 0.000 0.435 303 R N 0.707 120.957 120.500 -0.417 0.000 2.092 303 R HA 0.061 4.386 4.340 -0.026 0.000 0.231 303 R C 2.738 178.621 176.300 -0.694 0.000 1.119 303 R CA 0.672 56.352 56.100 -0.699 0.000 0.970 303 R CB -1.563 28.007 30.300 -1.216 0.000 0.864 303 R HN 0.416 nan 8.270 nan 0.000 0.440 304 C N 0.763 119.765 119.300 -0.497 0.000 2.413 304 C HA -0.120 4.325 4.460 -0.026 0.000 0.276 304 C C 2.811 177.762 174.990 -0.064 0.000 1.236 304 C CA 0.779 59.724 59.018 -0.122 0.000 1.735 304 C CB -0.824 26.887 27.740 -0.048 0.000 2.031 304 C HN 0.542 nan 8.230 nan 0.000 0.474 305 Q N 0.205 119.940 119.800 -0.109 0.000 2.061 305 Q HA -0.258 4.067 4.340 -0.026 0.000 0.204 305 Q C 2.281 178.250 176.000 -0.051 0.000 0.984 305 Q CA 1.740 57.502 55.803 -0.069 0.000 0.846 305 Q CB -0.164 28.526 28.738 -0.081 0.000 0.902 305 Q HN 0.694 nan 8.270 nan 0.000 0.421 306 Q N -0.833 118.920 119.800 -0.078 0.000 2.181 306 Q HA -0.133 4.191 4.340 -0.026 0.000 0.205 306 Q C 1.615 177.616 176.000 0.001 0.000 0.980 306 Q CA 1.231 57.006 55.803 -0.047 0.000 0.862 306 Q CB -0.038 28.658 28.738 -0.070 0.000 0.905 306 Q HN 0.400 nan 8.270 nan 0.000 0.429 307 A N -0.259 122.582 122.820 0.036 0.000 2.275 307 A HA 0.350 4.654 4.320 -0.026 0.000 0.212 307 A C 1.399 179.025 177.584 0.070 0.000 1.201 307 A CA 0.625 52.726 52.037 0.106 0.000 0.843 307 A CB -0.061 19.107 19.000 0.280 0.000 0.873 307 A HN 0.424 nan 8.150 nan 0.000 0.492 308 G N -0.907 107.916 108.800 0.039 0.000 2.136 308 G HA2 -0.200 3.745 3.960 -0.026 0.000 0.242 308 G HA3 -0.200 3.745 3.960 -0.026 0.000 0.242 308 G C -0.034 174.884 174.900 0.029 0.000 0.989 308 G CA 0.309 45.423 45.100 0.025 0.000 0.682 308 G HN 0.450 nan 8.290 nan 0.000 0.522 309 L N 0.901 122.152 121.223 0.047 0.000 2.312 309 L HA 0.585 4.910 4.340 -0.026 0.000 0.281 309 L C 0.307 177.190 176.870 0.021 0.000 1.070 309 L CA -0.557 54.310 54.840 0.045 0.000 0.805 309 L CB 1.672 43.787 42.059 0.094 0.000 1.174 309 L HN 0.088 nan 8.230 nan 0.000 0.434 310 T N 3.720 118.281 114.554 0.012 0.000 2.788 310 T HA 0.474 4.809 4.350 -0.026 0.000 0.296 310 T C 0.145 174.844 174.700 -0.001 0.000 1.009 310 T CA -0.348 61.752 62.100 0.001 0.000 0.949 310 T CB 0.593 69.460 68.868 -0.001 0.000 0.946 310 T HN 0.280 nan 8.240 nan 0.000 0.453 311 I N 3.706 124.277 120.570 0.002 0.000 2.421 311 I HA 0.094 4.248 4.170 -0.026 0.000 0.291 311 I C 1.425 177.543 176.117 0.001 0.000 1.089 311 I CA -0.194 61.112 61.300 0.010 0.000 1.354 311 I CB 0.710 38.739 38.000 0.049 0.000 1.413 311 I HN 0.636 nan 8.210 nan 0.000 0.513 312 E N 5.721 125.898 120.200 -0.037 0.000 2.140 312 E HA 0.124 4.459 4.350 -0.026 0.000 0.191 312 E C 0.450 177.007 176.600 -0.072 0.000 0.973 312 E CA 0.766 57.137 56.400 -0.048 0.000 0.829 312 E CB 0.460 30.122 29.700 -0.063 0.000 0.781 312 E HN 0.513 nan 8.360 nan 0.000 0.466 313 R N 0.832 121.245 120.500 -0.145 0.000 2.799 313 R HA 0.388 4.712 4.340 -0.026 0.000 0.270 313 R C -0.555 175.635 176.300 -0.183 0.000 1.010 313 R CA -0.765 55.221 56.100 -0.191 0.000 0.916 313 R CB 1.387 31.428 30.300 -0.430 0.000 1.228 313 R HN 0.116 nan 8.270 nan 0.000 0.469 314 N N -0.315 118.307 118.700 -0.131 0.000 2.416 314 N HA 0.557 5.281 4.740 -0.026 0.000 0.276 314 N C -1.650 173.812 175.510 -0.080 0.000 1.261 314 N CA -0.827 52.147 53.050 -0.127 0.000 0.790 314 N CB 1.387 39.753 38.487 -0.202 0.000 1.554 314 N HN 0.319 nan 8.380 nan 0.000 0.481 315 L N 0.684 121.863 121.223 -0.074 0.000 2.410 315 L HA 0.659 4.983 4.340 -0.026 0.000 0.270 315 L C -1.485 175.387 176.870 0.003 0.000 0.983 315 L CA -0.613 54.218 54.840 -0.015 0.000 0.822 315 L CB 1.535 43.541 42.059 -0.087 0.000 1.285 315 L HN 0.776 nan 8.230 nan 0.000 0.409 316 I N 3.970 124.584 120.570 0.074 0.000 2.468 316 I HA 0.817 4.972 4.170 -0.026 0.000 0.285 316 I C 0.263 176.469 176.117 0.148 0.000 1.039 316 I CA -0.214 61.074 61.300 -0.020 0.000 1.074 316 I CB 1.660 39.396 38.000 -0.440 0.000 1.228 316 I HN 0.694 nan 8.210 nan 0.000 0.436 317 G N 4.202 113.102 108.800 0.166 0.000 2.352 317 G HA2 0.457 4.402 3.960 -0.026 0.000 0.283 317 G HA3 0.457 4.402 3.960 -0.026 0.000 0.283 317 G C -1.867 172.955 174.900 -0.130 0.000 1.308 317 G CA -0.201 44.884 45.100 -0.025 0.000 0.892 317 G HN 0.703 nan 8.290 nan 0.000 0.504 318 A N -0.330 122.259 122.820 -0.386 0.000 2.444 318 A HA 0.739 5.043 4.320 -0.026 0.000 0.332 318 A C -0.154 177.211 177.584 -0.365 0.000 1.430 318 A CA -0.325 51.575 52.037 -0.228 0.000 0.975 318 A CB -0.192 18.723 19.000 -0.141 0.000 1.147 318 A HN 0.799 nan 8.150 nan 0.000 0.524 319 Y N 0.683 121.064 120.300 0.134 0.000 2.483 319 Y HA 0.235 4.768 4.550 -0.027 0.000 0.258 319 Y C 0.907 176.936 175.900 0.215 0.000 1.083 319 Y CA -0.061 58.169 58.100 0.218 0.000 1.283 319 Y CB 1.156 39.757 38.460 0.234 0.000 1.178 319 Y HN 0.637 nan 8.280 nan 0.000 0.515 320 C N 2.233 121.679 119.300 0.244 0.000 2.781 320 C HA 0.602 5.046 4.460 -0.026 0.000 0.348 320 C C 0.039 175.095 174.990 0.110 0.000 1.051 320 C CA -0.313 58.795 59.018 0.150 0.000 1.347 320 C CB -1.014 26.779 27.740 0.089 0.000 1.846 320 C HN 0.437 nan 8.230 nan 0.000 0.473 321 T N 1.359 115.996 114.554 0.138 0.000 2.919 321 T HA 0.719 5.054 4.350 -0.026 0.000 0.282 321 T C -0.004 174.825 174.700 0.214 0.000 1.020 321 T CA -0.553 61.627 62.100 0.134 0.000 0.994 321 T CB 1.761 70.686 68.868 0.095 0.000 1.180 321 T HN 0.744 nan 8.240 nan 0.000 0.566 322 S N 0.765 116.571 115.700 0.175 0.000 2.204 322 S HA 0.487 4.942 4.470 -0.026 0.000 0.147 322 S C 0.446 175.193 174.600 0.245 0.000 1.711 322 S CA -0.694 57.649 58.200 0.239 0.000 1.274 322 S CB -1.623 61.636 63.200 0.099 0.000 1.257 322 S HN 0.832 nan 8.310 nan 0.000 0.404 323 L N 1.026 122.363 121.223 0.188 0.000 6.032 323 L HA -0.299 4.026 4.340 -0.026 0.000 0.053 323 L C 0.823 177.719 176.870 0.044 0.000 2.286 323 L CA 1.798 56.674 54.840 0.060 0.000 1.682 323 L CB -0.729 41.334 42.059 0.007 0.000 2.737 323 L HN 0.638 nan 8.230 nan 0.000 0.986 324 D N 0.312 120.725 120.400 0.022 0.000 2.587 324 D HA 0.179 4.803 4.640 -0.026 0.000 0.233 324 D C 0.397 176.701 176.300 0.007 0.000 1.213 324 D CA -0.087 53.917 54.000 0.006 0.000 0.827 324 D CB -0.013 40.777 40.800 -0.016 0.000 1.006 324 D HN 0.466 nan 8.370 nan 0.000 0.490 325 M N 0.931 120.549 119.600 0.030 0.000 2.238 325 M HA 0.118 4.582 4.480 -0.026 0.000 0.350 325 M C -0.722 175.596 176.300 0.030 0.000 1.321 325 M CA 0.267 55.580 55.300 0.021 0.000 1.097 325 M CB 0.651 33.283 32.600 0.052 0.000 1.713 325 M HN -0.212 nan 8.290 nan 0.000 0.455 326 T N 5.110 119.675 114.554 0.018 0.000 2.782 326 T HA 0.643 4.977 4.350 -0.026 0.000 0.298 326 T C 0.152 174.885 174.700 0.055 0.000 0.944 326 T CA -0.071 62.049 62.100 0.033 0.000 1.001 326 T CB 0.167 69.040 68.868 0.008 0.000 0.932 326 T HN 0.931 nan 8.240 nan 0.000 0.524 327 G N 2.392 111.250 108.800 0.096 0.000 2.340 327 G HA2 0.610 4.555 3.960 -0.026 0.000 0.299 327 G HA3 0.610 4.555 3.960 -0.026 0.000 0.299 327 G C -1.917 173.119 174.900 0.226 0.000 1.291 327 G CA -0.938 44.233 45.100 0.120 0.000 0.841 327 G HN 0.637 nan 8.290 nan 0.000 0.500 328 F N -0.859 119.104 119.950 0.022 0.000 2.686 328 F HA 0.877 5.388 4.527 -0.026 0.000 0.311 328 F C -0.331 175.481 175.800 0.019 0.000 1.128 328 F CA -0.711 57.306 58.000 0.029 0.000 0.946 328 F CB 1.657 40.681 39.000 0.039 0.000 1.336 328 F HN 0.989 nan 8.300 nan 0.000 0.457 329 S N 1.076 116.843 115.700 0.112 0.000 2.568 329 S HA 0.841 5.296 4.470 -0.026 0.000 0.293 329 S C -1.253 173.467 174.600 0.200 0.000 1.089 329 S CA -0.751 57.453 58.200 0.006 0.000 0.945 329 S CB 1.895 65.086 63.200 -0.015 0.000 1.077 329 S HN 0.767 nan 8.310 nan 0.000 0.485 330 I N 1.705 122.354 120.570 0.132 0.000 2.404 330 I HA 0.434 4.588 4.170 -0.026 0.000 0.293 330 I C -0.494 175.680 176.117 0.094 0.000 0.992 330 I CA -0.328 61.075 61.300 0.172 0.000 1.149 330 I CB 2.224 40.359 38.000 0.224 0.000 1.315 330 I HN 0.658 nan 8.210 nan 0.000 0.446 331 T N 7.155 121.762 114.554 0.088 0.000 2.848 331 T HA 0.602 4.936 4.350 -0.026 0.000 0.285 331 T C -0.471 174.259 174.700 0.050 0.000 0.995 331 T CA -0.486 61.644 62.100 0.051 0.000 0.970 331 T CB 1.270 70.152 68.868 0.023 0.000 0.976 331 T HN 0.263 nan 8.240 nan 0.000 0.441 332 L N 3.814 125.072 121.223 0.057 0.000 2.333 332 L HA 0.683 5.007 4.340 -0.026 0.000 0.280 332 L C -1.052 175.848 176.870 0.049 0.000 1.004 332 L CA -1.111 53.759 54.840 0.051 0.000 0.820 332 L CB 1.761 43.859 42.059 0.066 0.000 1.247 332 L HN 0.383 nan 8.230 nan 0.000 0.416 333 L N 4.270 125.487 121.223 -0.010 0.000 2.349 333 L HA 0.429 4.754 4.340 -0.026 0.000 0.278 333 L C -0.218 176.635 176.870 -0.027 0.000 0.996 333 L CA -0.334 54.490 54.840 -0.027 0.000 0.825 333 L CB 1.505 43.516 42.059 -0.079 0.000 1.243 333 L HN 0.481 nan 8.230 nan 0.000 0.412 334 K N 4.963 125.368 120.400 0.008 0.000 2.379 334 K HA 0.538 4.843 4.320 -0.026 0.000 0.284 334 K C -0.738 175.852 176.600 -0.018 0.000 1.044 334 K CA -0.331 55.959 56.287 0.004 0.000 0.974 334 K CB 0.611 33.131 32.500 0.034 0.000 0.962 334 K HN 0.623 nan 8.250 nan 0.000 0.474 335 V N 0.300 120.197 119.914 -0.027 0.000 3.155 335 V HA 0.646 4.751 4.120 -0.026 0.000 0.313 335 V C -1.054 175.033 176.094 -0.012 0.000 1.162 335 V CA -0.858 61.426 62.300 -0.026 0.000 1.048 335 V CB 1.873 33.664 31.823 -0.054 0.000 1.092 335 V HN 0.997 nan 8.190 nan 0.000 0.447 336 D N -1.424 118.975 120.400 -0.002 0.000 2.744 336 D HA 0.388 5.013 4.640 -0.026 0.000 0.304 336 D C 0.263 176.571 176.300 0.014 0.000 1.179 336 D CA -0.410 53.593 54.000 0.005 0.000 1.024 336 D CB 0.740 41.544 40.800 0.007 0.000 1.453 336 D HN 0.352 nan 8.370 nan 0.000 0.529 337 D N -0.447 119.962 120.400 0.016 0.000 2.157 337 D HA -0.192 4.433 4.640 -0.026 0.000 0.191 337 D C 1.987 178.308 176.300 0.035 0.000 1.004 337 D CA 3.020 57.035 54.000 0.024 0.000 0.854 337 D CB -0.564 40.248 40.800 0.020 0.000 0.936 337 D HN 0.717 nan 8.370 nan 0.000 0.446 338 E N 0.236 120.455 120.200 0.032 0.000 2.072 338 E HA -0.151 4.183 4.350 -0.026 0.000 0.191 338 E C 2.169 178.802 176.600 0.054 0.000 0.985 338 E CA 1.797 58.220 56.400 0.038 0.000 0.801 338 E CB -1.309 28.408 29.700 0.028 0.000 0.750 338 E HN 0.391 nan 8.360 nan 0.000 0.452 339 T N 0.952 115.537 114.554 0.051 0.000 2.777 339 T HA 0.010 4.345 4.350 -0.026 0.000 0.266 339 T C 2.165 176.935 174.700 0.116 0.000 1.040 339 T CA 1.117 63.259 62.100 0.071 0.000 1.141 339 T CB -0.250 68.644 68.868 0.042 0.000 0.868 339 T HN 0.321 nan 8.240 nan 0.000 0.444 340 L N 0.835 122.112 121.223 0.089 0.000 2.127 340 L HA -0.098 4.226 4.340 -0.026 0.000 0.211 340 L C 3.017 179.992 176.870 0.176 0.000 1.089 340 L CA 1.143 56.059 54.840 0.126 0.000 0.757 340 L CB -0.640 41.458 42.059 0.064 0.000 0.899 340 L HN 0.279 nan 8.230 nan 0.000 0.434 341 A N -0.162 122.731 122.820 0.122 0.000 1.968 341 A HA -0.093 4.211 4.320 -0.026 0.000 0.217 341 A C 2.218 179.878 177.584 0.126 0.000 1.169 341 A CA 1.033 53.135 52.037 0.109 0.000 0.638 341 A CB -0.460 18.583 19.000 0.071 0.000 0.812 341 A HN 0.357 nan 8.150 nan 0.000 0.446 342 L N -1.756 119.550 121.223 0.138 0.000 2.141 342 L HA -0.163 4.162 4.340 -0.026 0.000 0.209 342 L C 2.565 179.555 176.870 0.200 0.000 1.094 342 L CA 0.982 55.903 54.840 0.135 0.000 0.763 342 L CB -0.422 41.708 42.059 0.117 0.000 0.908 342 L HN 0.768 nan 8.230 nan 0.000 0.437 343 W N 1.681 123.031 121.300 0.083 0.000 2.379 343 W HA -0.204 4.442 4.660 -0.023 0.000 0.307 343 W C 1.630 178.299 176.519 0.250 0.000 1.200 343 W CA 1.549 58.981 57.345 0.144 0.000 1.297 343 W CB 0.006 29.512 29.460 0.077 0.000 1.140 343 W HN 0.230 nan 8.180 nan 0.000 0.507 344 D N 0.781 121.325 120.400 0.240 0.000 2.312 344 D HA 0.034 4.659 4.640 -0.026 0.000 0.211 344 D C 0.969 177.378 176.300 0.181 0.000 0.964 344 D CA 0.773 54.855 54.000 0.137 0.000 0.877 344 D CB -0.492 40.374 40.800 0.110 0.000 0.924 344 D HN -0.045 nan 8.370 nan 0.000 0.515 345 A N 1.645 124.546 122.820 0.135 0.000 2.466 345 A HA 0.256 4.561 4.320 -0.026 0.000 0.238 345 A C -2.130 175.458 177.584 0.006 0.000 1.074 345 A CA -0.870 51.208 52.037 0.068 0.000 0.774 345 A CB -0.262 18.753 19.000 0.024 0.000 1.015 345 A HN -0.066 nan 8.150 nan 0.000 0.498 346 P HA 0.130 nan 4.420 nan 0.000 0.263 346 P C -0.635 176.340 177.300 -0.542 0.000 1.168 346 P CA 0.512 63.447 63.100 -0.276 0.000 0.759 346 P CB 0.426 32.045 31.700 -0.136 0.000 0.782 347 V N 5.152 124.496 119.914 -0.950 0.000 2.733 347 V HA 0.386 4.491 4.120 -0.026 0.000 0.306 347 V C -1.269 174.276 176.094 -0.915 0.000 1.084 347 V CA -0.452 61.330 62.300 -0.863 0.000 0.905 347 V CB 1.684 32.915 31.823 -0.986 0.000 1.010 347 V HN 0.535 nan 8.190 nan 0.000 0.424 348 H N 4.725 123.652 119.070 -0.239 0.000 2.569 348 H HA 0.498 5.038 4.556 -0.026 0.000 0.247 348 H C -0.152 175.108 175.328 -0.113 0.000 1.346 348 H CA 0.139 56.097 56.048 -0.150 0.000 1.502 348 H CB 1.430 31.137 29.762 -0.091 0.000 1.512 348 H HN 0.828 nan 8.280 nan 0.000 0.502 349 T N -1.399 113.130 114.554 -0.042 0.000 2.901 349 T HA 0.306 4.640 4.350 -0.026 0.000 0.293 349 T C -2.092 172.568 174.700 -0.068 0.000 1.084 349 T CA -2.228 59.843 62.100 -0.050 0.000 1.008 349 T CB 2.887 71.737 68.868 -0.031 0.000 1.170 349 T HN -0.095 nan 8.240 nan 0.000 0.509 350 P HA -0.066 nan 4.420 nan 0.000 0.216 350 P C 1.338 178.577 177.300 -0.102 0.000 1.154 350 P CA 1.832 64.805 63.100 -0.212 0.000 0.865 350 P CB -0.107 31.276 31.700 -0.529 0.000 0.789 351 A N -2.262 120.486 122.820 -0.120 0.000 2.063 351 A HA 0.192 4.497 4.320 -0.026 0.000 0.211 351 A C 0.892 178.582 177.584 0.177 0.000 1.177 351 A CA 0.494 52.523 52.037 -0.013 0.000 0.759 351 A CB -0.220 18.672 19.000 -0.181 0.000 0.857 351 A HN 0.091 nan 8.150 nan 0.000 0.468 352 L N 0.360 121.642 121.223 0.098 0.000 2.381 352 L HA 0.487 4.811 4.340 -0.026 0.000 0.274 352 L C -1.115 175.615 176.870 -0.233 0.000 0.988 352 L CA -0.641 54.174 54.840 -0.042 0.000 0.824 352 L CB 1.932 43.843 42.059 -0.248 0.000 1.263 352 L HN 0.255 nan 8.230 nan 0.000 0.410 353 N N 3.341 121.950 118.700 -0.152 0.000 2.454 353 N HA 0.644 5.369 4.740 -0.026 0.000 0.291 353 N C -1.842 173.706 175.510 0.063 0.000 1.079 353 N CA -0.436 52.542 53.050 -0.120 0.000 0.893 353 N CB 1.512 40.042 38.487 0.071 0.000 1.512 353 N HN 0.492 nan 8.380 nan 0.000 0.497 354 W N 2.136 123.361 121.300 -0.125 0.000 3.161 354 W HA 0.764 5.412 4.660 -0.020 0.000 0.314 354 W C -0.720 175.707 176.519 -0.153 0.000 1.245 354 W CA -1.237 56.050 57.345 -0.096 0.000 1.191 354 W CB 0.185 29.581 29.460 -0.108 0.000 1.392 354 W HN 0.508 nan 8.180 nan 0.000 0.568 355 G N 0.000 108.957 108.800 0.262 0.000 5.446 355 G HA2 0.000 3.945 3.960 -0.026 0.000 0.244 355 G HA3 0.000 3.945 3.960 -0.026 0.000 0.244 355 G CA 0.000 45.227 45.100 0.211 0.000 0.502 355 G HN 0.000 nan 8.290 nan 0.000 0.925