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 3p0w_1_B DATA FIRST_RESID 6 DATA SEQUENCE HTPRVTEMQV IPVAGRDSML LNLCGAHAPF FTRNLVILKD NAGRTGVGEV DATA SEQUENCE PGGEGIRQAL ERVIPLVVGQ SIGRTNGVLS SIRRALAXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXEINLRM DNVITAVEAA LLDLLGQFLE VPVAELLGAG DATA SEQUENCE QQRDSAPMLA YLFYVGDRRK TDLPYLEGAN GADDWLRLRH EAAMTPAAIA DATA SEQUENCE RLAEAATERY GFADFKLKGG VMPGAEEMEA IAAIKARFPH ARVTLDPNGA DATA SEQUENCE WSLNEAIALC KGQGHLVAYA EDPCGPEAGY SGREVMAEFK RATGIPTATN DATA SEQUENCE MIATDWRQMG HAVQLHAVDI PLADPHFWTM QGSVRVAQLC DEWGLTWGSH DATA SEQUENCE SNNHFDVSLA MFTHVAAAAP GNITAIDTHW IWQEAQERLT REPLRIQGGH DATA SEQUENCE VAVPERPGLG IEIDMDRVMA AHALYKTLGP GARDDAMAMQ YLVPGWTYDP DATA SEQUENCE KRPSL 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.309 175.328 -0.032 0.000 0.993 6 H CA 0.000 56.054 56.048 0.010 0.000 1.023 6 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 7 T N 3.079 117.620 114.554 -0.021 0.000 2.910 7 T HA 0.501 4.852 4.350 0.000 0.000 0.293 7 T C -2.377 172.025 174.700 -0.496 0.000 1.015 7 T CA -1.668 60.221 62.100 -0.351 0.000 1.094 7 T CB 1.228 69.968 68.868 -0.214 0.000 0.968 7 T HN 0.214 nan 8.240 nan 0.000 0.521 8 P HA 0.196 nan 4.420 nan 0.000 0.266 8 P C -0.261 176.839 177.300 -0.334 0.000 1.193 8 P CA -0.184 62.641 63.100 -0.459 0.000 0.770 8 P CB 0.397 31.808 31.700 -0.482 0.000 0.836 9 R N 0.910 121.260 120.500 -0.251 0.000 2.740 9 R HA 0.509 4.849 4.340 0.000 0.000 0.282 9 R C -0.917 175.302 176.300 -0.136 0.000 0.969 9 R CA -1.269 54.720 56.100 -0.185 0.000 0.918 9 R CB 1.391 31.585 30.300 -0.178 0.000 1.175 9 R HN 0.165 nan 8.270 nan 0.000 0.464 10 V N 2.092 121.942 119.914 -0.107 0.000 2.585 10 V HA -0.021 4.099 4.120 0.000 0.000 0.296 10 V C 1.337 177.389 176.094 -0.071 0.000 1.035 10 V CA 0.694 62.945 62.300 -0.082 0.000 1.084 10 V CB 1.095 32.878 31.823 -0.066 0.000 0.953 10 V HN 1.065 nan 8.190 nan 0.000 0.483 11 T N 1.015 115.531 114.554 -0.063 0.000 3.018 11 T HA 0.299 4.649 4.350 0.000 0.000 0.246 11 T C 0.353 175.027 174.700 -0.044 0.000 1.026 11 T CA -0.106 61.962 62.100 -0.053 0.000 1.081 11 T CB 0.380 69.218 68.868 -0.051 0.000 0.970 11 T HN 0.648 nan 8.240 nan 0.000 0.475 12 E N 0.322 120.495 120.200 -0.044 0.000 2.340 12 E HA 0.621 4.971 4.350 0.000 0.000 0.273 12 E C -1.667 174.907 176.600 -0.043 0.000 0.891 12 E CA -0.725 55.651 56.400 -0.041 0.000 0.757 12 E CB 2.848 32.524 29.700 -0.040 0.000 1.231 12 E HN 0.204 nan 8.360 nan 0.000 0.439 13 M N 2.225 121.800 119.600 -0.041 0.000 2.263 13 M HA 0.296 4.776 4.480 0.000 0.000 0.295 13 M C -1.779 174.492 176.300 -0.048 0.000 1.028 13 M CA -0.267 55.007 55.300 -0.043 0.000 0.921 13 M CB 1.705 34.282 32.600 -0.038 0.000 1.601 13 M HN 0.447 nan 8.290 nan 0.000 0.440 14 Q N 2.929 122.695 119.800 -0.057 0.000 2.342 14 Q HA 0.688 5.028 4.340 0.000 0.000 0.267 14 Q C -1.468 174.483 176.000 -0.081 0.000 1.038 14 Q CA -0.959 54.801 55.803 -0.073 0.000 0.832 14 Q CB 3.213 31.900 28.738 -0.085 0.000 1.323 14 Q HN 0.592 nan 8.270 nan 0.000 0.448 15 V N 4.178 124.036 119.914 -0.093 0.000 2.376 15 V HA 0.464 4.584 4.120 0.000 0.000 0.287 15 V C -0.577 175.427 176.094 -0.151 0.000 1.015 15 V CA -0.446 61.794 62.300 -0.099 0.000 0.834 15 V CB 1.186 32.966 31.823 -0.071 0.000 1.001 15 V HN 0.650 nan 8.190 nan 0.000 0.428 16 I N 7.169 127.630 120.570 -0.180 0.000 2.448 16 I HA 0.378 4.548 4.170 0.000 0.000 0.281 16 I C -2.611 173.356 176.117 -0.249 0.000 1.027 16 I CA -1.994 59.142 61.300 -0.273 0.000 1.111 16 I CB 2.464 40.287 38.000 -0.295 0.000 1.236 16 I HN 0.399 nan 8.210 nan 0.000 0.452 17 P HA 0.167 nan 4.420 nan 0.000 0.276 17 P C -0.660 176.445 177.300 -0.324 0.000 1.230 17 P CA -0.159 62.654 63.100 -0.480 0.000 0.776 17 P CB 1.049 32.050 31.700 -1.166 0.000 0.888 18 V N -0.341 119.435 119.914 -0.230 0.000 2.914 18 V HA 0.967 5.088 4.120 0.000 0.000 0.314 18 V C -0.741 175.356 176.094 0.004 0.000 1.084 18 V CA -1.489 60.743 62.300 -0.114 0.000 0.963 18 V CB 1.794 33.430 31.823 -0.312 0.000 1.025 18 V HN 0.615 nan 8.190 nan 0.000 0.432 19 A N 1.388 124.258 122.820 0.084 0.000 2.386 19 A HA 1.037 5.357 4.320 0.000 0.000 0.311 19 A C 0.031 177.683 177.584 0.113 0.000 1.068 19 A CA -0.085 51.987 52.037 0.058 0.000 0.743 19 A CB 1.609 20.656 19.000 0.077 0.000 1.258 19 A HN 1.937 nan 8.150 nan 0.000 0.429 20 G N 0.273 108.881 108.800 -0.320 0.000 2.714 20 G HA2 0.644 4.604 3.960 0.000 0.000 0.292 20 G HA3 0.644 4.604 3.960 0.000 0.000 0.292 20 G C -0.857 173.974 174.900 -0.114 0.000 1.308 20 G CA -0.859 44.085 45.100 -0.260 0.000 0.964 20 G HN 0.763 nan 8.290 nan 0.000 0.484 21 R N -0.225 120.333 120.500 0.096 0.000 2.604 21 R HA 0.556 4.896 4.340 0.000 0.000 0.287 21 R C -1.407 175.007 176.300 0.189 0.000 0.970 21 R CA -0.631 55.496 56.100 0.046 0.000 0.946 21 R CB 1.924 32.192 30.300 -0.053 0.000 1.127 21 R HN 0.478 nan 8.270 nan 0.000 0.473 22 D N -0.184 120.283 120.400 0.112 0.000 2.645 22 D HA 0.292 4.932 4.640 0.000 0.000 0.228 22 D C -0.658 175.722 176.300 0.134 0.000 1.148 22 D CA -0.361 53.714 54.000 0.126 0.000 0.860 22 D CB 2.028 42.906 40.800 0.130 0.000 1.548 22 D HN 0.300 nan 8.370 nan 0.000 0.460 23 S N 1.039 116.767 115.700 0.047 0.000 2.608 23 S HA 0.127 4.597 4.470 0.000 0.000 0.261 23 S C 0.905 175.399 174.600 -0.176 0.000 1.314 23 S CA -0.452 57.732 58.200 -0.027 0.000 0.992 23 S CB 0.430 63.546 63.200 -0.140 0.000 0.935 23 S HN 0.562 nan 8.310 nan 0.000 0.564 24 M N 2.504 121.835 119.600 -0.448 0.000 3.759 24 M HA 0.178 4.658 4.480 0.000 0.000 0.190 24 M C -1.159 174.875 176.300 -0.443 0.000 1.478 24 M CA -0.071 54.890 55.300 -0.564 0.000 1.691 24 M CB -0.984 31.063 32.600 -0.923 0.000 1.113 24 M HN 0.434 nan 8.290 nan 0.000 0.542 25 L N 1.972 122.838 121.223 -0.595 0.000 2.455 25 L HA 0.108 4.448 4.340 0.000 0.000 0.272 25 L C -0.366 176.202 176.870 -0.504 0.000 1.174 25 L CA -0.493 53.848 54.840 -0.833 0.000 0.869 25 L CB 0.077 41.073 42.059 -1.773 0.000 1.130 25 L HN 0.288 nan 8.230 nan 0.000 0.474 26 L N 4.003 125.107 121.223 -0.198 0.000 2.325 26 L HA 0.429 4.769 4.340 0.000 0.000 0.279 26 L C 0.028 176.956 176.870 0.097 0.000 1.054 26 L CA 0.137 54.950 54.840 -0.044 0.000 0.804 26 L CB 1.216 43.282 42.059 0.012 0.000 1.200 26 L HN 0.834 nan 8.230 nan 0.000 0.436 27 N N 0.797 119.549 118.700 0.087 0.000 3.243 27 N HA 0.289 5.030 4.740 0.000 0.000 0.280 27 N C 0.294 175.911 175.510 0.178 0.000 1.545 27 N CA -0.894 52.255 53.050 0.164 0.000 0.854 27 N CB 0.488 39.118 38.487 0.237 0.000 1.612 27 N HN 0.355 nan 8.380 nan 0.000 0.577 28 L N -0.388 120.964 121.223 0.215 0.000 2.129 28 L HA -0.120 4.220 4.340 0.000 0.000 0.212 28 L C 0.786 177.940 176.870 0.474 0.000 1.087 28 L CA 1.380 56.393 54.840 0.289 0.000 0.757 28 L CB -0.336 41.873 42.059 0.251 0.000 0.896 28 L HN 0.761 nan 8.230 nan 0.000 0.434 29 C N -0.106 119.425 119.300 0.385 0.000 2.626 29 C HA 0.401 4.861 4.460 0.000 0.000 0.266 29 C C 1.359 176.507 174.990 0.262 0.000 1.317 29 C CA 0.210 59.479 59.018 0.417 0.000 1.716 29 C CB -1.329 26.511 27.740 0.166 0.000 1.819 29 C HN 0.857 nan 8.230 nan 0.000 0.578 30 G N 0.284 109.052 108.800 -0.054 0.000 2.348 30 G HA2 0.356 4.316 3.960 0.000 0.000 0.199 30 G HA3 0.356 4.316 3.960 0.000 0.000 0.199 30 G C -0.926 173.807 174.900 -0.279 0.000 1.235 30 G CA 0.117 44.849 45.100 -0.614 0.000 1.264 30 G HN 1.013 nan 8.290 nan 0.000 0.543 31 A N -0.523 122.179 122.820 -0.198 0.000 2.422 31 A HA 0.794 5.114 4.320 0.000 0.000 0.302 31 A C -0.396 177.228 177.584 0.068 0.000 1.041 31 A CA -0.298 51.688 52.037 -0.085 0.000 0.708 31 A CB 0.727 19.648 19.000 -0.132 0.000 1.257 31 A HN 0.924 nan 8.150 nan 0.000 0.414 32 H N 1.108 120.109 119.070 -0.114 0.000 2.928 32 H HA 0.302 4.858 4.556 0.000 0.000 0.338 32 H C 1.072 176.439 175.328 0.065 0.000 1.047 32 H CA 0.292 56.297 56.048 -0.072 0.000 1.435 32 H CB 1.037 30.685 29.762 -0.190 0.000 1.428 32 H HN 0.877 nan 8.280 nan 0.000 0.590 33 A N 5.010 127.924 122.820 0.158 0.000 2.386 33 A HA 0.080 4.400 4.320 0.000 0.000 0.246 33 A C -1.319 176.263 177.584 -0.003 0.000 1.089 33 A CA -1.239 50.858 52.037 0.101 0.000 0.790 33 A CB -0.007 19.040 19.000 0.078 0.000 1.042 33 A HN 0.557 nan 8.150 nan 0.000 0.497 34 P HA -0.012 nan 4.420 nan 0.000 0.222 34 P C -0.431 176.457 177.300 -0.686 0.000 1.147 34 P CA 1.213 63.822 63.100 -0.818 0.000 0.790 34 P CB -0.028 30.892 31.700 -1.301 0.000 0.780 35 F N -0.606 119.318 119.950 -0.042 0.000 2.551 35 F HA 0.494 5.021 4.527 0.000 0.000 0.316 35 F C 0.121 175.980 175.800 0.098 0.000 1.089 35 F CA -1.456 56.549 58.000 0.009 0.000 0.915 35 F CB 1.254 40.219 39.000 -0.058 0.000 1.186 35 F HN -0.261 nan 8.300 nan 0.000 0.456 36 F N -0.429 119.620 119.950 0.165 0.000 2.579 36 F HA 0.915 5.442 4.527 0.000 0.000 0.324 36 F C -0.487 175.422 175.800 0.181 0.000 1.058 36 F CA -1.104 56.951 58.000 0.092 0.000 0.944 36 F CB 1.394 40.382 39.000 -0.021 0.000 1.245 36 F HN 0.481 nan 8.300 nan 0.000 0.477 37 T N 0.353 115.014 114.554 0.178 0.000 2.912 37 T HA 0.820 5.170 4.350 0.000 0.000 0.288 37 T C -0.687 174.162 174.700 0.249 0.000 1.030 37 T CA -1.005 61.177 62.100 0.137 0.000 1.020 37 T CB 1.965 70.949 68.868 0.194 0.000 1.056 37 T HN 0.800 nan 8.240 nan 0.000 0.480 38 R N 1.578 122.197 120.500 0.198 0.000 2.808 38 R HA 0.503 4.843 4.340 0.000 0.000 0.272 38 R C -1.101 175.219 176.300 0.033 0.000 0.995 38 R CA -0.891 55.328 56.100 0.199 0.000 0.917 38 R CB 1.645 32.176 30.300 0.384 0.000 1.217 38 R HN 0.684 nan 8.270 nan 0.000 0.471 39 N N 1.859 120.571 118.700 0.020 0.000 2.408 39 N HA 0.377 5.117 4.740 0.000 0.000 0.280 39 N C -0.635 174.854 175.510 -0.034 0.000 1.002 39 N CA -0.590 52.433 53.050 -0.045 0.000 0.907 39 N CB 1.614 40.084 38.487 -0.028 0.000 1.161 39 N HN 0.284 nan 8.380 nan 0.000 0.488 40 L N -0.362 120.812 121.223 -0.081 0.000 2.342 40 L HA 0.745 5.085 4.340 0.000 0.000 0.271 40 L C -0.298 176.530 176.870 -0.071 0.000 1.008 40 L CA -1.051 53.749 54.840 -0.068 0.000 0.818 40 L CB 0.892 42.893 42.059 -0.097 0.000 1.296 40 L HN 0.067 nan 8.230 nan 0.000 0.427 41 V N 3.471 123.355 119.914 -0.049 0.000 2.417 41 V HA 0.532 4.652 4.120 0.000 0.000 0.291 41 V C -0.107 175.956 176.094 -0.052 0.000 1.024 41 V CA -0.258 62.012 62.300 -0.050 0.000 0.861 41 V CB 1.657 33.461 31.823 -0.032 0.000 0.985 41 V HN 0.684 nan 8.190 nan 0.000 0.436 42 I N 6.378 126.913 120.570 -0.059 0.000 2.382 42 I HA 0.440 4.610 4.170 0.000 0.000 0.285 42 I C -0.646 175.441 176.117 -0.049 0.000 1.007 42 I CA -0.300 60.967 61.300 -0.055 0.000 1.142 42 I CB 1.451 39.412 38.000 -0.065 0.000 1.289 42 I HN 0.320 nan 8.210 nan 0.000 0.453 43 L N 6.674 127.871 121.223 -0.044 0.000 2.331 43 L HA 0.578 4.918 4.340 0.000 0.000 0.275 43 L C -0.269 176.575 176.870 -0.042 0.000 1.022 43 L CA -0.808 54.007 54.840 -0.043 0.000 0.812 43 L CB 1.721 43.755 42.059 -0.043 0.000 1.257 43 L HN 0.497 nan 8.230 nan 0.000 0.435 44 K N 1.330 121.703 120.400 -0.044 0.000 2.375 44 K HA 0.478 4.798 4.320 0.000 0.000 0.249 44 K C -1.496 175.072 176.600 -0.053 0.000 0.942 44 K CA -0.906 55.355 56.287 -0.044 0.000 0.806 44 K CB 2.399 34.876 32.500 -0.039 0.000 1.227 44 K HN 0.601 nan 8.250 nan 0.000 0.430 45 D N -0.064 120.301 120.400 -0.058 0.000 2.497 45 D HA 0.179 4.819 4.640 0.000 0.000 0.243 45 D C 0.407 176.661 176.300 -0.077 0.000 1.039 45 D CA -0.693 53.260 54.000 -0.079 0.000 1.052 45 D CB 0.450 41.188 40.800 -0.104 0.000 1.344 45 D HN 0.241 nan 8.370 nan 0.000 0.553 46 N N -0.197 118.444 118.700 -0.099 0.000 2.133 46 N HA -0.185 4.555 4.740 0.000 0.000 0.193 46 N C 1.299 176.766 175.510 -0.071 0.000 1.012 46 N CA 2.052 55.045 53.050 -0.094 0.000 0.871 46 N CB -0.436 37.969 38.487 -0.137 0.000 1.011 46 N HN 0.628 nan 8.380 nan 0.000 0.435 47 A N -1.198 121.578 122.820 -0.074 0.000 2.307 47 A HA 0.505 4.825 4.320 0.000 0.000 0.218 47 A C 1.444 179.019 177.584 -0.016 0.000 1.228 47 A CA 0.648 52.663 52.037 -0.037 0.000 0.857 47 A CB -0.290 18.693 19.000 -0.029 0.000 0.897 47 A HN 0.341 nan 8.150 nan 0.000 0.495 48 G N -0.690 108.095 108.800 -0.024 0.000 2.175 48 G HA2 -0.239 3.722 3.960 0.000 0.000 0.244 48 G HA3 -0.239 3.722 3.960 0.000 0.000 0.244 48 G C 0.391 175.284 174.900 -0.012 0.000 0.982 48 G CA 0.268 45.359 45.100 -0.015 0.000 0.641 48 G HN 0.613 nan 8.290 nan 0.000 0.527 49 R N -0.084 120.408 120.500 -0.015 0.000 2.553 49 R HA 0.666 5.007 4.340 0.000 0.000 0.263 49 R C -0.400 175.889 176.300 -0.019 0.000 1.066 49 R CA 0.005 56.100 56.100 -0.009 0.000 1.135 49 R CB 0.872 31.173 30.300 0.002 0.000 1.148 49 R HN 0.132 nan 8.270 nan 0.000 0.558 50 T N 0.068 114.613 114.554 -0.015 0.000 2.861 50 T HA 0.510 4.860 4.350 0.000 0.000 0.287 50 T C -0.490 174.197 174.700 -0.022 0.000 1.003 50 T CA -0.730 61.357 62.100 -0.021 0.000 0.977 50 T CB 1.940 70.796 68.868 -0.019 0.000 0.996 50 T HN 0.728 nan 8.240 nan 0.000 0.448 51 G N 1.045 109.828 108.800 -0.029 0.000 2.482 51 G HA2 0.745 4.705 3.960 0.000 0.000 0.317 51 G HA3 0.745 4.705 3.960 0.000 0.000 0.317 51 G C -0.879 174.001 174.900 -0.034 0.000 1.241 51 G CA -0.805 44.276 45.100 -0.032 0.000 0.967 51 G HN 0.896 nan 8.290 nan 0.000 0.482 52 V N -1.032 118.862 119.914 -0.034 0.000 2.925 52 V HA 1.028 5.148 4.120 0.000 0.000 0.311 52 V C 0.034 176.110 176.094 -0.030 0.000 1.104 52 V CA -0.423 61.857 62.300 -0.033 0.000 0.954 52 V CB 1.637 33.442 31.823 -0.030 0.000 1.022 52 V HN 1.393 nan 8.190 nan 0.000 0.427 53 G N 1.386 110.171 108.800 -0.025 0.000 2.612 53 G HA2 0.698 4.658 3.960 0.000 0.000 0.298 53 G HA3 0.698 4.658 3.960 0.000 0.000 0.298 53 G C -1.674 173.230 174.900 0.007 0.000 1.336 53 G CA -0.549 44.544 45.100 -0.012 0.000 0.953 53 G HN 1.090 nan 8.290 nan 0.000 0.482 54 E N -0.110 120.115 120.200 0.043 0.000 2.256 54 E HA 0.601 4.951 4.350 0.000 0.000 0.268 54 E C -0.837 175.850 176.600 0.144 0.000 0.877 54 E CA -0.773 55.675 56.400 0.080 0.000 0.757 54 E CB 2.386 32.151 29.700 0.107 0.000 1.183 54 E HN 0.641 nan 8.360 nan 0.000 0.418 55 V N 0.408 120.390 119.914 0.113 0.000 3.167 55 V HA 0.684 4.804 4.120 0.000 0.000 0.310 55 V C -2.796 173.337 176.094 0.065 0.000 1.207 55 V CA -2.679 59.691 62.300 0.117 0.000 1.059 55 V CB 1.345 33.259 31.823 0.151 0.000 1.079 55 V HN 0.558 nan 8.190 nan 0.000 0.446 56 P HA 0.196 nan 4.420 nan 0.000 0.264 56 P C 0.411 177.766 177.300 0.090 0.000 1.179 56 P CA 1.168 64.316 63.100 0.080 0.000 0.763 56 P CB 0.180 31.933 31.700 0.087 0.000 0.806 57 G N 1.344 110.213 108.800 0.115 0.000 2.653 57 G HA2 0.511 4.472 3.960 0.000 0.000 0.265 57 G HA3 0.511 4.472 3.960 0.000 0.000 0.265 57 G C -0.024 174.922 174.900 0.077 0.000 1.237 57 G CA 0.097 45.252 45.100 0.091 0.000 0.946 57 G HN 0.811 nan 8.290 nan 0.000 0.522 58 G N -1.281 107.562 108.800 0.072 0.000 2.435 58 G HA2 0.204 4.165 3.960 0.000 0.000 0.603 58 G HA3 0.204 4.165 3.960 0.000 0.000 0.603 58 G C 0.100 175.036 174.900 0.060 0.000 1.496 58 G CA 0.497 45.640 45.100 0.071 0.000 0.896 58 G HN 0.762 nan 8.290 nan 0.000 0.657 59 E N 0.662 120.902 120.200 0.068 0.000 2.152 59 E HA 0.035 4.385 4.350 0.000 0.000 0.192 59 E C 2.447 179.070 176.600 0.038 0.000 0.983 59 E CA 2.747 59.184 56.400 0.061 0.000 0.818 59 E CB -0.489 29.249 29.700 0.064 0.000 0.758 59 E HN 0.855 nan 8.360 nan 0.000 0.467 60 G N 0.606 109.425 108.800 0.033 0.000 2.402 60 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 60 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 60 G C 1.689 176.603 174.900 0.023 0.000 1.162 60 G CA 0.846 45.961 45.100 0.024 0.000 0.777 60 G HN 0.318 nan 8.290 nan 0.000 0.539 61 I N -0.063 120.523 120.570 0.027 0.000 2.252 61 I HA -0.088 4.082 4.170 0.000 0.000 0.245 61 I C 2.837 178.963 176.117 0.016 0.000 1.102 61 I CA 0.808 62.124 61.300 0.027 0.000 1.385 61 I CB -0.200 37.822 38.000 0.037 0.000 1.064 61 I HN 0.109 nan 8.210 nan 0.000 0.414 62 R N 0.955 121.461 120.500 0.010 0.000 2.081 62 R HA -0.205 4.135 4.340 0.000 0.000 0.235 62 R C 2.248 178.547 176.300 -0.000 0.000 1.131 62 R CA 1.664 57.761 56.100 -0.006 0.000 0.960 62 R CB -0.123 30.169 30.300 -0.014 0.000 0.856 62 R HN 0.440 nan 8.270 nan 0.000 0.436 63 Q N -0.424 119.383 119.800 0.010 0.000 2.079 63 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 63 Q C 2.142 178.145 176.000 0.006 0.000 0.974 63 Q CA 1.519 57.327 55.803 0.010 0.000 0.840 63 Q CB -0.094 28.653 28.738 0.015 0.000 0.898 63 Q HN 0.419 nan 8.270 nan 0.000 0.430 64 A N 0.986 123.812 122.820 0.009 0.000 1.902 64 A HA -0.172 4.149 4.320 0.000 0.000 0.217 64 A C 2.075 179.662 177.584 0.005 0.000 1.181 64 A CA 1.136 53.178 52.037 0.009 0.000 0.623 64 A CB -0.701 18.307 19.000 0.014 0.000 0.818 64 A HN 0.287 nan 8.150 nan 0.000 0.443 65 L N -0.691 120.533 121.223 0.002 0.000 2.083 65 L HA -0.181 4.160 4.340 0.000 0.000 0.209 65 L C 2.679 179.542 176.870 -0.011 0.000 1.083 65 L CA 1.366 56.204 54.840 -0.004 0.000 0.752 65 L CB -0.481 41.572 42.059 -0.009 0.000 0.899 65 L HN 0.424 nan 8.230 nan 0.000 0.433 66 E N -0.119 120.074 120.200 -0.011 0.000 2.106 66 E HA -0.240 4.110 4.350 0.000 0.000 0.192 66 E C 2.224 178.819 176.600 -0.009 0.000 0.984 66 E CA 0.868 57.260 56.400 -0.013 0.000 0.806 66 E CB -0.061 29.633 29.700 -0.011 0.000 0.750 66 E HN 0.389 nan 8.360 nan 0.000 0.458 67 R N 1.186 121.683 120.500 -0.005 0.000 2.096 67 R HA -0.106 4.235 4.340 0.000 0.000 0.235 67 R C 2.238 178.535 176.300 -0.005 0.000 1.127 67 R CA 1.459 57.557 56.100 -0.003 0.000 0.968 67 R CB -0.044 30.256 30.300 0.000 0.000 0.861 67 R HN 0.142 nan 8.270 nan 0.000 0.440 68 V N -1.801 118.110 119.914 -0.005 0.000 3.623 68 V HA 0.102 4.222 4.120 0.000 0.000 0.271 68 V C 1.767 177.855 176.094 -0.011 0.000 1.248 68 V CA 0.487 62.783 62.300 -0.006 0.000 1.156 68 V CB -0.400 31.421 31.823 -0.003 0.000 0.870 68 V HN 0.218 nan 8.190 nan 0.000 0.453 69 I N 0.969 121.531 120.570 -0.014 0.000 2.248 69 I HA -0.130 4.040 4.170 0.000 0.000 0.248 69 I C 0.011 176.116 176.117 -0.019 0.000 1.107 69 I CA 1.809 63.098 61.300 -0.019 0.000 1.373 69 I CB -1.226 36.761 38.000 -0.021 0.000 1.055 69 I HN 0.396 nan 8.210 nan 0.000 0.418 70 P HA -0.139 nan 4.420 nan 0.000 0.217 70 P C 1.757 179.048 177.300 -0.016 0.000 1.150 70 P CA 1.307 64.397 63.100 -0.016 0.000 0.832 70 P CB -0.038 31.654 31.700 -0.012 0.000 0.787 71 L N -1.759 119.456 121.223 -0.014 0.000 2.549 71 L HA -0.072 4.269 4.340 0.000 0.000 0.229 71 L C 1.762 178.622 176.870 -0.018 0.000 1.158 71 L CA 0.808 55.640 54.840 -0.013 0.000 0.842 71 L CB -0.389 41.665 42.059 -0.009 0.000 0.952 71 L HN -0.060 nan 8.230 nan 0.000 0.452 72 V N -2.005 117.896 119.914 -0.021 0.000 2.948 72 V HA 0.065 4.185 4.120 0.000 0.000 0.234 72 V C 1.039 177.113 176.094 -0.034 0.000 1.205 72 V CA -0.054 62.230 62.300 -0.027 0.000 1.234 72 V CB 0.928 32.735 31.823 -0.026 0.000 1.020 72 V HN -0.097 nan 8.190 nan 0.000 0.491 73 V N 2.164 122.058 119.914 -0.033 0.000 2.617 73 V HA 0.403 4.523 4.120 0.000 0.000 0.304 73 V C 1.492 177.562 176.094 -0.039 0.000 1.040 73 V CA 1.634 63.912 62.300 -0.038 0.000 1.149 73 V CB -0.134 31.669 31.823 -0.034 0.000 0.914 73 V HN 0.806 nan 8.190 nan 0.000 0.487 74 G N 3.213 111.984 108.800 -0.048 0.000 2.195 74 G HA2 -0.178 3.782 3.960 0.000 0.000 0.246 74 G HA3 -0.178 3.782 3.960 0.000 0.000 0.246 74 G C 0.179 175.045 174.900 -0.057 0.000 0.984 74 G CA -0.114 44.956 45.100 -0.051 0.000 0.633 74 G HN 0.597 nan 8.290 nan 0.000 0.525 75 Q N 0.602 120.368 119.800 -0.056 0.000 2.260 75 Q HA 0.548 4.888 4.340 0.000 0.000 0.238 75 Q C 0.368 176.320 176.000 -0.080 0.000 0.948 75 Q CA 0.147 55.916 55.803 -0.056 0.000 0.895 75 Q CB 1.558 30.270 28.738 -0.043 0.000 1.218 75 Q HN 0.383 nan 8.270 nan 0.000 0.470 76 S N 0.871 116.523 115.700 -0.080 0.000 2.523 76 S HA 0.144 4.614 4.470 0.000 0.000 0.275 76 S C 1.406 175.950 174.600 -0.093 0.000 1.281 76 S CA -0.620 57.515 58.200 -0.108 0.000 1.050 76 S CB 0.071 63.216 63.200 -0.092 0.000 0.937 76 S HN 0.588 nan 8.310 nan 0.000 0.492 77 I N 3.243 123.739 120.570 -0.125 0.000 2.567 77 I HA 0.143 4.313 4.170 0.000 0.000 0.257 77 I C 1.957 178.045 176.117 -0.048 0.000 1.184 77 I CA 1.262 62.508 61.300 -0.091 0.000 1.451 77 I CB -0.829 37.104 38.000 -0.111 0.000 1.089 77 I HN 0.671 nan 8.210 nan 0.000 0.441 78 G N 1.225 109.998 108.800 -0.046 0.000 2.509 78 G HA2 -0.082 3.878 3.960 0.000 0.000 0.218 78 G HA3 -0.082 3.878 3.960 0.000 0.000 0.218 78 G C 1.424 176.325 174.900 0.002 0.000 1.124 78 G CA -0.067 45.037 45.100 0.007 0.000 0.776 78 G HN 0.376 nan 8.290 nan 0.000 0.547 79 R N 0.460 120.951 120.500 -0.014 0.000 3.039 79 R HA 0.187 4.527 4.340 0.000 0.000 0.336 79 R C 1.240 177.532 176.300 -0.013 0.000 1.258 79 R CA -0.075 56.018 56.100 -0.011 0.000 1.125 79 R CB 0.067 30.359 30.300 -0.014 0.000 1.427 79 R HN 0.117 nan 8.270 nan 0.000 0.588 80 T N 0.986 115.533 114.554 -0.011 0.000 2.674 80 T HA -0.126 4.224 4.350 0.000 0.000 0.265 80 T C 1.596 176.292 174.700 -0.007 0.000 1.039 80 T CA 1.268 63.361 62.100 -0.012 0.000 1.150 80 T CB 0.000 68.862 68.868 -0.010 0.000 0.864 80 T HN 0.352 nan 8.240 nan 0.000 0.427 81 N N 0.941 119.638 118.700 -0.004 0.000 2.149 81 N HA -0.071 4.669 4.740 0.000 0.000 0.188 81 N C 2.131 177.640 175.510 -0.003 0.000 1.019 81 N CA 1.395 54.443 53.050 -0.002 0.000 0.857 81 N CB -0.776 37.709 38.487 -0.004 0.000 0.997 81 N HN 0.510 nan 8.380 nan 0.000 0.426 82 G N 0.619 109.416 108.800 -0.005 0.000 2.403 82 G HA2 -0.122 3.839 3.960 0.000 0.000 0.216 82 G HA3 -0.122 3.839 3.960 0.000 0.000 0.216 82 G C 1.765 176.661 174.900 -0.006 0.000 1.154 82 G CA 0.531 45.627 45.100 -0.005 0.000 0.784 82 G HN 0.179 nan 8.290 nan 0.000 0.538 83 V N 1.152 121.061 119.914 -0.009 0.000 2.295 83 V HA -0.132 3.988 4.120 0.000 0.000 0.246 83 V C 2.928 179.019 176.094 -0.004 0.000 1.049 83 V CA 1.478 63.772 62.300 -0.010 0.000 1.024 83 V CB -0.508 31.305 31.823 -0.016 0.000 0.648 83 V HN 0.341 nan 8.190 nan 0.000 0.447 84 L N -0.215 121.008 121.223 -0.001 0.000 2.042 84 L HA -0.195 4.145 4.340 0.000 0.000 0.210 84 L C 2.652 179.527 176.870 0.009 0.000 1.076 84 L CA 1.801 56.645 54.840 0.006 0.000 0.749 84 L CB -0.823 41.242 42.059 0.011 0.000 0.893 84 L HN 0.294 nan 8.230 nan 0.000 0.432 85 S N -0.125 115.579 115.700 0.006 0.000 2.370 85 S HA -0.200 4.271 4.470 0.000 0.000 0.226 85 S C 2.216 176.819 174.600 0.005 0.000 1.033 85 S CA 1.658 59.862 58.200 0.006 0.000 1.011 85 S CB -0.304 62.897 63.200 0.002 0.000 0.852 85 S HN 0.657 nan 8.310 nan 0.000 0.457 86 S N 1.488 117.189 115.700 0.002 0.000 2.399 86 S HA -0.004 4.466 4.470 0.000 0.000 0.231 86 S C 1.756 176.357 174.600 0.003 0.000 1.022 86 S CA 0.837 59.038 58.200 0.001 0.000 0.983 86 S CB -0.631 62.568 63.200 -0.003 0.000 0.803 86 S HN 0.499 nan 8.310 nan 0.000 0.480 87 I N 1.307 121.879 120.570 0.004 0.000 2.233 87 I HA -0.058 4.113 4.170 0.000 0.000 0.243 87 I C 3.059 179.183 176.117 0.011 0.000 1.093 87 I CA 1.212 62.516 61.300 0.007 0.000 1.380 87 I CB -0.349 37.656 38.000 0.008 0.000 1.067 87 I HN 0.314 nan 8.210 nan 0.000 0.413 88 R N 1.178 121.687 120.500 0.014 0.000 2.120 88 R HA -0.147 4.193 4.340 0.000 0.000 0.234 88 R C 2.401 178.709 176.300 0.014 0.000 1.123 88 R CA 1.298 57.409 56.100 0.018 0.000 0.975 88 R CB -0.026 30.288 30.300 0.023 0.000 0.866 88 R HN 0.294 nan 8.270 nan 0.000 0.446 89 R N -0.366 120.140 120.500 0.010 0.000 2.062 89 R HA -0.018 4.322 4.340 0.000 0.000 0.229 89 R C 2.327 178.632 176.300 0.007 0.000 1.128 89 R CA 1.227 57.332 56.100 0.008 0.000 0.960 89 R CB -0.283 30.020 30.300 0.005 0.000 0.855 89 R HN 0.217 nan 8.270 nan 0.000 0.432 90 A N 1.324 124.148 122.820 0.006 0.000 1.978 90 A HA -0.115 4.206 4.320 0.000 0.000 0.220 90 A C 2.086 179.674 177.584 0.007 0.000 1.170 90 A CA 1.124 53.164 52.037 0.005 0.000 0.636 90 A CB -0.529 18.474 19.000 0.004 0.000 0.810 90 A HN 0.196 nan 8.150 nan 0.000 0.448 91 L N -1.134 120.095 121.223 0.009 0.000 2.456 91 L HA 0.011 4.351 4.340 0.000 0.000 0.224 91 L C 1.511 178.387 176.870 0.010 0.000 1.148 91 L CA 0.292 55.138 54.840 0.011 0.000 0.825 91 L CB -0.689 41.379 42.059 0.015 0.000 0.937 91 L HN 0.486 nan 8.230 nan 0.000 0.450 121 I N 0.148 120.576 120.570 -0.236 0.000 2.423 121 I HA -0.138 4.032 4.170 0.000 0.000 0.254 121 I C 1.303 177.304 176.117 -0.193 0.000 1.151 121 I CA 1.317 62.362 61.300 -0.426 0.000 1.421 121 I CB -0.518 36.965 38.000 -0.862 0.000 1.079 121 I HN -0.108 nan 8.210 nan 0.000 0.431 122 N N 1.243 119.905 118.700 -0.063 0.000 2.467 122 N HA 0.132 4.872 4.740 0.000 0.000 0.184 122 N C 1.599 177.124 175.510 0.025 0.000 1.106 122 N CA 0.751 53.820 53.050 0.031 0.000 0.892 122 N CB 0.266 38.781 38.487 0.047 0.000 0.969 122 N HN 0.499 nan 8.380 nan 0.000 0.454 123 L N -0.423 120.794 121.223 -0.010 0.000 2.556 123 L HA 0.230 4.570 4.340 0.000 0.000 0.226 123 L C 0.577 177.448 176.870 0.001 0.000 1.089 123 L CA -0.243 54.596 54.840 -0.001 0.000 0.864 123 L CB 0.093 42.144 42.059 -0.012 0.000 1.067 123 L HN -0.131 nan 8.230 nan 0.000 0.477 124 R N 1.161 121.653 120.500 -0.013 0.000 2.740 124 R HA -0.122 4.219 4.340 0.000 0.000 0.263 124 R C 1.390 177.709 176.300 0.031 0.000 0.997 124 R CA 0.263 56.361 56.100 -0.003 0.000 1.108 124 R CB 0.319 30.610 30.300 -0.016 0.000 0.969 124 R HN 0.147 nan 8.270 nan 0.000 0.431 125 M N -0.037 119.578 119.600 0.026 0.000 2.557 125 M HA -0.010 4.470 4.480 0.000 0.000 0.259 125 M C 0.423 176.755 176.300 0.053 0.000 1.086 125 M CA 1.528 56.849 55.300 0.035 0.000 1.096 125 M CB 0.060 32.675 32.600 0.024 0.000 1.424 125 M HN 0.436 nan 8.290 nan 0.000 0.488 126 D N 1.430 121.871 120.400 0.067 0.000 2.218 126 D HA -0.143 4.497 4.640 0.000 0.000 0.204 126 D C 1.326 177.699 176.300 0.122 0.000 0.976 126 D CA 1.083 55.140 54.000 0.094 0.000 0.853 126 D CB -0.285 40.582 40.800 0.112 0.000 0.939 126 D HN 0.620 nan 8.370 nan 0.000 0.481 127 N N 0.794 119.575 118.700 0.136 0.000 2.244 127 N HA -0.101 4.640 4.740 0.000 0.000 0.183 127 N C 2.124 177.696 175.510 0.104 0.000 1.016 127 N CA 0.514 53.655 53.050 0.152 0.000 0.866 127 N CB -0.046 38.532 38.487 0.151 0.000 0.980 127 N HN 0.106 nan 8.380 nan 0.000 0.430 128 V N 2.445 122.403 119.914 0.074 0.000 2.295 128 V HA -0.176 3.944 4.120 0.000 0.000 0.246 128 V C 2.457 178.579 176.094 0.046 0.000 1.049 128 V CA 1.105 63.435 62.300 0.050 0.000 1.024 128 V CB -0.341 31.503 31.823 0.036 0.000 0.648 128 V HN 0.204 nan 8.190 nan 0.000 0.447 129 I N 0.440 121.040 120.570 0.050 0.000 2.163 129 I HA -0.242 3.928 4.170 0.000 0.000 0.243 129 I C 2.573 178.716 176.117 0.043 0.000 1.085 129 I CA 2.167 63.492 61.300 0.043 0.000 1.347 129 I CB -1.612 36.418 38.000 0.051 0.000 1.044 129 I HN 0.355 nan 8.210 nan 0.000 0.408 130 T N 1.436 116.026 114.554 0.061 0.000 2.759 130 T HA -0.154 4.196 4.350 0.000 0.000 0.269 130 T C 2.075 176.793 174.700 0.032 0.000 1.042 130 T CA 1.533 63.661 62.100 0.047 0.000 1.140 130 T CB -0.359 68.547 68.868 0.064 0.000 0.864 130 T HN 0.485 nan 8.240 nan 0.000 0.455 131 A N 0.968 123.816 122.820 0.047 0.000 1.908 131 A HA -0.085 4.236 4.320 0.000 0.000 0.218 131 A C 2.595 180.183 177.584 0.006 0.000 1.181 131 A CA 1.634 53.690 52.037 0.031 0.000 0.627 131 A CB -0.995 18.025 19.000 0.033 0.000 0.818 131 A HN 0.383 nan 8.150 nan 0.000 0.445 132 V N -0.162 119.756 119.914 0.005 0.000 2.379 132 V HA -0.220 3.900 4.120 0.000 0.000 0.245 132 V C 2.474 178.561 176.094 -0.011 0.000 1.044 132 V CA 2.065 64.361 62.300 -0.006 0.000 1.036 132 V CB -0.723 31.098 31.823 -0.003 0.000 0.664 132 V HN 0.750 nan 8.190 nan 0.000 0.453 133 E N 0.686 120.884 120.200 -0.004 0.000 2.023 133 E HA -0.289 4.061 4.350 0.000 0.000 0.196 133 E C 2.288 178.873 176.600 -0.026 0.000 1.003 133 E CA 1.719 58.112 56.400 -0.010 0.000 0.809 133 E CB -0.279 29.422 29.700 0.001 0.000 0.755 133 E HN 0.510 nan 8.360 nan 0.000 0.449 134 A N 1.202 124.003 122.820 -0.032 0.000 1.903 134 A HA -0.229 4.091 4.320 0.000 0.000 0.219 134 A C 2.399 179.954 177.584 -0.049 0.000 1.191 134 A CA 2.546 54.553 52.037 -0.051 0.000 0.638 134 A CB -0.938 18.029 19.000 -0.056 0.000 0.823 134 A HN 0.463 nan 8.150 nan 0.000 0.451 135 A N -1.396 121.402 122.820 -0.037 0.000 1.929 135 A HA 0.123 4.443 4.320 0.000 0.000 0.216 135 A C 2.018 179.579 177.584 -0.039 0.000 1.176 135 A CA 1.509 53.523 52.037 -0.038 0.000 0.628 135 A CB -0.421 18.558 19.000 -0.034 0.000 0.816 135 A HN 0.394 nan 8.150 nan 0.000 0.444 136 L N -0.795 120.407 121.223 -0.035 0.000 2.027 136 L HA -0.081 4.259 4.340 0.000 0.000 0.206 136 L C 2.265 179.116 176.870 -0.032 0.000 1.074 136 L CA 1.327 56.147 54.840 -0.033 0.000 0.745 136 L CB -1.013 41.030 42.059 -0.028 0.000 0.898 136 L HN 0.256 nan 8.230 nan 0.000 0.433 137 L N -0.541 120.659 121.223 -0.039 0.000 2.131 137 L HA -0.217 4.123 4.340 0.000 0.000 0.210 137 L C 2.265 179.098 176.870 -0.062 0.000 1.092 137 L CA 1.521 56.332 54.840 -0.048 0.000 0.759 137 L CB -1.062 40.958 42.059 -0.065 0.000 0.903 137 L HN 0.323 nan 8.230 nan 0.000 0.435 138 D N -0.604 119.756 120.400 -0.067 0.000 2.084 138 D HA -0.173 4.467 4.640 0.000 0.000 0.194 138 D C 2.313 178.593 176.300 -0.033 0.000 0.990 138 D CA 1.256 55.215 54.000 -0.068 0.000 0.826 138 D CB -0.012 40.752 40.800 -0.060 0.000 0.971 138 D HN 0.254 nan 8.370 nan 0.000 0.453 139 L N 0.268 121.478 121.223 -0.023 0.000 2.046 139 L HA -0.128 4.212 4.340 0.000 0.000 0.208 139 L C 2.688 179.582 176.870 0.040 0.000 1.077 139 L CA 0.592 55.429 54.840 -0.004 0.000 0.747 139 L CB -0.388 41.653 42.059 -0.030 0.000 0.896 139 L HN 0.211 nan 8.230 nan 0.000 0.432 140 L N -0.124 121.120 121.223 0.035 0.000 2.056 140 L HA -0.109 4.231 4.340 0.000 0.000 0.207 140 L C 2.434 179.363 176.870 0.098 0.000 1.078 140 L CA 1.833 56.730 54.840 0.095 0.000 0.749 140 L CB -0.857 41.232 42.059 0.051 0.000 0.901 140 L HN 0.308 nan 8.230 nan 0.000 0.433 141 G N -0.871 107.943 108.800 0.024 0.000 2.422 141 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 141 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 141 G C 1.396 176.303 174.900 0.011 0.000 1.146 141 G CA 0.502 45.599 45.100 -0.006 0.000 0.769 141 G HN 0.469 nan 8.290 nan 0.000 0.547 142 Q N -1.043 118.777 119.800 0.034 0.000 2.119 142 Q HA -0.006 4.334 4.340 0.000 0.000 0.201 142 Q C 2.169 178.228 176.000 0.098 0.000 0.972 142 Q CA 0.901 56.732 55.803 0.048 0.000 0.847 142 Q CB -0.216 28.549 28.738 0.045 0.000 0.903 142 Q HN 0.508 nan 8.270 nan 0.000 0.433 143 F N 0.834 120.768 119.950 -0.027 0.000 2.146 143 F HA -0.095 4.432 4.527 0.000 0.000 0.298 143 F C 1.448 177.237 175.800 -0.017 0.000 1.096 143 F CA 1.192 59.179 58.000 -0.022 0.000 1.275 143 F CB 0.017 39.003 39.000 -0.024 0.000 1.008 143 F HN -0.050 nan 8.300 nan 0.000 0.480 144 L N 0.022 121.154 121.223 -0.151 0.000 2.591 144 L HA 0.048 4.388 4.340 0.000 0.000 0.228 144 L C 0.267 177.047 176.870 -0.150 0.000 1.133 144 L CA 0.477 55.175 54.840 -0.237 0.000 0.880 144 L CB -0.744 41.247 42.059 -0.114 0.000 1.033 144 L HN 0.124 nan 8.230 nan 0.000 0.450 145 E N 0.120 120.265 120.200 -0.093 0.000 2.320 145 E HA -0.171 4.179 4.350 0.000 0.000 0.234 145 E C -0.623 175.952 176.600 -0.041 0.000 1.183 145 E CA 0.394 56.759 56.400 -0.057 0.000 0.713 145 E CB -1.450 28.209 29.700 -0.069 0.000 1.226 145 E HN 0.383 nan 8.360 nan 0.000 0.382 146 V N -4.071 115.825 119.914 -0.031 0.000 3.007 146 V HA 0.765 4.885 4.120 0.000 0.000 0.311 146 V C -2.550 173.538 176.094 -0.011 0.000 1.120 146 V CA -2.571 59.718 62.300 -0.018 0.000 0.980 146 V CB 2.134 33.942 31.823 -0.024 0.000 1.033 146 V HN -0.109 nan 8.190 nan 0.000 0.429 147 P HA 0.192 nan 4.420 nan 0.000 0.271 147 P C 1.119 178.394 177.300 -0.042 0.000 1.218 147 P CA 0.095 63.221 63.100 0.044 0.000 0.780 147 P CB 1.356 33.178 31.700 0.204 0.000 0.901 148 V N 2.417 122.162 119.914 -0.283 0.000 2.453 148 V HA -0.324 3.796 4.120 0.000 0.000 0.252 148 V C 2.605 178.671 176.094 -0.046 0.000 1.068 148 V CA 2.735 64.880 62.300 -0.257 0.000 1.070 148 V CB -1.709 29.833 31.823 -0.468 0.000 0.664 148 V HN 0.684 nan 8.190 nan 0.000 0.461 149 A N -0.734 122.199 122.820 0.189 0.000 1.948 149 A HA -0.264 4.056 4.320 0.000 0.000 0.220 149 A C 2.250 179.859 177.584 0.043 0.000 1.177 149 A CA 1.898 54.031 52.037 0.161 0.000 0.636 149 A CB -0.416 18.697 19.000 0.188 0.000 0.815 149 A HN 0.514 nan 8.150 nan 0.000 0.449 150 E N -0.234 119.984 120.200 0.030 0.000 2.204 150 E HA -0.061 4.289 4.350 0.000 0.000 0.194 150 E C 1.876 178.467 176.600 -0.015 0.000 0.989 150 E CA 0.681 57.081 56.400 -0.000 0.000 0.824 150 E CB -0.194 29.504 29.700 -0.003 0.000 0.756 150 E HN 0.718 nan 8.360 nan 0.000 0.477 151 L N 0.236 121.447 121.223 -0.019 0.000 2.418 151 L HA 0.063 4.403 4.340 0.000 0.000 0.218 151 L C 0.977 177.830 176.870 -0.027 0.000 1.125 151 L CA 0.115 54.941 54.840 -0.025 0.000 0.835 151 L CB -0.065 41.976 42.059 -0.030 0.000 0.953 151 L HN -0.051 nan 8.230 nan 0.000 0.454 152 L N -0.305 120.901 121.223 -0.028 0.000 2.326 152 L HA 0.405 4.745 4.340 0.000 0.000 0.278 152 L C 1.395 178.233 176.870 -0.053 0.000 1.092 152 L CA 0.067 54.884 54.840 -0.037 0.000 0.810 152 L CB 0.915 42.952 42.059 -0.037 0.000 1.153 152 L HN 0.220 nan 8.230 nan 0.000 0.439 153 G N 2.861 111.626 108.800 -0.057 0.000 2.660 153 G HA2 -0.403 3.557 3.960 0.000 0.000 0.321 153 G HA3 -0.403 3.557 3.960 0.000 0.000 0.321 153 G C 0.606 175.468 174.900 -0.063 0.000 1.246 153 G CA 0.506 45.563 45.100 -0.071 0.000 1.000 153 G HN 0.957 nan 8.290 nan 0.000 0.550 154 A N 0.804 123.580 122.820 -0.072 0.000 2.507 154 A HA 0.698 5.018 4.320 0.000 0.000 0.270 154 A C 1.711 179.263 177.584 -0.053 0.000 1.318 154 A CA 1.410 53.411 52.037 -0.060 0.000 0.924 154 A CB -0.837 18.124 19.000 -0.064 0.000 1.061 154 A HN 2.859 nan 8.150 nan 0.000 0.516 155 G N -0.543 108.226 108.800 -0.051 0.000 2.698 155 G HA2 -0.154 3.806 3.960 0.000 0.000 0.225 155 G HA3 -0.154 3.806 3.960 0.000 0.000 0.225 155 G C -0.246 174.627 174.900 -0.045 0.000 1.345 155 G CA -0.174 44.902 45.100 -0.040 0.000 0.871 155 G HN 0.767 nan 8.290 nan 0.000 0.540 156 Q N -0.175 119.606 119.800 -0.031 0.000 2.313 156 Q HA 0.409 4.749 4.340 0.000 0.000 0.266 156 Q C 1.097 177.070 176.000 -0.045 0.000 0.989 156 Q CA 0.060 55.843 55.803 -0.033 0.000 0.890 156 Q CB 0.496 29.225 28.738 -0.016 0.000 1.200 156 Q HN 0.508 nan 8.270 nan 0.000 0.396 157 Q N 2.778 122.542 119.800 -0.059 0.000 2.378 157 Q HA 0.144 4.484 4.340 0.000 0.000 0.229 157 Q C -0.194 175.778 176.000 -0.046 0.000 0.882 157 Q CA 0.648 56.415 55.803 -0.060 0.000 0.936 157 Q CB 0.914 29.600 28.738 -0.088 0.000 1.092 157 Q HN 0.672 nan 8.270 nan 0.000 0.535 158 R N -0.976 119.499 120.500 -0.043 0.000 2.734 158 R HA 0.418 4.758 4.340 0.000 0.000 0.271 158 R C -0.814 175.468 176.300 -0.030 0.000 1.021 158 R CA -0.633 55.449 56.100 -0.030 0.000 0.893 158 R CB 0.615 30.905 30.300 -0.016 0.000 1.244 158 R HN -0.324 nan 8.270 nan 0.000 0.464 159 D N 0.365 120.749 120.400 -0.028 0.000 2.349 159 D HA 0.058 4.698 4.640 0.000 0.000 0.214 159 D C -0.234 176.050 176.300 -0.027 0.000 1.063 159 D CA 0.657 54.638 54.000 -0.033 0.000 0.847 159 D CB 0.711 41.489 40.800 -0.036 0.000 0.933 159 D HN 0.563 nan 8.370 nan 0.000 0.513 160 S N -0.533 115.166 115.700 -0.000 0.000 2.535 160 S HA 0.650 5.120 4.470 0.000 0.000 0.272 160 S C -1.103 173.579 174.600 0.136 0.000 1.149 160 S CA -1.031 57.200 58.200 0.051 0.000 0.888 160 S CB 2.272 65.492 63.200 0.034 0.000 1.110 160 S HN 0.028 nan 8.310 nan 0.000 0.463 161 A N 3.330 126.221 122.820 0.119 0.000 2.276 161 A HA 0.836 5.156 4.320 0.000 0.000 0.316 161 A C -2.650 174.947 177.584 0.021 0.000 1.229 161 A CA -1.976 50.115 52.037 0.090 0.000 0.851 161 A CB 0.211 19.247 19.000 0.060 0.000 1.165 161 A HN 0.659 nan 8.150 nan 0.000 0.513 162 P HA 0.336 nan 4.420 nan 0.000 0.279 162 P C -0.832 176.322 177.300 -0.243 0.000 1.239 162 P CA -0.017 62.804 63.100 -0.465 0.000 0.789 162 P CB 1.084 32.590 31.700 -0.324 0.000 0.933 163 M N 2.792 122.257 119.600 -0.225 0.000 2.602 163 M HA 0.409 4.889 4.480 0.000 0.000 0.312 163 M C 0.008 176.268 176.300 -0.066 0.000 1.181 163 M CA -1.020 54.238 55.300 -0.070 0.000 0.910 163 M CB 1.754 34.411 32.600 0.095 0.000 1.723 163 M HN 0.200 nan 8.290 nan 0.000 0.459 164 L N 0.345 121.429 121.223 -0.232 0.000 2.332 164 L HA 1.017 5.357 4.340 0.000 0.000 0.269 164 L C -0.119 176.171 176.870 -0.968 0.000 1.016 164 L CA -0.858 53.681 54.840 -0.502 0.000 0.809 164 L CB 0.717 42.527 42.059 -0.414 0.000 1.280 164 L HN 0.720 nan 8.230 nan 0.000 0.447 165 A N 0.778 122.765 122.820 -1.389 0.000 2.279 165 A HA 0.417 4.737 4.320 0.000 0.000 0.306 165 A C -1.052 176.250 177.584 -0.469 0.000 1.300 165 A CA -0.213 50.976 52.037 -1.413 0.000 0.925 165 A CB -0.466 17.739 19.000 -1.324 0.000 1.152 165 A HN 0.600 nan 8.150 nan 0.000 0.544 166 Y N 4.526 124.602 120.300 -0.374 0.000 2.600 166 Y HA 0.405 4.955 4.550 0.000 0.000 0.351 166 Y C -0.258 175.749 175.900 0.179 0.000 1.042 166 Y CA -1.053 56.973 58.100 -0.124 0.000 1.333 166 Y CB -0.033 38.380 38.460 -0.080 0.000 1.172 166 Y HN 0.536 nan 8.280 nan 0.000 0.517 167 L N 5.777 127.202 121.223 0.336 0.000 2.334 167 L HA 0.434 4.775 4.340 0.000 0.000 0.277 167 L C -0.754 176.202 176.870 0.144 0.000 1.075 167 L CA -0.476 54.585 54.840 0.368 0.000 0.804 167 L CB 0.782 42.934 42.059 0.155 0.000 1.174 167 L HN 0.311 nan 8.230 nan 0.000 0.438 168 F N -0.078 119.985 119.950 0.187 0.000 2.593 168 F HA 0.451 4.978 4.527 0.000 0.000 0.320 168 F C -0.210 175.528 175.800 -0.103 0.000 1.060 168 F CA -0.780 57.164 58.000 -0.094 0.000 0.940 168 F CB 1.217 39.988 39.000 -0.383 0.000 1.268 168 F HN 0.142 nan 8.300 nan 0.000 0.475 169 Y N 1.161 121.543 120.300 0.137 0.000 2.511 169 Y HA 0.407 4.957 4.550 0.000 0.000 0.332 169 Y C 0.111 176.012 175.900 0.001 0.000 1.177 169 Y CA -0.310 57.830 58.100 0.066 0.000 1.422 169 Y CB 0.335 38.811 38.460 0.027 0.000 1.271 169 Y HN 0.120 nan 8.280 nan 0.000 0.550 170 V N 3.554 123.540 119.914 0.120 0.000 2.417 170 V HA 0.524 4.644 4.120 0.000 0.000 0.291 170 V C 0.643 176.694 176.094 -0.072 0.000 1.024 170 V CA -1.109 61.163 62.300 -0.046 0.000 0.861 170 V CB 1.321 33.112 31.823 -0.054 0.000 0.985 170 V HN 0.985 nan 8.190 nan 0.000 0.436 171 G N 1.897 110.601 108.800 -0.160 0.000 2.636 171 G HA2 0.215 4.176 3.960 0.000 0.000 0.246 171 G HA3 0.215 4.176 3.960 0.000 0.000 0.246 171 G C -0.375 174.414 174.900 -0.185 0.000 1.216 171 G CA -0.143 44.857 45.100 -0.166 0.000 0.854 171 G HN 0.713 nan 8.290 nan 0.000 0.572 172 D N 0.007 120.323 120.400 -0.139 0.000 2.365 172 D HA 0.067 4.707 4.640 0.000 0.000 0.237 172 D C 1.902 178.101 176.300 -0.169 0.000 1.190 172 D CA -0.612 53.312 54.000 -0.127 0.000 0.867 172 D CB 0.660 41.418 40.800 -0.070 0.000 1.050 172 D HN 0.499 nan 8.370 nan 0.000 0.491 173 R N 3.284 123.646 120.500 -0.230 0.000 2.200 173 R HA -0.090 4.250 4.340 0.000 0.000 0.234 173 R C 1.192 177.433 176.300 -0.099 0.000 1.127 173 R CA 0.807 56.765 56.100 -0.236 0.000 0.989 173 R CB -0.163 30.012 30.300 -0.210 0.000 0.869 173 R HN 0.263 nan 8.270 nan 0.000 0.459 174 R N 1.007 121.462 120.500 -0.075 0.000 2.316 174 R HA 0.048 4.388 4.340 0.000 0.000 0.202 174 R C 1.332 177.611 176.300 -0.034 0.000 1.029 174 R CA 0.841 56.915 56.100 -0.043 0.000 1.018 174 R CB 0.046 30.326 30.300 -0.032 0.000 0.888 174 R HN 0.302 nan 8.270 nan 0.000 0.471 175 K N 0.434 120.808 120.400 -0.043 0.000 2.444 175 K HA 0.004 4.324 4.320 0.000 0.000 0.193 175 K C 0.636 177.230 176.600 -0.009 0.000 1.024 175 K CA 0.654 56.937 56.287 -0.007 0.000 1.077 175 K CB 0.517 33.020 32.500 0.006 0.000 0.833 175 K HN 0.186 nan 8.250 nan 0.000 0.517 176 T N -1.313 113.161 114.554 -0.134 0.000 2.926 176 T HA 0.179 4.529 4.350 0.000 0.000 0.289 176 T C 0.016 174.567 174.700 -0.248 0.000 1.054 176 T CA -0.945 60.900 62.100 -0.425 0.000 1.015 176 T CB 1.745 70.235 68.868 -0.629 0.000 1.167 176 T HN -0.001 nan 8.240 nan 0.000 0.526 177 D N 0.496 120.724 120.400 -0.287 0.000 2.463 177 D HA 0.200 4.840 4.640 0.000 0.000 0.224 177 D C 0.291 176.520 176.300 -0.119 0.000 1.174 177 D CA -0.413 53.527 54.000 -0.100 0.000 0.829 177 D CB -0.441 40.370 40.800 0.018 0.000 0.993 177 D HN 0.477 nan 8.370 nan 0.000 0.497 178 L N 0.344 121.439 121.223 -0.213 0.000 2.375 178 L HA 0.339 4.679 4.340 0.000 0.000 0.271 178 L C -1.845 174.895 176.870 -0.216 0.000 1.107 178 L CA -2.013 52.698 54.840 -0.215 0.000 0.806 178 L CB 1.078 42.943 42.059 -0.324 0.000 1.146 178 L HN -0.250 nan 8.230 nan 0.000 0.447 179 P HA 0.128 nan 4.420 nan 0.000 0.218 179 P C -1.052 176.031 177.300 -0.362 0.000 1.793 179 P CA -0.228 62.746 63.100 -0.209 0.000 0.941 179 P CB -0.424 31.230 31.700 -0.078 0.000 1.919 180 Y N 0.170 120.352 120.300 -0.196 0.000 2.578 180 Y HA 0.019 4.569 4.550 0.000 0.000 0.339 180 Y C 1.500 177.291 175.900 -0.181 0.000 1.231 180 Y CA -0.155 57.828 58.100 -0.195 0.000 1.461 180 Y CB 0.190 38.562 38.460 -0.146 0.000 1.323 180 Y HN 0.029 nan 8.280 nan 0.000 0.590 181 L N 2.534 123.725 121.223 -0.054 0.000 2.453 181 L HA 0.237 4.577 4.340 0.000 0.000 0.261 181 L C 0.232 176.908 176.870 -0.324 0.000 1.179 181 L CA -0.311 54.396 54.840 -0.223 0.000 0.813 181 L CB 0.775 42.630 42.059 -0.340 0.000 1.110 181 L HN 0.662 nan 8.230 nan 0.000 0.466 182 E N 0.335 120.342 120.200 -0.322 0.000 2.207 182 E HA 0.396 4.747 4.350 0.000 0.000 0.270 182 E C -0.305 176.091 176.600 -0.339 0.000 0.927 182 E CA -0.903 55.340 56.400 -0.261 0.000 0.799 182 E CB 1.732 31.361 29.700 -0.118 0.000 1.172 182 E HN 0.666 nan 8.360 nan 0.000 0.404 183 G N 1.691 110.395 108.800 -0.160 0.000 2.353 183 G HA2 0.333 4.294 3.960 0.000 0.000 0.239 183 G HA3 0.333 4.294 3.960 0.000 0.000 0.239 183 G C -0.024 174.844 174.900 -0.053 0.000 1.295 183 G CA 0.189 45.271 45.100 -0.030 0.000 0.884 183 G HN 0.589 nan 8.290 nan 0.000 0.537 184 A N 2.967 125.763 122.820 -0.041 0.000 2.332 184 A HA 0.433 4.753 4.320 0.000 0.000 0.258 184 A C 0.769 178.345 177.584 -0.014 0.000 1.087 184 A CA -0.544 51.476 52.037 -0.030 0.000 0.802 184 A CB 0.250 19.238 19.000 -0.020 0.000 1.042 184 A HN 0.757 nan 8.150 nan 0.000 0.489 185 N N -0.224 118.468 118.700 -0.012 0.000 2.345 185 N HA 0.332 5.072 4.740 0.000 0.000 0.243 185 N C 1.365 176.874 175.510 -0.002 0.000 1.246 185 N CA 1.931 54.977 53.050 -0.007 0.000 0.863 185 N CB 0.331 38.814 38.487 -0.006 0.000 1.096 185 N HN 1.232 nan 8.380 nan 0.000 0.446 186 G N -0.164 108.635 108.800 -0.001 0.000 2.245 186 G HA2 -0.294 3.666 3.960 0.000 0.000 0.264 186 G HA3 -0.294 3.666 3.960 0.000 0.000 0.264 186 G C 0.340 175.242 174.900 0.004 0.000 0.985 186 G CA 0.442 45.544 45.100 0.002 0.000 0.625 186 G HN 0.936 nan 8.290 nan 0.000 0.536 187 A N 0.998 123.820 122.820 0.004 0.000 2.531 187 A HA 0.483 4.803 4.320 0.000 0.000 0.236 187 A C 0.897 178.485 177.584 0.008 0.000 1.062 187 A CA 0.795 52.837 52.037 0.008 0.000 0.760 187 A CB 0.109 19.115 19.000 0.010 0.000 0.995 187 A HN 1.133 nan 8.150 nan 0.000 0.501 188 D N 1.355 121.763 120.400 0.013 0.000 2.352 188 D HA -0.017 4.623 4.640 0.000 0.000 0.238 188 D C 0.280 176.596 176.300 0.028 0.000 1.286 188 D CA 0.058 54.069 54.000 0.019 0.000 0.923 188 D CB 0.271 41.080 40.800 0.016 0.000 1.146 188 D HN 0.430 nan 8.370 nan 0.000 0.471 189 D N -0.948 119.480 120.400 0.047 0.000 2.104 189 D HA -0.156 4.484 4.640 0.000 0.000 0.194 189 D C 1.578 177.912 176.300 0.057 0.000 0.994 189 D CA 0.980 55.011 54.000 0.052 0.000 0.830 189 D CB -0.461 40.386 40.800 0.078 0.000 0.959 189 D HN 0.614 nan 8.370 nan 0.000 0.452 190 W N 1.467 122.733 121.300 -0.055 0.000 2.335 190 W HA -0.161 4.499 4.660 0.000 0.000 0.311 190 W C 1.695 178.158 176.519 -0.094 0.000 1.213 190 W CA 0.793 58.090 57.345 -0.078 0.000 1.274 190 W CB -0.385 29.026 29.460 -0.081 0.000 1.148 190 W HN -0.025 nan 8.180 nan 0.000 0.498 191 L N 0.576 121.708 121.223 -0.151 0.000 2.353 191 L HA -0.176 4.164 4.340 0.000 0.000 0.220 191 L C 2.716 179.498 176.870 -0.147 0.000 1.133 191 L CA 1.265 55.991 54.840 -0.189 0.000 0.798 191 L CB -0.725 41.336 42.059 0.004 0.000 0.922 191 L HN 0.059 nan 8.230 nan 0.000 0.445 192 R N 0.553 120.970 120.500 -0.139 0.000 2.087 192 R HA -0.003 4.337 4.340 0.000 0.000 0.216 192 R C 2.255 178.467 176.300 -0.147 0.000 1.114 192 R CA 0.550 56.608 56.100 -0.070 0.000 1.002 192 R CB -0.040 30.237 30.300 -0.039 0.000 0.903 192 R HN 0.225 nan 8.270 nan 0.000 0.445 193 L N 1.671 122.749 121.223 -0.242 0.000 2.141 193 L HA -0.061 4.280 4.340 0.000 0.000 0.209 193 L C 2.579 179.217 176.870 -0.386 0.000 1.094 193 L CA 1.273 55.971 54.840 -0.237 0.000 0.763 193 L CB -0.428 41.535 42.059 -0.159 0.000 0.908 193 L HN 0.298 nan 8.230 nan 0.000 0.437 194 R N -0.822 119.196 120.500 -0.802 0.000 2.293 194 R HA -0.142 4.198 4.340 0.000 0.000 0.219 194 R C 1.262 177.258 176.300 -0.507 0.000 1.091 194 R CA 1.205 56.764 56.100 -0.901 0.000 1.004 194 R CB -0.473 28.850 30.300 -1.629 0.000 0.865 194 R HN 0.465 nan 8.270 nan 0.000 0.469 195 H N -0.204 118.754 119.070 -0.186 0.000 2.652 195 H HA 0.285 4.841 4.556 0.000 0.000 0.274 195 H C -0.201 175.062 175.328 -0.109 0.000 1.021 195 H CA -0.150 55.832 56.048 -0.111 0.000 1.187 195 H CB 0.548 30.250 29.762 -0.100 0.000 1.505 195 H HN 0.184 nan 8.280 nan 0.000 0.530 196 E N 0.779 120.960 120.200 -0.032 0.000 2.222 196 E HA 0.496 4.847 4.350 0.000 0.000 0.267 196 E C 0.126 176.702 176.600 -0.040 0.000 0.963 196 E CA -0.933 55.446 56.400 -0.035 0.000 0.837 196 E CB 1.873 31.553 29.700 -0.032 0.000 1.183 196 E HN 0.164 nan 8.360 nan 0.000 0.403 197 A N 0.980 123.776 122.820 -0.040 0.000 2.555 197 A HA 0.392 4.712 4.320 0.000 0.000 0.233 197 A C -0.053 177.537 177.584 0.010 0.000 1.060 197 A CA 0.734 52.753 52.037 -0.029 0.000 0.759 197 A CB -0.032 18.952 19.000 -0.028 0.000 0.995 197 A HN 0.523 nan 8.150 nan 0.000 0.506 198 A N 3.020 125.868 122.820 0.048 0.000 2.768 198 A HA 0.570 4.890 4.320 0.000 0.000 0.298 198 A C -0.024 177.675 177.584 0.191 0.000 1.159 198 A CA -0.405 51.690 52.037 0.098 0.000 0.783 198 A CB 0.402 19.466 19.000 0.106 0.000 1.333 198 A HN 0.708 nan 8.150 nan 0.000 0.412 199 M N 1.172 120.867 119.600 0.158 0.000 2.347 199 M HA 0.157 4.637 4.480 0.000 0.000 0.324 199 M C 0.493 176.889 176.300 0.160 0.000 1.028 199 M CA 0.617 56.010 55.300 0.155 0.000 0.988 199 M CB 0.007 32.628 32.600 0.035 0.000 1.528 199 M HN 0.815 nan 8.290 nan 0.000 0.550 200 T N -3.607 111.062 114.554 0.191 0.000 2.883 200 T HA 0.519 4.869 4.350 0.000 0.000 0.296 200 T C -2.526 172.268 174.700 0.156 0.000 1.117 200 T CA -1.426 60.764 62.100 0.150 0.000 1.006 200 T CB 2.634 71.546 68.868 0.074 0.000 1.191 200 T HN -0.279 nan 8.240 nan 0.000 0.508 201 P HA -0.119 nan 4.420 nan 0.000 0.216 201 P C 1.749 179.065 177.300 0.027 0.000 1.157 201 P CA 2.076 65.216 63.100 0.066 0.000 0.880 201 P CB -0.330 31.397 31.700 0.046 0.000 0.791 202 A N -0.255 122.580 122.820 0.025 0.000 1.908 202 A HA -0.179 4.141 4.320 0.000 0.000 0.218 202 A C 2.338 179.931 177.584 0.015 0.000 1.181 202 A CA 2.419 54.462 52.037 0.009 0.000 0.627 202 A CB -1.616 17.389 19.000 0.009 0.000 0.818 202 A HN 0.224 nan 8.150 nan 0.000 0.445 203 A N -0.388 122.454 122.820 0.036 0.000 1.929 203 A HA 0.029 4.349 4.320 0.000 0.000 0.216 203 A C 1.968 179.574 177.584 0.038 0.000 1.176 203 A CA 1.411 53.473 52.037 0.042 0.000 0.628 203 A CB -0.427 18.609 19.000 0.060 0.000 0.816 203 A HN 0.387 nan 8.150 nan 0.000 0.444 204 I N 0.290 120.870 120.570 0.017 0.000 2.208 204 I HA -0.251 3.919 4.170 0.000 0.000 0.245 204 I C 2.869 178.969 176.117 -0.028 0.000 1.097 204 I CA 1.453 62.733 61.300 -0.034 0.000 1.363 204 I CB -1.571 36.350 38.000 -0.131 0.000 1.051 204 I HN 0.362 nan 8.210 nan 0.000 0.413 205 A N 0.116 122.917 122.820 -0.033 0.000 1.969 205 A HA -0.175 4.145 4.320 0.000 0.000 0.218 205 A C 2.421 180.010 177.584 0.008 0.000 1.169 205 A CA 1.066 53.075 52.037 -0.045 0.000 0.635 205 A CB -0.406 18.555 19.000 -0.064 0.000 0.810 205 A HN 0.185 nan 8.150 nan 0.000 0.445 206 R N -0.120 120.398 120.500 0.030 0.000 2.092 206 R HA 0.021 4.362 4.340 0.000 0.000 0.231 206 R C 2.000 178.376 176.300 0.128 0.000 1.119 206 R CA 1.083 57.221 56.100 0.063 0.000 0.970 206 R CB -0.884 29.444 30.300 0.046 0.000 0.864 206 R HN 0.619 nan 8.270 nan 0.000 0.440 207 L N -0.003 121.304 121.223 0.140 0.000 2.012 207 L HA -0.206 4.134 4.340 0.000 0.000 0.210 207 L C 2.612 179.654 176.870 0.287 0.000 1.073 207 L CA 1.623 56.624 54.840 0.268 0.000 0.748 207 L CB -0.741 41.481 42.059 0.271 0.000 0.891 207 L HN 0.159 nan 8.230 nan 0.000 0.431 208 A N -0.253 122.653 122.820 0.144 0.000 1.892 208 A HA -0.258 4.062 4.320 0.000 0.000 0.218 208 A C 2.196 179.963 177.584 0.306 0.000 1.188 208 A CA 1.922 54.007 52.037 0.081 0.000 0.631 208 A CB -0.562 18.252 19.000 -0.311 0.000 0.822 208 A HN 0.453 nan 8.150 nan 0.000 0.447 209 E N -0.594 119.806 120.200 0.333 0.000 2.058 209 E HA -0.180 4.170 4.350 0.000 0.000 0.194 209 E C 2.385 179.158 176.600 0.289 0.000 0.997 209 E CA 1.120 57.745 56.400 0.375 0.000 0.801 209 E CB -0.298 29.519 29.700 0.194 0.000 0.746 209 E HN 0.613 nan 8.360 nan 0.000 0.450 210 A N 1.278 124.258 122.820 0.266 0.000 1.933 210 A HA -0.092 4.228 4.320 0.000 0.000 0.218 210 A C 2.341 180.077 177.584 0.254 0.000 1.175 210 A CA 1.697 53.907 52.037 0.288 0.000 0.628 210 A CB -0.472 18.751 19.000 0.372 0.000 0.814 210 A HN 0.301 nan 8.150 nan 0.000 0.444 211 A N -0.921 122.008 122.820 0.182 0.000 1.898 211 A HA -0.049 4.271 4.320 0.000 0.000 0.216 211 A C 2.295 179.973 177.584 0.156 0.000 1.181 211 A CA 2.181 54.168 52.037 -0.084 0.000 0.620 211 A CB -1.227 17.633 19.000 -0.234 0.000 0.819 211 A HN 0.422 nan 8.150 nan 0.000 0.442 212 T N -0.302 114.385 114.554 0.221 0.000 2.746 212 T HA -0.169 4.181 4.350 0.000 0.000 0.267 212 T C 1.855 176.584 174.700 0.048 0.000 1.039 212 T CA 1.509 63.694 62.100 0.141 0.000 1.142 212 T CB -0.258 68.692 68.868 0.137 0.000 0.866 212 T HN 0.720 nan 8.240 nan 0.000 0.444 213 E N 1.050 121.295 120.200 0.075 0.000 2.058 213 E HA -0.218 4.133 4.350 0.000 0.000 0.194 213 E C 2.414 178.956 176.600 -0.097 0.000 0.997 213 E CA 1.138 57.551 56.400 0.021 0.000 0.801 213 E CB -0.055 29.680 29.700 0.058 0.000 0.746 213 E HN 0.391 nan 8.360 nan 0.000 0.450 214 R N -1.346 119.031 120.500 -0.205 0.000 2.100 214 R HA -0.082 4.258 4.340 0.000 0.000 0.220 214 R C 1.250 177.153 176.300 -0.661 0.000 1.091 214 R CA 1.339 57.148 56.100 -0.486 0.000 0.986 214 R CB 0.047 29.914 30.300 -0.721 0.000 0.888 214 R HN 0.246 nan 8.270 nan 0.000 0.444 215 Y N -1.747 118.347 120.300 -0.344 0.000 2.426 215 Y HA 0.387 4.937 4.550 0.000 0.000 0.249 215 Y C 1.144 176.671 175.900 -0.622 0.000 1.103 215 Y CA 0.119 57.879 58.100 -0.567 0.000 1.256 215 Y CB 1.342 39.214 38.460 -0.981 0.000 1.208 215 Y HN 0.282 nan 8.280 nan 0.000 0.519 216 G N 0.292 108.911 108.800 -0.302 0.000 2.137 216 G HA2 -0.297 3.663 3.960 0.000 0.000 0.237 216 G HA3 -0.297 3.663 3.960 0.000 0.000 0.237 216 G C -0.157 174.603 174.900 -0.233 0.000 1.002 216 G CA -0.441 44.534 45.100 -0.209 0.000 0.702 216 G HN 0.124 nan 8.290 nan 0.000 0.515 217 F N 0.043 119.879 119.950 -0.190 0.000 2.602 217 F HA 0.416 4.943 4.527 0.000 0.000 0.367 217 F C 1.503 177.035 175.800 -0.448 0.000 1.126 217 F CA 0.671 58.442 58.000 -0.382 0.000 1.321 217 F CB 0.968 39.602 39.000 -0.610 0.000 1.094 217 F HN 0.172 nan 8.300 nan 0.000 0.594 218 A N 0.943 123.635 122.820 -0.214 0.000 2.259 218 A HA 0.203 4.524 4.320 0.000 0.000 0.213 218 A C 0.017 177.379 177.584 -0.369 0.000 1.209 218 A CA 0.054 51.954 52.037 -0.227 0.000 0.910 218 A CB -0.014 18.947 19.000 -0.064 0.000 0.946 218 A HN 0.597 nan 8.150 nan 0.000 0.497 219 D N -1.393 118.676 120.400 -0.551 0.000 2.457 219 D HA 0.668 5.308 4.640 0.000 0.000 0.240 219 D C -1.308 174.465 176.300 -0.878 0.000 1.041 219 D CA 0.043 53.746 54.000 -0.496 0.000 0.861 219 D CB 1.563 42.214 40.800 -0.249 0.000 1.394 219 D HN 0.099 nan 8.370 nan 0.000 0.473 220 F N 0.203 120.005 119.950 -0.246 0.000 2.599 220 F HA 0.433 4.960 4.527 0.000 0.000 0.311 220 F C 0.240 175.863 175.800 -0.294 0.000 1.076 220 F CA -0.953 56.871 58.000 -0.294 0.000 0.937 220 F CB 2.477 41.342 39.000 -0.225 0.000 1.282 220 F HN -0.031 nan 8.300 nan 0.000 0.460 221 K N 1.948 122.274 120.400 -0.122 0.000 2.464 221 K HA 0.739 5.059 4.320 0.000 0.000 0.253 221 K C -2.293 174.213 176.600 -0.155 0.000 0.933 221 K CA -0.838 55.309 56.287 -0.234 0.000 0.801 221 K CB 2.416 34.631 32.500 -0.475 0.000 1.271 221 K HN 0.624 nan 8.250 nan 0.000 0.430 222 L N 3.537 124.655 121.223 -0.174 0.000 2.325 222 L HA 0.448 4.788 4.340 0.000 0.000 0.281 222 L C -0.924 175.827 176.870 -0.199 0.000 1.004 222 L CA -0.396 54.335 54.840 -0.181 0.000 0.823 222 L CB 1.304 43.256 42.059 -0.178 0.000 1.236 222 L HN 0.625 nan 8.230 nan 0.000 0.415 223 K N 3.491 123.703 120.400 -0.314 0.000 2.402 223 K HA 0.543 4.863 4.320 0.000 0.000 0.285 223 K C 0.196 176.748 176.600 -0.081 0.000 1.054 223 K CA 0.627 56.740 56.287 -0.289 0.000 1.001 223 K CB 0.380 32.434 32.500 -0.742 0.000 0.946 223 K HN 0.832 nan 8.250 nan 0.000 0.473 224 G N 1.768 110.557 108.800 -0.018 0.000 2.990 224 G HA2 0.485 4.445 3.960 0.000 0.000 0.208 224 G HA3 0.485 4.445 3.960 0.000 0.000 0.208 224 G C 0.259 175.202 174.900 0.072 0.000 1.334 224 G CA -0.602 44.553 45.100 0.091 0.000 1.024 224 G HN 1.066 nan 8.290 nan 0.000 0.574 225 G N -2.315 106.533 108.800 0.080 0.000 2.221 225 G HA2 -0.119 3.842 3.960 0.000 0.000 0.265 225 G HA3 -0.119 3.842 3.960 0.000 0.000 0.265 225 G C 0.511 175.491 174.900 0.133 0.000 1.041 225 G CA 0.755 45.904 45.100 0.083 0.000 0.807 225 G HN 1.118 nan 8.290 nan 0.000 0.502 226 V N -0.380 119.611 119.914 0.127 0.000 3.001 226 V HA 0.416 4.536 4.120 0.000 0.000 0.228 226 V C 1.677 177.760 176.094 -0.019 0.000 1.204 226 V CA 1.150 63.482 62.300 0.052 0.000 1.247 226 V CB -0.132 31.698 31.823 0.012 0.000 1.093 226 V HN 0.342 nan 8.190 nan 0.000 0.504 227 M N 0.894 120.431 119.600 -0.105 0.000 2.267 227 M HA 0.405 4.885 4.480 0.000 0.000 0.303 227 M C -2.490 173.839 176.300 0.048 0.000 1.164 227 M CA -2.402 52.840 55.300 -0.096 0.000 1.060 227 M CB -0.542 31.929 32.600 -0.215 0.000 1.455 227 M HN -0.014 nan 8.290 nan 0.000 0.483 228 P HA 0.057 nan 4.420 nan 0.000 0.268 228 P C 0.868 178.210 177.300 0.070 0.000 1.208 228 P CA 0.193 63.323 63.100 0.050 0.000 0.777 228 P CB 0.234 31.936 31.700 0.004 0.000 0.875 229 G N 1.952 110.765 108.800 0.022 0.000 2.440 229 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 229 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 229 G C 1.524 176.386 174.900 -0.064 0.000 1.154 229 G CA 0.964 46.032 45.100 -0.052 0.000 0.767 229 G HN 0.566 nan 8.290 nan 0.000 0.552 230 A N 0.627 123.389 122.820 -0.097 0.000 1.940 230 A HA -0.050 4.270 4.320 0.000 0.000 0.219 230 A C 2.167 179.752 177.584 0.002 0.000 1.176 230 A CA 1.942 53.944 52.037 -0.059 0.000 0.631 230 A CB -0.386 18.578 19.000 -0.061 0.000 0.814 230 A HN 0.467 nan 8.150 nan 0.000 0.446 231 E N -0.568 119.647 120.200 0.024 0.000 2.150 231 E HA -0.160 4.190 4.350 0.000 0.000 0.193 231 E C 1.944 178.615 176.600 0.119 0.000 0.985 231 E CA 1.072 57.504 56.400 0.053 0.000 0.814 231 E CB -0.084 29.634 29.700 0.031 0.000 0.752 231 E HN 0.745 nan 8.360 nan 0.000 0.466 232 E N 0.047 120.343 120.200 0.160 0.000 2.107 232 E HA -0.111 4.239 4.350 0.000 0.000 0.191 232 E C 2.000 178.691 176.600 0.152 0.000 0.982 232 E CA 0.657 57.202 56.400 0.242 0.000 0.809 232 E CB 0.071 29.964 29.700 0.321 0.000 0.756 232 E HN 0.197 nan 8.360 nan 0.000 0.459 233 M N 0.691 120.355 119.600 0.106 0.000 2.296 233 M HA -0.116 4.365 4.480 0.000 0.000 0.265 233 M C 1.782 178.098 176.300 0.026 0.000 1.064 233 M CA 1.313 56.644 55.300 0.052 0.000 1.109 233 M CB -0.664 31.948 32.600 0.019 0.000 1.396 233 M HN 0.119 nan 8.290 nan 0.000 0.430 234 E N 0.483 120.705 120.200 0.037 0.000 2.077 234 E HA -0.146 4.205 4.350 0.000 0.000 0.193 234 E C 2.117 178.733 176.600 0.027 0.000 0.989 234 E CA 1.360 57.777 56.400 0.028 0.000 0.800 234 E CB -0.100 29.621 29.700 0.034 0.000 0.746 234 E HN 0.513 nan 8.360 nan 0.000 0.452 235 A N 1.335 124.188 122.820 0.055 0.000 1.933 235 A HA -0.178 4.143 4.320 0.000 0.000 0.218 235 A C 2.104 179.669 177.584 -0.032 0.000 1.175 235 A CA 1.040 53.090 52.037 0.021 0.000 0.628 235 A CB -0.382 18.642 19.000 0.040 0.000 0.814 235 A HN 0.116 nan 8.150 nan 0.000 0.444 236 I N 0.089 120.644 120.570 -0.024 0.000 2.226 236 I HA -0.229 3.941 4.170 0.000 0.000 0.245 236 I C 2.943 179.024 176.117 -0.060 0.000 1.100 236 I CA 1.355 62.623 61.300 -0.054 0.000 1.374 236 I CB -1.727 36.245 38.000 -0.046 0.000 1.057 236 I HN 0.358 nan 8.210 nan 0.000 0.413 237 A N 1.022 123.816 122.820 -0.043 0.000 1.908 237 A HA -0.165 4.156 4.320 0.000 0.000 0.218 237 A C 2.582 180.140 177.584 -0.043 0.000 1.181 237 A CA 2.237 54.251 52.037 -0.038 0.000 0.627 237 A CB -0.833 18.155 19.000 -0.019 0.000 0.818 237 A HN 0.424 nan 8.150 nan 0.000 0.445 238 A N -0.171 122.622 122.820 -0.044 0.000 1.902 238 A HA -0.075 4.245 4.320 0.000 0.000 0.217 238 A C 2.113 179.644 177.584 -0.088 0.000 1.181 238 A CA 1.500 53.502 52.037 -0.058 0.000 0.623 238 A CB -0.612 18.361 19.000 -0.044 0.000 0.818 238 A HN 0.507 nan 8.150 nan 0.000 0.443 239 I N -0.534 119.975 120.570 -0.100 0.000 2.208 239 I HA -0.256 3.914 4.170 0.000 0.000 0.245 239 I C 2.301 178.380 176.117 -0.064 0.000 1.097 239 I CA 1.356 62.575 61.300 -0.134 0.000 1.363 239 I CB -0.172 37.693 38.000 -0.224 0.000 1.051 239 I HN 0.177 nan 8.210 nan 0.000 0.413 240 K N 0.726 121.095 120.400 -0.052 0.000 2.228 240 K HA 0.050 4.370 4.320 0.000 0.000 0.202 240 K C 2.179 178.748 176.600 -0.052 0.000 1.051 240 K CA 1.121 57.395 56.287 -0.021 0.000 0.960 240 K CB -0.212 32.272 32.500 -0.026 0.000 0.743 240 K HN 0.283 nan 8.250 nan 0.000 0.458 241 A N 1.596 124.372 122.820 -0.073 0.000 1.902 241 A HA -0.201 4.119 4.320 0.000 0.000 0.217 241 A C 2.221 179.715 177.584 -0.150 0.000 1.181 241 A CA 1.762 53.745 52.037 -0.090 0.000 0.623 241 A CB -0.303 18.650 19.000 -0.078 0.000 0.818 241 A HN 0.161 nan 8.150 nan 0.000 0.443 242 R N -1.776 118.585 120.500 -0.232 0.000 2.119 242 R HA 0.083 4.424 4.340 0.000 0.000 0.222 242 R C -0.805 175.123 176.300 -0.619 0.000 1.088 242 R CA 0.839 56.651 56.100 -0.481 0.000 0.984 242 R CB -0.227 29.667 30.300 -0.676 0.000 0.884 242 R HN 0.336 nan 8.270 nan 0.000 0.447 243 F N -0.065 119.847 119.950 -0.063 0.000 2.769 243 F HA 0.406 4.933 4.527 0.000 0.000 0.358 243 F C -1.931 173.827 175.800 -0.071 0.000 1.285 243 F CA -2.672 55.322 58.000 -0.011 0.000 1.199 243 F CB 2.084 41.120 39.000 0.060 0.000 1.558 243 F HN -0.052 nan 8.300 nan 0.000 0.583 244 P HA -0.090 nan 4.420 nan 0.000 0.225 244 P C 0.355 177.411 177.300 -0.406 0.000 1.148 244 P CA 1.543 64.447 63.100 -0.326 0.000 0.779 244 P CB 0.016 31.364 31.700 -0.587 0.000 0.780 245 H N -2.052 117.109 119.070 0.151 0.000 2.528 245 H HA 0.501 5.057 4.556 0.000 0.000 0.282 245 H C 0.517 175.918 175.328 0.123 0.000 1.097 245 H CA -0.505 55.615 56.048 0.120 0.000 1.121 245 H CB 0.066 29.889 29.762 0.102 0.000 1.590 245 H HN 0.025 nan 8.280 nan 0.000 0.553 246 A N 1.319 124.264 122.820 0.208 0.000 2.371 246 A HA 0.366 4.686 4.320 0.000 0.000 0.257 246 A C 0.273 177.932 177.584 0.125 0.000 1.089 246 A CA -0.532 51.618 52.037 0.189 0.000 0.794 246 A CB 0.395 19.592 19.000 0.329 0.000 1.029 246 A HN 0.417 nan 8.150 nan 0.000 0.488 247 R N 0.797 121.342 120.500 0.075 0.000 2.265 247 R HA 0.471 4.811 4.340 0.000 0.000 0.314 247 R C -1.196 175.104 176.300 0.000 0.000 1.053 247 R CA -0.178 55.941 56.100 0.031 0.000 0.931 247 R CB 1.026 31.343 30.300 0.029 0.000 1.024 247 R HN 0.459 nan 8.270 nan 0.000 0.457 248 V N 2.104 121.987 119.914 -0.053 0.000 2.656 248 V HA 0.396 4.516 4.120 0.000 0.000 0.307 248 V C 0.056 175.989 176.094 -0.270 0.000 1.051 248 V CA -0.674 61.571 62.300 -0.093 0.000 0.893 248 V CB 2.114 33.916 31.823 -0.035 0.000 0.999 248 V HN 0.757 nan 8.190 nan 0.000 0.426 249 T N 3.743 118.081 114.554 -0.361 0.000 2.916 249 T HA 0.802 5.152 4.350 0.000 0.000 0.292 249 T C -1.623 172.909 174.700 -0.279 0.000 1.064 249 T CA -0.435 61.373 62.100 -0.487 0.000 1.011 249 T CB 1.574 69.897 68.868 -0.909 0.000 1.152 249 T HN 0.547 nan 8.240 nan 0.000 0.510 250 L N 2.759 123.854 121.223 -0.213 0.000 2.381 250 L HA 0.820 5.160 4.340 0.000 0.000 0.268 250 L C -1.620 175.148 176.870 -0.170 0.000 0.997 250 L CA -0.347 54.412 54.840 -0.135 0.000 0.818 250 L CB 2.185 44.235 42.059 -0.016 0.000 1.310 250 L HN 0.681 nan 8.230 nan 0.000 0.416 251 D N 4.911 125.206 120.400 -0.176 0.000 2.389 251 D HA 0.500 5.140 4.640 0.000 0.000 0.256 251 D C -2.421 173.742 176.300 -0.228 0.000 1.239 251 D CA -1.775 52.107 54.000 -0.197 0.000 0.925 251 D CB 2.014 42.740 40.800 -0.122 0.000 1.145 251 D HN 0.307 nan 8.370 nan 0.000 0.542 252 P HA 0.206 nan 4.420 nan 0.000 0.257 252 P C -0.656 176.462 177.300 -0.303 0.000 1.325 252 P CA -0.151 62.659 63.100 -0.482 0.000 0.850 252 P CB -0.337 30.619 31.700 -1.239 0.000 1.324 253 N N -0.171 118.412 118.700 -0.195 0.000 2.714 253 N HA -0.198 4.542 4.740 0.000 0.000 0.252 253 N C 0.864 176.309 175.510 -0.109 0.000 1.014 253 N CA 0.662 53.660 53.050 -0.087 0.000 0.735 253 N CB -1.528 36.971 38.487 0.020 0.000 0.924 253 N HN 0.335 nan 8.380 nan 0.000 0.540 254 G N -1.789 106.890 108.800 -0.202 0.000 2.153 254 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 254 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 254 G C 1.035 175.861 174.900 -0.123 0.000 0.994 254 G CA 0.592 45.600 45.100 -0.154 0.000 0.698 254 G HN 0.873 nan 8.290 nan 0.000 0.521 255 A N -1.092 121.606 122.820 -0.203 0.000 2.067 255 A HA 0.313 4.633 4.320 0.000 0.000 0.219 255 A C 1.164 178.814 177.584 0.111 0.000 1.158 255 A CA 1.089 53.085 52.037 -0.068 0.000 0.661 255 A CB -0.169 18.796 19.000 -0.058 0.000 0.801 255 A HN 0.583 nan 8.150 nan 0.000 0.452 256 W N 0.744 122.043 121.300 -0.002 0.000 2.303 256 W HA 0.505 5.165 4.660 0.000 0.000 0.334 256 W C 0.855 177.377 176.519 0.005 0.000 1.197 256 W CA -1.040 56.307 57.345 0.003 0.000 1.262 256 W CB 0.175 29.640 29.460 0.007 0.000 1.153 256 W HN 0.269 nan 8.180 nan 0.000 0.596 257 S N 1.298 117.144 115.700 0.245 0.000 2.600 257 S HA 0.088 4.558 4.470 0.000 0.000 0.265 257 S C 0.878 175.583 174.600 0.175 0.000 1.325 257 S CA -0.524 57.767 58.200 0.152 0.000 1.002 257 S CB 0.849 64.107 63.200 0.096 0.000 0.921 257 S HN 0.454 nan 8.310 nan 0.000 0.554 258 L N 1.405 122.710 121.223 0.137 0.000 2.046 258 L HA -0.050 4.290 4.340 0.000 0.000 0.208 258 L C 1.876 178.838 176.870 0.153 0.000 1.077 258 L CA 1.949 56.887 54.840 0.162 0.000 0.747 258 L CB -1.308 40.818 42.059 0.111 0.000 0.896 258 L HN 0.725 nan 8.230 nan 0.000 0.432 259 N N 0.093 118.847 118.700 0.091 0.000 2.106 259 N HA -0.165 4.575 4.740 0.000 0.000 0.188 259 N C 1.717 177.248 175.510 0.035 0.000 1.029 259 N CA 1.646 54.728 53.050 0.053 0.000 0.848 259 N CB -0.256 38.247 38.487 0.026 0.000 1.007 259 N HN 0.509 nan 8.380 nan 0.000 0.423 260 E N 0.689 120.903 120.200 0.025 0.000 2.049 260 E HA -0.185 4.165 4.350 0.000 0.000 0.198 260 E C 1.950 178.503 176.600 -0.078 0.000 1.007 260 E CA 1.386 57.745 56.400 -0.068 0.000 0.809 260 E CB -0.186 29.461 29.700 -0.088 0.000 0.749 260 E HN 0.379 nan 8.360 nan 0.000 0.450 261 A N 1.307 124.211 122.820 0.140 0.000 1.865 261 A HA -0.212 4.108 4.320 0.000 0.000 0.217 261 A C 2.232 180.033 177.584 0.361 0.000 1.191 261 A CA 1.411 53.670 52.037 0.369 0.000 0.623 261 A CB -0.764 18.549 19.000 0.521 0.000 0.826 261 A HN 0.163 nan 8.150 nan 0.000 0.444 262 I N -0.233 120.502 120.570 0.276 0.000 2.163 262 I HA -0.339 3.831 4.170 0.000 0.000 0.243 262 I C 3.025 179.156 176.117 0.022 0.000 1.085 262 I CA 1.217 62.574 61.300 0.096 0.000 1.347 262 I CB -0.532 37.487 38.000 0.032 0.000 1.044 262 I HN 0.389 nan 8.210 nan 0.000 0.408 263 A N 1.119 123.934 122.820 -0.008 0.000 1.873 263 A HA -0.203 4.117 4.320 0.000 0.000 0.218 263 A C 2.289 179.829 177.584 -0.074 0.000 1.193 263 A CA 1.720 53.727 52.037 -0.051 0.000 0.629 263 A CB -0.997 17.959 19.000 -0.074 0.000 0.826 263 A HN 0.415 nan 8.150 nan 0.000 0.447 264 L N -1.317 119.824 121.223 -0.137 0.000 2.141 264 L HA -0.186 4.154 4.340 0.000 0.000 0.209 264 L C 2.411 179.260 176.870 -0.036 0.000 1.094 264 L CA 1.031 55.765 54.840 -0.177 0.000 0.763 264 L CB -0.391 41.379 42.059 -0.482 0.000 0.908 264 L HN 0.511 nan 8.230 nan 0.000 0.437 265 C N -1.403 117.937 119.300 0.067 0.000 2.611 265 C HA 0.042 4.502 4.460 0.000 0.000 0.282 265 C C 1.477 176.496 174.990 0.049 0.000 1.321 265 C CA -0.715 58.386 59.018 0.138 0.000 1.747 265 C CB -0.282 27.683 27.740 0.375 0.000 2.124 265 C HN 0.225 nan 8.230 nan 0.000 0.531 266 K N 0.893 121.292 120.400 -0.001 0.000 2.484 266 K HA 0.309 4.629 4.320 0.000 0.000 0.280 266 K C 1.189 177.795 176.600 0.011 0.000 1.013 266 K CA 1.143 57.413 56.287 -0.029 0.000 1.029 266 K CB -0.047 32.425 32.500 -0.046 0.000 0.902 266 K HN 0.522 nan 8.250 nan 0.000 0.481 267 G N 2.944 111.759 108.800 0.024 0.000 2.184 267 G HA2 -0.234 3.726 3.960 0.000 0.000 0.264 267 G HA3 -0.234 3.726 3.960 0.000 0.000 0.264 267 G C 0.251 175.247 174.900 0.160 0.000 0.975 267 G CA 0.215 45.358 45.100 0.072 0.000 0.642 267 G HN 0.643 nan 8.290 nan 0.000 0.536 268 Q N 0.093 119.950 119.800 0.094 0.000 2.189 268 Q HA 0.342 4.682 4.340 0.000 0.000 0.221 268 Q C 2.030 177.994 176.000 -0.060 0.000 0.848 268 Q CA 0.538 56.337 55.803 -0.005 0.000 1.007 268 Q CB 0.418 29.129 28.738 -0.045 0.000 1.116 268 Q HN 0.556 nan 8.270 nan 0.000 0.481 269 G N 1.146 109.997 108.800 0.085 0.000 2.471 269 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 269 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 269 G C 1.251 176.191 174.900 0.066 0.000 1.125 269 G CA 0.746 45.889 45.100 0.072 0.000 0.775 269 G HN 0.522 nan 8.290 nan 0.000 0.548 270 H N -0.731 118.355 119.070 0.026 0.000 2.502 270 H HA 0.133 4.689 4.556 0.000 0.000 0.283 270 H C 2.007 177.344 175.328 0.015 0.000 1.015 270 H CA 0.414 56.475 56.048 0.022 0.000 1.298 270 H CB -0.222 29.550 29.762 0.016 0.000 1.411 270 H HN 0.207 nan 8.280 nan 0.000 0.556 271 L N 1.630 122.540 121.223 -0.521 0.000 2.116 271 L HA 0.062 4.402 4.340 0.000 0.000 0.200 271 L C 0.985 177.762 176.870 -0.155 0.000 1.084 271 L CA 0.782 55.428 54.840 -0.324 0.000 0.766 271 L CB -0.412 41.429 42.059 -0.363 0.000 0.930 271 L HN 0.224 nan 8.230 nan 0.000 0.453 272 V N -2.090 117.748 119.914 -0.128 0.000 2.383 272 V HA 0.612 4.733 4.120 0.000 0.000 0.275 272 V C 1.187 177.241 176.094 -0.068 0.000 1.036 272 V CA -0.309 61.929 62.300 -0.103 0.000 0.889 272 V CB 0.359 32.144 31.823 -0.064 0.000 0.985 272 V HN 0.266 nan 8.190 nan 0.000 0.459 273 A N 4.373 127.131 122.820 -0.104 0.000 2.019 273 A HA 0.209 4.529 4.320 0.000 0.000 0.219 273 A C 0.807 178.455 177.584 0.108 0.000 1.164 273 A CA 1.839 53.875 52.037 -0.002 0.000 0.644 273 A CB -0.456 18.555 19.000 0.018 0.000 0.805 273 A HN 1.641 nan 8.150 nan 0.000 0.449 274 Y N -5.497 114.818 120.300 0.025 0.000 2.604 274 Y HA 0.636 5.186 4.550 0.000 0.000 0.331 274 Y C -0.688 175.233 175.900 0.036 0.000 1.158 274 Y CA -1.590 56.534 58.100 0.041 0.000 1.056 274 Y CB 0.473 38.940 38.460 0.011 0.000 1.330 274 Y HN 0.182 nan 8.280 nan 0.000 0.457 275 A N 2.024 124.988 122.820 0.240 0.000 2.249 275 A HA 0.519 4.839 4.320 0.000 0.000 0.314 275 A C -0.592 177.039 177.584 0.079 0.000 1.290 275 A CA -0.595 51.505 52.037 0.105 0.000 0.893 275 A CB 0.537 19.623 19.000 0.144 0.000 1.165 275 A HN 0.757 nan 8.150 nan 0.000 0.530 276 E N 3.099 123.308 120.200 0.016 0.000 2.130 276 E HA 0.215 4.565 4.350 0.000 0.000 0.284 276 E C -0.737 175.781 176.600 -0.136 0.000 1.018 276 E CA -0.486 55.916 56.400 0.005 0.000 0.817 276 E CB 0.247 29.968 29.700 0.034 0.000 1.078 276 E HN 0.651 nan 8.360 nan 0.000 0.396 277 D N 4.824 125.139 120.400 -0.141 0.000 2.720 277 D HA -0.159 4.481 4.640 0.000 0.000 0.229 277 D C -1.787 174.319 176.300 -0.323 0.000 1.198 277 D CA 0.217 54.102 54.000 -0.192 0.000 0.639 277 D CB -0.480 40.244 40.800 -0.127 0.000 1.003 277 D HN 0.509 nan 8.370 nan 0.000 0.411 278 P HA -0.112 nan 4.420 nan 0.000 0.216 278 P C 0.819 177.938 177.300 -0.303 0.000 1.150 278 P CA 1.246 64.051 63.100 -0.491 0.000 0.837 278 P CB 0.188 31.576 31.700 -0.519 0.000 0.786 279 C N -4.567 114.601 119.300 -0.220 0.000 3.171 279 C HA 0.917 5.377 4.460 0.000 0.000 0.308 279 C C 0.414 175.372 174.990 -0.052 0.000 1.334 279 C CA -0.508 58.470 59.018 -0.066 0.000 1.473 279 C CB 1.572 29.338 27.740 0.044 0.000 1.866 279 C HN 0.295 nan 8.230 nan 0.000 0.465 280 G N -0.187 108.611 108.800 -0.003 0.000 3.209 280 G HA2 0.854 4.814 3.960 0.000 0.000 0.236 280 G HA3 0.854 4.814 3.960 0.000 0.000 0.236 280 G C -3.203 171.724 174.900 0.044 0.000 1.329 280 G CA -1.368 43.738 45.100 0.011 0.000 1.015 280 G HN 0.671 nan 8.290 nan 0.000 0.571 281 P HA 0.211 nan 4.420 nan 0.000 0.266 281 P C -0.715 176.634 177.300 0.082 0.000 1.195 281 P CA 0.352 63.497 63.100 0.074 0.000 0.768 281 P CB 0.600 32.331 31.700 0.052 0.000 0.838 282 E N 1.212 121.487 120.200 0.125 0.000 2.375 282 E HA 0.579 4.930 4.350 0.000 0.000 0.280 282 E C -0.969 175.743 176.600 0.188 0.000 0.972 282 E CA -1.408 55.064 56.400 0.120 0.000 0.782 282 E CB 1.122 30.883 29.700 0.102 0.000 1.229 282 E HN 0.345 nan 8.360 nan 0.000 0.439 283 A N 1.311 124.209 122.820 0.130 0.000 2.791 283 A HA -0.073 4.247 4.320 0.000 0.000 0.292 283 A C 1.380 178.988 177.584 0.039 0.000 1.487 283 A CA 1.660 53.779 52.037 0.137 0.000 0.760 283 A CB -2.428 16.712 19.000 0.233 0.000 1.031 283 A HN 2.282 nan 8.150 nan 0.000 0.503 284 G N -3.490 105.283 108.800 -0.045 0.000 2.205 284 G HA2 -0.313 3.647 3.960 0.000 0.000 0.261 284 G HA3 -0.313 3.647 3.960 0.000 0.000 0.261 284 G C 0.056 174.771 174.900 -0.308 0.000 0.980 284 G CA 0.856 45.835 45.100 -0.201 0.000 0.632 284 G HN 1.574 nan 8.290 nan 0.000 0.533 285 Y N 2.179 122.486 120.300 0.012 0.000 2.308 285 Y HA 0.535 5.085 4.550 0.000 0.000 0.329 285 Y C 1.294 177.201 175.900 0.012 0.000 1.111 285 Y CA -0.176 57.933 58.100 0.014 0.000 1.179 285 Y CB 1.260 39.736 38.460 0.026 0.000 1.201 285 Y HN 0.373 nan 8.280 nan 0.000 0.483 286 S N 1.029 116.808 115.700 0.132 0.000 2.580 286 S HA 0.116 4.586 4.470 0.000 0.000 0.266 286 S C 1.520 176.180 174.600 0.099 0.000 1.354 286 S CA -0.283 57.965 58.200 0.079 0.000 1.008 286 S CB 0.920 64.141 63.200 0.036 0.000 0.898 286 S HN 0.969 nan 8.310 nan 0.000 0.555 287 G N 0.898 109.738 108.800 0.066 0.000 2.450 287 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 287 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 287 G C 1.579 176.520 174.900 0.068 0.000 1.130 287 G CA 0.527 45.661 45.100 0.057 0.000 0.760 287 G HN 0.788 nan 8.290 nan 0.000 0.557 288 R N 0.184 120.731 120.500 0.078 0.000 2.057 288 R HA 0.046 4.386 4.340 0.000 0.000 0.229 288 R C 2.564 178.929 176.300 0.108 0.000 1.136 288 R CA 1.304 57.460 56.100 0.094 0.000 0.952 288 R CB -0.308 30.058 30.300 0.109 0.000 0.848 288 R HN 0.402 nan 8.270 nan 0.000 0.430 289 E N 0.175 120.446 120.200 0.118 0.000 2.085 289 E HA -0.187 4.163 4.350 0.000 0.000 0.194 289 E C 1.952 178.604 176.600 0.087 0.000 0.994 289 E CA 1.486 57.963 56.400 0.128 0.000 0.801 289 E CB -0.026 29.799 29.700 0.210 0.000 0.743 289 E HN 0.092 nan 8.360 nan 0.000 0.453 290 V N 0.949 120.917 119.914 0.090 0.000 2.453 290 V HA -0.220 3.901 4.120 0.000 0.000 0.247 290 V C 2.169 178.325 176.094 0.103 0.000 1.048 290 V CA 1.302 63.639 62.300 0.061 0.000 1.049 290 V CB -0.268 31.599 31.823 0.074 0.000 0.672 290 V HN 0.349 nan 8.190 nan 0.000 0.457 291 M N -0.486 119.179 119.600 0.108 0.000 2.254 291 M HA -0.039 4.441 4.480 0.000 0.000 0.265 291 M C 2.415 178.838 176.300 0.205 0.000 1.066 291 M CA 1.651 57.039 55.300 0.147 0.000 1.123 291 M CB -0.834 31.812 32.600 0.076 0.000 1.388 291 M HN 0.418 nan 8.290 nan 0.000 0.425 292 A N 0.750 123.660 122.820 0.149 0.000 1.908 292 A HA -0.189 4.132 4.320 0.000 0.000 0.218 292 A C 1.990 179.643 177.584 0.116 0.000 1.181 292 A CA 1.755 53.875 52.037 0.140 0.000 0.627 292 A CB -0.627 18.444 19.000 0.119 0.000 0.818 292 A HN 0.551 nan 8.150 nan 0.000 0.445 293 E N -1.411 118.845 120.200 0.093 0.000 2.047 293 E HA -0.156 4.194 4.350 0.000 0.000 0.191 293 E C 1.790 178.446 176.600 0.093 0.000 0.987 293 E CA 1.166 57.599 56.400 0.054 0.000 0.799 293 E CB -0.330 29.369 29.700 -0.001 0.000 0.752 293 E HN 0.685 nan 8.360 nan 0.000 0.449 294 F N 2.517 122.481 119.950 0.023 0.000 2.087 294 F HA -0.299 4.228 4.527 0.000 0.000 0.299 294 F C 2.004 177.832 175.800 0.048 0.000 1.100 294 F CA 1.797 59.824 58.000 0.044 0.000 1.226 294 F CB 0.018 39.058 39.000 0.066 0.000 0.983 294 F HN -0.180 nan 8.300 nan 0.000 0.479 295 K N -0.070 120.421 120.400 0.152 0.000 2.032 295 K HA -0.194 4.126 4.320 0.000 0.000 0.209 295 K C 2.242 178.803 176.600 -0.065 0.000 1.048 295 K CA 1.807 58.114 56.287 0.033 0.000 0.927 295 K CB -0.328 32.264 32.500 0.153 0.000 0.712 295 K HN 0.311 nan 8.250 nan 0.000 0.441 296 R N 0.237 120.719 120.500 -0.029 0.000 2.096 296 R HA -0.103 4.237 4.340 0.000 0.000 0.235 296 R C 2.296 178.547 176.300 -0.083 0.000 1.127 296 R CA 1.346 57.420 56.100 -0.043 0.000 0.968 296 R CB -0.253 30.032 30.300 -0.026 0.000 0.861 296 R HN 0.201 nan 8.270 nan 0.000 0.440 297 A N 0.058 122.804 122.820 -0.123 0.000 2.016 297 A HA -0.087 4.233 4.320 0.000 0.000 0.217 297 A C 2.022 179.490 177.584 -0.192 0.000 1.162 297 A CA 1.630 53.585 52.037 -0.136 0.000 0.662 297 A CB -0.146 18.785 19.000 -0.115 0.000 0.812 297 A HN 0.477 nan 8.150 nan 0.000 0.450 298 T N -5.966 108.398 114.554 -0.317 0.000 2.978 298 T HA 0.396 4.746 4.350 0.000 0.000 0.248 298 T C 1.463 176.052 174.700 -0.185 0.000 1.018 298 T CA 1.175 63.089 62.100 -0.310 0.000 1.026 298 T CB -0.021 68.504 68.868 -0.572 0.000 1.032 298 T HN 1.608 nan 8.240 nan 0.000 0.485 299 G N 1.973 110.680 108.800 -0.155 0.000 2.203 299 G HA2 -0.185 3.775 3.960 0.000 0.000 0.263 299 G HA3 -0.185 3.775 3.960 0.000 0.000 0.263 299 G C -0.072 174.821 174.900 -0.011 0.000 1.012 299 G CA 0.226 45.293 45.100 -0.056 0.000 0.749 299 G HN 0.566 nan 8.290 nan 0.000 0.512 300 I N 1.251 121.805 120.570 -0.027 0.000 2.342 300 I HA 0.355 4.525 4.170 0.000 0.000 0.291 300 I C -1.663 174.574 176.117 0.200 0.000 1.010 300 I CA -3.507 57.853 61.300 0.100 0.000 1.308 300 I CB 0.899 38.996 38.000 0.162 0.000 1.400 300 I HN -0.141 nan 8.210 nan 0.000 0.488 301 P HA 0.196 nan 4.420 nan 0.000 0.269 301 P C -0.403 177.052 177.300 0.259 0.000 1.215 301 P CA -0.090 63.128 63.100 0.197 0.000 0.780 301 P CB 0.390 32.186 31.700 0.160 0.000 0.898 302 T N -1.451 113.217 114.554 0.191 0.000 2.908 302 T HA 0.849 5.199 4.350 0.000 0.000 0.290 302 T C -0.720 174.001 174.700 0.035 0.000 1.034 302 T CA -0.877 61.315 62.100 0.153 0.000 1.010 302 T CB 1.882 70.829 68.868 0.133 0.000 1.068 302 T HN 0.447 nan 8.240 nan 0.000 0.481 303 A N 0.808 123.640 122.820 0.021 0.000 2.479 303 A HA 0.948 5.268 4.320 0.000 0.000 0.296 303 A C -0.283 177.275 177.584 -0.043 0.000 1.121 303 A CA -0.928 51.057 52.037 -0.087 0.000 0.743 303 A CB 1.962 20.836 19.000 -0.210 0.000 1.323 303 A HN 1.130 nan 8.150 nan 0.000 0.415 304 T N 0.105 114.626 114.554 -0.056 0.000 2.942 304 T HA 0.446 4.796 4.350 0.000 0.000 0.327 304 T C -1.051 173.652 174.700 0.006 0.000 1.360 304 T CA -0.207 61.881 62.100 -0.020 0.000 1.055 304 T CB 0.838 69.704 68.868 -0.004 0.000 1.261 304 T HN 0.901 nan 8.240 nan 0.000 0.485 305 N N 3.540 122.251 118.700 0.019 0.000 2.299 305 N HA 0.194 4.934 4.740 0.000 0.000 0.246 305 N C 0.470 175.968 175.510 -0.019 0.000 1.254 305 N CA -0.323 52.749 53.050 0.037 0.000 0.879 305 N CB 0.564 39.003 38.487 -0.079 0.000 1.214 305 N HN 0.532 nan 8.380 nan 0.000 0.510 306 M N -0.166 119.429 119.600 -0.008 0.000 2.180 306 M HA 0.281 4.761 4.480 0.000 0.000 0.289 306 M C 1.410 177.704 176.300 -0.010 0.000 1.089 306 M CA 0.274 55.553 55.300 -0.035 0.000 1.120 306 M CB 0.479 33.060 32.600 -0.031 0.000 1.864 306 M HN 0.103 nan 8.290 nan 0.000 0.636 307 I N -2.352 118.229 120.570 0.019 0.000 4.139 307 I HA 0.550 4.720 4.170 0.000 0.000 0.335 307 I C 0.560 176.719 176.117 0.070 0.000 1.327 307 I CA -0.211 61.111 61.300 0.036 0.000 1.112 307 I CB 0.664 38.685 38.000 0.035 0.000 1.058 307 I HN 0.001 nan 8.210 nan 0.000 0.396 308 A N 1.431 124.309 122.820 0.097 0.000 3.266 308 A HA 0.503 4.823 4.320 0.000 0.000 0.310 308 A C 0.641 178.391 177.584 0.277 0.000 1.066 308 A CA 0.101 52.231 52.037 0.154 0.000 0.839 308 A CB -0.472 18.609 19.000 0.135 0.000 1.192 308 A HN 0.358 nan 8.150 nan 0.000 0.496 309 T N -2.808 111.832 114.554 0.145 0.000 3.054 309 T HA 0.359 4.709 4.350 0.000 0.000 0.255 309 T C 0.144 174.545 174.700 -0.499 0.000 1.035 309 T CA 0.691 62.856 62.100 0.109 0.000 0.941 309 T CB -0.307 68.529 68.868 -0.053 0.000 1.026 309 T HN 0.620 nan 8.240 nan 0.000 0.533 310 D N -1.754 118.340 120.400 -0.509 0.000 2.677 310 D HA 0.268 4.908 4.640 0.000 0.000 0.298 310 D C 0.027 176.147 176.300 -0.301 0.000 1.250 310 D CA -1.165 52.335 54.000 -0.833 0.000 0.888 310 D CB -0.053 40.525 40.800 -0.371 0.000 1.397 310 D HN -0.004 nan 8.370 nan 0.000 0.461 311 W N 0.000 121.289 121.300 -0.019 0.000 2.338 311 W HA -0.000 4.660 4.660 0.000 0.000 0.304 311 W C 2.625 179.212 176.519 0.114 0.000 1.212 311 W CA 1.397 58.852 57.345 0.184 0.000 1.264 311 W CB -0.097 29.455 29.460 0.153 0.000 1.142 311 W HN 0.425 nan 8.180 nan 0.000 0.512 312 R N 0.588 121.239 120.500 0.252 0.000 2.070 312 R HA -0.214 4.126 4.340 0.000 0.000 0.233 312 R C 2.085 178.486 176.300 0.168 0.000 1.137 312 R CA 2.045 58.246 56.100 0.168 0.000 0.945 312 R CB -0.557 29.830 30.300 0.144 0.000 0.845 312 R HN 0.252 nan 8.270 nan 0.000 0.430 313 Q N -0.156 119.745 119.800 0.168 0.000 2.096 313 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 313 Q C 2.119 178.231 176.000 0.186 0.000 0.982 313 Q CA 1.924 57.843 55.803 0.193 0.000 0.850 313 Q CB -0.185 28.623 28.738 0.116 0.000 0.901 313 Q HN 0.272 nan 8.270 nan 0.000 0.422 314 M N 0.528 120.229 119.600 0.168 0.000 2.108 314 M HA -0.110 4.370 4.480 0.000 0.000 0.261 314 M C 1.906 178.304 176.300 0.164 0.000 1.066 314 M CA 1.993 57.386 55.300 0.155 0.000 1.107 314 M CB -0.797 31.866 32.600 0.105 0.000 1.356 314 M HN 0.227 nan 8.290 nan 0.000 0.406 315 G N -0.770 108.119 108.800 0.149 0.000 2.491 315 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 315 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 315 G C 1.462 176.372 174.900 0.017 0.000 1.180 315 G CA 1.306 46.446 45.100 0.067 0.000 0.774 315 G HN 0.587 nan 8.290 nan 0.000 0.562 316 H N 0.791 119.944 119.070 0.139 0.000 2.353 316 H HA 0.030 4.586 4.556 0.000 0.000 0.300 316 H C 2.966 178.360 175.328 0.111 0.000 1.090 316 H CA 1.232 57.349 56.048 0.115 0.000 1.327 316 H CB -0.608 29.213 29.762 0.099 0.000 1.383 316 H HN 0.397 nan 8.280 nan 0.000 0.508 317 A N 0.750 123.700 122.820 0.216 0.000 1.933 317 A HA -0.096 4.224 4.320 0.000 0.000 0.218 317 A C 2.835 180.490 177.584 0.119 0.000 1.175 317 A CA 1.532 53.660 52.037 0.153 0.000 0.628 317 A CB -0.767 18.307 19.000 0.122 0.000 0.814 317 A HN 0.217 nan 8.150 nan 0.000 0.444 318 V N -0.573 119.411 119.914 0.117 0.000 2.379 318 V HA -0.219 3.901 4.120 0.000 0.000 0.245 318 V C 2.695 178.818 176.094 0.049 0.000 1.044 318 V CA 2.164 64.504 62.300 0.067 0.000 1.036 318 V CB -0.611 31.309 31.823 0.161 0.000 0.664 318 V HN 0.600 nan 8.190 nan 0.000 0.453 319 Q N 0.164 120.035 119.800 0.119 0.000 2.096 319 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 319 Q C 1.865 177.993 176.000 0.213 0.000 0.982 319 Q CA 1.883 57.774 55.803 0.147 0.000 0.850 319 Q CB -0.448 28.383 28.738 0.154 0.000 0.901 319 Q HN 0.628 nan 8.270 nan 0.000 0.422 320 L N -1.009 120.338 121.223 0.206 0.000 2.599 320 L HA 0.057 4.397 4.340 0.000 0.000 0.230 320 L C -0.272 176.774 176.870 0.292 0.000 1.141 320 L CA 0.035 55.004 54.840 0.214 0.000 0.877 320 L CB -0.322 41.839 42.059 0.169 0.000 1.009 320 L HN 0.334 nan 8.230 nan 0.000 0.447 321 H N -0.919 118.197 119.070 0.076 0.000 2.604 321 H HA -0.212 4.344 4.556 0.000 0.000 0.321 321 H C 1.254 176.632 175.328 0.084 0.000 1.132 321 H CA 0.438 56.529 56.048 0.072 0.000 1.129 321 H CB -1.089 28.705 29.762 0.054 0.000 1.526 321 H HN 0.414 nan 8.280 nan 0.000 0.415 322 A N -0.476 122.436 122.820 0.154 0.000 2.132 322 A HA 0.416 4.736 4.320 0.000 0.000 0.213 322 A C 0.595 178.244 177.584 0.107 0.000 1.154 322 A CA 1.010 53.128 52.037 0.135 0.000 0.753 322 A CB 0.892 19.965 19.000 0.121 0.000 0.826 322 A HN 0.147 nan 8.150 nan 0.000 0.469 323 V N 0.623 120.583 119.914 0.076 0.000 2.567 323 V HA 0.216 4.336 4.120 0.000 0.000 0.298 323 V C -0.574 175.529 176.094 0.015 0.000 1.047 323 V CA -0.647 61.677 62.300 0.040 0.000 0.880 323 V CB 1.746 33.583 31.823 0.025 0.000 1.009 323 V HN 0.377 nan 8.190 nan 0.000 0.429 324 D N 3.456 123.861 120.400 0.009 0.000 2.271 324 D HA 0.223 4.863 4.640 0.000 0.000 0.206 324 D C 0.397 176.656 176.300 -0.069 0.000 0.967 324 D CA 1.228 55.223 54.000 -0.009 0.000 0.867 324 D CB 1.157 41.968 40.800 0.018 0.000 0.960 324 D HN 0.424 nan 8.370 nan 0.000 0.509 325 I N 2.131 122.623 120.570 -0.130 0.000 2.521 325 I HA 0.204 4.375 4.170 0.000 0.000 0.277 325 I C -2.705 173.279 176.117 -0.221 0.000 1.054 325 I CA -1.986 59.178 61.300 -0.228 0.000 1.117 325 I CB 2.488 40.227 38.000 -0.436 0.000 1.217 325 I HN -0.388 nan 8.210 nan 0.000 0.469 326 P HA 0.231 nan 4.420 nan 0.000 0.276 326 P C -0.667 176.412 177.300 -0.368 0.000 1.235 326 P CA -0.121 62.841 63.100 -0.231 0.000 0.772 326 P CB 0.638 32.180 31.700 -0.264 0.000 0.871 327 L N 2.685 123.742 121.223 -0.278 0.000 2.315 327 L HA 0.464 4.804 4.340 0.000 0.000 0.278 327 L C 0.660 177.346 176.870 -0.307 0.000 1.088 327 L CA -0.591 54.046 54.840 -0.339 0.000 0.899 327 L CB 0.313 42.284 42.059 -0.146 0.000 1.277 327 L HN 0.336 nan 8.230 nan 0.000 0.431 328 A N 1.795 124.228 122.820 -0.645 0.000 2.923 328 A HA 0.149 4.469 4.320 0.000 0.000 0.306 328 A C 0.006 177.333 177.584 -0.427 0.000 1.542 328 A CA -0.519 50.996 52.037 -0.870 0.000 1.225 328 A CB -0.263 17.898 19.000 -1.398 0.000 1.147 328 A HN 0.610 nan 8.150 nan 0.000 0.542 329 D N 3.545 123.808 120.400 -0.230 0.000 2.412 329 D HA 0.085 4.725 4.640 0.000 0.000 0.257 329 D C -1.458 174.802 176.300 -0.067 0.000 1.217 329 D CA -1.610 52.371 54.000 -0.032 0.000 0.897 329 D CB 1.075 41.963 40.800 0.147 0.000 1.132 329 D HN 0.190 nan 8.370 nan 0.000 0.493 330 P HA -0.138 nan 4.420 nan 0.000 0.221 330 P C 0.597 177.840 177.300 -0.094 0.000 1.145 330 P CA 1.259 64.350 63.100 -0.015 0.000 0.795 330 P CB 0.083 31.727 31.700 -0.093 0.000 0.775 331 H N -1.221 117.890 119.070 0.069 0.000 2.353 331 H HA -0.073 4.483 4.556 0.000 0.000 0.300 331 H C 1.386 176.821 175.328 0.179 0.000 1.090 331 H CA 1.619 57.735 56.048 0.113 0.000 1.327 331 H CB -0.789 29.081 29.762 0.180 0.000 1.383 331 H HN 0.302 nan 8.280 nan 0.000 0.508 332 F N -4.176 115.951 119.950 0.294 0.000 2.653 332 F HA 0.284 4.811 4.527 0.000 0.000 0.304 332 F C 0.534 176.338 175.800 0.007 0.000 1.092 332 F CA -0.769 57.304 58.000 0.122 0.000 1.279 332 F CB -0.203 38.824 39.000 0.044 0.000 1.044 332 F HN -0.024 nan 8.300 nan 0.000 0.564 333 W N 2.191 123.418 121.300 -0.121 0.000 2.975 333 W HA 0.286 4.946 4.660 0.000 0.000 0.316 333 W C 0.504 177.050 176.519 0.045 0.000 1.131 333 W CA 1.086 58.410 57.345 -0.035 0.000 1.624 333 W CB 0.159 29.535 29.460 -0.140 0.000 1.038 333 W HN 0.250 nan 8.180 nan 0.000 0.571 334 T N -2.919 111.761 114.554 0.210 0.000 0.541 334 T HA -0.347 4.003 4.350 0.000 0.000 0.774 334 T C 0.502 175.273 174.700 0.118 0.000 0.992 334 T CA 0.747 62.929 62.100 0.136 0.000 4.077 334 T CB -0.770 68.180 68.868 0.137 0.000 2.303 334 T HN 0.121 nan 8.240 nan 0.000 0.398 335 M N 1.222 120.852 119.600 0.051 0.000 2.098 335 M HA -0.077 4.403 4.480 0.000 0.000 0.262 335 M C 2.785 179.116 176.300 0.052 0.000 1.072 335 M CA 1.973 57.291 55.300 0.029 0.000 1.133 335 M CB -0.520 32.072 32.600 -0.014 0.000 1.344 335 M HN 0.678 nan 8.290 nan 0.000 0.414 336 Q N 0.136 119.969 119.800 0.054 0.000 2.096 336 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 336 Q C 2.225 178.296 176.000 0.119 0.000 0.982 336 Q CA 1.984 57.821 55.803 0.056 0.000 0.850 336 Q CB -0.945 27.822 28.738 0.049 0.000 0.901 336 Q HN 0.688 nan 8.270 nan 0.000 0.422 337 G N 0.709 109.634 108.800 0.209 0.000 2.421 337 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 337 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 337 G C 1.587 176.684 174.900 0.328 0.000 1.171 337 G CA 1.122 46.459 45.100 0.396 0.000 0.775 337 G HN 0.415 nan 8.290 nan 0.000 0.543 338 S N -0.356 115.462 115.700 0.196 0.000 2.368 338 S HA -0.115 4.355 4.470 0.000 0.000 0.225 338 S C 2.498 177.095 174.600 -0.004 0.000 1.030 338 S CA 1.578 59.818 58.200 0.066 0.000 0.999 338 S CB -0.316 62.982 63.200 0.162 0.000 0.844 338 S HN 0.113 nan 8.310 nan 0.000 0.459 339 V N 1.637 121.513 119.914 -0.063 0.000 2.407 339 V HA -0.105 4.015 4.120 0.000 0.000 0.248 339 V C 2.682 178.685 176.094 -0.153 0.000 1.055 339 V CA 2.018 64.185 62.300 -0.221 0.000 1.049 339 V CB -0.697 31.026 31.823 -0.168 0.000 0.662 339 V HN 0.421 nan 8.190 nan 0.000 0.455 340 R N -0.465 120.045 120.500 0.016 0.000 2.081 340 R HA -0.138 4.203 4.340 0.000 0.000 0.235 340 R C 2.209 178.614 176.300 0.176 0.000 1.131 340 R CA 1.526 57.688 56.100 0.103 0.000 0.960 340 R CB -0.357 30.077 30.300 0.223 0.000 0.856 340 R HN 0.425 nan 8.270 nan 0.000 0.436 341 V N 0.549 120.550 119.914 0.145 0.000 2.295 341 V HA -0.254 3.866 4.120 0.000 0.000 0.246 341 V C 2.372 178.417 176.094 -0.083 0.000 1.049 341 V CA 1.979 64.232 62.300 -0.078 0.000 1.024 341 V CB -0.744 30.775 31.823 -0.506 0.000 0.648 341 V HN 0.466 nan 8.190 nan 0.000 0.447 342 A N -0.797 121.870 122.820 -0.255 0.000 1.933 342 A HA -0.294 4.026 4.320 0.000 0.000 0.218 342 A C 2.192 179.613 177.584 -0.273 0.000 1.175 342 A CA 2.009 53.751 52.037 -0.491 0.000 0.628 342 A CB -0.470 17.759 19.000 -1.285 0.000 0.814 342 A HN 0.641 nan 8.150 nan 0.000 0.444 343 Q N -1.223 118.442 119.800 -0.225 0.000 2.050 343 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 343 Q C 2.066 177.958 176.000 -0.180 0.000 0.980 343 Q CA 1.308 57.005 55.803 -0.177 0.000 0.840 343 Q CB -0.319 28.329 28.738 -0.150 0.000 0.898 343 Q HN 0.516 nan 8.270 nan 0.000 0.424 344 L N 0.522 121.634 121.223 -0.184 0.000 2.012 344 L HA -0.216 4.124 4.340 0.000 0.000 0.210 344 L C 2.224 178.949 176.870 -0.243 0.000 1.073 344 L CA 1.661 56.300 54.840 -0.335 0.000 0.748 344 L CB -0.864 41.040 42.059 -0.258 0.000 0.891 344 L HN 0.349 nan 8.230 nan 0.000 0.431 345 C N -0.578 118.663 119.300 -0.098 0.000 2.413 345 C HA -0.187 4.273 4.460 0.000 0.000 0.276 345 C C 2.552 177.551 174.990 0.016 0.000 1.248 345 C CA 1.130 60.147 59.018 -0.001 0.000 1.742 345 C CB -1.007 26.757 27.740 0.039 0.000 2.017 345 C HN 0.661 nan 8.230 nan 0.000 0.481 346 D N 0.340 120.720 120.400 -0.033 0.000 2.117 346 D HA -0.110 4.530 4.640 0.000 0.000 0.198 346 D C 2.192 178.503 176.300 0.018 0.000 0.982 346 D CA 1.199 55.191 54.000 -0.014 0.000 0.828 346 D CB -0.220 40.547 40.800 -0.054 0.000 0.967 346 D HN 0.397 nan 8.370 nan 0.000 0.464 347 E N -0.615 119.570 120.200 -0.025 0.000 2.110 347 E HA -0.143 4.208 4.350 0.000 0.000 0.193 347 E C 1.323 178.100 176.600 0.294 0.000 0.988 347 E CA 0.728 57.153 56.400 0.041 0.000 0.804 347 E CB -0.285 29.335 29.700 -0.133 0.000 0.745 347 E HN 0.558 nan 8.360 nan 0.000 0.458 348 W N -0.102 121.204 121.300 0.009 0.000 3.132 348 W HA 0.359 5.020 4.660 0.000 0.000 0.364 348 W C 1.141 177.662 176.519 0.004 0.000 1.129 348 W CA 0.306 57.656 57.345 0.009 0.000 1.815 348 W CB 0.145 29.610 29.460 0.009 0.000 1.099 348 W HN 0.217 nan 8.180 nan 0.000 0.605 349 G N 0.475 109.393 108.800 0.197 0.000 2.157 349 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 349 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 349 G C 0.295 175.250 174.900 0.093 0.000 0.979 349 G CA 0.137 45.307 45.100 0.118 0.000 0.650 349 G HN 0.157 nan 8.290 nan 0.000 0.529 350 L N -0.082 121.203 121.223 0.103 0.000 2.543 350 L HA 0.687 5.027 4.340 0.000 0.000 0.231 350 L C 0.625 177.518 176.870 0.039 0.000 1.194 350 L CA -0.311 54.564 54.840 0.058 0.000 0.823 350 L CB 0.921 43.016 42.059 0.059 0.000 1.374 350 L HN 0.095 nan 8.230 nan 0.000 0.507 351 T N -0.703 113.854 114.554 0.005 0.000 2.906 351 T HA 0.182 4.532 4.350 0.000 0.000 0.302 351 T C -1.051 173.647 174.700 -0.002 0.000 1.002 351 T CA -0.366 61.735 62.100 0.002 0.000 0.988 351 T CB 0.623 69.459 68.868 -0.054 0.000 0.972 351 T HN 0.429 nan 8.240 nan 0.000 0.447 352 W N 3.500 124.711 121.300 -0.149 0.000 2.218 352 W HA 0.568 5.228 4.660 0.000 0.000 0.326 352 W C 0.349 176.754 176.519 -0.190 0.000 1.276 352 W CA 0.414 57.647 57.345 -0.187 0.000 1.210 352 W CB 0.526 29.879 29.460 -0.178 0.000 1.143 352 W HN 0.806 nan 8.180 nan 0.000 0.563 353 G N 2.296 110.539 108.800 -0.928 0.000 2.949 353 G HA2 0.572 4.532 3.960 0.000 0.000 0.285 353 G HA3 0.572 4.532 3.960 0.000 0.000 0.285 353 G C -1.706 172.318 174.900 -1.461 0.000 1.395 353 G CA -0.806 43.694 45.100 -1.000 0.000 0.901 353 G HN 0.507 nan 8.290 nan 0.000 0.519 354 S N -1.442 113.696 115.700 -0.936 0.000 2.549 354 S HA 0.571 5.041 4.470 0.000 0.000 0.280 354 S C -1.231 173.173 174.600 -0.327 0.000 1.109 354 S CA -0.770 57.030 58.200 -0.668 0.000 0.905 354 S CB 1.338 64.174 63.200 -0.607 0.000 1.081 354 S HN 0.886 nan 8.310 nan 0.000 0.477 355 H N 1.730 120.673 119.070 -0.211 0.000 2.533 355 H HA 0.782 5.339 4.556 0.000 0.000 0.343 355 H C -0.677 174.726 175.328 0.125 0.000 1.160 355 H CA -0.204 55.837 56.048 -0.011 0.000 1.218 355 H CB 1.709 31.558 29.762 0.144 0.000 1.566 355 H HN 0.691 nan 8.280 nan 0.000 0.522 356 S N 4.002 119.385 115.700 -0.528 0.000 2.661 356 S HA 0.511 4.981 4.470 0.000 0.000 0.285 356 S C -1.081 173.491 174.600 -0.047 0.000 1.138 356 S CA -1.080 57.070 58.200 -0.084 0.000 0.855 356 S CB 2.298 65.612 63.200 0.190 0.000 1.136 356 S HN 0.778 nan 8.310 nan 0.000 0.484 357 N N 0.517 119.269 118.700 0.085 0.000 2.380 357 N HA 0.392 5.132 4.740 0.000 0.000 0.290 357 N C -1.436 173.771 175.510 -0.505 0.000 1.236 357 N CA -0.724 52.141 53.050 -0.309 0.000 0.780 357 N CB 1.103 39.529 38.487 -0.101 0.000 1.438 357 N HN 0.740 nan 8.380 nan 0.000 0.491 358 N N 0.635 118.727 118.700 -1.013 0.000 2.223 358 N HA -0.066 4.674 4.740 0.000 0.000 0.271 358 N C -0.591 174.569 175.510 -0.584 0.000 1.315 358 N CA 0.974 53.472 53.050 -0.921 0.000 0.835 358 N CB -0.079 37.571 38.487 -1.396 0.000 1.066 358 N HN 0.533 nan 8.380 nan 0.000 0.486 359 H N -0.355 118.577 119.070 -0.230 0.000 2.966 359 H HA 0.603 5.159 4.556 0.000 0.000 0.330 359 H C -1.237 174.257 175.328 0.277 0.000 1.292 359 H CA -1.031 55.106 56.048 0.148 0.000 1.127 359 H CB 0.473 30.355 29.762 0.200 0.000 1.863 359 H HN 0.221 nan 8.280 nan 0.000 0.543 360 F N 0.113 120.397 119.950 0.557 0.000 2.377 360 F HA 0.176 4.703 4.527 0.000 0.000 0.335 360 F C 1.381 177.274 175.800 0.155 0.000 1.099 360 F CA -0.355 57.916 58.000 0.453 0.000 1.072 360 F CB 0.678 39.871 39.000 0.321 0.000 1.417 360 F HN 0.791 nan 8.300 nan 0.000 0.495 361 D N -0.630 119.854 120.400 0.139 0.000 2.310 361 D HA -0.092 4.548 4.640 0.000 0.000 0.212 361 D C 1.809 178.081 176.300 -0.046 0.000 0.965 361 D CA 0.865 54.730 54.000 -0.224 0.000 0.879 361 D CB -1.012 39.709 40.800 -0.131 0.000 0.921 361 D HN 0.194 nan 8.370 nan 0.000 0.510 362 V N 0.747 120.706 119.914 0.075 0.000 2.307 362 V HA -0.217 3.903 4.120 0.000 0.000 0.245 362 V C 2.596 178.679 176.094 -0.018 0.000 1.045 362 V CA 1.853 64.173 62.300 0.033 0.000 1.024 362 V CB -0.679 31.170 31.823 0.044 0.000 0.651 362 V HN 0.207 nan 8.190 nan 0.000 0.449 363 S N -0.069 115.629 115.700 -0.004 0.000 2.423 363 S HA -0.135 4.335 4.470 0.000 0.000 0.231 363 S C 1.845 176.205 174.600 -0.401 0.000 1.014 363 S CA 1.308 59.374 58.200 -0.224 0.000 0.965 363 S CB -0.360 62.705 63.200 -0.224 0.000 0.785 363 S HN 0.426 nan 8.310 nan 0.000 0.495 364 L N 1.981 123.107 121.223 -0.161 0.000 2.042 364 L HA -0.054 4.286 4.340 0.000 0.000 0.210 364 L C 2.297 179.157 176.870 -0.017 0.000 1.076 364 L CA 1.947 56.756 54.840 -0.052 0.000 0.749 364 L CB -0.975 40.906 42.059 -0.296 0.000 0.893 364 L HN 0.252 nan 8.230 nan 0.000 0.432 365 A N -1.019 121.778 122.820 -0.038 0.000 1.930 365 A HA -0.182 4.138 4.320 0.000 0.000 0.217 365 A C 2.242 179.887 177.584 0.103 0.000 1.175 365 A CA 1.823 53.890 52.037 0.050 0.000 0.627 365 A CB -0.481 18.563 19.000 0.074 0.000 0.815 365 A HN 0.518 nan 8.150 nan 0.000 0.443 366 M N -1.626 117.952 119.600 -0.038 0.000 2.065 366 M HA -0.119 4.361 4.480 0.000 0.000 0.259 366 M C 1.987 178.264 176.300 -0.037 0.000 1.069 366 M CA 1.628 56.868 55.300 -0.099 0.000 1.110 366 M CB -0.586 31.839 32.600 -0.291 0.000 1.328 366 M HN 0.408 nan 8.290 nan 0.000 0.405 367 F N 0.635 120.569 119.950 -0.027 0.000 2.120 367 F HA -0.219 4.308 4.527 0.000 0.000 0.300 367 F C 2.746 178.566 175.800 0.033 0.000 1.095 367 F CA 1.631 59.629 58.000 -0.003 0.000 1.249 367 F CB -1.607 37.376 39.000 -0.028 0.000 0.995 367 F HN 0.155 nan 8.300 nan 0.000 0.480 368 T N -1.607 113.068 114.554 0.201 0.000 2.777 368 T HA -0.172 4.179 4.350 0.000 0.000 0.266 368 T C 1.864 176.541 174.700 -0.040 0.000 1.040 368 T CA 1.491 63.622 62.100 0.052 0.000 1.141 368 T CB -0.395 68.451 68.868 -0.037 0.000 0.868 368 T HN 0.322 nan 8.240 nan 0.000 0.444 369 H N 0.204 119.295 119.070 0.036 0.000 2.389 369 H HA 0.029 4.585 4.556 0.000 0.000 0.299 369 H C 2.477 177.799 175.328 -0.011 0.000 1.081 369 H CA 1.010 57.060 56.048 0.002 0.000 1.345 369 H CB -0.407 29.345 29.762 -0.016 0.000 1.393 369 H HN 0.178 nan 8.280 nan 0.000 0.520 370 V N 1.170 121.159 119.914 0.125 0.000 2.261 370 V HA -0.259 3.861 4.120 0.000 0.000 0.246 370 V C 2.837 178.886 176.094 -0.075 0.000 1.047 370 V CA 1.671 64.004 62.300 0.054 0.000 1.015 370 V CB -0.958 30.956 31.823 0.151 0.000 0.642 370 V HN 0.463 nan 8.190 nan 0.000 0.446 371 A N -0.155 122.700 122.820 0.058 0.000 1.933 371 A HA -0.121 4.200 4.320 0.000 0.000 0.218 371 A C 2.395 179.916 177.584 -0.104 0.000 1.175 371 A CA 1.991 54.022 52.037 -0.011 0.000 0.628 371 A CB -0.768 18.370 19.000 0.230 0.000 0.814 371 A HN 0.602 nan 8.150 nan 0.000 0.444 372 A N -0.473 122.310 122.820 -0.061 0.000 2.024 372 A HA 0.181 4.501 4.320 0.000 0.000 0.220 372 A C 2.211 179.738 177.584 -0.095 0.000 1.164 372 A CA 1.894 53.888 52.037 -0.071 0.000 0.643 372 A CB -0.617 18.335 19.000 -0.081 0.000 0.806 372 A HN 1.107 nan 8.150 nan 0.000 0.451 373 A N -1.169 121.572 122.820 -0.131 0.000 2.275 373 A HA 0.630 4.950 4.320 0.000 0.000 0.212 373 A C 1.155 178.582 177.584 -0.263 0.000 1.201 373 A CA 0.609 52.553 52.037 -0.155 0.000 0.843 373 A CB -0.493 18.435 19.000 -0.121 0.000 0.873 373 A HN 0.891 nan 8.150 nan 0.000 0.492 374 A N 1.586 124.173 122.820 -0.389 0.000 2.362 374 A HA 0.604 4.924 4.320 0.000 0.000 0.276 374 A C -2.709 174.696 177.584 -0.298 0.000 1.153 374 A CA -1.402 50.309 52.037 -0.543 0.000 0.813 374 A CB -0.032 18.346 19.000 -1.037 0.000 1.081 374 A HN 0.204 nan 8.150 nan 0.000 0.507 375 P HA 0.506 nan 4.420 nan 0.000 0.281 375 P C 0.946 178.190 177.300 -0.093 0.000 1.249 375 P CA 1.187 64.204 63.100 -0.138 0.000 0.810 375 P CB 1.188 32.812 31.700 -0.126 0.000 1.008 376 G N 3.014 111.782 108.800 -0.053 0.000 2.509 376 G HA2 -0.236 3.724 3.960 0.000 0.000 0.259 376 G HA3 -0.236 3.724 3.960 0.000 0.000 0.259 376 G C -0.708 174.191 174.900 -0.002 0.000 1.169 376 G CA -0.315 44.772 45.100 -0.022 0.000 0.953 376 G HN 0.661 nan 8.290 nan 0.000 0.563 377 N N 1.465 120.174 118.700 0.014 0.000 2.485 377 N HA 0.557 5.298 4.740 0.000 0.000 0.243 377 N C 0.449 175.990 175.510 0.051 0.000 0.987 377 N CA -0.064 53.004 53.050 0.031 0.000 0.940 377 N CB 1.096 39.601 38.487 0.031 0.000 1.122 377 N HN 0.773 nan 8.380 nan 0.000 0.509 378 I N -1.934 118.680 120.570 0.073 0.000 2.947 378 I HA 0.617 4.787 4.170 0.000 0.000 0.314 378 I C 0.198 176.353 176.117 0.063 0.000 1.028 378 I CA -0.715 60.661 61.300 0.128 0.000 1.077 378 I CB 1.888 40.050 38.000 0.271 0.000 1.274 378 I HN 0.162 nan 8.210 nan 0.000 0.485 379 T N 1.519 116.081 114.554 0.014 0.000 2.944 379 T HA 0.644 4.994 4.350 0.000 0.000 0.284 379 T C -0.010 174.650 174.700 -0.066 0.000 1.010 379 T CA -0.356 61.717 62.100 -0.045 0.000 1.025 379 T CB 1.139 69.928 68.868 -0.132 0.000 1.079 379 T HN 0.865 nan 8.240 nan 0.000 0.516 380 A N 3.199 125.972 122.820 -0.078 0.000 2.546 380 A HA 0.406 4.726 4.320 0.000 0.000 0.243 380 A C 0.560 178.036 177.584 -0.180 0.000 1.063 380 A CA -0.264 51.697 52.037 -0.127 0.000 0.757 380 A CB -0.768 18.142 19.000 -0.151 0.000 0.991 380 A HN 0.909 nan 8.150 nan 0.000 0.503 381 I N 0.242 120.696 120.570 -0.194 0.000 2.519 381 I HA 0.400 4.570 4.170 0.000 0.000 0.287 381 I C -0.640 175.297 176.117 -0.300 0.000 1.047 381 I CA -0.789 60.340 61.300 -0.285 0.000 1.381 381 I CB 0.728 38.558 38.000 -0.284 0.000 1.417 381 I HN 0.478 nan 8.210 nan 0.000 0.540 382 D N 3.859 124.049 120.400 -0.350 0.000 2.423 382 D HA 0.293 4.933 4.640 0.000 0.000 0.238 382 D C -0.048 176.103 176.300 -0.249 0.000 1.142 382 D CA 0.408 54.208 54.000 -0.333 0.000 0.884 382 D CB 1.070 41.667 40.800 -0.340 0.000 1.199 382 D HN 0.750 nan 8.370 nan 0.000 0.438 383 T N 0.146 114.690 114.554 -0.016 0.000 3.097 383 T HA 0.215 4.565 4.350 0.000 0.000 0.332 383 T C -0.331 174.599 174.700 0.384 0.000 1.269 383 T CA -0.595 61.641 62.100 0.227 0.000 1.076 383 T CB 0.580 69.591 68.868 0.239 0.000 1.209 383 T HN 0.343 nan 8.240 nan 0.000 0.474 384 H N 2.582 121.908 119.070 0.428 0.000 2.539 384 H HA 0.243 4.799 4.556 0.000 0.000 0.267 384 H C 1.509 176.972 175.328 0.225 0.000 0.982 384 H CA 0.343 56.566 56.048 0.291 0.000 1.146 384 H CB 0.198 29.985 29.762 0.042 0.000 1.382 384 H HN 0.622 nan 8.280 nan 0.000 0.577 385 W N 1.925 123.250 121.300 0.042 0.000 2.305 385 W HA -0.258 4.402 4.660 0.000 0.000 0.308 385 W C 1.426 177.930 176.519 -0.027 0.000 1.226 385 W CA 1.732 59.044 57.345 -0.054 0.000 1.253 385 W CB -0.061 29.451 29.460 0.087 0.000 1.146 385 W HN 0.358 nan 8.180 nan 0.000 0.507 386 I N -2.516 117.926 120.570 -0.213 0.000 2.700 386 I HA -0.213 3.957 4.170 0.000 0.000 0.261 386 I C 1.666 177.707 176.117 -0.125 0.000 1.219 386 I CA 1.395 62.429 61.300 -0.443 0.000 1.463 386 I CB -1.199 36.335 38.000 -0.776 0.000 1.092 386 I HN -0.078 nan 8.210 nan 0.000 0.452 387 W N 0.907 122.217 121.300 0.018 0.000 2.658 387 W HA 0.070 4.730 4.660 0.000 0.000 0.263 387 W C 2.249 178.683 176.519 -0.141 0.000 1.274 387 W CA 0.118 57.446 57.345 -0.027 0.000 1.343 387 W CB -0.091 29.303 29.460 -0.109 0.000 1.106 387 W HN 0.119 nan 8.180 nan 0.000 0.615 388 Q N -0.290 119.444 119.800 -0.110 0.000 2.350 388 Q HA 0.055 4.395 4.340 0.000 0.000 0.225 388 Q C 0.881 176.570 176.000 -0.519 0.000 0.878 388 Q CA 0.275 55.946 55.803 -0.220 0.000 0.935 388 Q CB 0.062 28.706 28.738 -0.157 0.000 1.099 388 Q HN -0.043 nan 8.270 nan 0.000 0.527 389 E N 0.296 119.946 120.200 -0.917 0.000 2.415 389 E HA 0.129 4.480 4.350 0.000 0.000 0.262 389 E C 0.295 176.762 176.600 -0.222 0.000 1.038 389 E CA 0.849 56.698 56.400 -0.920 0.000 0.921 389 E CB 0.526 29.643 29.700 -0.971 0.000 0.950 389 E HN 0.283 nan 8.360 nan 0.000 0.438 390 A N 3.388 126.174 122.820 -0.056 0.000 3.413 390 A HA -0.287 4.033 4.320 0.000 0.000 0.268 390 A C 1.313 178.933 177.584 0.060 0.000 1.128 390 A CA 2.114 54.183 52.037 0.053 0.000 1.062 390 A CB -1.673 17.367 19.000 0.067 0.000 1.121 390 A HN 0.726 nan 8.150 nan 0.000 0.895 391 Q N -1.408 118.414 119.800 0.037 0.000 2.534 391 Q HA 0.122 4.462 4.340 0.000 0.000 0.252 391 Q C 0.035 176.113 176.000 0.131 0.000 0.850 391 Q CA 0.326 56.175 55.803 0.078 0.000 0.974 391 Q CB 0.511 29.295 28.738 0.077 0.000 1.205 391 Q HN 0.679 nan 8.270 nan 0.000 0.593 392 E N 1.085 121.374 120.200 0.150 0.000 2.212 392 E HA 0.484 4.834 4.350 0.000 0.000 0.270 392 E C -1.020 175.856 176.600 0.460 0.000 0.956 392 E CA -0.468 56.124 56.400 0.319 0.000 0.825 392 E CB 2.253 32.134 29.700 0.302 0.000 1.167 392 E HN 0.168 nan 8.360 nan 0.000 0.400 393 R N 2.093 122.889 120.500 0.494 0.000 2.868 393 R HA 0.178 4.518 4.340 0.000 0.000 0.262 393 R C -0.620 175.865 176.300 0.309 0.000 1.163 393 R CA -0.077 56.280 56.100 0.429 0.000 1.105 393 R CB 0.207 30.692 30.300 0.309 0.000 1.270 393 R HN 0.530 nan 8.270 nan 0.000 0.437 394 L N 1.793 123.170 121.223 0.256 0.000 2.672 394 L HA 0.235 4.575 4.340 0.000 0.000 0.236 394 L C 0.909 177.827 176.870 0.079 0.000 1.092 394 L CA 0.163 55.063 54.840 0.099 0.000 0.887 394 L CB 1.005 43.048 42.059 -0.027 0.000 1.168 394 L HN 0.690 nan 8.230 nan 0.000 0.502 395 T N -3.449 111.173 114.554 0.112 0.000 2.936 395 T HA 0.333 4.683 4.350 0.000 0.000 0.282 395 T C 1.018 175.775 174.700 0.094 0.000 1.003 395 T CA -0.662 61.488 62.100 0.083 0.000 1.005 395 T CB 1.958 70.871 68.868 0.075 0.000 1.097 395 T HN -0.015 nan 8.240 nan 0.000 0.532 396 R N -0.073 120.471 120.500 0.073 0.000 2.090 396 R HA 0.136 4.476 4.340 0.000 0.000 0.228 396 R C 0.796 177.147 176.300 0.086 0.000 1.110 396 R CA 0.961 57.105 56.100 0.073 0.000 0.973 396 R CB 0.077 30.409 30.300 0.054 0.000 0.869 396 R HN 0.720 nan 8.270 nan 0.000 0.440 397 E N 0.853 121.105 120.200 0.086 0.000 2.621 397 E HA 0.249 4.599 4.350 0.000 0.000 0.263 397 E C -2.571 174.091 176.600 0.103 0.000 1.033 397 E CA -2.084 54.373 56.400 0.094 0.000 0.778 397 E CB 1.488 31.232 29.700 0.074 0.000 1.426 397 E HN -0.072 nan 8.360 nan 0.000 0.394 398 P HA 0.033 nan 4.420 nan 0.000 0.269 398 P C -0.584 176.784 177.300 0.115 0.000 1.215 398 P CA -0.555 62.627 63.100 0.136 0.000 0.780 398 P CB 0.505 32.365 31.700 0.266 0.000 0.898 399 L N 2.693 123.947 121.223 0.052 0.000 2.467 399 L HA 0.159 4.499 4.340 0.000 0.000 0.270 399 L C 1.108 178.048 176.870 0.117 0.000 1.205 399 L CA 0.669 55.540 54.840 0.052 0.000 0.828 399 L CB -0.376 41.683 42.059 -0.001 0.000 1.101 399 L HN 0.368 nan 8.230 nan 0.000 0.479 400 R N 3.088 123.665 120.500 0.128 0.000 2.711 400 R HA 0.602 4.942 4.340 0.000 0.000 0.284 400 R C -0.903 175.485 176.300 0.147 0.000 0.968 400 R CA -0.863 55.352 56.100 0.191 0.000 0.924 400 R CB 1.545 31.941 30.300 0.160 0.000 1.162 400 R HN 0.441 nan 8.270 nan 0.000 0.465 401 I N 2.892 123.574 120.570 0.188 0.000 2.322 401 I HA 0.157 4.327 4.170 0.000 0.000 0.292 401 I C -0.135 176.001 176.117 0.033 0.000 1.060 401 I CA 0.016 61.355 61.300 0.064 0.000 1.309 401 I CB 0.675 38.641 38.000 -0.058 0.000 1.415 401 I HN 0.375 nan 8.210 nan 0.000 0.492 402 Q N 4.004 123.797 119.800 -0.011 0.000 2.305 402 Q HA 0.409 4.749 4.340 0.000 0.000 0.271 402 Q C 0.523 176.499 176.000 -0.040 0.000 1.046 402 Q CA -0.685 55.097 55.803 -0.036 0.000 0.798 402 Q CB 2.354 31.088 28.738 -0.006 0.000 1.286 402 Q HN 0.917 nan 8.270 nan 0.000 0.435 403 G N 1.235 109.990 108.800 -0.074 0.000 2.258 403 G HA2 -0.268 3.692 3.960 0.000 0.000 0.274 403 G HA3 -0.268 3.692 3.960 0.000 0.000 0.274 403 G C 0.751 175.663 174.900 0.019 0.000 1.021 403 G CA 0.766 45.848 45.100 -0.031 0.000 0.798 403 G HN 1.395 nan 8.290 nan 0.000 0.507 404 G N -2.010 106.681 108.800 -0.182 0.000 2.203 404 G HA2 -0.165 3.795 3.960 0.000 0.000 0.263 404 G HA3 -0.165 3.795 3.960 0.000 0.000 0.263 404 G C 0.135 174.920 174.900 -0.191 0.000 1.012 404 G CA 1.412 46.353 45.100 -0.264 0.000 0.749 404 G HN 1.529 nan 8.290 nan 0.000 0.512 405 H N -2.371 116.640 119.070 -0.098 0.000 2.928 405 H HA 0.660 5.216 4.556 0.000 0.000 0.371 405 H C -0.517 174.792 175.328 -0.031 0.000 1.186 405 H CA -0.660 55.362 56.048 -0.043 0.000 1.134 405 H CB 2.199 31.939 29.762 -0.036 0.000 1.824 405 H HN 0.189 nan 8.280 nan 0.000 0.554 406 V N 1.527 121.507 119.914 0.110 0.000 2.384 406 V HA 0.526 4.646 4.120 0.000 0.000 0.287 406 V C 0.071 176.194 176.094 0.048 0.000 1.020 406 V CA -0.944 61.395 62.300 0.064 0.000 0.850 406 V CB 1.182 33.029 31.823 0.039 0.000 0.987 406 V HN 0.981 nan 8.190 nan 0.000 0.436 407 A N 5.103 127.940 122.820 0.028 0.000 2.524 407 A HA 0.434 4.754 4.320 0.000 0.000 0.250 407 A C 0.142 177.705 177.584 -0.035 0.000 1.078 407 A CA -0.104 51.932 52.037 -0.002 0.000 0.761 407 A CB 0.084 19.082 19.000 -0.004 0.000 1.012 407 A HN 0.773 nan 8.150 nan 0.000 0.500 408 V N 6.050 125.928 119.914 -0.060 0.000 2.485 408 V HA 0.125 4.245 4.120 0.000 0.000 0.287 408 V C -1.820 174.222 176.094 -0.088 0.000 1.022 408 V CA -0.845 61.377 62.300 -0.130 0.000 1.067 408 V CB 0.184 31.927 31.823 -0.134 0.000 0.967 408 V HN 0.798 nan 8.190 nan 0.000 0.479 409 P HA 0.159 nan 4.420 nan 0.000 0.269 409 P C 0.487 177.805 177.300 0.030 0.000 1.209 409 P CA -0.108 62.991 63.100 -0.002 0.000 0.776 409 P CB 0.676 32.406 31.700 0.050 0.000 0.876 410 E N 0.942 121.160 120.200 0.031 0.000 2.452 410 E HA 0.043 4.393 4.350 0.000 0.000 0.197 410 E C 0.231 176.855 176.600 0.039 0.000 1.022 410 E CA -0.030 56.389 56.400 0.031 0.000 0.890 410 E CB 0.184 29.892 29.700 0.013 0.000 0.918 410 E HN 0.422 nan 8.360 nan 0.000 0.496 411 R N 2.051 122.578 120.500 0.045 0.000 2.784 411 R HA 0.084 4.424 4.340 0.000 0.000 0.266 411 R C -2.311 174.016 176.300 0.045 0.000 1.044 411 R CA -1.134 54.990 56.100 0.040 0.000 1.151 411 R CB -0.360 29.964 30.300 0.041 0.000 1.037 411 R HN -0.075 nan 8.270 nan 0.000 0.478 412 P HA 0.108 nan 4.420 nan 0.000 0.274 412 P C 0.213 177.507 177.300 -0.010 0.000 1.246 412 P CA 0.232 63.335 63.100 0.006 0.000 0.795 412 P CB 0.804 32.504 31.700 -0.001 0.000 1.006 413 G N 0.141 108.911 108.800 -0.050 0.000 2.552 413 G HA2 -0.298 3.662 3.960 0.000 0.000 0.265 413 G HA3 -0.298 3.662 3.960 0.000 0.000 0.265 413 G C 0.746 175.522 174.900 -0.207 0.000 1.234 413 G CA 0.066 45.106 45.100 -0.100 0.000 0.944 413 G HN 0.483 nan 8.290 nan 0.000 0.568 414 L N 1.876 122.992 121.223 -0.178 0.000 2.362 414 L HA 0.252 4.592 4.340 0.000 0.000 0.219 414 L C 2.361 179.281 176.870 0.083 0.000 1.134 414 L CA 1.326 56.064 54.840 -0.169 0.000 0.807 414 L CB -0.699 41.317 42.059 -0.073 0.000 0.927 414 L HN 2.169 nan 8.230 nan 0.000 0.447 415 G N 1.406 110.239 108.800 0.055 0.000 2.212 415 G HA2 -0.265 3.695 3.960 0.000 0.000 0.255 415 G HA3 -0.265 3.695 3.960 0.000 0.000 0.255 415 G C 0.022 174.963 174.900 0.068 0.000 1.062 415 G CA 0.520 45.674 45.100 0.089 0.000 0.815 415 G HN 0.483 nan 8.290 nan 0.000 0.497 416 I N -4.366 116.231 120.570 0.044 0.000 3.095 416 I HA 0.920 5.090 4.170 0.000 0.000 0.310 416 I C -0.914 175.219 176.117 0.027 0.000 1.196 416 I CA -1.511 59.812 61.300 0.039 0.000 0.985 416 I CB 2.542 40.563 38.000 0.036 0.000 1.250 416 I HN 0.022 nan 8.210 nan 0.000 0.446 417 E N 3.023 123.241 120.200 0.030 0.000 2.255 417 E HA 0.370 4.720 4.350 0.000 0.000 0.256 417 E C -1.265 175.349 176.600 0.024 0.000 0.887 417 E CA -0.913 55.501 56.400 0.023 0.000 0.782 417 E CB 2.232 31.948 29.700 0.027 0.000 1.214 417 E HN 0.630 nan 8.360 nan 0.000 0.417 418 I N 3.216 123.794 120.570 0.012 0.000 2.872 418 I HA -0.056 4.114 4.170 0.000 0.000 0.291 418 I C -0.177 175.949 176.117 0.015 0.000 1.216 418 I CA 0.683 61.988 61.300 0.009 0.000 1.424 418 I CB 0.626 38.620 38.000 -0.010 0.000 1.351 418 I HN 0.440 nan 8.210 nan 0.000 0.592 419 D N 7.351 127.763 120.400 0.020 0.000 2.464 419 D HA 0.141 4.781 4.640 0.000 0.000 0.243 419 D C 0.599 176.907 176.300 0.013 0.000 1.104 419 D CA -0.382 53.634 54.000 0.026 0.000 0.883 419 D CB 0.866 41.695 40.800 0.048 0.000 1.050 419 D HN 0.422 nan 8.370 nan 0.000 0.524 420 M N 1.662 121.264 119.600 0.004 0.000 2.319 420 M HA -0.076 4.404 4.480 0.000 0.000 0.265 420 M C 0.949 177.250 176.300 0.002 0.000 1.068 420 M CA 0.852 56.147 55.300 -0.008 0.000 1.118 420 M CB -0.287 32.306 32.600 -0.013 0.000 1.395 420 M HN 0.366 nan 8.290 nan 0.000 0.435 421 D N -0.118 120.291 120.400 0.015 0.000 2.144 421 D HA -0.108 4.532 4.640 0.000 0.000 0.200 421 D C 2.140 178.460 176.300 0.032 0.000 0.978 421 D CA 0.832 54.846 54.000 0.023 0.000 0.833 421 D CB -0.052 40.764 40.800 0.027 0.000 0.961 421 D HN 0.198 nan 8.370 nan 0.000 0.470 422 R N 0.613 121.135 120.500 0.037 0.000 2.090 422 R HA -0.014 4.326 4.340 0.000 0.000 0.228 422 R C 2.432 178.746 176.300 0.022 0.000 1.110 422 R CA 0.254 56.385 56.100 0.051 0.000 0.973 422 R CB -0.926 29.419 30.300 0.075 0.000 0.869 422 R HN 0.156 nan 8.270 nan 0.000 0.440 423 V N 1.239 121.147 119.914 -0.010 0.000 2.295 423 V HA -0.241 3.879 4.120 0.000 0.000 0.246 423 V C 2.426 178.514 176.094 -0.011 0.000 1.049 423 V CA 1.527 63.794 62.300 -0.054 0.000 1.024 423 V CB -0.399 31.381 31.823 -0.073 0.000 0.648 423 V HN 0.160 nan 8.190 nan 0.000 0.447 424 M N -0.183 119.426 119.600 0.015 0.000 2.229 424 M HA -0.023 4.457 4.480 0.000 0.000 0.264 424 M C 2.348 178.696 176.300 0.080 0.000 1.063 424 M CA 1.792 57.128 55.300 0.060 0.000 1.114 424 M CB -1.566 31.060 32.600 0.043 0.000 1.387 424 M HN 0.404 nan 8.290 nan 0.000 0.420 425 A N 0.142 122.995 122.820 0.056 0.000 1.902 425 A HA 0.007 4.327 4.320 0.000 0.000 0.217 425 A C 2.394 180.015 177.584 0.062 0.000 1.181 425 A CA 2.068 54.139 52.037 0.057 0.000 0.623 425 A CB -0.807 18.229 19.000 0.060 0.000 0.818 425 A HN 0.462 nan 8.150 nan 0.000 0.443 426 A N -1.390 121.466 122.820 0.061 0.000 1.970 426 A HA -0.038 4.282 4.320 0.000 0.000 0.216 426 A C 1.955 179.584 177.584 0.074 0.000 1.170 426 A CA 1.784 53.858 52.037 0.062 0.000 0.645 426 A CB -0.747 18.254 19.000 0.002 0.000 0.816 426 A HN 0.740 nan 8.150 nan 0.000 0.447 427 H N 0.336 119.395 119.070 -0.018 0.000 2.353 427 H HA 0.042 4.598 4.556 0.000 0.000 0.300 427 H C 2.088 177.468 175.328 0.086 0.000 1.090 427 H CA 1.757 57.816 56.048 0.019 0.000 1.327 427 H CB -0.224 29.522 29.762 -0.026 0.000 1.383 427 H HN 0.364 nan 8.280 nan 0.000 0.508 428 A N 0.510 123.307 122.820 -0.039 0.000 1.933 428 A HA -0.106 4.214 4.320 0.000 0.000 0.218 428 A C 2.368 179.883 177.584 -0.115 0.000 1.175 428 A CA 1.508 53.484 52.037 -0.102 0.000 0.628 428 A CB -0.892 18.094 19.000 -0.024 0.000 0.814 428 A HN 0.476 nan 8.150 nan 0.000 0.444 429 L N -1.342 119.847 121.223 -0.057 0.000 2.083 429 L HA -0.146 4.194 4.340 0.000 0.000 0.209 429 L C 2.280 179.055 176.870 -0.159 0.000 1.083 429 L CA 2.388 57.175 54.840 -0.088 0.000 0.752 429 L CB -0.999 41.063 42.059 0.005 0.000 0.899 429 L HN 0.562 nan 8.230 nan 0.000 0.433 430 Y N 0.265 120.442 120.300 -0.206 0.000 2.224 430 Y HA -0.210 4.340 4.550 0.000 0.000 0.289 430 Y C 2.187 177.938 175.900 -0.250 0.000 1.146 430 Y CA 1.763 59.737 58.100 -0.211 0.000 1.182 430 Y CB -0.164 38.210 38.460 -0.144 0.000 0.983 430 Y HN 0.088 nan 8.280 nan 0.000 0.524 431 K N -0.050 120.116 120.400 -0.390 0.000 2.280 431 K HA -0.109 4.211 4.320 0.000 0.000 0.202 431 K C 2.061 178.438 176.600 -0.372 0.000 1.047 431 K CA 1.564 57.597 56.287 -0.422 0.000 0.942 431 K CB -0.835 31.491 32.500 -0.289 0.000 0.739 431 K HN 0.636 nan 8.250 nan 0.000 0.457 432 T N -1.179 113.171 114.554 -0.341 0.000 3.023 432 T HA 0.038 4.388 4.350 0.000 0.000 0.266 432 T C 2.093 176.577 174.700 -0.360 0.000 1.093 432 T CA 0.357 62.274 62.100 -0.305 0.000 1.129 432 T CB -0.175 68.524 68.868 -0.283 0.000 0.899 432 T HN 0.029 nan 8.240 nan 0.000 0.491 433 L N 0.812 121.757 121.223 -0.463 0.000 2.022 433 L HA 0.330 4.670 4.340 0.000 0.000 0.204 433 L C 2.478 179.138 176.870 -0.350 0.000 1.076 433 L CA 1.130 55.713 54.840 -0.427 0.000 0.749 433 L CB -1.449 40.347 42.059 -0.438 0.000 0.903 433 L HN 0.617 nan 8.230 nan 0.000 0.439 434 G N -0.208 108.311 108.800 -0.468 0.000 2.972 434 G HA2 -0.215 3.745 3.960 0.000 0.000 0.265 434 G HA3 -0.215 3.745 3.960 0.000 0.000 0.265 434 G C -2.213 172.553 174.900 -0.224 0.000 1.506 434 G CA -0.107 44.788 45.100 -0.343 0.000 1.016 434 G HN 0.351 nan 8.290 nan 0.000 0.563 435 P HA 0.657 nan 4.420 nan 0.000 0.304 435 P C -0.050 177.226 177.300 -0.040 0.000 1.360 435 P CA 0.824 63.885 63.100 -0.065 0.000 0.869 435 P CB 1.215 32.883 31.700 -0.052 0.000 0.988 436 G N 1.161 109.955 108.800 -0.011 0.000 2.764 436 G HA2 0.427 4.387 3.960 0.000 0.000 0.678 436 G HA3 0.427 4.387 3.960 0.000 0.000 0.678 436 G C -0.715 174.198 174.900 0.022 0.000 1.341 436 G CA -0.388 44.715 45.100 0.004 0.000 0.836 436 G HN 0.592 nan 8.290 nan 0.000 0.632 437 A N 1.931 124.766 122.820 0.025 0.000 2.249 437 A HA 0.856 5.176 4.320 0.000 0.000 0.281 437 A C 1.127 178.727 177.584 0.027 0.000 1.127 437 A CA 0.343 52.399 52.037 0.033 0.000 0.833 437 A CB 0.391 19.405 19.000 0.024 0.000 1.140 437 A HN 1.506 nan 8.150 nan 0.000 0.502 438 R N -0.134 120.380 120.500 0.025 0.000 2.583 438 R HA 0.074 4.414 4.340 0.000 0.000 0.274 438 R C -1.434 174.866 176.300 0.000 0.000 0.998 438 R CA 0.906 57.010 56.100 0.007 0.000 1.081 438 R CB 0.059 30.348 30.300 -0.019 0.000 0.940 438 R HN 0.682 nan 8.270 nan 0.000 0.413 439 D N 2.601 123.005 120.400 0.008 0.000 2.365 439 D HA 0.145 4.785 4.640 0.000 0.000 0.235 439 D C -0.876 175.445 176.300 0.035 0.000 1.368 439 D CA -0.541 53.474 54.000 0.024 0.000 1.001 439 D CB 1.200 42.023 40.800 0.039 0.000 1.364 439 D HN 0.474 nan 8.370 nan 0.000 0.577 440 D N 1.979 122.398 120.400 0.031 0.000 2.363 440 D HA 0.090 4.730 4.640 0.000 0.000 0.220 440 D C 1.871 178.169 176.300 -0.003 0.000 0.994 440 D CA 0.568 54.583 54.000 0.024 0.000 0.890 440 D CB 0.291 41.113 40.800 0.037 0.000 0.906 440 D HN 0.470 nan 8.370 nan 0.000 0.530 441 A N 0.622 123.503 122.820 0.103 0.000 2.066 441 A HA -0.090 4.230 4.320 0.000 0.000 0.218 441 A C 1.996 179.653 177.584 0.122 0.000 1.157 441 A CA 0.675 52.832 52.037 0.199 0.000 0.670 441 A CB -0.356 18.884 19.000 0.400 0.000 0.804 441 A HN 0.137 nan 8.150 nan 0.000 0.453 442 M N 0.193 119.853 119.600 0.099 0.000 2.077 442 M HA -0.083 4.398 4.480 0.000 0.000 0.261 442 M C 2.213 178.609 176.300 0.160 0.000 1.070 442 M CA 2.103 57.470 55.300 0.111 0.000 1.125 442 M CB -0.897 31.768 32.600 0.108 0.000 1.339 442 M HN 0.389 nan 8.290 nan 0.000 0.409 443 A N -0.118 122.804 122.820 0.169 0.000 2.067 443 A HA -0.164 4.156 4.320 0.000 0.000 0.219 443 A C 1.984 179.676 177.584 0.180 0.000 1.158 443 A CA 1.483 53.678 52.037 0.263 0.000 0.661 443 A CB -0.689 18.439 19.000 0.215 0.000 0.801 443 A HN 0.598 nan 8.150 nan 0.000 0.452 444 M N -0.442 119.138 119.600 -0.033 0.000 2.394 444 M HA -0.070 4.410 4.480 0.000 0.000 0.264 444 M C 1.781 178.030 176.300 -0.086 0.000 1.073 444 M CA 1.141 56.299 55.300 -0.236 0.000 1.111 444 M CB -0.389 31.734 32.600 -0.795 0.000 1.401 444 M HN 0.363 nan 8.290 nan 0.000 0.448 445 Q N -0.953 118.854 119.800 0.011 0.000 2.234 445 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 445 Q C 1.786 177.740 176.000 -0.077 0.000 0.980 445 Q CA 1.724 57.515 55.803 -0.020 0.000 0.869 445 Q CB -0.812 27.856 28.738 -0.117 0.000 0.912 445 Q HN 0.638 nan 8.270 nan 0.000 0.436 446 Y N -0.565 119.741 120.300 0.011 0.000 2.439 446 Y HA -0.112 4.438 4.550 0.000 0.000 0.292 446 Y C 1.795 177.691 175.900 -0.007 0.000 1.130 446 Y CA 0.425 58.531 58.100 0.010 0.000 1.254 446 Y CB 0.234 38.704 38.460 0.017 0.000 1.000 446 Y HN 0.042 nan 8.280 nan 0.000 0.554 447 L N -1.946 119.338 121.223 0.102 0.000 2.425 447 L HA 0.173 4.513 4.340 0.000 0.000 0.215 447 L C 0.143 177.037 176.870 0.041 0.000 1.065 447 L CA 0.389 55.252 54.840 0.039 0.000 0.842 447 L CB 0.149 42.193 42.059 -0.024 0.000 1.033 447 L HN -0.220 nan 8.230 nan 0.000 0.474 448 V N 1.118 121.067 119.914 0.057 0.000 2.516 448 V HA 0.323 4.443 4.120 0.000 0.000 0.271 448 V C -2.416 173.773 176.094 0.158 0.000 0.992 448 V CA -1.473 60.906 62.300 0.132 0.000 0.857 448 V CB 1.364 33.342 31.823 0.258 0.000 1.047 448 V HN -0.005 nan 8.190 nan 0.000 0.455 449 P HA 0.217 nan 4.420 nan 0.000 0.266 449 P C 1.131 178.486 177.300 0.092 0.000 1.195 449 P CA 1.360 64.497 63.100 0.061 0.000 0.768 449 P CB 0.743 32.457 31.700 0.024 0.000 0.838 450 G N 1.193 110.045 108.800 0.086 0.000 2.168 450 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 450 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 450 G C 0.004 174.977 174.900 0.123 0.000 0.977 450 G CA -0.275 44.873 45.100 0.080 0.000 0.659 450 G HN 0.561 nan 8.290 nan 0.000 0.533 451 W N 1.248 122.554 121.300 0.009 0.000 2.391 451 W HA 0.433 5.094 4.660 0.000 0.000 0.339 451 W C 0.345 176.890 176.519 0.043 0.000 1.252 451 W CA 1.481 58.843 57.345 0.028 0.000 1.304 451 W CB 0.505 29.988 29.460 0.039 0.000 1.179 451 W HN 0.111 nan 8.180 nan 0.000 0.567 452 T N 6.663 120.762 114.554 -0.758 0.000 2.886 452 T HA 0.128 4.478 4.350 0.000 0.000 0.292 452 T C -1.310 172.670 174.700 -1.201 0.000 1.012 452 T CA -0.515 61.181 62.100 -0.672 0.000 0.982 452 T CB 0.555 69.236 68.868 -0.312 0.000 1.018 452 T HN 0.203 nan 8.240 nan 0.000 0.451 453 Y N 3.245 123.018 120.300 -0.878 0.000 2.620 453 Y HA 0.362 4.912 4.550 0.000 0.000 0.330 453 Y C -0.014 175.687 175.900 -0.332 0.000 1.186 453 Y CA -0.076 57.685 58.100 -0.566 0.000 1.467 453 Y CB 0.436 38.838 38.460 -0.096 0.000 1.262 453 Y HN 0.457 nan 8.280 nan 0.000 0.550 454 D N 8.032 127.908 120.400 -0.874 0.000 2.602 454 D HA 0.290 4.930 4.640 0.000 0.000 0.245 454 D C -2.391 173.469 176.300 -0.733 0.000 1.325 454 D CA -2.228 51.348 54.000 -0.706 0.000 0.952 454 D CB 2.157 42.729 40.800 -0.379 0.000 1.317 454 D HN 0.282 nan 8.370 nan 0.000 0.577 455 P HA -0.016 nan 4.420 nan 0.000 0.226 455 P C 0.415 177.628 177.300 -0.146 0.000 1.153 455 P CA 0.756 63.633 63.100 -0.371 0.000 0.777 455 P CB 0.366 31.966 31.700 -0.166 0.000 0.794 456 K N -0.725 119.595 120.400 -0.134 0.000 2.537 456 K HA 0.262 4.582 4.320 0.000 0.000 0.206 456 K C 0.200 176.800 176.600 -0.001 0.000 1.041 456 K CA -0.114 56.153 56.287 -0.033 0.000 1.090 456 K CB 1.189 33.678 32.500 -0.018 0.000 0.833 456 K HN 0.115 nan 8.250 nan 0.000 0.493 457 R N 1.474 121.959 120.500 -0.025 0.000 2.510 457 R HA 0.264 4.604 4.340 0.000 0.000 0.287 457 R C -2.919 173.421 176.300 0.067 0.000 1.084 457 R CA -1.649 54.463 56.100 0.020 0.000 0.934 457 R CB 1.850 32.130 30.300 -0.035 0.000 1.201 457 R HN -0.154 nan 8.270 nan 0.000 0.431 458 P HA -0.088 nan 4.420 nan 0.000 0.263 458 P C 0.524 177.935 177.300 0.185 0.000 1.175 458 P CA 0.368 63.562 63.100 0.156 0.000 0.761 458 P CB 0.885 32.683 31.700 0.163 0.000 0.794 459 S N 3.435 119.286 115.700 0.252 0.000 2.383 459 S HA -0.125 4.345 4.470 0.000 0.000 0.229 459 S C 0.884 175.736 174.600 0.420 0.000 1.030 459 S CA 1.017 59.488 58.200 0.451 0.000 1.002 459 S CB -0.770 62.634 63.200 0.341 0.000 0.829 459 S HN 0.276 nan 8.310 nan 0.000 0.467 460 L N 0.000 121.333 121.223 0.183 0.000 2.949 460 L HA 0.000 4.340 4.340 0.000 0.000 0.249 460 L CA 0.000 54.913 54.840 0.121 0.000 0.813 460 L CB 0.000 42.063 42.059 0.006 0.000 0.961 460 L HN 0.000 nan 8.230 nan 0.000 0.502