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 2vdh_1_B DATA FIRST_RESID 8 DATA SEQUENCE KAGAGFKAGV KDYRLTYYTP DYVVRDTDIL AAFRMTPQPG VPPEECGAAV DATA SEQUENCE AAESSTGTWT TVWTDGLTSL DRYKGRCYDI EPVPGEDNQY IAYVAYXIDL DATA SEQUENCE FEEGSVTNMF TSIVGNVFGF KALRALRLED LRIPPAYVKT FVGXPHGIQV DATA SEQUENCE ERDKLNKYGR GLLGSTIKPK LGLSAKNYGR AVYECLRGGL DFTXDDENVN DATA SEQUENCE SQPFMRWRDR FLFVAEAIYK AQAETGEVKG HYLNATAGTC EEMMKRAVXA DATA SEQUENCE KELGVPIIMH DYLTGGFTAN TSLAIYCRDN GLLLHIHRAM HAVIDRQRNH DATA SEQUENCE GIHFRVLAKA LRMSGGDHLH SGTVVGKLEG EREVTLGFVD LMRDDYVEKD DATA SEQUENCE RSRGIYFTQD WXSMPGVMPV ASGGIHVWHM PALVEIFGDD ACLQFGGGTL DATA SEQUENCE GHPWGNAPGA AANRVALEAC TQARNEGRDL AREGGDVIRS AcKWSPELAA DATA SEQUENCE AcEVWKEIKF EFDTIDKL 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.601 176.600 0.001 0.000 0.988 8 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 8 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 9 A N 0.335 123.156 122.820 0.002 0.000 2.532 9 A HA 0.648 4.969 4.320 0.003 0.000 0.296 9 A C -0.479 177.109 177.584 0.006 0.000 1.058 9 A CA -0.119 51.921 52.037 0.004 0.000 0.729 9 A CB 1.330 20.332 19.000 0.003 0.000 1.285 9 A HN 0.673 nan 8.150 nan 0.000 0.396 10 G N 0.440 109.246 108.800 0.010 0.000 2.508 10 G HA2 0.656 4.618 3.960 0.003 0.000 0.278 10 G HA3 0.656 4.618 3.960 0.003 0.000 0.278 10 G C 0.563 175.472 174.900 0.016 0.000 1.389 10 G CA 0.057 45.164 45.100 0.012 0.000 1.050 10 G HN 2.002 nan 8.290 nan 0.000 0.522 11 A N -0.890 121.941 122.820 0.019 0.000 2.454 11 A HA 0.624 4.945 4.320 0.003 0.000 0.260 11 A C 0.728 178.340 177.584 0.047 0.000 1.106 11 A CA 0.548 52.600 52.037 0.025 0.000 0.780 11 A CB -0.041 18.972 19.000 0.021 0.000 1.044 11 A HN 1.340 nan 8.150 nan 0.000 0.498 12 G N 0.359 109.194 108.800 0.058 0.000 3.211 12 G HA2 0.531 4.493 3.960 0.003 0.000 0.262 12 G HA3 0.531 4.493 3.960 0.003 0.000 0.262 12 G C -0.926 174.070 174.900 0.160 0.000 1.352 12 G CA -0.655 44.507 45.100 0.102 0.000 1.004 12 G HN 0.715 nan 8.290 nan 0.000 0.559 13 F N 1.442 121.413 119.950 0.036 0.000 2.424 13 F HA 0.573 5.101 4.527 0.003 0.000 0.356 13 F C 0.283 176.098 175.800 0.025 0.000 1.110 13 F CA -0.953 57.078 58.000 0.051 0.000 1.161 13 F CB 1.009 40.066 39.000 0.096 0.000 1.115 13 F HN 0.127 nan 8.300 nan 0.000 0.507 14 K N 6.350 126.461 120.400 -0.482 0.000 2.507 14 K HA 0.597 4.918 4.320 0.003 0.000 0.253 14 K C -0.738 175.430 176.600 -0.720 0.000 0.969 14 K CA -0.610 55.328 56.287 -0.581 0.000 0.908 14 K CB 1.127 33.484 32.500 -0.238 0.000 1.127 14 K HN 0.814 nan 8.250 nan 0.000 0.437 15 A N 2.451 124.696 122.820 -0.958 0.000 2.483 15 A HA 0.573 4.894 4.320 0.003 0.000 0.238 15 A C 0.492 177.946 177.584 -0.217 0.000 1.070 15 A CA 0.944 52.690 52.037 -0.486 0.000 0.770 15 A CB 0.060 18.891 19.000 -0.283 0.000 1.008 15 A HN 0.974 nan 8.150 nan 0.000 0.497 16 G N -0.916 107.811 108.800 -0.122 0.000 2.355 16 G HA2 0.337 4.299 3.960 0.003 0.000 0.619 16 G HA3 0.337 4.299 3.960 0.003 0.000 0.619 16 G C -0.967 173.873 174.900 -0.101 0.000 1.337 16 G CA -0.440 44.605 45.100 -0.091 0.000 0.993 16 G HN 1.424 nan 8.290 nan 0.000 0.599 17 V N 1.653 121.534 119.914 -0.056 0.000 2.498 17 V HA 0.612 4.733 4.120 0.003 0.000 0.279 17 V C 0.731 176.796 176.094 -0.048 0.000 1.048 17 V CA 0.535 62.807 62.300 -0.046 0.000 0.967 17 V CB 1.037 32.901 31.823 0.070 0.000 0.988 17 V HN 1.032 nan 8.190 nan 0.000 0.473 18 K N 2.103 122.455 120.400 -0.080 0.000 2.409 18 K HA 0.617 4.939 4.320 0.003 0.000 0.252 18 K C -1.282 175.261 176.600 -0.097 0.000 1.036 18 K CA -1.081 55.169 56.287 -0.062 0.000 0.871 18 K CB 1.593 34.068 32.500 -0.042 0.000 1.374 18 K HN 0.315 nan 8.250 nan 0.000 0.459 19 D N 0.963 121.339 120.400 -0.041 0.000 2.455 19 D HA 0.029 4.670 4.640 0.003 0.000 0.241 19 D C 0.602 176.919 176.300 0.029 0.000 1.138 19 D CA 0.216 54.210 54.000 -0.011 0.000 0.877 19 D CB 0.210 41.033 40.800 0.038 0.000 1.187 19 D HN 0.441 nan 8.370 nan 0.000 0.451 20 Y N 1.623 121.986 120.300 0.104 0.000 2.207 20 Y HA -0.243 4.309 4.550 0.003 0.000 0.287 20 Y C 2.386 178.411 175.900 0.208 0.000 1.156 20 Y CA 1.328 59.531 58.100 0.171 0.000 1.182 20 Y CB -0.310 38.192 38.460 0.069 0.000 0.979 20 Y HN 0.475 nan 8.280 nan 0.000 0.521 21 R N 0.436 121.103 120.500 0.278 0.000 2.193 21 R HA -0.136 4.205 4.340 0.003 0.000 0.229 21 R C 1.658 178.077 176.300 0.198 0.000 1.110 21 R CA 1.594 57.832 56.100 0.230 0.000 0.988 21 R CB -1.053 29.318 30.300 0.119 0.000 0.871 21 R HN 0.359 nan 8.270 nan 0.000 0.458 22 L N 0.722 122.026 121.223 0.135 0.000 2.201 22 L HA -0.071 4.271 4.340 0.003 0.000 0.212 22 L C 1.563 178.440 176.870 0.012 0.000 1.105 22 L CA 1.459 56.340 54.840 0.068 0.000 0.775 22 L CB -0.191 41.891 42.059 0.039 0.000 0.913 22 L HN 0.311 nan 8.230 nan 0.000 0.440 23 T N -3.075 111.474 114.554 -0.009 0.000 3.026 23 T HA 0.046 4.398 4.350 0.003 0.000 0.245 23 T C 1.010 175.477 174.700 -0.388 0.000 1.004 23 T CA 0.342 62.281 62.100 -0.268 0.000 1.069 23 T CB 0.099 68.677 68.868 -0.483 0.000 1.005 23 T HN 0.117 nan 8.240 nan 0.000 0.472 24 Y N -0.347 119.996 120.300 0.071 0.000 2.467 24 Y HA 0.418 4.970 4.550 0.002 0.000 0.250 24 Y C 0.033 175.984 175.900 0.085 0.000 1.155 24 Y CA -1.247 56.878 58.100 0.041 0.000 1.249 24 Y CB 0.384 38.867 38.460 0.038 0.000 1.146 24 Y HN 0.176 nan 8.280 nan 0.000 0.524 25 Y N 2.289 122.638 120.300 0.082 0.000 2.385 25 Y HA 0.413 4.964 4.550 0.003 0.000 0.341 25 Y C 0.073 175.990 175.900 0.029 0.000 0.965 25 Y CA -1.375 56.753 58.100 0.047 0.000 1.180 25 Y CB 0.692 39.175 38.460 0.038 0.000 1.139 25 Y HN 0.039 nan 8.280 nan 0.000 0.502 26 T N 5.650 119.989 114.554 -0.358 0.000 3.410 26 T HA 0.277 4.629 4.350 0.003 0.000 0.328 26 T C -2.345 172.201 174.700 -0.257 0.000 1.567 26 T CA -1.758 60.175 62.100 -0.280 0.000 1.626 26 T CB 1.022 69.808 68.868 -0.136 0.000 0.939 26 T HN 0.465 nan 8.240 nan 0.000 0.656 27 P HA 0.046 nan 4.420 nan 0.000 0.226 27 P C 0.278 177.551 177.300 -0.045 0.000 1.153 27 P CA 0.740 63.681 63.100 -0.265 0.000 0.777 27 P CB 0.250 31.751 31.700 -0.332 0.000 0.794 28 D N -1.874 118.502 120.400 -0.039 0.000 2.349 28 D HA -0.001 4.640 4.640 0.003 0.000 0.214 28 D C 0.385 176.710 176.300 0.040 0.000 1.063 28 D CA -0.269 53.732 54.000 0.002 0.000 0.847 28 D CB -0.517 40.274 40.800 -0.015 0.000 0.933 28 D HN 0.190 nan 8.370 nan 0.000 0.513 29 Y N 1.849 122.113 120.300 -0.059 0.000 2.526 29 Y HA 0.115 4.666 4.550 0.002 0.000 0.330 29 Y C -0.136 175.699 175.900 -0.108 0.000 1.156 29 Y CA -0.260 57.793 58.100 -0.078 0.000 1.419 29 Y CB 0.589 39.006 38.460 -0.072 0.000 1.250 29 Y HN -0.333 nan 8.280 nan 0.000 0.540 30 V N 8.544 128.049 119.914 -0.681 0.000 2.364 30 V HA 0.203 4.324 4.120 0.003 0.000 0.272 30 V C -0.212 175.257 176.094 -1.041 0.000 1.036 30 V CA -0.795 61.123 62.300 -0.636 0.000 0.880 30 V CB 0.681 32.287 31.823 -0.362 0.000 0.991 30 V HN 0.732 nan 8.190 nan 0.000 0.460 31 V N 4.146 123.582 119.914 -0.797 0.000 2.740 31 V HA 0.399 4.520 4.120 0.003 0.000 0.303 31 V C 0.475 176.330 176.094 -0.400 0.000 1.054 31 V CA -0.512 61.392 62.300 -0.659 0.000 1.106 31 V CB 0.163 31.673 31.823 -0.523 0.000 0.957 31 V HN 0.833 nan 8.190 nan 0.000 0.486 32 R N 2.600 122.954 120.500 -0.245 0.000 2.528 32 R HA 0.306 4.648 4.340 0.003 0.000 0.271 32 R C 0.338 176.579 176.300 -0.098 0.000 1.056 32 R CA -0.534 55.484 56.100 -0.137 0.000 1.117 32 R CB 0.609 30.876 30.300 -0.054 0.000 1.085 32 R HN 0.775 nan 8.270 nan 0.000 0.530 33 D N 0.358 120.715 120.400 -0.073 0.000 2.371 33 D HA -0.084 4.557 4.640 0.003 0.000 0.221 33 D C 1.338 177.617 176.300 -0.035 0.000 0.986 33 D CA 1.253 55.221 54.000 -0.053 0.000 0.899 33 D CB 0.167 40.945 40.800 -0.036 0.000 0.902 33 D HN 0.624 nan 8.370 nan 0.000 0.530 34 T N -2.745 111.797 114.554 -0.019 0.000 3.069 34 T HA 0.047 4.398 4.350 0.003 0.000 0.252 34 T C 0.485 175.188 174.700 0.006 0.000 1.053 34 T CA -0.515 61.588 62.100 0.005 0.000 0.964 34 T CB 0.375 69.260 68.868 0.028 0.000 1.005 34 T HN -0.246 nan 8.240 nan 0.000 0.532 35 D N 1.724 122.122 120.400 -0.004 0.000 2.382 35 D HA 0.347 4.989 4.640 0.003 0.000 0.245 35 D C -0.178 176.105 176.300 -0.029 0.000 1.120 35 D CA -0.453 53.563 54.000 0.027 0.000 0.890 35 D CB 0.703 41.525 40.800 0.037 0.000 1.201 35 D HN 0.194 nan 8.370 nan 0.000 0.433 36 I N 2.153 122.728 120.570 0.008 0.000 2.416 36 I HA 0.128 4.300 4.170 0.003 0.000 0.288 36 I C 0.046 176.194 176.117 0.051 0.000 1.051 36 I CA -0.086 61.161 61.300 -0.088 0.000 1.375 36 I CB 0.472 38.289 38.000 -0.306 0.000 1.407 36 I HN 0.061 nan 8.210 nan 0.000 0.516 37 L N 6.176 127.302 121.223 -0.163 0.000 2.334 37 L HA 0.871 5.212 4.340 0.003 0.000 0.276 37 L C -0.070 176.699 176.870 -0.169 0.000 1.014 37 L CA -0.787 53.953 54.840 -0.166 0.000 0.815 37 L CB 1.555 43.284 42.059 -0.550 0.000 1.268 37 L HN 0.651 nan 8.230 nan 0.000 0.428 38 A N 1.993 124.912 122.820 0.164 0.000 2.355 38 A HA 0.864 5.185 4.320 0.003 0.000 0.317 38 A C -0.544 177.141 177.584 0.170 0.000 1.094 38 A CA -0.549 51.545 52.037 0.097 0.000 0.764 38 A CB 1.627 20.641 19.000 0.023 0.000 1.230 38 A HN 0.756 nan 8.150 nan 0.000 0.448 39 A N 2.016 124.819 122.820 -0.028 0.000 2.273 39 A HA 0.699 5.020 4.320 0.003 0.000 0.320 39 A C -1.082 176.180 177.584 -0.537 0.000 1.358 39 A CA -0.259 51.528 52.037 -0.417 0.000 0.910 39 A CB -0.308 18.283 19.000 -0.683 0.000 1.159 39 A HN 0.612 nan 8.150 nan 0.000 0.526 40 F N 1.653 121.417 119.950 -0.311 0.000 2.415 40 F HA 0.445 4.973 4.527 0.003 0.000 0.348 40 F C 0.959 176.617 175.800 -0.236 0.000 1.119 40 F CA -0.312 57.540 58.000 -0.246 0.000 1.069 40 F CB 1.536 40.402 39.000 -0.224 0.000 1.124 40 F HN 0.590 nan 8.300 nan 0.000 0.472 41 R N 5.321 125.813 120.500 -0.013 0.000 2.216 41 R HA 0.445 4.786 4.340 0.003 0.000 0.332 41 R C -0.958 175.354 176.300 0.020 0.000 1.056 41 R CA -0.228 55.871 56.100 -0.001 0.000 0.901 41 R CB 0.553 30.853 30.300 -0.001 0.000 1.039 41 R HN 0.840 nan 8.270 nan 0.000 0.456 42 M N 3.735 123.358 119.600 0.038 0.000 2.321 42 M HA 0.294 4.776 4.480 0.003 0.000 0.315 42 M C -1.285 175.066 176.300 0.085 0.000 1.052 42 M CA -0.354 54.959 55.300 0.022 0.000 0.936 42 M CB 2.337 34.933 32.600 -0.008 0.000 1.639 42 M HN 0.461 nan 8.290 nan 0.000 0.433 43 T N 6.134 120.722 114.554 0.057 0.000 2.963 43 T HA 0.467 4.819 4.350 0.003 0.000 0.343 43 T C -2.654 172.087 174.700 0.068 0.000 1.146 43 T CA -1.155 60.991 62.100 0.077 0.000 1.016 43 T CB 0.715 69.618 68.868 0.058 0.000 1.046 43 T HN 0.413 nan 8.240 nan 0.000 0.496 44 P HA 0.165 nan 4.420 nan 0.000 0.274 44 P C 0.071 177.401 177.300 0.050 0.000 1.231 44 P CA -0.631 62.499 63.100 0.049 0.000 0.790 44 P CB 0.580 32.305 31.700 0.042 0.000 0.951 45 Q N 2.300 122.121 119.800 0.036 0.000 2.421 45 Q HA 0.157 4.498 4.340 0.003 0.000 0.255 45 Q C -1.893 174.126 176.000 0.033 0.000 1.013 45 Q CA -1.356 54.468 55.803 0.034 0.000 0.895 45 Q CB -0.536 28.220 28.738 0.031 0.000 1.271 45 Q HN 0.368 nan 8.270 nan 0.000 0.460 46 P HA -0.073 nan 4.420 nan 0.000 0.264 46 P C 0.511 177.824 177.300 0.021 0.000 1.183 46 P CA 0.917 64.034 63.100 0.028 0.000 0.763 46 P CB 0.304 32.017 31.700 0.023 0.000 0.807 47 G N 1.320 110.132 108.800 0.019 0.000 2.179 47 G HA2 -0.200 3.761 3.960 0.003 0.000 0.260 47 G HA3 -0.200 3.761 3.960 0.003 0.000 0.260 47 G C -0.100 174.804 174.900 0.006 0.000 0.977 47 G CA -0.058 45.049 45.100 0.012 0.000 0.641 47 G HN 0.551 nan 8.290 nan 0.000 0.533 48 V N 2.279 122.195 119.914 0.004 0.000 2.328 48 V HA 0.449 4.571 4.120 0.003 0.000 0.278 48 V C -1.622 174.443 176.094 -0.049 0.000 1.021 48 V CA -1.635 60.660 62.300 -0.010 0.000 0.838 48 V CB 1.527 33.351 31.823 0.003 0.000 0.999 48 V HN 0.119 nan 8.190 nan 0.000 0.447 49 P HA 0.160 nan 4.420 nan 0.000 0.266 49 P C -2.047 175.115 177.300 -0.230 0.000 1.195 49 P CA -1.095 61.921 63.100 -0.139 0.000 0.768 49 P CB 0.235 31.859 31.700 -0.126 0.000 0.838 50 P HA -0.217 nan 4.420 nan 0.000 0.216 50 P C 1.066 178.104 177.300 -0.436 0.000 1.153 50 P CA 1.595 64.359 63.100 -0.560 0.000 0.858 50 P CB 0.048 31.150 31.700 -0.996 0.000 0.789 51 E N -0.629 119.292 120.200 -0.465 0.000 2.077 51 E HA -0.206 4.146 4.350 0.003 0.000 0.193 51 E C 2.024 178.384 176.600 -0.399 0.000 0.989 51 E CA 1.131 57.144 56.400 -0.645 0.000 0.800 51 E CB -0.697 28.465 29.700 -0.896 0.000 0.746 51 E HN 0.276 nan 8.360 nan 0.000 0.452 52 E N 0.104 120.161 120.200 -0.237 0.000 2.072 52 E HA -0.145 4.206 4.350 0.003 0.000 0.191 52 E C 1.866 178.402 176.600 -0.107 0.000 0.985 52 E CA 1.031 57.377 56.400 -0.090 0.000 0.801 52 E CB -0.549 29.136 29.700 -0.025 0.000 0.750 52 E HN 0.292 nan 8.360 nan 0.000 0.452 53 C N -0.361 118.839 119.300 -0.166 0.000 2.446 53 C HA 0.077 4.538 4.460 0.003 0.000 0.277 53 C C 2.669 177.492 174.990 -0.277 0.000 1.275 53 C CA 1.283 60.181 59.018 -0.201 0.000 1.727 53 C CB -1.382 26.256 27.740 -0.170 0.000 2.010 53 C HN 0.661 nan 8.230 nan 0.000 0.486 54 G N -0.111 108.540 108.800 -0.250 0.000 2.422 54 G HA2 -0.071 3.891 3.960 0.003 0.000 0.218 54 G HA3 -0.071 3.891 3.960 0.003 0.000 0.218 54 G C 1.917 176.696 174.900 -0.201 0.000 1.146 54 G CA 1.077 46.044 45.100 -0.222 0.000 0.769 54 G HN 0.690 nan 8.290 nan 0.000 0.547 55 A N 1.075 123.812 122.820 -0.137 0.000 1.930 55 A HA 0.336 4.658 4.320 0.003 0.000 0.217 55 A C 2.799 180.187 177.584 -0.326 0.000 1.175 55 A CA 2.069 54.079 52.037 -0.046 0.000 0.627 55 A CB -0.694 18.387 19.000 0.136 0.000 0.815 55 A HN 0.736 nan 8.150 nan 0.000 0.443 56 A N -0.518 121.966 122.820 -0.560 0.000 1.902 56 A HA 0.008 4.330 4.320 0.003 0.000 0.217 56 A C 2.222 179.211 177.584 -0.992 0.000 1.181 56 A CA 1.754 53.068 52.037 -1.207 0.000 0.623 56 A CB -0.881 17.524 19.000 -0.992 0.000 0.818 56 A HN 0.360 nan 8.150 nan 0.000 0.443 57 V N -0.139 119.335 119.914 -0.734 0.000 2.295 57 V HA -0.247 3.874 4.120 0.003 0.000 0.246 57 V C 3.073 178.850 176.094 -0.527 0.000 1.049 57 V CA 1.941 63.809 62.300 -0.720 0.000 1.024 57 V CB -1.238 30.089 31.823 -0.826 0.000 0.648 57 V HN 0.616 nan 8.190 nan 0.000 0.447 58 A N -0.060 122.518 122.820 -0.403 0.000 1.908 58 A HA -0.155 4.167 4.320 0.003 0.000 0.218 58 A C 2.405 179.784 177.584 -0.342 0.000 1.181 58 A CA 2.295 54.179 52.037 -0.255 0.000 0.627 58 A CB -0.779 18.147 19.000 -0.124 0.000 0.818 58 A HN 0.578 nan 8.150 nan 0.000 0.445 59 A N -0.668 121.734 122.820 -0.697 0.000 1.873 59 A HA -0.092 4.229 4.320 0.003 0.000 0.215 59 A C 1.866 179.134 177.584 -0.526 0.000 1.186 59 A CA 1.454 52.826 52.037 -1.108 0.000 0.616 59 A CB -0.332 17.838 19.000 -1.383 0.000 0.823 59 A HN 0.476 nan 8.150 nan 0.000 0.442 60 E N 0.312 120.222 120.200 -0.483 0.000 2.489 60 E HA -0.023 4.329 4.350 0.003 0.000 0.193 60 E C 1.384 177.901 176.600 -0.138 0.000 1.057 60 E CA 0.838 57.078 56.400 -0.267 0.000 0.866 60 E CB 0.008 29.482 29.700 -0.376 0.000 0.916 60 E HN 0.705 nan 8.360 nan 0.000 0.500 61 S N -0.743 114.887 115.700 -0.116 0.000 2.557 61 S HA 0.117 4.589 4.470 0.003 0.000 0.223 61 S C 1.419 176.073 174.600 0.091 0.000 0.969 61 S CA 0.294 58.514 58.200 0.032 0.000 0.927 61 S CB 0.307 63.588 63.200 0.136 0.000 0.806 61 S HN 0.142 nan 8.310 nan 0.000 0.489 62 S N 1.413 117.137 115.700 0.040 0.000 4.207 62 S HA 0.172 4.644 4.470 0.003 0.000 0.177 62 S C 1.373 175.985 174.600 0.020 0.000 0.981 62 S CA 0.608 58.848 58.200 0.067 0.000 1.097 62 S CB -0.175 63.129 63.200 0.173 0.000 1.525 62 S HN 0.551 nan 8.310 nan 0.000 0.686 63 T N -1.122 113.460 114.554 0.047 0.000 2.969 63 T HA 0.473 4.825 4.350 0.003 0.000 0.258 63 T C 0.776 175.520 174.700 0.073 0.000 0.962 63 T CA 0.413 62.555 62.100 0.070 0.000 0.903 63 T CB 0.161 69.125 68.868 0.159 0.000 1.177 63 T HN 0.732 nan 8.240 nan 0.000 0.511 64 G N 0.340 109.145 108.800 0.009 0.000 2.410 64 G HA2 0.563 4.525 3.960 0.003 0.000 0.330 64 G HA3 0.563 4.525 3.960 0.003 0.000 0.330 64 G C -0.862 174.086 174.900 0.080 0.000 1.142 64 G CA -0.280 44.849 45.100 0.049 0.000 0.902 64 G HN 0.274 nan 8.290 nan 0.000 0.491 65 T N -0.616 114.015 114.554 0.129 0.000 2.724 65 T HA 0.426 4.778 4.350 0.003 0.000 0.274 65 T C 0.810 175.631 174.700 0.202 0.000 0.984 65 T CA -0.557 61.660 62.100 0.196 0.000 1.024 65 T CB 0.813 69.752 68.868 0.118 0.000 1.320 65 T HN 0.674 nan 8.240 nan 0.000 0.555 66 W N 0.702 122.095 121.300 0.155 0.000 2.699 66 W HA 0.274 4.936 4.660 0.002 0.000 0.249 66 W C 0.272 176.763 176.519 -0.047 0.000 1.280 66 W CA 0.400 57.789 57.345 0.074 0.000 1.345 66 W CB -0.961 28.563 29.460 0.107 0.000 1.128 66 W HN 0.525 nan 8.180 nan 0.000 0.642 67 T N 0.852 114.964 114.554 -0.737 0.000 2.883 67 T HA 0.316 4.668 4.350 0.003 0.000 0.301 67 T C -0.500 173.969 174.700 -0.384 0.000 1.158 67 T CA -0.340 61.337 62.100 -0.704 0.000 1.007 67 T CB 1.846 69.916 68.868 -1.329 0.000 1.186 67 T HN -0.222 nan 8.240 nan 0.000 0.499 68 T N 2.692 117.135 114.554 -0.185 0.000 2.870 68 T HA 0.449 4.801 4.350 0.003 0.000 0.300 68 T C 0.225 174.985 174.700 0.100 0.000 0.989 68 T CA -0.358 61.741 62.100 -0.002 0.000 1.139 68 T CB 0.113 69.024 68.868 0.072 0.000 0.920 68 T HN 0.645 nan 8.240 nan 0.000 0.537 69 V N 2.984 122.920 119.914 0.036 0.000 2.581 69 V HA 0.483 4.605 4.120 0.003 0.000 0.303 69 V C 1.191 177.162 176.094 -0.205 0.000 1.041 69 V CA -1.183 61.061 62.300 -0.093 0.000 0.907 69 V CB 1.348 33.032 31.823 -0.232 0.000 0.994 69 V HN 1.048 nan 8.190 nan 0.000 0.442 70 W N 2.451 123.349 121.300 -0.669 0.000 2.425 70 W HA -0.095 4.566 4.660 0.003 0.000 0.277 70 W C 1.417 177.717 176.519 -0.364 0.000 1.231 70 W CA 1.437 58.238 57.345 -0.905 0.000 1.248 70 W CB -1.597 27.014 29.460 -1.416 0.000 1.117 70 W HN 0.748 nan 8.180 nan 0.000 0.568 71 T N -1.024 112.912 114.554 -1.029 0.000 3.007 71 T HA -0.195 4.157 4.350 0.003 0.000 0.270 71 T C 1.100 175.573 174.700 -0.378 0.000 1.107 71 T CA 1.517 63.037 62.100 -0.967 0.000 1.118 71 T CB -0.590 67.621 68.868 -1.095 0.000 0.889 71 T HN -0.092 nan 8.240 nan 0.000 0.506 72 D N 2.121 122.378 120.400 -0.239 0.000 2.158 72 D HA -0.052 4.590 4.640 0.003 0.000 0.197 72 D C 2.323 178.605 176.300 -0.031 0.000 0.995 72 D CA 1.462 55.407 54.000 -0.092 0.000 0.846 72 D CB -0.897 39.885 40.800 -0.029 0.000 0.941 72 D HN 0.602 nan 8.370 nan 0.000 0.456 73 G N -0.079 108.724 108.800 0.004 0.000 2.534 73 G HA2 -0.119 3.842 3.960 0.003 0.000 0.217 73 G HA3 -0.119 3.842 3.960 0.003 0.000 0.217 73 G C 1.585 176.514 174.900 0.049 0.000 1.128 73 G CA -0.006 45.126 45.100 0.053 0.000 0.784 73 G HN 0.273 nan 8.290 nan 0.000 0.542 74 L N -0.318 120.917 121.223 0.020 0.000 2.395 74 L HA 0.156 4.497 4.340 0.003 0.000 0.218 74 L C 1.716 178.595 176.870 0.015 0.000 1.130 74 L CA 0.516 55.370 54.840 0.022 0.000 0.826 74 L CB 0.055 42.108 42.059 -0.010 0.000 0.941 74 L HN 0.232 nan 8.230 nan 0.000 0.451 75 T N -2.485 112.077 114.554 0.013 0.000 2.718 75 T HA 0.295 4.647 4.350 0.003 0.000 0.267 75 T C -0.511 174.242 174.700 0.089 0.000 0.957 75 T CA -0.458 61.679 62.100 0.062 0.000 1.025 75 T CB 1.957 70.846 68.868 0.035 0.000 1.355 75 T HN -0.127 nan 8.240 nan 0.000 0.572 76 S N 1.553 117.351 115.700 0.163 0.000 2.601 76 S HA 0.377 4.848 4.470 0.003 0.000 0.312 76 S C 0.846 175.517 174.600 0.117 0.000 1.107 76 S CA -0.709 57.543 58.200 0.087 0.000 1.129 76 S CB 0.389 63.596 63.200 0.012 0.000 0.982 76 S HN 0.568 nan 8.310 nan 0.000 0.469 77 L N 4.363 125.627 121.223 0.067 0.000 2.083 77 L HA 0.004 4.345 4.340 0.003 0.000 0.209 77 L C 1.776 178.633 176.870 -0.022 0.000 1.083 77 L CA 1.905 56.774 54.840 0.049 0.000 0.752 77 L CB -0.518 41.532 42.059 -0.014 0.000 0.899 77 L HN 0.607 nan 8.230 nan 0.000 0.433 78 D N -0.946 119.414 120.400 -0.065 0.000 2.158 78 D HA -0.242 4.399 4.640 0.003 0.000 0.197 78 D C 2.326 178.544 176.300 -0.138 0.000 0.995 78 D CA 1.140 55.078 54.000 -0.104 0.000 0.846 78 D CB -0.096 40.653 40.800 -0.084 0.000 0.941 78 D HN 0.295 nan 8.370 nan 0.000 0.456 79 R N -1.009 119.372 120.500 -0.199 0.000 2.119 79 R HA -0.096 4.245 4.340 0.003 0.000 0.222 79 R C 1.330 177.360 176.300 -0.450 0.000 1.088 79 R CA 0.961 56.830 56.100 -0.384 0.000 0.984 79 R CB 0.055 29.985 30.300 -0.616 0.000 0.884 79 R HN 0.233 nan 8.270 nan 0.000 0.447 80 Y N 0.523 120.804 120.300 -0.032 0.000 2.535 80 Y HA 0.148 4.700 4.550 0.002 0.000 0.266 80 Y C 0.190 176.086 175.900 -0.007 0.000 1.088 80 Y CA -0.236 57.850 58.100 -0.023 0.000 1.285 80 Y CB 0.203 38.647 38.460 -0.026 0.000 1.166 80 Y HN -0.072 nan 8.280 nan 0.000 0.525 81 K N 1.313 121.780 120.400 0.111 0.000 2.436 81 K HA 0.304 4.626 4.320 0.003 0.000 0.275 81 K C 0.609 177.253 176.600 0.073 0.000 0.999 81 K CA 0.111 56.481 56.287 0.138 0.000 0.980 81 K CB 0.590 33.115 32.500 0.042 0.000 0.919 81 K HN 0.139 nan 8.250 nan 0.000 0.484 82 G N 2.411 111.289 108.800 0.130 0.000 2.527 82 G HA2 0.204 4.165 3.960 0.003 0.000 0.248 82 G HA3 0.204 4.165 3.960 0.003 0.000 0.248 82 G C -0.783 174.103 174.900 -0.023 0.000 1.231 82 G CA -0.858 44.211 45.100 -0.052 0.000 0.838 82 G HN 0.652 nan 8.290 nan 0.000 0.570 83 R N 0.410 120.819 120.500 -0.152 0.000 2.502 83 R HA 0.249 4.590 4.340 0.003 0.000 0.298 83 R C -0.955 175.374 176.300 0.047 0.000 1.018 83 R CA -0.634 55.413 56.100 -0.087 0.000 0.899 83 R CB 1.657 31.755 30.300 -0.337 0.000 1.181 83 R HN 0.539 nan 8.270 nan 0.000 0.444 84 C N 5.259 124.615 119.300 0.093 0.000 2.610 84 C HA 0.153 4.615 4.460 0.003 0.000 0.382 84 C C 1.099 176.200 174.990 0.184 0.000 1.287 84 C CA -0.323 58.781 59.018 0.142 0.000 1.640 84 C CB -1.191 26.652 27.740 0.171 0.000 2.335 84 C HN 0.977 nan 8.230 nan 0.000 0.577 85 Y N 2.049 122.433 120.300 0.139 0.000 2.444 85 Y HA 0.521 5.073 4.550 0.003 0.000 0.249 85 Y C 0.223 176.197 175.900 0.123 0.000 1.134 85 Y CA -0.385 57.773 58.100 0.095 0.000 1.261 85 Y CB 0.032 38.605 38.460 0.188 0.000 1.143 85 Y HN 0.520 nan 8.280 nan 0.000 0.523 86 D N 0.506 120.822 120.400 -0.141 0.000 2.769 86 D HA 0.437 5.079 4.640 0.003 0.000 0.219 86 D C -1.692 174.705 176.300 0.162 0.000 1.245 86 D CA -0.376 53.619 54.000 -0.008 0.000 0.801 86 D CB 1.933 42.606 40.800 -0.210 0.000 1.598 86 D HN 0.179 nan 8.370 nan 0.000 0.485 87 I N 2.169 122.857 120.570 0.197 0.000 2.447 87 I HA 0.317 4.488 4.170 0.003 0.000 0.287 87 I C -0.296 175.945 176.117 0.207 0.000 1.023 87 I CA -0.656 60.752 61.300 0.181 0.000 1.083 87 I CB 2.075 40.109 38.000 0.056 0.000 1.245 87 I HN 0.209 nan 8.210 nan 0.000 0.434 88 E N 8.125 128.483 120.200 0.263 0.000 2.171 88 E HA 0.464 4.816 4.350 0.003 0.000 0.271 88 E C -2.456 174.285 176.600 0.235 0.000 0.916 88 E CA -2.095 54.450 56.400 0.241 0.000 0.774 88 E CB 1.952 31.840 29.700 0.314 0.000 1.128 88 E HN 0.218 nan 8.360 nan 0.000 0.403 89 P HA 0.067 nan 4.420 nan 0.000 0.277 89 P C -0.724 176.577 177.300 0.001 0.000 1.240 89 P CA -0.369 62.792 63.100 0.101 0.000 0.798 89 P CB 1.021 32.772 31.700 0.084 0.000 0.979 90 V N 4.127 123.974 119.914 -0.113 0.000 2.350 90 V HA 0.251 4.373 4.120 0.003 0.000 0.276 90 V C -1.853 174.197 176.094 -0.073 0.000 1.028 90 V CA -1.854 60.400 62.300 -0.076 0.000 0.860 90 V CB 0.901 32.670 31.823 -0.090 0.000 0.990 90 V HN 0.573 nan 8.190 nan 0.000 0.453 91 P HA 0.257 nan 4.420 nan 0.000 0.271 91 P C 0.819 178.101 177.300 -0.031 0.000 1.220 91 P CA 0.772 63.854 63.100 -0.031 0.000 0.768 91 P CB 1.139 32.828 31.700 -0.019 0.000 0.848 92 G N 1.580 110.362 108.800 -0.031 0.000 2.175 92 G HA2 -0.155 3.806 3.960 0.003 0.000 0.244 92 G HA3 -0.155 3.806 3.960 0.003 0.000 0.244 92 G C -0.185 174.694 174.900 -0.036 0.000 0.982 92 G CA -0.280 44.805 45.100 -0.025 0.000 0.641 92 G HN 0.578 nan 8.290 nan 0.000 0.527 93 E N 0.331 120.494 120.200 -0.062 0.000 2.246 93 E HA 0.309 4.660 4.350 0.003 0.000 0.266 93 E C -0.030 176.498 176.600 -0.120 0.000 0.880 93 E CA -0.693 55.657 56.400 -0.085 0.000 0.762 93 E CB 1.426 31.063 29.700 -0.105 0.000 1.180 93 E HN 0.175 nan 8.360 nan 0.000 0.416 94 D N 1.010 121.357 120.400 -0.089 0.000 2.183 94 D HA -0.113 4.528 4.640 0.003 0.000 0.203 94 D C 0.704 176.931 176.300 -0.122 0.000 0.969 94 D CA 1.029 54.982 54.000 -0.078 0.000 0.842 94 D CB 0.416 41.196 40.800 -0.033 0.000 0.957 94 D HN 0.235 nan 8.370 nan 0.000 0.484 95 N N -0.124 118.485 118.700 -0.151 0.000 2.466 95 N HA 0.037 4.778 4.740 0.003 0.000 0.272 95 N C -1.111 174.280 175.510 -0.198 0.000 1.455 95 N CA -0.040 52.939 53.050 -0.119 0.000 0.875 95 N CB 0.658 39.148 38.487 0.006 0.000 1.372 95 N HN -0.043 nan 8.380 nan 0.000 0.492 96 Q N 0.223 119.765 119.800 -0.431 0.000 2.365 96 Q HA 0.439 4.780 4.340 0.003 0.000 0.269 96 Q C -1.476 174.145 176.000 -0.631 0.000 1.061 96 Q CA -0.683 54.924 55.803 -0.327 0.000 0.816 96 Q CB 2.011 30.656 28.738 -0.155 0.000 1.325 96 Q HN 0.225 nan 8.270 nan 0.000 0.446 97 Y N 0.897 121.193 120.300 -0.007 0.000 2.534 97 Y HA 0.395 4.947 4.550 0.002 0.000 0.345 97 Y C -0.477 175.410 175.900 -0.022 0.000 1.031 97 Y CA -1.111 56.985 58.100 -0.007 0.000 1.022 97 Y CB 1.378 39.826 38.460 -0.020 0.000 1.292 97 Y HN 0.416 nan 8.280 nan 0.000 0.459 98 I N 2.838 123.489 120.570 0.136 0.000 2.301 98 I HA 0.433 4.605 4.170 0.003 0.000 0.292 98 I C 0.200 176.283 176.117 -0.057 0.000 1.046 98 I CA -0.589 60.700 61.300 -0.017 0.000 1.282 98 I CB 0.278 38.251 38.000 -0.045 0.000 1.409 98 I HN 0.701 nan 8.210 nan 0.000 0.484 99 A N 7.511 130.276 122.820 -0.092 0.000 2.274 99 A HA 0.624 4.946 4.320 0.003 0.000 0.309 99 A C -1.142 176.357 177.584 -0.142 0.000 1.226 99 A CA -0.353 51.653 52.037 -0.052 0.000 0.853 99 A CB 0.315 19.292 19.000 -0.038 0.000 1.146 99 A HN 0.541 nan 8.150 nan 0.000 0.518 100 Y N 1.497 121.755 120.300 -0.070 0.000 2.328 100 Y HA 0.508 5.060 4.550 0.002 0.000 0.337 100 Y C 0.099 175.883 175.900 -0.194 0.000 1.008 100 Y CA -0.344 57.657 58.100 -0.165 0.000 1.129 100 Y CB 1.957 40.083 38.460 -0.557 0.000 1.185 100 Y HN 0.402 nan 8.280 nan 0.000 0.476 101 V N 2.789 122.848 119.914 0.243 0.000 2.709 101 V HA 0.822 4.944 4.120 0.003 0.000 0.308 101 V C -0.592 175.608 176.094 0.176 0.000 1.062 101 V CA -1.052 61.339 62.300 0.151 0.000 0.901 101 V CB 1.794 33.630 31.823 0.022 0.000 1.003 101 V HN 0.833 nan 8.190 nan 0.000 0.425 102 A N 3.917 126.778 122.820 0.067 0.000 2.331 102 A HA 0.916 5.238 4.320 0.003 0.000 0.320 102 A C -1.441 176.018 177.584 -0.208 0.000 1.138 102 A CA -0.356 51.702 52.037 0.036 0.000 0.790 102 A CB 0.785 19.854 19.000 0.114 0.000 1.206 102 A HN 0.719 nan 8.150 nan 0.000 0.470 106 D N 1.625 122.113 120.400 0.146 0.000 2.309 106 D HA -0.012 4.629 4.640 0.003 0.000 0.212 106 D C 1.972 178.309 176.300 0.062 0.000 0.968 106 D CA 1.188 55.273 54.000 0.143 0.000 0.882 106 D CB 0.072 41.006 40.800 0.223 0.000 0.918 106 D HN 0.439 nan 8.370 nan 0.000 0.503 107 L N -0.866 120.296 121.223 -0.100 0.000 2.492 107 L HA 0.055 4.396 4.340 0.003 0.000 0.223 107 L C 0.125 176.629 176.870 -0.609 0.000 1.132 107 L CA 0.264 54.841 54.840 -0.439 0.000 0.850 107 L CB -0.026 41.602 42.059 -0.718 0.000 0.966 107 L HN -0.118 nan 8.230 nan 0.000 0.454 108 F N -0.487 119.433 119.950 -0.051 0.000 2.480 108 F HA 0.312 4.841 4.527 0.002 0.000 0.329 108 F C 0.591 176.442 175.800 0.085 0.000 1.091 108 F CA -1.133 56.841 58.000 -0.043 0.000 0.972 108 F CB 1.101 39.913 39.000 -0.313 0.000 1.150 108 F HN -0.200 nan 8.300 nan 0.000 0.467 109 E N 1.704 122.082 120.200 0.297 0.000 2.290 109 E HA 0.135 4.487 4.350 0.003 0.000 0.277 109 E C -0.841 175.902 176.600 0.239 0.000 1.035 109 E CA -0.559 55.962 56.400 0.201 0.000 0.873 109 E CB 0.568 30.337 29.700 0.115 0.000 1.029 109 E HN 0.502 nan 8.360 nan 0.000 0.419 110 E N 2.558 122.828 120.200 0.116 0.000 2.415 110 E HA 0.187 4.538 4.350 0.003 0.000 0.263 110 E C 0.863 177.219 176.600 -0.406 0.000 0.995 110 E CA 1.242 57.586 56.400 -0.093 0.000 0.915 110 E CB 0.629 30.285 29.700 -0.072 0.000 0.951 110 E HN 0.807 nan 8.360 nan 0.000 0.449 111 G N 2.597 110.737 108.800 -1.099 0.000 2.155 111 G HA2 -0.323 3.639 3.960 0.003 0.000 0.257 111 G HA3 -0.323 3.639 3.960 0.003 0.000 0.257 111 G C 0.319 174.793 174.900 -0.711 0.000 0.983 111 G CA 0.451 44.718 45.100 -1.388 0.000 0.676 111 G HN 0.554 nan 8.290 nan 0.000 0.528 112 S N -0.381 115.129 115.700 -0.318 0.000 2.577 112 S HA 0.533 5.005 4.470 0.003 0.000 0.294 112 S C 1.536 176.314 174.600 0.296 0.000 1.161 112 S CA 0.137 58.386 58.200 0.082 0.000 1.143 112 S CB 1.190 64.439 63.200 0.083 0.000 0.991 112 S HN 0.582 nan 8.310 nan 0.000 0.475 113 V N 4.735 124.832 119.914 0.304 0.000 2.392 113 V HA -0.141 3.981 4.120 0.003 0.000 0.249 113 V C 2.613 178.660 176.094 -0.079 0.000 1.059 113 V CA 2.496 64.811 62.300 0.025 0.000 1.051 113 V CB -1.074 30.500 31.823 -0.415 0.000 0.658 113 V HN 0.828 nan 8.190 nan 0.000 0.455 114 T N 0.094 114.628 114.554 -0.033 0.000 2.665 114 T HA -0.270 4.081 4.350 0.003 0.000 0.268 114 T C 1.924 176.708 174.700 0.139 0.000 1.035 114 T CA 2.028 64.157 62.100 0.049 0.000 1.151 114 T CB -0.496 68.435 68.868 0.105 0.000 0.862 114 T HN 0.598 nan 8.240 nan 0.000 0.438 115 N N 0.486 119.287 118.700 0.169 0.000 2.142 115 N HA -0.075 4.666 4.740 0.003 0.000 0.186 115 N C 2.136 177.813 175.510 0.278 0.000 1.023 115 N CA 1.125 54.293 53.050 0.197 0.000 0.852 115 N CB -0.239 38.365 38.487 0.194 0.000 0.998 115 N HN 0.386 nan 8.380 nan 0.000 0.424 116 M N -0.208 119.606 119.600 0.357 0.000 2.082 116 M HA -0.201 4.280 4.480 0.003 0.000 0.258 116 M C 1.581 178.019 176.300 0.230 0.000 1.069 116 M CA 1.634 57.139 55.300 0.342 0.000 1.102 116 M CB -0.182 32.556 32.600 0.230 0.000 1.336 116 M HN 0.066 nan 8.290 nan 0.000 0.404 117 F N 0.333 120.281 119.950 -0.003 0.000 2.134 117 F HA -0.173 4.356 4.527 0.003 0.000 0.299 117 F C 2.528 178.349 175.800 0.035 0.000 1.097 117 F CA 1.906 59.897 58.000 -0.014 0.000 1.264 117 F CB -1.189 37.781 39.000 -0.051 0.000 1.001 117 F HN 0.171 nan 8.300 nan 0.000 0.479 118 T N -1.102 113.588 114.554 0.227 0.000 2.720 118 T HA -0.191 4.160 4.350 0.003 0.000 0.268 118 T C 2.311 177.067 174.700 0.094 0.000 1.037 118 T CA 1.727 63.914 62.100 0.145 0.000 1.144 118 T CB -0.454 68.485 68.868 0.117 0.000 0.864 118 T HN 0.155 nan 8.240 nan 0.000 0.444 119 S N 0.796 116.537 115.700 0.069 0.000 2.335 119 S HA 0.094 4.565 4.470 0.003 0.000 0.217 119 S C 2.074 176.680 174.600 0.011 0.000 1.032 119 S CA 0.824 59.023 58.200 -0.001 0.000 0.985 119 S CB -0.316 62.821 63.200 -0.106 0.000 0.896 119 S HN 0.403 nan 8.310 nan 0.000 0.445 120 I N 1.482 122.041 120.570 -0.018 0.000 2.353 120 I HA -0.063 4.108 4.170 0.003 0.000 0.248 120 I C 1.618 177.869 176.117 0.222 0.000 1.119 120 I CA 1.008 62.318 61.300 0.018 0.000 1.417 120 I CB -0.104 37.803 38.000 -0.155 0.000 1.078 120 I HN 0.253 nan 8.210 nan 0.000 0.421 121 V N -2.952 117.038 119.914 0.126 0.000 3.159 121 V HA 0.469 4.591 4.120 0.003 0.000 0.333 121 V C 1.567 177.761 176.094 0.168 0.000 1.424 121 V CA 0.272 62.703 62.300 0.218 0.000 1.125 121 V CB -0.340 31.411 31.823 -0.120 0.000 1.075 121 V HN 0.220 nan 8.190 nan 0.000 0.482 122 G N 1.736 110.632 108.800 0.160 0.000 2.434 122 G HA2 -0.140 3.822 3.960 0.003 0.000 0.214 122 G HA3 -0.140 3.822 3.960 0.003 0.000 0.214 122 G C 1.200 176.199 174.900 0.164 0.000 1.202 122 G CA 1.307 46.488 45.100 0.136 0.000 0.788 122 G HN 0.544 nan 8.290 nan 0.000 0.539 123 N N -0.483 118.335 118.700 0.197 0.000 2.360 123 N HA 0.005 4.746 4.740 0.003 0.000 0.211 123 N C 2.277 177.984 175.510 0.328 0.000 1.147 123 N CA 0.872 54.066 53.050 0.240 0.000 0.866 123 N CB 0.380 39.007 38.487 0.235 0.000 1.206 123 N HN 0.270 nan 8.380 nan 0.000 0.478 124 V N -1.103 118.948 119.914 0.228 0.000 2.594 124 V HA -0.070 4.051 4.120 0.003 0.000 0.253 124 V C 1.630 177.780 176.094 0.092 0.000 1.069 124 V CA 1.312 63.619 62.300 0.012 0.000 1.082 124 V CB -1.168 30.452 31.823 -0.338 0.000 0.680 124 V HN -0.067 nan 8.190 nan 0.000 0.469 125 F N 2.381 122.389 119.950 0.097 0.000 2.604 125 F HA 0.311 4.840 4.527 0.003 0.000 0.298 125 F C 2.277 178.208 175.800 0.218 0.000 1.131 125 F CA 1.039 59.127 58.000 0.146 0.000 1.457 125 F CB -0.623 38.456 39.000 0.132 0.000 1.095 125 F HN 0.348 nan 8.300 nan 0.000 0.574 126 G N -1.748 107.267 108.800 0.359 0.000 3.159 126 G HA2 0.046 4.007 3.960 0.003 0.000 0.232 126 G HA3 0.046 4.007 3.960 0.003 0.000 0.232 126 G C 0.108 175.108 174.900 0.166 0.000 1.116 126 G CA -0.210 45.028 45.100 0.230 0.000 0.767 126 G HN 0.001 nan 8.290 nan 0.000 0.547 127 F N 1.704 121.666 119.950 0.021 0.000 2.602 127 F HA 0.176 4.704 4.527 0.003 0.000 0.385 127 F C 1.781 177.577 175.800 -0.008 0.000 1.063 127 F CA 0.136 58.129 58.000 -0.011 0.000 1.233 127 F CB 1.041 40.006 39.000 -0.058 0.000 1.067 127 F HN -0.030 nan 8.300 nan 0.000 0.564 128 K N 2.794 123.191 120.400 -0.005 0.000 2.152 128 K HA -0.197 4.124 4.320 0.003 0.000 0.206 128 K C 1.966 178.603 176.600 0.062 0.000 1.048 128 K CA 1.384 57.675 56.287 0.007 0.000 0.933 128 K CB -0.166 32.304 32.500 -0.049 0.000 0.721 128 K HN 0.711 nan 8.250 nan 0.000 0.447 129 A N 1.085 123.980 122.820 0.126 0.000 2.209 129 A HA 0.008 4.329 4.320 0.003 0.000 0.212 129 A C 0.688 178.314 177.584 0.071 0.000 1.158 129 A CA 0.549 52.651 52.037 0.110 0.000 0.742 129 A CB -0.499 18.599 19.000 0.163 0.000 0.790 129 A HN 0.228 nan 8.150 nan 0.000 0.472 130 L N -5.672 115.598 121.223 0.078 0.000 2.341 130 L HA 0.678 5.019 4.340 0.003 0.000 0.267 130 L C 0.584 177.487 176.870 0.055 0.000 1.009 130 L CA -0.788 54.077 54.840 0.041 0.000 0.819 130 L CB 1.369 43.421 42.059 -0.012 0.000 1.323 130 L HN -0.031 nan 8.230 nan 0.000 0.425 131 R N 1.130 121.661 120.500 0.051 0.000 2.206 131 R HA 0.682 5.024 4.340 0.003 0.000 0.198 131 R C -0.056 176.289 176.300 0.075 0.000 0.986 131 R CA 0.616 56.745 56.100 0.049 0.000 1.029 131 R CB 0.540 30.864 30.300 0.040 0.000 0.966 131 R HN 0.842 nan 8.270 nan 0.000 0.487 132 A N 0.856 123.745 122.820 0.115 0.000 2.605 132 A HA 0.599 4.920 4.320 0.003 0.000 0.294 132 A C -2.081 175.598 177.584 0.158 0.000 1.062 132 A CA -0.623 51.563 52.037 0.248 0.000 0.682 132 A CB 1.692 20.812 19.000 0.199 0.000 1.278 132 A HN 0.048 nan 8.150 nan 0.000 0.410 133 L N 0.786 122.103 121.223 0.156 0.000 2.493 133 L HA 0.770 5.112 4.340 0.003 0.000 0.265 133 L C -0.663 176.081 176.870 -0.209 0.000 0.954 133 L CA -0.103 54.607 54.840 -0.217 0.000 0.844 133 L CB 1.908 43.574 42.059 -0.654 0.000 1.302 133 L HN 0.818 nan 8.230 nan 0.000 0.405 134 R N 4.127 124.607 120.500 -0.033 0.000 2.532 134 R HA 0.548 4.889 4.340 0.003 0.000 0.297 134 R C -1.685 174.667 176.300 0.087 0.000 0.984 134 R CA -0.934 55.228 56.100 0.104 0.000 0.884 134 R CB 1.681 32.030 30.300 0.081 0.000 1.182 134 R HN 0.674 nan 8.270 nan 0.000 0.442 135 L N 4.599 125.910 121.223 0.147 0.000 2.315 135 L HA 0.183 4.524 4.340 0.003 0.000 0.283 135 L C 0.779 177.545 176.870 -0.174 0.000 1.089 135 L CA 0.655 55.394 54.840 -0.168 0.000 0.833 135 L CB 0.975 42.926 42.059 -0.180 0.000 1.170 135 L HN 0.703 nan 8.230 nan 0.000 0.442 136 E N 2.314 122.304 120.200 -0.349 0.000 2.166 136 E HA 0.095 4.446 4.350 0.003 0.000 0.192 136 E C -0.204 176.162 176.600 -0.389 0.000 0.967 136 E CA 0.484 56.632 56.400 -0.421 0.000 0.840 136 E CB 0.422 29.599 29.700 -0.871 0.000 0.795 136 E HN 0.693 nan 8.360 nan 0.000 0.470 137 D N -1.179 119.005 120.400 -0.361 0.000 2.653 137 D HA 0.386 5.028 4.640 0.003 0.000 0.258 137 D C -1.576 174.767 176.300 0.073 0.000 1.252 137 D CA -0.459 53.487 54.000 -0.090 0.000 0.777 137 D CB 1.311 42.086 40.800 -0.041 0.000 1.339 137 D HN -0.152 nan 8.370 nan 0.000 0.422 138 L N 1.278 122.572 121.223 0.117 0.000 2.431 138 L HA 0.499 4.841 4.340 0.003 0.000 0.266 138 L C -0.290 176.508 176.870 -0.120 0.000 0.978 138 L CA -0.898 53.918 54.840 -0.040 0.000 0.822 138 L CB 2.257 44.225 42.059 -0.151 0.000 1.310 138 L HN 0.191 nan 8.230 nan 0.000 0.409 139 R N 4.304 124.508 120.500 -0.494 0.000 2.204 139 R HA 0.364 4.706 4.340 0.003 0.000 0.341 139 R C -0.905 175.183 176.300 -0.353 0.000 1.035 139 R CA -0.634 55.185 56.100 -0.469 0.000 0.887 139 R CB 0.417 30.278 30.300 -0.732 0.000 1.114 139 R HN 0.419 nan 8.270 nan 0.000 0.473 140 I N 7.677 128.047 120.570 -0.333 0.000 2.301 140 I HA 0.266 4.437 4.170 0.003 0.000 0.292 140 I C -1.945 174.024 176.117 -0.248 0.000 1.046 140 I CA -2.952 58.184 61.300 -0.272 0.000 1.282 140 I CB 0.796 38.612 38.000 -0.307 0.000 1.409 140 I HN 0.245 nan 8.210 nan 0.000 0.484 141 P HA 0.228 nan 4.420 nan 0.000 0.274 141 P C -2.223 175.060 177.300 -0.030 0.000 1.231 141 P CA -1.467 61.580 63.100 -0.089 0.000 0.790 141 P CB 0.407 32.081 31.700 -0.044 0.000 0.951 142 P HA -0.229 nan 4.420 nan 0.000 0.216 142 P C 1.470 178.813 177.300 0.071 0.000 1.154 142 P CA 2.390 65.507 63.100 0.027 0.000 0.865 142 P CB -0.497 31.224 31.700 0.036 0.000 0.789 143 A N -2.495 120.373 122.820 0.079 0.000 2.070 143 A HA -0.206 4.115 4.320 0.003 0.000 0.220 143 A C 2.116 179.815 177.584 0.192 0.000 1.159 143 A CA 1.294 53.397 52.037 0.110 0.000 0.656 143 A CB -1.495 17.560 19.000 0.092 0.000 0.800 143 A HN 0.180 nan 8.150 nan 0.000 0.453 144 Y N -0.569 119.760 120.300 0.048 0.000 2.389 144 Y HA 0.063 4.614 4.550 0.003 0.000 0.292 144 Y C 2.253 178.297 175.900 0.240 0.000 1.117 144 Y CA 0.784 58.949 58.100 0.108 0.000 1.195 144 Y CB -0.037 38.444 38.460 0.036 0.000 1.076 144 Y HN 0.034 nan 8.280 nan 0.000 0.548 145 V N 0.819 120.818 119.914 0.141 0.000 2.392 145 V HA -0.305 3.817 4.120 0.003 0.000 0.249 145 V C 2.213 178.422 176.094 0.192 0.000 1.059 145 V CA 1.967 64.340 62.300 0.121 0.000 1.051 145 V CB -0.492 31.385 31.823 0.090 0.000 0.658 145 V HN 0.230 nan 8.190 nan 0.000 0.455 146 K N 0.533 121.011 120.400 0.130 0.000 2.362 146 K HA -0.087 4.235 4.320 0.003 0.000 0.200 146 K C 2.092 178.720 176.600 0.046 0.000 1.046 146 K CA 1.565 57.908 56.287 0.092 0.000 0.952 146 K CB -0.733 31.809 32.500 0.071 0.000 0.753 146 K HN 0.753 nan 8.250 nan 0.000 0.466 147 T N -2.080 112.469 114.554 -0.009 0.000 3.148 147 T HA 0.087 4.438 4.350 0.003 0.000 0.253 147 T C 0.516 174.998 174.700 -0.364 0.000 1.134 147 T CA -0.131 61.847 62.100 -0.202 0.000 1.051 147 T CB -0.233 68.428 68.868 -0.345 0.000 0.959 147 T HN -0.168 nan 8.240 nan 0.000 0.525 148 F N 0.402 120.268 119.950 -0.141 0.000 2.422 148 F HA 0.533 5.062 4.527 0.002 0.000 0.333 148 F C 1.337 177.096 175.800 -0.068 0.000 1.095 148 F CA -1.317 56.614 58.000 -0.116 0.000 1.038 148 F CB 1.636 40.560 39.000 -0.127 0.000 1.156 148 F HN -0.264 nan 8.300 nan 0.000 0.483 149 V N 2.112 122.079 119.914 0.088 0.000 2.358 149 V HA 0.026 4.147 4.120 0.003 0.000 0.246 149 V C 1.351 177.473 176.094 0.047 0.000 1.047 149 V CA 1.490 63.814 62.300 0.039 0.000 1.035 149 V CB -1.323 30.502 31.823 0.003 0.000 0.658 149 V HN 1.151 nan 8.190 nan 0.000 0.452 153 H N -0.815 118.231 119.070 -0.040 0.000 2.089 153 H HA 0.479 5.036 4.556 0.002 0.000 0.206 153 H C 1.026 176.342 175.328 -0.020 0.000 0.872 153 H CA 1.165 57.198 56.048 -0.024 0.000 0.979 153 H CB 0.563 30.313 29.762 -0.021 0.000 1.266 153 H HN 0.292 nan 8.280 nan 0.000 0.389 154 G N 1.221 110.077 108.800 0.092 0.000 2.746 154 G HA2 -0.212 3.749 3.960 0.003 0.000 0.685 154 G HA3 -0.212 3.749 3.960 0.003 0.000 0.685 154 G C 0.801 175.740 174.900 0.064 0.000 1.350 154 G CA -0.035 45.087 45.100 0.036 0.000 0.837 154 G HN 0.202 nan 8.290 nan 0.000 0.564 155 I N 0.297 120.892 120.570 0.042 0.000 2.163 155 I HA -0.261 3.911 4.170 0.003 0.000 0.243 155 I C 2.951 179.111 176.117 0.071 0.000 1.085 155 I CA 2.425 63.758 61.300 0.055 0.000 1.347 155 I CB -0.230 37.791 38.000 0.036 0.000 1.044 155 I HN 0.770 nan 8.210 nan 0.000 0.408 156 Q N 1.083 120.926 119.800 0.073 0.000 2.020 156 Q HA -0.195 4.147 4.340 0.003 0.000 0.202 156 Q C 2.363 178.424 176.000 0.101 0.000 0.982 156 Q CA 2.352 58.211 55.803 0.095 0.000 0.838 156 Q CB -0.115 28.672 28.738 0.082 0.000 0.899 156 Q HN 0.381 nan 8.270 nan 0.000 0.423 157 V N 1.581 121.550 119.914 0.091 0.000 2.343 157 V HA -0.266 3.856 4.120 0.003 0.000 0.247 157 V C 2.411 178.538 176.094 0.054 0.000 1.051 157 V CA 2.281 64.635 62.300 0.090 0.000 1.036 157 V CB -0.851 31.050 31.823 0.131 0.000 0.654 157 V HN 0.518 nan 8.190 nan 0.000 0.451 158 E N 0.375 120.609 120.200 0.057 0.000 2.058 158 E HA -0.264 4.088 4.350 0.003 0.000 0.194 158 E C 2.478 179.087 176.600 0.016 0.000 0.997 158 E CA 1.526 57.945 56.400 0.032 0.000 0.801 158 E CB -0.114 29.639 29.700 0.088 0.000 0.746 158 E HN 0.508 nan 8.360 nan 0.000 0.450 159 R N 0.327 120.832 120.500 0.008 0.000 2.091 159 R HA -0.143 4.198 4.340 0.003 0.000 0.238 159 R C 2.054 178.238 176.300 -0.193 0.000 1.136 159 R CA 1.589 57.613 56.100 -0.128 0.000 0.959 159 R CB -0.223 30.031 30.300 -0.077 0.000 0.856 159 R HN 0.301 nan 8.270 nan 0.000 0.437 160 D N 0.470 120.891 120.400 0.034 0.000 2.117 160 D HA -0.126 4.515 4.640 0.003 0.000 0.197 160 D C 1.774 178.100 176.300 0.042 0.000 0.987 160 D CA 1.175 55.249 54.000 0.123 0.000 0.829 160 D CB -0.037 40.854 40.800 0.151 0.000 0.961 160 D HN 0.164 nan 8.370 nan 0.000 0.460 161 K N 0.218 120.620 120.400 0.003 0.000 2.097 161 K HA 0.003 4.324 4.320 0.003 0.000 0.205 161 K C 2.202 178.793 176.600 -0.015 0.000 1.050 161 K CA 0.469 56.750 56.287 -0.011 0.000 0.938 161 K CB -0.047 32.418 32.500 -0.058 0.000 0.718 161 K HN 0.231 nan 8.250 nan 0.000 0.442 162 L N 0.325 121.523 121.223 -0.041 0.000 2.446 162 L HA 0.028 4.370 4.340 0.003 0.000 0.219 162 L C 0.614 177.416 176.870 -0.113 0.000 1.116 162 L CA 0.050 54.859 54.840 -0.051 0.000 0.844 162 L CB -0.491 41.554 42.059 -0.024 0.000 0.970 162 L HN 0.378 nan 8.230 nan 0.000 0.457 163 N N 1.263 119.858 118.700 -0.174 0.000 2.740 163 N HA -0.184 4.558 4.740 0.003 0.000 0.248 163 N C -0.492 174.804 175.510 -0.357 0.000 1.062 163 N CA 0.388 53.328 53.050 -0.182 0.000 0.704 163 N CB -0.380 38.112 38.487 0.008 0.000 0.968 163 N HN 0.352 nan 8.380 nan 0.000 0.547 164 K N 1.513 121.509 120.400 -0.673 0.000 2.450 164 K HA 0.390 4.712 4.320 0.003 0.000 0.257 164 K C -1.438 174.784 176.600 -0.631 0.000 0.953 164 K CA -0.327 55.682 56.287 -0.464 0.000 0.844 164 K CB 1.021 33.373 32.500 -0.248 0.000 1.103 164 K HN 0.111 nan 8.250 nan 0.000 0.429 165 Y N -0.515 119.795 120.300 0.016 0.000 2.553 165 Y HA 0.441 4.992 4.550 0.002 0.000 0.347 165 Y C 0.996 176.906 175.900 0.015 0.000 1.019 165 Y CA -0.831 57.281 58.100 0.019 0.000 1.032 165 Y CB 2.563 41.034 38.460 0.018 0.000 1.284 165 Y HN 0.746 nan 8.280 nan 0.000 0.466 166 G N 1.531 110.443 108.800 0.187 0.000 2.141 166 G HA2 -0.179 3.783 3.960 0.003 0.000 0.242 166 G HA3 -0.179 3.783 3.960 0.003 0.000 0.242 166 G C -0.255 174.689 174.900 0.073 0.000 0.982 166 G CA 0.179 45.346 45.100 0.111 0.000 0.662 166 G HN 0.921 nan 8.290 nan 0.000 0.527 167 R N -1.581 118.958 120.500 0.065 0.000 2.741 167 R HA 0.625 4.967 4.340 0.003 0.000 0.276 167 R C 0.326 176.651 176.300 0.042 0.000 1.028 167 R CA -0.523 55.605 56.100 0.048 0.000 0.865 167 R CB 0.089 30.409 30.300 0.034 0.000 1.268 167 R HN 1.016 nan 8.270 nan 0.000 0.475 168 G N 1.342 110.168 108.800 0.044 0.000 2.544 168 G HA2 0.369 4.331 3.960 0.003 0.000 0.242 168 G HA3 0.369 4.331 3.960 0.003 0.000 0.242 168 G C -0.125 174.793 174.900 0.029 0.000 1.247 168 G CA -0.851 44.271 45.100 0.036 0.000 0.840 168 G HN 0.383 nan 8.290 nan 0.000 0.578 169 L N 0.527 121.768 121.223 0.029 0.000 2.395 169 L HA 0.399 4.741 4.340 0.003 0.000 0.269 169 L C 0.301 177.218 176.870 0.079 0.000 1.133 169 L CA -0.435 54.437 54.840 0.053 0.000 0.812 169 L CB 0.940 43.089 42.059 0.151 0.000 1.125 169 L HN 0.206 nan 8.230 nan 0.000 0.452 170 L N 1.397 122.665 121.223 0.075 0.000 2.346 170 L HA 0.741 5.083 4.340 0.003 0.000 0.276 170 L C 0.149 177.103 176.870 0.139 0.000 1.006 170 L CA -0.301 54.613 54.840 0.122 0.000 0.817 170 L CB 1.911 44.019 42.059 0.082 0.000 1.272 170 L HN 0.738 nan 8.230 nan 0.000 0.421 171 G N 0.738 109.638 108.800 0.168 0.000 2.766 171 G HA2 0.637 4.598 3.960 0.003 0.000 0.288 171 G HA3 0.637 4.598 3.960 0.003 0.000 0.288 171 G C -1.710 173.240 174.900 0.083 0.000 1.408 171 G CA -0.435 44.736 45.100 0.119 0.000 0.852 171 G HN 0.445 nan 8.290 nan 0.000 0.487 172 S N -1.169 114.527 115.700 -0.006 0.000 2.563 172 S HA 0.591 5.063 4.470 0.003 0.000 0.279 172 S C -0.739 173.831 174.600 -0.050 0.000 1.155 172 S CA -0.505 57.703 58.200 0.013 0.000 0.928 172 S CB 1.422 64.649 63.200 0.045 0.000 1.107 172 S HN 0.732 nan 8.310 nan 0.000 0.462 173 T N 5.516 120.060 114.554 -0.017 0.000 2.817 173 T HA 0.385 4.736 4.350 0.003 0.000 0.293 173 T C 0.429 175.123 174.700 -0.011 0.000 0.964 173 T CA -0.501 61.593 62.100 -0.011 0.000 1.085 173 T CB 0.121 69.009 68.868 0.033 0.000 0.921 173 T HN 0.547 nan 8.240 nan 0.000 0.502 174 I N 3.935 124.482 120.570 -0.038 0.000 2.648 174 I HA 0.198 4.370 4.170 0.003 0.000 0.284 174 I C 0.675 176.745 176.117 -0.079 0.000 1.153 174 I CA 0.121 61.329 61.300 -0.154 0.000 1.426 174 I CB -0.117 37.556 38.000 -0.545 0.000 1.381 174 I HN 0.446 nan 8.210 nan 0.000 0.571 175 K N 6.413 126.771 120.400 -0.070 0.000 2.443 175 K HA 0.563 4.885 4.320 0.003 0.000 0.251 175 K C -2.429 174.155 176.600 -0.026 0.000 0.972 175 K CA -1.704 54.575 56.287 -0.013 0.000 0.833 175 K CB 1.431 33.943 32.500 0.020 0.000 1.317 175 K HN 0.271 nan 8.250 nan 0.000 0.441 176 P HA 0.098 nan 4.420 nan 0.000 0.268 176 P C 0.336 177.650 177.300 0.024 0.000 1.208 176 P CA -0.073 63.028 63.100 0.001 0.000 0.777 176 P CB 0.814 32.499 31.700 -0.025 0.000 0.875 177 K N 0.390 120.808 120.400 0.029 0.000 2.001 177 K HA -0.098 4.223 4.320 0.003 0.000 0.214 177 K C 0.797 177.450 176.600 0.088 0.000 1.050 177 K CA 1.306 57.633 56.287 0.065 0.000 0.934 177 K CB -0.329 32.197 32.500 0.042 0.000 0.718 177 K HN 0.395 nan 8.250 nan 0.000 0.443 178 L N -2.145 119.056 121.223 -0.037 0.000 2.301 178 L HA 0.432 4.773 4.340 0.003 0.000 0.264 178 L C 0.861 177.388 176.870 -0.571 0.000 1.016 178 L CA -0.298 54.380 54.840 -0.270 0.000 0.821 178 L CB 2.162 44.102 42.059 -0.199 0.000 1.346 178 L HN 0.486 nan 8.230 nan 0.000 0.429 179 G N 0.783 108.774 108.800 -1.349 0.000 2.278 179 G HA2 -0.183 3.778 3.960 0.003 0.000 0.210 179 G HA3 -0.183 3.778 3.960 0.003 0.000 0.210 179 G C -0.062 174.649 174.900 -0.315 0.000 1.000 179 G CA -0.574 44.036 45.100 -0.816 0.000 0.635 179 G HN 0.316 nan 8.290 nan 0.000 0.495 180 L N 2.541 123.718 121.223 -0.076 0.000 2.417 180 L HA 0.514 4.855 4.340 0.003 0.000 0.268 180 L C 1.556 178.613 176.870 0.312 0.000 1.158 180 L CA 0.146 55.080 54.840 0.157 0.000 0.819 180 L CB 1.291 43.499 42.059 0.248 0.000 1.112 180 L HN 0.521 nan 8.230 nan 0.000 0.458 181 S N 1.761 117.589 115.700 0.214 0.000 2.614 181 S HA 0.303 4.775 4.470 0.003 0.000 0.265 181 S C 1.079 175.784 174.600 0.176 0.000 1.303 181 S CA -0.171 58.142 58.200 0.188 0.000 1.000 181 S CB 1.559 64.810 63.200 0.085 0.000 0.935 181 S HN 0.702 nan 8.310 nan 0.000 0.551 182 A N 1.474 124.373 122.820 0.130 0.000 1.908 182 A HA -0.146 4.175 4.320 0.003 0.000 0.218 182 A C 2.113 179.677 177.584 -0.034 0.000 1.181 182 A CA 2.218 54.349 52.037 0.156 0.000 0.627 182 A CB -1.105 18.074 19.000 0.298 0.000 0.818 182 A HN 0.944 nan 8.150 nan 0.000 0.445 183 K N 0.058 120.221 120.400 -0.396 0.000 2.057 183 K HA -0.101 4.221 4.320 0.003 0.000 0.206 183 K C 1.681 178.095 176.600 -0.310 0.000 1.050 183 K CA 1.765 57.552 56.287 -0.832 0.000 0.935 183 K CB -0.288 31.730 32.500 -0.803 0.000 0.715 183 K HN 0.408 nan 8.250 nan 0.000 0.439 184 N N -0.315 118.315 118.700 -0.115 0.000 2.166 184 N HA -0.159 4.583 4.740 0.003 0.000 0.186 184 N C 1.555 177.082 175.510 0.029 0.000 1.019 184 N CA 1.108 54.144 53.050 -0.024 0.000 0.856 184 N CB -0.407 38.088 38.487 0.012 0.000 0.993 184 N HN 0.249 nan 8.380 nan 0.000 0.426 185 Y N 1.206 121.495 120.300 -0.019 0.000 2.128 185 Y HA -0.164 4.387 4.550 0.002 0.000 0.284 185 Y C 2.449 178.343 175.900 -0.010 0.000 1.154 185 Y CA 1.974 60.085 58.100 0.018 0.000 1.149 185 Y CB -0.616 37.883 38.460 0.065 0.000 0.976 185 Y HN 0.090 nan 8.280 nan 0.000 0.505 186 G N -0.841 108.049 108.800 0.149 0.000 2.421 186 G HA2 -0.244 3.717 3.960 0.003 0.000 0.217 186 G HA3 -0.244 3.717 3.960 0.003 0.000 0.217 186 G C 1.710 176.656 174.900 0.078 0.000 1.143 186 G CA 0.679 45.841 45.100 0.103 0.000 0.784 186 G HN 0.331 nan 8.290 nan 0.000 0.541 187 R N 0.603 121.124 120.500 0.034 0.000 2.080 187 R HA -0.042 4.300 4.340 0.003 0.000 0.236 187 R C 2.799 179.140 176.300 0.068 0.000 1.137 187 R CA 1.729 57.870 56.100 0.068 0.000 0.943 187 R CB -0.468 29.839 30.300 0.013 0.000 0.846 187 R HN 0.248 nan 8.270 nan 0.000 0.431 188 A N 0.318 123.132 122.820 -0.010 0.000 1.902 188 A HA -0.101 4.220 4.320 0.003 0.000 0.217 188 A C 2.311 179.866 177.584 -0.048 0.000 1.181 188 A CA 1.639 53.643 52.037 -0.055 0.000 0.623 188 A CB -0.569 18.350 19.000 -0.136 0.000 0.818 188 A HN 0.254 nan 8.150 nan 0.000 0.443 189 V N -1.125 118.769 119.914 -0.034 0.000 2.261 189 V HA -0.299 3.822 4.120 0.003 0.000 0.246 189 V C 2.373 178.495 176.094 0.047 0.000 1.047 189 V CA 2.237 64.538 62.300 0.002 0.000 1.015 189 V CB -1.104 30.696 31.823 -0.038 0.000 0.642 189 V HN 0.739 nan 8.190 nan 0.000 0.446 190 Y N 1.550 121.837 120.300 -0.021 0.000 2.114 190 Y HA -0.265 4.286 4.550 0.002 0.000 0.282 190 Y C 2.575 178.471 175.900 -0.008 0.000 1.165 190 Y CA 2.110 60.205 58.100 -0.007 0.000 1.148 190 Y CB -0.446 38.017 38.460 0.005 0.000 0.972 190 Y HN 0.294 nan 8.280 nan 0.000 0.504 191 E N -0.450 119.544 120.200 -0.343 0.000 2.110 191 E HA -0.214 4.137 4.350 0.003 0.000 0.193 191 E C 2.494 178.933 176.600 -0.269 0.000 0.988 191 E CA 1.432 57.583 56.400 -0.416 0.000 0.804 191 E CB -0.930 28.660 29.700 -0.183 0.000 0.745 191 E HN 0.565 nan 8.360 nan 0.000 0.458 192 C N 0.630 119.839 119.300 -0.152 0.000 2.462 192 C HA -0.056 4.406 4.460 0.003 0.000 0.278 192 C C 2.890 177.820 174.990 -0.101 0.000 1.253 192 C CA 0.308 59.268 59.018 -0.097 0.000 1.713 192 C CB -1.126 26.586 27.740 -0.046 0.000 2.049 192 C HN 0.359 nan 8.230 nan 0.000 0.477 193 L N 1.270 122.440 121.223 -0.088 0.000 2.083 193 L HA -0.163 4.179 4.340 0.003 0.000 0.209 193 L C 2.899 179.714 176.870 -0.091 0.000 1.083 193 L CA 1.813 56.614 54.840 -0.065 0.000 0.752 193 L CB -0.733 41.322 42.059 -0.008 0.000 0.899 193 L HN 0.486 nan 8.230 nan 0.000 0.433 194 R N 0.390 120.788 120.500 -0.169 0.000 2.189 194 R HA -0.055 4.287 4.340 0.003 0.000 0.223 194 R C 1.900 178.124 176.300 -0.128 0.000 1.092 194 R CA 1.279 57.281 56.100 -0.162 0.000 0.989 194 R CB -0.638 29.451 30.300 -0.350 0.000 0.876 194 R HN 0.248 nan 8.270 nan 0.000 0.457 195 G N -0.730 107.987 108.800 -0.137 0.000 2.880 195 G HA2 0.258 4.220 3.960 0.003 0.000 0.209 195 G HA3 0.258 4.220 3.960 0.003 0.000 0.209 195 G C 0.886 175.738 174.900 -0.080 0.000 1.157 195 G CA 0.295 45.331 45.100 -0.106 0.000 0.779 195 G HN 0.576 nan 8.290 nan 0.000 0.539 196 G N -0.720 108.036 108.800 -0.073 0.000 2.613 196 G HA2 -0.145 3.817 3.960 0.003 0.000 0.199 196 G HA3 -0.145 3.817 3.960 0.003 0.000 0.199 196 G C 0.276 175.136 174.900 -0.067 0.000 0.991 196 G CA -0.431 44.632 45.100 -0.061 0.000 0.756 196 G HN 0.286 nan 8.290 nan 0.000 0.515 197 L N 1.683 122.865 121.223 -0.068 0.000 2.397 197 L HA 0.324 4.666 4.340 0.003 0.000 0.271 197 L C 1.021 177.817 176.870 -0.123 0.000 1.148 197 L CA -0.581 54.221 54.840 -0.064 0.000 0.825 197 L CB 0.629 42.669 42.059 -0.031 0.000 1.117 197 L HN 0.021 nan 8.230 nan 0.000 0.456 198 D N 1.715 121.993 120.400 -0.203 0.000 2.162 198 D HA 0.016 4.658 4.640 0.003 0.000 0.203 198 D C -0.068 175.860 176.300 -0.620 0.000 0.967 198 D CA 1.589 55.301 54.000 -0.480 0.000 0.840 198 D CB 0.265 40.654 40.800 -0.685 0.000 0.972 198 D HN 0.157 nan 8.370 nan 0.000 0.482 199 F N -0.242 119.685 119.950 -0.038 0.000 2.599 199 F HA 0.312 4.840 4.527 0.002 0.000 0.311 199 F C 0.623 176.286 175.800 -0.228 0.000 1.076 199 F CA -1.028 56.889 58.000 -0.139 0.000 0.937 199 F CB 1.805 40.697 39.000 -0.181 0.000 1.282 199 F HN -0.335 nan 8.300 nan 0.000 0.460 203 D N 1.168 121.679 120.400 0.186 0.000 2.400 203 D HA -0.025 4.617 4.640 0.003 0.000 0.238 203 D C 1.557 177.827 176.300 -0.048 0.000 1.157 203 D CA 0.070 54.107 54.000 0.060 0.000 0.889 203 D CB 1.040 41.898 40.800 0.096 0.000 1.199 203 D HN 0.416 nan 8.370 nan 0.000 0.436 204 E N 2.476 122.519 120.200 -0.261 0.000 2.171 204 E HA -0.276 4.075 4.350 0.003 0.000 0.197 204 E C 0.705 177.205 176.600 -0.166 0.000 0.997 204 E CA 1.340 57.489 56.400 -0.418 0.000 0.810 204 E CB -0.356 28.779 29.700 -0.941 0.000 0.738 204 E HN 0.503 nan 8.360 nan 0.000 0.467 205 N N 0.868 119.526 118.700 -0.070 0.000 2.280 205 N HA 0.009 4.750 4.740 0.003 0.000 0.192 205 N C 0.098 175.646 175.510 0.064 0.000 1.109 205 N CA -0.066 52.982 53.050 -0.003 0.000 0.855 205 N CB 0.125 38.621 38.487 0.016 0.000 0.974 205 N HN -0.045 nan 8.380 nan 0.000 0.482 206 V N 2.043 122.008 119.914 0.086 0.000 2.387 206 V HA 0.159 4.280 4.120 0.003 0.000 0.260 206 V C 0.290 176.427 176.094 0.070 0.000 1.054 206 V CA -0.079 62.294 62.300 0.122 0.000 0.967 206 V CB -0.524 31.387 31.823 0.147 0.000 1.036 206 V HN 0.310 nan 8.190 nan 0.000 0.481 207 N N 2.624 121.350 118.700 0.043 0.000 3.039 207 N HA 0.229 4.970 4.740 0.003 0.000 0.188 207 N C -0.144 175.393 175.510 0.044 0.000 1.310 207 N CA -0.305 52.765 53.050 0.033 0.000 1.111 207 N CB 0.555 39.038 38.487 -0.006 0.000 1.311 207 N HN 0.498 nan 8.380 nan 0.000 0.490 208 S N 0.351 116.049 115.700 -0.003 0.000 2.776 208 S HA 0.431 4.903 4.470 0.003 0.000 0.284 208 S C -1.758 172.763 174.600 -0.132 0.000 1.160 208 S CA -0.421 57.781 58.200 0.003 0.000 1.051 208 S CB 0.988 64.300 63.200 0.187 0.000 1.037 208 S HN 0.234 nan 8.310 nan 0.000 0.485 209 Q N 3.510 123.106 119.800 -0.340 0.000 2.484 209 Q HA 0.499 4.841 4.340 0.003 0.000 0.285 209 Q C -2.046 173.682 176.000 -0.454 0.000 1.097 209 Q CA -1.941 53.589 55.803 -0.455 0.000 0.802 209 Q CB 1.642 29.928 28.738 -0.754 0.000 1.444 209 Q HN 0.258 nan 8.270 nan 0.000 0.429 210 P HA -0.199 nan 4.420 nan 0.000 0.216 210 P C 0.580 177.837 177.300 -0.071 0.000 1.150 210 P CA 1.410 64.450 63.100 -0.101 0.000 0.843 210 P CB 0.019 31.727 31.700 0.014 0.000 0.787 211 F N -2.485 117.481 119.950 0.027 0.000 2.407 211 F HA 0.226 4.754 4.527 0.003 0.000 0.299 211 F C 1.019 176.838 175.800 0.032 0.000 1.097 211 F CA 0.235 58.254 58.000 0.031 0.000 1.422 211 F CB -0.581 38.442 39.000 0.040 0.000 1.067 211 F HN -0.171 nan 8.300 nan 0.000 0.539 212 M N 1.337 120.724 119.600 -0.355 0.000 2.387 212 M HA 0.296 4.778 4.480 0.003 0.000 0.215 212 M C -1.394 174.754 176.300 -0.253 0.000 0.973 212 M CA -0.517 54.678 55.300 -0.176 0.000 0.924 212 M CB 0.883 33.487 32.600 0.007 0.000 2.471 212 M HN -0.186 nan 8.290 nan 0.000 0.445 213 R N 3.595 124.002 120.500 -0.153 0.000 2.539 213 R HA 0.209 4.551 4.340 0.003 0.000 0.275 213 R C 1.119 177.342 176.300 -0.128 0.000 1.077 213 R CA -0.071 55.940 56.100 -0.149 0.000 1.097 213 R CB 0.386 30.571 30.300 -0.192 0.000 1.018 213 R HN 0.937 nan 8.270 nan 0.000 0.483 214 W N 3.800 124.999 121.300 -0.168 0.000 2.358 214 W HA -0.107 4.554 4.660 0.002 0.000 0.303 214 W C 1.182 177.537 176.519 -0.274 0.000 1.208 214 W CA 0.600 57.827 57.345 -0.197 0.000 1.274 214 W CB -0.493 28.770 29.460 -0.328 0.000 1.138 214 W HN 0.549 nan 8.180 nan 0.000 0.515 215 R N 1.036 120.761 120.500 -1.291 0.000 2.092 215 R HA -0.129 4.213 4.340 0.003 0.000 0.231 215 R C 1.860 177.899 176.300 -0.434 0.000 1.119 215 R CA 1.915 57.294 56.100 -1.201 0.000 0.970 215 R CB -0.354 29.014 30.300 -1.553 0.000 0.864 215 R HN -0.024 nan 8.270 nan 0.000 0.440 216 D N 0.106 120.317 120.400 -0.315 0.000 2.104 216 D HA -0.230 4.412 4.640 0.003 0.000 0.194 216 D C 1.853 178.218 176.300 0.108 0.000 0.994 216 D CA 1.197 55.142 54.000 -0.092 0.000 0.830 216 D CB -0.260 40.547 40.800 0.010 0.000 0.959 216 D HN 0.246 nan 8.370 nan 0.000 0.452 217 R N -0.260 120.334 120.500 0.157 0.000 2.083 217 R HA -0.160 4.182 4.340 0.003 0.000 0.237 217 R C 2.343 178.838 176.300 0.325 0.000 1.137 217 R CA 1.147 57.397 56.100 0.250 0.000 0.951 217 R CB -0.379 30.020 30.300 0.166 0.000 0.851 217 R HN 0.042 nan 8.270 nan 0.000 0.434 218 F N 0.684 120.671 119.950 0.062 0.000 2.126 218 F HA -0.187 4.341 4.527 0.002 0.000 0.299 218 F C 2.112 177.926 175.800 0.025 0.000 1.096 218 F CA 1.015 59.067 58.000 0.088 0.000 1.255 218 F CB -0.672 38.430 39.000 0.170 0.000 0.997 218 F HN 0.065 nan 8.300 nan 0.000 0.479 219 L N -1.625 119.681 121.223 0.140 0.000 2.044 219 L HA -0.165 4.177 4.340 0.003 0.000 0.205 219 L C 2.262 179.091 176.870 -0.068 0.000 1.075 219 L CA 1.497 56.312 54.840 -0.041 0.000 0.747 219 L CB -0.920 40.998 42.059 -0.235 0.000 0.903 219 L HN -0.047 nan 8.230 nan 0.000 0.435 220 F N -1.495 118.486 119.950 0.051 0.000 2.186 220 F HA -0.166 4.363 4.527 0.003 0.000 0.299 220 F C 2.399 178.206 175.800 0.011 0.000 1.090 220 F CA 1.056 59.077 58.000 0.035 0.000 1.307 220 F CB -1.027 38.000 39.000 0.046 0.000 1.019 220 F HN -0.192 nan 8.300 nan 0.000 0.489 221 V N -0.077 119.934 119.914 0.162 0.000 2.343 221 V HA -0.312 3.809 4.120 0.003 0.000 0.247 221 V C 2.607 178.670 176.094 -0.052 0.000 1.051 221 V CA 1.698 63.989 62.300 -0.016 0.000 1.036 221 V CB -1.354 30.356 31.823 -0.189 0.000 0.654 221 V HN 0.353 nan 8.190 nan 0.000 0.451 222 A N -0.521 122.281 122.820 -0.030 0.000 1.892 222 A HA -0.324 3.997 4.320 0.003 0.000 0.218 222 A C 2.294 179.845 177.584 -0.055 0.000 1.188 222 A CA 2.262 54.240 52.037 -0.099 0.000 0.631 222 A CB -0.584 18.444 19.000 0.047 0.000 0.822 222 A HN 0.628 nan 8.150 nan 0.000 0.447 223 E N -0.343 119.902 120.200 0.074 0.000 2.058 223 E HA -0.155 4.196 4.350 0.003 0.000 0.194 223 E C 2.219 178.859 176.600 0.067 0.000 0.997 223 E CA 1.065 57.534 56.400 0.116 0.000 0.801 223 E CB -0.258 29.514 29.700 0.119 0.000 0.746 223 E HN 0.557 nan 8.360 nan 0.000 0.450 224 A N 1.086 123.938 122.820 0.053 0.000 1.877 224 A HA -0.188 4.133 4.320 0.003 0.000 0.216 224 A C 2.167 179.798 177.584 0.078 0.000 1.186 224 A CA 1.435 53.520 52.037 0.080 0.000 0.620 224 A CB -0.694 18.369 19.000 0.105 0.000 0.822 224 A HN 0.316 nan 8.150 nan 0.000 0.443 225 I N -1.790 118.752 120.570 -0.047 0.000 2.163 225 I HA -0.312 3.860 4.170 0.003 0.000 0.243 225 I C 2.380 178.463 176.117 -0.057 0.000 1.085 225 I CA 1.608 62.837 61.300 -0.118 0.000 1.347 225 I CB -0.396 37.410 38.000 -0.323 0.000 1.044 225 I HN 0.406 nan 8.210 nan 0.000 0.408 226 Y N 0.510 120.849 120.300 0.064 0.000 2.314 226 Y HA -0.153 4.399 4.550 0.003 0.000 0.293 226 Y C 2.492 178.416 175.900 0.040 0.000 1.129 226 Y CA 0.897 59.024 58.100 0.046 0.000 1.201 226 Y CB -0.685 37.794 38.460 0.031 0.000 0.999 226 Y HN 0.086 nan 8.280 nan 0.000 0.541 227 K N 0.321 120.818 120.400 0.160 0.000 2.002 227 K HA -0.166 4.155 4.320 0.003 0.000 0.209 227 K C 2.320 179.031 176.600 0.185 0.000 1.048 227 K CA 1.309 57.640 56.287 0.074 0.000 0.930 227 K CB -0.285 32.116 32.500 -0.165 0.000 0.714 227 K HN 0.210 nan 8.250 nan 0.000 0.438 228 A N 1.013 123.998 122.820 0.275 0.000 1.902 228 A HA -0.245 4.077 4.320 0.003 0.000 0.217 228 A C 2.105 179.772 177.584 0.138 0.000 1.181 228 A CA 1.765 53.953 52.037 0.253 0.000 0.623 228 A CB -0.667 18.447 19.000 0.191 0.000 0.818 228 A HN 0.582 nan 8.150 nan 0.000 0.443 229 Q N -0.545 119.330 119.800 0.125 0.000 2.050 229 Q HA -0.132 4.210 4.340 0.003 0.000 0.202 229 Q C 2.182 178.240 176.000 0.097 0.000 0.980 229 Q CA 1.771 57.636 55.803 0.103 0.000 0.840 229 Q CB -0.370 28.453 28.738 0.141 0.000 0.898 229 Q HN 0.597 nan 8.270 nan 0.000 0.424 230 A N 0.582 123.469 122.820 0.112 0.000 1.933 230 A HA -0.242 4.080 4.320 0.003 0.000 0.218 230 A C 1.886 179.514 177.584 0.074 0.000 1.175 230 A CA 1.678 53.765 52.037 0.082 0.000 0.628 230 A CB -0.646 18.399 19.000 0.075 0.000 0.814 230 A HN 0.634 nan 8.150 nan 0.000 0.444 231 E N -0.501 119.757 120.200 0.098 0.000 2.072 231 E HA -0.154 4.197 4.350 0.003 0.000 0.190 231 E C 2.008 178.647 176.600 0.065 0.000 0.982 231 E CA 1.760 58.217 56.400 0.095 0.000 0.803 231 E CB -0.056 29.739 29.700 0.157 0.000 0.755 231 E HN 0.723 nan 8.360 nan 0.000 0.453 232 T N -3.940 110.648 114.554 0.057 0.000 3.037 232 T HA 0.240 4.591 4.350 0.003 0.000 0.252 232 T C 1.541 176.258 174.700 0.027 0.000 1.073 232 T CA 0.619 62.737 62.100 0.031 0.000 1.091 232 T CB 0.499 69.376 68.868 0.014 0.000 0.935 232 T HN 0.327 nan 8.240 nan 0.000 0.488 233 G N 1.201 110.021 108.800 0.034 0.000 2.162 233 G HA2 -0.227 3.734 3.960 0.003 0.000 0.260 233 G HA3 -0.227 3.734 3.960 0.003 0.000 0.260 233 G C -0.252 174.660 174.900 0.020 0.000 0.976 233 G CA 0.293 45.411 45.100 0.029 0.000 0.655 233 G HN 0.675 nan 8.290 nan 0.000 0.533 234 E N -0.522 119.685 120.200 0.011 0.000 2.195 234 E HA 0.519 4.871 4.350 0.003 0.000 0.271 234 E C 0.307 176.899 176.600 -0.014 0.000 0.923 234 E CA -1.060 55.334 56.400 -0.011 0.000 0.790 234 E CB 2.428 32.107 29.700 -0.034 0.000 1.155 234 E HN 0.065 nan 8.360 nan 0.000 0.402 235 V N 4.034 123.932 119.914 -0.026 0.000 2.557 235 V HA -0.033 4.088 4.120 0.003 0.000 0.301 235 V C 0.251 176.300 176.094 -0.076 0.000 1.026 235 V CA 0.553 62.840 62.300 -0.022 0.000 1.137 235 V CB -0.100 31.711 31.823 -0.019 0.000 0.917 235 V HN 0.512 nan 8.190 nan 0.000 0.484 236 K N 3.261 123.641 120.400 -0.034 0.000 2.340 236 K HA 0.843 5.164 4.320 0.003 0.000 0.244 236 K C 0.033 176.647 176.600 0.023 0.000 0.973 236 K CA -0.426 55.824 56.287 -0.061 0.000 0.828 236 K CB 2.425 34.913 32.500 -0.020 0.000 1.226 236 K HN 0.831 nan 8.250 nan 0.000 0.437 237 G N 0.135 109.002 108.800 0.111 0.000 2.692 237 G HA2 0.382 4.344 3.960 0.003 0.000 0.291 237 G HA3 0.382 4.344 3.960 0.003 0.000 0.291 237 G C -1.937 173.160 174.900 0.328 0.000 1.423 237 G CA -0.301 44.975 45.100 0.295 0.000 0.843 237 G HN 0.561 nan 8.290 nan 0.000 0.486 238 H N 0.430 119.567 119.070 0.112 0.000 2.934 238 H HA 0.318 4.875 4.556 0.002 0.000 0.340 238 H C -1.091 174.244 175.328 0.012 0.000 1.008 238 H CA -0.581 55.459 56.048 -0.014 0.000 1.317 238 H CB 1.287 31.031 29.762 -0.030 0.000 1.670 238 H HN 0.384 nan 8.280 nan 0.000 0.516 239 Y N 5.548 125.589 120.300 -0.431 0.000 2.730 239 Y HA 0.100 4.652 4.550 0.002 0.000 0.354 239 Y C 0.657 176.393 175.900 -0.273 0.000 1.139 239 Y CA -0.518 57.376 58.100 -0.344 0.000 1.516 239 Y CB -0.668 37.544 38.460 -0.413 0.000 1.204 239 Y HN 0.327 nan 8.280 nan 0.000 0.520 240 L N 3.868 125.080 121.223 -0.019 0.000 2.319 240 L HA 0.189 4.530 4.340 0.003 0.000 0.280 240 L C 0.626 177.472 176.870 -0.040 0.000 1.099 240 L CA -0.070 54.670 54.840 -0.167 0.000 0.828 240 L CB 0.464 42.088 42.059 -0.725 0.000 1.150 240 L HN 0.621 nan 8.230 nan 0.000 0.442 241 N N 1.930 120.680 118.700 0.083 0.000 2.420 241 N HA 0.166 4.907 4.740 0.003 0.000 0.262 241 N C 0.596 176.225 175.510 0.199 0.000 1.144 241 N CA -0.100 53.034 53.050 0.140 0.000 0.952 241 N CB 1.045 39.602 38.487 0.117 0.000 1.081 241 N HN 0.773 nan 8.380 nan 0.000 0.480 242 A N 2.676 125.578 122.820 0.137 0.000 2.238 242 A HA 0.065 4.386 4.320 0.003 0.000 0.210 242 A C 0.690 178.288 177.584 0.023 0.000 1.179 242 A CA 0.005 52.070 52.037 0.047 0.000 0.827 242 A CB 0.057 19.055 19.000 -0.004 0.000 0.856 242 A HN 0.580 nan 8.150 nan 0.000 0.488 243 T N 1.873 116.498 114.554 0.119 0.000 2.866 243 T HA 0.428 4.779 4.350 0.003 0.000 0.293 243 T C 0.219 174.913 174.700 -0.009 0.000 1.005 243 T CA 0.932 63.100 62.100 0.113 0.000 1.162 243 T CB 0.517 69.393 68.868 0.013 0.000 0.968 243 T HN 0.701 nan 8.240 nan 0.000 0.530 244 A N 2.571 125.380 122.820 -0.019 0.000 2.583 244 A HA 0.814 5.136 4.320 0.003 0.000 0.289 244 A C 1.323 178.877 177.584 -0.050 0.000 1.151 244 A CA -0.310 51.680 52.037 -0.078 0.000 0.695 244 A CB 0.679 19.585 19.000 -0.157 0.000 1.290 244 A HN 0.747 nan 8.150 nan 0.000 0.419 245 G N -0.707 108.058 108.800 -0.058 0.000 2.448 245 G HA2 0.326 4.288 3.960 0.003 0.000 0.218 245 G HA3 0.326 4.288 3.960 0.003 0.000 0.218 245 G C 0.684 175.561 174.900 -0.039 0.000 1.135 245 G CA 1.802 46.877 45.100 -0.042 0.000 0.784 245 G HN 1.628 nan 8.290 nan 0.000 0.543 246 T N -4.228 110.294 114.554 -0.053 0.000 2.903 246 T HA 0.306 4.658 4.350 0.003 0.000 0.299 246 T C 0.902 175.560 174.700 -0.069 0.000 1.093 246 T CA -0.282 61.787 62.100 -0.050 0.000 1.002 246 T CB 1.395 70.234 68.868 -0.048 0.000 1.127 246 T HN -0.067 nan 8.240 nan 0.000 0.488 247 C N 0.978 120.241 119.300 -0.061 0.000 2.413 247 C HA -0.039 4.422 4.460 0.003 0.000 0.277 247 C C 2.602 177.529 174.990 -0.105 0.000 1.265 247 C CA 0.980 59.950 59.018 -0.080 0.000 1.752 247 C CB -1.337 26.368 27.740 -0.058 0.000 1.998 247 C HN 1.021 nan 8.230 nan 0.000 0.489 248 E N 1.000 121.149 120.200 -0.086 0.000 2.038 248 E HA -0.167 4.184 4.350 0.003 0.000 0.195 248 E C 2.218 178.742 176.600 -0.127 0.000 1.000 248 E CA 1.149 57.495 56.400 -0.090 0.000 0.803 248 E CB -0.336 29.329 29.700 -0.058 0.000 0.750 248 E HN 0.540 nan 8.360 nan 0.000 0.448 249 E N 0.147 120.265 120.200 -0.137 0.000 2.077 249 E HA -0.183 4.169 4.350 0.003 0.000 0.193 249 E C 2.061 178.473 176.600 -0.313 0.000 0.989 249 E CA 0.867 57.142 56.400 -0.207 0.000 0.800 249 E CB -0.312 29.279 29.700 -0.182 0.000 0.746 249 E HN 0.325 nan 8.360 nan 0.000 0.452 250 M N -0.177 119.274 119.600 -0.247 0.000 2.080 250 M HA -0.205 4.277 4.480 0.003 0.000 0.260 250 M C 1.964 178.077 176.300 -0.312 0.000 1.068 250 M CA 1.421 56.564 55.300 -0.261 0.000 1.109 250 M CB 0.003 32.487 32.600 -0.193 0.000 1.342 250 M HN 0.034 nan 8.290 nan 0.000 0.405 251 M N 0.007 119.432 119.600 -0.292 0.000 2.175 251 M HA -0.163 4.318 4.480 0.003 0.000 0.264 251 M C 1.952 178.053 176.300 -0.332 0.000 1.063 251 M CA 1.650 56.737 55.300 -0.355 0.000 1.119 251 M CB -1.172 31.264 32.600 -0.273 0.000 1.377 251 M HN 0.262 nan 8.290 nan 0.000 0.415 252 K N -0.042 120.196 120.400 -0.270 0.000 2.032 252 K HA -0.159 4.162 4.320 0.003 0.000 0.209 252 K C 2.136 178.548 176.600 -0.313 0.000 1.048 252 K CA 1.499 57.659 56.287 -0.212 0.000 0.927 252 K CB -0.039 32.373 32.500 -0.147 0.000 0.712 252 K HN 0.280 nan 8.250 nan 0.000 0.441 253 R N -0.108 120.001 120.500 -0.651 0.000 2.081 253 R HA -0.098 4.243 4.340 0.003 0.000 0.235 253 R C 2.377 178.624 176.300 -0.089 0.000 1.131 253 R CA 1.302 56.956 56.100 -0.744 0.000 0.960 253 R CB -0.374 29.406 30.300 -0.868 0.000 0.856 253 R HN 0.189 nan 8.270 nan 0.000 0.436 254 A N 1.187 123.905 122.820 -0.171 0.000 1.902 254 A HA -0.057 4.265 4.320 0.003 0.000 0.217 254 A C 1.432 179.014 177.584 -0.005 0.000 1.181 254 A CA 0.919 52.887 52.037 -0.115 0.000 0.623 254 A CB -0.528 18.215 19.000 -0.429 0.000 0.818 254 A HN 0.065 nan 8.150 nan 0.000 0.443 258 K N 0.697 121.237 120.400 0.233 0.000 2.044 258 K HA -0.209 4.112 4.320 0.003 0.000 0.210 258 K C 1.511 178.212 176.600 0.168 0.000 1.049 258 K CA 2.104 58.513 56.287 0.204 0.000 0.927 258 K CB -0.187 32.465 32.500 0.253 0.000 0.713 258 K HN 0.638 nan 8.250 nan 0.000 0.443 259 E N 0.257 120.560 120.200 0.172 0.000 2.274 259 E HA -0.107 4.245 4.350 0.003 0.000 0.194 259 E C 1.832 178.516 176.600 0.140 0.000 0.996 259 E CA 0.600 57.083 56.400 0.138 0.000 0.840 259 E CB 0.063 29.839 29.700 0.126 0.000 0.772 259 E HN 0.339 nan 8.360 nan 0.000 0.491 260 L N -0.439 120.890 121.223 0.176 0.000 2.554 260 L HA 0.104 4.445 4.340 0.003 0.000 0.226 260 L C 1.454 178.467 176.870 0.238 0.000 1.137 260 L CA 0.357 55.316 54.840 0.199 0.000 0.863 260 L CB -0.051 42.135 42.059 0.212 0.000 0.985 260 L HN 0.257 nan 8.230 nan 0.000 0.451 261 G N 0.750 109.667 108.800 0.195 0.000 2.168 261 G HA2 -0.277 3.684 3.960 0.003 0.000 0.257 261 G HA3 -0.277 3.684 3.960 0.003 0.000 0.257 261 G C 0.428 175.468 174.900 0.233 0.000 0.997 261 G CA 0.376 45.596 45.100 0.199 0.000 0.708 261 G HN 0.287 nan 8.290 nan 0.000 0.520 262 V N -2.165 117.858 119.914 0.181 0.000 2.881 262 V HA 0.661 4.782 4.120 0.003 0.000 0.303 262 V C 0.050 176.200 176.094 0.094 0.000 1.070 262 V CA -0.870 61.489 62.300 0.098 0.000 1.074 262 V CB 1.203 33.035 31.823 0.015 0.000 1.012 262 V HN 0.061 nan 8.190 nan 0.000 0.482 263 P HA 0.226 nan 4.420 nan 0.000 0.224 263 P C 0.158 177.490 177.300 0.053 0.000 1.157 263 P CA 0.834 63.982 63.100 0.081 0.000 0.799 263 P CB 0.547 32.321 31.700 0.123 0.000 0.809 264 I N -0.275 120.330 120.570 0.058 0.000 2.692 264 I HA 0.364 4.535 4.170 0.003 0.000 0.293 264 I C -1.097 175.025 176.117 0.009 0.000 1.200 264 I CA -1.582 59.721 61.300 0.004 0.000 1.036 264 I CB 2.319 40.291 38.000 -0.047 0.000 1.258 264 I HN -0.249 nan 8.210 nan 0.000 0.421 265 I N 4.499 125.057 120.570 -0.021 0.000 3.170 265 I HA 0.699 4.870 4.170 0.003 0.000 0.312 265 I C -0.897 175.212 176.117 -0.013 0.000 1.085 265 I CA -0.956 60.343 61.300 -0.001 0.000 0.999 265 I CB 2.173 40.193 38.000 0.033 0.000 1.233 265 I HN 0.699 nan 8.210 nan 0.000 0.467 266 M N 1.591 121.225 119.600 0.056 0.000 2.619 266 M HA 0.641 5.123 4.480 0.003 0.000 0.297 266 M C -1.571 174.830 176.300 0.167 0.000 1.229 266 M CA -0.545 54.824 55.300 0.116 0.000 0.860 266 M CB 2.250 34.984 32.600 0.224 0.000 1.741 266 M HN 0.797 nan 8.290 nan 0.000 0.462 267 H N -0.206 118.886 119.070 0.035 0.000 2.865 267 H HA 0.454 5.012 4.556 0.003 0.000 0.362 267 H C -1.965 173.399 175.328 0.059 0.000 1.114 267 H CA -0.502 55.559 56.048 0.021 0.000 1.208 267 H CB 1.750 31.509 29.762 -0.005 0.000 1.727 267 H HN 0.766 nan 8.280 nan 0.000 0.534 268 D N 4.843 124.990 120.400 -0.422 0.000 2.422 268 D HA -0.000 4.641 4.640 0.003 0.000 0.227 268 D C 0.737 176.714 176.300 -0.537 0.000 1.190 268 D CA -0.157 53.662 54.000 -0.302 0.000 0.905 268 D CB -0.055 40.619 40.800 -0.210 0.000 1.034 268 D HN 0.612 nan 8.370 nan 0.000 0.507 269 Y N 1.316 121.343 120.300 -0.455 0.000 2.373 269 Y HA -0.004 4.548 4.550 0.003 0.000 0.293 269 Y C 1.306 176.904 175.900 -0.503 0.000 1.129 269 Y CA 0.780 58.631 58.100 -0.414 0.000 1.226 269 Y CB -0.488 37.818 38.460 -0.257 0.000 1.000 269 Y HN 0.249 nan 8.280 nan 0.000 0.549 270 L N 0.420 121.125 121.223 -0.864 0.000 2.162 270 L HA -0.035 4.306 4.340 0.003 0.000 0.205 270 L C 2.545 179.151 176.870 -0.440 0.000 1.086 270 L CA 1.477 55.834 54.840 -0.806 0.000 0.778 270 L CB -0.662 40.970 42.059 -0.712 0.000 0.928 270 L HN 0.417 nan 8.230 nan 0.000 0.446 271 T N -3.889 110.471 114.554 -0.323 0.000 3.009 271 T HA 0.028 4.380 4.350 0.003 0.000 0.258 271 T C 1.870 176.456 174.700 -0.190 0.000 1.063 271 T CA 0.725 62.697 62.100 -0.213 0.000 1.139 271 T CB -0.307 68.469 68.868 -0.154 0.000 0.890 271 T HN 0.291 nan 8.240 nan 0.000 0.471 272 G N 1.342 109.994 108.800 -0.247 0.000 2.396 272 G HA2 0.439 4.400 3.960 0.003 0.000 0.214 272 G HA3 0.439 4.400 3.960 0.003 0.000 0.214 272 G C 0.887 175.752 174.900 -0.059 0.000 1.166 272 G CA 0.226 45.258 45.100 -0.113 0.000 0.793 272 G HN 1.220 nan 8.290 nan 0.000 0.533 273 G N -1.901 106.798 108.800 -0.168 0.000 2.570 273 G HA2 -0.027 3.935 3.960 0.003 0.000 0.686 273 G HA3 -0.027 3.935 3.960 0.003 0.000 0.686 273 G C 0.128 174.956 174.900 -0.120 0.000 1.257 273 G CA -0.166 44.812 45.100 -0.204 0.000 0.846 273 G HN 0.083 nan 8.290 nan 0.000 0.627 274 F N 0.550 120.482 119.950 -0.029 0.000 2.186 274 F HA 0.022 4.550 4.527 0.002 0.000 0.299 274 F C 3.117 178.936 175.800 0.031 0.000 1.090 274 F CA 2.273 60.274 58.000 0.002 0.000 1.307 274 F CB -0.588 38.361 39.000 -0.086 0.000 1.019 274 F HN 0.552 nan 8.300 nan 0.000 0.489 275 T N -0.118 114.551 114.554 0.190 0.000 2.674 275 T HA -0.199 4.152 4.350 0.003 0.000 0.265 275 T C 2.328 177.070 174.700 0.071 0.000 1.039 275 T CA 1.469 63.638 62.100 0.114 0.000 1.150 275 T CB -0.730 68.185 68.868 0.078 0.000 0.864 275 T HN 0.272 nan 8.240 nan 0.000 0.427 276 A N 2.045 124.898 122.820 0.055 0.000 1.902 276 A HA -0.163 4.158 4.320 0.003 0.000 0.217 276 A C 2.273 179.815 177.584 -0.071 0.000 1.181 276 A CA 1.693 53.727 52.037 -0.006 0.000 0.623 276 A CB -0.853 18.162 19.000 0.024 0.000 0.818 276 A HN 0.546 nan 8.150 nan 0.000 0.443 277 N N -0.548 118.185 118.700 0.055 0.000 2.069 277 N HA -0.152 4.590 4.740 0.003 0.000 0.191 277 N C 1.661 177.189 175.510 0.030 0.000 1.031 277 N CA 2.114 55.194 53.050 0.050 0.000 0.852 277 N CB -0.184 38.464 38.487 0.267 0.000 1.018 277 N HN 0.452 nan 8.380 nan 0.000 0.423 278 T N 0.119 114.727 114.554 0.090 0.000 2.708 278 T HA -0.060 4.292 4.350 0.003 0.000 0.266 278 T C 2.136 176.853 174.700 0.028 0.000 1.037 278 T CA 1.265 63.412 62.100 0.079 0.000 1.146 278 T CB -0.383 68.554 68.868 0.115 0.000 0.865 278 T HN 0.200 nan 8.240 nan 0.000 0.435 279 S N 1.270 116.976 115.700 0.010 0.000 2.365 279 S HA -0.096 4.375 4.470 0.003 0.000 0.225 279 S C 1.932 176.526 174.600 -0.010 0.000 1.039 279 S CA 0.941 59.138 58.200 -0.005 0.000 1.033 279 S CB -0.529 62.655 63.200 -0.026 0.000 0.887 279 S HN 0.241 nan 8.310 nan 0.000 0.447 280 L N 1.564 122.741 121.223 -0.078 0.000 2.056 280 L HA 0.050 4.391 4.340 0.003 0.000 0.207 280 L C 2.356 179.228 176.870 0.005 0.000 1.078 280 L CA 1.825 56.612 54.840 -0.088 0.000 0.749 280 L CB -1.054 40.842 42.059 -0.271 0.000 0.901 280 L HN 0.252 nan 8.230 nan 0.000 0.433 281 A N -0.506 122.305 122.820 -0.015 0.000 1.933 281 A HA -0.169 4.153 4.320 0.003 0.000 0.218 281 A C 2.266 179.843 177.584 -0.011 0.000 1.175 281 A CA 1.969 53.997 52.037 -0.014 0.000 0.628 281 A CB -0.807 18.181 19.000 -0.019 0.000 0.814 281 A HN 0.490 nan 8.150 nan 0.000 0.444 282 I N -2.149 118.426 120.570 0.009 0.000 2.252 282 I HA -0.251 3.921 4.170 0.003 0.000 0.245 282 I C 2.422 178.547 176.117 0.013 0.000 1.102 282 I CA 1.607 62.906 61.300 -0.000 0.000 1.385 282 I CB -0.374 37.631 38.000 0.009 0.000 1.064 282 I HN 0.534 nan 8.210 nan 0.000 0.414 283 Y N 0.858 121.131 120.300 -0.046 0.000 2.165 283 Y HA -0.340 4.212 4.550 0.004 0.000 0.286 283 Y C 2.688 178.576 175.900 -0.020 0.000 1.155 283 Y CA 1.690 59.771 58.100 -0.032 0.000 1.164 283 Y CB -0.328 38.110 38.460 -0.037 0.000 0.978 283 Y HN 0.196 nan 8.280 nan 0.000 0.513 284 C N -0.049 119.310 119.300 0.097 0.000 2.446 284 C HA -0.107 4.354 4.460 0.003 0.000 0.277 284 C C 2.737 177.700 174.990 -0.045 0.000 1.275 284 C CA 1.298 60.352 59.018 0.060 0.000 1.727 284 C CB -1.151 26.639 27.740 0.083 0.000 2.010 284 C HN 0.578 nan 8.230 nan 0.000 0.486 285 R N 1.874 122.291 120.500 -0.138 0.000 2.083 285 R HA -0.110 4.232 4.340 0.003 0.000 0.237 285 R C 1.479 177.697 176.300 -0.138 0.000 1.137 285 R CA 2.059 58.031 56.100 -0.213 0.000 0.951 285 R CB -0.855 29.335 30.300 -0.183 0.000 0.851 285 R HN 0.421 nan 8.270 nan 0.000 0.434 286 D N -0.386 119.918 120.400 -0.159 0.000 2.348 286 D HA -0.039 4.602 4.640 0.003 0.000 0.216 286 D C 0.401 176.578 176.300 -0.205 0.000 0.970 286 D CA 0.785 54.682 54.000 -0.170 0.000 0.889 286 D CB 0.038 40.729 40.800 -0.182 0.000 0.912 286 D HN 0.365 nan 8.370 nan 0.000 0.524 287 N N -0.788 117.765 118.700 -0.245 0.000 2.159 287 N HA 0.105 4.847 4.740 0.003 0.000 0.217 287 N C 0.876 176.363 175.510 -0.039 0.000 1.223 287 N CA 0.372 53.297 53.050 -0.208 0.000 0.896 287 N CB 1.907 40.122 38.487 -0.453 0.000 1.064 287 N HN 0.058 nan 8.380 nan 0.000 0.518 288 G N 1.759 110.589 108.800 0.051 0.000 2.221 288 G HA2 -0.266 3.696 3.960 0.003 0.000 0.265 288 G HA3 -0.266 3.696 3.960 0.003 0.000 0.265 288 G C -0.171 174.792 174.900 0.105 0.000 1.041 288 G CA 0.100 45.288 45.100 0.147 0.000 0.807 288 G HN 0.235 nan 8.290 nan 0.000 0.502 289 L N -0.087 121.236 121.223 0.167 0.000 2.307 289 L HA 0.552 4.894 4.340 0.003 0.000 0.282 289 L C 1.189 178.145 176.870 0.144 0.000 1.051 289 L CA -1.049 53.861 54.840 0.117 0.000 0.804 289 L CB 1.193 43.335 42.059 0.139 0.000 1.197 289 L HN 0.076 nan 8.230 nan 0.000 0.431 290 L N 3.613 124.823 121.223 -0.022 0.000 2.439 290 L HA 0.210 4.551 4.340 0.003 0.000 0.269 290 L C -0.405 176.408 176.870 -0.095 0.000 1.179 290 L CA -0.274 54.528 54.840 -0.063 0.000 0.828 290 L CB 0.864 42.804 42.059 -0.197 0.000 1.106 290 L HN 0.375 nan 8.230 nan 0.000 0.467 291 L N 2.794 123.935 121.223 -0.138 0.000 2.345 291 L HA 0.336 4.678 4.340 0.003 0.000 0.274 291 L C -0.554 176.131 176.870 -0.309 0.000 0.999 291 L CA -0.263 54.479 54.840 -0.165 0.000 0.849 291 L CB 0.986 43.000 42.059 -0.075 0.000 1.220 291 L HN 0.449 nan 8.230 nan 0.000 0.422 292 H N 5.439 124.219 119.070 -0.483 0.000 2.620 292 H HA 0.531 5.088 4.556 0.002 0.000 0.313 292 H C -0.773 174.435 175.328 -0.201 0.000 1.075 292 H CA -0.417 55.312 56.048 -0.532 0.000 1.397 292 H CB 0.653 29.843 29.762 -0.952 0.000 1.446 292 H HN 0.501 nan 8.280 nan 0.000 0.493 293 I N 5.801 126.041 120.570 -0.550 0.000 2.354 293 I HA 0.119 4.291 4.170 0.003 0.000 0.292 293 I C 0.207 176.141 176.117 -0.305 0.000 0.989 293 I CA -0.380 60.725 61.300 -0.324 0.000 1.188 293 I CB 0.904 38.682 38.000 -0.371 0.000 1.342 293 I HN 0.727 nan 8.210 nan 0.000 0.457 294 H N 7.378 126.342 119.070 -0.177 0.000 2.458 294 H HA 0.333 4.890 4.556 0.002 0.000 0.330 294 H C 0.293 175.584 175.328 -0.062 0.000 1.111 294 H CA -0.488 55.422 56.048 -0.228 0.000 1.245 294 H CB 1.524 31.186 29.762 -0.167 0.000 1.456 294 H HN 0.596 nan 8.280 nan 0.000 0.488 295 R N 3.079 123.338 120.500 -0.402 0.000 2.586 295 R HA 0.404 4.746 4.340 0.003 0.000 0.306 295 R C 0.089 176.383 176.300 -0.010 0.000 1.079 295 R CA -0.452 55.632 56.100 -0.027 0.000 1.083 295 R CB 0.006 30.273 30.300 -0.054 0.000 1.306 295 R HN 0.368 nan 8.270 nan 0.000 0.567 296 A N 1.604 124.473 122.820 0.081 0.000 2.598 296 A HA 0.019 4.340 4.320 0.003 0.000 0.239 296 A C 0.958 178.546 177.584 0.008 0.000 1.032 296 A CA 0.993 53.117 52.037 0.144 0.000 0.760 296 A CB -0.200 18.915 19.000 0.191 0.000 0.946 296 A HN 0.863 nan 8.150 nan 0.000 0.512 297 M N 0.348 119.936 119.600 -0.021 0.000 3.023 297 M HA -0.293 4.189 4.480 0.003 0.000 0.214 297 M C 1.054 177.292 176.300 -0.103 0.000 0.575 297 M CA 1.815 57.063 55.300 -0.086 0.000 0.820 297 M CB -1.998 30.537 32.600 -0.108 0.000 2.925 297 M HN 1.281 nan 8.290 nan 0.000 0.297 298 H N -0.643 118.366 119.070 -0.101 0.000 2.352 298 H HA 0.204 4.762 4.556 0.003 0.000 0.299 298 H C 1.729 177.028 175.328 -0.048 0.000 1.097 298 H CA 2.140 58.155 56.048 -0.054 0.000 1.311 298 H CB -0.617 29.152 29.762 0.012 0.000 1.377 298 H HN 0.477 nan 8.280 nan 0.000 0.504 299 A N 1.152 123.386 122.820 -0.977 0.000 2.125 299 A HA -0.040 4.281 4.320 0.003 0.000 0.219 299 A C 2.499 179.930 177.584 -0.257 0.000 1.156 299 A CA 1.188 52.856 52.037 -0.614 0.000 0.671 299 A CB -0.821 17.803 19.000 -0.627 0.000 0.794 299 A HN 0.375 nan 8.150 nan 0.000 0.459 300 V N -0.315 119.483 119.914 -0.194 0.000 2.407 300 V HA -0.255 3.866 4.120 0.003 0.000 0.248 300 V C 2.229 178.294 176.094 -0.049 0.000 1.055 300 V CA 2.204 64.445 62.300 -0.098 0.000 1.049 300 V CB -0.519 31.255 31.823 -0.081 0.000 0.662 300 V HN 0.622 nan 8.190 nan 0.000 0.455 301 I N 0.535 121.077 120.570 -0.047 0.000 2.927 301 I HA -0.016 4.156 4.170 0.003 0.000 0.268 301 I C 1.726 177.854 176.117 0.018 0.000 1.153 301 I CA 1.115 62.414 61.300 -0.001 0.000 1.459 301 I CB -0.106 37.901 38.000 0.011 0.000 1.149 301 I HN 0.452 nan 8.210 nan 0.000 0.443 302 D N -0.412 119.987 120.400 -0.001 0.000 2.433 302 D HA -0.029 4.612 4.640 0.003 0.000 0.211 302 D C 1.845 178.133 176.300 -0.021 0.000 1.114 302 D CA -0.019 53.986 54.000 0.009 0.000 0.837 302 D CB 0.060 40.902 40.800 0.070 0.000 0.984 302 D HN -0.061 nan 8.370 nan 0.000 0.505 303 R N 0.235 120.716 120.500 -0.031 0.000 2.062 303 R HA 0.060 4.402 4.340 0.003 0.000 0.226 303 R C 0.470 176.788 176.300 0.029 0.000 1.125 303 R CA 1.080 57.166 56.100 -0.024 0.000 0.966 303 R CB -0.174 30.092 30.300 -0.057 0.000 0.861 303 R HN 0.044 nan 8.270 nan 0.000 0.433 304 Q N 0.519 120.351 119.800 0.053 0.000 2.293 304 Q HA 0.060 4.402 4.340 0.003 0.000 0.251 304 Q C 0.398 176.465 176.000 0.112 0.000 0.930 304 Q CA 0.159 56.011 55.803 0.082 0.000 0.893 304 Q CB 1.240 30.035 28.738 0.096 0.000 1.215 304 Q HN 0.247 nan 8.270 nan 0.000 0.425 305 R N 2.167 122.732 120.500 0.109 0.000 2.115 305 R HA -0.112 4.230 4.340 0.003 0.000 0.226 305 R C 1.257 177.628 176.300 0.118 0.000 1.100 305 R CA 1.422 57.594 56.100 0.120 0.000 0.980 305 R CB 0.289 30.649 30.300 0.100 0.000 0.875 305 R HN 0.656 nan 8.270 nan 0.000 0.445 306 N N -1.008 117.766 118.700 0.123 0.000 2.415 306 N HA -0.109 4.633 4.740 0.003 0.000 0.176 306 N C -0.349 175.282 175.510 0.201 0.000 1.042 306 N CA 0.739 53.869 53.050 0.132 0.000 0.902 306 N CB 0.057 38.611 38.487 0.113 0.000 0.986 306 N HN 0.270 nan 8.380 nan 0.000 0.447 307 H N -1.459 117.680 119.070 0.114 0.000 3.026 307 H HA 0.569 5.127 4.556 0.003 0.000 0.352 307 H C 0.079 175.518 175.328 0.185 0.000 1.090 307 H CA 0.339 56.486 56.048 0.166 0.000 1.268 307 H CB 1.390 31.238 29.762 0.143 0.000 1.816 307 H HN 0.332 nan 8.280 nan 0.000 0.518 308 G N 2.664 111.414 108.800 -0.083 0.000 2.250 308 G HA2 -0.009 3.952 3.960 0.003 0.000 0.196 308 G HA3 -0.009 3.952 3.960 0.003 0.000 0.196 308 G C -1.542 173.389 174.900 0.053 0.000 1.308 308 G CA -0.298 44.800 45.100 -0.002 0.000 1.207 308 G HN 0.641 nan 8.290 nan 0.000 0.505 309 I N 0.978 121.563 120.570 0.026 0.000 2.499 309 I HA 0.340 4.512 4.170 0.003 0.000 0.288 309 I C 0.152 176.323 176.117 0.091 0.000 1.048 309 I CA -0.888 60.438 61.300 0.043 0.000 1.062 309 I CB 2.025 40.021 38.000 -0.007 0.000 1.238 309 I HN 0.669 nan 8.210 nan 0.000 0.426 310 H N 4.696 123.788 119.070 0.036 0.000 2.790 310 H HA 0.003 4.561 4.556 0.002 0.000 0.358 310 H C 0.458 175.850 175.328 0.106 0.000 1.103 310 H CA 0.673 56.775 56.048 0.090 0.000 1.426 310 H CB 1.055 30.862 29.762 0.075 0.000 1.424 310 H HN 0.653 nan 8.280 nan 0.000 0.599 311 F N 4.991 124.710 119.950 -0.385 0.000 2.154 311 F HA -0.239 4.290 4.527 0.002 0.000 0.301 311 F C 2.640 178.372 175.800 -0.113 0.000 1.087 311 F CA 1.862 59.713 58.000 -0.248 0.000 1.274 311 F CB -0.103 38.606 39.000 -0.486 0.000 1.009 311 F HN 0.686 nan 8.300 nan 0.000 0.485 312 R N -0.313 120.274 120.500 0.145 0.000 2.127 312 R HA -0.142 4.200 4.340 0.003 0.000 0.238 312 R C 1.774 178.051 176.300 -0.039 0.000 1.134 312 R CA 1.986 58.127 56.100 0.069 0.000 0.975 312 R CB -1.488 29.022 30.300 0.350 0.000 0.865 312 R HN 0.306 nan 8.270 nan 0.000 0.447 313 V N 1.850 121.767 119.914 0.004 0.000 2.379 313 V HA -0.147 3.975 4.120 0.003 0.000 0.245 313 V C 2.481 178.600 176.094 0.040 0.000 1.044 313 V CA 1.442 63.747 62.300 0.009 0.000 1.036 313 V CB -0.407 31.404 31.823 -0.020 0.000 0.664 313 V HN 0.267 nan 8.190 nan 0.000 0.453 314 L N 0.255 121.461 121.223 -0.028 0.000 2.131 314 L HA -0.128 4.214 4.340 0.003 0.000 0.210 314 L C 2.678 179.465 176.870 -0.138 0.000 1.092 314 L CA 1.418 56.292 54.840 0.056 0.000 0.759 314 L CB -0.783 41.295 42.059 0.033 0.000 0.903 314 L HN 0.367 nan 8.230 nan 0.000 0.435 315 A N 0.176 122.635 122.820 -0.601 0.000 1.897 315 A HA -0.161 4.161 4.320 0.003 0.000 0.215 315 A C 2.344 179.822 177.584 -0.177 0.000 1.181 315 A CA 1.254 52.962 52.037 -0.548 0.000 0.620 315 A CB -0.239 18.312 19.000 -0.749 0.000 0.821 315 A HN 0.267 nan 8.150 nan 0.000 0.443 316 K N -0.160 120.227 120.400 -0.022 0.000 2.057 316 K HA -0.087 4.234 4.320 0.003 0.000 0.207 316 K C 2.287 178.952 176.600 0.109 0.000 1.049 316 K CA 1.131 57.528 56.287 0.184 0.000 0.931 316 K CB -0.317 32.324 32.500 0.235 0.000 0.714 316 K HN 0.439 nan 8.250 nan 0.000 0.440 317 A N 1.825 124.699 122.820 0.091 0.000 1.902 317 A HA -0.153 4.169 4.320 0.003 0.000 0.217 317 A C 2.052 179.672 177.584 0.060 0.000 1.181 317 A CA 1.034 53.101 52.037 0.050 0.000 0.623 317 A CB -0.567 18.508 19.000 0.124 0.000 0.818 317 A HN 0.242 nan 8.150 nan 0.000 0.443 318 L N -0.262 121.017 121.223 0.092 0.000 2.046 318 L HA -0.148 4.193 4.340 0.003 0.000 0.208 318 L C 2.501 179.269 176.870 -0.170 0.000 1.077 318 L CA 2.406 57.178 54.840 -0.112 0.000 0.747 318 L CB -0.810 40.932 42.059 -0.530 0.000 0.896 318 L HN 0.558 nan 8.230 nan 0.000 0.432 319 R N -0.616 119.761 120.500 -0.204 0.000 2.096 319 R HA -0.172 4.169 4.340 0.003 0.000 0.235 319 R C 2.287 178.449 176.300 -0.229 0.000 1.127 319 R CA 1.548 57.471 56.100 -0.295 0.000 0.968 319 R CB -0.079 29.892 30.300 -0.548 0.000 0.861 319 R HN 0.364 nan 8.270 nan 0.000 0.440 320 M N -0.830 118.652 119.600 -0.197 0.000 2.098 320 M HA -0.113 4.369 4.480 0.003 0.000 0.262 320 M C 2.506 178.733 176.300 -0.121 0.000 1.072 320 M CA 1.760 56.861 55.300 -0.331 0.000 1.133 320 M CB -0.252 31.858 32.600 -0.816 0.000 1.344 320 M HN 0.118 nan 8.290 nan 0.000 0.414 321 S N -0.350 115.326 115.700 -0.040 0.000 2.368 321 S HA 0.065 4.536 4.470 0.003 0.000 0.225 321 S C 0.826 175.469 174.600 0.071 0.000 1.030 321 S CA 1.273 59.543 58.200 0.117 0.000 0.999 321 S CB -0.354 62.998 63.200 0.254 0.000 0.844 321 S HN 0.668 nan 8.310 nan 0.000 0.459 322 G N -1.512 107.280 108.800 -0.014 0.000 3.088 322 G HA2 0.432 4.393 3.960 0.003 0.000 0.620 322 G HA3 0.432 4.393 3.960 0.003 0.000 0.620 322 G C -0.344 174.497 174.900 -0.099 0.000 1.375 322 G CA -0.450 44.618 45.100 -0.053 0.000 1.016 322 G HN 1.017 nan 8.290 nan 0.000 0.590 323 G N 0.567 109.285 108.800 -0.136 0.000 2.655 323 G HA2 0.600 4.561 3.960 0.003 0.000 0.296 323 G HA3 0.600 4.561 3.960 0.003 0.000 0.296 323 G C -0.170 174.646 174.900 -0.140 0.000 1.485 323 G CA 0.181 45.187 45.100 -0.158 0.000 0.869 323 G HN 0.331 nan 8.290 nan 0.000 0.540 324 D N -0.423 119.895 120.400 -0.138 0.000 2.277 324 D HA 0.090 4.732 4.640 0.003 0.000 0.209 324 D C 0.343 176.669 176.300 0.044 0.000 0.970 324 D CA 1.046 55.002 54.000 -0.073 0.000 0.874 324 D CB 0.346 41.087 40.800 -0.097 0.000 0.982 324 D HN 0.566 nan 8.370 nan 0.000 0.504 325 H N -0.657 118.275 119.070 -0.230 0.000 2.690 325 H HA 0.533 5.090 4.556 0.003 0.000 0.368 325 H C -1.155 173.962 175.328 -0.352 0.000 1.150 325 H CA -1.064 54.818 56.048 -0.277 0.000 1.174 325 H CB 2.705 32.274 29.762 -0.321 0.000 1.684 325 H HN -0.129 nan 8.280 nan 0.000 0.538 326 L N 2.220 123.354 121.223 -0.147 0.000 2.464 326 L HA 0.228 4.570 4.340 0.003 0.000 0.266 326 L C -0.686 176.137 176.870 -0.078 0.000 0.965 326 L CA -0.415 54.329 54.840 -0.160 0.000 0.833 326 L CB 1.422 43.394 42.059 -0.145 0.000 1.296 326 L HN 0.715 nan 8.230 nan 0.000 0.405 327 H N 2.704 121.635 119.070 -0.231 0.000 3.034 327 H HA 0.110 4.667 4.556 0.002 0.000 0.324 327 H C 0.372 175.592 175.328 -0.179 0.000 1.015 327 H CA 0.957 56.875 56.048 -0.216 0.000 1.429 327 H CB 0.935 30.508 29.762 -0.315 0.000 1.429 327 H HN 0.789 nan 8.280 nan 0.000 0.585 328 S N 1.825 117.495 115.700 -0.050 0.000 2.559 328 S HA 0.297 4.769 4.470 0.003 0.000 0.226 328 S C 0.963 175.649 174.600 0.143 0.000 1.030 328 S CA 0.125 58.413 58.200 0.147 0.000 0.956 328 S CB 1.172 64.566 63.200 0.324 0.000 0.900 328 S HN 1.084 nan 8.310 nan 0.000 0.510 329 G N 1.082 109.872 108.800 -0.018 0.000 2.707 329 G HA2 -0.062 3.900 3.960 0.003 0.000 0.686 329 G HA3 -0.062 3.900 3.960 0.003 0.000 0.686 329 G C 0.259 175.219 174.900 0.100 0.000 1.315 329 G CA 0.095 45.207 45.100 0.021 0.000 0.832 329 G HN 0.919 nan 8.290 nan 0.000 0.573 330 T N -2.922 111.661 114.554 0.048 0.000 2.969 330 T HA 0.433 4.785 4.350 0.003 0.000 0.250 330 T C 1.880 176.642 174.700 0.103 0.000 1.021 330 T CA 1.435 63.577 62.100 0.069 0.000 1.003 330 T CB 0.404 69.200 68.868 -0.120 0.000 1.040 330 T HN 2.276 nan 8.240 nan 0.000 0.492 331 V N 0.670 120.614 119.914 0.049 0.000 0.481 331 V HA -0.331 3.790 4.120 0.003 0.000 0.092 331 V C 2.055 178.153 176.094 0.008 0.000 2.400 331 V CA 1.906 64.217 62.300 0.019 0.000 3.646 331 V CB -1.928 29.886 31.823 -0.016 0.000 0.927 331 V HN 0.687 nan 8.190 nan 0.000 0.973 332 V N -1.431 118.461 119.914 -0.036 0.000 3.644 332 V HA 0.688 4.810 4.120 0.003 0.000 0.267 332 V C 1.306 177.312 176.094 -0.146 0.000 1.277 332 V CA 1.301 63.571 62.300 -0.049 0.000 1.096 332 V CB 0.074 31.881 31.823 -0.027 0.000 0.828 332 V HN 0.919 nan 8.190 nan 0.000 0.446 333 G N 1.403 110.046 108.800 -0.262 0.000 2.509 333 G HA2 0.252 4.213 3.960 0.003 0.000 0.269 333 G HA3 0.252 4.213 3.960 0.003 0.000 0.269 333 G C 0.749 175.322 174.900 -0.546 0.000 1.416 333 G CA 0.065 44.913 45.100 -0.421 0.000 1.052 333 G HN 0.514 nan 8.290 nan 0.000 0.542 334 K N -1.217 118.625 120.400 -0.930 0.000 2.432 334 K HA 0.148 4.469 4.320 0.003 0.000 0.196 334 K C 0.158 176.549 176.600 -0.350 0.000 1.038 334 K CA 0.383 56.114 56.287 -0.927 0.000 0.986 334 K CB -0.219 31.741 32.500 -0.900 0.000 0.782 334 K HN 0.182 nan 8.250 nan 0.000 0.485 335 L N 1.671 122.745 121.223 -0.249 0.000 2.334 335 L HA 0.318 4.659 4.340 0.003 0.000 0.273 335 L C -0.135 176.691 176.870 -0.072 0.000 1.013 335 L CA -0.985 53.773 54.840 -0.137 0.000 0.816 335 L CB 1.925 43.918 42.059 -0.110 0.000 1.278 335 L HN 0.077 nan 8.230 nan 0.000 0.431 336 E N 0.873 121.048 120.200 -0.043 0.000 2.392 336 E HA 0.459 4.810 4.350 0.003 0.000 0.264 336 E C -0.313 176.308 176.600 0.035 0.000 1.024 336 E CA 0.020 56.423 56.400 0.006 0.000 0.903 336 E CB 0.781 30.484 29.700 0.005 0.000 0.963 336 E HN 0.755 nan 8.360 nan 0.000 0.432 337 G N 4.095 112.932 108.800 0.062 0.000 1.985 337 G HA2 -0.021 3.941 3.960 0.003 0.000 0.303 337 G HA3 -0.021 3.941 3.960 0.003 0.000 0.303 337 G C -1.108 173.837 174.900 0.074 0.000 1.730 337 G CA -0.721 44.438 45.100 0.097 0.000 1.057 337 G HN 0.456 nan 8.290 nan 0.000 0.515 338 E N 2.352 122.605 120.200 0.088 0.000 2.360 338 E HA 0.140 4.492 4.350 0.003 0.000 0.269 338 E C 1.477 178.076 176.600 -0.002 0.000 1.022 338 E CA -0.589 55.844 56.400 0.054 0.000 0.887 338 E CB 1.044 30.790 29.700 0.076 0.000 0.990 338 E HN 0.588 nan 8.360 nan 0.000 0.426 339 R N 3.378 123.861 120.500 -0.028 0.000 2.112 339 R HA -0.206 4.136 4.340 0.003 0.000 0.242 339 R C 1.347 177.576 176.300 -0.119 0.000 1.137 339 R CA 1.881 57.929 56.100 -0.086 0.000 0.944 339 R CB 0.086 30.345 30.300 -0.068 0.000 0.857 339 R HN 0.506 nan 8.270 nan 0.000 0.435 340 E N -0.011 120.145 120.200 -0.074 0.000 2.107 340 E HA -0.098 4.254 4.350 0.003 0.000 0.191 340 E C 2.156 178.702 176.600 -0.089 0.000 0.982 340 E CA 0.872 57.225 56.400 -0.078 0.000 0.809 340 E CB -0.272 29.402 29.700 -0.044 0.000 0.756 340 E HN 0.210 nan 8.360 nan 0.000 0.459 341 V N 1.532 121.421 119.914 -0.042 0.000 2.287 341 V HA -0.264 3.858 4.120 0.003 0.000 0.248 341 V C 2.329 178.260 176.094 -0.270 0.000 1.053 341 V CA 2.267 64.571 62.300 0.008 0.000 1.027 341 V CB -0.807 31.136 31.823 0.200 0.000 0.646 341 V HN 0.296 nan 8.190 nan 0.000 0.447 342 T N 0.124 114.429 114.554 -0.415 0.000 2.777 342 T HA -0.087 4.264 4.350 0.003 0.000 0.266 342 T C 1.873 176.123 174.700 -0.749 0.000 1.040 342 T CA 1.361 62.929 62.100 -0.886 0.000 1.141 342 T CB -0.261 68.367 68.868 -0.400 0.000 0.868 342 T HN 0.295 nan 8.240 nan 0.000 0.444 343 L N 0.717 121.692 121.223 -0.413 0.000 2.083 343 L HA -0.007 4.334 4.340 0.003 0.000 0.209 343 L C 2.968 179.717 176.870 -0.203 0.000 1.083 343 L CA 1.222 55.893 54.840 -0.283 0.000 0.752 343 L CB -0.986 40.954 42.059 -0.199 0.000 0.899 343 L HN 0.355 nan 8.230 nan 0.000 0.433 344 G N 1.103 109.789 108.800 -0.190 0.000 2.459 344 G HA2 -0.328 3.634 3.960 0.003 0.000 0.217 344 G HA3 -0.328 3.634 3.960 0.003 0.000 0.217 344 G C 1.289 176.210 174.900 0.036 0.000 1.183 344 G CA 1.105 46.169 45.100 -0.059 0.000 0.776 344 G HN 0.483 nan 8.290 nan 0.000 0.552 345 F N 0.511 120.545 119.950 0.139 0.000 2.558 345 F HA 0.293 4.821 4.527 0.002 0.000 0.298 345 F C 2.125 178.013 175.800 0.147 0.000 1.119 345 F CA -0.155 57.945 58.000 0.166 0.000 1.451 345 F CB -0.814 38.330 39.000 0.240 0.000 1.091 345 F HN -0.004 nan 8.300 nan 0.000 0.563 346 V N 1.280 121.283 119.914 0.148 0.000 2.358 346 V HA -0.234 3.888 4.120 0.003 0.000 0.246 346 V C 2.102 178.278 176.094 0.136 0.000 1.047 346 V CA 2.253 64.667 62.300 0.190 0.000 1.035 346 V CB -0.654 31.226 31.823 0.096 0.000 0.658 346 V HN 0.214 nan 8.190 nan 0.000 0.452 347 D N 0.136 120.591 120.400 0.092 0.000 2.117 347 D HA -0.131 4.510 4.640 0.003 0.000 0.197 347 D C 2.127 178.516 176.300 0.149 0.000 0.987 347 D CA 1.163 55.222 54.000 0.099 0.000 0.829 347 D CB -0.296 40.550 40.800 0.077 0.000 0.961 347 D HN 0.322 nan 8.370 nan 0.000 0.460 348 L N -0.101 121.246 121.223 0.207 0.000 2.079 348 L HA -0.159 4.182 4.340 0.003 0.000 0.210 348 L C 2.494 179.459 176.870 0.158 0.000 1.081 348 L CA 0.883 55.906 54.840 0.304 0.000 0.752 348 L CB -0.272 41.989 42.059 0.336 0.000 0.896 348 L HN 0.062 nan 8.230 nan 0.000 0.433 349 M N -1.383 118.266 119.600 0.083 0.000 2.200 349 M HA -0.128 4.353 4.480 0.003 0.000 0.265 349 M C 2.273 178.480 176.300 -0.156 0.000 1.066 349 M CA 1.634 56.893 55.300 -0.069 0.000 1.127 349 M CB -0.113 32.514 32.600 0.045 0.000 1.379 349 M HN 0.131 nan 8.290 nan 0.000 0.420 350 R N -0.607 119.862 120.500 -0.052 0.000 2.167 350 R HA 0.101 4.443 4.340 0.003 0.000 0.201 350 R C -0.058 176.219 176.300 -0.038 0.000 1.024 350 R CA 0.243 56.317 56.100 -0.044 0.000 1.053 350 R CB 0.184 30.498 30.300 0.023 0.000 0.987 350 R HN 0.243 nan 8.270 nan 0.000 0.493 351 D N 0.486 120.899 120.400 0.022 0.000 2.329 351 D HA -0.001 4.641 4.640 0.003 0.000 0.246 351 D C 0.309 176.708 176.300 0.166 0.000 1.111 351 D CA -0.002 54.057 54.000 0.099 0.000 0.941 351 D CB 1.184 42.072 40.800 0.147 0.000 1.169 351 D HN -0.088 nan 8.370 nan 0.000 0.441 352 D N -0.701 119.826 120.400 0.212 0.000 2.194 352 D HA -0.099 4.543 4.640 0.003 0.000 0.204 352 D C -0.610 175.952 176.300 0.437 0.000 0.964 352 D CA 0.733 54.916 54.000 0.305 0.000 0.846 352 D CB 0.235 41.167 40.800 0.220 0.000 0.962 352 D HN 0.343 nan 8.370 nan 0.000 0.490 353 Y N -0.237 120.188 120.300 0.208 0.000 2.362 353 Y HA 0.433 4.985 4.550 0.002 0.000 0.326 353 Y C -1.685 174.293 175.900 0.131 0.000 1.083 353 Y CA -0.953 57.235 58.100 0.146 0.000 1.073 353 Y CB 1.557 40.070 38.460 0.089 0.000 1.211 353 Y HN -0.333 nan 8.280 nan 0.000 0.433 354 V N 6.036 125.845 119.914 -0.174 0.000 2.443 354 V HA 0.339 4.460 4.120 0.003 0.000 0.293 354 V C -0.437 175.531 176.094 -0.211 0.000 1.021 354 V CA -0.983 61.276 62.300 -0.068 0.000 0.848 354 V CB 1.480 33.332 31.823 0.048 0.000 0.998 354 V HN 0.713 nan 8.190 nan 0.000 0.424 355 E N 2.805 122.960 120.200 -0.075 0.000 2.373 355 E HA 0.191 4.543 4.350 0.003 0.000 0.263 355 E C -0.029 176.556 176.600 -0.025 0.000 1.073 355 E CA -0.637 55.736 56.400 -0.046 0.000 0.894 355 E CB 1.376 31.116 29.700 0.067 0.000 1.008 355 E HN 0.527 nan 8.360 nan 0.000 0.420 356 K N 2.040 122.429 120.400 -0.017 0.000 2.530 356 K HA -0.138 4.184 4.320 0.003 0.000 0.280 356 K C -0.724 175.855 176.600 -0.034 0.000 1.004 356 K CA 0.742 57.018 56.287 -0.019 0.000 1.071 356 K CB 0.266 32.759 32.500 -0.012 0.000 0.876 356 K HN 0.365 nan 8.250 nan 0.000 0.487 357 D N 4.055 124.420 120.400 -0.058 0.000 2.445 357 D HA 0.137 4.778 4.640 0.003 0.000 0.236 357 D C 0.300 176.533 176.300 -0.110 0.000 1.315 357 D CA -0.454 53.506 54.000 -0.066 0.000 0.924 357 D CB 0.546 41.325 40.800 -0.035 0.000 1.447 357 D HN 0.491 nan 8.370 nan 0.000 0.532 358 R N 0.631 121.032 120.500 -0.165 0.000 2.152 358 R HA -0.063 4.278 4.340 0.003 0.000 0.232 358 R C 1.789 177.988 176.300 -0.168 0.000 1.117 358 R CA 1.087 57.036 56.100 -0.253 0.000 0.981 358 R CB -0.494 29.624 30.300 -0.304 0.000 0.870 358 R HN 0.472 nan 8.270 nan 0.000 0.451 359 S N 0.282 115.918 115.700 -0.107 0.000 2.547 359 S HA -0.033 4.439 4.470 0.003 0.000 0.235 359 S C 1.401 175.965 174.600 -0.060 0.000 0.980 359 S CA 0.580 58.736 58.200 -0.073 0.000 0.941 359 S CB 0.024 63.192 63.200 -0.054 0.000 0.763 359 S HN 0.264 nan 8.310 nan 0.000 0.532 360 R N -0.086 120.375 120.500 -0.064 0.000 2.596 360 R HA 0.298 4.640 4.340 0.003 0.000 0.369 360 R C 1.080 177.362 176.300 -0.030 0.000 1.042 360 R CA 0.262 56.335 56.100 -0.046 0.000 1.120 360 R CB 0.435 30.709 30.300 -0.043 0.000 1.353 360 R HN 0.473 nan 8.270 nan 0.000 0.564 361 G N 1.983 110.747 108.800 -0.061 0.000 2.179 361 G HA2 -0.277 3.684 3.960 0.003 0.000 0.257 361 G HA3 -0.277 3.684 3.960 0.003 0.000 0.257 361 G C 0.101 175.038 174.900 0.062 0.000 1.010 361 G CA 0.058 45.143 45.100 -0.025 0.000 0.736 361 G HN 0.291 nan 8.290 nan 0.000 0.513 362 I N 0.530 121.094 120.570 -0.011 0.000 2.287 362 I HA 0.321 4.492 4.170 0.003 0.000 0.290 362 I C 1.267 177.361 176.117 -0.038 0.000 1.069 362 I CA -0.972 60.358 61.300 0.049 0.000 1.237 362 I CB 0.502 38.522 38.000 0.034 0.000 1.418 362 I HN 0.071 nan 8.210 nan 0.000 0.481 363 Y N 5.208 125.386 120.300 -0.204 0.000 2.457 363 Y HA 0.126 4.678 4.550 0.002 0.000 0.292 363 Y C 0.301 175.865 175.900 -0.560 0.000 1.125 363 Y CA 0.583 58.424 58.100 -0.432 0.000 1.254 363 Y CB -0.068 37.985 38.460 -0.677 0.000 1.012 363 Y HN 0.295 nan 8.280 nan 0.000 0.555 364 F N -1.594 118.452 119.950 0.159 0.000 2.565 364 F HA 0.368 4.896 4.527 0.003 0.000 0.313 364 F C 0.238 176.018 175.800 -0.033 0.000 1.091 364 F CA -1.852 56.187 58.000 0.064 0.000 0.915 364 F CB 1.014 40.045 39.000 0.050 0.000 1.208 364 F HN -0.491 nan 8.300 nan 0.000 0.453 365 T N 2.103 116.730 114.554 0.121 0.000 2.853 365 T HA 0.190 4.542 4.350 0.003 0.000 0.298 365 T C -0.326 174.267 174.700 -0.179 0.000 0.978 365 T CA 0.076 62.128 62.100 -0.081 0.000 1.152 365 T CB 0.366 69.178 68.868 -0.094 0.000 0.914 365 T HN 0.411 nan 8.240 nan 0.000 0.539 366 Q N 2.883 122.491 119.800 -0.320 0.000 2.333 366 Q HA 0.339 4.681 4.340 0.003 0.000 0.268 366 Q C -1.373 174.298 176.000 -0.549 0.000 1.007 366 Q CA -0.671 54.882 55.803 -0.417 0.000 0.810 366 Q CB 1.222 29.742 28.738 -0.364 0.000 1.264 366 Q HN 0.491 nan 8.270 nan 0.000 0.452 367 D N 3.936 124.064 120.400 -0.454 0.000 2.381 367 D HA 0.261 4.903 4.640 0.003 0.000 0.235 367 D C -1.093 175.082 176.300 -0.208 0.000 1.068 367 D CA -0.251 53.645 54.000 -0.173 0.000 0.832 367 D CB 0.415 41.256 40.800 0.068 0.000 1.101 367 D HN 0.470 nan 8.370 nan 0.000 0.515 371 M N 4.024 123.703 119.600 0.131 0.000 2.252 371 M HA 0.192 4.673 4.480 0.003 0.000 0.348 371 M C -2.633 173.650 176.300 -0.028 0.000 1.334 371 M CA -0.829 54.511 55.300 0.066 0.000 1.071 371 M CB 0.254 32.927 32.600 0.122 0.000 1.763 371 M HN -0.147 nan 8.290 nan 0.000 0.452 372 P HA 0.123 nan 4.420 nan 0.000 0.268 372 P C -0.465 176.742 177.300 -0.155 0.000 1.208 372 P CA -0.111 62.948 63.100 -0.069 0.000 0.777 372 P CB 0.369 32.041 31.700 -0.047 0.000 0.875 373 G N 0.771 109.496 108.800 -0.125 0.000 2.476 373 G HA2 0.439 4.400 3.960 0.003 0.000 0.269 373 G HA3 0.439 4.400 3.960 0.003 0.000 0.269 373 G C -0.802 174.019 174.900 -0.131 0.000 1.195 373 G CA -0.404 44.596 45.100 -0.167 0.000 0.843 373 G HN 0.355 nan 8.290 nan 0.000 0.545 374 V N 2.553 122.373 119.914 -0.157 0.000 2.427 374 V HA 0.282 4.403 4.120 0.003 0.000 0.286 374 V C 0.414 176.472 176.094 -0.060 0.000 1.034 374 V CA -0.712 61.521 62.300 -0.111 0.000 0.893 374 V CB 1.494 33.219 31.823 -0.163 0.000 0.982 374 V HN 0.813 nan 8.190 nan 0.000 0.452 375 M N 9.600 129.182 119.600 -0.030 0.000 2.251 375 M HA 0.282 4.763 4.480 0.003 0.000 0.346 375 M C -2.286 173.937 176.300 -0.127 0.000 1.499 375 M CA -1.204 54.051 55.300 -0.076 0.000 1.128 375 M CB 0.599 33.123 32.600 -0.127 0.000 1.809 375 M HN 0.361 nan 8.290 nan 0.000 0.464 376 P HA 0.105 nan 4.420 nan 0.000 0.276 376 P C -1.244 175.884 177.300 -0.288 0.000 1.230 376 P CA -0.212 62.830 63.100 -0.097 0.000 0.776 376 P CB 0.649 32.382 31.700 0.055 0.000 0.888 377 V N 3.244 122.958 119.914 -0.334 0.000 2.357 377 V HA 0.492 4.614 4.120 0.003 0.000 0.284 377 V C 0.538 176.306 176.094 -0.542 0.000 1.018 377 V CA -0.798 61.214 62.300 -0.480 0.000 0.841 377 V CB 1.161 32.645 31.823 -0.565 0.000 0.991 377 V HN 0.677 nan 8.190 nan 0.000 0.437 378 A N 3.965 126.411 122.820 -0.622 0.000 2.252 378 A HA 0.798 5.119 4.320 0.003 0.000 0.309 378 A C 0.078 177.395 177.584 -0.445 0.000 1.285 378 A CA -0.221 51.475 52.037 -0.568 0.000 0.900 378 A CB 0.911 19.425 19.000 -0.810 0.000 1.157 378 A HN 0.882 nan 8.150 nan 0.000 0.536 379 S N 1.847 117.356 115.700 -0.318 0.000 2.543 379 S HA 0.733 5.204 4.470 0.003 0.000 0.271 379 S C -0.533 173.964 174.600 -0.172 0.000 1.148 379 S CA 0.408 58.458 58.200 -0.250 0.000 0.914 379 S CB 1.184 64.308 63.200 -0.127 0.000 1.096 379 S HN 2.596 nan 8.310 nan 0.000 0.471 380 G N 1.849 110.526 108.800 -0.206 0.000 3.152 380 G HA2 0.454 4.415 3.960 0.003 0.000 0.666 380 G HA3 0.454 4.415 3.960 0.003 0.000 0.666 380 G C 0.840 175.564 174.900 -0.293 0.000 1.205 380 G CA 0.330 45.318 45.100 -0.188 0.000 1.178 380 G HN 2.185 nan 8.290 nan 0.000 0.510 381 G N 0.296 108.945 108.800 -0.251 0.000 2.160 381 G HA2 -0.042 3.920 3.960 0.003 0.000 0.251 381 G HA3 -0.042 3.920 3.960 0.003 0.000 0.251 381 G C 0.643 175.473 174.900 -0.118 0.000 1.008 381 G CA 0.934 45.861 45.100 -0.288 0.000 0.724 381 G HN 2.282 nan 8.290 nan 0.000 0.514 382 I N -1.722 118.759 120.570 -0.149 0.000 2.566 382 I HA 0.930 5.101 4.170 0.003 0.000 0.303 382 I C 0.309 176.606 176.117 0.300 0.000 0.983 382 I CA -1.182 60.091 61.300 -0.044 0.000 1.235 382 I CB 1.369 39.190 38.000 -0.299 0.000 1.386 382 I HN 0.348 nan 8.210 nan 0.000 0.494 383 H N 1.591 121.034 119.070 0.621 0.000 2.959 383 H HA 0.463 5.020 4.556 0.003 0.000 0.296 383 H C 0.627 176.124 175.328 0.282 0.000 1.421 383 H CA -0.418 55.797 56.048 0.279 0.000 1.206 383 H CB 0.529 30.178 29.762 -0.189 0.000 1.891 383 H HN 0.330 nan 8.280 nan 0.000 0.573 384 V N -2.966 117.112 119.914 0.273 0.000 2.469 384 V HA -0.216 3.906 4.120 0.003 0.000 0.251 384 V C 1.279 177.383 176.094 0.018 0.000 1.064 384 V CA 1.728 64.035 62.300 0.011 0.000 1.066 384 V CB -1.221 30.518 31.823 -0.141 0.000 0.667 384 V HN 0.764 nan 8.190 nan 0.000 0.461 385 W N -0.363 121.075 121.300 0.231 0.000 2.595 385 W HA 0.072 4.733 4.660 0.003 0.000 0.257 385 W C 2.586 179.058 176.519 -0.079 0.000 1.267 385 W CA 0.973 58.353 57.345 0.059 0.000 1.300 385 W CB -0.394 29.131 29.460 0.108 0.000 1.120 385 W HN 0.341 nan 8.180 nan 0.000 0.618 386 H N -0.962 118.228 119.070 0.199 0.000 2.535 386 H HA 0.013 4.571 4.556 0.003 0.000 0.273 386 H C 1.916 177.339 175.328 0.158 0.000 0.983 386 H CA 1.026 57.147 56.048 0.122 0.000 1.238 386 H CB -0.410 29.366 29.762 0.023 0.000 1.412 386 H HN 0.158 nan 8.280 nan 0.000 0.562 387 M N 1.573 121.332 119.600 0.265 0.000 2.088 387 M HA -0.115 4.367 4.480 0.003 0.000 0.256 387 M C -0.945 175.456 176.300 0.168 0.000 1.071 387 M CA 1.844 57.272 55.300 0.214 0.000 1.097 387 M CB -0.964 31.706 32.600 0.117 0.000 1.315 387 M HN 0.068 nan 8.290 nan 0.000 0.406 388 P HA -0.105 nan 4.420 nan 0.000 0.215 388 P C 1.148 178.520 177.300 0.121 0.000 1.153 388 P CA 2.307 65.476 63.100 0.116 0.000 0.853 388 P CB -0.397 31.371 31.700 0.113 0.000 0.788 389 A N -0.729 122.178 122.820 0.145 0.000 1.902 389 A HA -0.167 4.154 4.320 0.003 0.000 0.217 389 A C 2.260 179.921 177.584 0.129 0.000 1.181 389 A CA 1.454 53.565 52.037 0.124 0.000 0.623 389 A CB -1.665 17.424 19.000 0.147 0.000 0.818 389 A HN 0.108 nan 8.150 nan 0.000 0.443 390 L N -0.653 120.686 121.223 0.194 0.000 2.017 390 L HA -0.159 4.182 4.340 0.003 0.000 0.208 390 L C 2.524 179.568 176.870 0.290 0.000 1.073 390 L CA 1.167 56.179 54.840 0.287 0.000 0.745 390 L CB -0.553 41.659 42.059 0.254 0.000 0.894 390 L HN 0.245 nan 8.230 nan 0.000 0.432 391 V N -0.413 119.615 119.914 0.191 0.000 2.407 391 V HA -0.248 3.874 4.120 0.003 0.000 0.248 391 V C 2.549 178.708 176.094 0.109 0.000 1.055 391 V CA 1.692 64.081 62.300 0.149 0.000 1.049 391 V CB -0.486 31.402 31.823 0.108 0.000 0.662 391 V HN 0.479 nan 8.190 nan 0.000 0.455 392 E N 0.238 120.485 120.200 0.078 0.000 2.072 392 E HA -0.159 4.192 4.350 0.003 0.000 0.190 392 E C 2.181 178.763 176.600 -0.030 0.000 0.982 392 E CA 1.358 57.775 56.400 0.028 0.000 0.803 392 E CB -0.053 29.662 29.700 0.025 0.000 0.755 392 E HN 0.603 nan 8.360 nan 0.000 0.453 393 I N -0.284 120.235 120.570 -0.086 0.000 2.202 393 I HA -0.238 3.934 4.170 0.003 0.000 0.242 393 I C 1.962 177.844 176.117 -0.392 0.000 1.091 393 I CA 1.122 62.230 61.300 -0.322 0.000 1.368 393 I CB -0.185 37.473 38.000 -0.571 0.000 1.058 393 I HN 0.033 nan 8.210 nan 0.000 0.410 394 F N 0.204 120.150 119.950 -0.007 0.000 2.505 394 F HA 0.331 4.860 4.527 0.003 0.000 0.289 394 F C 1.659 177.460 175.800 0.001 0.000 1.101 394 F CA 0.605 58.599 58.000 -0.010 0.000 1.446 394 F CB -0.692 38.299 39.000 -0.016 0.000 1.123 394 F HN 0.145 nan 8.300 nan 0.000 0.564 395 G N 0.798 109.697 108.800 0.165 0.000 2.645 395 G HA2 -0.298 3.663 3.960 0.003 0.000 0.239 395 G HA3 -0.298 3.663 3.960 0.003 0.000 0.239 395 G C 0.251 175.223 174.900 0.119 0.000 1.331 395 G CA 0.210 45.377 45.100 0.112 0.000 0.890 395 G HN 0.169 nan 8.290 nan 0.000 0.572 396 D N 0.514 120.966 120.400 0.087 0.000 2.183 396 D HA 0.073 4.715 4.640 0.003 0.000 0.203 396 D C 0.949 177.287 176.300 0.063 0.000 0.969 396 D CA 1.178 55.222 54.000 0.073 0.000 0.842 396 D CB -0.135 40.706 40.800 0.069 0.000 0.957 396 D HN 0.367 nan 8.370 nan 0.000 0.484 397 D N 0.834 121.275 120.400 0.069 0.000 2.608 397 D HA 0.466 5.108 4.640 0.003 0.000 0.224 397 D C -0.357 175.960 176.300 0.027 0.000 1.123 397 D CA 0.153 54.182 54.000 0.048 0.000 1.030 397 D CB 0.072 40.906 40.800 0.055 0.000 1.093 397 D HN 0.037 nan 8.370 nan 0.000 0.497 398 A N 0.377 123.182 122.820 -0.025 0.000 2.597 398 A HA 0.515 4.837 4.320 0.003 0.000 0.292 398 A C -1.236 176.253 177.584 -0.158 0.000 1.057 398 A CA -0.788 51.170 52.037 -0.131 0.000 0.674 398 A CB 1.363 20.263 19.000 -0.168 0.000 1.278 398 A HN 0.388 nan 8.150 nan 0.000 0.416 399 C N 1.862 121.009 119.300 -0.256 0.000 2.351 399 C HA 0.812 5.273 4.460 0.003 0.000 0.326 399 C C -0.840 174.004 174.990 -0.244 0.000 1.272 399 C CA -0.583 58.329 59.018 -0.177 0.000 1.650 399 C CB -0.667 26.966 27.740 -0.177 0.000 2.257 399 C HN 0.693 nan 8.230 nan 0.000 0.505 400 L N 5.917 127.057 121.223 -0.138 0.000 2.313 400 L HA 0.554 4.896 4.340 0.003 0.000 0.283 400 L C -0.210 176.538 176.870 -0.204 0.000 1.013 400 L CA -0.193 54.512 54.840 -0.224 0.000 0.816 400 L CB 1.313 43.341 42.059 -0.053 0.000 1.236 400 L HN 0.643 nan 8.230 nan 0.000 0.419 401 Q N 3.158 122.690 119.800 -0.447 0.000 2.331 401 Q HA 0.518 4.859 4.340 0.003 0.000 0.267 401 Q C -1.570 174.125 176.000 -0.509 0.000 1.006 401 Q CA -0.421 55.207 55.803 -0.292 0.000 0.818 401 Q CB 2.458 31.097 28.738 -0.166 0.000 1.276 401 Q HN 0.431 nan 8.270 nan 0.000 0.450 402 F N 1.181 121.109 119.950 -0.036 0.000 2.434 402 F HA 0.351 4.879 4.527 0.002 0.000 0.367 402 F C 0.936 176.719 175.800 -0.028 0.000 1.093 402 F CA -0.649 57.327 58.000 -0.040 0.000 1.085 402 F CB 1.232 40.212 39.000 -0.033 0.000 1.322 402 F HN 0.735 nan 8.300 nan 0.000 0.452 403 G N 1.595 110.442 108.800 0.078 0.000 2.654 403 G HA2 0.016 3.977 3.960 0.003 0.000 0.215 403 G HA3 0.016 3.977 3.960 0.003 0.000 0.215 403 G C 1.786 176.736 174.900 0.083 0.000 1.310 403 G CA 0.618 45.756 45.100 0.062 0.000 0.866 403 G HN 0.733 nan 8.290 nan 0.000 0.558 404 G N 0.613 109.454 108.800 0.069 0.000 2.450 404 G HA2 0.052 4.014 3.960 0.003 0.000 0.220 404 G HA3 0.052 4.014 3.960 0.003 0.000 0.220 404 G C 1.654 176.602 174.900 0.080 0.000 1.130 404 G CA 1.356 46.515 45.100 0.098 0.000 0.760 404 G HN 0.716 nan 8.290 nan 0.000 0.557 405 G N -0.819 107.970 108.800 -0.019 0.000 2.776 405 G HA2 0.156 4.117 3.960 0.003 0.000 0.209 405 G HA3 0.156 4.117 3.960 0.003 0.000 0.209 405 G C 1.414 176.386 174.900 0.120 0.000 1.145 405 G CA 1.527 46.519 45.100 -0.180 0.000 0.791 405 G HN 0.415 nan 8.290 nan 0.000 0.530 406 T N 0.134 114.802 114.554 0.191 0.000 3.138 406 T HA 0.100 4.451 4.350 0.003 0.000 0.245 406 T C 1.959 176.779 174.700 0.200 0.000 0.982 406 T CA -0.129 62.077 62.100 0.176 0.000 1.134 406 T CB -0.032 68.897 68.868 0.102 0.000 1.032 406 T HN 0.053 nan 8.240 nan 0.000 0.442 407 L N 1.550 122.870 121.223 0.161 0.000 2.551 407 L HA 0.269 4.610 4.340 0.003 0.000 0.228 407 L C 2.154 179.141 176.870 0.194 0.000 1.153 407 L CA 0.822 55.743 54.840 0.135 0.000 0.851 407 L CB -0.179 41.925 42.059 0.075 0.000 0.959 407 L HN 0.372 nan 8.230 nan 0.000 0.451 408 G N -3.057 105.932 108.800 0.315 0.000 3.233 408 G HA2 -0.048 3.913 3.960 0.003 0.000 0.234 408 G HA3 -0.048 3.913 3.960 0.003 0.000 0.234 408 G C 0.434 175.546 174.900 0.352 0.000 1.137 408 G CA -0.299 45.031 45.100 0.384 0.000 0.763 408 G HN 0.244 nan 8.290 nan 0.000 0.549 409 H N 1.951 121.163 119.070 0.237 0.000 2.764 409 H HA 0.114 4.671 4.556 0.003 0.000 0.341 409 H C -1.172 174.120 175.328 -0.060 0.000 1.072 409 H CA -1.169 54.880 56.048 0.001 0.000 1.444 409 H CB 2.130 31.908 29.762 0.028 0.000 1.458 409 H HN -0.004 nan 8.280 nan 0.000 0.572 410 P HA -0.118 nan 4.420 nan 0.000 0.225 410 P C 0.612 178.144 177.300 0.385 0.000 1.148 410 P CA 1.001 64.087 63.100 -0.022 0.000 0.779 410 P CB 0.111 31.695 31.700 -0.195 0.000 0.780 411 W N 0.233 121.712 121.300 0.298 0.000 3.220 411 W HA 0.508 5.170 4.660 0.002 0.000 0.328 411 W C 1.071 177.630 176.519 0.067 0.000 1.205 411 W CA 0.445 57.882 57.345 0.153 0.000 1.773 411 W CB -0.500 29.040 29.460 0.134 0.000 1.086 411 W HN 0.037 nan 8.180 nan 0.000 0.622 412 G N 0.808 109.777 108.800 0.281 0.000 2.498 412 G HA2 -0.270 3.692 3.960 0.003 0.000 0.651 412 G HA3 -0.270 3.692 3.960 0.003 0.000 0.651 412 G C 0.572 175.503 174.900 0.052 0.000 1.284 412 G CA -0.227 44.952 45.100 0.131 0.000 0.950 412 G HN -0.064 nan 8.290 nan 0.000 0.511 413 N N -0.007 118.700 118.700 0.010 0.000 2.058 413 N HA 0.007 4.749 4.740 0.003 0.000 0.191 413 N C 2.771 178.229 175.510 -0.087 0.000 1.037 413 N CA 2.689 55.721 53.050 -0.029 0.000 0.848 413 N CB -0.727 37.734 38.487 -0.044 0.000 1.021 413 N HN 1.104 nan 8.380 nan 0.000 0.422 414 A N 1.527 124.283 122.820 -0.106 0.000 1.865 414 A HA -0.068 4.254 4.320 0.003 0.000 0.217 414 A C -0.162 177.338 177.584 -0.140 0.000 1.191 414 A CA 1.512 53.471 52.037 -0.130 0.000 0.623 414 A CB -1.626 17.292 19.000 -0.137 0.000 0.826 414 A HN 0.226 nan 8.150 nan 0.000 0.444 415 P HA -0.106 nan 4.420 nan 0.000 0.216 415 P C 1.726 178.686 177.300 -0.567 0.000 1.150 415 P CA 1.731 64.676 63.100 -0.260 0.000 0.837 415 P CB -0.367 31.263 31.700 -0.116 0.000 0.786 416 G N 0.130 108.582 108.800 -0.579 0.000 2.446 416 G HA2 -0.275 3.687 3.960 0.003 0.000 0.217 416 G HA3 -0.275 3.687 3.960 0.003 0.000 0.217 416 G C 1.662 176.462 174.900 -0.168 0.000 1.168 416 G CA 1.019 45.910 45.100 -0.348 0.000 0.771 416 G HN 0.330 nan 8.290 nan 0.000 0.551 417 A N 1.064 123.799 122.820 -0.141 0.000 1.898 417 A HA 0.311 4.632 4.320 0.003 0.000 0.216 417 A C 2.806 180.318 177.584 -0.121 0.000 1.181 417 A CA 2.187 54.158 52.037 -0.109 0.000 0.620 417 A CB -0.733 18.212 19.000 -0.092 0.000 0.819 417 A HN 0.782 nan 8.150 nan 0.000 0.442 418 A N -0.132 122.610 122.820 -0.131 0.000 1.930 418 A HA 0.193 4.514 4.320 0.003 0.000 0.217 418 A C 2.489 180.014 177.584 -0.098 0.000 1.175 418 A CA 1.957 53.935 52.037 -0.098 0.000 0.627 418 A CB -0.961 17.988 19.000 -0.086 0.000 0.815 418 A HN 1.004 nan 8.150 nan 0.000 0.443 419 A N 0.493 123.228 122.820 -0.141 0.000 1.877 419 A HA -0.239 4.083 4.320 0.003 0.000 0.216 419 A C 1.893 179.394 177.584 -0.139 0.000 1.186 419 A CA 1.860 53.828 52.037 -0.115 0.000 0.620 419 A CB -0.903 18.052 19.000 -0.074 0.000 0.822 419 A HN 0.706 nan 8.150 nan 0.000 0.443 420 N N -1.152 117.425 118.700 -0.205 0.000 2.120 420 N HA -0.177 4.565 4.740 0.003 0.000 0.188 420 N C 1.970 177.358 175.510 -0.204 0.000 1.024 420 N CA 1.381 54.224 53.050 -0.345 0.000 0.852 420 N CB -0.135 38.019 38.487 -0.554 0.000 1.003 420 N HN 0.450 nan 8.380 nan 0.000 0.424 421 R N 1.209 121.635 120.500 -0.123 0.000 2.075 421 R HA -0.004 4.338 4.340 0.003 0.000 0.232 421 R C 1.763 178.045 176.300 -0.031 0.000 1.126 421 R CA 1.023 57.087 56.100 -0.062 0.000 0.963 421 R CB -0.747 29.526 30.300 -0.046 0.000 0.858 421 R HN -0.003 nan 8.270 nan 0.000 0.435 422 V N 1.085 120.991 119.914 -0.012 0.000 2.287 422 V HA -0.261 3.860 4.120 0.003 0.000 0.248 422 V C 2.394 178.488 176.094 -0.000 0.000 1.053 422 V CA 2.103 64.429 62.300 0.043 0.000 1.027 422 V CB -1.098 30.796 31.823 0.118 0.000 0.646 422 V HN 0.563 nan 8.190 nan 0.000 0.447 423 A N -0.248 122.542 122.820 -0.050 0.000 1.908 423 A HA -0.226 4.096 4.320 0.003 0.000 0.218 423 A C 2.181 179.743 177.584 -0.036 0.000 1.181 423 A CA 2.282 54.277 52.037 -0.069 0.000 0.627 423 A CB -0.605 18.318 19.000 -0.128 0.000 0.818 423 A HN 0.483 nan 8.150 nan 0.000 0.445 424 L N 0.020 121.225 121.223 -0.030 0.000 2.027 424 L HA -0.133 4.209 4.340 0.003 0.000 0.206 424 L C 2.169 179.044 176.870 0.008 0.000 1.074 424 L CA 2.487 57.333 54.840 0.009 0.000 0.745 424 L CB -0.677 41.396 42.059 0.023 0.000 0.898 424 L HN 0.508 nan 8.230 nan 0.000 0.433 425 E N -0.318 119.880 120.200 -0.004 0.000 2.150 425 E HA -0.186 4.166 4.350 0.003 0.000 0.193 425 E C 2.122 178.707 176.600 -0.026 0.000 0.985 425 E CA 0.970 57.364 56.400 -0.010 0.000 0.814 425 E CB -0.251 29.442 29.700 -0.012 0.000 0.752 425 E HN 0.684 nan 8.360 nan 0.000 0.466 426 A N 0.969 123.769 122.820 -0.033 0.000 1.873 426 A HA -0.183 4.139 4.320 0.003 0.000 0.215 426 A C 2.475 180.043 177.584 -0.026 0.000 1.186 426 A CA 1.169 53.178 52.037 -0.048 0.000 0.616 426 A CB -0.890 18.081 19.000 -0.048 0.000 0.823 426 A HN 0.344 nan 8.150 nan 0.000 0.442 427 C N -0.892 118.404 119.300 -0.006 0.000 2.413 427 C HA -0.102 4.360 4.460 0.003 0.000 0.276 427 C C 3.065 178.065 174.990 0.017 0.000 1.236 427 C CA 1.608 60.635 59.018 0.014 0.000 1.735 427 C CB -1.579 26.182 27.740 0.036 0.000 2.031 427 C HN 0.658 nan 8.230 nan 0.000 0.474 428 T N 0.094 114.658 114.554 0.016 0.000 2.674 428 T HA -0.277 4.075 4.350 0.003 0.000 0.265 428 T C 1.848 176.552 174.700 0.006 0.000 1.039 428 T CA 1.838 63.950 62.100 0.019 0.000 1.150 428 T CB -0.455 68.426 68.868 0.022 0.000 0.864 428 T HN 0.672 nan 8.240 nan 0.000 0.427 429 Q N 0.648 120.442 119.800 -0.010 0.000 2.077 429 Q HA -0.179 4.163 4.340 0.003 0.000 0.206 429 Q C 2.497 178.487 176.000 -0.018 0.000 0.989 429 Q CA 1.766 57.556 55.803 -0.022 0.000 0.853 429 Q CB -0.340 28.369 28.738 -0.047 0.000 0.907 429 Q HN 0.551 nan 8.270 nan 0.000 0.418 430 A N 1.133 123.944 122.820 -0.016 0.000 1.933 430 A HA -0.211 4.110 4.320 0.003 0.000 0.218 430 A C 2.124 179.709 177.584 0.002 0.000 1.175 430 A CA 1.498 53.529 52.037 -0.009 0.000 0.628 430 A CB -0.690 18.307 19.000 -0.005 0.000 0.814 430 A HN 0.431 nan 8.150 nan 0.000 0.444 431 R N 0.189 120.694 120.500 0.009 0.000 2.073 431 R HA -0.146 4.195 4.340 0.003 0.000 0.234 431 R C 1.850 178.156 176.300 0.010 0.000 1.134 431 R CA 1.845 57.953 56.100 0.014 0.000 0.952 431 R CB -0.570 29.743 30.300 0.023 0.000 0.850 431 R HN 0.737 nan 8.270 nan 0.000 0.433 432 N N 0.193 118.897 118.700 0.008 0.000 2.205 432 N HA -0.174 4.568 4.740 0.003 0.000 0.186 432 N C 1.221 176.732 175.510 0.000 0.000 1.015 432 N CA 1.268 54.321 53.050 0.005 0.000 0.862 432 N CB -0.046 38.444 38.487 0.004 0.000 0.986 432 N HN 0.437 nan 8.380 nan 0.000 0.429 433 E N -0.399 119.799 120.200 -0.004 0.000 2.482 433 E HA 0.010 4.361 4.350 0.003 0.000 0.196 433 E C 1.012 177.611 176.600 -0.002 0.000 1.047 433 E CA 0.266 56.662 56.400 -0.006 0.000 0.869 433 E CB 0.268 29.960 29.700 -0.013 0.000 0.836 433 E HN 0.502 nan 8.360 nan 0.000 0.520 434 G N 1.529 110.330 108.800 0.002 0.000 2.184 434 G HA2 -0.217 3.745 3.960 0.003 0.000 0.206 434 G HA3 -0.217 3.745 3.960 0.003 0.000 0.206 434 G C 0.137 175.041 174.900 0.006 0.000 0.995 434 G CA -0.515 44.587 45.100 0.004 0.000 0.651 434 G HN 0.040 nan 8.290 nan 0.000 0.511 435 R N 0.708 121.212 120.500 0.006 0.000 2.594 435 R HA 0.339 4.680 4.340 0.003 0.000 0.272 435 R C -0.809 175.499 176.300 0.014 0.000 1.074 435 R CA -0.366 55.739 56.100 0.010 0.000 1.105 435 R CB 0.692 30.997 30.300 0.009 0.000 1.008 435 R HN 0.198 nan 8.270 nan 0.000 0.472 436 D N 3.062 123.472 120.400 0.016 0.000 2.347 436 D HA 0.070 4.712 4.640 0.003 0.000 0.235 436 D C 1.008 177.323 176.300 0.026 0.000 1.149 436 D CA -0.203 53.808 54.000 0.018 0.000 0.850 436 D CB 0.915 41.724 40.800 0.016 0.000 1.061 436 D HN 0.408 nan 8.370 nan 0.000 0.487 437 L N 3.147 124.388 121.223 0.030 0.000 2.201 437 L HA -0.068 4.274 4.340 0.003 0.000 0.212 437 L C 2.341 179.239 176.870 0.046 0.000 1.105 437 L CA 0.856 55.721 54.840 0.041 0.000 0.775 437 L CB -0.190 41.897 42.059 0.046 0.000 0.913 437 L HN 0.449 nan 8.230 nan 0.000 0.440 438 A N 0.261 123.102 122.820 0.035 0.000 1.969 438 A HA -0.154 4.168 4.320 0.003 0.000 0.218 438 A C 2.349 179.954 177.584 0.035 0.000 1.169 438 A CA 1.439 53.497 52.037 0.034 0.000 0.635 438 A CB -0.237 18.775 19.000 0.020 0.000 0.810 438 A HN 0.363 nan 8.150 nan 0.000 0.445 439 R N -1.235 119.284 120.500 0.032 0.000 2.221 439 R HA 0.158 4.500 4.340 0.003 0.000 0.195 439 R C 1.078 177.401 176.300 0.038 0.000 0.956 439 R CA 0.784 56.903 56.100 0.031 0.000 1.064 439 R CB 0.212 30.525 30.300 0.022 0.000 1.049 439 R HN 0.512 nan 8.270 nan 0.000 0.534 440 E N -0.144 120.081 120.200 0.041 0.000 2.501 440 E HA 0.119 4.470 4.350 0.003 0.000 0.201 440 E C 1.367 178.003 176.600 0.060 0.000 1.016 440 E CA 0.056 56.483 56.400 0.044 0.000 0.920 440 E CB 1.014 30.733 29.700 0.033 0.000 1.023 440 E HN 0.363 nan 8.360 nan 0.000 0.474 441 G N 1.538 110.381 108.800 0.071 0.000 2.476 441 G HA2 -0.296 3.665 3.960 0.003 0.000 0.218 441 G HA3 -0.296 3.665 3.960 0.003 0.000 0.218 441 G C 1.506 176.481 174.900 0.126 0.000 1.164 441 G CA 0.942 46.098 45.100 0.092 0.000 0.768 441 G HN 0.389 nan 8.290 nan 0.000 0.560 442 G N 0.516 109.409 108.800 0.155 0.000 2.422 442 G HA2 -0.168 3.794 3.960 0.003 0.000 0.218 442 G HA3 -0.168 3.794 3.960 0.003 0.000 0.218 442 G C 1.489 176.504 174.900 0.192 0.000 1.146 442 G CA 1.298 46.540 45.100 0.235 0.000 0.769 442 G HN 0.335 nan 8.290 nan 0.000 0.547 443 D N 0.153 120.623 120.400 0.118 0.000 2.144 443 D HA -0.073 4.568 4.640 0.003 0.000 0.200 443 D C 2.797 179.135 176.300 0.063 0.000 0.978 443 D CA 0.608 54.660 54.000 0.086 0.000 0.833 443 D CB -0.315 40.520 40.800 0.059 0.000 0.961 443 D HN 0.205 nan 8.370 nan 0.000 0.470 444 V N 1.475 121.419 119.914 0.052 0.000 2.261 444 V HA -0.216 3.906 4.120 0.003 0.000 0.246 444 V C 2.466 178.562 176.094 0.003 0.000 1.047 444 V CA 1.013 63.327 62.300 0.022 0.000 1.015 444 V CB -0.230 31.605 31.823 0.019 0.000 0.642 444 V HN 0.174 nan 8.190 nan 0.000 0.446 445 I N -0.120 120.448 120.570 -0.003 0.000 2.226 445 I HA -0.174 3.998 4.170 0.003 0.000 0.245 445 I C 2.657 178.699 176.117 -0.124 0.000 1.100 445 I CA 1.587 62.815 61.300 -0.120 0.000 1.374 445 I CB -1.219 36.632 38.000 -0.248 0.000 1.057 445 I HN 0.311 nan 8.210 nan 0.000 0.413 446 R N 0.291 120.799 120.500 0.014 0.000 2.081 446 R HA -0.120 4.221 4.340 0.003 0.000 0.235 446 R C 2.440 178.770 176.300 0.051 0.000 1.131 446 R CA 1.707 57.851 56.100 0.074 0.000 0.960 446 R CB -0.255 30.145 30.300 0.166 0.000 0.856 446 R HN 0.298 nan 8.270 nan 0.000 0.436 447 S N 0.563 116.290 115.700 0.045 0.000 2.382 447 S HA -0.122 4.349 4.470 0.003 0.000 0.228 447 S C 1.991 176.634 174.600 0.072 0.000 1.027 447 S CA 1.206 59.436 58.200 0.049 0.000 0.991 447 S CB -0.051 63.164 63.200 0.024 0.000 0.823 447 S HN 0.469 nan 8.310 nan 0.000 0.469 448 A N 0.667 123.513 122.820 0.044 0.000 1.930 448 A HA -0.067 4.255 4.320 0.003 0.000 0.215 448 A C 2.331 179.980 177.584 0.109 0.000 1.176 448 A CA 1.224 53.319 52.037 0.096 0.000 0.632 448 A CB -1.099 17.918 19.000 0.028 0.000 0.819 448 A HN 0.651 nan 8.150 nan 0.000 0.445 449 c N -0.316 118.283 118.600 -0.002 0.000 2.435 449 c HA -0.016 4.555 4.570 0.003 0.000 0.279 449 c C 2.502 176.607 174.090 0.025 0.000 1.321 449 c CA 0.988 57.298 56.329 -0.032 0.000 1.752 449 c CB -1.151 41.300 42.510 -0.099 0.000 1.959 449 c HN 0.575 nan 8.230 nan 0.000 0.500 450 K N -0.586 119.856 120.400 0.071 0.000 2.155 450 K HA -0.153 4.168 4.320 0.003 0.000 0.203 450 K C 1.810 178.487 176.600 0.127 0.000 1.052 450 K CA 1.453 57.791 56.287 0.086 0.000 0.948 450 K CB -0.136 32.420 32.500 0.094 0.000 0.728 450 K HN 0.733 nan 8.250 nan 0.000 0.448 451 W N 0.852 122.143 121.300 -0.014 0.000 2.494 451 W HA 0.092 4.753 4.660 0.002 0.000 0.286 451 W C 0.501 177.017 176.519 -0.004 0.000 1.218 451 W CA 0.447 57.787 57.345 -0.008 0.000 1.313 451 W CB 0.322 29.775 29.460 -0.012 0.000 1.105 451 W HN -0.261 nan 8.180 nan 0.000 0.561 452 S N 0.887 116.518 115.700 -0.116 0.000 2.438 452 S HA 0.298 4.769 4.470 0.003 0.000 0.316 452 S C -1.574 172.924 174.600 -0.170 0.000 1.084 452 S CA -1.590 56.415 58.200 -0.325 0.000 1.107 452 S CB 1.307 64.445 63.200 -0.103 0.000 0.981 452 S HN -0.144 nan 8.310 nan 0.000 0.466 453 P HA -0.041 nan 4.420 nan 0.000 0.217 453 P C 0.888 178.115 177.300 -0.120 0.000 1.150 453 P CA 0.981 64.081 63.100 -0.000 0.000 0.832 453 P CB 0.201 32.005 31.700 0.173 0.000 0.787 454 E N -0.549 119.583 120.200 -0.113 0.000 2.051 454 E HA -0.166 4.186 4.350 0.003 0.000 0.192 454 E C 1.869 178.348 176.600 -0.201 0.000 0.991 454 E CA 0.851 57.095 56.400 -0.260 0.000 0.799 454 E CB -1.262 28.363 29.700 -0.126 0.000 0.748 454 E HN 0.086 nan 8.360 nan 0.000 0.449 455 L N 0.561 121.699 121.223 -0.142 0.000 2.017 455 L HA -0.081 4.261 4.340 0.003 0.000 0.208 455 L C 2.068 178.832 176.870 -0.176 0.000 1.073 455 L CA 2.105 56.869 54.840 -0.127 0.000 0.745 455 L CB -1.025 40.981 42.059 -0.088 0.000 0.894 455 L HN 0.127 nan 8.230 nan 0.000 0.432 456 A N -0.451 122.271 122.820 -0.165 0.000 1.917 456 A HA -0.194 4.128 4.320 0.003 0.000 0.219 456 A C 2.461 179.911 177.584 -0.224 0.000 1.182 456 A CA 2.151 54.101 52.037 -0.146 0.000 0.633 456 A CB -1.234 17.716 19.000 -0.083 0.000 0.819 456 A HN 0.586 nan 8.150 nan 0.000 0.448 457 A N -0.361 122.224 122.820 -0.391 0.000 1.933 457 A HA 0.160 4.481 4.320 0.003 0.000 0.218 457 A C 2.500 179.677 177.584 -0.678 0.000 1.175 457 A CA 2.153 53.823 52.037 -0.612 0.000 0.628 457 A CB -0.962 17.309 19.000 -1.216 0.000 0.814 457 A HN 1.059 nan 8.150 nan 0.000 0.444 458 A N -0.767 121.721 122.820 -0.553 0.000 1.873 458 A HA -0.145 4.176 4.320 0.003 0.000 0.215 458 A C 2.309 179.788 177.584 -0.176 0.000 1.186 458 A CA 1.589 53.387 52.037 -0.398 0.000 0.616 458 A CB -1.375 17.651 19.000 0.045 0.000 0.823 458 A HN 0.621 nan 8.150 nan 0.000 0.442 459 c N -0.591 117.925 118.600 -0.139 0.000 2.391 459 c HA -0.143 4.429 4.570 0.003 0.000 0.276 459 c C 2.662 176.909 174.090 0.262 0.000 1.217 459 c CA 1.279 57.624 56.329 0.027 0.000 1.766 459 c CB -1.242 41.182 42.510 -0.143 0.000 2.046 459 c HN 0.650 nan 8.230 nan 0.000 0.475 460 E N 0.525 120.720 120.200 -0.008 0.000 2.072 460 E HA -0.148 4.203 4.350 0.003 0.000 0.191 460 E C 2.223 178.736 176.600 -0.146 0.000 0.985 460 E CA 1.259 57.630 56.400 -0.048 0.000 0.801 460 E CB -0.065 29.566 29.700 -0.117 0.000 0.750 460 E HN 0.511 nan 8.360 nan 0.000 0.452 461 V N -0.072 119.622 119.914 -0.368 0.000 2.427 461 V HA -0.187 3.934 4.120 0.003 0.000 0.248 461 V C 1.425 177.241 176.094 -0.463 0.000 1.051 461 V CA 1.209 63.153 62.300 -0.594 0.000 1.048 461 V CB -0.284 30.842 31.823 -1.161 0.000 0.666 461 V HN 0.394 nan 8.190 nan 0.000 0.456 462 W N -0.496 120.739 121.300 -0.107 0.000 2.818 462 W HA 0.357 5.018 4.660 0.003 0.000 0.403 462 W C 1.766 178.154 176.519 -0.218 0.000 0.991 462 W CA -1.024 56.167 57.345 -0.257 0.000 1.925 462 W CB -0.251 28.858 29.460 -0.585 0.000 1.166 462 W HN 0.246 nan 8.180 nan 0.000 0.605 463 K N 1.185 121.622 120.400 0.061 0.000 2.044 463 K HA -0.200 4.122 4.320 0.003 0.000 0.210 463 K C 1.290 177.684 176.600 -0.343 0.000 1.049 463 K CA 1.620 57.753 56.287 -0.255 0.000 0.927 463 K CB 0.302 32.714 32.500 -0.146 0.000 0.713 463 K HN -0.095 nan 8.250 nan 0.000 0.443 464 E N 0.321 120.417 120.200 -0.173 0.000 2.479 464 E HA 0.017 4.368 4.350 0.003 0.000 0.193 464 E C 0.003 176.537 176.600 -0.110 0.000 1.049 464 E CA 0.136 56.444 56.400 -0.152 0.000 0.870 464 E CB 0.348 29.981 29.700 -0.112 0.000 0.944 464 E HN 0.234 nan 8.360 nan 0.000 0.492 465 I N 2.073 122.610 120.570 -0.056 0.000 2.337 465 I HA 0.188 4.360 4.170 0.003 0.000 0.291 465 I C 0.397 176.528 176.117 0.023 0.000 1.046 465 I CA -0.015 61.268 61.300 -0.028 0.000 1.324 465 I CB 0.150 38.195 38.000 0.074 0.000 1.409 465 I HN -0.266 nan 8.210 nan 0.000 0.494 466 K N 5.610 125.887 120.400 -0.204 0.000 2.482 466 K HA 0.597 4.919 4.320 0.003 0.000 0.257 466 K C -1.492 174.879 176.600 -0.382 0.000 0.969 466 K CA -0.612 55.608 56.287 -0.112 0.000 0.842 466 K CB 2.632 35.101 32.500 -0.051 0.000 1.359 466 K HN 0.153 nan 8.250 nan 0.000 0.441 467 F N 1.550 121.593 119.950 0.155 0.000 2.532 467 F HA 0.293 4.822 4.527 0.003 0.000 0.365 467 F C -0.452 175.418 175.800 0.116 0.000 1.112 467 F CA -0.518 57.590 58.000 0.179 0.000 1.082 467 F CB 1.491 40.626 39.000 0.225 0.000 1.319 467 F HN 0.294 nan 8.300 nan 0.000 0.457 468 E N 3.654 123.847 120.200 -0.012 0.000 2.235 468 E HA 0.519 4.870 4.350 0.003 0.000 0.252 468 E C -1.265 175.141 176.600 -0.323 0.000 0.886 468 E CA -0.407 55.949 56.400 -0.073 0.000 0.767 468 E CB 1.657 31.302 29.700 -0.091 0.000 1.205 468 E HN 0.312 nan 8.360 nan 0.000 0.421 469 F N 0.372 120.370 119.950 0.080 0.000 2.629 469 F HA 0.215 4.744 4.527 0.003 0.000 0.316 469 F C 0.122 175.953 175.800 0.051 0.000 1.081 469 F CA -1.175 56.863 58.000 0.064 0.000 0.954 469 F CB 1.407 40.452 39.000 0.074 0.000 1.337 469 F HN 0.219 nan 8.300 nan 0.000 0.474 470 D N 0.938 121.492 120.400 0.257 0.000 2.417 470 D HA 0.128 4.769 4.640 0.003 0.000 0.250 470 D C -0.449 175.934 176.300 0.138 0.000 1.166 470 D CA 0.373 54.465 54.000 0.153 0.000 0.881 470 D CB 0.709 41.581 40.800 0.120 0.000 1.164 470 D HN 0.403 nan 8.370 nan 0.000 0.467 471 T N 5.790 120.409 114.554 0.108 0.000 2.834 471 T HA 0.066 4.418 4.350 0.003 0.000 0.298 471 T C 1.487 176.233 174.700 0.077 0.000 0.966 471 T CA -0.696 61.459 62.100 0.092 0.000 1.141 471 T CB 0.728 69.647 68.868 0.085 0.000 0.905 471 T HN 0.299 nan 8.240 nan 0.000 0.535 472 I N 1.767 122.377 120.570 0.066 0.000 2.270 472 I HA 0.023 4.194 4.170 0.003 0.000 0.239 472 I C 1.464 177.626 176.117 0.075 0.000 1.080 472 I CA 0.861 62.197 61.300 0.059 0.000 1.383 472 I CB -0.773 37.250 38.000 0.038 0.000 1.097 472 I HN 0.581 nan 8.210 nan 0.000 0.420 473 D N 2.721 123.173 120.400 0.087 0.000 2.600 473 D HA 0.051 4.693 4.640 0.003 0.000 0.226 473 D C 0.114 176.503 176.300 0.147 0.000 1.119 473 D CA 0.167 54.243 54.000 0.127 0.000 1.051 473 D CB -0.270 40.608 40.800 0.130 0.000 1.106 473 D HN 0.056 nan 8.370 nan 0.000 0.491 474 K N 1.478 121.949 120.400 0.118 0.000 2.126 474 K HA 0.336 4.657 4.320 0.003 0.000 0.257 474 K C 0.614 177.280 176.600 0.110 0.000 1.007 474 K CA -0.790 55.557 56.287 0.101 0.000 0.928 474 K CB 1.264 33.807 32.500 0.072 0.000 1.013 474 K HN 0.280 nan 8.250 nan 0.000 0.473 475 L N 0.000 121.275 121.223 0.086 0.000 2.949 475 L HA 0.000 4.342 4.340 0.003 0.000 0.249 475 L CA 0.000 54.881 54.840 0.068 0.000 0.813 475 L CB 0.000 42.076 42.059 0.029 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502