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 1pwe_1_F DATA FIRST_RESID 6 DATA SEQUENCE SLHVKTPLRD SMALSKVAGT SVFLKMDSSQ PSGSFKIRGI GHLCKMKAKQ DATA SEQUENCE GCKHFVCSSA GNAGMATAYA ARRLGLPATI VVPSTTPALT IERLKNEGAT DATA SEQUENCE VEVVGEMLDE AIQLAKALEK NNPGWVYISP FDDPLIWEGH TSLVKELKET DATA SEQUENCE LSAKPGAIVL SVGGGGLLCG VVQGLREVGW EDVPIIAMET FGAHSFHAAV DATA SEQUENCE KEGKLVTLPK ITSVAKALGV NTVGAQTLKL FYEHPIFSEV ISDQEAVTAI DATA SEQUENCE EKFVDDEKIL VEPACGAALA AVYSGVVCRL QAEARLQTPL ASLVVIVCGG DATA SEQUENCE SNISLAQLQA LKAQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.580 174.600 -0.033 0.000 1.055 6 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 6 S CB 0.000 63.228 63.200 0.047 0.000 0.593 7 L N 2.705 123.958 121.223 0.051 0.000 2.017 7 L HA -0.017 4.323 4.340 0.000 0.000 0.208 7 L C 1.485 178.457 176.870 0.169 0.000 1.073 7 L CA 1.423 56.337 54.840 0.122 0.000 0.745 7 L CB -0.742 41.400 42.059 0.138 0.000 0.894 7 L HN 0.686 nan 8.230 nan 0.000 0.432 8 H N -0.172 118.962 119.070 0.107 0.000 2.490 8 H HA 0.504 5.060 4.556 -0.000 0.000 0.354 8 H C -0.361 175.005 175.328 0.063 0.000 1.365 8 H CA -0.358 55.737 56.048 0.080 0.000 1.413 8 H CB 1.186 30.994 29.762 0.077 0.000 1.631 8 H HN -0.055 nan 8.280 nan 0.000 0.607 9 V N -2.314 117.583 119.914 -0.028 0.000 3.040 9 V HA 0.387 4.507 4.120 0.000 0.000 0.312 9 V C -0.127 175.995 176.094 0.048 0.000 1.115 9 V CA -1.369 60.880 62.300 -0.085 0.000 0.998 9 V CB 1.875 33.685 31.823 -0.022 0.000 1.042 9 V HN 0.872 nan 8.190 nan 0.000 0.433 10 K N 2.991 123.399 120.400 0.015 0.000 2.228 10 K HA 0.302 4.622 4.320 0.000 0.000 0.284 10 K C 0.365 176.996 176.600 0.051 0.000 1.088 10 K CA 0.121 56.446 56.287 0.063 0.000 0.941 10 K CB -0.109 32.413 32.500 0.035 0.000 1.158 10 K HN 1.087 nan 8.250 nan 0.000 0.438 11 T N 2.643 117.241 114.554 0.073 0.000 2.918 11 T HA 0.245 4.595 4.350 0.000 0.000 0.302 11 T C -1.990 172.734 174.700 0.040 0.000 1.045 11 T CA -1.551 60.582 62.100 0.054 0.000 1.114 11 T CB 0.801 69.710 68.868 0.068 0.000 0.965 11 T HN 0.405 nan 8.240 nan 0.000 0.540 12 P HA 0.183 nan 4.420 nan 0.000 0.271 12 P C -0.859 176.447 177.300 0.009 0.000 1.238 12 P CA -0.571 62.535 63.100 0.010 0.000 0.794 12 P CB 0.458 32.161 31.700 0.005 0.000 0.959 13 L N 1.536 122.744 121.223 -0.026 0.000 2.454 13 L HA 0.343 4.683 4.340 0.000 0.000 0.258 13 L C 0.280 177.085 176.870 -0.109 0.000 1.025 13 L CA -0.465 54.345 54.840 -0.050 0.000 0.901 13 L CB 0.522 42.529 42.059 -0.087 0.000 1.210 13 L HN 0.228 nan 8.230 nan 0.000 0.457 14 R N 1.589 122.070 120.500 -0.031 0.000 2.543 14 R HA 0.204 4.544 4.340 0.000 0.000 0.277 14 R C -0.533 175.767 176.300 -0.001 0.000 1.074 14 R CA -0.422 55.666 56.100 -0.020 0.000 1.076 14 R CB 0.660 30.987 30.300 0.044 0.000 0.993 14 R HN 0.455 nan 8.270 nan 0.000 0.459 15 D N 1.458 121.854 120.400 -0.007 0.000 2.499 15 D HA -0.012 4.628 4.640 0.000 0.000 0.225 15 D C -0.622 175.782 176.300 0.172 0.000 1.124 15 D CA -0.113 53.992 54.000 0.174 0.000 0.938 15 D CB 0.614 41.468 40.800 0.088 0.000 1.014 15 D HN 0.302 nan 8.370 nan 0.000 0.517 16 S N 3.922 119.737 115.700 0.191 0.000 2.457 16 S HA 0.030 4.500 4.470 0.000 0.000 0.294 16 S C 1.457 176.105 174.600 0.079 0.000 1.201 16 S CA -0.540 57.727 58.200 0.112 0.000 1.112 16 S CB 0.169 63.439 63.200 0.117 0.000 1.018 16 S HN 0.459 nan 8.310 nan 0.000 0.511 17 M N 5.670 125.304 119.600 0.057 0.000 2.159 17 M HA 0.044 4.524 4.480 0.000 0.000 0.263 17 M C 2.104 178.422 176.300 0.031 0.000 1.063 17 M CA 1.859 57.183 55.300 0.040 0.000 1.110 17 M CB -1.065 31.553 32.600 0.029 0.000 1.374 17 M HN 0.830 nan 8.290 nan 0.000 0.411 18 A N -0.748 122.094 122.820 0.037 0.000 1.855 18 A HA -0.084 4.236 4.320 0.000 0.000 0.215 18 A C 1.968 179.575 177.584 0.038 0.000 1.191 18 A CA 1.390 53.455 52.037 0.047 0.000 0.613 18 A CB -0.873 18.165 19.000 0.064 0.000 0.829 18 A HN 0.402 nan 8.150 nan 0.000 0.442 19 L N 0.074 121.308 121.223 0.018 0.000 2.217 19 L HA -0.042 4.298 4.340 0.000 0.000 0.211 19 L C 2.667 179.493 176.870 -0.073 0.000 1.107 19 L CA 1.625 56.421 54.840 -0.074 0.000 0.783 19 L CB -0.426 41.570 42.059 -0.105 0.000 0.919 19 L HN 0.277 nan 8.230 nan 0.000 0.442 20 S N -0.708 114.971 115.700 -0.034 0.000 2.368 20 S HA -0.200 4.270 4.470 0.000 0.000 0.224 20 S C 1.998 176.573 174.600 -0.041 0.000 1.029 20 S CA 1.122 59.292 58.200 -0.049 0.000 0.988 20 S CB -0.137 63.046 63.200 -0.028 0.000 0.838 20 S HN 0.379 nan 8.310 nan 0.000 0.462 21 K N 1.135 121.525 120.400 -0.017 0.000 2.057 21 K HA -0.086 4.234 4.320 0.000 0.000 0.207 21 K C 1.899 178.492 176.600 -0.012 0.000 1.049 21 K CA 1.298 57.580 56.287 -0.008 0.000 0.931 21 K CB -0.205 32.301 32.500 0.010 0.000 0.714 21 K HN 0.165 nan 8.250 nan 0.000 0.440 22 V N 0.988 120.895 119.914 -0.012 0.000 2.358 22 V HA -0.186 3.934 4.120 0.000 0.000 0.246 22 V C 2.330 178.399 176.094 -0.041 0.000 1.047 22 V CA 1.984 64.279 62.300 -0.009 0.000 1.035 22 V CB -0.437 31.387 31.823 0.003 0.000 0.658 22 V HN 0.495 nan 8.190 nan 0.000 0.452 23 A N -0.697 122.077 122.820 -0.076 0.000 2.067 23 A HA 0.321 4.641 4.320 0.000 0.000 0.217 23 A C 1.983 179.521 177.584 -0.076 0.000 1.156 23 A CA 1.141 53.125 52.037 -0.089 0.000 0.683 23 A CB -0.515 18.412 19.000 -0.121 0.000 0.808 23 A HN 1.295 nan 8.150 nan 0.000 0.455 24 G N -1.561 107.200 108.800 -0.064 0.000 2.160 24 G HA2 -0.059 3.901 3.960 0.000 0.000 0.244 24 G HA3 -0.059 3.901 3.960 0.000 0.000 0.244 24 G C 0.280 175.135 174.900 -0.075 0.000 1.022 24 G CA 1.114 46.179 45.100 -0.059 0.000 0.741 24 G HN 1.749 nan 8.290 nan 0.000 0.508 25 T N -1.791 112.707 114.554 -0.093 0.000 2.827 25 T HA 0.553 4.903 4.350 0.000 0.000 0.328 25 T C 0.034 174.643 174.700 -0.153 0.000 1.598 25 T CA 0.638 62.666 62.100 -0.120 0.000 1.043 25 T CB 1.061 69.848 68.868 -0.135 0.000 1.447 25 T HN 0.762 nan 8.240 nan 0.000 0.491 26 S N 1.669 117.249 115.700 -0.201 0.000 2.544 26 S HA 0.397 4.867 4.470 0.000 0.000 0.290 26 S C -0.157 174.202 174.600 -0.401 0.000 1.276 26 S CA -0.316 57.710 58.200 -0.290 0.000 1.075 26 S CB 0.011 62.972 63.200 -0.397 0.000 0.849 26 S HN 0.572 nan 8.310 nan 0.000 0.494 27 V N 5.835 125.585 119.914 -0.273 0.000 2.487 27 V HA 0.475 4.595 4.120 0.000 0.000 0.298 27 V C -0.498 175.626 176.094 0.050 0.000 1.028 27 V CA -0.597 61.590 62.300 -0.188 0.000 0.860 27 V CB 0.997 32.765 31.823 -0.091 0.000 0.991 27 V HN 0.793 nan 8.190 nan 0.000 0.427 28 F N 4.633 124.571 119.950 -0.020 0.000 2.469 28 F HA 0.615 5.142 4.527 -0.000 0.000 0.332 28 F C -0.075 175.732 175.800 0.012 0.000 1.103 28 F CA -1.076 56.925 58.000 0.002 0.000 0.979 28 F CB 1.870 40.870 39.000 0.001 0.000 1.137 28 F HN 0.194 nan 8.300 nan 0.000 0.463 29 L N 3.442 124.803 121.223 0.230 0.000 2.287 29 L HA 0.391 4.731 4.340 0.000 0.000 0.287 29 L C -0.396 176.544 176.870 0.116 0.000 1.022 29 L CA -0.987 53.947 54.840 0.158 0.000 0.814 29 L CB 1.526 43.709 42.059 0.207 0.000 1.217 29 L HN 0.401 nan 8.230 nan 0.000 0.420 30 K N 4.399 124.853 120.400 0.090 0.000 2.273 30 K HA 0.280 4.600 4.320 0.000 0.000 0.287 30 K C 0.150 176.794 176.600 0.073 0.000 1.089 30 K CA -0.233 56.097 56.287 0.072 0.000 0.909 30 K CB 0.558 33.094 32.500 0.061 0.000 1.123 30 K HN 0.409 nan 8.250 nan 0.000 0.473 31 M N 3.521 123.169 119.600 0.080 0.000 3.700 31 M HA 0.016 4.496 4.480 0.000 0.000 0.190 31 M C -0.134 176.214 176.300 0.081 0.000 1.422 31 M CA 0.221 55.576 55.300 0.091 0.000 1.646 31 M CB -0.813 31.837 32.600 0.083 0.000 1.154 31 M HN 0.493 nan 8.290 nan 0.000 0.506 32 D N 0.600 121.049 120.400 0.082 0.000 2.384 32 D HA -0.094 4.546 4.640 0.000 0.000 0.222 32 D C 1.826 178.176 176.300 0.083 0.000 0.976 32 D CA 0.887 54.943 54.000 0.094 0.000 0.915 32 D CB 0.226 41.104 40.800 0.130 0.000 0.896 32 D HN 0.506 nan 8.370 nan 0.000 0.523 33 S N -1.336 114.413 115.700 0.082 0.000 2.469 33 S HA -0.071 4.399 4.470 0.000 0.000 0.238 33 S C 1.783 176.408 174.600 0.042 0.000 0.998 33 S CA 0.632 58.874 58.200 0.071 0.000 0.957 33 S CB -0.027 63.235 63.200 0.104 0.000 0.764 33 S HN -0.020 nan 8.310 nan 0.000 0.514 34 S N 1.244 116.968 115.700 0.041 0.000 2.593 34 S HA 0.201 4.671 4.470 0.000 0.000 0.217 34 S C 0.545 175.141 174.600 -0.006 0.000 0.966 34 S CA -0.208 58.003 58.200 0.017 0.000 0.914 34 S CB -0.096 63.120 63.200 0.026 0.000 0.776 34 S HN 0.511 nan 8.310 nan 0.000 0.523 35 Q N 1.443 121.241 119.800 -0.003 0.000 2.392 35 Q HA 0.137 4.477 4.340 0.000 0.000 0.262 35 Q C -1.649 174.275 176.000 -0.128 0.000 1.003 35 Q CA -1.447 54.339 55.803 -0.028 0.000 0.888 35 Q CB 0.032 28.773 28.738 0.005 0.000 1.260 35 Q HN 0.054 nan 8.270 nan 0.000 0.435 36 P HA -0.234 nan 4.420 nan 0.000 0.215 36 P C 1.490 178.438 177.300 -0.586 0.000 1.163 36 P CA 2.090 64.886 63.100 -0.508 0.000 0.894 36 P CB 0.063 31.268 31.700 -0.826 0.000 0.791 37 S N -1.617 113.777 115.700 -0.510 0.000 2.402 37 S HA -0.096 4.374 4.470 0.000 0.000 0.233 37 S C 1.649 176.137 174.600 -0.186 0.000 1.030 37 S CA 2.032 60.047 58.200 -0.309 0.000 1.003 37 S CB -1.121 61.979 63.200 -0.166 0.000 0.813 37 S HN 0.348 nan 8.310 nan 0.000 0.477 38 G N -0.497 108.213 108.800 -0.150 0.000 2.205 38 G HA2 -0.077 3.883 3.960 0.000 0.000 0.180 38 G HA3 -0.077 3.883 3.960 0.000 0.000 0.180 38 G C 0.110 174.982 174.900 -0.046 0.000 1.004 38 G CA 0.346 45.397 45.100 -0.081 0.000 0.670 38 G HN 1.717 nan 8.290 nan 0.000 0.496 39 S N -0.918 114.740 115.700 -0.070 0.000 2.625 39 S HA 0.647 5.117 4.470 0.000 0.000 0.271 39 S C 0.700 175.249 174.600 -0.084 0.000 1.161 39 S CA -0.058 58.114 58.200 -0.046 0.000 0.820 39 S CB 0.690 63.824 63.200 -0.110 0.000 1.137 39 S HN 1.336 nan 8.310 nan 0.000 0.470 40 F N 0.769 120.681 119.950 -0.063 0.000 2.333 40 F HA 0.267 4.794 4.527 -0.000 0.000 0.300 40 F C 1.737 177.475 175.800 -0.103 0.000 1.083 40 F CA 0.777 58.724 58.000 -0.090 0.000 1.395 40 F CB -0.568 38.342 39.000 -0.149 0.000 1.056 40 F HN 0.541 nan 8.300 nan 0.000 0.529 41 K N 0.561 120.179 120.400 -1.302 0.000 2.281 41 K HA -0.174 4.146 4.320 0.000 0.000 0.203 41 K C 1.911 178.371 176.600 -0.232 0.000 1.046 41 K CA 1.417 57.160 56.287 -0.907 0.000 0.938 41 K CB -0.499 31.582 32.500 -0.698 0.000 0.737 41 K HN 0.383 nan 8.250 nan 0.000 0.458 42 I N 1.581 122.064 120.570 -0.146 0.000 2.614 42 I HA -0.228 3.942 4.170 0.000 0.000 0.258 42 I C 1.813 177.979 176.117 0.083 0.000 1.189 42 I CA 1.151 62.452 61.300 0.001 0.000 1.462 42 I CB -0.078 37.940 38.000 0.029 0.000 1.092 42 I HN 0.043 nan 8.210 nan 0.000 0.442 43 R N 0.111 120.657 120.500 0.077 0.000 2.109 43 R HA -0.129 4.211 4.340 0.000 0.000 0.227 43 R C 2.338 178.698 176.300 0.101 0.000 1.132 43 R CA 1.740 57.849 56.100 0.015 0.000 0.907 43 R CB -1.456 28.857 30.300 0.020 0.000 0.825 43 R HN 0.481 nan 8.270 nan 0.000 0.432 44 G N 1.421 110.359 108.800 0.230 0.000 2.421 44 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 44 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 44 G C 1.417 176.314 174.900 -0.005 0.000 1.171 44 G CA 0.610 45.662 45.100 -0.079 0.000 0.775 44 G HN 0.090 nan 8.290 nan 0.000 0.543 45 I N 1.821 122.412 120.570 0.036 0.000 2.226 45 I HA -0.081 4.089 4.170 0.000 0.000 0.245 45 I C 3.014 179.109 176.117 -0.037 0.000 1.100 45 I CA 1.418 62.708 61.300 -0.018 0.000 1.374 45 I CB -1.558 36.422 38.000 -0.034 0.000 1.057 45 I HN 0.241 nan 8.210 nan 0.000 0.413 46 G N -0.362 108.449 108.800 0.018 0.000 2.408 46 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 46 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 46 G C 1.635 176.558 174.900 0.037 0.000 1.150 46 G CA 1.047 46.160 45.100 0.021 0.000 0.776 46 G HN 0.426 nan 8.290 nan 0.000 0.542 47 H N 0.081 119.156 119.070 0.008 0.000 2.321 47 H HA 0.040 4.596 4.556 -0.000 0.000 0.300 47 H C 2.325 177.646 175.328 -0.012 0.000 1.087 47 H CA 1.307 57.359 56.048 0.008 0.000 1.319 47 H CB -0.242 29.512 29.762 -0.014 0.000 1.379 47 H HN 0.151 nan 8.280 nan 0.000 0.501 48 L N -0.054 121.112 121.223 -0.095 0.000 2.046 48 L HA -0.202 4.138 4.340 0.000 0.000 0.208 48 L C 2.196 179.026 176.870 -0.067 0.000 1.077 48 L CA 1.831 56.603 54.840 -0.113 0.000 0.747 48 L CB -1.264 40.765 42.059 -0.050 0.000 0.896 48 L HN 0.517 nan 8.230 nan 0.000 0.432 49 C N 0.083 119.342 119.300 -0.069 0.000 2.429 49 C HA -0.169 4.291 4.460 0.000 0.000 0.277 49 C C 2.843 177.854 174.990 0.036 0.000 1.262 49 C CA 1.171 60.159 59.018 -0.050 0.000 1.733 49 C CB -0.729 26.707 27.740 -0.506 0.000 2.010 49 C HN 0.512 nan 8.230 nan 0.000 0.483 50 K N 0.069 120.430 120.400 -0.065 0.000 2.097 50 K HA -0.187 4.133 4.320 0.000 0.000 0.206 50 K C 2.013 178.582 176.600 -0.052 0.000 1.049 50 K CA 1.497 57.757 56.287 -0.046 0.000 0.933 50 K CB -0.244 32.220 32.500 -0.060 0.000 0.717 50 K HN 0.283 nan 8.250 nan 0.000 0.442 51 M N 1.231 120.754 119.600 -0.128 0.000 2.086 51 M HA -0.117 4.363 4.480 0.000 0.000 0.261 51 M C 1.719 177.998 176.300 -0.034 0.000 1.067 51 M CA 1.655 56.880 55.300 -0.124 0.000 1.116 51 M CB -0.014 32.460 32.600 -0.210 0.000 1.348 51 M HN -0.053 nan 8.290 nan 0.000 0.407 52 K N -0.146 120.267 120.400 0.021 0.000 2.097 52 K HA 0.023 4.343 4.320 0.000 0.000 0.205 52 K C 2.037 178.655 176.600 0.030 0.000 1.050 52 K CA 1.417 57.729 56.287 0.041 0.000 0.938 52 K CB -0.953 31.610 32.500 0.105 0.000 0.718 52 K HN 0.439 nan 8.250 nan 0.000 0.442 53 A N 1.560 124.443 122.820 0.106 0.000 1.883 53 A HA -0.214 4.106 4.320 0.000 0.000 0.217 53 A C 2.180 179.773 177.584 0.015 0.000 1.186 53 A CA 1.934 54.017 52.037 0.077 0.000 0.624 53 A CB -0.364 18.709 19.000 0.121 0.000 0.822 53 A HN 0.171 nan 8.150 nan 0.000 0.444 54 K N -0.115 120.289 120.400 0.007 0.000 2.103 54 K HA -0.122 4.198 4.320 0.000 0.000 0.207 54 K C 1.899 178.493 176.600 -0.010 0.000 1.048 54 K CA 1.594 57.877 56.287 -0.006 0.000 0.930 54 K CB -0.193 32.299 32.500 -0.013 0.000 0.716 54 K HN 0.655 nan 8.250 nan 0.000 0.444 55 Q N -1.007 118.785 119.800 -0.012 0.000 2.431 55 Q HA 0.117 4.457 4.340 0.000 0.000 0.210 55 Q C 0.483 176.472 176.000 -0.019 0.000 0.958 55 Q CA 0.509 56.304 55.803 -0.015 0.000 0.957 55 Q CB 0.503 29.232 28.738 -0.016 0.000 1.007 55 Q HN 0.503 nan 8.270 nan 0.000 0.511 56 G N 0.634 109.421 108.800 -0.022 0.000 2.157 56 G HA2 -0.310 3.650 3.960 0.000 0.000 0.239 56 G HA3 -0.310 3.650 3.960 0.000 0.000 0.239 56 G C 0.272 175.142 174.900 -0.049 0.000 0.982 56 G CA -0.157 44.927 45.100 -0.026 0.000 0.650 56 G HN 0.478 nan 8.290 nan 0.000 0.527 57 C N 1.559 120.805 119.300 -0.090 0.000 2.611 57 C HA 0.512 4.972 4.460 0.000 0.000 0.416 57 C C 1.836 176.698 174.990 -0.213 0.000 1.366 57 C CA 1.085 59.987 59.018 -0.193 0.000 1.761 57 C CB 0.076 27.602 27.740 -0.357 0.000 2.619 57 C HN 0.670 nan 8.230 nan 0.000 0.606 58 K N 3.009 123.287 120.400 -0.204 0.000 2.402 58 K HA 0.275 4.595 4.320 0.000 0.000 0.204 58 K C -0.028 176.403 176.600 -0.282 0.000 1.056 58 K CA -0.072 56.118 56.287 -0.161 0.000 1.069 58 K CB 0.222 32.717 32.500 -0.008 0.000 0.888 58 K HN 0.891 nan 8.250 nan 0.000 0.546 59 H N -0.615 118.048 119.070 -0.678 0.000 3.151 59 H HA 0.299 4.855 4.556 -0.000 0.000 0.333 59 H C -1.817 172.979 175.328 -0.887 0.000 1.093 59 H CA -0.744 54.765 56.048 -0.899 0.000 1.342 59 H CB 1.000 29.741 29.762 -1.702 0.000 1.983 59 H HN -0.035 nan 8.280 nan 0.000 0.503 60 F N 3.937 123.775 119.950 -0.187 0.000 2.421 60 F HA 0.564 5.091 4.527 0.000 0.000 0.337 60 F C -0.373 175.463 175.800 0.060 0.000 1.105 60 F CA -0.720 57.251 58.000 -0.049 0.000 1.049 60 F CB 1.678 40.632 39.000 -0.078 0.000 1.139 60 F HN 0.161 nan 8.300 nan 0.000 0.479 61 V N 2.624 122.718 119.914 0.300 0.000 2.588 61 V HA 0.510 4.630 4.120 0.000 0.000 0.304 61 V C -0.887 175.418 176.094 0.351 0.000 1.042 61 V CA -0.825 61.663 62.300 0.313 0.000 0.877 61 V CB 1.884 33.924 31.823 0.362 0.000 0.996 61 V HN 0.969 nan 8.190 nan 0.000 0.425 62 C N 3.307 122.771 119.300 0.274 0.000 2.898 62 C HA 0.717 5.177 4.460 0.000 0.000 0.304 62 C C 1.001 176.139 174.990 0.246 0.000 1.237 62 C CA 0.239 59.375 59.018 0.196 0.000 1.529 62 C CB 1.955 29.742 27.740 0.079 0.000 2.021 62 C HN 1.040 nan 8.230 nan 0.000 0.474 63 S N 2.085 117.940 115.700 0.257 0.000 2.664 63 S HA 0.360 4.830 4.470 0.000 0.000 0.245 63 S C -0.163 174.507 174.600 0.117 0.000 1.019 63 S CA -0.230 58.096 58.200 0.211 0.000 0.996 63 S CB -0.121 63.245 63.200 0.277 0.000 0.878 63 S HN 0.677 nan 8.310 nan 0.000 0.493 64 S N 1.157 116.908 115.700 0.084 0.000 2.478 64 S HA 0.718 5.188 4.470 0.000 0.000 0.312 64 S C 0.789 175.417 174.600 0.046 0.000 1.094 64 S CA -0.406 57.827 58.200 0.055 0.000 1.081 64 S CB 1.648 64.874 63.200 0.043 0.000 1.007 64 S HN 0.542 nan 8.310 nan 0.000 0.475 65 A N 2.791 125.635 122.820 0.040 0.000 2.218 65 A HA 0.419 4.739 4.320 0.000 0.000 0.209 65 A C 1.253 178.851 177.584 0.024 0.000 1.168 65 A CA 0.649 52.706 52.037 0.034 0.000 0.804 65 A CB -0.455 18.565 19.000 0.033 0.000 0.834 65 A HN 0.783 nan 8.150 nan 0.000 0.482 66 G N -0.547 108.266 108.800 0.022 0.000 2.783 66 G HA2 0.151 4.111 3.960 0.000 0.000 0.182 66 G HA3 0.151 4.111 3.960 0.000 0.000 0.182 66 G C 0.736 175.634 174.900 -0.002 0.000 1.516 66 G CA 0.112 45.220 45.100 0.013 0.000 1.079 66 G HN 0.253 nan 8.290 nan 0.000 0.573 67 N N 0.520 119.211 118.700 -0.016 0.000 2.149 67 N HA -0.167 4.573 4.740 0.000 0.000 0.188 67 N C 2.389 177.859 175.510 -0.067 0.000 1.019 67 N CA 1.379 54.397 53.050 -0.053 0.000 0.857 67 N CB -0.486 37.951 38.487 -0.083 0.000 0.997 67 N HN 0.422 nan 8.380 nan 0.000 0.426 68 A N 0.873 123.665 122.820 -0.046 0.000 1.902 68 A HA -0.033 4.287 4.320 0.000 0.000 0.217 68 A C 2.436 180.005 177.584 -0.025 0.000 1.181 68 A CA 1.987 54.001 52.037 -0.038 0.000 0.623 68 A CB -1.181 17.818 19.000 -0.002 0.000 0.818 68 A HN 0.369 nan 8.150 nan 0.000 0.443 69 G N -1.109 107.688 108.800 -0.004 0.000 2.402 69 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 69 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 69 G C 1.530 176.432 174.900 0.003 0.000 1.162 69 G CA 1.177 46.283 45.100 0.010 0.000 0.777 69 G HN 0.314 nan 8.290 nan 0.000 0.539 70 M N 1.277 120.874 119.600 -0.004 0.000 2.080 70 M HA -0.010 4.470 4.480 0.000 0.000 0.260 70 M C 3.033 179.337 176.300 0.007 0.000 1.068 70 M CA 1.424 56.724 55.300 -0.001 0.000 1.109 70 M CB -1.267 31.320 32.600 -0.021 0.000 1.342 70 M HN 0.326 nan 8.290 nan 0.000 0.405 71 A N -0.223 122.582 122.820 -0.024 0.000 1.908 71 A HA -0.156 4.164 4.320 0.000 0.000 0.218 71 A C 2.326 179.899 177.584 -0.019 0.000 1.181 71 A CA 2.374 54.402 52.037 -0.016 0.000 0.627 71 A CB -1.144 17.818 19.000 -0.064 0.000 0.818 71 A HN 0.499 nan 8.150 nan 0.000 0.445 72 T N 0.314 114.833 114.554 -0.057 0.000 2.674 72 T HA -0.023 4.327 4.350 0.000 0.000 0.265 72 T C 2.275 176.897 174.700 -0.131 0.000 1.039 72 T CA 1.736 63.760 62.100 -0.126 0.000 1.150 72 T CB -0.569 68.260 68.868 -0.065 0.000 0.864 72 T HN 0.613 nan 8.240 nan 0.000 0.427 73 A N 0.635 123.430 122.820 -0.042 0.000 1.908 73 A HA -0.154 4.166 4.320 0.000 0.000 0.218 73 A C 2.134 179.702 177.584 -0.027 0.000 1.181 73 A CA 1.891 53.912 52.037 -0.028 0.000 0.627 73 A CB -1.107 17.901 19.000 0.013 0.000 0.818 73 A HN 0.619 nan 8.150 nan 0.000 0.445 74 Y N 0.488 120.728 120.300 -0.100 0.000 2.200 74 Y HA -0.030 4.520 4.550 0.000 0.000 0.290 74 Y C 2.617 178.445 175.900 -0.120 0.000 1.137 74 Y CA 1.171 59.217 58.100 -0.090 0.000 1.163 74 Y CB -0.525 37.893 38.460 -0.069 0.000 0.988 74 Y HN 0.304 nan 8.280 nan 0.000 0.518 75 A N 0.595 123.303 122.820 -0.186 0.000 1.902 75 A HA -0.094 4.226 4.320 0.000 0.000 0.217 75 A C 2.442 179.787 177.584 -0.398 0.000 1.181 75 A CA 1.873 53.715 52.037 -0.326 0.000 0.623 75 A CB -1.527 17.288 19.000 -0.308 0.000 0.818 75 A HN 0.605 nan 8.150 nan 0.000 0.443 76 A N -0.344 122.239 122.820 -0.395 0.000 1.865 76 A HA -0.211 4.109 4.320 0.000 0.000 0.217 76 A C 2.271 179.740 177.584 -0.191 0.000 1.191 76 A CA 1.850 53.726 52.037 -0.269 0.000 0.623 76 A CB -0.587 18.320 19.000 -0.154 0.000 0.826 76 A HN 0.531 nan 8.150 nan 0.000 0.444 77 R N -0.918 119.454 120.500 -0.215 0.000 2.096 77 R HA -0.167 4.173 4.340 0.000 0.000 0.240 77 R C 2.373 178.534 176.300 -0.232 0.000 1.139 77 R CA 1.583 57.566 56.100 -0.194 0.000 0.952 77 R CB -0.197 29.996 30.300 -0.178 0.000 0.854 77 R HN 0.368 nan 8.270 nan 0.000 0.436 78 R N 0.332 120.609 120.500 -0.372 0.000 2.120 78 R HA -0.083 4.257 4.340 0.000 0.000 0.234 78 R C 2.014 178.195 176.300 -0.198 0.000 1.123 78 R CA 0.959 56.856 56.100 -0.339 0.000 0.975 78 R CB -0.420 29.567 30.300 -0.521 0.000 0.866 78 R HN 0.335 nan 8.270 nan 0.000 0.446 79 L N 0.200 121.321 121.223 -0.172 0.000 2.612 79 L HA 0.182 4.522 4.340 0.000 0.000 0.230 79 L C 0.783 177.621 176.870 -0.053 0.000 1.140 79 L CA 0.259 55.048 54.840 -0.084 0.000 0.896 79 L CB -0.169 41.869 42.059 -0.036 0.000 1.065 79 L HN 0.304 nan 8.230 nan 0.000 0.447 80 G N 1.054 109.807 108.800 -0.079 0.000 2.273 80 G HA2 -0.284 3.676 3.960 0.000 0.000 0.280 80 G HA3 -0.284 3.676 3.960 0.000 0.000 0.280 80 G C -0.154 174.714 174.900 -0.053 0.000 1.047 80 G CA 0.257 45.319 45.100 -0.063 0.000 0.869 80 G HN 0.299 nan 8.290 nan 0.000 0.502 81 L N -0.728 120.465 121.223 -0.049 0.000 2.354 81 L HA 0.581 4.921 4.340 0.000 0.000 0.264 81 L C -2.152 174.635 176.870 -0.138 0.000 1.008 81 L CA -2.697 52.106 54.840 -0.061 0.000 0.819 81 L CB 2.398 44.491 42.059 0.056 0.000 1.339 81 L HN -0.126 nan 8.230 nan 0.000 0.420 82 P HA 0.358 nan 4.420 nan 0.000 0.274 82 P C -1.422 175.518 177.300 -0.600 0.000 1.237 82 P CA -0.365 62.426 63.100 -0.516 0.000 0.793 82 P CB 0.942 32.164 31.700 -0.797 0.000 0.977 83 A N 0.670 123.257 122.820 -0.388 0.000 2.455 83 A HA 0.671 4.991 4.320 0.000 0.000 0.300 83 A C -0.974 176.636 177.584 0.043 0.000 1.040 83 A CA -0.343 51.622 52.037 -0.120 0.000 0.697 83 A CB 1.018 19.997 19.000 -0.034 0.000 1.265 83 A HN 0.388 nan 8.150 nan 0.000 0.407 84 T N 3.406 118.074 114.554 0.190 0.000 2.841 84 T HA 0.534 4.884 4.350 0.000 0.000 0.285 84 T C -0.494 174.302 174.700 0.161 0.000 0.991 84 T CA -0.275 61.945 62.100 0.199 0.000 0.966 84 T CB 0.655 69.675 68.868 0.255 0.000 0.962 84 T HN 0.451 nan 8.240 nan 0.000 0.438 85 I N 3.686 124.330 120.570 0.123 0.000 2.354 85 I HA 0.401 4.571 4.170 0.000 0.000 0.292 85 I C -0.080 176.102 176.117 0.108 0.000 0.989 85 I CA -0.955 60.413 61.300 0.113 0.000 1.188 85 I CB 1.400 39.448 38.000 0.080 0.000 1.342 85 I HN 0.307 nan 8.210 nan 0.000 0.457 86 V N 7.136 127.122 119.914 0.120 0.000 2.370 86 V HA 0.501 4.621 4.120 0.000 0.000 0.279 86 V C 0.197 176.340 176.094 0.081 0.000 1.029 86 V CA -0.609 61.749 62.300 0.098 0.000 0.870 86 V CB 1.757 33.640 31.823 0.101 0.000 0.984 86 V HN 0.593 nan 8.190 nan 0.000 0.451 87 V N 3.899 123.850 119.914 0.062 0.000 2.962 87 V HA 0.803 4.923 4.120 0.000 0.000 0.313 87 V C -2.710 173.407 176.094 0.039 0.000 1.099 87 V CA -2.537 59.793 62.300 0.050 0.000 0.971 87 V CB 2.436 34.286 31.823 0.045 0.000 1.028 87 V HN 0.637 nan 8.190 nan 0.000 0.430 88 P HA 0.188 nan 4.420 nan 0.000 0.274 88 P C 0.921 178.235 177.300 0.024 0.000 1.237 88 P CA 0.304 63.419 63.100 0.025 0.000 0.793 88 P CB 1.504 33.217 31.700 0.022 0.000 0.977 89 S N 0.107 115.819 115.700 0.021 0.000 2.465 89 S HA -0.120 4.350 4.470 0.000 0.000 0.241 89 S C 1.195 175.806 174.600 0.018 0.000 1.000 89 S CA 1.514 59.726 58.200 0.019 0.000 0.964 89 S CB -1.769 61.441 63.200 0.017 0.000 0.763 89 S HN 0.634 nan 8.310 nan 0.000 0.512 90 T N 0.048 114.613 114.554 0.018 0.000 3.406 90 T HA 0.307 4.657 4.350 0.000 0.000 0.244 90 T C 0.049 174.760 174.700 0.019 0.000 0.949 90 T CA -0.425 61.686 62.100 0.018 0.000 0.926 90 T CB -0.657 68.221 68.868 0.017 0.000 1.089 90 T HN 0.217 nan 8.240 nan 0.000 0.604 91 T N 3.749 118.316 114.554 0.020 0.000 2.824 91 T HA 0.506 4.856 4.350 0.000 0.000 0.280 91 T C -2.576 172.136 174.700 0.020 0.000 0.995 91 T CA -1.315 60.798 62.100 0.022 0.000 1.009 91 T CB 1.391 70.274 68.868 0.025 0.000 0.955 91 T HN 0.104 nan 8.240 nan 0.000 0.452 92 P HA 0.246 nan 4.420 nan 0.000 0.268 92 P C 0.505 177.816 177.300 0.018 0.000 1.204 92 P CA -0.262 62.849 63.100 0.017 0.000 0.768 92 P CB 0.458 32.168 31.700 0.017 0.000 0.842 93 A N 3.800 126.630 122.820 0.017 0.000 1.948 93 A HA -0.171 4.149 4.320 0.000 0.000 0.220 93 A C 1.895 179.488 177.584 0.017 0.000 1.177 93 A CA 1.340 53.387 52.037 0.017 0.000 0.636 93 A CB -1.136 17.873 19.000 0.015 0.000 0.815 93 A HN 0.534 nan 8.150 nan 0.000 0.449 94 L N -0.181 121.051 121.223 0.015 0.000 2.093 94 L HA -0.108 4.232 4.340 0.000 0.000 0.208 94 L C 2.504 179.383 176.870 0.016 0.000 1.085 94 L CA 2.426 57.274 54.840 0.015 0.000 0.755 94 L CB -1.666 40.401 42.059 0.013 0.000 0.904 94 L HN 0.417 nan 8.230 nan 0.000 0.435 95 T N -0.180 114.384 114.554 0.017 0.000 2.821 95 T HA -0.100 4.250 4.350 0.000 0.000 0.267 95 T C 2.034 176.746 174.700 0.020 0.000 1.046 95 T CA 0.981 63.092 62.100 0.018 0.000 1.139 95 T CB -0.016 68.864 68.868 0.019 0.000 0.871 95 T HN 0.215 nan 8.240 nan 0.000 0.454 96 I N 0.920 121.504 120.570 0.022 0.000 2.286 96 I HA -0.120 4.050 4.170 0.000 0.000 0.248 96 I C 2.692 178.824 176.117 0.024 0.000 1.115 96 I CA 0.994 62.309 61.300 0.025 0.000 1.392 96 I CB -0.258 37.758 38.000 0.026 0.000 1.065 96 I HN 0.123 nan 8.210 nan 0.000 0.418 97 E N 0.674 120.887 120.200 0.020 0.000 2.077 97 E HA -0.198 4.152 4.350 0.000 0.000 0.193 97 E C 2.207 178.818 176.600 0.018 0.000 0.989 97 E CA 0.955 57.366 56.400 0.019 0.000 0.800 97 E CB -0.284 29.426 29.700 0.016 0.000 0.746 97 E HN 0.393 nan 8.360 nan 0.000 0.452 98 R N 0.058 120.568 120.500 0.017 0.000 2.091 98 R HA -0.149 4.191 4.340 0.000 0.000 0.238 98 R C 2.275 178.586 176.300 0.019 0.000 1.136 98 R CA 0.886 56.995 56.100 0.015 0.000 0.959 98 R CB -0.169 30.138 30.300 0.012 0.000 0.856 98 R HN 0.076 nan 8.270 nan 0.000 0.437 99 L N 1.173 122.409 121.223 0.022 0.000 1.994 99 L HA -0.183 4.157 4.340 0.000 0.000 0.208 99 L C 2.106 178.992 176.870 0.026 0.000 1.071 99 L CA 1.844 56.700 54.840 0.026 0.000 0.745 99 L CB -0.729 41.348 42.059 0.030 0.000 0.892 99 L HN 0.058 nan 8.230 nan 0.000 0.431 100 K N -0.551 119.865 120.400 0.026 0.000 2.103 100 K HA -0.159 4.161 4.320 0.000 0.000 0.207 100 K C 1.591 178.203 176.600 0.021 0.000 1.048 100 K CA 1.312 57.613 56.287 0.024 0.000 0.930 100 K CB -0.184 32.331 32.500 0.024 0.000 0.716 100 K HN 0.303 nan 8.250 nan 0.000 0.444 101 N N 1.021 119.733 118.700 0.021 0.000 2.609 101 N HA -0.097 4.643 4.740 0.000 0.000 0.190 101 N C 0.595 176.121 175.510 0.026 0.000 1.157 101 N CA 0.759 53.822 53.050 0.021 0.000 0.918 101 N CB 0.203 38.702 38.487 0.019 0.000 0.978 101 N HN 0.204 nan 8.380 nan 0.000 0.448 102 E N -0.524 119.694 120.200 0.030 0.000 2.463 102 E HA 0.155 4.505 4.350 0.000 0.000 0.193 102 E C 0.866 177.475 176.600 0.016 0.000 1.041 102 E CA -0.157 56.267 56.400 0.041 0.000 0.879 102 E CB 0.144 29.878 29.700 0.056 0.000 0.997 102 E HN 0.319 nan 8.360 nan 0.000 0.478 103 G N 1.296 110.101 108.800 0.008 0.000 2.143 103 G HA2 -0.287 3.673 3.960 0.000 0.000 0.249 103 G HA3 -0.287 3.673 3.960 0.000 0.000 0.249 103 G C 0.449 175.341 174.900 -0.012 0.000 0.981 103 G CA 0.279 45.374 45.100 -0.007 0.000 0.665 103 G HN 0.476 nan 8.290 nan 0.000 0.528 104 A N -0.326 122.495 122.820 0.002 0.000 2.293 104 A HA 0.814 5.134 4.320 0.000 0.000 0.302 104 A C 0.574 178.176 177.584 0.029 0.000 1.119 104 A CA 0.576 52.617 52.037 0.007 0.000 0.823 104 A CB 0.794 19.804 19.000 0.018 0.000 1.097 104 A HN 0.653 nan 8.150 nan 0.000 0.491 105 T N 1.283 115.867 114.554 0.050 0.000 2.817 105 T HA 0.471 4.821 4.350 0.000 0.000 0.293 105 T C -0.333 174.414 174.700 0.079 0.000 0.964 105 T CA -0.075 62.069 62.100 0.073 0.000 1.085 105 T CB 0.730 69.666 68.868 0.114 0.000 0.921 105 T HN 0.407 nan 8.240 nan 0.000 0.502 106 V N 3.610 123.564 119.914 0.068 0.000 2.384 106 V HA 0.369 4.489 4.120 0.000 0.000 0.287 106 V C 0.014 176.148 176.094 0.067 0.000 1.020 106 V CA -0.809 61.531 62.300 0.066 0.000 0.850 106 V CB 1.514 33.368 31.823 0.051 0.000 0.987 106 V HN 0.755 nan 8.190 nan 0.000 0.436 107 E N 3.720 123.965 120.200 0.075 0.000 2.014 107 E HA 0.378 4.728 4.350 0.000 0.000 0.275 107 E C -0.742 175.890 176.600 0.054 0.000 0.997 107 E CA -0.181 56.259 56.400 0.067 0.000 0.804 107 E CB 1.246 30.993 29.700 0.079 0.000 1.090 107 E HN 0.489 nan 8.360 nan 0.000 0.401 108 V N 5.743 125.683 119.914 0.044 0.000 2.389 108 V HA 0.166 4.286 4.120 0.000 0.000 0.264 108 V C 0.588 176.700 176.094 0.030 0.000 1.049 108 V CA -0.298 62.023 62.300 0.036 0.000 0.932 108 V CB 0.853 32.694 31.823 0.031 0.000 1.011 108 V HN 0.505 nan 8.190 nan 0.000 0.475 109 V N 4.949 124.881 119.914 0.029 0.000 3.859 109 V HA 0.740 4.860 4.120 0.000 0.000 0.277 109 V C 1.302 177.407 176.094 0.018 0.000 1.173 109 V CA 0.495 62.809 62.300 0.023 0.000 0.872 109 V CB 1.719 33.556 31.823 0.022 0.000 1.240 109 V HN 0.864 nan 8.190 nan 0.000 0.437 110 G N -0.440 108.368 108.800 0.014 0.000 2.489 110 G HA2 0.172 4.132 3.960 0.000 0.000 0.271 110 G HA3 0.172 4.132 3.960 0.000 0.000 0.271 110 G C 0.517 175.425 174.900 0.013 0.000 1.427 110 G CA 0.523 45.630 45.100 0.012 0.000 1.057 110 G HN 0.877 nan 8.290 nan 0.000 0.532 111 E N -1.632 118.575 120.200 0.012 0.000 2.400 111 E HA 0.100 4.450 4.350 0.000 0.000 0.195 111 E C 0.887 177.494 176.600 0.011 0.000 1.012 111 E CA 0.076 56.483 56.400 0.012 0.000 0.875 111 E CB 0.014 29.721 29.700 0.012 0.000 0.859 111 E HN 0.299 nan 8.360 nan 0.000 0.498 112 M N 1.719 121.325 119.600 0.009 0.000 2.156 112 M HA 0.088 4.568 4.480 0.000 0.000 0.345 112 M C 0.095 176.399 176.300 0.007 0.000 1.398 112 M CA -0.561 54.743 55.300 0.008 0.000 1.148 112 M CB 1.146 33.749 32.600 0.006 0.000 1.663 112 M HN 0.108 nan 8.290 nan 0.000 0.464 113 L N 2.538 123.764 121.223 0.006 0.000 2.089 113 L HA -0.277 4.063 4.340 0.000 0.000 0.213 113 L C 1.886 178.756 176.870 0.001 0.000 1.079 113 L CA 1.894 56.736 54.840 0.004 0.000 0.758 113 L CB -0.943 41.114 42.059 -0.004 0.000 0.891 113 L HN 0.679 nan 8.230 nan 0.000 0.433 114 D N -0.880 119.519 120.400 -0.002 0.000 2.182 114 D HA -0.221 4.419 4.640 0.000 0.000 0.201 114 D C 2.050 178.346 176.300 -0.005 0.000 0.986 114 D CA 1.114 55.112 54.000 -0.004 0.000 0.847 114 D CB 0.212 41.010 40.800 -0.003 0.000 0.942 114 D HN 0.531 nan 8.370 nan 0.000 0.467 115 E N 0.580 120.780 120.200 -0.001 0.000 2.051 115 E HA -0.176 4.174 4.350 0.000 0.000 0.192 115 E C 2.110 178.710 176.600 -0.001 0.000 0.991 115 E CA 0.973 57.372 56.400 -0.002 0.000 0.799 115 E CB 0.050 29.752 29.700 0.002 0.000 0.748 115 E HN 0.144 nan 8.360 nan 0.000 0.449 116 A N 1.121 123.947 122.820 0.010 0.000 1.865 116 A HA -0.214 4.106 4.320 0.000 0.000 0.217 116 A C 2.167 179.762 177.584 0.017 0.000 1.191 116 A CA 1.557 53.608 52.037 0.023 0.000 0.623 116 A CB -0.756 18.266 19.000 0.036 0.000 0.826 116 A HN 0.302 nan 8.150 nan 0.000 0.444 117 I N -0.440 120.136 120.570 0.010 0.000 2.163 117 I HA -0.337 3.833 4.170 0.000 0.000 0.243 117 I C 2.860 178.924 176.117 -0.089 0.000 1.085 117 I CA 1.722 63.016 61.300 -0.011 0.000 1.347 117 I CB -0.572 37.431 38.000 0.004 0.000 1.044 117 I HN 0.468 nan 8.210 nan 0.000 0.408 118 Q N 0.136 119.899 119.800 -0.062 0.000 2.084 118 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 118 Q C 2.324 178.273 176.000 -0.085 0.000 0.978 118 Q CA 1.324 57.080 55.803 -0.078 0.000 0.844 118 Q CB -0.363 28.346 28.738 -0.047 0.000 0.898 118 Q HN 0.392 nan 8.270 nan 0.000 0.426 119 L N 1.129 122.320 121.223 -0.054 0.000 2.012 119 L HA -0.159 4.181 4.340 0.000 0.000 0.210 119 L C 2.248 179.086 176.870 -0.052 0.000 1.073 119 L CA 2.201 57.016 54.840 -0.041 0.000 0.748 119 L CB -0.980 41.074 42.059 -0.009 0.000 0.891 119 L HN 0.128 nan 8.230 nan 0.000 0.431 120 A N -0.533 122.250 122.820 -0.061 0.000 1.883 120 A HA -0.272 4.048 4.320 0.000 0.000 0.217 120 A C 2.362 179.819 177.584 -0.212 0.000 1.186 120 A CA 2.239 54.232 52.037 -0.074 0.000 0.624 120 A CB -0.599 18.358 19.000 -0.071 0.000 0.822 120 A HN 0.541 nan 8.150 nan 0.000 0.444 121 K N -0.555 119.634 120.400 -0.351 0.000 2.097 121 K HA -0.034 4.287 4.320 0.000 0.000 0.206 121 K C 2.310 178.813 176.600 -0.162 0.000 1.049 121 K CA 1.026 57.115 56.287 -0.331 0.000 0.933 121 K CB -0.304 32.016 32.500 -0.300 0.000 0.717 121 K HN 0.459 nan 8.250 nan 0.000 0.442 122 A N 1.447 124.189 122.820 -0.130 0.000 1.898 122 A HA -0.120 4.200 4.320 0.000 0.000 0.216 122 A C 2.106 179.607 177.584 -0.139 0.000 1.181 122 A CA 1.155 53.124 52.037 -0.113 0.000 0.620 122 A CB -0.599 18.343 19.000 -0.096 0.000 0.819 122 A HN 0.151 nan 8.150 nan 0.000 0.442 123 L N -0.707 120.442 121.223 -0.123 0.000 2.079 123 L HA -0.222 4.118 4.340 0.000 0.000 0.210 123 L C 2.679 179.429 176.870 -0.199 0.000 1.081 123 L CA 1.891 56.613 54.840 -0.198 0.000 0.752 123 L CB -0.418 41.646 42.059 0.008 0.000 0.896 123 L HN 0.636 nan 8.230 nan 0.000 0.433 124 E N 0.675 120.872 120.200 -0.004 0.000 2.047 124 E HA -0.278 4.072 4.350 0.000 0.000 0.191 124 E C 2.233 178.815 176.600 -0.030 0.000 0.987 124 E CA 1.237 57.688 56.400 0.085 0.000 0.799 124 E CB 0.078 29.845 29.700 0.112 0.000 0.752 124 E HN 0.307 nan 8.360 nan 0.000 0.449 125 K N 0.135 120.492 120.400 -0.072 0.000 2.097 125 K HA -0.130 4.190 4.320 0.000 0.000 0.205 125 K C 1.635 178.159 176.600 -0.127 0.000 1.050 125 K CA 1.550 57.789 56.287 -0.079 0.000 0.938 125 K CB 0.024 32.481 32.500 -0.072 0.000 0.718 125 K HN 0.010 nan 8.250 nan 0.000 0.442 126 N N 0.533 119.118 118.700 -0.193 0.000 2.463 126 N HA 0.006 4.746 4.740 0.000 0.000 0.181 126 N C -0.851 174.461 175.510 -0.329 0.000 1.078 126 N CA 0.336 53.246 53.050 -0.233 0.000 0.902 126 N CB 0.313 38.656 38.487 -0.239 0.000 0.970 126 N HN 0.137 nan 8.380 nan 0.000 0.451 127 N N 0.523 118.951 118.700 -0.454 0.000 2.442 127 N HA 0.287 5.027 4.740 0.000 0.000 0.274 127 N C -2.861 172.477 175.510 -0.286 0.000 1.002 127 N CA -1.298 51.392 53.050 -0.600 0.000 0.910 127 N CB 1.944 39.496 38.487 -1.558 0.000 1.244 127 N HN -0.081 nan 8.380 nan 0.000 0.492 128 P HA 0.107 nan 4.420 nan 0.000 0.263 128 P C 0.914 178.290 177.300 0.126 0.000 1.195 128 P CA 0.691 63.791 63.100 0.000 0.000 0.762 128 P CB 0.461 32.155 31.700 -0.010 0.000 0.799 129 G N 1.157 110.038 108.800 0.136 0.000 2.176 129 G HA2 -0.196 3.764 3.960 0.000 0.000 0.232 129 G HA3 -0.196 3.764 3.960 0.000 0.000 0.232 129 G C -0.519 174.499 174.900 0.197 0.000 0.986 129 G CA -0.749 44.438 45.100 0.146 0.000 0.643 129 G HN 0.328 nan 8.290 nan 0.000 0.522 130 W N 0.444 121.697 121.300 -0.079 0.000 2.316 130 W HA 0.629 5.289 4.660 -0.000 0.000 0.311 130 W C 0.202 176.681 176.519 -0.066 0.000 1.217 130 W CA -0.757 56.540 57.345 -0.080 0.000 1.199 130 W CB 1.357 30.770 29.460 -0.078 0.000 1.202 130 W HN 0.129 nan 8.180 nan 0.000 0.528 131 V N 4.868 124.801 119.914 0.032 0.000 2.487 131 V HA 0.201 4.321 4.120 0.000 0.000 0.298 131 V C -0.895 175.334 176.094 0.225 0.000 1.028 131 V CA -1.467 60.878 62.300 0.076 0.000 0.860 131 V CB 1.127 32.915 31.823 -0.059 0.000 0.991 131 V HN 0.374 nan 8.190 nan 0.000 0.427 132 Y N 5.674 126.046 120.300 0.120 0.000 2.404 132 Y HA 0.468 5.018 4.550 -0.000 0.000 0.344 132 Y C 0.025 176.005 175.900 0.133 0.000 0.995 132 Y CA -0.847 57.334 58.100 0.135 0.000 1.201 132 Y CB 0.742 39.270 38.460 0.113 0.000 1.151 132 Y HN 0.439 nan 8.280 nan 0.000 0.517 133 I N 6.240 126.719 120.570 -0.151 0.000 2.308 133 I HA 0.070 4.240 4.170 0.000 0.000 0.293 133 I C 0.027 175.832 176.117 -0.520 0.000 1.078 133 I CA 0.144 61.319 61.300 -0.208 0.000 1.292 133 I CB 0.590 38.558 38.000 -0.053 0.000 1.423 133 I HN 0.566 nan 8.210 nan 0.000 0.493 134 S N 8.814 124.245 115.700 -0.448 0.000 2.542 134 S HA 0.450 4.920 4.470 0.000 0.000 0.245 134 S C -1.714 172.876 174.600 -0.016 0.000 1.325 134 S CA -1.205 56.789 58.200 -0.344 0.000 1.176 134 S CB 0.935 63.896 63.200 -0.398 0.000 1.045 134 S HN 0.271 nan 8.310 nan 0.000 0.481 135 P HA -0.056 nan 4.420 nan 0.000 0.221 135 P C 1.026 178.586 177.300 0.433 0.000 1.145 135 P CA 0.599 63.842 63.100 0.239 0.000 0.795 135 P CB -0.012 31.832 31.700 0.241 0.000 0.775 136 F N 1.515 121.586 119.950 0.201 0.000 2.171 136 F HA -0.202 4.325 4.527 0.000 0.000 0.300 136 F C 0.744 176.732 175.800 0.314 0.000 1.090 136 F CA 1.776 59.911 58.000 0.225 0.000 1.293 136 F CB 0.048 39.138 39.000 0.150 0.000 1.013 136 F HN 0.006 nan 8.300 nan 0.000 0.486 137 D N -2.879 117.698 120.400 0.295 0.000 2.538 137 D HA 0.083 4.723 4.640 0.000 0.000 0.241 137 D C -0.574 175.748 176.300 0.037 0.000 1.297 137 D CA -0.235 53.876 54.000 0.184 0.000 0.804 137 D CB -0.562 40.354 40.800 0.193 0.000 1.122 137 D HN 0.036 nan 8.370 nan 0.000 0.519 138 D N 1.901 122.250 120.400 -0.085 0.000 2.428 138 D HA 0.149 4.789 4.640 0.000 0.000 0.221 138 D C -1.341 174.403 176.300 -0.927 0.000 1.123 138 D CA -2.261 51.540 54.000 -0.332 0.000 0.869 138 D CB 1.850 42.527 40.800 -0.205 0.000 1.032 138 D HN -0.088 nan 8.370 nan 0.000 0.506 139 P HA -0.150 nan 4.420 nan 0.000 0.223 139 P C 1.584 178.306 177.300 -0.963 0.000 1.144 139 P CA 0.184 62.176 63.100 -1.848 0.000 0.783 139 P CB 0.611 31.720 31.700 -0.985 0.000 0.771 140 L N -0.484 120.395 121.223 -0.573 0.000 2.131 140 L HA -0.098 4.242 4.340 0.000 0.000 0.210 140 L C 2.656 179.350 176.870 -0.294 0.000 1.092 140 L CA 1.466 56.122 54.840 -0.308 0.000 0.759 140 L CB -1.236 40.714 42.059 -0.182 0.000 0.903 140 L HN -0.081 nan 8.230 nan 0.000 0.435 141 I N -2.105 118.215 120.570 -0.417 0.000 2.252 141 I HA -0.280 3.890 4.170 0.000 0.000 0.245 141 I C 2.092 177.964 176.117 -0.408 0.000 1.102 141 I CA 0.800 61.905 61.300 -0.325 0.000 1.385 141 I CB -0.409 37.468 38.000 -0.204 0.000 1.064 141 I HN 0.354 nan 8.210 nan 0.000 0.414 142 W N 1.427 122.576 121.300 -0.251 0.000 2.381 142 W HA -0.101 4.559 4.660 0.000 0.000 0.301 142 W C 2.363 178.764 176.519 -0.197 0.000 1.205 142 W CA 0.498 57.718 57.345 -0.208 0.000 1.285 142 W CB -1.493 27.957 29.460 -0.016 0.000 1.133 142 W HN 0.222 nan 8.180 nan 0.000 0.521 143 E N -0.145 120.063 120.200 0.013 0.000 2.209 143 E HA -0.126 4.224 4.350 0.000 0.000 0.196 143 E C 2.456 178.994 176.600 -0.104 0.000 0.993 143 E CA 1.261 57.647 56.400 -0.023 0.000 0.819 143 E CB -0.619 29.047 29.700 -0.058 0.000 0.745 143 E HN 0.276 nan 8.360 nan 0.000 0.477 144 G N 0.164 108.855 108.800 -0.181 0.000 2.534 144 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 144 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 144 G C 1.074 175.907 174.900 -0.112 0.000 1.128 144 G CA 0.333 45.310 45.100 -0.205 0.000 0.784 144 G HN 0.268 nan 8.290 nan 0.000 0.542 145 H N -0.173 118.919 119.070 0.037 0.000 2.529 145 H HA 0.049 4.605 4.556 0.000 0.000 0.277 145 H C 2.612 177.934 175.328 -0.010 0.000 0.999 145 H CA 0.930 57.017 56.048 0.065 0.000 1.256 145 H CB -0.556 29.326 29.762 0.200 0.000 1.402 145 H HN 0.180 nan 8.280 nan 0.000 0.566 146 T N 0.974 115.568 114.554 0.066 0.000 2.751 146 T HA -0.217 4.133 4.350 0.000 0.000 0.268 146 T C 2.320 177.001 174.700 -0.032 0.000 1.045 146 T CA 1.938 64.038 62.100 0.001 0.000 1.142 146 T CB -0.192 68.651 68.868 -0.043 0.000 0.851 146 T HN 0.658 nan 8.240 nan 0.000 0.474 147 S N 1.007 116.666 115.700 -0.068 0.000 2.402 147 S HA -0.123 4.347 4.470 0.000 0.000 0.233 147 S C 1.975 176.567 174.600 -0.014 0.000 1.030 147 S CA 1.340 59.501 58.200 -0.064 0.000 1.003 147 S CB -0.861 62.233 63.200 -0.177 0.000 0.813 147 S HN 0.603 nan 8.310 nan 0.000 0.477 148 L N 1.135 122.356 121.223 -0.004 0.000 1.989 148 L HA -0.099 4.241 4.340 0.000 0.000 0.211 148 L C 2.499 179.385 176.870 0.027 0.000 1.071 148 L CA 1.732 56.589 54.840 0.028 0.000 0.749 148 L CB -0.420 41.654 42.059 0.026 0.000 0.890 148 L HN 0.264 nan 8.230 nan 0.000 0.431 149 V N -0.117 119.801 119.914 0.007 0.000 2.427 149 V HA -0.262 3.858 4.120 0.000 0.000 0.248 149 V C 2.480 178.523 176.094 -0.085 0.000 1.051 149 V CA 1.855 64.152 62.300 -0.005 0.000 1.048 149 V CB -0.552 31.261 31.823 -0.018 0.000 0.666 149 V HN 0.446 nan 8.190 nan 0.000 0.456 150 K N -0.065 120.283 120.400 -0.086 0.000 2.103 150 K HA -0.225 4.095 4.320 0.000 0.000 0.207 150 K C 2.144 178.701 176.600 -0.071 0.000 1.048 150 K CA 1.750 57.969 56.287 -0.114 0.000 0.930 150 K CB -0.186 32.271 32.500 -0.072 0.000 0.716 150 K HN 0.537 nan 8.250 nan 0.000 0.444 151 E N 0.842 121.038 120.200 -0.008 0.000 2.077 151 E HA -0.159 4.191 4.350 0.000 0.000 0.193 151 E C 2.023 178.649 176.600 0.044 0.000 0.989 151 E CA 0.932 57.349 56.400 0.028 0.000 0.800 151 E CB -0.047 29.689 29.700 0.060 0.000 0.746 151 E HN 0.224 nan 8.360 nan 0.000 0.452 152 L N 0.773 122.039 121.223 0.072 0.000 2.046 152 L HA -0.209 4.131 4.340 0.000 0.000 0.208 152 L C 2.512 179.517 176.870 0.224 0.000 1.077 152 L CA 1.032 55.982 54.840 0.183 0.000 0.747 152 L CB -0.410 41.830 42.059 0.302 0.000 0.896 152 L HN 0.051 nan 8.230 nan 0.000 0.432 153 K N 1.407 121.778 120.400 -0.049 0.000 2.032 153 K HA -0.239 4.081 4.320 0.000 0.000 0.209 153 K C 1.906 178.511 176.600 0.008 0.000 1.048 153 K CA 2.088 58.230 56.287 -0.241 0.000 0.927 153 K CB -0.217 31.952 32.500 -0.552 0.000 0.712 153 K HN 0.551 nan 8.250 nan 0.000 0.441 154 E N -1.553 118.642 120.200 -0.008 0.000 2.347 154 E HA -0.072 4.278 4.350 0.000 0.000 0.196 154 E C 1.105 177.735 176.600 0.050 0.000 1.008 154 E CA 1.316 57.727 56.400 0.018 0.000 0.852 154 E CB -0.004 29.696 29.700 0.000 0.000 0.783 154 E HN 0.190 nan 8.360 nan 0.000 0.505 155 T N 0.854 115.453 114.554 0.075 0.000 3.004 155 T HA 0.189 4.539 4.350 0.000 0.000 0.243 155 T C 0.701 175.450 174.700 0.082 0.000 1.020 155 T CA -0.117 62.018 62.100 0.059 0.000 1.145 155 T CB 0.064 68.953 68.868 0.036 0.000 0.876 155 T HN 0.028 nan 8.240 nan 0.000 0.449 156 L N 2.672 123.993 121.223 0.164 0.000 2.416 156 L HA 0.170 4.510 4.340 0.000 0.000 0.272 156 L C 1.817 178.794 176.870 0.179 0.000 1.161 156 L CA -0.433 54.515 54.840 0.181 0.000 0.845 156 L CB 0.955 43.169 42.059 0.259 0.000 1.119 156 L HN 0.300 nan 8.230 nan 0.000 0.464 157 S N 1.531 117.307 115.700 0.126 0.000 2.395 157 S HA 0.111 4.581 4.470 0.000 0.000 0.225 157 S C 0.665 175.330 174.600 0.108 0.000 1.027 157 S CA 0.293 58.556 58.200 0.105 0.000 0.965 157 S CB 0.115 63.359 63.200 0.074 0.000 0.812 157 S HN 0.681 nan 8.310 nan 0.000 0.482 158 A N 1.763 124.631 122.820 0.079 0.000 2.414 158 A HA 0.616 4.936 4.320 0.000 0.000 0.306 158 A C -0.352 177.144 177.584 -0.145 0.000 1.054 158 A CA -1.156 50.883 52.037 0.004 0.000 0.724 158 A CB 1.011 19.999 19.000 -0.020 0.000 1.267 158 A HN 0.480 nan 8.150 nan 0.000 0.418 159 K N 2.995 123.186 120.400 -0.348 0.000 2.489 159 K HA 0.235 4.555 4.320 0.000 0.000 0.278 159 K C -2.258 173.962 176.600 -0.634 0.000 1.000 159 K CA -0.605 55.066 56.287 -1.026 0.000 1.012 159 K CB 0.122 31.815 32.500 -1.344 0.000 0.903 159 K HN 0.414 nan 8.250 nan 0.000 0.485 160 P HA -0.035 nan 4.420 nan 0.000 0.269 160 P C 0.533 177.670 177.300 -0.272 0.000 1.215 160 P CA -0.070 62.832 63.100 -0.331 0.000 0.780 160 P CB 1.000 32.561 31.700 -0.231 0.000 0.898 161 G N 1.298 109.973 108.800 -0.209 0.000 2.408 161 G HA2 0.166 4.126 3.960 0.000 0.000 0.217 161 G HA3 0.166 4.126 3.960 0.000 0.000 0.217 161 G C 0.462 175.282 174.900 -0.134 0.000 1.150 161 G CA 0.981 45.980 45.100 -0.168 0.000 0.776 161 G HN 0.915 nan 8.290 nan 0.000 0.542 162 A N -1.361 121.384 122.820 -0.125 0.000 2.599 162 A HA 0.637 4.957 4.320 0.000 0.000 0.290 162 A C -1.898 175.652 177.584 -0.055 0.000 1.101 162 A CA -0.478 51.513 52.037 -0.075 0.000 0.674 162 A CB 1.366 20.308 19.000 -0.097 0.000 1.277 162 A HN 0.379 nan 8.150 nan 0.000 0.419 163 I N 1.669 122.234 120.570 -0.008 0.000 2.500 163 I HA 0.520 4.690 4.170 0.000 0.000 0.286 163 I C -1.366 174.747 176.117 -0.006 0.000 1.063 163 I CA -0.554 60.748 61.300 0.003 0.000 1.062 163 I CB 1.331 39.361 38.000 0.050 0.000 1.223 163 I HN 0.379 nan 8.210 nan 0.000 0.435 164 V N 8.248 128.139 119.914 -0.037 0.000 2.407 164 V HA 0.481 4.601 4.120 0.000 0.000 0.278 164 V C -0.117 175.935 176.094 -0.070 0.000 1.037 164 V CA -0.425 61.842 62.300 -0.055 0.000 0.900 164 V CB 1.417 33.191 31.823 -0.082 0.000 0.983 164 V HN 0.615 nan 8.190 nan 0.000 0.459 165 L N 2.750 123.928 121.223 -0.075 0.000 2.415 165 L HA 0.777 5.117 4.340 0.000 0.000 0.256 165 L C -0.348 176.455 176.870 -0.112 0.000 1.010 165 L CA -0.712 54.059 54.840 -0.114 0.000 0.826 165 L CB 2.033 44.009 42.059 -0.138 0.000 1.405 165 L HN 0.363 nan 8.230 nan 0.000 0.410 166 S N 0.372 115.991 115.700 -0.134 0.000 2.411 166 S HA 0.441 4.911 4.470 0.000 0.000 0.294 166 S C 1.158 175.691 174.600 -0.111 0.000 1.115 166 S CA -0.455 57.681 58.200 -0.107 0.000 1.071 166 S CB 0.637 63.783 63.200 -0.091 0.000 0.967 166 S HN 0.575 nan 8.310 nan 0.000 0.488 167 V N 6.037 125.897 119.914 -0.090 0.000 2.317 167 V HA -0.099 4.021 4.120 0.000 0.000 0.251 167 V C 2.228 178.286 176.094 -0.060 0.000 1.065 167 V CA 1.953 64.201 62.300 -0.086 0.000 1.049 167 V CB -2.112 29.664 31.823 -0.078 0.000 0.651 167 V HN 1.245 nan 8.190 nan 0.000 0.450 168 G N -0.092 108.691 108.800 -0.028 0.000 2.611 168 G HA2 -0.313 3.647 3.960 0.000 0.000 0.301 168 G HA3 -0.313 3.647 3.960 0.000 0.000 0.301 168 G C 0.940 175.860 174.900 0.034 0.000 1.233 168 G CA 0.358 45.471 45.100 0.021 0.000 0.993 168 G HN 1.068 nan 8.290 nan 0.000 0.553 169 G N -0.395 108.451 108.800 0.078 0.000 2.744 169 G HA2 0.459 4.419 3.960 0.000 0.000 0.211 169 G HA3 0.459 4.419 3.960 0.000 0.000 0.211 169 G C 1.754 176.665 174.900 0.018 0.000 1.143 169 G CA 1.803 46.960 45.100 0.095 0.000 0.788 169 G HN 2.553 nan 8.290 nan 0.000 0.534 170 G N -0.966 107.814 108.800 -0.035 0.000 2.307 170 G HA2 -0.161 3.799 3.960 0.000 0.000 0.210 170 G HA3 -0.161 3.799 3.960 0.000 0.000 0.210 170 G C 1.494 176.276 174.900 -0.195 0.000 1.005 170 G CA 0.666 45.677 45.100 -0.149 0.000 0.634 170 G HN 0.989 nan 8.290 nan 0.000 0.496 171 G N 1.005 109.761 108.800 -0.073 0.000 2.529 171 G HA2 -0.053 3.907 3.960 0.000 0.000 0.219 171 G HA3 -0.053 3.907 3.960 0.000 0.000 0.219 171 G C 1.818 176.809 174.900 0.153 0.000 1.177 171 G CA 1.918 47.070 45.100 0.087 0.000 0.773 171 G HN 1.165 nan 8.290 nan 0.000 0.573 172 L N 0.077 121.285 121.223 -0.025 0.000 2.042 172 L HA -0.000 4.340 4.340 0.000 0.000 0.210 172 L C 2.568 179.306 176.870 -0.220 0.000 1.076 172 L CA 1.785 56.386 54.840 -0.398 0.000 0.749 172 L CB -0.569 40.956 42.059 -0.890 0.000 0.893 172 L HN 0.241 nan 8.230 nan 0.000 0.432 173 L N -0.774 120.346 121.223 -0.172 0.000 1.976 173 L HA -0.239 4.101 4.340 0.000 0.000 0.209 173 L C 2.567 179.368 176.870 -0.114 0.000 1.071 173 L CA 2.192 56.952 54.840 -0.134 0.000 0.746 173 L CB -1.155 40.832 42.059 -0.120 0.000 0.890 173 L HN 0.400 nan 8.230 nan 0.000 0.432 174 C N 0.291 119.507 119.300 -0.141 0.000 2.398 174 C HA -0.142 4.318 4.460 0.000 0.000 0.276 174 C C 2.789 177.786 174.990 0.012 0.000 1.222 174 C CA 0.815 59.766 59.018 -0.111 0.000 1.746 174 C CB -2.122 25.447 27.740 -0.285 0.000 2.039 174 C HN 0.790 nan 8.230 nan 0.000 0.470 175 G N -0.084 108.776 108.800 0.101 0.000 2.422 175 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 175 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 175 G C 1.666 176.593 174.900 0.044 0.000 1.146 175 G CA 1.218 46.411 45.100 0.156 0.000 0.769 175 G HN 0.420 nan 8.290 nan 0.000 0.547 176 V N 0.707 120.607 119.914 -0.024 0.000 2.358 176 V HA -0.158 3.963 4.120 0.000 0.000 0.246 176 V C 3.049 179.088 176.094 -0.091 0.000 1.047 176 V CA 1.720 63.989 62.300 -0.053 0.000 1.035 176 V CB 0.047 31.823 31.823 -0.078 0.000 0.658 176 V HN 0.380 nan 8.190 nan 0.000 0.452 177 V N -1.098 118.720 119.914 -0.161 0.000 2.453 177 V HA -0.243 3.877 4.120 0.000 0.000 0.247 177 V C 2.127 178.132 176.094 -0.149 0.000 1.048 177 V CA 1.963 64.075 62.300 -0.314 0.000 1.049 177 V CB -0.501 31.059 31.823 -0.440 0.000 0.672 177 V HN 0.573 nan 8.190 nan 0.000 0.457 178 Q N 0.721 120.485 119.800 -0.060 0.000 2.124 178 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 178 Q C 2.270 178.257 176.000 -0.021 0.000 0.977 178 Q CA 1.845 57.641 55.803 -0.013 0.000 0.850 178 Q CB -0.555 28.204 28.738 0.034 0.000 0.901 178 Q HN 0.783 nan 8.270 nan 0.000 0.429 179 G N 0.228 109.012 108.800 -0.025 0.000 2.396 179 G HA2 -0.191 3.769 3.960 0.000 0.000 0.214 179 G HA3 -0.191 3.769 3.960 0.000 0.000 0.214 179 G C 1.264 176.135 174.900 -0.047 0.000 1.166 179 G CA 0.140 45.217 45.100 -0.039 0.000 0.793 179 G HN 0.151 nan 8.290 nan 0.000 0.533 180 L N 0.755 121.974 121.223 -0.007 0.000 2.081 180 L HA -0.009 4.331 4.340 0.000 0.000 0.212 180 L C 2.913 179.821 176.870 0.064 0.000 1.080 180 L CA 1.415 56.303 54.840 0.080 0.000 0.754 180 L CB -0.689 41.439 42.059 0.116 0.000 0.893 180 L HN 0.186 nan 8.230 nan 0.000 0.433 181 R N -0.313 120.204 120.500 0.028 0.000 2.064 181 R HA -0.150 4.190 4.340 0.000 0.000 0.228 181 R C 1.973 178.269 176.300 -0.008 0.000 1.144 181 R CA 1.573 57.695 56.100 0.037 0.000 0.932 181 R CB -0.452 29.866 30.300 0.031 0.000 0.833 181 R HN 0.565 nan 8.270 nan 0.000 0.429 182 E N 0.452 120.630 120.200 -0.036 0.000 2.401 182 E HA -0.115 4.235 4.350 0.000 0.000 0.199 182 E C 1.517 178.049 176.600 -0.113 0.000 1.023 182 E CA 0.863 57.228 56.400 -0.059 0.000 0.859 182 E CB -0.010 29.657 29.700 -0.056 0.000 0.780 182 E HN 0.131 nan 8.360 nan 0.000 0.523 183 V N 0.552 120.358 119.914 -0.179 0.000 3.506 183 V HA 0.129 4.249 4.120 0.000 0.000 0.263 183 V C 1.441 177.308 176.094 -0.379 0.000 1.203 183 V CA 1.023 63.109 62.300 -0.357 0.000 1.133 183 V CB 0.292 31.762 31.823 -0.588 0.000 0.802 183 V HN 0.600 nan 8.190 nan 0.000 0.459 184 G N -1.047 107.661 108.800 -0.155 0.000 2.141 184 G HA2 -0.224 3.736 3.960 0.000 0.000 0.231 184 G HA3 -0.224 3.736 3.960 0.000 0.000 0.231 184 G C -0.041 174.998 174.900 0.232 0.000 0.984 184 G CA 0.026 45.124 45.100 -0.003 0.000 0.660 184 G HN 0.434 nan 8.290 nan 0.000 0.525 185 W N 2.088 123.416 121.300 0.047 0.000 2.817 185 W HA 0.377 5.037 4.660 0.000 0.000 0.433 185 W C 1.436 178.012 176.519 0.095 0.000 0.838 185 W CA -0.416 56.964 57.345 0.058 0.000 2.356 185 W CB -0.271 29.223 29.460 0.056 0.000 1.216 185 W HN 0.543 nan 8.180 nan 0.000 0.793 186 E N 0.635 121.004 120.200 0.282 0.000 2.393 186 E HA -0.224 4.126 4.350 0.000 0.000 0.201 186 E C 0.649 177.346 176.600 0.162 0.000 1.025 186 E CA 1.667 58.216 56.400 0.249 0.000 0.856 186 E CB -0.383 29.410 29.700 0.156 0.000 0.771 186 E HN 0.330 nan 8.360 nan 0.000 0.526 187 D N 0.550 121.016 120.400 0.109 0.000 2.398 187 D HA 0.027 4.667 4.640 0.000 0.000 0.210 187 D C 0.428 176.715 176.300 -0.021 0.000 1.094 187 D CA -0.375 53.616 54.000 -0.015 0.000 0.839 187 D CB -0.127 40.668 40.800 -0.010 0.000 0.963 187 D HN -0.044 nan 8.370 nan 0.000 0.506 188 V N 3.937 123.897 119.914 0.076 0.000 2.450 188 V HA 0.155 4.275 4.120 0.000 0.000 0.281 188 V C -1.838 174.325 176.094 0.114 0.000 1.019 188 V CA -1.015 61.322 62.300 0.060 0.000 1.062 188 V CB 0.380 32.253 31.823 0.083 0.000 0.979 188 V HN 0.139 nan 8.190 nan 0.000 0.477 189 P HA 0.243 nan 4.420 nan 0.000 0.271 189 P C -0.624 176.795 177.300 0.199 0.000 1.216 189 P CA -0.016 63.174 63.100 0.150 0.000 0.776 189 P CB 1.109 32.951 31.700 0.235 0.000 0.881 190 I N 3.821 124.550 120.570 0.266 0.000 2.362 190 I HA 0.335 4.505 4.170 0.000 0.000 0.289 190 I C 0.591 176.846 176.117 0.231 0.000 0.994 190 I CA -0.893 60.531 61.300 0.206 0.000 1.158 190 I CB 1.333 39.447 38.000 0.190 0.000 1.315 190 I HN 0.137 nan 8.210 nan 0.000 0.451 191 I N 6.365 127.014 120.570 0.132 0.000 2.282 191 I HA 0.286 4.456 4.170 0.000 0.000 0.290 191 I C 0.602 176.754 176.117 0.059 0.000 1.090 191 I CA -0.271 61.096 61.300 0.111 0.000 1.231 191 I CB 0.898 38.891 38.000 -0.013 0.000 1.434 191 I HN 0.597 nan 8.210 nan 0.000 0.487 192 A N 8.560 131.432 122.820 0.086 0.000 2.415 192 A HA 0.547 4.867 4.320 0.000 0.000 0.309 192 A C 0.244 177.819 177.584 -0.014 0.000 1.356 192 A CA -0.482 51.567 52.037 0.020 0.000 0.998 192 A CB 0.030 19.046 19.000 0.027 0.000 1.145 192 A HN 0.564 nan 8.150 nan 0.000 0.545 193 M N 2.218 121.790 119.600 -0.046 0.000 2.274 193 M HA 0.439 4.919 4.480 0.000 0.000 0.344 193 M C 0.412 176.663 176.300 -0.082 0.000 1.161 193 M CA 0.155 55.413 55.300 -0.070 0.000 1.126 193 M CB 0.500 33.051 32.600 -0.081 0.000 1.522 193 M HN 0.895 nan 8.290 nan 0.000 0.461 194 E N 0.185 120.322 120.200 -0.105 0.000 2.437 194 E HA 0.589 4.939 4.350 0.000 0.000 0.280 194 E C -1.488 175.019 176.600 -0.156 0.000 1.044 194 E CA -0.893 55.447 56.400 -0.100 0.000 0.826 194 E CB 1.371 31.026 29.700 -0.075 0.000 1.358 194 E HN 0.595 nan 8.360 nan 0.000 0.459 195 T N -0.797 113.682 114.554 -0.125 0.000 2.943 195 T HA 0.558 4.908 4.350 0.000 0.000 0.284 195 T C -0.056 174.582 174.700 -0.103 0.000 1.015 195 T CA -0.727 61.268 62.100 -0.175 0.000 1.042 195 T CB 0.373 69.192 68.868 -0.082 0.000 1.055 195 T HN 0.287 nan 8.240 nan 0.000 0.500 196 F N 1.038 120.985 119.950 -0.006 0.000 2.553 196 F HA 0.495 5.022 4.527 0.000 0.000 0.356 196 F C 1.418 177.207 175.800 -0.018 0.000 1.142 196 F CA 0.211 58.203 58.000 -0.013 0.000 1.322 196 F CB -0.001 38.985 39.000 -0.024 0.000 1.126 196 F HN 0.956 nan 8.300 nan 0.000 0.599 197 G N 0.284 109.205 108.800 0.202 0.000 2.828 197 G HA2 0.542 4.502 3.960 0.000 0.000 0.244 197 G HA3 0.542 4.502 3.960 0.000 0.000 0.244 197 G C 0.287 175.171 174.900 -0.025 0.000 1.365 197 G CA -0.182 44.966 45.100 0.080 0.000 1.041 197 G HN 0.777 nan 8.290 nan 0.000 0.560 198 A N -1.711 121.006 122.820 -0.173 0.000 2.063 198 A HA 0.404 4.724 4.320 0.000 0.000 0.211 198 A C 0.720 177.964 177.584 -0.567 0.000 1.177 198 A CA 0.608 52.401 52.037 -0.407 0.000 0.759 198 A CB -0.144 18.507 19.000 -0.581 0.000 0.857 198 A HN 0.634 nan 8.150 nan 0.000 0.468 199 H N -0.738 118.287 119.070 -0.075 0.000 2.679 199 H HA 0.649 5.205 4.556 0.000 0.000 0.367 199 H C -0.276 174.940 175.328 -0.187 0.000 1.162 199 H CA -0.112 55.841 56.048 -0.158 0.000 1.181 199 H CB 1.841 31.477 29.762 -0.210 0.000 1.693 199 H HN 0.265 nan 8.280 nan 0.000 0.538 200 S N 0.770 116.384 115.700 -0.144 0.000 2.704 200 S HA 0.695 5.165 4.470 0.000 0.000 0.296 200 S C -1.078 173.299 174.600 -0.371 0.000 1.138 200 S CA -0.968 57.149 58.200 -0.139 0.000 0.875 200 S CB 1.411 64.601 63.200 -0.017 0.000 1.151 200 S HN 0.350 nan 8.310 nan 0.000 0.500 201 F N -0.036 119.905 119.950 -0.015 0.000 2.497 201 F HA 0.471 4.998 4.527 0.000 0.000 0.331 201 F C 0.468 176.233 175.800 -0.059 0.000 1.060 201 F CA -0.928 57.059 58.000 -0.022 0.000 0.989 201 F CB 0.714 39.753 39.000 0.066 0.000 1.245 201 F HN 0.593 nan 8.300 nan 0.000 0.486 202 H N 0.704 119.911 119.070 0.228 0.000 3.004 202 H HA 0.362 4.918 4.556 0.000 0.000 0.316 202 H C 0.319 175.727 175.328 0.134 0.000 1.014 202 H CA -0.078 56.054 56.048 0.139 0.000 1.454 202 H CB -0.152 29.678 29.762 0.113 0.000 1.472 202 H HN 0.724 nan 8.280 nan 0.000 0.571 203 A N 2.748 125.680 122.820 0.187 0.000 2.504 203 A HA 0.484 4.804 4.320 0.000 0.000 0.242 203 A C 0.558 178.239 177.584 0.163 0.000 1.100 203 A CA 0.378 52.505 52.037 0.149 0.000 0.786 203 A CB -0.082 18.985 19.000 0.113 0.000 1.050 203 A HN 0.861 nan 8.150 nan 0.000 0.512 204 A N -0.789 122.123 122.820 0.154 0.000 2.486 204 A HA 0.705 5.025 4.320 0.000 0.000 0.289 204 A C -0.070 177.612 177.584 0.162 0.000 1.176 204 A CA 0.096 52.235 52.037 0.170 0.000 0.757 204 A CB 0.679 19.813 19.000 0.223 0.000 1.337 204 A HN 2.233 nan 8.150 nan 0.000 0.423 205 V N -0.790 119.227 119.914 0.172 0.000 2.509 205 V HA 0.656 4.776 4.120 0.000 0.000 0.284 205 V C 0.219 176.446 176.094 0.222 0.000 1.047 205 V CA 0.040 62.428 62.300 0.148 0.000 0.952 205 V CB 0.952 32.841 31.823 0.110 0.000 0.988 205 V HN 1.112 nan 8.190 nan 0.000 0.469 206 K N 2.359 122.831 120.400 0.121 0.000 4.487 206 K HA 0.416 4.736 4.320 0.000 0.000 0.281 206 K C -0.106 176.517 176.600 0.038 0.000 1.137 206 K CA -0.043 56.286 56.287 0.071 0.000 1.838 206 K CB 0.793 33.195 32.500 -0.163 0.000 3.041 206 K HN 0.887 nan 8.250 nan 0.000 0.759 207 E N 0.464 120.639 120.200 -0.042 0.000 2.261 207 E HA 0.352 4.702 4.350 0.000 0.000 0.239 207 E C 0.095 176.681 176.600 -0.023 0.000 0.991 207 E CA -0.176 56.203 56.400 -0.034 0.000 0.847 207 E CB 1.291 30.947 29.700 -0.074 0.000 1.223 207 E HN 0.806 nan 8.360 nan 0.000 0.446 208 G N 3.640 112.440 108.800 0.001 0.000 2.475 208 G HA2 -0.269 3.691 3.960 0.000 0.000 0.198 208 G HA3 -0.269 3.691 3.960 0.000 0.000 0.198 208 G C 0.255 175.167 174.900 0.020 0.000 2.226 208 G CA 0.219 45.323 45.100 0.006 0.000 1.626 208 G HN 0.600 nan 8.290 nan 0.000 0.534 209 K N -0.712 119.703 120.400 0.024 0.000 1.731 209 K HA 0.650 4.970 4.320 0.000 0.000 0.306 209 K C 0.224 176.856 176.600 0.053 0.000 0.908 209 K CA -0.023 56.288 56.287 0.040 0.000 0.436 209 K CB -0.281 32.240 32.500 0.036 0.000 3.321 209 K HN 1.203 nan 8.250 nan 0.000 1.185 210 L N 1.117 122.373 121.223 0.055 0.000 2.479 210 L HA 0.673 5.013 4.340 0.000 0.000 0.270 210 L C 0.211 177.119 176.870 0.063 0.000 1.236 210 L CA -0.422 54.460 54.840 0.069 0.000 0.823 210 L CB 0.507 42.606 42.059 0.066 0.000 1.098 210 L HN 0.475 nan 8.230 nan 0.000 0.500 211 V N -0.418 119.547 119.914 0.085 0.000 2.811 211 V HA 0.280 4.400 4.120 0.000 0.000 0.253 211 V C -0.592 175.572 176.094 0.117 0.000 1.801 211 V CA -0.242 62.118 62.300 0.099 0.000 0.886 211 V CB 1.987 33.864 31.823 0.091 0.000 1.362 211 V HN 1.194 nan 8.190 nan 0.000 0.455 212 T N 7.134 121.747 114.554 0.098 0.000 2.771 212 T HA 0.611 4.961 4.350 0.000 0.000 0.291 212 T C 0.024 174.688 174.700 -0.060 0.000 0.954 212 T CA -0.210 61.922 62.100 0.054 0.000 1.045 212 T CB 0.769 69.671 68.868 0.057 0.000 0.917 212 T HN 0.576 nan 8.240 nan 0.000 0.484 213 L N 4.307 125.454 121.223 -0.126 0.000 2.453 213 L HA 0.350 4.690 4.340 0.000 0.000 0.261 213 L C -2.101 174.554 176.870 -0.358 0.000 1.179 213 L CA -2.374 52.210 54.840 -0.427 0.000 0.813 213 L CB -0.087 41.832 42.059 -0.233 0.000 1.110 213 L HN 0.302 nan 8.230 nan 0.000 0.466 214 P HA -0.006 nan 4.420 nan 0.000 0.267 214 P C 0.275 177.481 177.300 -0.157 0.000 1.205 214 P CA -0.068 62.865 63.100 -0.278 0.000 0.765 214 P CB 0.581 32.099 31.700 -0.303 0.000 0.828 215 K N 4.081 124.449 120.400 -0.054 0.000 2.107 215 K HA -0.216 4.104 4.320 0.000 0.000 0.211 215 K C 1.589 178.162 176.600 -0.044 0.000 1.049 215 K CA 1.606 57.909 56.287 0.026 0.000 0.927 215 K CB -0.310 32.254 32.500 0.107 0.000 0.714 215 K HN 0.372 nan 8.250 nan 0.000 0.452 216 I N 1.675 122.214 120.570 -0.052 0.000 2.300 216 I HA -0.267 3.903 4.170 0.000 0.000 0.252 216 I C 2.290 178.342 176.117 -0.108 0.000 1.119 216 I CA 2.143 63.410 61.300 -0.055 0.000 1.384 216 I CB -1.144 36.821 38.000 -0.058 0.000 1.062 216 I HN 0.478 nan 8.210 nan 0.000 0.426 217 T N -4.199 110.265 114.554 -0.149 0.000 3.031 217 T HA 0.035 4.385 4.350 0.000 0.000 0.254 217 T C 1.988 176.574 174.700 -0.190 0.000 1.060 217 T CA 0.789 62.799 62.100 -0.150 0.000 1.135 217 T CB -0.196 68.590 68.868 -0.137 0.000 0.896 217 T HN 0.104 nan 8.240 nan 0.000 0.472 218 S N 1.314 116.854 115.700 -0.267 0.000 2.383 218 S HA -0.080 4.390 4.470 0.000 0.000 0.229 218 S C 2.141 176.339 174.600 -0.671 0.000 1.030 218 S CA 1.215 59.156 58.200 -0.432 0.000 1.002 218 S CB -0.599 62.286 63.200 -0.524 0.000 0.829 218 S HN 0.478 nan 8.310 nan 0.000 0.467 219 V N 1.713 121.260 119.914 -0.612 0.000 2.379 219 V HA -0.016 4.104 4.120 0.000 0.000 0.245 219 V C 2.269 178.253 176.094 -0.184 0.000 1.044 219 V CA 1.731 63.775 62.300 -0.427 0.000 1.036 219 V CB -0.990 30.720 31.823 -0.187 0.000 0.664 219 V HN 0.428 nan 8.190 nan 0.000 0.453 220 A N 0.028 122.768 122.820 -0.133 0.000 1.933 220 A HA -0.250 4.070 4.320 0.000 0.000 0.218 220 A C 2.380 179.924 177.584 -0.067 0.000 1.175 220 A CA 2.280 54.273 52.037 -0.073 0.000 0.628 220 A CB -0.691 18.257 19.000 -0.087 0.000 0.814 220 A HN 0.672 nan 8.150 nan 0.000 0.444 221 K N -0.367 119.977 120.400 -0.094 0.000 2.025 221 K HA -0.036 4.284 4.320 0.000 0.000 0.207 221 K C 2.121 178.691 176.600 -0.051 0.000 1.049 221 K CA 1.148 57.398 56.287 -0.063 0.000 0.933 221 K CB -0.334 32.132 32.500 -0.058 0.000 0.714 221 K HN 0.341 nan 8.250 nan 0.000 0.438 222 A N 0.960 123.729 122.820 -0.085 0.000 2.019 222 A HA -0.076 4.244 4.320 0.000 0.000 0.219 222 A C 1.921 179.506 177.584 0.002 0.000 1.164 222 A CA 1.182 53.202 52.037 -0.028 0.000 0.644 222 A CB -0.319 18.664 19.000 -0.028 0.000 0.805 222 A HN 0.343 nan 8.150 nan 0.000 0.449 223 L N -1.876 119.344 121.223 -0.004 0.000 2.556 223 L HA 0.238 4.578 4.340 0.000 0.000 0.226 223 L C 1.556 178.438 176.870 0.020 0.000 1.089 223 L CA 0.414 55.267 54.840 0.022 0.000 0.864 223 L CB -0.315 41.769 42.059 0.042 0.000 1.067 223 L HN 0.505 nan 8.230 nan 0.000 0.477 224 G N 1.849 110.652 108.800 0.005 0.000 2.323 224 G HA2 -0.249 3.711 3.960 0.000 0.000 0.292 224 G HA3 -0.249 3.711 3.960 0.000 0.000 0.292 224 G C -0.150 174.759 174.900 0.016 0.000 1.040 224 G CA 0.636 45.739 45.100 0.006 0.000 0.942 224 G HN 0.196 nan 8.290 nan 0.000 0.506 225 V N -0.574 119.353 119.914 0.022 0.000 2.850 225 V HA 0.684 4.804 4.120 0.000 0.000 0.315 225 V C -0.023 176.083 176.094 0.019 0.000 1.064 225 V CA -1.403 60.919 62.300 0.037 0.000 0.979 225 V CB 1.627 33.494 31.823 0.072 0.000 1.039 225 V HN 0.268 nan 8.190 nan 0.000 0.452 226 N N 3.781 122.500 118.700 0.031 0.000 2.918 226 N HA 0.267 5.007 4.740 0.000 0.000 0.247 226 N C -0.169 175.354 175.510 0.022 0.000 1.117 226 N CA 0.046 53.116 53.050 0.032 0.000 1.005 226 N CB 0.703 39.221 38.487 0.051 0.000 1.297 226 N HN 0.934 nan 8.380 nan 0.000 0.513 227 T N -3.711 110.802 114.554 -0.068 0.000 2.905 227 T HA 0.233 4.583 4.350 0.000 0.000 0.283 227 T C 1.252 175.818 174.700 -0.223 0.000 1.031 227 T CA -0.723 61.223 62.100 -0.257 0.000 1.002 227 T CB 1.312 69.799 68.868 -0.634 0.000 1.200 227 T HN -0.057 nan 8.240 nan 0.000 0.560 228 V N 1.162 120.860 119.914 -0.359 0.000 2.469 228 V HA 0.047 4.167 4.120 0.000 0.000 0.251 228 V C 2.369 178.152 176.094 -0.519 0.000 1.064 228 V CA 2.809 64.728 62.300 -0.636 0.000 1.066 228 V CB -1.315 30.174 31.823 -0.557 0.000 0.667 228 V HN 1.082 nan 8.190 nan 0.000 0.461 229 G N -0.900 107.667 108.800 -0.389 0.000 2.422 229 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 229 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 229 G C 1.746 176.533 174.900 -0.189 0.000 1.146 229 G CA 0.965 45.920 45.100 -0.241 0.000 0.769 229 G HN 0.757 nan 8.290 nan 0.000 0.547 230 A N 0.315 123.033 122.820 -0.169 0.000 1.898 230 A HA -0.054 4.266 4.320 0.000 0.000 0.216 230 A C 2.303 179.837 177.584 -0.083 0.000 1.181 230 A CA 2.167 54.150 52.037 -0.091 0.000 0.620 230 A CB -0.468 18.503 19.000 -0.049 0.000 0.819 230 A HN 0.407 nan 8.150 nan 0.000 0.442 231 Q N -0.161 119.550 119.800 -0.148 0.000 2.124 231 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 231 Q C 1.901 177.812 176.000 -0.148 0.000 0.977 231 Q CA 2.521 58.235 55.803 -0.149 0.000 0.850 231 Q CB -0.856 27.657 28.738 -0.373 0.000 0.901 231 Q HN 0.565 nan 8.270 nan 0.000 0.429 232 T N 0.773 115.204 114.554 -0.205 0.000 2.777 232 T HA -0.115 4.235 4.350 0.000 0.000 0.266 232 T C 1.546 176.246 174.700 -0.001 0.000 1.040 232 T CA 1.105 63.126 62.100 -0.132 0.000 1.141 232 T CB -0.361 68.401 68.868 -0.177 0.000 0.868 232 T HN 0.267 nan 8.240 nan 0.000 0.444 233 L N 1.666 122.892 121.223 0.005 0.000 2.012 233 L HA -0.033 4.307 4.340 0.000 0.000 0.210 233 L C 2.352 179.372 176.870 0.251 0.000 1.073 233 L CA 1.937 56.853 54.840 0.126 0.000 0.748 233 L CB -0.647 41.452 42.059 0.067 0.000 0.891 233 L HN 0.116 nan 8.230 nan 0.000 0.431 234 K N -0.972 119.505 120.400 0.129 0.000 2.001 234 K HA -0.224 4.096 4.320 0.000 0.000 0.214 234 K C 2.032 178.743 176.600 0.184 0.000 1.050 234 K CA 1.981 58.344 56.287 0.127 0.000 0.934 234 K CB -0.317 32.220 32.500 0.060 0.000 0.718 234 K HN 0.247 nan 8.250 nan 0.000 0.443 235 L N 0.751 122.053 121.223 0.132 0.000 2.187 235 L HA -0.108 4.232 4.340 0.000 0.000 0.213 235 L C 2.083 179.063 176.870 0.183 0.000 1.100 235 L CA 1.407 56.322 54.840 0.125 0.000 0.765 235 L CB -0.890 41.200 42.059 0.051 0.000 0.904 235 L HN 0.269 nan 8.230 nan 0.000 0.437 236 F N -1.689 118.292 119.950 0.051 0.000 2.269 236 F HA -0.296 4.231 4.527 0.000 0.000 0.301 236 F C 1.881 177.604 175.800 -0.130 0.000 1.082 236 F CA 1.223 59.193 58.000 -0.050 0.000 1.360 236 F CB 0.048 38.987 39.000 -0.102 0.000 1.041 236 F HN 0.099 nan 8.300 nan 0.000 0.512 237 Y N -0.387 119.872 120.300 -0.067 0.000 2.503 237 Y HA 0.073 4.624 4.550 0.000 0.000 0.278 237 Y C 1.899 177.730 175.900 -0.115 0.000 1.111 237 Y CA 0.567 58.572 58.100 -0.158 0.000 1.270 237 Y CB -0.205 38.220 38.460 -0.058 0.000 1.063 237 Y HN 0.046 nan 8.280 nan 0.000 0.548 238 E N -1.222 119.042 120.200 0.107 0.000 2.474 238 E HA 0.003 4.353 4.350 0.000 0.000 0.194 238 E C -0.283 176.369 176.600 0.087 0.000 1.041 238 E CA 0.214 56.662 56.400 0.081 0.000 0.874 238 E CB 0.250 30.009 29.700 0.099 0.000 0.914 238 E HN 0.299 nan 8.360 nan 0.000 0.498 239 H N -0.351 118.673 119.070 -0.077 0.000 2.930 239 H HA 0.193 4.749 4.556 -0.000 0.000 0.371 239 H C -2.614 172.617 175.328 -0.162 0.000 1.169 239 H CA -2.351 53.650 56.048 -0.078 0.000 1.157 239 H CB 1.876 31.624 29.762 -0.023 0.000 1.789 239 H HN -0.239 nan 8.280 nan 0.000 0.547 240 P HA 0.120 nan 4.420 nan 0.000 0.266 240 P C -0.794 176.380 177.300 -0.210 0.000 1.419 240 P CA 0.602 63.444 63.100 -0.430 0.000 1.112 240 P CB -0.189 31.282 31.700 -0.382 0.000 1.438 241 I N 3.980 124.396 120.570 -0.257 0.000 2.436 241 I HA 0.324 4.494 4.170 0.000 0.000 0.289 241 I C -0.112 175.937 176.117 -0.114 0.000 1.010 241 I CA -1.004 60.293 61.300 -0.005 0.000 1.098 241 I CB 1.451 39.571 38.000 0.198 0.000 1.266 241 I HN 0.046 nan 8.210 nan 0.000 0.434 242 F N 4.206 124.214 119.950 0.098 0.000 2.334 242 F HA 0.257 4.784 4.527 0.000 0.000 0.367 242 F C 0.894 176.766 175.800 0.120 0.000 1.115 242 F CA -0.403 57.655 58.000 0.097 0.000 1.116 242 F CB 1.488 40.503 39.000 0.026 0.000 1.230 242 F HN 0.303 nan 8.300 nan 0.000 0.484 243 S N 3.013 118.891 115.700 0.297 0.000 2.405 243 S HA 0.244 4.714 4.470 0.000 0.000 0.291 243 S C -0.275 174.378 174.600 0.088 0.000 1.137 243 S CA -0.288 57.977 58.200 0.108 0.000 1.061 243 S CB -0.195 62.944 63.200 -0.102 0.000 1.001 243 S HN 0.532 nan 8.310 nan 0.000 0.507 244 E N 3.110 123.341 120.200 0.051 0.000 2.176 244 E HA 0.489 4.839 4.350 0.000 0.000 0.267 244 E C -0.992 175.569 176.600 -0.065 0.000 0.893 244 E CA -0.458 55.950 56.400 0.014 0.000 0.761 244 E CB 1.814 31.520 29.700 0.010 0.000 1.133 244 E HN 0.407 nan 8.360 nan 0.000 0.409 245 V N 4.902 124.754 119.914 -0.103 0.000 2.612 245 V HA 0.628 4.748 4.120 0.000 0.000 0.301 245 V C -0.590 175.212 176.094 -0.486 0.000 1.046 245 V CA -0.489 61.648 62.300 -0.272 0.000 0.946 245 V CB 1.331 33.023 31.823 -0.217 0.000 1.003 245 V HN 0.700 nan 8.190 nan 0.000 0.459 246 I N 3.775 123.949 120.570 -0.660 0.000 3.074 246 I HA 0.596 4.766 4.170 0.000 0.000 0.310 246 I C -0.000 175.659 176.117 -0.764 0.000 1.153 246 I CA 0.034 60.978 61.300 -0.592 0.000 0.993 246 I CB 2.618 40.463 38.000 -0.258 0.000 1.237 246 I HN 0.781 nan 8.210 nan 0.000 0.443 247 S N 2.356 117.836 115.700 -0.367 0.000 2.610 247 S HA 0.302 4.772 4.470 0.000 0.000 0.273 247 S C 0.453 175.047 174.600 -0.010 0.000 1.274 247 S CA -0.382 57.806 58.200 -0.020 0.000 1.023 247 S CB 1.036 64.380 63.200 0.241 0.000 0.962 247 S HN 0.583 nan 8.310 nan 0.000 0.523 248 D N 1.552 121.980 120.400 0.047 0.000 2.158 248 D HA -0.123 4.517 4.640 0.000 0.000 0.197 248 D C 1.902 178.213 176.300 0.017 0.000 0.995 248 D CA 1.654 55.668 54.000 0.023 0.000 0.846 248 D CB -0.271 40.553 40.800 0.040 0.000 0.941 248 D HN 0.654 nan 8.370 nan 0.000 0.456 249 Q N 0.580 120.400 119.800 0.033 0.000 2.020 249 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 249 Q C 2.113 178.117 176.000 0.008 0.000 0.982 249 Q CA 1.147 56.963 55.803 0.022 0.000 0.838 249 Q CB -0.207 28.551 28.738 0.032 0.000 0.899 249 Q HN 0.424 nan 8.270 nan 0.000 0.423 250 E N 0.123 120.329 120.200 0.009 0.000 2.110 250 E HA -0.183 4.167 4.350 0.000 0.000 0.193 250 E C 1.894 178.489 176.600 -0.009 0.000 0.988 250 E CA 0.915 57.315 56.400 -0.000 0.000 0.804 250 E CB -0.207 29.491 29.700 -0.003 0.000 0.745 250 E HN 0.390 nan 8.360 nan 0.000 0.458 251 A N 0.901 123.710 122.820 -0.019 0.000 1.877 251 A HA -0.150 4.170 4.320 0.000 0.000 0.216 251 A C 2.509 180.087 177.584 -0.011 0.000 1.186 251 A CA 1.274 53.300 52.037 -0.019 0.000 0.620 251 A CB -0.671 18.311 19.000 -0.030 0.000 0.822 251 A HN 0.127 nan 8.150 nan 0.000 0.443 252 V N -0.120 119.788 119.914 -0.009 0.000 2.407 252 V HA -0.208 3.912 4.120 0.000 0.000 0.248 252 V C 2.676 178.756 176.094 -0.023 0.000 1.055 252 V CA 2.368 64.662 62.300 -0.008 0.000 1.049 252 V CB -1.336 30.485 31.823 -0.003 0.000 0.662 252 V HN 0.604 nan 8.190 nan 0.000 0.455 253 T N 0.509 115.042 114.554 -0.035 0.000 2.821 253 T HA -0.120 4.230 4.350 0.000 0.000 0.267 253 T C 2.129 176.749 174.700 -0.133 0.000 1.046 253 T CA 1.475 63.532 62.100 -0.072 0.000 1.139 253 T CB -0.417 68.411 68.868 -0.067 0.000 0.871 253 T HN 0.570 nan 8.240 nan 0.000 0.454 254 A N 1.457 124.222 122.820 -0.092 0.000 1.892 254 A HA -0.097 4.223 4.320 0.000 0.000 0.218 254 A C 2.282 179.847 177.584 -0.032 0.000 1.188 254 A CA 1.381 53.367 52.037 -0.084 0.000 0.631 254 A CB -0.905 18.150 19.000 0.092 0.000 0.822 254 A HN 0.515 nan 8.150 nan 0.000 0.447 255 I N -0.407 120.169 120.570 0.010 0.000 2.118 255 I HA -0.327 3.843 4.170 0.000 0.000 0.241 255 I C 2.630 178.782 176.117 0.057 0.000 1.070 255 I CA 2.008 63.346 61.300 0.064 0.000 1.327 255 I CB -0.567 37.455 38.000 0.037 0.000 1.034 255 I HN 0.487 nan 8.210 nan 0.000 0.405 256 E N 0.822 121.012 120.200 -0.016 0.000 2.038 256 E HA -0.259 4.091 4.350 0.000 0.000 0.195 256 E C 2.206 178.765 176.600 -0.069 0.000 1.000 256 E CA 1.293 57.672 56.400 -0.036 0.000 0.803 256 E CB -0.160 29.506 29.700 -0.056 0.000 0.750 256 E HN 0.449 nan 8.360 nan 0.000 0.448 257 K N 0.127 120.410 120.400 -0.194 0.000 2.074 257 K HA -0.179 4.141 4.320 0.000 0.000 0.209 257 K C 2.038 178.594 176.600 -0.073 0.000 1.048 257 K CA 1.267 57.364 56.287 -0.316 0.000 0.926 257 K CB -0.263 31.652 32.500 -0.975 0.000 0.713 257 K HN 0.049 nan 8.250 nan 0.000 0.444 258 F N 0.892 120.782 119.950 -0.099 0.000 2.146 258 F HA -0.154 4.373 4.527 0.000 0.000 0.298 258 F C 2.136 177.970 175.800 0.058 0.000 1.096 258 F CA 0.807 58.878 58.000 0.118 0.000 1.275 258 F CB -0.395 38.708 39.000 0.172 0.000 1.008 258 F HN -0.231 nan 8.300 nan 0.000 0.480 259 V N -0.129 119.815 119.914 0.051 0.000 2.594 259 V HA -0.233 3.887 4.120 0.000 0.000 0.253 259 V C 1.741 177.781 176.094 -0.090 0.000 1.069 259 V CA 2.463 64.736 62.300 -0.045 0.000 1.082 259 V CB -0.474 31.358 31.823 0.016 0.000 0.680 259 V HN 0.247 nan 8.190 nan 0.000 0.469 260 D N -0.357 120.003 120.400 -0.067 0.000 2.183 260 D HA -0.063 4.577 4.640 0.000 0.000 0.205 260 D C 1.840 178.096 176.300 -0.073 0.000 0.962 260 D CA 1.211 55.176 54.000 -0.059 0.000 0.849 260 D CB -0.111 40.664 40.800 -0.041 0.000 0.978 260 D HN 0.477 nan 8.370 nan 0.000 0.488 261 D N 0.205 120.557 120.400 -0.079 0.000 2.120 261 D HA -0.064 4.576 4.640 0.000 0.000 0.202 261 D C 1.362 177.557 176.300 -0.175 0.000 0.972 261 D CA 0.905 54.864 54.000 -0.068 0.000 0.837 261 D CB 0.091 40.925 40.800 0.056 0.000 0.989 261 D HN 0.088 nan 8.370 nan 0.000 0.469 262 E N -0.583 119.378 120.200 -0.398 0.000 2.526 262 E HA 0.110 4.460 4.350 0.000 0.000 0.208 262 E C -0.298 176.096 176.600 -0.342 0.000 0.997 262 E CA -0.042 56.087 56.400 -0.451 0.000 0.961 262 E CB 0.410 29.613 29.700 -0.828 0.000 1.030 262 E HN -0.154 nan 8.360 nan 0.000 0.483 263 K N -0.100 120.142 120.400 -0.263 0.000 3.160 263 K HA -0.153 4.167 4.320 0.000 0.000 0.280 263 K C -0.921 175.609 176.600 -0.116 0.000 1.154 263 K CA 0.500 56.698 56.287 -0.148 0.000 0.822 263 K CB -1.222 31.220 32.500 -0.097 0.000 1.239 263 K HN 0.143 nan 8.250 nan 0.000 0.489 264 I N 0.759 121.236 120.570 -0.155 0.000 2.406 264 I HA 0.278 4.448 4.170 0.000 0.000 0.290 264 I C -0.200 175.988 176.117 0.119 0.000 0.999 264 I CA -1.196 60.109 61.300 0.008 0.000 1.124 264 I CB 1.433 39.504 38.000 0.119 0.000 1.289 264 I HN -0.041 nan 8.210 nan 0.000 0.441 265 L N 8.775 130.057 121.223 0.099 0.000 2.260 265 L HA 0.505 4.845 4.340 0.000 0.000 0.289 265 L C -0.080 176.862 176.870 0.121 0.000 1.057 265 L CA -0.094 54.809 54.840 0.105 0.000 0.811 265 L CB 0.914 43.006 42.059 0.056 0.000 1.184 265 L HN 0.445 nan 8.230 nan 0.000 0.429 266 V N 1.714 121.714 119.914 0.144 0.000 3.103 266 V HA 0.660 4.780 4.120 0.000 0.000 0.318 266 V C 0.096 176.224 176.094 0.057 0.000 1.114 266 V CA -0.918 61.441 62.300 0.098 0.000 1.020 266 V CB 1.553 33.426 31.823 0.084 0.000 1.085 266 V HN 0.760 nan 8.190 nan 0.000 0.446 267 E N 1.894 122.117 120.200 0.039 0.000 2.371 267 E HA 0.238 4.588 4.350 0.000 0.000 0.257 267 E C -1.917 174.693 176.600 0.016 0.000 1.134 267 E CA -1.401 55.016 56.400 0.028 0.000 0.919 267 E CB 0.813 30.529 29.700 0.028 0.000 1.025 267 E HN 0.549 nan 8.360 nan 0.000 0.438 268 P HA -0.260 nan 4.420 nan 0.000 0.216 268 P C 0.970 178.266 177.300 -0.007 0.000 1.153 268 P CA 1.924 65.026 63.100 0.004 0.000 0.858 268 P CB 0.100 31.804 31.700 0.007 0.000 0.789 269 A N -0.994 121.826 122.820 -0.000 0.000 1.873 269 A HA -0.313 4.007 4.320 0.000 0.000 0.218 269 A C 2.514 180.081 177.584 -0.028 0.000 1.193 269 A CA 2.110 54.143 52.037 -0.007 0.000 0.629 269 A CB -1.866 17.143 19.000 0.015 0.000 0.826 269 A HN 0.315 nan 8.150 nan 0.000 0.447 270 C N -0.539 118.745 119.300 -0.026 0.000 2.413 270 C HA 0.010 4.470 4.460 0.000 0.000 0.277 270 C C 2.940 177.874 174.990 -0.094 0.000 1.265 270 C CA 1.066 60.046 59.018 -0.065 0.000 1.752 270 C CB -1.746 25.960 27.740 -0.056 0.000 1.998 270 C HN 0.656 nan 8.230 nan 0.000 0.489 271 G N 0.256 109.021 108.800 -0.058 0.000 2.476 271 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 271 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 271 G C 1.995 176.868 174.900 -0.045 0.000 1.164 271 G CA 1.316 46.390 45.100 -0.043 0.000 0.768 271 G HN 0.766 nan 8.290 nan 0.000 0.560 272 A N 1.301 124.088 122.820 -0.054 0.000 1.892 272 A HA 0.087 4.407 4.320 0.000 0.000 0.218 272 A C 2.880 180.418 177.584 -0.077 0.000 1.188 272 A CA 2.839 54.835 52.037 -0.068 0.000 0.631 272 A CB -1.051 17.905 19.000 -0.074 0.000 0.822 272 A HN 0.993 nan 8.150 nan 0.000 0.447 273 A N -0.390 122.375 122.820 -0.093 0.000 1.865 273 A HA -0.110 4.210 4.320 0.000 0.000 0.217 273 A C 2.191 179.703 177.584 -0.120 0.000 1.191 273 A CA 1.678 53.648 52.037 -0.111 0.000 0.623 273 A CB -0.765 18.156 19.000 -0.132 0.000 0.826 273 A HN 0.503 nan 8.150 nan 0.000 0.444 274 L N -0.695 120.445 121.223 -0.138 0.000 2.127 274 L HA -0.216 4.124 4.340 0.000 0.000 0.211 274 L C 2.991 179.854 176.870 -0.010 0.000 1.089 274 L CA 0.934 55.695 54.840 -0.130 0.000 0.757 274 L CB -0.518 41.469 42.059 -0.119 0.000 0.899 274 L HN 0.453 nan 8.230 nan 0.000 0.434 275 A N 0.070 122.909 122.820 0.032 0.000 2.076 275 A HA -0.171 4.149 4.320 0.000 0.000 0.220 275 A C 2.549 180.130 177.584 -0.005 0.000 1.160 275 A CA 1.489 53.563 52.037 0.062 0.000 0.653 275 A CB -0.582 18.422 19.000 0.007 0.000 0.801 275 A HN 0.418 nan 8.150 nan 0.000 0.455 276 A N -0.429 122.354 122.820 -0.061 0.000 1.986 276 A HA -0.034 4.286 4.320 0.000 0.000 0.220 276 A C 2.344 179.870 177.584 -0.096 0.000 1.171 276 A CA 2.295 54.282 52.037 -0.083 0.000 0.640 276 A CB -0.795 18.146 19.000 -0.099 0.000 0.811 276 A HN 1.252 nan 8.150 nan 0.000 0.451 277 V N -3.241 116.590 119.914 -0.138 0.000 2.690 277 V HA 0.006 4.126 4.120 0.000 0.000 0.240 277 V C 2.031 178.058 176.094 -0.112 0.000 1.078 277 V CA 1.074 63.271 62.300 -0.171 0.000 1.102 277 V CB -0.935 30.727 31.823 -0.269 0.000 0.800 277 V HN 0.531 nan 8.190 nan 0.000 0.479 278 Y N 1.525 121.812 120.300 -0.021 0.000 2.256 278 Y HA -0.108 4.442 4.550 0.000 0.000 0.288 278 Y C 2.374 178.266 175.900 -0.014 0.000 1.155 278 Y CA 1.650 59.747 58.100 -0.006 0.000 1.203 278 Y CB 0.012 38.475 38.460 0.004 0.000 0.980 278 Y HN 0.337 nan 8.280 nan 0.000 0.530 279 S N -0.790 114.981 115.700 0.118 0.000 2.574 279 S HA 0.225 4.695 4.470 0.000 0.000 0.242 279 S C 1.102 175.713 174.600 0.019 0.000 0.982 279 S CA 0.396 58.632 58.200 0.059 0.000 0.977 279 S CB 0.181 63.402 63.200 0.035 0.000 0.814 279 S HN 0.616 nan 8.310 nan 0.000 0.464 280 G N 1.200 110.004 108.800 0.006 0.000 2.341 280 G HA2 -0.270 3.690 3.960 0.000 0.000 0.292 280 G HA3 -0.270 3.690 3.960 0.000 0.000 0.292 280 G C 0.707 175.583 174.900 -0.039 0.000 1.021 280 G CA 0.554 45.642 45.100 -0.021 0.000 0.905 280 G HN 0.439 nan 8.290 nan 0.000 0.508 281 V N 0.154 120.038 119.914 -0.051 0.000 2.323 281 V HA -0.210 3.910 4.120 0.000 0.000 0.244 281 V C 3.055 179.089 176.094 -0.099 0.000 1.041 281 V CA 2.275 64.536 62.300 -0.065 0.000 1.025 281 V CB -0.614 31.169 31.823 -0.068 0.000 0.656 281 V HN 0.849 nan 8.190 nan 0.000 0.451 282 V N -1.557 118.287 119.914 -0.116 0.000 2.287 282 V HA -0.316 3.804 4.120 0.000 0.000 0.248 282 V C 2.343 178.355 176.094 -0.135 0.000 1.053 282 V CA 2.298 64.508 62.300 -0.150 0.000 1.027 282 V CB -1.901 29.834 31.823 -0.146 0.000 0.646 282 V HN 0.547 nan 8.190 nan 0.000 0.447 283 C N -0.026 119.213 119.300 -0.101 0.000 2.413 283 C HA -0.117 4.343 4.460 0.000 0.000 0.276 283 C C 2.951 177.895 174.990 -0.077 0.000 1.236 283 C CA 1.543 60.511 59.018 -0.083 0.000 1.735 283 C CB -1.450 26.254 27.740 -0.061 0.000 2.031 283 C HN 0.595 nan 8.230 nan 0.000 0.474 284 R N 0.689 121.149 120.500 -0.067 0.000 2.105 284 R HA -0.113 4.227 4.340 0.000 0.000 0.239 284 R C 2.015 178.273 176.300 -0.071 0.000 1.135 284 R CA 1.506 57.574 56.100 -0.053 0.000 0.967 284 R CB -0.545 29.733 30.300 -0.036 0.000 0.861 284 R HN 0.564 nan 8.270 nan 0.000 0.442 285 L N 0.205 121.359 121.223 -0.116 0.000 2.156 285 L HA -0.151 4.189 4.340 0.000 0.000 0.208 285 L C 2.574 179.354 176.870 -0.151 0.000 1.095 285 L CA 1.191 55.930 54.840 -0.168 0.000 0.770 285 L CB -0.284 41.577 42.059 -0.331 0.000 0.914 285 L HN 0.255 nan 8.230 nan 0.000 0.439 286 Q N -0.422 119.297 119.800 -0.135 0.000 2.123 286 Q HA -0.111 4.229 4.340 0.000 0.000 0.199 286 Q C 2.462 178.419 176.000 -0.071 0.000 0.966 286 Q CA 1.233 56.972 55.803 -0.107 0.000 0.845 286 Q CB -0.127 28.549 28.738 -0.103 0.000 0.907 286 Q HN 0.534 nan 8.270 nan 0.000 0.439 287 A N 1.300 124.084 122.820 -0.061 0.000 1.908 287 A HA -0.173 4.147 4.320 0.000 0.000 0.218 287 A C 1.028 178.593 177.584 -0.032 0.000 1.181 287 A CA 1.124 53.137 52.037 -0.040 0.000 0.627 287 A CB -0.219 18.762 19.000 -0.033 0.000 0.818 287 A HN 0.314 nan 8.150 nan 0.000 0.445 288 E N -1.596 118.584 120.200 -0.033 0.000 3.188 288 E HA 0.527 4.877 4.350 0.000 0.000 0.262 288 E C 1.436 178.025 176.600 -0.020 0.000 1.341 288 E CA -0.193 56.197 56.400 -0.017 0.000 1.140 288 E CB 0.372 30.069 29.700 -0.005 0.000 1.306 288 E HN 0.234 nan 8.360 nan 0.000 0.694 289 A N 0.561 123.381 122.820 -0.000 0.000 1.824 289 A HA -0.171 4.149 4.320 0.000 0.000 0.215 289 A C 1.492 179.077 177.584 0.001 0.000 1.244 289 A CA 1.398 53.437 52.037 0.003 0.000 0.604 289 A CB -0.609 18.402 19.000 0.019 0.000 0.900 289 A HN 0.632 nan 8.150 nan 0.000 0.455 290 R N -0.585 119.948 120.500 0.056 0.000 2.379 290 R HA -0.257 4.083 4.340 0.000 0.000 0.183 290 R C 0.420 176.710 176.300 -0.017 0.000 0.862 290 R CA 2.064 58.228 56.100 0.107 0.000 0.196 290 R CB -2.319 27.979 30.300 -0.003 0.000 0.592 290 R HN 0.511 nan 8.270 nan 0.000 0.225 291 L N 3.303 124.419 121.223 -0.179 0.000 2.309 291 L HA 0.250 4.590 4.340 0.000 0.000 0.282 291 L C 0.992 177.798 176.870 -0.106 0.000 1.036 291 L CA -0.822 53.912 54.840 -0.178 0.000 0.806 291 L CB 1.605 43.499 42.059 -0.275 0.000 1.220 291 L HN 0.340 nan 8.230 nan 0.000 0.429 292 Q N 1.226 120.978 119.800 -0.081 0.000 2.443 292 Q HA 0.385 4.725 4.340 0.000 0.000 0.232 292 Q C -1.008 174.946 176.000 -0.076 0.000 1.026 292 Q CA -0.421 55.342 55.803 -0.065 0.000 0.924 292 Q CB 0.788 29.494 28.738 -0.054 0.000 1.256 292 Q HN 0.481 nan 8.270 nan 0.000 0.519 293 T N 2.176 116.692 114.554 -0.063 0.000 2.928 293 T HA 0.422 4.772 4.350 0.000 0.000 0.296 293 T C -2.310 172.358 174.700 -0.053 0.000 1.000 293 T CA -1.134 60.928 62.100 -0.063 0.000 0.989 293 T CB 1.248 70.082 68.868 -0.058 0.000 1.005 293 T HN 0.662 nan 8.240 nan 0.000 0.442 294 P HA 0.385 nan 4.420 nan 0.000 0.271 294 P C -1.032 176.220 177.300 -0.080 0.000 1.218 294 P CA -0.717 62.343 63.100 -0.067 0.000 0.780 294 P CB 0.839 32.502 31.700 -0.061 0.000 0.901 295 L N 2.410 123.575 121.223 -0.097 0.000 2.276 295 L HA 0.424 4.764 4.340 0.000 0.000 0.286 295 L C 1.370 178.162 176.870 -0.129 0.000 1.061 295 L CA -0.138 54.633 54.840 -0.115 0.000 0.807 295 L CB 0.636 42.617 42.059 -0.131 0.000 1.177 295 L HN 0.714 nan 8.230 nan 0.000 0.429 296 A N 3.675 126.417 122.820 -0.130 0.000 2.200 296 A HA -0.132 4.188 4.320 0.000 0.000 0.210 296 A C 0.833 178.305 177.584 -0.187 0.000 1.266 296 A CA 1.809 53.761 52.037 -0.142 0.000 0.839 296 A CB -0.815 18.095 19.000 -0.149 0.000 0.813 296 A HN 0.802 nan 8.150 nan 0.000 0.520 297 S N -1.513 114.045 115.700 -0.236 0.000 2.599 297 S HA 0.486 4.956 4.470 0.000 0.000 0.269 297 S C -0.830 173.562 174.600 -0.346 0.000 1.135 297 S CA -0.433 57.545 58.200 -0.371 0.000 1.027 297 S CB 0.184 63.107 63.200 -0.462 0.000 1.129 297 S HN 1.229 nan 8.310 nan 0.000 0.458 298 L N 3.260 124.293 121.223 -0.317 0.000 2.379 298 L HA 0.941 5.281 4.340 0.000 0.000 0.269 298 L C -0.622 176.148 176.870 -0.166 0.000 1.084 298 L CA -0.478 54.236 54.840 -0.211 0.000 0.802 298 L CB 0.868 42.825 42.059 -0.169 0.000 1.175 298 L HN 0.284 nan 8.230 nan 0.000 0.448 299 V N 2.743 122.622 119.914 -0.058 0.000 2.448 299 V HA 0.513 4.633 4.120 0.000 0.000 0.295 299 V C -0.220 175.875 176.094 0.002 0.000 1.025 299 V CA -0.572 61.751 62.300 0.037 0.000 0.859 299 V CB 1.797 33.683 31.823 0.104 0.000 0.988 299 V HN 0.664 nan 8.190 nan 0.000 0.431 300 V N 6.272 126.188 119.914 0.004 0.000 2.398 300 V HA 0.438 4.558 4.120 0.000 0.000 0.286 300 V C 0.130 176.204 176.094 -0.033 0.000 1.026 300 V CA -0.462 61.811 62.300 -0.045 0.000 0.868 300 V CB 1.728 33.501 31.823 -0.084 0.000 0.982 300 V HN 0.664 nan 8.190 nan 0.000 0.443 301 I N 5.322 125.855 120.570 -0.062 0.000 2.329 301 I HA 0.133 4.303 4.170 0.000 0.000 0.295 301 I C 0.063 176.127 176.117 -0.089 0.000 1.109 301 I CA -0.196 61.064 61.300 -0.067 0.000 1.297 301 I CB 1.158 39.087 38.000 -0.118 0.000 1.433 301 I HN 0.330 nan 8.210 nan 0.000 0.509 302 V N 6.764 126.647 119.914 -0.051 0.000 2.287 302 V HA -0.058 4.062 4.120 0.000 0.000 0.246 302 V C 1.389 177.481 176.094 -0.003 0.000 1.165 302 V CA -0.316 61.944 62.300 -0.066 0.000 1.088 302 V CB -0.145 31.679 31.823 0.002 0.000 1.242 302 V HN 1.032 nan 8.190 nan 0.000 0.497 303 C N 1.826 121.116 119.300 -0.017 0.000 2.419 303 C HA 0.319 4.779 4.460 0.000 0.000 0.283 303 C C 1.785 176.859 174.990 0.140 0.000 1.373 303 C CA 0.129 59.203 59.018 0.093 0.000 1.781 303 C CB -1.672 26.116 27.740 0.081 0.000 1.886 303 C HN 1.197 nan 8.230 nan 0.000 0.520 304 G N 0.527 109.371 108.800 0.074 0.000 2.596 304 G HA2 0.379 4.339 3.960 0.000 0.000 0.258 304 G HA3 0.379 4.339 3.960 0.000 0.000 0.258 304 G C 0.349 175.284 174.900 0.058 0.000 1.207 304 G CA 0.506 45.649 45.100 0.071 0.000 0.954 304 G HN 2.731 nan 8.290 nan 0.000 0.551 305 G N -2.452 106.374 108.800 0.043 0.000 2.885 305 G HA2 0.472 4.432 3.960 0.000 0.000 0.685 305 G HA3 0.472 4.432 3.960 0.000 0.000 0.685 305 G C 0.567 175.477 174.900 0.018 0.000 1.216 305 G CA 0.937 46.054 45.100 0.028 0.000 0.790 305 G HN 2.302 nan 8.290 nan 0.000 0.631 306 S N 0.200 115.903 115.700 0.005 0.000 2.497 306 S HA 0.134 4.604 4.470 0.000 0.000 0.218 306 S C 0.955 175.561 174.600 0.009 0.000 1.023 306 S CA 0.743 58.945 58.200 0.002 0.000 0.913 306 S CB 0.308 63.501 63.200 -0.011 0.000 0.800 306 S HN 0.944 nan 8.310 nan 0.000 0.505 307 N N 1.594 120.302 118.700 0.012 0.000 2.819 307 N HA 0.455 5.195 4.740 0.000 0.000 0.284 307 N C -0.961 174.560 175.510 0.018 0.000 1.196 307 N CA -0.229 52.830 53.050 0.015 0.000 1.114 307 N CB -0.535 37.962 38.487 0.016 0.000 1.437 307 N HN 0.505 nan 8.380 nan 0.000 0.518 308 I N 0.395 120.976 120.570 0.018 0.000 2.897 308 I HA 0.536 4.706 4.170 0.000 0.000 0.299 308 I C -1.466 174.662 176.117 0.019 0.000 1.527 308 I CA -0.161 61.152 61.300 0.020 0.000 0.979 308 I CB 1.513 39.529 38.000 0.027 0.000 1.360 308 I HN 0.337 nan 8.210 nan 0.000 0.495 309 S N 4.725 120.435 115.700 0.018 0.000 2.636 309 S HA 0.463 4.933 4.470 0.000 0.000 0.266 309 S C -0.097 174.511 174.600 0.013 0.000 1.147 309 S CA -0.756 57.453 58.200 0.015 0.000 0.815 309 S CB 0.737 63.944 63.200 0.012 0.000 1.119 309 S HN 0.612 nan 8.310 nan 0.000 0.470 310 L N 1.406 122.636 121.223 0.011 0.000 2.012 310 L HA 0.088 4.428 4.340 0.000 0.000 0.210 310 L C 3.012 179.887 176.870 0.007 0.000 1.073 310 L CA 2.770 57.615 54.840 0.008 0.000 0.748 310 L CB -1.787 40.275 42.059 0.005 0.000 0.891 310 L HN 0.994 nan 8.230 nan 0.000 0.431 311 A N -1.126 121.699 122.820 0.007 0.000 1.845 311 A HA -0.271 4.049 4.320 0.000 0.000 0.215 311 A C 2.141 179.730 177.584 0.008 0.000 1.195 311 A CA 1.748 53.789 52.037 0.007 0.000 0.616 311 A CB -0.617 18.387 19.000 0.007 0.000 0.832 311 A HN 0.564 nan 8.150 nan 0.000 0.443 312 Q N -0.532 119.274 119.800 0.010 0.000 2.181 312 Q HA -0.120 4.220 4.340 0.000 0.000 0.205 312 Q C 2.087 178.094 176.000 0.010 0.000 0.980 312 Q CA 1.203 57.013 55.803 0.011 0.000 0.862 312 Q CB -0.379 28.367 28.738 0.013 0.000 0.905 312 Q HN 0.685 nan 8.270 nan 0.000 0.429 313 L N 0.388 121.617 121.223 0.010 0.000 2.012 313 L HA -0.280 4.060 4.340 0.000 0.000 0.210 313 L C 2.317 179.190 176.870 0.006 0.000 1.073 313 L CA 1.414 56.259 54.840 0.009 0.000 0.748 313 L CB -0.091 41.973 42.059 0.009 0.000 0.891 313 L HN 0.281 nan 8.230 nan 0.000 0.431 314 Q N -0.296 119.507 119.800 0.005 0.000 2.020 314 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 314 Q C 2.210 178.213 176.000 0.004 0.000 0.982 314 Q CA 2.068 57.873 55.803 0.003 0.000 0.838 314 Q CB -0.695 28.045 28.738 0.003 0.000 0.899 314 Q HN 0.571 nan 8.270 nan 0.000 0.423 315 A N -0.306 122.517 122.820 0.006 0.000 2.009 315 A HA -0.218 4.102 4.320 0.000 0.000 0.222 315 A C 1.851 179.439 177.584 0.007 0.000 1.175 315 A CA 1.646 53.687 52.037 0.007 0.000 0.651 315 A CB -0.528 18.477 19.000 0.009 0.000 0.815 315 A HN 0.330 nan 8.150 nan 0.000 0.459 316 L N -0.952 120.276 121.223 0.007 0.000 2.145 316 L HA 0.034 4.374 4.340 0.000 0.000 0.201 316 L C 2.284 179.158 176.870 0.006 0.000 1.075 316 L CA 1.758 56.602 54.840 0.008 0.000 0.773 316 L CB -0.565 41.499 42.059 0.009 0.000 0.936 316 L HN 0.247 nan 8.230 nan 0.000 0.451 317 K N -0.360 120.042 120.400 0.003 0.000 2.211 317 K HA -0.149 4.171 4.320 0.000 0.000 0.204 317 K C 1.866 178.467 176.600 0.002 0.000 1.047 317 K CA 1.234 57.521 56.287 0.001 0.000 0.935 317 K CB -0.179 32.320 32.500 -0.001 0.000 0.728 317 K HN 0.345 nan 8.250 nan 0.000 0.452 318 A N 1.233 124.055 122.820 0.003 0.000 1.903 318 A HA -0.168 4.152 4.320 0.000 0.000 0.217 318 A C 2.097 179.684 177.584 0.004 0.000 1.387 318 A CA 0.943 52.981 52.037 0.003 0.000 0.604 318 A CB -0.871 18.131 19.000 0.003 0.000 1.043 318 A HN 0.286 nan 8.150 nan 0.000 0.481 319 Q N -0.879 118.924 119.800 0.005 0.000 2.165 319 Q HA -0.231 4.109 4.340 0.000 0.000 0.215 319 Q C 0.884 176.887 176.000 0.006 0.000 1.010 319 Q CA 1.958 57.764 55.803 0.006 0.000 0.896 319 Q CB -0.439 28.304 28.738 0.007 0.000 0.956 319 Q HN 0.483 nan 8.270 nan 0.000 0.413 320 L N 0.000 121.227 121.223 0.007 0.000 2.949 320 L HA 0.000 4.340 4.340 0.000 0.000 0.249 320 L CA 0.000 54.845 54.840 0.009 0.000 0.813 320 L CB 0.000 42.066 42.059 0.012 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502