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 2i71_1_B DATA FIRST_RESID -2 DATA SEQUENCE FQGXASIVFS TIGNPKGYQK VTYEIDGEKF ESNVSVLALR DLLKVDKTVV DATA SEQUENCE ILGISVADVY NcKYADYRSC KEcIIQNSKN DLGISESYVV APNVYQKFKG DATA SEQUENCE KPDHYFTYIY YHSLRILEKE GINEVFIDTT HGINYXGVLA KEAIQLAVSA DATA SEQUENCE YAAKSEKEVK VSLYNSDPVG KDVSDTVKLH EIEAIKISPL SGLKYVTYQI DATA SEQUENCE LNKDKNFFNK IFSDSVNAIP RFATALDNGL FIYLSEKDSS LHLKRLEDDL DATA SEQUENCE SKDPLLTPSE NEINVVYKDX KYALSHALFY VISRFSGNVD LDTLRHYAET DATA SEQUENCE YADKVTRAII ENEVDKIEKY QXGSERKLLG EYXKVEGKGX XXXILYAHGG DATA SEQUENCE LPYAGTYVYK EKDKVYVTYG DKIDEIERQI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.810 175.800 0.017 0.000 0.967 -2 F CA 0.000 58.006 58.000 0.011 0.000 1.383 -2 F CB 0.000 39.009 39.000 0.015 0.000 1.145 -1 Q N 4.073 123.427 119.800 -0.743 0.000 2.490 -1 Q HA 0.696 5.054 4.340 0.030 0.000 0.190 -1 Q C 0.577 176.247 176.000 -0.550 0.000 0.969 -1 Q CA 0.716 56.237 55.803 -0.470 0.000 0.844 -1 Q CB 0.926 29.464 28.738 -0.333 0.000 1.050 -1 Q HN 1.596 nan 8.270 nan 0.000 0.601 3 S N 0.391 116.128 115.700 0.062 0.000 2.578 3 S HA 0.901 5.389 4.470 0.030 0.000 0.301 3 S C -0.429 174.208 174.600 0.062 0.000 1.091 3 S CA -0.596 57.659 58.200 0.092 0.000 1.032 3 S CB 1.698 65.016 63.200 0.197 0.000 1.064 3 S HN 1.682 nan 8.310 nan 0.000 0.508 4 I N 1.287 121.905 120.570 0.080 0.000 2.692 4 I HA 0.600 4.788 4.170 0.030 0.000 0.293 4 I C -1.639 174.511 176.117 0.055 0.000 1.200 4 I CA -0.935 60.345 61.300 -0.034 0.000 1.036 4 I CB 2.032 39.925 38.000 -0.179 0.000 1.258 4 I HN 0.677 nan 8.210 nan 0.000 0.421 5 V N 7.602 127.474 119.914 -0.071 0.000 2.495 5 V HA 0.564 4.702 4.120 0.030 0.000 0.298 5 V C -1.279 174.700 176.094 -0.191 0.000 1.031 5 V CA -0.248 62.059 62.300 0.013 0.000 0.871 5 V CB 1.628 33.435 31.823 -0.026 0.000 0.988 5 V HN 0.556 nan 8.190 nan 0.000 0.432 6 F N 4.793 124.757 119.950 0.023 0.000 2.420 6 F HA 0.630 5.175 4.527 0.031 0.000 0.342 6 F C 0.554 176.363 175.800 0.015 0.000 1.113 6 F CA -0.106 57.893 58.000 -0.002 0.000 1.059 6 F CB 2.058 41.058 39.000 0.001 0.000 1.128 6 F HN 0.496 nan 8.300 nan 0.000 0.475 7 S N 2.022 117.813 115.700 0.153 0.000 2.605 7 S HA 0.409 4.897 4.470 0.030 0.000 0.308 7 S C -0.487 174.196 174.600 0.138 0.000 1.113 7 S CA -0.765 57.502 58.200 0.112 0.000 1.049 7 S CB 0.638 63.865 63.200 0.044 0.000 1.001 7 S HN 0.690 nan 8.310 nan 0.000 0.480 8 T N 3.959 118.605 114.554 0.153 0.000 2.737 8 T HA 0.494 4.862 4.350 0.030 0.000 0.296 8 T C -0.061 174.740 174.700 0.168 0.000 0.922 8 T CA -0.587 61.614 62.100 0.169 0.000 1.079 8 T CB -0.157 68.813 68.868 0.170 0.000 0.892 8 T HN 0.449 nan 8.240 nan 0.000 0.514 9 I N 3.867 124.539 120.570 0.171 0.000 2.362 9 I HA 0.363 4.551 4.170 0.030 0.000 0.289 9 I C 1.346 177.556 176.117 0.154 0.000 0.994 9 I CA -0.635 60.793 61.300 0.213 0.000 1.158 9 I CB 1.067 39.190 38.000 0.205 0.000 1.315 9 I HN 0.925 nan 8.210 nan 0.000 0.451 10 G N 5.336 114.246 108.800 0.184 0.000 2.494 10 G HA2 -0.115 3.862 3.960 0.030 0.000 0.216 10 G HA3 -0.115 3.862 3.960 0.030 0.000 0.216 10 G C 0.627 175.527 174.900 0.001 0.000 1.140 10 G CA 0.298 45.423 45.100 0.042 0.000 0.801 10 G HN 0.514 nan 8.290 nan 0.000 0.536 11 N N -0.149 118.581 118.700 0.049 0.000 2.540 11 N HA 0.294 5.052 4.740 0.030 0.000 0.275 11 N C -2.067 173.345 175.510 -0.164 0.000 1.053 11 N CA -2.108 50.860 53.050 -0.137 0.000 0.876 11 N CB 2.629 40.926 38.487 -0.316 0.000 1.284 11 N HN -0.164 nan 8.380 nan 0.000 0.518 12 P HA -0.043 nan 4.420 nan 0.000 0.230 12 P C 0.598 177.901 177.300 0.005 0.000 1.158 12 P CA 0.565 63.689 63.100 0.041 0.000 0.769 12 P CB 0.525 32.333 31.700 0.180 0.000 0.807 13 K N -0.055 120.267 120.400 -0.130 0.000 2.439 13 K HA 0.115 4.453 4.320 0.030 0.000 0.197 13 K C 1.514 177.988 176.600 -0.209 0.000 1.041 13 K CA 0.836 57.044 56.287 -0.133 0.000 0.970 13 K CB -0.925 31.468 32.500 -0.178 0.000 0.773 13 K HN 0.284 nan 8.250 nan 0.000 0.479 14 G N 0.183 108.751 108.800 -0.386 0.000 2.681 14 G HA2 -0.262 3.716 3.960 0.030 0.000 0.220 14 G HA3 -0.262 3.716 3.960 0.030 0.000 0.220 14 G C -0.966 173.410 174.900 -0.873 0.000 1.353 14 G CA -0.517 44.297 45.100 -0.478 0.000 0.872 14 G HN 0.118 nan 8.290 nan 0.000 0.557 15 Y N -0.900 119.352 120.300 -0.080 0.000 2.634 15 Y HA 0.626 5.194 4.550 0.029 0.000 0.340 15 Y C 0.483 176.392 175.900 0.015 0.000 1.058 15 Y CA -0.451 57.622 58.100 -0.044 0.000 1.081 15 Y CB 1.432 39.844 38.460 -0.079 0.000 1.295 15 Y HN 0.843 nan 8.280 nan 0.000 0.487 16 Q N 2.891 122.809 119.800 0.196 0.000 2.308 16 Q HA 0.000 4.358 4.340 0.030 0.000 0.313 16 Q C -0.408 175.662 176.000 0.116 0.000 1.075 16 Q CA -0.029 55.843 55.803 0.115 0.000 0.995 16 Q CB 0.352 29.148 28.738 0.098 0.000 1.107 16 Q HN 0.552 nan 8.270 nan 0.000 0.380 17 K N 2.938 123.381 120.400 0.071 0.000 2.412 17 K HA 0.358 4.696 4.320 0.030 0.000 0.281 17 K C -0.580 176.018 176.600 -0.003 0.000 1.027 17 K CA -0.256 56.067 56.287 0.060 0.000 0.989 17 K CB 0.502 33.021 32.500 0.031 0.000 0.935 17 K HN 0.451 nan 8.250 nan 0.000 0.475 18 V N -0.913 118.963 119.914 -0.063 0.000 3.181 18 V HA 0.450 4.588 4.120 0.030 0.000 0.308 18 V C -0.746 175.191 176.094 -0.262 0.000 1.214 18 V CA -1.006 61.167 62.300 -0.211 0.000 1.053 18 V CB 1.932 33.542 31.823 -0.356 0.000 1.069 18 V HN 0.789 nan 8.190 nan 0.000 0.441 19 T N 2.465 116.877 114.554 -0.237 0.000 2.762 19 T HA 0.552 4.920 4.350 0.030 0.000 0.303 19 T C -0.726 173.871 174.700 -0.173 0.000 0.977 19 T CA 0.250 62.271 62.100 -0.132 0.000 0.961 19 T CB -0.326 68.498 68.868 -0.072 0.000 0.944 19 T HN 0.543 nan 8.240 nan 0.000 0.481 20 Y N 2.090 122.425 120.300 0.058 0.000 2.336 20 Y HA 0.380 4.948 4.550 0.030 0.000 0.331 20 Y C 0.991 176.916 175.900 0.041 0.000 1.211 20 Y CA -0.492 57.639 58.100 0.051 0.000 1.346 20 Y CB 0.692 39.197 38.460 0.075 0.000 1.271 20 Y HN 0.541 nan 8.280 nan 0.000 0.538 21 E N 3.060 123.353 120.200 0.155 0.000 2.292 21 E HA 0.568 4.936 4.350 0.030 0.000 0.272 21 E C -1.831 174.796 176.600 0.046 0.000 0.881 21 E CA -0.566 55.882 56.400 0.079 0.000 0.754 21 E CB 1.344 31.062 29.700 0.030 0.000 1.201 21 E HN 0.639 nan 8.360 nan 0.000 0.425 22 I N 3.588 124.180 120.570 0.036 0.000 2.447 22 I HA 0.182 4.370 4.170 0.030 0.000 0.287 22 I C -0.707 175.423 176.117 0.022 0.000 1.023 22 I CA -0.608 60.706 61.300 0.024 0.000 1.083 22 I CB 1.774 39.787 38.000 0.021 0.000 1.245 22 I HN 0.709 nan 8.210 nan 0.000 0.434 23 D N 5.376 125.788 120.400 0.020 0.000 2.697 23 D HA -0.191 4.467 4.640 0.030 0.000 0.238 23 D C 1.130 177.441 176.300 0.019 0.000 1.152 23 D CA 1.615 55.628 54.000 0.021 0.000 0.666 23 D CB -0.678 40.138 40.800 0.027 0.000 1.037 23 D HN 1.105 nan 8.370 nan 0.000 0.423 24 G N -0.070 108.740 108.800 0.017 0.000 2.257 24 G HA2 -0.389 3.589 3.960 0.030 0.000 0.267 24 G HA3 -0.389 3.589 3.960 0.030 0.000 0.267 24 G C 0.233 175.147 174.900 0.024 0.000 0.984 24 G CA 0.643 45.753 45.100 0.017 0.000 0.626 24 G HN 0.689 nan 8.290 nan 0.000 0.540 25 E N 0.834 121.051 120.200 0.028 0.000 2.283 25 E HA 0.558 4.926 4.350 0.030 0.000 0.278 25 E C 0.103 176.740 176.600 0.062 0.000 1.027 25 E CA -0.483 55.941 56.400 0.039 0.000 0.843 25 E CB 0.428 30.146 29.700 0.031 0.000 1.062 25 E HN 0.373 nan 8.360 nan 0.000 0.401 26 K N 3.035 123.484 120.400 0.082 0.000 2.259 26 K HA 0.490 4.828 4.320 0.030 0.000 0.249 26 K C -1.268 175.456 176.600 0.207 0.000 0.942 26 K CA -0.775 55.580 56.287 0.113 0.000 0.816 26 K CB 1.691 34.227 32.500 0.059 0.000 1.155 26 K HN 0.354 nan 8.250 nan 0.000 0.428 27 F N 1.423 121.410 119.950 0.061 0.000 2.630 27 F HA 0.162 4.707 4.527 0.030 0.000 0.325 27 F C -0.855 175.024 175.800 0.131 0.000 1.184 27 F CA -0.572 57.469 58.000 0.069 0.000 1.011 27 F CB 1.655 40.682 39.000 0.044 0.000 1.268 27 F HN 0.506 nan 8.300 nan 0.000 0.480 28 E N 4.141 124.145 120.200 -0.328 0.000 2.289 28 E HA 0.503 4.871 4.350 0.030 0.000 0.278 28 E C -1.146 175.347 176.600 -0.178 0.000 1.032 28 E CA -0.000 56.292 56.400 -0.180 0.000 0.854 28 E CB 1.174 30.756 29.700 -0.195 0.000 1.046 28 E HN 0.588 nan 8.360 nan 0.000 0.409 29 S N 2.367 118.173 115.700 0.175 0.000 2.565 29 S HA 0.147 4.635 4.470 0.030 0.000 0.269 29 S C -0.060 174.727 174.600 0.310 0.000 1.153 29 S CA -0.764 57.594 58.200 0.263 0.000 0.835 29 S CB 0.849 64.311 63.200 0.436 0.000 1.122 29 S HN 0.732 nan 8.310 nan 0.000 0.462 30 N N 1.651 120.490 118.700 0.232 0.000 2.398 30 N HA 0.071 4.829 4.740 0.030 0.000 0.188 30 N C -0.091 175.592 175.510 0.289 0.000 1.122 30 N CA 0.179 53.362 53.050 0.222 0.000 0.866 30 N CB 0.525 39.084 38.487 0.120 0.000 0.970 30 N HN 0.298 nan 8.380 nan 0.000 0.462 31 V N 0.952 121.048 119.914 0.303 0.000 2.817 31 V HA 0.191 4.328 4.120 0.030 0.000 0.303 31 V C 1.067 177.237 176.094 0.128 0.000 1.151 31 V CA -0.277 62.189 62.300 0.276 0.000 0.929 31 V CB 1.689 33.618 31.823 0.178 0.000 1.030 31 V HN 0.297 nan 8.190 nan 0.000 0.427 32 S N 4.812 120.588 115.700 0.126 0.000 2.370 32 S HA -0.170 4.318 4.470 0.030 0.000 0.226 32 S C 1.813 176.156 174.600 -0.429 0.000 1.033 32 S CA 2.056 59.850 58.200 -0.677 0.000 1.011 32 S CB -0.390 62.463 63.200 -0.579 0.000 0.852 32 S HN 1.165 nan 8.310 nan 0.000 0.457 33 V N 1.621 121.435 119.914 -0.167 0.000 2.469 33 V HA -0.055 4.082 4.120 0.030 0.000 0.251 33 V C 2.228 178.199 176.094 -0.205 0.000 1.064 33 V CA 1.682 63.881 62.300 -0.169 0.000 1.066 33 V CB -0.590 31.184 31.823 -0.081 0.000 0.667 33 V HN 0.612 nan 8.190 nan 0.000 0.461 34 L N -0.330 120.810 121.223 -0.138 0.000 2.156 34 L HA -0.027 4.331 4.340 0.030 0.000 0.208 34 L C 2.723 179.400 176.870 -0.322 0.000 1.095 34 L CA 1.323 56.081 54.840 -0.138 0.000 0.770 34 L CB -0.746 41.349 42.059 0.060 0.000 0.914 34 L HN 0.438 nan 8.230 nan 0.000 0.439 35 A N 0.059 122.737 122.820 -0.237 0.000 1.898 35 A HA -0.199 4.139 4.320 0.030 0.000 0.216 35 A C 2.268 179.612 177.584 -0.401 0.000 1.181 35 A CA 1.255 53.135 52.037 -0.262 0.000 0.620 35 A CB -0.655 18.297 19.000 -0.078 0.000 0.819 35 A HN 0.355 nan 8.150 nan 0.000 0.442 36 L N -0.643 120.332 121.223 -0.414 0.000 2.012 36 L HA -0.220 4.138 4.340 0.030 0.000 0.210 36 L C 2.784 179.354 176.870 -0.501 0.000 1.073 36 L CA 2.017 56.566 54.840 -0.485 0.000 0.748 36 L CB -0.302 41.447 42.059 -0.518 0.000 0.891 36 L HN 0.520 nan 8.230 nan 0.000 0.431 37 R N -0.180 120.062 120.500 -0.431 0.000 2.091 37 R HA -0.268 4.090 4.340 0.030 0.000 0.238 37 R C 1.948 178.008 176.300 -0.400 0.000 1.136 37 R CA 2.401 58.274 56.100 -0.378 0.000 0.959 37 R CB -0.363 29.755 30.300 -0.303 0.000 0.856 37 R HN 0.503 nan 8.270 nan 0.000 0.437 38 D N -0.248 119.826 120.400 -0.542 0.000 2.084 38 D HA -0.125 4.532 4.640 0.030 0.000 0.196 38 D C 2.058 178.136 176.300 -0.370 0.000 0.985 38 D CA 1.246 54.906 54.000 -0.565 0.000 0.826 38 D CB 0.025 40.129 40.800 -1.160 0.000 0.978 38 D HN 0.254 nan 8.370 nan 0.000 0.456 39 L N -0.143 120.866 121.223 -0.357 0.000 2.156 39 L HA -0.020 4.338 4.340 0.030 0.000 0.208 39 L C 1.905 178.643 176.870 -0.221 0.000 1.095 39 L CA 0.591 55.299 54.840 -0.220 0.000 0.770 39 L CB -0.114 41.843 42.059 -0.169 0.000 0.914 39 L HN 0.210 nan 8.230 nan 0.000 0.439 40 L N -0.805 120.221 121.223 -0.328 0.000 2.640 40 L HA 0.109 4.467 4.340 0.030 0.000 0.230 40 L C 0.190 176.910 176.870 -0.250 0.000 1.123 40 L CA -0.215 54.421 54.840 -0.340 0.000 0.900 40 L CB 0.149 41.803 42.059 -0.676 0.000 1.146 40 L HN 0.115 nan 8.230 nan 0.000 0.484 41 K N 0.554 120.820 120.400 -0.223 0.000 3.257 41 K HA -0.137 4.201 4.320 0.030 0.000 0.270 41 K C -0.493 176.031 176.600 -0.127 0.000 0.984 41 K CA 0.250 56.446 56.287 -0.152 0.000 0.739 41 K CB -2.259 30.189 32.500 -0.087 0.000 1.351 41 K HN 0.075 nan 8.250 nan 0.000 0.463 42 V N 1.397 121.202 119.914 -0.182 0.000 2.498 42 V HA 0.036 4.174 4.120 0.030 0.000 0.279 42 V C 1.799 177.843 176.094 -0.083 0.000 1.048 42 V CA -0.347 61.885 62.300 -0.112 0.000 0.967 42 V CB 1.411 33.122 31.823 -0.187 0.000 0.988 42 V HN 0.258 nan 8.190 nan 0.000 0.473 43 D N 2.310 122.690 120.400 -0.033 0.000 2.084 43 D HA -0.038 4.620 4.640 0.030 0.000 0.194 43 D C 0.692 176.949 176.300 -0.072 0.000 0.990 43 D CA 1.460 55.435 54.000 -0.041 0.000 0.826 43 D CB 0.235 41.028 40.800 -0.011 0.000 0.971 43 D HN 0.372 nan 8.370 nan 0.000 0.453 44 K N 0.181 120.527 120.400 -0.089 0.000 2.318 44 K HA 0.484 4.822 4.320 0.030 0.000 0.249 44 K C -0.584 175.901 176.600 -0.192 0.000 0.942 44 K CA -0.400 55.806 56.287 -0.136 0.000 0.808 44 K CB 2.397 34.809 32.500 -0.147 0.000 1.189 44 K HN -0.139 nan 8.250 nan 0.000 0.428 45 T N 0.734 115.157 114.554 -0.218 0.000 2.841 45 T HA 0.486 4.854 4.350 0.030 0.000 0.283 45 T C -0.783 173.724 174.700 -0.321 0.000 1.000 45 T CA -0.614 61.335 62.100 -0.253 0.000 0.977 45 T CB 1.583 70.331 68.868 -0.201 0.000 0.979 45 T HN 0.156 nan 8.240 nan 0.000 0.446 46 V N 3.438 123.122 119.914 -0.384 0.000 2.525 46 V HA 0.425 4.563 4.120 0.030 0.000 0.299 46 V C -0.318 175.627 176.094 -0.249 0.000 1.034 46 V CA -0.820 61.258 62.300 -0.369 0.000 0.863 46 V CB 1.901 33.399 31.823 -0.542 0.000 0.999 46 V HN 0.718 nan 8.190 nan 0.000 0.423 47 V N 6.417 126.128 119.914 -0.339 0.000 2.407 47 V HA 0.466 4.604 4.120 0.030 0.000 0.278 47 V C -0.019 176.040 176.094 -0.057 0.000 1.037 47 V CA -0.294 61.864 62.300 -0.236 0.000 0.900 47 V CB 1.635 33.168 31.823 -0.483 0.000 0.983 47 V HN 0.680 nan 8.190 nan 0.000 0.459 48 I N 6.605 127.220 120.570 0.075 0.000 2.312 48 I HA 0.416 4.604 4.170 0.030 0.000 0.290 48 I C -0.360 175.855 176.117 0.164 0.000 1.008 48 I CA -0.059 61.325 61.300 0.140 0.000 1.226 48 I CB 1.009 39.110 38.000 0.169 0.000 1.371 48 I HN 0.365 nan 8.210 nan 0.000 0.468 49 L N 5.123 126.447 121.223 0.168 0.000 2.330 49 L HA 0.689 5.047 4.340 0.030 0.000 0.271 49 L C 0.644 177.580 176.870 0.109 0.000 1.013 49 L CA -0.774 54.148 54.840 0.135 0.000 0.816 49 L CB 1.800 43.945 42.059 0.143 0.000 1.287 49 L HN 0.577 nan 8.230 nan 0.000 0.435 50 G N 0.207 109.030 108.800 0.038 0.000 2.420 50 G HA2 0.317 4.295 3.960 0.030 0.000 0.284 50 G HA3 0.317 4.295 3.960 0.030 0.000 0.284 50 G C 0.571 175.402 174.900 -0.115 0.000 1.177 50 G CA -0.416 44.679 45.100 -0.009 0.000 0.841 50 G HN 0.617 nan 8.290 nan 0.000 0.527 51 I N 1.939 122.427 120.570 -0.137 0.000 2.423 51 I HA -0.206 3.982 4.170 0.030 0.000 0.254 51 I C 2.840 178.642 176.117 -0.525 0.000 1.151 51 I CA 1.975 63.127 61.300 -0.247 0.000 1.421 51 I CB -0.047 37.869 38.000 -0.140 0.000 1.079 51 I HN 0.532 nan 8.210 nan 0.000 0.431 52 S N -0.186 115.065 115.700 -0.748 0.000 2.442 52 S HA -0.139 4.349 4.470 0.030 0.000 0.236 52 S C 1.976 176.247 174.600 -0.548 0.000 1.007 52 S CA 1.037 58.475 58.200 -1.271 0.000 0.965 52 S CB -1.566 61.276 63.200 -0.597 0.000 0.773 52 S HN 0.467 nan 8.310 nan 0.000 0.504 53 V N -0.752 118.991 119.914 -0.285 0.000 3.444 53 V HA 0.324 4.462 4.120 0.030 0.000 0.271 53 V C 2.393 178.454 176.094 -0.056 0.000 1.188 53 V CA 0.702 62.921 62.300 -0.135 0.000 1.168 53 V CB -1.755 30.012 31.823 -0.094 0.000 0.810 53 V HN 0.512 nan 8.190 nan 0.000 0.500 54 A N 2.376 125.186 122.820 -0.018 0.000 1.927 54 A HA -0.328 4.010 4.320 0.030 0.000 0.220 54 A C 1.849 179.511 177.584 0.129 0.000 1.185 54 A CA 2.524 54.636 52.037 0.124 0.000 0.639 54 A CB -1.044 18.160 19.000 0.341 0.000 0.820 54 A HN 0.821 nan 8.150 nan 0.000 0.451 55 D N -0.194 120.323 120.400 0.195 0.000 2.178 55 D HA -0.102 4.556 4.640 0.030 0.000 0.201 55 D C 1.434 177.723 176.300 -0.018 0.000 0.980 55 D CA 1.150 55.234 54.000 0.140 0.000 0.842 55 D CB -0.686 40.242 40.800 0.214 0.000 0.948 55 D HN 0.223 nan 8.370 nan 0.000 0.472 56 V N -0.298 119.529 119.914 -0.146 0.000 2.439 56 V HA -0.288 3.850 4.120 0.030 0.000 0.253 56 V C 1.072 176.876 176.094 -0.484 0.000 1.074 56 V CA 1.543 63.599 62.300 -0.407 0.000 1.076 56 V CB -0.810 30.600 31.823 -0.689 0.000 0.664 56 V HN 0.326 nan 8.190 nan 0.000 0.461 57 Y N -0.807 119.478 120.300 -0.025 0.000 2.612 57 Y HA 0.336 4.904 4.550 0.029 0.000 0.250 57 Y C 1.004 176.871 175.900 -0.054 0.000 1.175 57 Y CA -1.022 57.051 58.100 -0.044 0.000 1.205 57 Y CB -0.979 37.444 38.460 -0.062 0.000 1.201 57 Y HN 0.388 nan 8.280 nan 0.000 0.532 58 N N -1.803 116.927 118.700 0.051 0.000 2.725 58 N HA -0.212 4.546 4.740 0.030 0.000 0.249 58 N C -0.625 174.840 175.510 -0.075 0.000 1.103 58 N CA 0.368 53.410 53.050 -0.012 0.000 0.707 58 N CB -1.729 36.754 38.487 -0.006 0.000 1.043 58 N HN 0.171 nan 8.380 nan 0.000 0.553 59 c N 1.250 119.804 118.600 -0.077 0.000 2.662 59 c HA 0.129 4.717 4.570 0.030 0.000 0.420 59 c C 1.414 175.257 174.090 -0.412 0.000 1.314 59 c CA -0.294 55.944 56.329 -0.153 0.000 1.963 59 c CB 0.047 42.513 42.510 -0.073 0.000 2.686 59 c HN 0.282 nan 8.230 nan 0.000 0.609 60 K N 1.171 121.377 120.400 -0.323 0.000 2.138 60 K HA 0.206 4.544 4.320 0.030 0.000 0.251 60 K C -0.682 175.696 176.600 -0.370 0.000 1.015 60 K CA -0.121 55.931 56.287 -0.392 0.000 0.917 60 K CB 0.401 32.804 32.500 -0.162 0.000 1.021 60 K HN 0.605 nan 8.250 nan 0.000 0.485 61 Y N 0.315 120.638 120.300 0.038 0.000 2.751 61 Y HA 0.233 4.801 4.550 0.030 0.000 0.289 61 Y C 1.151 177.078 175.900 0.045 0.000 1.110 61 Y CA -0.655 57.474 58.100 0.048 0.000 1.251 61 Y CB -0.311 38.170 38.460 0.036 0.000 1.178 61 Y HN 0.727 nan 8.280 nan 0.000 0.540 62 A N 0.200 123.096 122.820 0.126 0.000 1.883 62 A HA -0.072 4.266 4.320 0.030 0.000 0.217 62 A C 0.604 178.258 177.584 0.117 0.000 1.186 62 A CA 2.227 54.323 52.037 0.098 0.000 0.624 62 A CB -0.299 18.734 19.000 0.056 0.000 0.822 62 A HN 0.487 nan 8.150 nan 0.000 0.444 63 D N -6.538 113.939 120.400 0.129 0.000 2.665 63 D HA 0.252 4.910 4.640 0.030 0.000 0.287 63 D C 0.192 176.606 176.300 0.190 0.000 1.266 63 D CA -0.618 53.480 54.000 0.162 0.000 0.830 63 D CB -0.109 40.777 40.800 0.143 0.000 1.356 63 D HN -0.055 nan 8.370 nan 0.000 0.437 64 Y N 0.144 120.507 120.300 0.105 0.000 2.181 64 Y HA -0.132 4.439 4.550 0.034 0.000 0.288 64 Y C 2.382 178.329 175.900 0.078 0.000 1.146 64 Y CA 1.899 60.057 58.100 0.097 0.000 1.164 64 Y CB 0.132 38.640 38.460 0.080 0.000 0.982 64 Y HN 0.341 nan 8.280 nan 0.000 0.515 65 R N 0.522 121.163 120.500 0.235 0.000 2.070 65 R HA -0.160 4.198 4.340 0.030 0.000 0.233 65 R C 2.378 178.704 176.300 0.043 0.000 1.137 65 R CA 2.045 58.236 56.100 0.151 0.000 0.945 65 R CB -0.965 29.424 30.300 0.147 0.000 0.845 65 R HN 0.533 nan 8.270 nan 0.000 0.430 66 S N -0.328 115.396 115.700 0.040 0.000 2.383 66 S HA -0.159 4.328 4.470 0.030 0.000 0.227 66 S C 2.540 177.117 174.600 -0.038 0.000 1.026 66 S CA 1.175 59.377 58.200 0.003 0.000 0.981 66 S CB -1.141 62.068 63.200 0.015 0.000 0.818 66 S HN 0.516 nan 8.310 nan 0.000 0.472 67 C N 2.358 121.629 119.300 -0.048 0.000 2.453 67 C HA 0.041 4.518 4.460 0.030 0.000 0.277 67 C C 2.849 177.754 174.990 -0.140 0.000 1.262 67 C CA 1.405 60.380 59.018 -0.073 0.000 1.718 67 C CB -1.236 26.499 27.740 -0.007 0.000 2.031 67 C HN 0.783 nan 8.230 nan 0.000 0.480 68 K N 0.483 120.742 120.400 -0.235 0.000 2.057 68 K HA -0.232 4.106 4.320 0.030 0.000 0.207 68 K C 1.986 178.512 176.600 -0.124 0.000 1.049 68 K CA 2.277 58.432 56.287 -0.221 0.000 0.931 68 K CB -0.408 31.957 32.500 -0.225 0.000 0.714 68 K HN 0.560 nan 8.250 nan 0.000 0.440 69 E N 0.687 120.834 120.200 -0.088 0.000 2.106 69 E HA -0.175 4.193 4.350 0.030 0.000 0.192 69 E C 1.966 178.492 176.600 -0.123 0.000 0.984 69 E CA 1.334 57.683 56.400 -0.086 0.000 0.806 69 E CB -0.532 29.139 29.700 -0.050 0.000 0.750 69 E HN 0.444 nan 8.360 nan 0.000 0.458 70 c N -0.120 118.414 118.600 -0.111 0.000 2.413 70 c HA -0.091 4.497 4.570 0.030 0.000 0.276 70 c C 2.518 176.506 174.090 -0.170 0.000 1.236 70 c CA 0.949 57.202 56.329 -0.126 0.000 1.735 70 c CB -1.217 41.240 42.510 -0.088 0.000 2.031 70 c HN 0.587 nan 8.230 nan 0.000 0.474 71 I N 0.680 121.178 120.570 -0.120 0.000 2.151 71 I HA -0.230 3.958 4.170 0.030 0.000 0.243 71 I C 2.435 178.395 176.117 -0.262 0.000 1.080 71 I CA 2.070 63.314 61.300 -0.094 0.000 1.339 71 I CB -0.398 37.574 38.000 -0.047 0.000 1.039 71 I HN 0.375 nan 8.210 nan 0.000 0.409 72 I N -0.075 120.312 120.570 -0.305 0.000 2.179 72 I HA -0.285 3.903 4.170 0.030 0.000 0.242 72 I C 2.656 178.467 176.117 -0.510 0.000 1.088 72 I CA 1.141 62.124 61.300 -0.529 0.000 1.357 72 I CB -0.454 37.317 38.000 -0.381 0.000 1.051 72 I HN 0.297 nan 8.210 nan 0.000 0.409 73 Q N 0.628 120.220 119.800 -0.346 0.000 2.084 73 Q HA -0.202 4.155 4.340 0.030 0.000 0.202 73 Q C 1.883 177.665 176.000 -0.364 0.000 0.978 73 Q CA 1.754 57.381 55.803 -0.293 0.000 0.844 73 Q CB -0.701 27.912 28.738 -0.208 0.000 0.898 73 Q HN 0.587 nan 8.270 nan 0.000 0.426 74 N N -0.161 118.222 118.700 -0.528 0.000 2.300 74 N HA -0.039 4.719 4.740 0.030 0.000 0.179 74 N C 1.760 176.807 175.510 -0.771 0.000 1.016 74 N CA 0.983 53.539 53.050 -0.823 0.000 0.876 74 N CB 0.043 37.604 38.487 -1.542 0.000 0.979 74 N HN 0.017 nan 8.380 nan 0.000 0.432 75 S N 0.551 115.905 115.700 -0.575 0.000 2.387 75 S HA -0.029 4.459 4.470 0.030 0.000 0.226 75 S C 1.585 176.119 174.600 -0.110 0.000 1.026 75 S CA 0.817 58.893 58.200 -0.207 0.000 0.972 75 S CB -0.047 63.082 63.200 -0.117 0.000 0.814 75 S HN 0.277 nan 8.310 nan 0.000 0.477 76 K N 1.503 121.774 120.400 -0.215 0.000 2.059 76 K HA -0.152 4.186 4.320 0.030 0.000 0.212 76 K C 1.973 178.571 176.600 -0.004 0.000 1.050 76 K CA 1.406 57.663 56.287 -0.050 0.000 0.927 76 K CB -0.230 32.207 32.500 -0.105 0.000 0.714 76 K HN 0.180 nan 8.250 nan 0.000 0.447 77 N N 0.927 119.593 118.700 -0.056 0.000 2.216 77 N HA -0.119 4.638 4.740 0.030 0.000 0.183 77 N C 1.195 176.708 175.510 0.005 0.000 1.017 77 N CA 1.180 54.213 53.050 -0.027 0.000 0.861 77 N CB -0.043 38.412 38.487 -0.053 0.000 0.986 77 N HN 0.150 nan 8.380 nan 0.000 0.428 78 D N 0.317 120.726 120.400 0.016 0.000 2.123 78 D HA -0.014 4.644 4.640 0.030 0.000 0.200 78 D C 1.917 178.248 176.300 0.052 0.000 0.976 78 D CA 0.548 54.577 54.000 0.047 0.000 0.831 78 D CB 0.021 40.881 40.800 0.100 0.000 0.974 78 D HN 0.279 nan 8.370 nan 0.000 0.469 79 L N -0.634 120.636 121.223 0.079 0.000 2.375 79 L HA 0.172 4.530 4.340 0.030 0.000 0.215 79 L C 1.388 178.310 176.870 0.087 0.000 1.108 79 L CA 0.477 55.375 54.840 0.096 0.000 0.830 79 L CB -0.045 42.106 42.059 0.154 0.000 0.959 79 L HN 0.104 nan 8.230 nan 0.000 0.457 80 G N 1.427 110.273 108.800 0.076 0.000 2.176 80 G HA2 -0.283 3.695 3.960 0.030 0.000 0.252 80 G HA3 -0.283 3.695 3.960 0.030 0.000 0.252 80 G C -0.016 174.922 174.900 0.064 0.000 1.024 80 G CA 0.040 45.178 45.100 0.063 0.000 0.755 80 G HN 0.320 nan 8.290 nan 0.000 0.507 81 I N 0.934 121.560 120.570 0.095 0.000 2.468 81 I HA 0.305 4.493 4.170 0.030 0.000 0.285 81 I C 1.344 177.562 176.117 0.168 0.000 1.039 81 I CA -0.149 61.197 61.300 0.076 0.000 1.074 81 I CB 1.849 39.850 38.000 0.002 0.000 1.228 81 I HN 0.163 nan 8.210 nan 0.000 0.436 82 S N 4.115 119.878 115.700 0.105 0.000 2.446 82 S HA 0.102 4.590 4.470 0.030 0.000 0.225 82 S C 0.352 175.069 174.600 0.195 0.000 1.016 82 S CA 0.360 58.636 58.200 0.127 0.000 0.943 82 S CB -0.090 63.140 63.200 0.050 0.000 0.786 82 S HN 0.784 nan 8.310 nan 0.000 0.508 83 E N -0.822 119.445 120.200 0.112 0.000 2.389 83 E HA 0.547 4.915 4.350 0.030 0.000 0.281 83 E C -1.677 174.856 176.600 -0.111 0.000 1.072 83 E CA -0.936 55.502 56.400 0.063 0.000 0.845 83 E CB 0.661 30.387 29.700 0.042 0.000 1.239 83 E HN -0.017 nan 8.360 nan 0.000 0.434 84 S N 0.533 116.129 115.700 -0.173 0.000 2.638 84 S HA 0.529 5.017 4.470 0.030 0.000 0.298 84 S C -1.300 173.171 174.600 -0.215 0.000 1.111 84 S CA -0.542 57.611 58.200 -0.079 0.000 1.027 84 S CB 0.475 63.632 63.200 -0.071 0.000 1.064 84 S HN 0.393 nan 8.310 nan 0.000 0.525 85 Y N 0.425 120.722 120.300 -0.004 0.000 2.377 85 Y HA 0.522 5.090 4.550 0.029 0.000 0.339 85 Y C -0.235 175.693 175.900 0.046 0.000 1.011 85 Y CA -0.802 57.309 58.100 0.019 0.000 1.093 85 Y CB 1.343 39.809 38.460 0.011 0.000 1.201 85 Y HN 0.259 nan 8.280 nan 0.000 0.455 86 V N 4.775 124.792 119.914 0.172 0.000 2.357 86 V HA 0.330 4.468 4.120 0.030 0.000 0.284 86 V C -0.708 175.497 176.094 0.185 0.000 1.018 86 V CA -0.835 61.571 62.300 0.176 0.000 0.841 86 V CB 1.299 33.214 31.823 0.154 0.000 0.991 86 V HN 0.502 nan 8.190 nan 0.000 0.437 87 V N 5.045 125.064 119.914 0.173 0.000 2.311 87 V HA 0.738 4.876 4.120 0.030 0.000 0.275 87 V C 0.509 176.567 176.094 -0.060 0.000 1.022 87 V CA -0.348 61.994 62.300 0.071 0.000 0.830 87 V CB 1.295 33.118 31.823 0.001 0.000 1.012 87 V HN 0.933 nan 8.190 nan 0.000 0.452 88 A N 7.552 130.311 122.820 -0.102 0.000 2.306 88 A HA 0.943 5.280 4.320 0.030 0.000 0.330 88 A C -2.773 174.752 177.584 -0.098 0.000 1.146 88 A CA -2.081 49.723 52.037 -0.388 0.000 0.827 88 A CB 1.096 19.987 19.000 -0.182 0.000 1.178 88 A HN 0.592 nan 8.150 nan 0.000 0.490 89 P HA 0.183 nan 4.420 nan 0.000 0.271 89 P C -0.992 176.495 177.300 0.312 0.000 1.226 89 P CA 0.072 63.257 63.100 0.140 0.000 0.765 89 P CB 0.475 32.248 31.700 0.122 0.000 0.835 90 N N 1.503 120.359 118.700 0.260 0.000 2.525 90 N HA 0.357 5.115 4.740 0.030 0.000 0.270 90 N C -1.730 173.940 175.510 0.266 0.000 1.321 90 N CA -0.905 52.310 53.050 0.275 0.000 0.797 90 N CB 1.114 39.640 38.487 0.065 0.000 1.529 90 N HN -0.030 nan 8.380 nan 0.000 0.491 91 V N 1.334 121.446 119.914 0.330 0.000 2.370 91 V HA 0.546 4.684 4.120 0.030 0.000 0.283 91 V C -1.426 174.870 176.094 0.337 0.000 1.023 91 V CA -0.395 62.098 62.300 0.322 0.000 0.857 91 V CB -0.062 31.953 31.823 0.320 0.000 0.985 91 V HN 0.769 nan 8.190 nan 0.000 0.443 92 Y N 3.606 123.996 120.300 0.151 0.000 2.357 92 Y HA 0.390 4.957 4.550 0.029 0.000 0.319 92 Y C 0.183 176.184 175.900 0.169 0.000 1.225 92 Y CA -0.658 57.500 58.100 0.095 0.000 1.095 92 Y CB 1.188 39.644 38.460 -0.006 0.000 1.302 92 Y HN 0.810 nan 8.280 nan 0.000 0.429 93 Q N 2.406 122.019 119.800 -0.312 0.000 2.015 93 Q HA -0.379 3.979 4.340 0.030 0.000 0.393 93 Q C 0.677 176.660 176.000 -0.028 0.000 0.701 93 Q CA 2.289 57.954 55.803 -0.231 0.000 0.921 93 Q CB -0.724 27.834 28.738 -0.299 0.000 2.909 93 Q HN 0.817 nan 8.270 nan 0.000 0.814 94 K N 0.168 120.580 120.400 0.021 0.000 2.439 94 K HA 0.055 4.393 4.320 0.030 0.000 0.197 94 K C 0.036 176.513 176.600 -0.205 0.000 1.041 94 K CA 0.344 56.569 56.287 -0.103 0.000 0.970 94 K CB -0.022 32.361 32.500 -0.196 0.000 0.773 94 K HN 0.101 nan 8.250 nan 0.000 0.479 95 F N 2.184 122.122 119.950 -0.020 0.000 2.424 95 F HA 0.146 4.690 4.527 0.029 0.000 0.356 95 F C 0.632 176.455 175.800 0.038 0.000 1.110 95 F CA -0.461 57.543 58.000 0.007 0.000 1.161 95 F CB 0.668 39.703 39.000 0.059 0.000 1.115 95 F HN -0.343 nan 8.300 nan 0.000 0.507 96 K N 2.296 122.773 120.400 0.129 0.000 2.267 96 K HA 0.899 5.237 4.320 0.030 0.000 0.246 96 K C 0.270 176.935 176.600 0.107 0.000 0.954 96 K CA -0.734 55.607 56.287 0.091 0.000 0.824 96 K CB 1.910 34.422 32.500 0.020 0.000 1.167 96 K HN 0.803 nan 8.250 nan 0.000 0.431 97 G N 0.843 109.687 108.800 0.073 0.000 2.455 97 G HA2 0.115 4.093 3.960 0.030 0.000 0.223 97 G HA3 0.115 4.093 3.960 0.030 0.000 0.223 97 G C -1.654 173.214 174.900 -0.053 0.000 1.226 97 G CA -0.794 44.324 45.100 0.030 0.000 0.948 97 G HN 0.280 nan 8.290 nan 0.000 0.478 98 K N 1.339 121.621 120.400 -0.196 0.000 2.358 98 K HA 0.436 4.774 4.320 0.030 0.000 0.260 98 K C -2.014 174.468 176.600 -0.197 0.000 0.956 98 K CA -1.748 54.360 56.287 -0.298 0.000 0.834 98 K CB 3.088 35.220 32.500 -0.613 0.000 1.102 98 K HN 0.038 nan 8.250 nan 0.000 0.431 99 P HA -0.247 nan 4.420 nan 0.000 0.217 99 P C 0.713 177.945 177.300 -0.114 0.000 1.148 99 P CA 1.273 64.135 63.100 -0.398 0.000 0.828 99 P CB 0.155 31.322 31.700 -0.888 0.000 0.783 100 D N -1.366 119.023 120.400 -0.017 0.000 2.263 100 D HA -0.220 4.438 4.640 0.030 0.000 0.208 100 D C 1.480 178.071 176.300 0.484 0.000 0.971 100 D CA 1.112 55.231 54.000 0.197 0.000 0.867 100 D CB -1.232 39.640 40.800 0.120 0.000 0.929 100 D HN 0.383 nan 8.370 nan 0.000 0.492 101 H N -1.149 118.095 119.070 0.291 0.000 2.456 101 H HA -0.138 4.435 4.556 0.029 0.000 0.296 101 H C 1.765 177.396 175.328 0.505 0.000 1.079 101 H CA 1.025 57.318 56.048 0.407 0.000 1.322 101 H CB -0.099 29.866 29.762 0.338 0.000 1.388 101 H HN 0.199 nan 8.280 nan 0.000 0.538 102 Y N 0.885 121.459 120.300 0.457 0.000 2.145 102 Y HA -0.309 4.258 4.550 0.029 0.000 0.286 102 Y C 2.351 178.522 175.900 0.453 0.000 1.145 102 Y CA 1.466 59.814 58.100 0.413 0.000 1.148 102 Y CB -0.539 38.211 38.460 0.484 0.000 0.981 102 Y HN 0.106 nan 8.280 nan 0.000 0.507 103 F N 0.670 120.897 119.950 0.461 0.000 2.069 103 F HA -0.277 4.267 4.527 0.028 0.000 0.298 103 F C 2.284 178.291 175.800 0.344 0.000 1.113 103 F CA 2.594 60.799 58.000 0.342 0.000 1.214 103 F CB -0.817 38.370 39.000 0.312 0.000 0.978 103 F HN -0.007 nan 8.300 nan 0.000 0.474 104 T N -0.524 114.443 114.554 0.689 0.000 2.720 104 T HA -0.292 4.076 4.350 0.030 0.000 0.268 104 T C 1.578 176.639 174.700 0.601 0.000 1.037 104 T CA 1.899 64.369 62.100 0.617 0.000 1.144 104 T CB -0.868 68.318 68.868 0.530 0.000 0.864 104 T HN 0.487 nan 8.240 nan 0.000 0.444 105 Y N 1.283 121.835 120.300 0.421 0.000 2.163 105 Y HA -0.103 4.464 4.550 0.028 0.000 0.288 105 Y C 2.133 178.092 175.900 0.098 0.000 1.136 105 Y CA 0.977 59.175 58.100 0.163 0.000 1.147 105 Y CB -0.210 38.106 38.460 -0.239 0.000 0.987 105 Y HN 0.063 nan 8.280 nan 0.000 0.509 106 I N -0.369 120.253 120.570 0.087 0.000 2.226 106 I HA -0.307 3.881 4.170 0.030 0.000 0.245 106 I C 2.255 178.288 176.117 -0.141 0.000 1.100 106 I CA 1.452 62.691 61.300 -0.101 0.000 1.374 106 I CB -1.778 36.059 38.000 -0.271 0.000 1.057 106 I HN 0.362 nan 8.210 nan 0.000 0.413 107 Y N 1.160 121.326 120.300 -0.223 0.000 2.097 107 Y HA -0.357 4.211 4.550 0.030 0.000 0.282 107 Y C 2.849 178.688 175.900 -0.101 0.000 1.152 107 Y CA 1.970 59.937 58.100 -0.222 0.000 1.136 107 Y CB -0.951 37.377 38.460 -0.221 0.000 0.975 107 Y HN 0.145 nan 8.280 nan 0.000 0.498 108 Y N 0.224 120.305 120.300 -0.365 0.000 2.163 108 Y HA -0.155 4.417 4.550 0.036 0.000 0.288 108 Y C 2.472 178.026 175.900 -0.576 0.000 1.136 108 Y CA 2.309 60.067 58.100 -0.571 0.000 1.147 108 Y CB -0.823 37.494 38.460 -0.238 0.000 0.987 108 Y HN 0.311 nan 8.280 nan 0.000 0.509 109 H N -1.197 117.619 119.070 -0.423 0.000 2.423 109 H HA -0.081 4.492 4.556 0.029 0.000 0.297 109 H C 2.540 177.675 175.328 -0.322 0.000 1.075 109 H CA 1.707 57.502 56.048 -0.421 0.000 1.342 109 H CB -0.255 29.259 29.762 -0.414 0.000 1.395 109 H HN 0.398 nan 8.280 nan 0.000 0.530 110 S N 0.319 115.891 115.700 -0.214 0.000 2.368 110 S HA -0.137 4.351 4.470 0.030 0.000 0.224 110 S C 2.157 176.579 174.600 -0.298 0.000 1.029 110 S CA 0.997 59.090 58.200 -0.178 0.000 0.988 110 S CB -0.559 62.360 63.200 -0.468 0.000 0.838 110 S HN 0.275 nan 8.310 nan 0.000 0.462 111 L N 2.010 122.919 121.223 -0.523 0.000 2.012 111 L HA -0.022 4.336 4.340 0.030 0.000 0.210 111 L C 2.617 179.214 176.870 -0.456 0.000 1.073 111 L CA 1.727 56.235 54.840 -0.554 0.000 0.748 111 L CB -0.741 40.836 42.059 -0.803 0.000 0.891 111 L HN 0.115 nan 8.230 nan 0.000 0.431 112 R N -0.055 120.132 120.500 -0.521 0.000 2.091 112 R HA -0.096 4.262 4.340 0.030 0.000 0.238 112 R C 2.310 178.467 176.300 -0.239 0.000 1.136 112 R CA 1.906 57.771 56.100 -0.392 0.000 0.959 112 R CB -1.085 28.922 30.300 -0.489 0.000 0.856 112 R HN 0.486 nan 8.270 nan 0.000 0.437 113 I N 0.672 121.124 120.570 -0.196 0.000 2.226 113 I HA -0.269 3.919 4.170 0.030 0.000 0.245 113 I C 2.237 178.257 176.117 -0.161 0.000 1.100 113 I CA 1.056 62.285 61.300 -0.118 0.000 1.374 113 I CB -0.320 37.666 38.000 -0.023 0.000 1.057 113 I HN 0.049 nan 8.210 nan 0.000 0.413 114 L N 0.338 121.408 121.223 -0.255 0.000 2.012 114 L HA -0.249 4.109 4.340 0.030 0.000 0.210 114 L C 2.541 179.087 176.870 -0.540 0.000 1.073 114 L CA 1.640 56.158 54.840 -0.536 0.000 0.748 114 L CB -0.749 40.734 42.059 -0.961 0.000 0.891 114 L HN 0.281 nan 8.230 nan 0.000 0.431 115 E N 0.117 120.121 120.200 -0.327 0.000 2.058 115 E HA -0.286 4.082 4.350 0.030 0.000 0.194 115 E C 2.205 178.832 176.600 0.045 0.000 0.997 115 E CA 1.374 57.787 56.400 0.021 0.000 0.801 115 E CB -0.102 29.637 29.700 0.064 0.000 0.746 115 E HN 0.346 nan 8.360 nan 0.000 0.450 116 K N 0.649 121.031 120.400 -0.029 0.000 2.148 116 K HA -0.145 4.193 4.320 0.030 0.000 0.204 116 K C 1.418 178.022 176.600 0.007 0.000 1.050 116 K CA 1.048 57.327 56.287 -0.013 0.000 0.942 116 K CB 0.286 32.757 32.500 -0.048 0.000 0.724 116 K HN -0.025 nan 8.250 nan 0.000 0.446 117 E N -0.417 119.780 120.200 -0.006 0.000 2.474 117 E HA 0.059 4.427 4.350 0.030 0.000 0.195 117 E C 0.333 177.000 176.600 0.111 0.000 1.039 117 E CA 0.551 56.961 56.400 0.016 0.000 0.881 117 E CB 0.771 30.448 29.700 -0.039 0.000 0.970 117 E HN 0.500 nan 8.360 nan 0.000 0.486 118 G N 2.658 111.572 108.800 0.191 0.000 2.359 118 G HA2 -0.234 3.744 3.960 0.030 0.000 0.298 118 G HA3 -0.234 3.744 3.960 0.030 0.000 0.298 118 G C 0.049 175.089 174.900 0.234 0.000 1.030 118 G CA -0.013 45.273 45.100 0.309 0.000 1.149 118 G HN 0.103 nan 8.290 nan 0.000 0.512 119 I N 0.988 121.704 120.570 0.244 0.000 2.385 119 I HA 0.284 4.472 4.170 0.030 0.000 0.294 119 I C 0.985 177.233 176.117 0.217 0.000 0.988 119 I CA -0.786 60.615 61.300 0.169 0.000 1.265 119 I CB 1.593 39.636 38.000 0.072 0.000 1.388 119 I HN 0.485 nan 8.210 nan 0.000 0.480 120 N N 3.603 122.369 118.700 0.111 0.000 2.159 120 N HA 0.050 4.807 4.740 0.030 0.000 0.217 120 N C -0.078 175.443 175.510 0.019 0.000 1.223 120 N CA -0.113 52.981 53.050 0.072 0.000 0.896 120 N CB 1.074 39.580 38.487 0.032 0.000 1.064 120 N HN 0.702 nan 8.380 nan 0.000 0.518 121 E N 0.359 120.554 120.200 -0.008 0.000 2.278 121 E HA 0.517 4.885 4.350 0.030 0.000 0.272 121 E C -1.907 174.572 176.600 -0.201 0.000 0.890 121 E CA -0.680 55.641 56.400 -0.132 0.000 0.770 121 E CB 2.280 31.908 29.700 -0.119 0.000 1.212 121 E HN -0.089 nan 8.360 nan 0.000 0.415 122 V N 4.985 124.701 119.914 -0.331 0.000 2.588 122 V HA 0.535 4.673 4.120 0.030 0.000 0.304 122 V C -1.034 174.795 176.094 -0.440 0.000 1.042 122 V CA -0.631 61.549 62.300 -0.200 0.000 0.877 122 V CB 1.200 33.028 31.823 0.008 0.000 0.996 122 V HN 0.587 nan 8.190 nan 0.000 0.425 123 F N 4.476 124.500 119.950 0.123 0.000 2.480 123 F HA 0.676 5.221 4.527 0.030 0.000 0.329 123 F C 0.105 176.008 175.800 0.173 0.000 1.091 123 F CA -0.763 57.308 58.000 0.119 0.000 0.972 123 F CB 1.714 40.694 39.000 -0.033 0.000 1.150 123 F HN 0.201 nan 8.300 nan 0.000 0.467 124 I N 2.388 123.165 120.570 0.346 0.000 2.411 124 I HA 0.219 4.407 4.170 0.030 0.000 0.284 124 I C -1.176 175.091 176.117 0.250 0.000 1.012 124 I CA -0.559 60.900 61.300 0.264 0.000 1.119 124 I CB 1.545 39.646 38.000 0.167 0.000 1.261 124 I HN 0.436 nan 8.210 nan 0.000 0.448 125 D N 4.718 125.232 120.400 0.190 0.000 2.427 125 D HA 0.186 4.844 4.640 0.030 0.000 0.226 125 D C 0.892 177.243 176.300 0.085 0.000 1.076 125 D CA -0.353 53.722 54.000 0.126 0.000 0.849 125 D CB 1.336 42.150 40.800 0.023 0.000 1.052 125 D HN 0.602 nan 8.370 nan 0.000 0.515 126 T N -0.260 114.341 114.554 0.078 0.000 3.122 126 T HA 0.026 4.394 4.350 0.030 0.000 0.250 126 T C 1.541 176.230 174.700 -0.019 0.000 1.067 126 T CA -0.043 62.090 62.100 0.056 0.000 0.966 126 T CB -0.093 68.821 68.868 0.077 0.000 1.002 126 T HN 0.222 nan 8.240 nan 0.000 0.542 127 T N 2.106 116.594 114.554 -0.111 0.000 2.620 127 T HA -0.209 4.159 4.350 0.030 0.000 0.267 127 T C 1.254 175.763 174.700 -0.318 0.000 1.044 127 T CA 1.777 63.712 62.100 -0.275 0.000 1.161 127 T CB -0.439 68.111 68.868 -0.530 0.000 0.862 127 T HN 0.589 nan 8.240 nan 0.000 0.438 128 H N 0.348 119.351 119.070 -0.112 0.000 2.517 128 H HA 0.409 4.983 4.556 0.030 0.000 0.282 128 H C 1.213 176.516 175.328 -0.042 0.000 1.023 128 H CA -0.326 55.606 56.048 -0.193 0.000 1.169 128 H CB -0.517 29.062 29.762 -0.304 0.000 1.454 128 H HN 0.323 nan 8.280 nan 0.000 0.556 129 G N 1.578 110.414 108.800 0.059 0.000 2.483 129 G HA2 0.435 4.413 3.960 0.030 0.000 0.248 129 G HA3 0.435 4.413 3.960 0.030 0.000 0.248 129 G C 0.348 175.244 174.900 -0.006 0.000 1.248 129 G CA -0.366 44.756 45.100 0.036 0.000 0.838 129 G HN 0.345 nan 8.290 nan 0.000 0.566 130 I N -0.443 120.081 120.570 -0.077 0.000 3.002 130 I HA 0.539 4.727 4.170 0.030 0.000 0.310 130 I C 0.727 176.737 176.117 -0.178 0.000 1.087 130 I CA -1.083 60.158 61.300 -0.098 0.000 1.017 130 I CB 2.062 39.997 38.000 -0.108 0.000 1.226 130 I HN 0.804 nan 8.210 nan 0.000 0.443 131 N N 1.092 119.731 118.700 -0.101 0.000 1.150 131 N HA -0.357 4.401 4.740 0.030 0.000 0.130 131 N C -0.467 174.996 175.510 -0.078 0.000 0.650 131 N CA 2.068 55.066 53.050 -0.086 0.000 0.910 131 N CB -1.486 36.936 38.487 -0.109 0.000 1.255 131 N HN 0.859 nan 8.380 nan 0.000 0.537 135 V N 1.863 121.895 119.914 0.197 0.000 2.295 135 V HA 0.055 4.193 4.120 0.030 0.000 0.246 135 V C 2.633 178.908 176.094 0.300 0.000 1.049 135 V CA 2.357 64.786 62.300 0.215 0.000 1.024 135 V CB -0.340 31.593 31.823 0.184 0.000 0.648 135 V HN 0.361 nan 8.190 nan 0.000 0.447 136 L N -0.183 121.280 121.223 0.401 0.000 2.156 136 L HA 0.007 4.365 4.340 0.030 0.000 0.208 136 L C 2.757 179.926 176.870 0.498 0.000 1.095 136 L CA 1.302 56.483 54.840 0.569 0.000 0.770 136 L CB -0.887 41.612 42.059 0.732 0.000 0.914 136 L HN 0.430 nan 8.230 nan 0.000 0.439 137 A N 0.054 123.149 122.820 0.459 0.000 1.898 137 A HA -0.203 4.134 4.320 0.030 0.000 0.216 137 A C 2.440 180.089 177.584 0.109 0.000 1.181 137 A CA 1.488 53.661 52.037 0.227 0.000 0.620 137 A CB -0.372 18.775 19.000 0.245 0.000 0.819 137 A HN 0.170 nan 8.150 nan 0.000 0.442 138 K N 0.201 120.697 120.400 0.159 0.000 2.002 138 K HA -0.172 4.166 4.320 0.030 0.000 0.209 138 K C 1.819 178.491 176.600 0.120 0.000 1.048 138 K CA 1.964 58.318 56.287 0.111 0.000 0.930 138 K CB -0.328 32.252 32.500 0.132 0.000 0.714 138 K HN 0.660 nan 8.250 nan 0.000 0.438 139 E N -0.076 120.264 120.200 0.235 0.000 2.106 139 E HA -0.135 4.233 4.350 0.030 0.000 0.192 139 E C 1.984 178.767 176.600 0.305 0.000 0.984 139 E CA 0.909 57.522 56.400 0.355 0.000 0.806 139 E CB -0.077 29.919 29.700 0.493 0.000 0.750 139 E HN 0.388 nan 8.360 nan 0.000 0.458 140 A N 1.373 124.203 122.820 0.016 0.000 1.877 140 A HA -0.165 4.173 4.320 0.030 0.000 0.216 140 A C 2.188 179.663 177.584 -0.182 0.000 1.186 140 A CA 1.059 52.795 52.037 -0.502 0.000 0.620 140 A CB -0.582 17.996 19.000 -0.705 0.000 0.822 140 A HN 0.117 nan 8.150 nan 0.000 0.443 141 I N -0.700 119.753 120.570 -0.196 0.000 2.226 141 I HA -0.319 3.869 4.170 0.030 0.000 0.245 141 I C 2.784 178.816 176.117 -0.141 0.000 1.100 141 I CA 1.829 62.961 61.300 -0.282 0.000 1.374 141 I CB -0.384 37.352 38.000 -0.440 0.000 1.057 141 I HN 0.507 nan 8.210 nan 0.000 0.413 142 Q N 0.781 120.538 119.800 -0.071 0.000 2.112 142 Q HA -0.272 4.086 4.340 0.030 0.000 0.206 142 Q C 2.261 178.221 176.000 -0.067 0.000 0.987 142 Q CA 1.899 57.628 55.803 -0.122 0.000 0.858 142 Q CB -0.128 28.510 28.738 -0.167 0.000 0.905 142 Q HN 0.424 nan 8.270 nan 0.000 0.420 143 L N 0.262 121.600 121.223 0.191 0.000 2.027 143 L HA -0.071 4.287 4.340 0.030 0.000 0.206 143 L C 2.190 179.290 176.870 0.383 0.000 1.074 143 L CA 2.179 57.268 54.840 0.414 0.000 0.745 143 L CB -0.959 41.379 42.059 0.464 0.000 0.898 143 L HN 0.256 nan 8.230 nan 0.000 0.433 144 A N -0.918 122.079 122.820 0.295 0.000 1.892 144 A HA -0.201 4.137 4.320 0.030 0.000 0.218 144 A C 2.249 179.890 177.584 0.095 0.000 1.188 144 A CA 2.396 54.481 52.037 0.080 0.000 0.631 144 A CB -1.259 17.593 19.000 -0.247 0.000 0.822 144 A HN 0.325 nan 8.150 nan 0.000 0.447 145 V N -0.204 119.743 119.914 0.055 0.000 2.427 145 V HA -0.201 3.937 4.120 0.030 0.000 0.248 145 V C 2.746 178.955 176.094 0.190 0.000 1.051 145 V CA 2.144 64.520 62.300 0.128 0.000 1.048 145 V CB -0.815 31.033 31.823 0.042 0.000 0.666 145 V HN 0.558 nan 8.190 nan 0.000 0.456 146 S N 0.437 116.226 115.700 0.148 0.000 2.353 146 S HA -0.215 4.273 4.470 0.030 0.000 0.222 146 S C 2.268 177.043 174.600 0.291 0.000 1.035 146 S CA 1.614 59.931 58.200 0.196 0.000 1.025 146 S CB -0.542 62.799 63.200 0.235 0.000 0.902 146 S HN 0.663 nan 8.310 nan 0.000 0.440 147 A N 0.569 123.604 122.820 0.357 0.000 1.877 147 A HA -0.141 4.197 4.320 0.030 0.000 0.216 147 A C 1.995 179.900 177.584 0.536 0.000 1.186 147 A CA 1.790 54.097 52.037 0.449 0.000 0.620 147 A CB -1.066 18.198 19.000 0.441 0.000 0.822 147 A HN 0.578 nan 8.150 nan 0.000 0.443 148 Y N 0.745 121.224 120.300 0.299 0.000 2.128 148 Y HA -0.129 4.438 4.550 0.029 0.000 0.284 148 Y C 2.665 178.694 175.900 0.214 0.000 1.154 148 Y CA 1.297 59.570 58.100 0.289 0.000 1.149 148 Y CB -0.717 37.824 38.460 0.135 0.000 0.976 148 Y HN 0.307 nan 8.280 nan 0.000 0.505 149 A N 0.449 123.333 122.820 0.107 0.000 1.877 149 A HA -0.111 4.227 4.320 0.030 0.000 0.216 149 A C 2.458 180.065 177.584 0.039 0.000 1.186 149 A CA 2.175 54.196 52.037 -0.027 0.000 0.620 149 A CB -1.542 17.493 19.000 0.059 0.000 0.822 149 A HN 0.614 nan 8.150 nan 0.000 0.443 150 A N -0.177 122.747 122.820 0.172 0.000 1.855 150 A HA -0.122 4.215 4.320 0.030 0.000 0.215 150 A C 2.095 179.780 177.584 0.169 0.000 1.191 150 A CA 2.366 54.574 52.037 0.285 0.000 0.613 150 A CB -0.434 18.761 19.000 0.326 0.000 0.829 150 A HN 0.451 nan 8.150 nan 0.000 0.442 151 K N 0.360 120.801 120.400 0.070 0.000 2.025 151 K HA -0.012 4.326 4.320 0.030 0.000 0.207 151 K C 1.955 178.478 176.600 -0.129 0.000 1.049 151 K CA 2.136 58.340 56.287 -0.137 0.000 0.933 151 K CB -0.601 31.664 32.500 -0.391 0.000 0.714 151 K HN 0.315 nan 8.250 nan 0.000 0.438 152 S N 0.498 116.116 115.700 -0.137 0.000 2.489 152 S HA -0.038 4.450 4.470 0.030 0.000 0.228 152 S C -0.375 174.150 174.600 -0.124 0.000 0.995 152 S CA 0.532 58.620 58.200 -0.188 0.000 0.934 152 S CB -0.344 62.582 63.200 -0.457 0.000 0.771 152 S HN 0.529 nan 8.310 nan 0.000 0.522 153 E N 1.244 121.411 120.200 -0.055 0.000 2.414 153 E HA -0.229 4.139 4.350 0.030 0.000 0.173 153 E C -0.414 176.138 176.600 -0.080 0.000 1.551 153 E CA 0.416 56.812 56.400 -0.007 0.000 0.661 153 E CB -1.106 28.638 29.700 0.074 0.000 1.108 153 E HN 0.645 nan 8.360 nan 0.000 0.365 154 K N 0.993 121.323 120.400 -0.117 0.000 2.555 154 K HA 0.498 4.835 4.320 0.030 0.000 0.279 154 K C -0.890 175.659 176.600 -0.085 0.000 0.986 154 K CA -1.122 55.097 56.287 -0.114 0.000 0.880 154 K CB 1.319 33.727 32.500 -0.153 0.000 1.474 154 K HN 0.040 nan 8.250 nan 0.000 0.433 155 E N 0.990 121.154 120.200 -0.059 0.000 2.301 155 E HA 0.365 4.733 4.350 0.030 0.000 0.275 155 E C -0.901 175.691 176.600 -0.012 0.000 1.030 155 E CA -1.009 55.371 56.400 -0.033 0.000 0.852 155 E CB 1.935 31.616 29.700 -0.031 0.000 1.060 155 E HN 0.288 nan 8.360 nan 0.000 0.401 156 V N 3.175 123.093 119.914 0.007 0.000 2.638 156 V HA 0.243 4.381 4.120 0.030 0.000 0.306 156 V C -0.350 175.737 176.094 -0.012 0.000 1.052 156 V CA -0.978 61.337 62.300 0.026 0.000 0.885 156 V CB 1.824 33.706 31.823 0.099 0.000 0.999 156 V HN 0.562 nan 8.190 nan 0.000 0.424 157 K N 2.732 123.106 120.400 -0.043 0.000 2.143 157 K HA 0.770 5.107 4.320 0.030 0.000 0.272 157 K C -1.115 175.408 176.600 -0.130 0.000 1.001 157 K CA -0.500 55.740 56.287 -0.078 0.000 0.915 157 K CB 1.986 34.434 32.500 -0.087 0.000 1.047 157 K HN 0.453 nan 8.250 nan 0.000 0.458 158 V N 1.704 121.550 119.914 -0.112 0.000 2.638 158 V HA 0.324 4.462 4.120 0.030 0.000 0.306 158 V C -0.804 175.242 176.094 -0.080 0.000 1.052 158 V CA -0.774 61.453 62.300 -0.122 0.000 0.885 158 V CB 2.056 33.833 31.823 -0.077 0.000 0.999 158 V HN 0.747 nan 8.190 nan 0.000 0.424 159 S N 4.131 119.800 115.700 -0.052 0.000 2.538 159 S HA 0.699 5.187 4.470 0.030 0.000 0.288 159 S C -1.000 173.737 174.600 0.228 0.000 1.108 159 S CA -0.467 57.797 58.200 0.108 0.000 0.971 159 S CB 1.864 65.253 63.200 0.315 0.000 1.041 159 S HN 0.636 nan 8.310 nan 0.000 0.483 160 L N 3.807 125.113 121.223 0.139 0.000 2.275 160 L HA 0.628 4.986 4.340 0.030 0.000 0.288 160 L C -1.763 175.171 176.870 0.108 0.000 1.046 160 L CA -0.052 54.880 54.840 0.154 0.000 0.805 160 L CB 0.141 42.242 42.059 0.070 0.000 1.193 160 L HN 0.625 nan 8.230 nan 0.000 0.426 161 Y N 4.222 124.590 120.300 0.114 0.000 2.468 161 Y HA 0.592 5.159 4.550 0.029 0.000 0.342 161 Y C 0.154 176.090 175.900 0.061 0.000 1.021 161 Y CA -0.551 57.606 58.100 0.095 0.000 1.079 161 Y CB 1.902 40.408 38.460 0.077 0.000 1.226 161 Y HN 0.648 nan 8.280 nan 0.000 0.460 162 N N 0.423 119.246 118.700 0.206 0.000 2.367 162 N HA 0.289 5.047 4.740 0.030 0.000 0.278 162 N C -1.531 174.096 175.510 0.195 0.000 1.117 162 N CA -0.246 52.884 53.050 0.133 0.000 0.867 162 N CB 2.050 40.582 38.487 0.076 0.000 1.649 162 N HN 0.609 nan 8.380 nan 0.000 0.479 163 S N 0.665 116.447 115.700 0.135 0.000 2.624 163 S HA 0.179 4.667 4.470 0.030 0.000 0.263 163 S C -0.590 174.148 174.600 0.230 0.000 1.287 163 S CA -0.538 57.783 58.200 0.202 0.000 0.990 163 S CB 0.409 63.746 63.200 0.227 0.000 0.950 163 S HN 0.442 nan 8.310 nan 0.000 0.561 164 D N 2.901 123.451 120.400 0.249 0.000 2.531 164 D HA 0.128 4.786 4.640 0.030 0.000 0.239 164 D C -2.301 174.055 176.300 0.094 0.000 1.144 164 D CA -0.579 53.532 54.000 0.185 0.000 0.869 164 D CB -0.054 40.832 40.800 0.143 0.000 1.160 164 D HN 0.144 nan 8.370 nan 0.000 0.484 165 P HA -0.023 nan 4.420 nan 0.000 0.271 165 P C 1.103 178.425 177.300 0.036 0.000 1.226 165 P CA -0.298 62.825 63.100 0.037 0.000 0.765 165 P CB 0.806 32.522 31.700 0.026 0.000 0.835 166 V N 1.154 121.090 119.914 0.036 0.000 3.235 166 V HA 0.211 4.349 4.120 0.030 0.000 0.259 166 V C 1.230 177.346 176.094 0.037 0.000 1.133 166 V CA 1.047 63.366 62.300 0.032 0.000 1.128 166 V CB -1.557 30.286 31.823 0.033 0.000 0.757 166 V HN 0.789 nan 8.190 nan 0.000 0.469 167 G N 1.342 110.167 108.800 0.043 0.000 2.574 167 G HA2 -0.326 3.652 3.960 0.030 0.000 0.286 167 G HA3 -0.326 3.652 3.960 0.030 0.000 0.286 167 G C 0.565 175.497 174.900 0.053 0.000 1.212 167 G CA 0.569 45.695 45.100 0.044 0.000 0.979 167 G HN 0.396 nan 8.290 nan 0.000 0.557 168 K N 1.711 122.137 120.400 0.044 0.000 2.387 168 K HA 0.245 4.583 4.320 0.030 0.000 0.198 168 K C 0.313 176.936 176.600 0.038 0.000 1.022 168 K CA 0.244 56.558 56.287 0.045 0.000 1.128 168 K CB -0.088 32.435 32.500 0.039 0.000 0.853 168 K HN 0.455 nan 8.250 nan 0.000 0.523 169 D N -0.345 120.075 120.400 0.033 0.000 2.432 169 D HA 0.144 4.802 4.640 0.030 0.000 0.258 169 D C -0.335 175.980 176.300 0.025 0.000 1.146 169 D CA -0.500 53.515 54.000 0.025 0.000 1.015 169 D CB 1.511 42.322 40.800 0.018 0.000 1.107 169 D HN -0.336 nan 8.370 nan 0.000 0.529 170 V N 1.627 121.550 119.914 0.015 0.000 2.257 170 V HA 0.211 4.348 4.120 0.030 0.000 0.269 170 V C 0.011 176.101 176.094 -0.006 0.000 1.040 170 V CA -0.498 61.807 62.300 0.007 0.000 0.813 170 V CB 0.513 32.340 31.823 0.006 0.000 1.065 170 V HN 0.388 nan 8.190 nan 0.000 0.457 171 S N 2.807 118.497 115.700 -0.016 0.000 2.603 171 S HA 0.171 4.659 4.470 0.030 0.000 0.268 171 S C 1.039 175.609 174.600 -0.051 0.000 1.317 171 S CA -0.348 57.833 58.200 -0.031 0.000 1.012 171 S CB 1.338 64.515 63.200 -0.039 0.000 0.926 171 S HN 0.894 nan 8.310 nan 0.000 0.539 172 D N 0.642 121.013 120.400 -0.049 0.000 2.468 172 D HA -0.030 4.628 4.640 0.030 0.000 0.243 172 D C 0.599 176.849 176.300 -0.084 0.000 0.994 172 D CA 0.649 54.614 54.000 -0.058 0.000 0.932 172 D CB -0.453 40.324 40.800 -0.038 0.000 1.078 172 D HN 0.464 nan 8.370 nan 0.000 0.473 173 T N 0.400 114.913 114.554 -0.069 0.000 2.824 173 T HA 0.518 4.886 4.350 0.030 0.000 0.280 173 T C -1.113 173.536 174.700 -0.085 0.000 0.995 173 T CA -0.563 61.491 62.100 -0.077 0.000 1.009 173 T CB 1.411 70.255 68.868 -0.041 0.000 0.955 173 T HN -0.058 nan 8.240 nan 0.000 0.452 174 V N 6.250 126.092 119.914 -0.120 0.000 2.482 174 V HA 0.421 4.559 4.120 0.030 0.000 0.295 174 V C -0.158 175.920 176.094 -0.027 0.000 1.026 174 V CA -1.018 61.222 62.300 -0.101 0.000 0.856 174 V CB 1.925 33.594 31.823 -0.257 0.000 1.001 174 V HN 0.829 nan 8.190 nan 0.000 0.424 175 K N 4.521 124.896 120.400 -0.042 0.000 2.298 175 K HA 0.514 4.851 4.320 0.030 0.000 0.280 175 K C -0.741 175.758 176.600 -0.168 0.000 1.032 175 K CA -0.355 55.836 56.287 -0.159 0.000 0.958 175 K CB 1.275 33.550 32.500 -0.374 0.000 0.978 175 K HN 0.483 nan 8.250 nan 0.000 0.472 176 L N 4.971 126.153 121.223 -0.069 0.000 2.255 176 L HA 0.166 4.524 4.340 0.030 0.000 0.289 176 L C 0.005 176.886 176.870 0.018 0.000 1.046 176 L CA -0.439 54.437 54.840 0.059 0.000 0.816 176 L CB 0.271 42.403 42.059 0.122 0.000 1.197 176 L HN 0.488 nan 8.230 nan 0.000 0.427 177 H N 3.404 122.557 119.070 0.138 0.000 2.517 177 H HA 0.121 4.695 4.556 0.030 0.000 0.317 177 H C -0.426 174.702 175.328 -0.334 0.000 1.080 177 H CA -0.468 55.568 56.048 -0.020 0.000 1.301 177 H CB 1.542 31.285 29.762 -0.033 0.000 1.425 177 H HN 0.534 nan 8.280 nan 0.000 0.471 178 E N 3.713 123.617 120.200 -0.494 0.000 2.220 178 E HA 0.030 4.398 4.350 0.030 0.000 0.272 178 E C 0.541 176.945 176.600 -0.326 0.000 1.099 178 E CA -0.147 55.736 56.400 -0.861 0.000 0.907 178 E CB 0.302 29.655 29.700 -0.578 0.000 1.022 178 E HN 0.582 nan 8.360 nan 0.000 0.428 179 I N 3.186 123.598 120.570 -0.264 0.000 2.429 179 I HA 0.045 4.233 4.170 0.030 0.000 0.247 179 I C 0.963 177.030 176.117 -0.083 0.000 1.099 179 I CA 0.544 61.775 61.300 -0.115 0.000 1.422 179 I CB 0.210 38.171 38.000 -0.065 0.000 1.112 179 I HN 0.511 nan 8.210 nan 0.000 0.430 180 E N 0.862 121.014 120.200 -0.080 0.000 2.308 180 E HA 0.631 4.999 4.350 0.030 0.000 0.275 180 E C -1.719 174.862 176.600 -0.032 0.000 0.890 180 E CA -0.625 55.751 56.400 -0.040 0.000 0.754 180 E CB 2.471 32.162 29.700 -0.015 0.000 1.207 180 E HN 0.121 nan 8.360 nan 0.000 0.426 181 A N 5.199 128.006 122.820 -0.022 0.000 2.353 181 A HA 0.681 5.019 4.320 0.030 0.000 0.299 181 A C -0.718 176.857 177.584 -0.015 0.000 1.089 181 A CA -0.709 51.323 52.037 -0.009 0.000 0.736 181 A CB 0.407 19.412 19.000 0.008 0.000 1.195 181 A HN 0.591 nan 8.150 nan 0.000 0.447 182 I N -1.154 119.401 120.570 -0.025 0.000 3.002 182 I HA 0.784 4.972 4.170 0.030 0.000 0.310 182 I C -0.747 175.350 176.117 -0.034 0.000 1.087 182 I CA -1.076 60.206 61.300 -0.030 0.000 1.017 182 I CB 2.339 40.315 38.000 -0.041 0.000 1.226 182 I HN 0.532 nan 8.210 nan 0.000 0.443 183 K N 4.324 124.707 120.400 -0.028 0.000 2.323 183 K HA 0.647 4.985 4.320 0.030 0.000 0.259 183 K C -1.611 174.976 176.600 -0.022 0.000 0.947 183 K CA -0.584 55.688 56.287 -0.025 0.000 0.819 183 K CB 1.706 34.195 32.500 -0.018 0.000 1.109 183 K HN 0.704 nan 8.250 nan 0.000 0.429 184 I N 4.199 124.757 120.570 -0.019 0.000 2.355 184 I HA 0.162 4.350 4.170 0.030 0.000 0.288 184 I C 0.061 176.179 176.117 0.002 0.000 0.999 184 I CA -0.570 60.726 61.300 -0.007 0.000 1.163 184 I CB 1.730 39.725 38.000 -0.008 0.000 1.316 184 I HN 0.689 nan 8.210 nan 0.000 0.454 185 S N 5.722 121.425 115.700 0.004 0.000 2.713 185 S HA 0.501 4.989 4.470 0.030 0.000 0.283 185 S C -2.063 172.542 174.600 0.008 0.000 1.161 185 S CA -1.343 56.849 58.200 -0.013 0.000 0.999 185 S CB 1.568 64.752 63.200 -0.027 0.000 1.039 185 S HN 0.289 nan 8.310 nan 0.000 0.548 186 P HA -0.105 nan 4.420 nan 0.000 0.216 186 P C 1.618 178.979 177.300 0.102 0.000 1.153 186 P CA 0.596 63.703 63.100 0.011 0.000 0.858 186 P CB -0.027 31.526 31.700 -0.246 0.000 0.789 187 L N -0.861 120.368 121.223 0.010 0.000 2.027 187 L HA -0.080 4.278 4.340 0.030 0.000 0.206 187 L C 2.205 179.158 176.870 0.139 0.000 1.074 187 L CA 2.021 56.925 54.840 0.107 0.000 0.745 187 L CB -1.446 40.637 42.059 0.039 0.000 0.898 187 L HN -0.155 nan 8.230 nan 0.000 0.433 188 S N -0.283 115.473 115.700 0.093 0.000 2.382 188 S HA -0.089 4.399 4.470 0.030 0.000 0.228 188 S C 1.840 176.531 174.600 0.152 0.000 1.027 188 S CA 1.018 59.277 58.200 0.099 0.000 0.991 188 S CB -0.776 62.455 63.200 0.051 0.000 0.823 188 S HN 0.723 nan 8.310 nan 0.000 0.469 189 G N 1.560 110.455 108.800 0.159 0.000 2.404 189 G HA2 -0.147 3.831 3.960 0.030 0.000 0.215 189 G HA3 -0.147 3.831 3.960 0.030 0.000 0.215 189 G C 1.385 176.449 174.900 0.273 0.000 1.174 189 G CA 0.732 45.957 45.100 0.209 0.000 0.780 189 G HN 0.459 nan 8.290 nan 0.000 0.537 190 L N 0.024 121.414 121.223 0.278 0.000 2.013 190 L HA -0.102 4.256 4.340 0.030 0.000 0.212 190 L C 2.797 179.801 176.870 0.224 0.000 1.073 190 L CA 1.733 56.738 54.840 0.276 0.000 0.753 190 L CB -0.152 42.117 42.059 0.349 0.000 0.890 190 L HN 0.026 nan 8.230 nan 0.000 0.432 191 K N -0.795 119.731 120.400 0.209 0.000 2.148 191 K HA -0.208 4.130 4.320 0.030 0.000 0.204 191 K C 1.954 178.677 176.600 0.204 0.000 1.050 191 K CA 1.516 57.906 56.287 0.171 0.000 0.942 191 K CB -0.665 31.915 32.500 0.134 0.000 0.724 191 K HN 0.438 nan 8.250 nan 0.000 0.446 192 Y N 1.513 121.885 120.300 0.120 0.000 2.200 192 Y HA -0.213 4.355 4.550 0.030 0.000 0.290 192 Y C 2.128 178.145 175.900 0.196 0.000 1.137 192 Y CA 1.025 59.211 58.100 0.144 0.000 1.163 192 Y CB -0.145 38.386 38.460 0.118 0.000 0.988 192 Y HN -0.253 nan 8.280 nan 0.000 0.518 193 V N -0.037 120.046 119.914 0.282 0.000 2.295 193 V HA -0.354 3.784 4.120 0.030 0.000 0.246 193 V C 2.579 178.707 176.094 0.057 0.000 1.049 193 V CA 2.577 64.982 62.300 0.176 0.000 1.024 193 V CB -1.406 30.542 31.823 0.209 0.000 0.648 193 V HN 0.688 nan 8.190 nan 0.000 0.447 194 T N -1.842 112.752 114.554 0.066 0.000 2.788 194 T HA -0.313 4.055 4.350 0.030 0.000 0.268 194 T C 1.862 176.558 174.700 -0.008 0.000 1.044 194 T CA 1.906 64.010 62.100 0.008 0.000 1.139 194 T CB -0.733 68.147 68.868 0.020 0.000 0.867 194 T HN 0.495 nan 8.240 nan 0.000 0.454 195 Y N 2.548 122.787 120.300 -0.101 0.000 2.114 195 Y HA -0.202 4.367 4.550 0.032 0.000 0.282 195 Y C 2.601 178.391 175.900 -0.182 0.000 1.165 195 Y CA 1.967 59.979 58.100 -0.146 0.000 1.148 195 Y CB -0.484 37.865 38.460 -0.184 0.000 0.972 195 Y HN 0.154 nan 8.280 nan 0.000 0.504 196 Q N -0.373 119.293 119.800 -0.223 0.000 2.364 196 Q HA -0.090 4.268 4.340 0.030 0.000 0.207 196 Q C 2.156 178.045 176.000 -0.185 0.000 0.970 196 Q CA 0.942 56.578 55.803 -0.278 0.000 0.888 196 Q CB -0.025 28.625 28.738 -0.146 0.000 0.951 196 Q HN 0.543 nan 8.270 nan 0.000 0.469 197 I N -0.189 120.301 120.570 -0.135 0.000 2.400 197 I HA -0.111 4.077 4.170 0.030 0.000 0.248 197 I C 2.111 178.186 176.117 -0.070 0.000 1.109 197 I CA 0.763 62.015 61.300 -0.079 0.000 1.425 197 I CB -0.758 37.091 38.000 -0.253 0.000 1.094 197 I HN 0.145 nan 8.210 nan 0.000 0.425 198 L N 1.528 122.652 121.223 -0.165 0.000 2.418 198 L HA -0.078 4.279 4.340 0.030 0.000 0.218 198 L C 1.528 178.271 176.870 -0.213 0.000 1.125 198 L CA 0.480 55.230 54.840 -0.151 0.000 0.835 198 L CB -0.493 41.491 42.059 -0.124 0.000 0.953 198 L HN 0.387 nan 8.230 nan 0.000 0.454 199 N N -0.607 117.873 118.700 -0.366 0.000 2.370 199 N HA -0.025 4.733 4.740 0.030 0.000 0.198 199 N C 0.097 175.404 175.510 -0.339 0.000 1.156 199 N CA 0.147 52.960 53.050 -0.395 0.000 0.839 199 N CB 0.076 38.178 38.487 -0.642 0.000 0.989 199 N HN 0.020 nan 8.380 nan 0.000 0.468 200 K N 0.582 120.803 120.400 -0.299 0.000 2.098 200 K HA 0.173 4.510 4.320 0.030 0.000 0.258 200 K C -0.546 175.955 176.600 -0.165 0.000 0.973 200 K CA -0.705 55.356 56.287 -0.377 0.000 0.898 200 K CB 1.332 33.435 32.500 -0.661 0.000 1.057 200 K HN 0.168 nan 8.250 nan 0.000 0.447 201 D N 0.820 121.143 120.400 -0.127 0.000 2.390 201 D HA -0.068 4.590 4.640 0.030 0.000 0.236 201 D C 1.216 177.533 176.300 0.029 0.000 1.189 201 D CA 0.321 54.303 54.000 -0.029 0.000 0.887 201 D CB 0.807 41.605 40.800 -0.003 0.000 1.198 201 D HN 0.415 nan 8.370 nan 0.000 0.444 202 K N 1.051 121.462 120.400 0.018 0.000 2.127 202 K HA -0.228 4.110 4.320 0.030 0.000 0.208 202 K C 1.082 177.709 176.600 0.046 0.000 1.047 202 K CA 1.361 57.666 56.287 0.030 0.000 0.927 202 K CB -0.001 32.503 32.500 0.007 0.000 0.716 202 K HN 0.431 nan 8.250 nan 0.000 0.450 203 N N -0.729 117.987 118.700 0.026 0.000 2.203 203 N HA -0.006 4.752 4.740 0.030 0.000 0.207 203 N C 0.814 176.288 175.510 -0.060 0.000 1.130 203 N CA -0.167 52.878 53.050 -0.009 0.000 0.861 203 N CB 0.271 38.736 38.487 -0.036 0.000 1.005 203 N HN 0.094 nan 8.380 nan 0.000 0.507 204 F N 0.692 120.512 119.950 -0.217 0.000 2.161 204 F HA -0.095 4.457 4.527 0.041 0.000 0.300 204 F C 0.775 176.205 175.800 -0.616 0.000 1.089 204 F CA 1.490 59.215 58.000 -0.459 0.000 1.282 204 F CB -0.002 38.590 39.000 -0.679 0.000 1.010 204 F HN -0.026 nan 8.300 nan 0.000 0.485 205 F N 0.079 120.025 119.950 -0.007 0.000 2.660 205 F HA 0.168 4.707 4.527 0.020 0.000 0.297 205 F C 0.594 176.253 175.800 -0.236 0.000 1.132 205 F CA -0.530 57.391 58.000 -0.132 0.000 1.372 205 F CB -1.287 37.679 39.000 -0.056 0.000 1.003 205 F HN -0.179 nan 8.300 nan 0.000 0.524 206 N N 1.552 120.168 118.700 -0.141 0.000 2.479 206 N HA 0.046 4.804 4.740 0.030 0.000 0.257 206 N C 0.615 176.022 175.510 -0.171 0.000 1.232 206 N CA 0.461 53.426 53.050 -0.141 0.000 0.920 206 N CB 0.352 38.768 38.487 -0.118 0.000 1.105 206 N HN 0.207 nan 8.380 nan 0.000 0.444 207 K N 0.661 120.977 120.400 -0.141 0.000 3.391 207 K HA -0.202 4.136 4.320 0.030 0.000 0.307 207 K C 0.661 177.208 176.600 -0.087 0.000 1.304 207 K CA 0.727 56.961 56.287 -0.088 0.000 0.904 207 K CB -1.788 30.681 32.500 -0.052 0.000 1.293 207 K HN 0.534 nan 8.250 nan 0.000 0.470 208 I N -0.074 120.370 120.570 -0.209 0.000 2.339 208 I HA -0.036 4.152 4.170 0.030 0.000 0.245 208 I C 0.973 177.101 176.117 0.018 0.000 1.096 208 I CA 1.025 62.208 61.300 -0.195 0.000 1.408 208 I CB 0.095 37.888 38.000 -0.344 0.000 1.092 208 I HN 0.189 nan 8.210 nan 0.000 0.423 209 F N -1.472 118.470 119.950 -0.013 0.000 2.745 209 F HA 0.485 5.026 4.527 0.023 0.000 0.316 209 F C -0.142 175.668 175.800 0.018 0.000 1.155 209 F CA -1.812 56.195 58.000 0.011 0.000 0.937 209 F CB 0.371 39.373 39.000 0.004 0.000 1.361 209 F HN -0.205 nan 8.300 nan 0.000 0.472 210 S N 0.413 116.297 115.700 0.307 0.000 2.575 210 S HA 0.194 4.681 4.470 0.030 0.000 0.295 210 S C 0.173 174.877 174.600 0.174 0.000 1.267 210 S CA 0.511 58.822 58.200 0.185 0.000 1.074 210 S CB 0.260 63.570 63.200 0.183 0.000 0.829 210 S HN 1.133 nan 8.310 nan 0.000 0.497 211 D N 1.471 121.896 120.400 0.042 0.000 3.012 211 D HA -0.213 4.445 4.640 0.030 0.000 0.222 211 D C 1.165 177.425 176.300 -0.066 0.000 1.167 211 D CA 1.293 55.308 54.000 0.025 0.000 0.854 211 D CB -1.583 39.274 40.800 0.095 0.000 1.107 211 D HN 0.757 nan 8.370 nan 0.000 0.421 212 S N -1.624 113.863 115.700 -0.354 0.000 2.400 212 S HA -0.246 4.242 4.470 0.030 0.000 0.232 212 S C 2.339 176.805 174.600 -0.223 0.000 1.025 212 S CA 1.680 59.482 58.200 -0.664 0.000 0.993 212 S CB -0.867 61.553 63.200 -1.301 0.000 0.808 212 S HN 0.758 nan 8.310 nan 0.000 0.478 213 V N 0.809 120.660 119.914 -0.105 0.000 2.469 213 V HA -0.206 3.932 4.120 0.030 0.000 0.251 213 V C 1.670 177.781 176.094 0.028 0.000 1.064 213 V CA 2.183 64.487 62.300 0.007 0.000 1.066 213 V CB -1.399 30.424 31.823 0.001 0.000 0.667 213 V HN 0.532 nan 8.190 nan 0.000 0.461 214 N N 0.867 119.574 118.700 0.011 0.000 2.436 214 N HA 0.344 5.102 4.740 0.030 0.000 0.178 214 N C 1.950 177.487 175.510 0.045 0.000 1.026 214 N CA 0.929 53.993 53.050 0.024 0.000 0.880 214 N CB -0.316 38.184 38.487 0.022 0.000 1.061 214 N HN 0.498 nan 8.380 nan 0.000 0.434 215 A N 1.397 124.275 122.820 0.098 0.000 1.902 215 A HA -0.088 4.250 4.320 0.030 0.000 0.217 215 A C 1.898 179.689 177.584 0.346 0.000 1.181 215 A CA 1.035 53.219 52.037 0.246 0.000 0.623 215 A CB -0.489 18.799 19.000 0.480 0.000 0.818 215 A HN 0.095 nan 8.150 nan 0.000 0.443 216 I N 0.086 120.767 120.570 0.186 0.000 2.142 216 I HA -0.130 4.058 4.170 0.030 0.000 0.240 216 I C -0.377 175.686 176.117 -0.090 0.000 1.078 216 I CA 1.191 62.513 61.300 0.037 0.000 1.343 216 I CB -2.429 35.384 38.000 -0.312 0.000 1.046 216 I HN 0.137 nan 8.210 nan 0.000 0.405 217 P HA -0.158 nan 4.420 nan 0.000 0.218 217 P C 1.896 179.166 177.300 -0.050 0.000 1.148 217 P CA 1.489 64.537 63.100 -0.086 0.000 0.822 217 P CB -0.116 31.567 31.700 -0.027 0.000 0.784 218 R N -1.144 119.341 120.500 -0.024 0.000 2.066 218 R HA -0.098 4.260 4.340 0.030 0.000 0.232 218 R C 2.097 178.351 176.300 -0.077 0.000 1.131 218 R CA 1.463 57.511 56.100 -0.087 0.000 0.955 218 R CB -0.854 29.366 30.300 -0.133 0.000 0.851 218 R HN 0.103 nan 8.270 nan 0.000 0.432 219 F N 0.621 120.599 119.950 0.046 0.000 2.126 219 F HA -0.178 4.363 4.527 0.024 0.000 0.299 219 F C 2.552 178.308 175.800 -0.072 0.000 1.096 219 F CA 1.277 59.312 58.000 0.059 0.000 1.255 219 F CB -0.299 38.730 39.000 0.049 0.000 0.997 219 F HN 0.218 nan 8.300 nan 0.000 0.479 220 A N -0.555 122.286 122.820 0.036 0.000 1.933 220 A HA -0.168 4.170 4.320 0.030 0.000 0.218 220 A C 2.179 179.734 177.584 -0.047 0.000 1.175 220 A CA 2.190 54.192 52.037 -0.058 0.000 0.628 220 A CB -1.234 17.684 19.000 -0.137 0.000 0.814 220 A HN 0.335 nan 8.150 nan 0.000 0.444 221 T N 0.310 114.832 114.554 -0.053 0.000 2.746 221 T HA -0.008 4.360 4.350 0.030 0.000 0.267 221 T C 2.241 176.906 174.700 -0.057 0.000 1.039 221 T CA 1.513 63.575 62.100 -0.064 0.000 1.142 221 T CB -0.453 68.373 68.868 -0.070 0.000 0.866 221 T HN 0.596 nan 8.240 nan 0.000 0.444 222 A N 1.387 124.166 122.820 -0.069 0.000 1.883 222 A HA -0.052 4.286 4.320 0.030 0.000 0.217 222 A C 2.253 179.764 177.584 -0.122 0.000 1.186 222 A CA 1.467 53.450 52.037 -0.090 0.000 0.624 222 A CB -0.878 18.100 19.000 -0.037 0.000 0.822 222 A HN 0.408 nan 8.150 nan 0.000 0.444 223 L N 0.081 121.255 121.223 -0.081 0.000 2.056 223 L HA -0.132 4.226 4.340 0.030 0.000 0.207 223 L C 1.867 178.657 176.870 -0.134 0.000 1.078 223 L CA 2.722 57.473 54.840 -0.148 0.000 0.749 223 L CB -0.679 41.349 42.059 -0.053 0.000 0.901 223 L HN 0.438 nan 8.230 nan 0.000 0.433 224 D N -0.884 119.471 120.400 -0.074 0.000 2.219 224 D HA -0.149 4.508 4.640 0.030 0.000 0.205 224 D C 1.283 177.542 176.300 -0.068 0.000 0.970 224 D CA 0.923 54.897 54.000 -0.045 0.000 0.851 224 D CB -0.007 40.770 40.800 -0.038 0.000 0.943 224 D HN 0.397 nan 8.370 nan 0.000 0.488 225 N N -0.788 117.851 118.700 -0.101 0.000 2.238 225 N HA 0.160 4.918 4.740 0.030 0.000 0.222 225 N C 0.590 176.007 175.510 -0.156 0.000 1.133 225 N CA 0.561 53.566 53.050 -0.076 0.000 0.854 225 N CB 1.189 39.683 38.487 0.012 0.000 1.041 225 N HN 0.188 nan 8.380 nan 0.000 0.510 226 G N 1.379 109.935 108.800 -0.407 0.000 2.221 226 G HA2 -0.257 3.721 3.960 0.030 0.000 0.265 226 G HA3 -0.257 3.721 3.960 0.030 0.000 0.265 226 G C 0.134 174.402 174.900 -1.054 0.000 1.041 226 G CA -0.167 44.343 45.100 -0.984 0.000 0.807 226 G HN 0.359 nan 8.290 nan 0.000 0.502 227 L N 0.471 121.312 121.223 -0.637 0.000 2.480 227 L HA 0.321 4.679 4.340 0.030 0.000 0.243 227 L C 1.710 178.431 176.870 -0.250 0.000 1.315 227 L CA -0.771 53.888 54.840 -0.302 0.000 1.231 227 L CB -0.556 41.431 42.059 -0.119 0.000 1.444 227 L HN 0.158 nan 8.230 nan 0.000 0.409 228 F N 0.131 120.057 119.950 -0.040 0.000 2.216 228 F HA -0.177 4.367 4.527 0.030 0.000 0.300 228 F C 2.072 177.897 175.800 0.042 0.000 1.085 228 F CA 1.062 58.981 58.000 -0.136 0.000 1.326 228 F CB -0.459 38.511 39.000 -0.051 0.000 1.027 228 F HN 0.284 nan 8.300 nan 0.000 0.497 229 I N -1.441 119.256 120.570 0.212 0.000 2.315 229 I HA -0.311 3.877 4.170 0.030 0.000 0.248 229 I C 2.370 178.577 176.117 0.150 0.000 1.117 229 I CA 1.290 62.617 61.300 0.045 0.000 1.404 229 I CB -0.633 37.116 38.000 -0.419 0.000 1.071 229 I HN 0.089 nan 8.210 nan 0.000 0.419 230 Y N 1.942 122.378 120.300 0.228 0.000 2.145 230 Y HA -0.227 4.339 4.550 0.027 0.000 0.286 230 Y C 2.321 178.335 175.900 0.189 0.000 1.145 230 Y CA 1.651 59.914 58.100 0.272 0.000 1.148 230 Y CB -0.259 38.313 38.460 0.186 0.000 0.981 230 Y HN 0.004 nan 8.280 nan 0.000 0.507 231 L N -0.951 120.389 121.223 0.196 0.000 2.131 231 L HA -0.228 4.130 4.340 0.030 0.000 0.210 231 L C 2.359 179.317 176.870 0.146 0.000 1.092 231 L CA 1.487 56.427 54.840 0.167 0.000 0.759 231 L CB -0.628 41.500 42.059 0.115 0.000 0.903 231 L HN 0.137 nan 8.230 nan 0.000 0.435 232 S N -0.783 115.011 115.700 0.158 0.000 2.461 232 S HA -0.084 4.404 4.470 0.030 0.000 0.228 232 S C 1.630 176.279 174.600 0.081 0.000 1.005 232 S CA 0.884 59.179 58.200 0.157 0.000 0.942 232 S CB 0.044 63.366 63.200 0.204 0.000 0.776 232 S HN 0.492 nan 8.310 nan 0.000 0.514 233 E N 0.178 120.397 120.200 0.031 0.000 2.434 233 E HA 0.131 4.499 4.350 0.030 0.000 0.207 233 E C 0.400 176.968 176.600 -0.054 0.000 0.929 233 E CA 0.036 56.443 56.400 0.011 0.000 1.001 233 E CB 0.372 30.111 29.700 0.065 0.000 1.016 233 E HN 0.043 nan 8.360 nan 0.000 0.502 234 K N 2.429 122.717 120.400 -0.186 0.000 2.267 234 K HA 0.070 4.408 4.320 0.030 0.000 0.282 234 K C -1.000 175.609 176.600 0.015 0.000 1.078 234 K CA -0.311 55.864 56.287 -0.186 0.000 0.903 234 K CB 0.843 32.977 32.500 -0.611 0.000 1.111 234 K HN -0.207 nan 8.250 nan 0.000 0.475 235 D N 2.123 122.524 120.400 0.002 0.000 2.533 235 D HA -0.071 4.587 4.640 0.030 0.000 0.236 235 D C 0.033 176.283 176.300 -0.084 0.000 1.137 235 D CA 0.803 54.772 54.000 -0.052 0.000 0.867 235 D CB 0.640 41.363 40.800 -0.128 0.000 1.170 235 D HN 0.548 nan 8.370 nan 0.000 0.474 236 S N 0.567 116.166 115.700 -0.167 0.000 2.847 236 S HA 0.032 4.520 4.470 0.030 0.000 0.254 236 S C 1.542 175.890 174.600 -0.420 0.000 1.039 236 S CA 0.231 58.194 58.200 -0.394 0.000 1.113 236 S CB -0.147 62.862 63.200 -0.318 0.000 1.092 236 S HN 0.392 nan 8.310 nan 0.000 0.620 237 S N 2.126 117.660 115.700 -0.276 0.000 2.399 237 S HA -0.055 4.433 4.470 0.030 0.000 0.231 237 S C 1.713 176.159 174.600 -0.256 0.000 1.022 237 S CA 0.941 59.020 58.200 -0.201 0.000 0.983 237 S CB -0.739 62.388 63.200 -0.122 0.000 0.803 237 S HN 0.427 nan 8.310 nan 0.000 0.480 238 L N 2.130 123.126 121.223 -0.380 0.000 2.042 238 L HA -0.076 4.282 4.340 0.030 0.000 0.210 238 L C 2.259 178.898 176.870 -0.385 0.000 1.076 238 L CA 1.971 56.589 54.840 -0.370 0.000 0.749 238 L CB -1.038 40.749 42.059 -0.454 0.000 0.893 238 L HN 0.423 nan 8.230 nan 0.000 0.432 239 H N -1.828 116.906 119.070 -0.560 0.000 2.357 239 H HA -0.154 4.419 4.556 0.029 0.000 0.301 239 H C 2.039 177.087 175.328 -0.466 0.000 1.082 239 H CA 1.183 56.767 56.048 -0.774 0.000 1.342 239 H CB -0.073 28.716 29.762 -1.622 0.000 1.389 239 H HN 0.317 nan 8.280 nan 0.000 0.511 240 L N 1.538 122.597 121.223 -0.272 0.000 2.012 240 L HA -0.186 4.172 4.340 0.030 0.000 0.210 240 L C 2.255 179.170 176.870 0.076 0.000 1.073 240 L CA 1.788 56.618 54.840 -0.016 0.000 0.748 240 L CB -0.415 41.656 42.059 0.020 0.000 0.891 240 L HN 0.022 nan 8.230 nan 0.000 0.431 241 K N -0.088 120.316 120.400 0.006 0.000 2.032 241 K HA -0.226 4.111 4.320 0.030 0.000 0.209 241 K C 2.420 179.058 176.600 0.064 0.000 1.048 241 K CA 1.923 58.235 56.287 0.042 0.000 0.927 241 K CB -0.409 32.085 32.500 -0.010 0.000 0.712 241 K HN 0.333 nan 8.250 nan 0.000 0.441 242 R N -0.109 120.414 120.500 0.037 0.000 2.092 242 R HA -0.023 4.335 4.340 0.030 0.000 0.231 242 R C 2.204 178.579 176.300 0.124 0.000 1.119 242 R CA 1.336 57.478 56.100 0.071 0.000 0.970 242 R CB -0.226 30.116 30.300 0.070 0.000 0.864 242 R HN 0.231 nan 8.270 nan 0.000 0.440 243 L N 0.528 121.858 121.223 0.178 0.000 2.056 243 L HA -0.131 4.227 4.340 0.030 0.000 0.207 243 L C 2.303 179.282 176.870 0.181 0.000 1.078 243 L CA 1.449 56.444 54.840 0.259 0.000 0.749 243 L CB -0.330 41.964 42.059 0.391 0.000 0.901 243 L HN 0.258 nan 8.230 nan 0.000 0.433 244 E N -0.016 120.331 120.200 0.245 0.000 2.110 244 E HA -0.209 4.159 4.350 0.030 0.000 0.193 244 E C 1.668 178.300 176.600 0.054 0.000 0.988 244 E CA 1.239 57.751 56.400 0.186 0.000 0.804 244 E CB -0.120 29.771 29.700 0.318 0.000 0.745 244 E HN 0.501 nan 8.360 nan 0.000 0.458 245 D N 1.216 121.654 120.400 0.063 0.000 2.097 245 D HA -0.154 4.504 4.640 0.030 0.000 0.195 245 D C 1.589 177.873 176.300 -0.027 0.000 0.989 245 D CA 1.030 55.049 54.000 0.030 0.000 0.827 245 D CB -0.394 40.429 40.800 0.038 0.000 0.966 245 D HN 0.090 nan 8.370 nan 0.000 0.456 246 D N 0.335 120.706 120.400 -0.049 0.000 2.116 246 D HA -0.122 4.536 4.640 0.030 0.000 0.193 246 D C 2.281 178.424 176.300 -0.262 0.000 0.998 246 D CA 0.626 54.537 54.000 -0.149 0.000 0.836 246 D CB -0.364 40.350 40.800 -0.143 0.000 0.951 246 D HN 0.240 nan 8.370 nan 0.000 0.449 247 L N 0.784 121.791 121.223 -0.359 0.000 2.313 247 L HA -0.052 4.306 4.340 0.030 0.000 0.214 247 L C 2.308 178.979 176.870 -0.331 0.000 1.119 247 L CA 0.728 55.226 54.840 -0.571 0.000 0.809 247 L CB -0.227 41.098 42.059 -1.223 0.000 0.933 247 L HN 0.030 nan 8.230 nan 0.000 0.449 248 S N -1.288 114.314 115.700 -0.162 0.000 2.522 248 S HA -0.015 4.473 4.470 0.030 0.000 0.227 248 S C 0.868 175.546 174.600 0.131 0.000 0.986 248 S CA -0.019 58.242 58.200 0.101 0.000 0.929 248 S CB -0.218 63.064 63.200 0.137 0.000 0.769 248 S HN 0.255 nan 8.310 nan 0.000 0.529 249 K N 2.134 122.592 120.400 0.096 0.000 2.326 249 K HA 0.199 4.537 4.320 0.030 0.000 0.275 249 K C -0.766 175.944 176.600 0.184 0.000 1.018 249 K CA -0.470 55.883 56.287 0.110 0.000 0.962 249 K CB 0.246 32.775 32.500 0.048 0.000 0.953 249 K HN 0.215 nan 8.250 nan 0.000 0.475 250 D N 3.209 123.697 120.400 0.146 0.000 2.423 250 D HA 0.056 4.714 4.640 0.030 0.000 0.238 250 D C -2.218 174.103 176.300 0.034 0.000 1.142 250 D CA -1.193 52.867 54.000 0.099 0.000 0.884 250 D CB 0.071 40.947 40.800 0.126 0.000 1.199 250 D HN 0.191 nan 8.370 nan 0.000 0.438 251 P HA 0.029 nan 4.420 nan 0.000 0.267 251 P C -0.395 176.855 177.300 -0.084 0.000 1.200 251 P CA -0.422 62.541 63.100 -0.229 0.000 0.772 251 P CB 0.445 31.644 31.700 -0.836 0.000 0.855 252 L N 3.873 125.126 121.223 0.049 0.000 2.276 252 L HA 0.425 4.783 4.340 0.030 0.000 0.286 252 L C -0.835 176.133 176.870 0.163 0.000 1.061 252 L CA -0.258 54.648 54.840 0.109 0.000 0.807 252 L CB 0.233 42.343 42.059 0.086 0.000 1.177 252 L HN 0.250 nan 8.230 nan 0.000 0.429 253 L N 4.965 126.312 121.223 0.207 0.000 2.325 253 L HA 0.615 4.973 4.340 0.030 0.000 0.281 253 L C -0.661 176.281 176.870 0.121 0.000 1.004 253 L CA -0.113 54.852 54.840 0.208 0.000 0.823 253 L CB 1.593 43.834 42.059 0.303 0.000 1.236 253 L HN 0.764 nan 8.230 nan 0.000 0.415 254 T N 5.240 119.831 114.554 0.062 0.000 2.906 254 T HA 0.584 4.952 4.350 0.030 0.000 0.302 254 T C -2.790 171.885 174.700 -0.042 0.000 1.002 254 T CA -1.747 60.368 62.100 0.025 0.000 0.988 254 T CB 1.510 70.399 68.868 0.036 0.000 0.972 254 T HN 0.383 nan 8.240 nan 0.000 0.447 255 P HA 0.388 nan 4.420 nan 0.000 0.278 255 P C -0.435 176.822 177.300 -0.070 0.000 1.238 255 P CA -0.183 62.843 63.100 -0.123 0.000 0.794 255 P CB 1.376 33.033 31.700 -0.072 0.000 0.955 256 S N 0.293 115.937 115.700 -0.093 0.000 2.971 256 S HA 0.395 4.883 4.470 0.030 0.000 0.320 256 S C -0.251 174.315 174.600 -0.058 0.000 1.111 256 S CA -0.653 57.512 58.200 -0.057 0.000 0.870 256 S CB 0.276 63.444 63.200 -0.053 0.000 1.331 256 S HN 0.249 nan 8.310 nan 0.000 0.635 257 E N 1.412 121.586 120.200 -0.042 0.000 2.311 257 E HA 0.155 4.522 4.350 0.030 0.000 0.247 257 E C 0.116 176.682 176.600 -0.057 0.000 1.215 257 E CA 0.879 57.256 56.400 -0.039 0.000 0.957 257 E CB -1.314 28.370 29.700 -0.028 0.000 1.020 257 E HN 0.670 nan 8.360 nan 0.000 0.461 258 N N 2.664 121.324 118.700 -0.067 0.000 2.753 258 N HA -0.226 4.532 4.740 0.030 0.000 0.251 258 N C -1.284 174.150 175.510 -0.126 0.000 1.097 258 N CA 1.566 54.567 53.050 -0.081 0.000 0.786 258 N CB -0.561 37.894 38.487 -0.054 0.000 1.137 258 N HN 0.701 nan 8.380 nan 0.000 0.566 259 E N -0.663 119.443 120.200 -0.157 0.000 2.343 259 E HA 0.571 4.939 4.350 0.030 0.000 0.270 259 E C -0.731 175.683 176.600 -0.310 0.000 0.895 259 E CA -0.869 55.404 56.400 -0.211 0.000 0.767 259 E CB 1.544 31.165 29.700 -0.133 0.000 1.248 259 E HN 0.092 nan 8.360 nan 0.000 0.440 260 I N 2.100 122.396 120.570 -0.458 0.000 2.410 260 I HA 0.206 4.394 4.170 0.030 0.000 0.286 260 I C -0.466 175.503 176.117 -0.246 0.000 1.009 260 I CA -0.464 60.535 61.300 -0.502 0.000 1.111 260 I CB 1.196 38.566 38.000 -1.050 0.000 1.262 260 I HN 0.213 nan 8.210 nan 0.000 0.443 261 N N 5.586 124.222 118.700 -0.106 0.000 2.434 261 N HA 0.476 5.234 4.740 0.030 0.000 0.272 261 N C -0.922 174.633 175.510 0.076 0.000 1.040 261 N CA -0.273 52.777 53.050 -0.001 0.000 0.956 261 N CB 2.411 40.899 38.487 0.002 0.000 1.108 261 N HN 0.195 nan 8.380 nan 0.000 0.481 262 V N 2.382 122.381 119.914 0.141 0.000 2.495 262 V HA 0.459 4.597 4.120 0.030 0.000 0.298 262 V C -0.010 176.210 176.094 0.210 0.000 1.031 262 V CA -0.769 61.654 62.300 0.205 0.000 0.871 262 V CB 2.051 34.048 31.823 0.289 0.000 0.988 262 V HN 0.274 nan 8.190 nan 0.000 0.432 263 V N 4.792 124.832 119.914 0.210 0.000 2.525 263 V HA 0.471 4.609 4.120 0.030 0.000 0.299 263 V C -0.685 175.554 176.094 0.241 0.000 1.034 263 V CA -0.359 62.100 62.300 0.265 0.000 0.863 263 V CB 1.428 33.349 31.823 0.164 0.000 0.999 263 V HN 0.847 nan 8.190 nan 0.000 0.423 264 Y N 4.564 124.909 120.300 0.076 0.000 3.246 264 Y HA 0.654 5.227 4.550 0.039 0.000 0.313 264 Y C -0.246 175.302 175.900 -0.587 0.000 1.468 264 Y CA -0.692 57.267 58.100 -0.235 0.000 0.824 264 Y CB 0.989 39.386 38.460 -0.106 0.000 1.144 264 Y HN 0.322 nan 8.280 nan 0.000 0.790 265 K N 1.555 121.207 120.400 -1.246 0.000 2.378 265 K HA 0.261 4.599 4.320 0.030 0.000 0.252 265 K C -1.346 174.873 176.600 -0.634 0.000 0.931 265 K CA -0.705 54.959 56.287 -1.038 0.000 0.794 265 K CB 1.618 33.405 32.500 -1.188 0.000 1.181 265 K HN 0.516 nan 8.250 nan 0.000 0.425 269 Y N 2.373 122.746 120.300 0.121 0.000 2.242 269 Y HA 0.032 4.589 4.550 0.012 0.000 0.291 269 Y C 2.903 178.901 175.900 0.163 0.000 1.137 269 Y CA 1.808 59.977 58.100 0.114 0.000 1.181 269 Y CB -0.126 38.315 38.460 -0.031 0.000 0.989 269 Y HN 0.398 nan 8.280 nan 0.000 0.527 270 A N 0.289 123.290 122.820 0.301 0.000 1.873 270 A HA -0.142 4.196 4.320 0.030 0.000 0.215 270 A C 2.186 179.725 177.584 -0.075 0.000 1.186 270 A CA 1.603 53.689 52.037 0.081 0.000 0.616 270 A CB -1.111 17.971 19.000 0.137 0.000 0.823 270 A HN 0.449 nan 8.150 nan 0.000 0.442 271 L N -0.301 121.008 121.223 0.143 0.000 2.046 271 L HA -0.177 4.181 4.340 0.030 0.000 0.208 271 L C 2.799 179.737 176.870 0.114 0.000 1.077 271 L CA 1.581 56.510 54.840 0.147 0.000 0.747 271 L CB -0.677 41.574 42.059 0.319 0.000 0.896 271 L HN 0.314 nan 8.230 nan 0.000 0.432 272 S N -1.571 114.251 115.700 0.202 0.000 2.368 272 S HA -0.199 4.288 4.470 0.030 0.000 0.224 272 S C 1.963 176.712 174.600 0.248 0.000 1.029 272 S CA 0.860 59.143 58.200 0.137 0.000 0.988 272 S CB -0.491 62.850 63.200 0.234 0.000 0.838 272 S HN 0.483 nan 8.310 nan 0.000 0.462 273 H N 1.954 121.176 119.070 0.255 0.000 2.319 273 H HA -0.062 4.510 4.556 0.027 0.000 0.299 273 H C 2.276 177.813 175.328 0.349 0.000 1.092 273 H CA 1.728 57.989 56.048 0.354 0.000 1.302 273 H CB -0.481 29.529 29.762 0.413 0.000 1.373 273 H HN 0.367 nan 8.280 nan 0.000 0.497 274 A N 1.428 124.409 122.820 0.268 0.000 1.883 274 A HA -0.177 4.161 4.320 0.030 0.000 0.217 274 A C 2.623 180.305 177.584 0.162 0.000 1.186 274 A CA 1.647 53.850 52.037 0.278 0.000 0.624 274 A CB -1.008 18.085 19.000 0.154 0.000 0.822 274 A HN 0.442 nan 8.150 nan 0.000 0.444 275 L N -1.327 119.893 121.223 -0.006 0.000 1.970 275 L HA -0.128 4.230 4.340 0.030 0.000 0.212 275 L C 2.219 178.952 176.870 -0.229 0.000 1.071 275 L CA 2.199 56.922 54.840 -0.194 0.000 0.751 275 L CB -0.860 40.904 42.059 -0.491 0.000 0.889 275 L HN 0.351 nan 8.230 nan 0.000 0.432 276 F N -1.887 118.055 119.950 -0.013 0.000 2.293 276 F HA -0.161 4.384 4.527 0.029 0.000 0.300 276 F C 2.350 178.141 175.800 -0.014 0.000 1.086 276 F CA 1.417 59.381 58.000 -0.059 0.000 1.375 276 F CB -1.052 37.894 39.000 -0.091 0.000 1.045 276 F HN 0.175 nan 8.300 nan 0.000 0.516 277 Y N 0.336 120.615 120.300 -0.034 0.000 2.181 277 Y HA -0.208 4.359 4.550 0.028 0.000 0.288 277 Y C 2.327 178.250 175.900 0.038 0.000 1.146 277 Y CA 1.451 59.532 58.100 -0.031 0.000 1.164 277 Y CB -0.541 37.889 38.460 -0.049 0.000 0.982 277 Y HN -0.138 nan 8.280 nan 0.000 0.515 278 V N 0.596 120.635 119.914 0.209 0.000 2.295 278 V HA -0.338 3.800 4.120 0.030 0.000 0.246 278 V C 2.379 178.522 176.094 0.080 0.000 1.049 278 V CA 2.167 64.539 62.300 0.120 0.000 1.024 278 V CB -0.674 31.269 31.823 0.199 0.000 0.648 278 V HN 0.454 nan 8.190 nan 0.000 0.447 279 I N 1.201 121.852 120.570 0.135 0.000 2.423 279 I HA -0.237 3.951 4.170 0.030 0.000 0.254 279 I C 2.586 178.805 176.117 0.170 0.000 1.151 279 I CA 1.745 63.190 61.300 0.243 0.000 1.421 279 I CB -0.416 37.675 38.000 0.150 0.000 1.079 279 I HN 0.513 nan 8.210 nan 0.000 0.431 280 S N 0.843 116.548 115.700 0.008 0.000 2.469 280 S HA -0.220 4.268 4.470 0.030 0.000 0.238 280 S C 2.034 176.522 174.600 -0.188 0.000 0.998 280 S CA 0.873 59.031 58.200 -0.069 0.000 0.957 280 S CB -0.359 62.774 63.200 -0.113 0.000 0.764 280 S HN 0.342 nan 8.310 nan 0.000 0.514 281 R N 1.250 121.527 120.500 -0.373 0.000 2.127 281 R HA 0.014 4.372 4.340 0.030 0.000 0.238 281 R C 0.476 176.339 176.300 -0.729 0.000 1.134 281 R CA 1.406 57.102 56.100 -0.672 0.000 0.975 281 R CB -0.988 28.630 30.300 -1.137 0.000 0.865 281 R HN 0.532 nan 8.270 nan 0.000 0.447 282 F N 1.183 121.050 119.950 -0.137 0.000 2.873 282 F HA 0.282 4.826 4.527 0.028 0.000 0.289 282 F C 0.403 176.231 175.800 0.047 0.000 1.206 282 F CA -0.313 57.628 58.000 -0.098 0.000 1.401 282 F CB -0.368 38.525 39.000 -0.178 0.000 0.996 282 F HN -0.050 nan 8.300 nan 0.000 0.511 283 S N -0.115 115.644 115.700 0.097 0.000 2.584 283 S HA 0.780 5.268 4.470 0.030 0.000 0.273 283 S C 0.370 175.045 174.600 0.126 0.000 1.311 283 S CA -0.018 58.239 58.200 0.096 0.000 1.034 283 S CB 1.400 64.618 63.200 0.030 0.000 0.939 283 S HN 0.830 nan 8.310 nan 0.000 0.513 284 G N 1.793 110.660 108.800 0.112 0.000 2.619 284 G HA2 -0.102 3.876 3.960 0.030 0.000 0.686 284 G HA3 -0.102 3.876 3.960 0.030 0.000 0.686 284 G C -0.967 174.021 174.900 0.148 0.000 1.256 284 G CA -1.079 44.086 45.100 0.109 0.000 0.826 284 G HN 0.856 nan 8.290 nan 0.000 0.619 285 N N -1.264 117.516 118.700 0.135 0.000 2.441 285 N HA 0.281 5.039 4.740 0.030 0.000 0.251 285 N C 0.469 176.141 175.510 0.270 0.000 1.242 285 N CA 0.010 53.167 53.050 0.179 0.000 0.898 285 N CB 1.320 39.851 38.487 0.072 0.000 1.100 285 N HN 0.599 nan 8.380 nan 0.000 0.443 286 V N 3.093 123.168 119.914 0.268 0.000 2.288 286 V HA 0.069 4.207 4.120 0.030 0.000 0.266 286 V C 0.370 176.505 176.094 0.069 0.000 1.048 286 V CA -0.776 61.624 62.300 0.168 0.000 0.842 286 V CB 0.098 32.024 31.823 0.171 0.000 1.064 286 V HN 0.636 nan 8.190 nan 0.000 0.472 287 D N 4.419 124.737 120.400 -0.136 0.000 2.354 287 D HA 0.176 4.834 4.640 0.030 0.000 0.247 287 D C 1.184 177.302 176.300 -0.303 0.000 1.138 287 D CA -0.638 53.047 54.000 -0.525 0.000 0.958 287 D CB 2.162 42.516 40.800 -0.745 0.000 1.144 287 D HN 0.239 nan 8.370 nan 0.000 0.458 288 L N 0.012 121.053 121.223 -0.303 0.000 2.093 288 L HA -0.173 4.185 4.340 0.030 0.000 0.208 288 L C 1.872 178.644 176.870 -0.162 0.000 1.085 288 L CA 1.189 55.920 54.840 -0.183 0.000 0.755 288 L CB -0.414 41.549 42.059 -0.160 0.000 0.904 288 L HN 0.385 nan 8.230 nan 0.000 0.435 289 D N -0.479 119.809 120.400 -0.187 0.000 2.144 289 D HA -0.142 4.515 4.640 0.030 0.000 0.199 289 D C 2.162 178.353 176.300 -0.182 0.000 0.984 289 D CA 1.479 55.387 54.000 -0.153 0.000 0.834 289 D CB -0.149 40.564 40.800 -0.145 0.000 0.955 289 D HN 0.228 nan 8.370 nan 0.000 0.465 290 T N 1.346 115.742 114.554 -0.263 0.000 2.684 290 T HA -0.151 4.216 4.350 0.030 0.000 0.267 290 T C 1.884 176.230 174.700 -0.590 0.000 1.036 290 T CA 0.540 62.374 62.100 -0.443 0.000 1.148 290 T CB -0.323 68.280 68.868 -0.441 0.000 0.863 290 T HN 0.028 nan 8.240 nan 0.000 0.436 291 L N 1.324 122.352 121.223 -0.326 0.000 2.042 291 L HA -0.029 4.329 4.340 0.030 0.000 0.210 291 L C 2.429 179.268 176.870 -0.051 0.000 1.076 291 L CA 1.700 56.464 54.840 -0.127 0.000 0.749 291 L CB -0.545 41.522 42.059 0.015 0.000 0.893 291 L HN 0.109 nan 8.230 nan 0.000 0.432 292 R N -1.751 118.716 120.500 -0.054 0.000 2.091 292 R HA -0.231 4.127 4.340 0.030 0.000 0.238 292 R C 2.316 178.616 176.300 -0.000 0.000 1.136 292 R CA 1.571 57.666 56.100 -0.009 0.000 0.959 292 R CB -0.677 29.611 30.300 -0.019 0.000 0.856 292 R HN 0.537 nan 8.270 nan 0.000 0.437 293 H N -0.243 118.753 119.070 -0.124 0.000 2.326 293 H HA -0.143 4.431 4.556 0.030 0.000 0.301 293 H C 1.499 176.842 175.328 0.026 0.000 1.081 293 H CA 1.684 57.681 56.048 -0.085 0.000 1.334 293 H CB -0.129 29.546 29.762 -0.146 0.000 1.385 293 H HN 0.139 nan 8.280 nan 0.000 0.504 294 Y N 0.346 120.560 120.300 -0.143 0.000 2.165 294 Y HA -0.139 4.429 4.550 0.031 0.000 0.286 294 Y C 2.857 178.584 175.900 -0.289 0.000 1.155 294 Y CA 0.998 58.882 58.100 -0.359 0.000 1.164 294 Y CB -1.336 36.548 38.460 -0.960 0.000 0.978 294 Y HN 0.426 nan 8.280 nan 0.000 0.513 295 A N 0.039 122.889 122.820 0.049 0.000 1.902 295 A HA -0.158 4.180 4.320 0.030 0.000 0.217 295 A C 2.144 179.770 177.584 0.070 0.000 1.181 295 A CA 1.716 53.848 52.037 0.159 0.000 0.623 295 A CB -0.424 18.664 19.000 0.146 0.000 0.818 295 A HN 0.323 nan 8.150 nan 0.000 0.443 296 E N -0.785 119.397 120.200 -0.031 0.000 2.274 296 E HA -0.061 4.306 4.350 0.030 0.000 0.194 296 E C 1.509 178.015 176.600 -0.158 0.000 0.996 296 E CA 1.495 57.848 56.400 -0.079 0.000 0.840 296 E CB -0.151 29.493 29.700 -0.095 0.000 0.772 296 E HN 0.635 nan 8.360 nan 0.000 0.491 297 T N -1.217 113.182 114.554 -0.259 0.000 2.999 297 T HA 0.070 4.438 4.350 0.030 0.000 0.247 297 T C 0.610 175.037 174.700 -0.456 0.000 1.012 297 T CA 0.162 61.974 62.100 -0.479 0.000 1.048 297 T CB 0.164 68.505 68.868 -0.878 0.000 1.020 297 T HN 0.071 nan 8.240 nan 0.000 0.478 298 Y N 1.066 121.411 120.300 0.075 0.000 2.675 298 Y HA 0.719 5.288 4.550 0.031 0.000 0.248 298 Y C 0.391 176.484 175.900 0.322 0.000 1.161 298 Y CA -1.217 57.019 58.100 0.226 0.000 1.203 298 Y CB 0.654 39.317 38.460 0.339 0.000 1.262 298 Y HN 0.148 nan 8.280 nan 0.000 0.544 299 A N 0.329 123.359 122.820 0.350 0.000 2.414 299 A HA 0.582 4.920 4.320 0.030 0.000 0.306 299 A C -0.771 176.907 177.584 0.156 0.000 1.054 299 A CA -0.774 51.439 52.037 0.294 0.000 0.724 299 A CB 0.759 19.979 19.000 0.366 0.000 1.267 299 A HN 0.209 nan 8.150 nan 0.000 0.418 300 D N 1.234 121.702 120.400 0.112 0.000 2.369 300 D HA 0.082 4.740 4.640 0.030 0.000 0.241 300 D C 0.809 177.146 176.300 0.062 0.000 1.271 300 D CA -0.041 54.001 54.000 0.070 0.000 0.942 300 D CB 0.536 41.364 40.800 0.047 0.000 1.129 300 D HN 0.465 nan 8.370 nan 0.000 0.476 301 K N -0.389 120.036 120.400 0.042 0.000 2.063 301 K HA -0.103 4.235 4.320 0.030 0.000 0.208 301 K C 1.960 178.584 176.600 0.039 0.000 1.048 301 K CA 1.313 57.622 56.287 0.037 0.000 0.928 301 K CB -0.321 32.193 32.500 0.023 0.000 0.713 301 K HN 0.253 nan 8.250 nan 0.000 0.442 302 V N 1.136 121.069 119.914 0.032 0.000 2.307 302 V HA -0.234 3.904 4.120 0.030 0.000 0.245 302 V C 2.151 178.274 176.094 0.048 0.000 1.045 302 V CA 2.105 64.423 62.300 0.031 0.000 1.024 302 V CB -0.612 31.220 31.823 0.014 0.000 0.651 302 V HN 0.402 nan 8.190 nan 0.000 0.449 303 T N -0.286 114.303 114.554 0.058 0.000 2.746 303 T HA -0.231 4.137 4.350 0.030 0.000 0.267 303 T C 2.019 176.790 174.700 0.120 0.000 1.039 303 T CA 1.765 63.916 62.100 0.085 0.000 1.142 303 T CB -0.290 68.626 68.868 0.080 0.000 0.866 303 T HN 0.406 nan 8.240 nan 0.000 0.444 304 R N 1.089 121.661 120.500 0.119 0.000 2.096 304 R HA -0.125 4.233 4.340 0.030 0.000 0.240 304 R C 2.551 178.907 176.300 0.094 0.000 1.139 304 R CA 1.682 57.853 56.100 0.119 0.000 0.952 304 R CB -0.495 29.858 30.300 0.087 0.000 0.854 304 R HN 0.381 nan 8.270 nan 0.000 0.436 305 A N 1.091 123.954 122.820 0.072 0.000 1.898 305 A HA -0.103 4.235 4.320 0.030 0.000 0.216 305 A C 2.117 179.744 177.584 0.071 0.000 1.181 305 A CA 1.180 53.253 52.037 0.061 0.000 0.620 305 A CB -0.342 18.684 19.000 0.044 0.000 0.819 305 A HN 0.304 nan 8.150 nan 0.000 0.442 306 I N 0.000 120.617 120.570 0.078 0.000 2.202 306 I HA -0.198 3.990 4.170 0.030 0.000 0.242 306 I C 2.449 178.638 176.117 0.119 0.000 1.091 306 I CA 1.191 62.543 61.300 0.088 0.000 1.368 306 I CB -1.199 36.845 38.000 0.073 0.000 1.058 306 I HN 0.301 nan 8.210 nan 0.000 0.410 307 I N 0.909 121.559 120.570 0.134 0.000 2.127 307 I HA -0.307 3.881 4.170 0.030 0.000 0.241 307 I C 2.466 178.659 176.117 0.127 0.000 1.075 307 I CA 1.550 62.944 61.300 0.157 0.000 1.334 307 I CB -0.407 37.719 38.000 0.209 0.000 1.040 307 I HN 0.269 nan 8.210 nan 0.000 0.405 308 E N 0.453 120.716 120.200 0.105 0.000 2.153 308 E HA -0.256 4.112 4.350 0.030 0.000 0.194 308 E C 1.817 178.460 176.600 0.072 0.000 0.988 308 E CA 1.393 57.838 56.400 0.076 0.000 0.811 308 E CB -0.246 29.489 29.700 0.059 0.000 0.746 308 E HN 0.425 nan 8.360 nan 0.000 0.466 309 N N 0.925 119.675 118.700 0.083 0.000 2.084 309 N HA -0.185 4.573 4.740 0.030 0.000 0.190 309 N C 1.664 177.240 175.510 0.111 0.000 1.030 309 N CA 1.256 54.359 53.050 0.088 0.000 0.849 309 N CB 0.142 38.684 38.487 0.092 0.000 1.012 309 N HN 0.057 nan 8.380 nan 0.000 0.423 310 E N -0.084 120.201 120.200 0.142 0.000 2.106 310 E HA -0.089 4.279 4.350 0.030 0.000 0.192 310 E C 2.129 178.793 176.600 0.107 0.000 0.984 310 E CA 0.721 57.223 56.400 0.169 0.000 0.806 310 E CB -0.417 29.412 29.700 0.214 0.000 0.750 310 E HN 0.260 nan 8.360 nan 0.000 0.458 311 V N 2.297 122.260 119.914 0.083 0.000 2.343 311 V HA -0.228 3.910 4.120 0.030 0.000 0.247 311 V C 1.813 177.925 176.094 0.030 0.000 1.051 311 V CA 1.887 64.213 62.300 0.042 0.000 1.036 311 V CB -0.506 31.335 31.823 0.030 0.000 0.654 311 V HN 0.096 nan 8.190 nan 0.000 0.451 312 D N 0.103 120.525 120.400 0.038 0.000 2.133 312 D HA -0.172 4.486 4.640 0.030 0.000 0.195 312 D C 2.253 178.570 176.300 0.028 0.000 0.997 312 D CA 1.293 55.308 54.000 0.025 0.000 0.840 312 D CB -0.188 40.630 40.800 0.029 0.000 0.947 312 D HN 0.432 nan 8.370 nan 0.000 0.452 313 K N 0.118 120.553 120.400 0.059 0.000 2.025 313 K HA -0.036 4.302 4.320 0.030 0.000 0.207 313 K C 2.357 179.036 176.600 0.131 0.000 1.049 313 K CA 0.595 56.933 56.287 0.084 0.000 0.933 313 K CB -0.110 32.458 32.500 0.113 0.000 0.714 313 K HN 0.181 nan 8.250 nan 0.000 0.438 314 I N 1.460 122.082 120.570 0.086 0.000 2.208 314 I HA -0.261 3.927 4.170 0.030 0.000 0.245 314 I C 1.863 178.028 176.117 0.079 0.000 1.097 314 I CA 1.401 62.741 61.300 0.067 0.000 1.363 314 I CB -0.269 37.706 38.000 -0.041 0.000 1.051 314 I HN 0.208 nan 8.210 nan 0.000 0.413 315 E N 0.789 121.001 120.200 0.018 0.000 2.409 315 E HA -0.162 4.206 4.350 0.030 0.000 0.198 315 E C 1.853 178.432 176.600 -0.034 0.000 1.024 315 E CA 0.454 56.845 56.400 -0.016 0.000 0.861 315 E CB 0.033 29.715 29.700 -0.030 0.000 0.788 315 E HN 0.472 nan 8.360 nan 0.000 0.521 316 K N 0.040 120.399 120.400 -0.068 0.000 2.283 316 K HA -0.070 4.268 4.320 0.030 0.000 0.202 316 K C 0.094 176.530 176.600 -0.273 0.000 1.048 316 K CA 0.707 56.864 56.287 -0.216 0.000 0.948 316 K CB 0.078 32.362 32.500 -0.360 0.000 0.742 316 K HN 0.097 nan 8.250 nan 0.000 0.458 317 Y N 1.458 121.723 120.300 -0.058 0.000 2.352 317 Y HA 0.139 4.707 4.550 0.030 0.000 0.326 317 Y C 0.928 176.800 175.900 -0.047 0.000 1.166 317 Y CA -0.731 57.344 58.100 -0.041 0.000 1.182 317 Y CB 0.866 39.273 38.460 -0.087 0.000 1.216 317 Y HN -0.083 nan 8.280 nan 0.000 0.474 321 S N -1.028 114.767 115.700 0.158 0.000 2.503 321 S HA 0.112 4.600 4.470 0.030 0.000 0.217 321 S C 0.630 175.315 174.600 0.142 0.000 0.999 321 S CA 0.901 59.202 58.200 0.168 0.000 0.914 321 S CB -0.099 63.167 63.200 0.110 0.000 0.782 321 S HN 0.794 nan 8.310 nan 0.000 0.520 322 E N 2.158 122.426 120.200 0.112 0.000 2.283 322 E HA 0.242 4.610 4.350 0.030 0.000 0.278 322 E C -0.830 175.844 176.600 0.123 0.000 1.027 322 E CA -0.613 55.823 56.400 0.060 0.000 0.843 322 E CB 0.660 30.384 29.700 0.039 0.000 1.062 322 E HN 0.292 nan 8.360 nan 0.000 0.401 323 R N 2.326 122.848 120.500 0.037 0.000 2.421 323 R HA 0.165 4.523 4.340 0.030 0.000 0.305 323 R C 0.108 176.562 176.300 0.256 0.000 1.039 323 R CA 0.122 56.301 56.100 0.132 0.000 1.003 323 R CB 0.430 30.655 30.300 -0.126 0.000 0.959 323 R HN 0.322 nan 8.270 nan 0.000 0.427 324 K N 3.319 123.955 120.400 0.393 0.000 2.426 324 K HA 0.330 4.668 4.320 0.030 0.000 0.251 324 K C -0.100 176.703 176.600 0.337 0.000 0.941 324 K CA -0.945 55.548 56.287 0.342 0.000 0.808 324 K CB 2.135 34.768 32.500 0.222 0.000 1.265 324 K HN 0.366 nan 8.250 nan 0.000 0.432 325 L N 3.325 124.622 121.223 0.124 0.000 2.485 325 L HA 0.010 4.367 4.340 0.030 0.000 0.275 325 L C 2.085 178.968 176.870 0.022 0.000 1.207 325 L CA -0.043 54.739 54.840 -0.097 0.000 0.855 325 L CB 0.086 42.031 42.059 -0.191 0.000 1.114 325 L HN 0.528 nan 8.230 nan 0.000 0.485 326 L N 2.709 123.920 121.223 -0.019 0.000 2.051 326 L HA -0.249 4.109 4.340 0.030 0.000 0.214 326 L C 2.376 179.151 176.870 -0.157 0.000 1.076 326 L CA 1.815 56.602 54.840 -0.089 0.000 0.758 326 L CB -0.712 41.261 42.059 -0.142 0.000 0.890 326 L HN 0.988 nan 8.230 nan 0.000 0.433 327 G N -0.712 108.025 108.800 -0.105 0.000 2.462 327 G HA2 -0.232 3.746 3.960 0.030 0.000 0.220 327 G HA3 -0.232 3.746 3.960 0.030 0.000 0.220 327 G C 1.359 176.208 174.900 -0.084 0.000 1.121 327 G CA 0.643 45.691 45.100 -0.086 0.000 0.758 327 G HN 0.498 nan 8.290 nan 0.000 0.559 328 E N -0.776 119.380 120.200 -0.074 0.000 2.150 328 E HA -0.046 4.322 4.350 0.030 0.000 0.193 328 E C 0.418 176.871 176.600 -0.246 0.000 0.985 328 E CA 0.318 56.636 56.400 -0.136 0.000 0.814 328 E CB -0.068 29.545 29.700 -0.144 0.000 0.752 328 E HN 0.571 nan 8.360 nan 0.000 0.466 332 V N -0.823 119.106 119.914 0.025 0.000 3.133 332 V HA 0.397 4.535 4.120 0.030 0.000 0.305 332 V C 0.642 176.744 176.094 0.013 0.000 1.084 332 V CA -0.434 61.876 62.300 0.017 0.000 1.089 332 V CB 0.941 32.779 31.823 0.024 0.000 1.073 332 V HN 0.742 nan 8.190 nan 0.000 0.477 333 E N 1.724 121.927 120.200 0.006 0.000 2.392 333 E HA 0.498 4.866 4.350 0.030 0.000 0.264 333 E C 0.324 176.930 176.600 0.010 0.000 1.024 333 E CA 1.363 57.766 56.400 0.005 0.000 0.903 333 E CB 0.236 29.936 29.700 0.000 0.000 0.963 333 E HN 1.901 nan 8.360 nan 0.000 0.432 334 G N 3.114 111.919 108.800 0.010 0.000 2.655 334 G HA2 -0.142 3.836 3.960 0.030 0.000 0.680 334 G HA3 -0.142 3.836 3.960 0.030 0.000 0.680 334 G C -0.774 174.135 174.900 0.016 0.000 1.302 334 G CA -0.357 44.749 45.100 0.011 0.000 0.872 334 G HN 0.714 nan 8.290 nan 0.000 0.540 335 K N -0.055 120.354 120.400 0.015 0.000 2.140 335 K HA 0.676 5.014 4.320 0.030 0.000 0.237 335 K C 0.735 177.350 176.600 0.025 0.000 1.045 335 K CA -0.049 56.249 56.287 0.018 0.000 0.896 335 K CB 0.693 33.201 32.500 0.014 0.000 1.122 335 K HN 1.426 nan 8.250 nan 0.000 0.503 342 L N 3.351 124.501 121.223 -0.121 0.000 1.976 342 L HA -0.131 4.227 4.340 0.030 0.000 0.209 342 L C 1.825 178.570 176.870 -0.210 0.000 1.071 342 L CA 2.519 57.213 54.840 -0.243 0.000 0.746 342 L CB -0.611 41.149 42.059 -0.499 0.000 0.890 342 L HN 0.676 nan 8.230 nan 0.000 0.432 343 Y N -0.558 119.707 120.300 -0.058 0.000 2.337 343 Y HA 0.108 4.676 4.550 0.029 0.000 0.293 343 Y C 2.466 178.321 175.900 -0.075 0.000 1.123 343 Y CA 0.838 58.900 58.100 -0.062 0.000 1.201 343 Y CB -0.897 37.517 38.460 -0.078 0.000 1.011 343 Y HN 0.283 nan 8.280 nan 0.000 0.545 344 A N -1.015 121.813 122.820 0.012 0.000 2.121 344 A HA -0.147 4.191 4.320 0.030 0.000 0.218 344 A C 1.232 178.647 177.584 -0.280 0.000 1.154 344 A CA 1.339 53.289 52.037 -0.145 0.000 0.679 344 A CB -0.594 18.266 19.000 -0.233 0.000 0.795 344 A HN 0.462 nan 8.150 nan 0.000 0.458 345 H N -1.096 117.950 119.070 -0.042 0.000 2.487 345 H HA 0.274 4.848 4.556 0.029 0.000 0.290 345 H C 1.460 176.806 175.328 0.030 0.000 1.081 345 H CA 0.215 56.240 56.048 -0.038 0.000 1.116 345 H CB -0.200 29.483 29.762 -0.132 0.000 1.560 345 H HN 0.545 nan 8.280 nan 0.000 0.548 346 G N 0.937 109.809 108.800 0.119 0.000 2.283 346 G HA2 -0.289 3.689 3.960 0.030 0.000 0.280 346 G HA3 -0.289 3.689 3.960 0.030 0.000 0.280 346 G C 1.251 176.218 174.900 0.112 0.000 1.029 346 G CA 0.683 45.856 45.100 0.122 0.000 0.840 346 G HN 0.850 nan 8.290 nan 0.000 0.505 347 G N -2.543 106.299 108.800 0.070 0.000 2.157 347 G HA2 -0.051 3.927 3.960 0.030 0.000 0.239 347 G HA3 -0.051 3.927 3.960 0.030 0.000 0.239 347 G C 0.321 175.353 174.900 0.220 0.000 0.982 347 G CA 0.495 45.648 45.100 0.088 0.000 0.650 347 G HN 1.273 nan 8.290 nan 0.000 0.527 348 L N 2.265 123.604 121.223 0.193 0.000 3.030 348 L HA 0.371 4.729 4.340 0.030 0.000 0.252 348 L C -1.735 175.203 176.870 0.114 0.000 1.316 348 L CA -2.412 52.548 54.840 0.200 0.000 0.975 348 L CB 0.556 42.731 42.059 0.194 0.000 1.357 348 L HN 0.036 nan 8.230 nan 0.000 0.534 349 P HA -0.013 nan 4.420 nan 0.000 0.268 349 P C 0.331 177.616 177.300 -0.024 0.000 1.205 349 P CA -0.020 63.011 63.100 -0.114 0.000 0.771 349 P CB 0.758 32.425 31.700 -0.055 0.000 0.858 350 Y N 1.842 121.990 120.300 -0.253 0.000 2.352 350 Y HA -0.025 4.543 4.550 0.030 0.000 0.292 350 Y C 2.549 178.367 175.900 -0.136 0.000 1.136 350 Y CA 0.915 58.901 58.100 -0.190 0.000 1.227 350 Y CB -1.785 36.558 38.460 -0.194 0.000 0.991 350 Y HN 0.412 nan 8.280 nan 0.000 0.545 351 A N -0.893 121.943 122.820 0.028 0.000 2.238 351 A HA 0.356 4.694 4.320 0.030 0.000 0.210 351 A C 2.164 179.692 177.584 -0.094 0.000 1.179 351 A CA 0.941 52.957 52.037 -0.036 0.000 0.827 351 A CB -0.619 18.366 19.000 -0.024 0.000 0.856 351 A HN 0.370 nan 8.150 nan 0.000 0.488 352 G N -1.561 107.194 108.800 -0.076 0.000 3.342 352 G HA2 0.379 4.357 3.960 0.030 0.000 0.252 352 G HA3 0.379 4.357 3.960 0.030 0.000 0.252 352 G C 0.038 174.957 174.900 0.032 0.000 1.011 352 G CA 0.385 45.441 45.100 -0.073 0.000 0.869 352 G HN 0.242 nan 8.290 nan 0.000 0.514 353 T N 0.816 115.375 114.554 0.009 0.000 2.841 353 T HA 0.506 4.874 4.350 0.030 0.000 0.285 353 T C -1.170 173.500 174.700 -0.050 0.000 0.991 353 T CA -0.357 61.818 62.100 0.124 0.000 0.966 353 T CB 1.558 70.540 68.868 0.189 0.000 0.962 353 T HN 0.110 nan 8.240 nan 0.000 0.438 354 Y N 1.219 121.621 120.300 0.171 0.000 2.316 354 Y HA 0.637 5.204 4.550 0.029 0.000 0.324 354 Y C 0.433 176.432 175.900 0.164 0.000 1.267 354 Y CA -0.655 57.545 58.100 0.166 0.000 1.311 354 Y CB 1.048 39.616 38.460 0.180 0.000 1.267 354 Y HN 0.407 nan 8.280 nan 0.000 0.516 355 V N 3.455 123.575 119.914 0.343 0.000 2.876 355 V HA 0.741 4.878 4.120 0.030 0.000 0.312 355 V C -1.777 174.512 176.094 0.326 0.000 1.085 355 V CA -0.715 61.701 62.300 0.194 0.000 0.945 355 V CB 1.936 33.736 31.823 -0.038 0.000 1.017 355 V HN 0.757 nan 8.190 nan 0.000 0.428 356 Y N 2.457 122.823 120.300 0.110 0.000 2.677 356 Y HA 0.658 5.226 4.550 0.029 0.000 0.334 356 Y C -1.298 174.683 175.900 0.134 0.000 1.196 356 Y CA -1.275 56.897 58.100 0.120 0.000 1.059 356 Y CB 1.410 39.938 38.460 0.114 0.000 1.315 356 Y HN 0.620 nan 8.280 nan 0.000 0.455 357 K N 1.804 122.330 120.400 0.210 0.000 2.244 357 K HA 0.540 4.878 4.320 0.030 0.000 0.260 357 K C -1.598 175.165 176.600 0.272 0.000 0.951 357 K CA -0.521 55.843 56.287 0.129 0.000 0.826 357 K CB 1.827 34.370 32.500 0.072 0.000 1.108 357 K HN 0.908 nan 8.250 nan 0.000 0.433 358 E N 3.398 123.771 120.200 0.288 0.000 2.290 358 E HA 0.174 4.542 4.350 0.030 0.000 0.274 358 E C -1.325 175.404 176.600 0.215 0.000 0.889 358 E CA -0.552 56.013 56.400 0.274 0.000 0.760 358 E CB 1.103 31.003 29.700 0.333 0.000 1.206 358 E HN 0.542 nan 8.360 nan 0.000 0.419 359 K N 3.833 124.311 120.400 0.130 0.000 3.490 359 K HA -0.247 4.091 4.320 0.030 0.000 0.273 359 K C -0.818 175.824 176.600 0.070 0.000 0.916 359 K CA 1.052 57.394 56.287 0.092 0.000 0.718 359 K CB -1.124 31.433 32.500 0.096 0.000 1.477 359 K HN 0.816 nan 8.250 nan 0.000 0.452 360 D N -1.927 118.498 120.400 0.042 0.000 3.028 360 D HA -0.168 4.490 4.640 0.030 0.000 0.207 360 D C -0.378 175.891 176.300 -0.051 0.000 1.100 360 D CA 1.608 55.606 54.000 -0.002 0.000 0.995 360 D CB -0.444 40.351 40.800 -0.009 0.000 1.108 360 D HN 0.561 nan 8.370 nan 0.000 0.421 361 K N 0.049 120.409 120.400 -0.066 0.000 2.371 361 K HA 0.626 4.964 4.320 0.030 0.000 0.251 361 K C -0.345 176.046 176.600 -0.347 0.000 0.934 361 K CA -0.791 55.337 56.287 -0.265 0.000 0.798 361 K CB 3.119 35.349 32.500 -0.450 0.000 1.204 361 K HN -0.214 nan 8.250 nan 0.000 0.427 362 V N 3.169 122.833 119.914 -0.417 0.000 2.439 362 V HA 0.301 4.439 4.120 0.030 0.000 0.282 362 V C -0.922 174.798 176.094 -0.625 0.000 1.039 362 V CA -0.511 61.555 62.300 -0.391 0.000 0.913 362 V CB 0.267 31.941 31.823 -0.248 0.000 0.983 362 V HN 0.564 nan 8.190 nan 0.000 0.460 363 Y N 2.874 122.859 120.300 -0.524 0.000 2.468 363 Y HA 0.689 5.257 4.550 0.030 0.000 0.342 363 Y C 0.145 175.829 175.900 -0.360 0.000 1.021 363 Y CA -0.932 56.858 58.100 -0.517 0.000 1.079 363 Y CB 2.175 40.120 38.460 -0.858 0.000 1.226 363 Y HN 0.507 nan 8.280 nan 0.000 0.460 364 V N -0.541 119.369 119.914 -0.006 0.000 2.628 364 V HA 0.909 5.047 4.120 0.030 0.000 0.306 364 V C -0.513 175.626 176.094 0.075 0.000 1.045 364 V CA -0.505 61.819 62.300 0.040 0.000 0.905 364 V CB 1.456 33.280 31.823 0.002 0.000 0.997 364 V HN 0.811 nan 8.190 nan 0.000 0.436 365 T N 1.981 116.612 114.554 0.128 0.000 2.932 365 T HA 0.549 4.917 4.350 0.030 0.000 0.318 365 T C -0.350 174.458 174.700 0.181 0.000 1.265 365 T CA -0.226 61.933 62.100 0.098 0.000 1.036 365 T CB 1.535 70.545 68.868 0.236 0.000 1.209 365 T HN 0.531 nan 8.240 nan 0.000 0.484 366 Y N 2.831 123.279 120.300 0.245 0.000 2.516 366 Y HA 0.259 4.827 4.550 0.029 0.000 0.291 366 Y C 2.224 178.329 175.900 0.343 0.000 1.131 366 Y CA 0.509 58.761 58.100 0.253 0.000 1.281 366 Y CB -0.847 37.718 38.460 0.175 0.000 1.013 366 Y HN 1.085 nan 8.280 nan 0.000 0.554 367 G N 1.495 110.516 108.800 0.370 0.000 2.672 367 G HA2 -0.466 3.512 3.960 0.030 0.000 0.324 367 G HA3 -0.466 3.512 3.960 0.030 0.000 0.324 367 G C 0.815 175.829 174.900 0.191 0.000 1.286 367 G CA 1.004 46.202 45.100 0.163 0.000 1.004 367 G HN 0.441 nan 8.290 nan 0.000 0.548 368 D N 0.592 121.089 120.400 0.162 0.000 2.363 368 D HA 0.079 4.737 4.640 0.030 0.000 0.226 368 D C 1.592 177.996 176.300 0.173 0.000 1.020 368 D CA 1.010 55.091 54.000 0.135 0.000 0.892 368 D CB 0.061 40.911 40.800 0.083 0.000 0.900 368 D HN 0.463 nan 8.370 nan 0.000 0.531 369 K N 0.084 120.632 120.400 0.248 0.000 2.374 369 K HA 0.184 4.522 4.320 0.030 0.000 0.196 369 K C 1.721 178.356 176.600 0.059 0.000 1.023 369 K CA -0.279 56.093 56.287 0.143 0.000 1.103 369 K CB 0.487 33.066 32.500 0.132 0.000 0.848 369 K HN 0.263 nan 8.250 nan 0.000 0.528 370 I N 1.736 122.378 120.570 0.121 0.000 2.335 370 I HA -0.295 3.893 4.170 0.030 0.000 0.251 370 I C 1.092 177.229 176.117 0.034 0.000 1.129 370 I CA 1.553 62.908 61.300 0.091 0.000 1.402 370 I CB 0.181 38.302 38.000 0.202 0.000 1.069 370 I HN 0.063 nan 8.210 nan 0.000 0.424 371 D N 0.724 121.145 120.400 0.035 0.000 2.144 371 D HA -0.211 4.447 4.640 0.030 0.000 0.199 371 D C 2.064 178.344 176.300 -0.034 0.000 0.984 371 D CA 1.291 55.301 54.000 0.016 0.000 0.834 371 D CB -0.181 40.632 40.800 0.021 0.000 0.955 371 D HN 0.487 nan 8.370 nan 0.000 0.465 372 E N -0.107 120.060 120.200 -0.054 0.000 2.150 372 E HA -0.103 4.265 4.350 0.030 0.000 0.193 372 E C 2.065 178.569 176.600 -0.160 0.000 0.985 372 E CA 0.299 56.647 56.400 -0.088 0.000 0.814 372 E CB 0.169 29.823 29.700 -0.077 0.000 0.752 372 E HN 0.210 nan 8.360 nan 0.000 0.466 373 I N 1.167 121.596 120.570 -0.234 0.000 2.202 373 I HA -0.220 3.968 4.170 0.030 0.000 0.242 373 I C 2.444 178.367 176.117 -0.324 0.000 1.091 373 I CA 1.335 62.406 61.300 -0.381 0.000 1.368 373 I CB -1.011 36.566 38.000 -0.705 0.000 1.058 373 I HN 0.186 nan 8.210 nan 0.000 0.410 374 E N 1.236 121.309 120.200 -0.212 0.000 2.085 374 E HA -0.284 4.083 4.350 0.030 0.000 0.194 374 E C 2.390 178.874 176.600 -0.193 0.000 0.994 374 E CA 1.236 57.504 56.400 -0.221 0.000 0.801 374 E CB -0.098 29.602 29.700 0.001 0.000 0.743 374 E HN 0.283 nan 8.360 nan 0.000 0.453 375 R N 0.280 120.702 120.500 -0.130 0.000 2.139 375 R HA -0.205 4.153 4.340 0.030 0.000 0.243 375 R C 1.875 178.107 176.300 -0.113 0.000 1.145 375 R CA 1.962 58.001 56.100 -0.100 0.000 0.976 375 R CB -0.030 30.226 30.300 -0.074 0.000 0.866 375 R HN 0.313 nan 8.270 nan 0.000 0.449 376 Q N -0.088 119.617 119.800 -0.160 0.000 2.408 376 Q HA 0.146 4.504 4.340 0.030 0.000 0.205 376 Q C 0.633 176.562 176.000 -0.118 0.000 0.919 376 Q CA -0.132 55.586 55.803 -0.142 0.000 0.932 376 Q CB 0.349 28.967 28.738 -0.201 0.000 1.058 376 Q HN 0.356 nan 8.270 nan 0.000 0.517 377 I N 0.000 120.453 120.570 -0.195 0.000 2.984 377 I HA 0.000 4.188 4.170 0.030 0.000 0.288 377 I CA 0.000 61.226 61.300 -0.124 0.000 1.566 377 I CB 0.000 37.800 38.000 -0.332 0.000 1.214 377 I HN 0.000 nan 8.210 nan 0.000 0.494