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 1yxu_1_C DATA FIRST_RESID 34 DATA SEQUENCE LESQYQVGPL LGSGGFGSVY SGIRVSDNLP VAIKHVEKDR ISDWGELPNG DATA SEQUENCE TRVPMEVVLL KKVSSGFSGV IRLLDWFERP DSFVLILERP EPVQDLFDFI DATA SEQUENCE TERGALQEEL ARSFFWQVLE AVRHCHNCGV LHRDIKDENI LIDLNRGELK DATA SEQUENCE LIDFGSGALL KDTVYTDFDG TRVYSPPEWI RYHRYHGRSA AVWSLGILLY DATA SEQUENCE DMVCGDIPFE HDEEIIRGQV FFRQRVSSEC QHLIRWCLAL RPSDRPTFEE DATA SEQUENCE IQNHPWMQDV LLPQETAEIH LH 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.781 176.870 -0.148 0.000 1.165 34 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 34 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 35 E N -0.123 119.882 120.200 -0.326 0.000 2.478 35 E HA -0.032 4.318 4.350 0.001 0.000 0.194 35 E C 1.137 177.667 176.600 -0.117 0.000 1.045 35 E CA 1.173 57.331 56.400 -0.403 0.000 0.868 35 E CB 0.283 29.696 29.700 -0.477 0.000 0.885 35 E HN 0.549 nan 8.360 nan 0.000 0.505 36 S N 1.172 116.810 115.700 -0.102 0.000 2.440 36 S HA -0.206 4.265 4.470 0.001 0.000 0.238 36 S C 1.572 176.122 174.600 -0.083 0.000 1.010 36 S CA 1.468 59.626 58.200 -0.070 0.000 0.972 36 S CB -0.343 62.820 63.200 -0.062 0.000 0.774 36 S HN 0.573 nan 8.310 nan 0.000 0.501 37 Q N -0.299 119.412 119.800 -0.147 0.000 2.294 37 Q HA 0.281 4.622 4.340 0.001 0.000 0.256 37 Q C -1.213 174.466 176.000 -0.535 0.000 0.907 37 Q CA -0.112 55.522 55.803 -0.282 0.000 0.954 37 Q CB -0.455 28.097 28.738 -0.310 0.000 1.102 37 Q HN 0.555 nan 8.270 nan 0.000 0.429 38 Y N 0.086 120.365 120.300 -0.035 0.000 2.330 38 Y HA 0.274 4.825 4.550 0.001 0.000 0.324 38 Y C -0.682 175.203 175.900 -0.025 0.000 1.093 38 Y CA -0.997 57.092 58.100 -0.019 0.000 1.103 38 Y CB 1.928 40.374 38.460 -0.023 0.000 1.183 38 Y HN 0.176 nan 8.280 nan 0.000 0.433 39 Q N 2.695 122.570 119.800 0.125 0.000 2.294 39 Q HA 0.521 4.862 4.340 0.001 0.000 0.257 39 Q C -0.821 175.230 176.000 0.085 0.000 0.955 39 Q CA -0.491 55.355 55.803 0.072 0.000 0.936 39 Q CB 1.086 29.853 28.738 0.049 0.000 1.188 39 Q HN 0.520 nan 8.270 nan 0.000 0.420 40 V N 2.899 122.842 119.914 0.047 0.000 2.607 40 V HA 0.644 4.764 4.120 0.001 0.000 0.289 40 V C 0.677 176.806 176.094 0.059 0.000 1.053 40 V CA -0.163 62.158 62.300 0.035 0.000 0.996 40 V CB 1.371 33.157 31.823 -0.062 0.000 0.995 40 V HN 0.920 nan 8.190 nan 0.000 0.476 41 G N 3.680 112.548 108.800 0.112 0.000 3.105 41 G HA2 0.682 4.643 3.960 0.001 0.000 0.277 41 G HA3 0.682 4.643 3.960 0.001 0.000 0.277 41 G C -3.122 171.899 174.900 0.201 0.000 1.375 41 G CA -1.709 43.467 45.100 0.127 0.000 0.962 41 G HN 0.523 nan 8.290 nan 0.000 0.541 42 P HA 0.077 nan 4.420 nan 0.000 0.266 42 P C -0.117 177.239 177.300 0.094 0.000 1.180 42 P CA -0.153 63.017 63.100 0.116 0.000 0.765 42 P CB 0.446 32.186 31.700 0.066 0.000 0.806 43 L N 3.877 125.086 121.223 -0.024 0.000 2.410 43 L HA 0.062 4.402 4.340 0.001 0.000 0.273 43 L C 0.610 177.399 176.870 -0.135 0.000 1.144 43 L CA 0.577 55.234 54.840 -0.305 0.000 0.863 43 L CB -0.225 41.604 42.059 -0.383 0.000 1.140 43 L HN 0.346 nan 8.230 nan 0.000 0.463 44 L N 4.470 125.627 121.223 -0.110 0.000 2.221 44 L HA 0.423 4.764 4.340 0.001 0.000 0.202 44 L C 1.112 177.986 176.870 0.007 0.000 1.074 44 L CA 0.511 55.339 54.840 -0.021 0.000 0.795 44 L CB -0.430 41.636 42.059 0.012 0.000 0.960 44 L HN 0.808 nan 8.230 nan 0.000 0.458 45 G N -1.517 107.302 108.800 0.032 0.000 2.708 45 G HA2 0.534 4.495 3.960 0.001 0.000 0.289 45 G HA3 0.534 4.495 3.960 0.001 0.000 0.289 45 G C -1.534 173.417 174.900 0.084 0.000 1.416 45 G CA -0.249 44.946 45.100 0.157 0.000 0.829 45 G HN -0.190 nan 8.290 nan 0.000 0.480 46 S N -1.190 114.523 115.700 0.022 0.000 2.599 46 S HA 0.703 5.174 4.470 0.001 0.000 0.269 46 S C 0.064 174.358 174.600 -0.511 0.000 1.135 46 S CA 0.310 58.302 58.200 -0.346 0.000 1.027 46 S CB 0.619 63.696 63.200 -0.205 0.000 1.129 46 S HN 1.804 nan 8.310 nan 0.000 0.458 47 G N 2.101 110.186 108.800 -1.191 0.000 2.896 47 G HA2 0.536 4.497 3.960 0.001 0.000 0.247 47 G HA3 0.536 4.497 3.960 0.001 0.000 0.247 47 G C 0.725 175.260 174.900 -0.607 0.000 1.187 47 G CA 0.165 44.838 45.100 -0.711 0.000 0.837 47 G HN 0.948 nan 8.290 nan 0.000 0.559 48 G N -0.275 108.367 108.800 -0.264 0.000 2.744 48 G HA2 0.196 4.156 3.960 0.001 0.000 0.211 48 G HA3 0.196 4.156 3.960 0.001 0.000 0.211 48 G C 1.214 176.054 174.900 -0.100 0.000 1.143 48 G CA 1.256 46.269 45.100 -0.145 0.000 0.788 48 G HN 0.590 nan 8.290 nan 0.000 0.534 49 F N -0.620 119.285 119.950 -0.075 0.000 2.776 49 F HA 0.494 5.022 4.527 0.001 0.000 0.300 49 F C 1.237 177.015 175.800 -0.038 0.000 1.116 49 F CA -0.283 57.675 58.000 -0.069 0.000 1.375 49 F CB -0.004 38.955 39.000 -0.068 0.000 1.109 49 F HN 0.293 nan 8.300 nan 0.000 0.585 50 G N 0.579 109.089 108.800 -0.483 0.000 2.460 50 G HA2 0.037 3.998 3.960 0.001 0.000 0.207 50 G HA3 0.037 3.998 3.960 0.001 0.000 0.207 50 G C -0.894 173.788 174.900 -0.365 0.000 1.170 50 G CA -0.385 44.552 45.100 -0.271 0.000 1.151 50 G HN 0.461 nan 8.290 nan 0.000 0.575 51 S N -0.399 115.261 115.700 -0.066 0.000 2.647 51 S HA 0.641 5.112 4.470 0.001 0.000 0.300 51 S C -0.518 174.158 174.600 0.128 0.000 1.129 51 S CA -0.410 57.762 58.200 -0.047 0.000 1.029 51 S CB 2.025 65.206 63.200 -0.033 0.000 1.007 51 S HN 1.237 nan 8.310 nan 0.000 0.484 52 V N 4.127 124.094 119.914 0.088 0.000 2.384 52 V HA 0.480 4.600 4.120 0.001 0.000 0.287 52 V C -1.148 174.935 176.094 -0.018 0.000 1.020 52 V CA -0.583 61.812 62.300 0.157 0.000 0.850 52 V CB 0.410 32.351 31.823 0.196 0.000 0.987 52 V HN 0.818 nan 8.190 nan 0.000 0.436 53 Y N 1.573 121.949 120.300 0.126 0.000 2.534 53 Y HA 0.537 5.087 4.550 0.001 0.000 0.329 53 Y C 0.825 176.766 175.900 0.069 0.000 1.154 53 Y CA -0.666 57.485 58.100 0.085 0.000 1.192 53 Y CB 1.724 40.232 38.460 0.081 0.000 1.275 53 Y HN 0.532 nan 8.280 nan 0.000 0.491 54 S N 0.492 116.324 115.700 0.220 0.000 2.438 54 S HA 0.724 5.195 4.470 0.001 0.000 0.293 54 S C -0.067 174.618 174.600 0.142 0.000 1.141 54 S CA -0.248 58.035 58.200 0.138 0.000 1.080 54 S CB -0.272 62.987 63.200 0.099 0.000 0.978 54 S HN 0.919 nan 8.310 nan 0.000 0.479 55 G N 3.130 112.000 108.800 0.118 0.000 3.042 55 G HA2 0.794 4.755 3.960 0.001 0.000 0.278 55 G HA3 0.794 4.755 3.960 0.001 0.000 0.278 55 G C -1.513 173.460 174.900 0.123 0.000 1.371 55 G CA -0.670 44.501 45.100 0.118 0.000 1.009 55 G HN 0.703 nan 8.290 nan 0.000 0.523 56 I N -0.078 120.587 120.570 0.158 0.000 2.610 56 I HA 0.325 4.496 4.170 0.001 0.000 0.289 56 I C -0.060 176.179 176.117 0.204 0.000 1.163 56 I CA -0.651 60.736 61.300 0.146 0.000 1.044 56 I CB 2.476 40.529 38.000 0.089 0.000 1.251 56 I HN 0.376 nan 8.210 nan 0.000 0.424 57 R N 5.099 125.728 120.500 0.215 0.000 2.370 57 R HA 0.214 4.554 4.340 0.001 0.000 0.309 57 R C 0.530 176.815 176.300 -0.024 0.000 1.059 57 R CA -0.003 56.157 56.100 0.098 0.000 0.981 57 R CB 1.084 31.464 30.300 0.133 0.000 0.972 57 R HN 0.600 nan 8.270 nan 0.000 0.437 58 V N 3.457 123.307 119.914 -0.107 0.000 2.490 58 V HA -0.262 3.859 4.120 0.001 0.000 0.250 58 V C 2.353 178.406 176.094 -0.069 0.000 1.061 58 V CA 2.287 64.543 62.300 -0.073 0.000 1.064 58 V CB -0.292 31.481 31.823 -0.084 0.000 0.670 58 V HN 0.964 nan 8.190 nan 0.000 0.461 59 S N 1.308 116.947 115.700 -0.101 0.000 2.383 59 S HA -0.209 4.262 4.470 0.001 0.000 0.229 59 S C 1.252 175.831 174.600 -0.035 0.000 1.030 59 S CA 1.728 59.886 58.200 -0.069 0.000 1.002 59 S CB -0.235 62.917 63.200 -0.081 0.000 0.829 59 S HN 0.832 nan 8.310 nan 0.000 0.467 60 D N -0.960 119.428 120.400 -0.020 0.000 2.740 60 D HA 0.125 4.765 4.640 0.001 0.000 0.305 60 D C -0.364 175.942 176.300 0.009 0.000 1.583 60 D CA -0.462 53.536 54.000 -0.003 0.000 0.790 60 D CB -1.439 39.363 40.800 0.002 0.000 1.187 60 D HN 0.145 nan 8.370 nan 0.000 0.447 61 N N 0.538 119.244 118.700 0.010 0.000 2.666 61 N HA -0.222 4.519 4.740 0.001 0.000 0.248 61 N C -0.215 175.318 175.510 0.038 0.000 1.118 61 N CA 0.357 53.421 53.050 0.024 0.000 0.722 61 N CB -1.342 37.156 38.487 0.018 0.000 1.050 61 N HN 0.493 nan 8.380 nan 0.000 0.550 62 L N 1.033 122.285 121.223 0.049 0.000 2.418 62 L HA 0.302 4.643 4.340 0.001 0.000 0.274 62 L C -1.889 175.029 176.870 0.079 0.000 1.135 62 L CA -1.158 53.718 54.840 0.059 0.000 0.870 62 L CB 0.420 42.519 42.059 0.066 0.000 1.154 62 L HN -0.111 nan 8.230 nan 0.000 0.462 63 P HA 0.142 nan 4.420 nan 0.000 0.267 63 P C -1.136 176.208 177.300 0.073 0.000 1.209 63 P CA 0.018 63.157 63.100 0.065 0.000 0.763 63 P CB 0.784 32.511 31.700 0.045 0.000 0.816 64 V N 0.200 120.164 119.914 0.084 0.000 3.160 64 V HA 0.954 5.074 4.120 0.001 0.000 0.310 64 V C -0.971 175.155 176.094 0.054 0.000 1.181 64 V CA -1.648 60.691 62.300 0.065 0.000 1.047 64 V CB 1.907 33.769 31.823 0.065 0.000 1.068 64 V HN 0.481 nan 8.190 nan 0.000 0.441 65 A N 2.152 124.994 122.820 0.037 0.000 2.318 65 A HA 0.878 5.199 4.320 0.001 0.000 0.317 65 A C -0.613 176.996 177.584 0.043 0.000 1.159 65 A CA -0.625 51.444 52.037 0.054 0.000 0.799 65 A CB 0.544 19.570 19.000 0.043 0.000 1.194 65 A HN 0.883 nan 8.150 nan 0.000 0.479 66 I N 2.353 122.979 120.570 0.093 0.000 2.328 66 I HA 0.312 4.483 4.170 0.001 0.000 0.287 66 I C 0.179 176.415 176.117 0.198 0.000 1.012 66 I CA -0.318 61.025 61.300 0.072 0.000 1.195 66 I CB 1.460 39.493 38.000 0.056 0.000 1.350 66 I HN 0.631 nan 8.210 nan 0.000 0.464 67 K N 5.703 126.164 120.400 0.102 0.000 2.265 67 K HA 0.436 4.756 4.320 0.001 0.000 0.267 67 K C -1.027 175.606 176.600 0.056 0.000 0.994 67 K CA -0.663 55.722 56.287 0.164 0.000 0.860 67 K CB 0.739 33.318 32.500 0.133 0.000 1.099 67 K HN 0.497 nan 8.250 nan 0.000 0.448 68 H N 1.407 120.579 119.070 0.171 0.000 2.488 68 H HA 0.351 4.908 4.556 0.001 0.000 0.322 68 H C -0.951 174.442 175.328 0.108 0.000 1.078 68 H CA -0.501 55.634 56.048 0.145 0.000 1.260 68 H CB 1.527 31.380 29.762 0.151 0.000 1.425 68 H HN 0.142 nan 8.280 nan 0.000 0.471 69 V N 3.088 123.114 119.914 0.187 0.000 2.483 69 V HA 0.166 4.287 4.120 0.001 0.000 0.297 69 V C 0.166 176.342 176.094 0.136 0.000 1.027 69 V CA -0.990 61.380 62.300 0.117 0.000 0.855 69 V CB 1.711 33.566 31.823 0.054 0.000 0.995 69 V HN 0.755 nan 8.190 nan 0.000 0.424 70 E N 2.905 123.161 120.200 0.092 0.000 2.360 70 E HA 0.188 4.539 4.350 0.001 0.000 0.269 70 E C 0.892 177.564 176.600 0.121 0.000 1.022 70 E CA -0.132 56.331 56.400 0.104 0.000 0.887 70 E CB 0.897 30.637 29.700 0.066 0.000 0.990 70 E HN 0.518 nan 8.360 nan 0.000 0.426 71 K N 2.489 123.007 120.400 0.196 0.000 2.063 71 K HA -0.201 4.119 4.320 0.001 0.000 0.208 71 K C 0.999 177.749 176.600 0.250 0.000 1.048 71 K CA 1.639 58.107 56.287 0.302 0.000 0.928 71 K CB 0.047 32.787 32.500 0.400 0.000 0.713 71 K HN 0.501 nan 8.250 nan 0.000 0.442 72 D N 0.135 120.637 120.400 0.169 0.000 2.144 72 D HA -0.115 4.525 4.640 0.001 0.000 0.199 72 D C 1.339 177.692 176.300 0.088 0.000 0.984 72 D CA 1.126 55.205 54.000 0.133 0.000 0.834 72 D CB 0.049 40.902 40.800 0.088 0.000 0.955 72 D HN 0.138 nan 8.370 nan 0.000 0.465 73 R N -0.110 120.415 120.500 0.043 0.000 2.320 73 R HA 0.233 4.573 4.340 0.001 0.000 0.211 73 R C 0.043 176.304 176.300 -0.065 0.000 0.931 73 R CA -0.031 56.065 56.100 -0.007 0.000 1.071 73 R CB 0.250 30.535 30.300 -0.026 0.000 1.025 73 R HN 0.203 nan 8.270 nan 0.000 0.495 74 I N 0.128 120.637 120.570 -0.102 0.000 2.325 74 I HA 0.069 4.239 4.170 0.001 0.000 0.291 74 I C 0.998 177.001 176.117 -0.189 0.000 1.019 74 I CA 0.078 61.189 61.300 -0.315 0.000 1.302 74 I CB 1.908 39.438 38.000 -0.782 0.000 1.401 74 I HN -0.082 nan 8.210 nan 0.000 0.485 75 S N 2.367 117.971 115.700 -0.160 0.000 2.497 75 S HA 0.066 4.536 4.470 0.001 0.000 0.218 75 S C 0.219 174.818 174.600 -0.002 0.000 1.023 75 S CA 0.233 58.428 58.200 -0.008 0.000 0.913 75 S CB 0.089 63.286 63.200 -0.005 0.000 0.800 75 S HN 0.634 nan 8.310 nan 0.000 0.505 76 D N 0.436 120.728 120.400 -0.180 0.000 2.381 76 D HA 0.440 5.081 4.640 0.001 0.000 0.235 76 D C -1.341 174.797 176.300 -0.269 0.000 1.068 76 D CA -0.325 53.605 54.000 -0.117 0.000 0.832 76 D CB 0.648 41.379 40.800 -0.115 0.000 1.101 76 D HN 0.121 nan 8.370 nan 0.000 0.515 77 W N 1.906 123.154 121.300 -0.086 0.000 2.762 77 W HA 0.776 5.436 4.660 0.001 0.000 0.355 77 W C 0.624 177.079 176.519 -0.106 0.000 1.124 77 W CA -0.678 56.595 57.345 -0.120 0.000 1.141 77 W CB 1.682 31.082 29.460 -0.099 0.000 1.432 77 W HN 0.387 nan 8.180 nan 0.000 0.586 78 G N -0.238 108.641 108.800 0.132 0.000 2.687 78 G HA2 0.524 4.485 3.960 0.001 0.000 0.291 78 G HA3 0.524 4.485 3.960 0.001 0.000 0.291 78 G C -1.887 173.025 174.900 0.020 0.000 1.420 78 G CA -0.984 44.139 45.100 0.039 0.000 0.796 78 G HN 0.471 nan 8.290 nan 0.000 0.485 79 E N -0.187 120.013 120.200 0.000 0.000 2.191 79 E HA 0.589 4.939 4.350 0.001 0.000 0.278 79 E C -0.671 175.919 176.600 -0.017 0.000 0.972 79 E CA -0.761 55.638 56.400 -0.001 0.000 0.804 79 E CB 1.659 31.361 29.700 0.003 0.000 1.110 79 E HN 0.341 nan 8.360 nan 0.000 0.394 80 L N 5.074 126.292 121.223 -0.007 0.000 2.418 80 L HA 0.217 4.558 4.340 0.001 0.000 0.265 80 L C -1.492 175.387 176.870 0.014 0.000 1.143 80 L CA -2.128 52.712 54.840 -0.001 0.000 0.809 80 L CB 1.055 43.138 42.059 0.040 0.000 1.124 80 L HN 0.643 nan 8.230 nan 0.000 0.456 81 P HA -0.234 nan 4.420 nan 0.000 0.219 81 P C 0.790 178.104 177.300 0.023 0.000 1.151 81 P CA 1.772 64.881 63.100 0.015 0.000 0.850 81 P CB -0.001 31.709 31.700 0.016 0.000 0.784 82 N N -1.778 116.944 118.700 0.037 0.000 2.333 82 N HA 0.051 4.791 4.740 0.001 0.000 0.178 82 N C 0.875 176.407 175.510 0.036 0.000 1.018 82 N CA 1.112 54.185 53.050 0.039 0.000 0.882 82 N CB -0.336 38.183 38.487 0.054 0.000 0.984 82 N HN 0.095 nan 8.380 nan 0.000 0.434 83 G N -0.936 107.888 108.800 0.039 0.000 2.629 83 G HA2 -0.100 3.860 3.960 0.001 0.000 0.154 83 G HA3 -0.100 3.860 3.960 0.001 0.000 0.154 83 G C -0.558 174.368 174.900 0.044 0.000 1.077 83 G CA -0.085 45.034 45.100 0.032 0.000 0.831 83 G HN 0.378 nan 8.290 nan 0.000 0.495 84 T N -0.255 114.336 114.554 0.062 0.000 2.887 84 T HA 0.568 4.918 4.350 0.001 0.000 0.288 84 T C 0.447 175.190 174.700 0.072 0.000 1.021 84 T CA -0.699 61.454 62.100 0.088 0.000 1.000 84 T CB 1.775 70.736 68.868 0.155 0.000 1.034 84 T HN 0.504 nan 8.240 nan 0.000 0.467 85 R N 2.462 123.012 120.500 0.083 0.000 2.399 85 R HA 0.412 4.753 4.340 0.001 0.000 0.324 85 R C -0.368 176.021 176.300 0.148 0.000 1.030 85 R CA -0.063 56.088 56.100 0.085 0.000 0.984 85 R CB -0.499 29.805 30.300 0.007 0.000 0.961 85 R HN 0.496 nan 8.270 nan 0.000 0.433 86 V N 1.853 121.801 119.914 0.056 0.000 3.159 86 V HA 0.697 4.818 4.120 0.001 0.000 0.308 86 V C -2.681 173.214 176.094 -0.331 0.000 1.190 86 V CA -2.841 59.276 62.300 -0.306 0.000 1.037 86 V CB 2.124 33.559 31.823 -0.647 0.000 1.060 86 V HN 0.621 nan 8.190 nan 0.000 0.437 87 P HA 0.097 nan 4.420 nan 0.000 0.265 87 P C 0.600 177.595 177.300 -0.509 0.000 1.193 87 P CA 0.039 62.628 63.100 -0.852 0.000 0.765 87 P CB 0.653 31.809 31.700 -0.906 0.000 0.823 88 M N 3.512 122.884 119.600 -0.380 0.000 2.143 88 M HA -0.231 4.250 4.480 0.001 0.000 0.258 88 M C 1.965 178.126 176.300 -0.232 0.000 1.071 88 M CA 1.880 57.040 55.300 -0.234 0.000 1.088 88 M CB -1.192 31.307 32.600 -0.168 0.000 1.360 88 M HN 0.518 nan 8.290 nan 0.000 0.404 89 E N -0.959 119.083 120.200 -0.262 0.000 2.086 89 E HA -0.217 4.134 4.350 0.001 0.000 0.200 89 E C 1.749 178.209 176.600 -0.234 0.000 1.012 89 E CA 2.191 58.472 56.400 -0.198 0.000 0.812 89 E CB -0.200 29.387 29.700 -0.188 0.000 0.743 89 E HN 0.422 nan 8.360 nan 0.000 0.453 90 V N 0.285 119.999 119.914 -0.333 0.000 2.261 90 V HA -0.266 3.855 4.120 0.001 0.000 0.246 90 V C 2.456 178.369 176.094 -0.302 0.000 1.047 90 V CA 1.599 63.672 62.300 -0.378 0.000 1.015 90 V CB -0.394 31.039 31.823 -0.651 0.000 0.642 90 V HN 0.239 nan 8.190 nan 0.000 0.446 91 V N -0.067 119.680 119.914 -0.277 0.000 2.282 91 V HA -0.323 3.798 4.120 0.001 0.000 0.249 91 V C 2.305 178.301 176.094 -0.164 0.000 1.057 91 V CA 2.401 64.588 62.300 -0.187 0.000 1.032 91 V CB -0.598 31.140 31.823 -0.141 0.000 0.645 91 V HN 0.459 nan 8.190 nan 0.000 0.447 92 L N -1.170 119.947 121.223 -0.177 0.000 2.056 92 L HA -0.167 4.174 4.340 0.001 0.000 0.207 92 L C 2.410 179.072 176.870 -0.347 0.000 1.078 92 L CA 1.320 56.043 54.840 -0.195 0.000 0.749 92 L CB -0.526 41.461 42.059 -0.120 0.000 0.901 92 L HN 0.293 nan 8.230 nan 0.000 0.433 93 L N -0.331 120.667 121.223 -0.376 0.000 2.017 93 L HA -0.231 4.109 4.340 0.001 0.000 0.208 93 L C 2.782 179.513 176.870 -0.231 0.000 1.073 93 L CA 1.382 55.982 54.840 -0.399 0.000 0.745 93 L CB -0.448 41.453 42.059 -0.264 0.000 0.894 93 L HN 0.226 nan 8.230 nan 0.000 0.432 94 K N 0.201 120.510 120.400 -0.153 0.000 2.103 94 K HA -0.211 4.109 4.320 0.001 0.000 0.207 94 K C 2.067 178.624 176.600 -0.071 0.000 1.048 94 K CA 1.376 57.618 56.287 -0.074 0.000 0.930 94 K CB -0.107 32.368 32.500 -0.042 0.000 0.716 94 K HN 0.330 nan 8.250 nan 0.000 0.444 95 K N 0.677 121.015 120.400 -0.102 0.000 2.211 95 K HA -0.076 4.244 4.320 0.001 0.000 0.203 95 K C 1.789 178.340 176.600 -0.082 0.000 1.050 95 K CA 1.137 57.374 56.287 -0.083 0.000 0.945 95 K CB 0.104 32.554 32.500 -0.083 0.000 0.732 95 K HN 0.097 nan 8.250 nan 0.000 0.451 96 V N -2.295 117.557 119.914 -0.103 0.000 3.647 96 V HA 0.122 4.243 4.120 0.001 0.000 0.279 96 V C 0.571 176.757 176.094 0.154 0.000 1.314 96 V CA -0.376 61.937 62.300 0.021 0.000 1.125 96 V CB 0.491 32.291 31.823 -0.038 0.000 0.907 96 V HN -0.002 nan 8.190 nan 0.000 0.434 97 S N 2.278 118.005 115.700 0.044 0.000 2.437 97 S HA 0.502 4.973 4.470 0.001 0.000 0.304 97 S C 0.282 174.940 174.600 0.096 0.000 1.167 97 S CA 0.546 58.778 58.200 0.053 0.000 1.106 97 S CB -0.544 62.666 63.200 0.018 0.000 1.099 97 S HN 1.167 nan 8.310 nan 0.000 0.524 98 S N 3.044 118.820 115.700 0.125 0.000 2.776 98 S HA 0.670 5.140 4.470 0.001 0.000 0.292 98 S C 1.135 175.783 174.600 0.081 0.000 1.187 98 S CA -0.275 58.004 58.200 0.130 0.000 0.834 98 S CB 0.713 64.062 63.200 0.249 0.000 1.199 98 S HN 0.579 nan 8.310 nan 0.000 0.514 99 G N 0.109 108.959 108.800 0.083 0.000 2.471 99 G HA2 0.037 3.998 3.960 0.001 0.000 0.219 99 G HA3 0.037 3.998 3.960 0.001 0.000 0.219 99 G C 0.302 175.236 174.900 0.055 0.000 1.125 99 G CA 0.108 45.242 45.100 0.057 0.000 0.775 99 G HN 0.630 nan 8.290 nan 0.000 0.548 100 F N 3.191 123.075 119.950 -0.110 0.000 2.571 100 F HA 0.193 4.721 4.527 0.001 0.000 0.390 100 F C 1.775 177.461 175.800 -0.190 0.000 1.043 100 F CA -0.527 57.360 58.000 -0.188 0.000 1.164 100 F CB 0.803 39.571 39.000 -0.386 0.000 1.049 100 F HN 0.056 nan 8.300 nan 0.000 0.552 101 S N 2.999 118.295 115.700 -0.672 0.000 2.603 101 S HA -0.011 4.459 4.470 0.001 0.000 0.229 101 S C 1.958 176.068 174.600 -0.818 0.000 0.972 101 S CA 0.437 58.280 58.200 -0.596 0.000 0.935 101 S CB -0.653 62.331 63.200 -0.361 0.000 0.769 101 S HN 0.808 nan 8.310 nan 0.000 0.536 102 G N 0.429 108.223 108.800 -1.678 0.000 2.679 102 G HA2 0.289 4.249 3.960 0.001 0.000 0.212 102 G HA3 0.289 4.249 3.960 0.001 0.000 0.212 102 G C 0.173 174.873 174.900 -0.334 0.000 1.137 102 G CA 0.310 44.805 45.100 -1.009 0.000 0.787 102 G HN 0.470 nan 8.290 nan 0.000 0.534 103 V N 0.553 120.313 119.914 -0.257 0.000 2.656 103 V HA 0.362 4.483 4.120 0.001 0.000 0.307 103 V C -0.352 175.721 176.094 -0.034 0.000 1.051 103 V CA -1.222 61.082 62.300 0.005 0.000 0.893 103 V CB 2.284 34.218 31.823 0.185 0.000 0.999 103 V HN 0.094 nan 8.190 nan 0.000 0.426 104 I N 4.415 125.005 120.570 0.032 0.000 2.668 104 I HA 0.098 4.268 4.170 0.001 0.000 0.285 104 I C 0.820 176.936 176.117 -0.002 0.000 1.168 104 I CA 0.797 62.102 61.300 0.007 0.000 1.424 104 I CB 0.115 38.143 38.000 0.046 0.000 1.377 104 I HN 0.545 nan 8.210 nan 0.000 0.560 105 R N 6.099 126.589 120.500 -0.018 0.000 2.357 105 R HA 0.374 4.714 4.340 0.001 0.000 0.296 105 R C -0.969 175.330 176.300 -0.002 0.000 1.052 105 R CA -0.997 55.095 56.100 -0.013 0.000 0.988 105 R CB 1.035 31.330 30.300 -0.008 0.000 1.025 105 R HN 0.503 nan 8.270 nan 0.000 0.469 106 L N 5.234 126.454 121.223 -0.006 0.000 2.260 106 L HA 0.170 4.510 4.340 0.001 0.000 0.289 106 L C 0.427 177.322 176.870 0.041 0.000 1.057 106 L CA 0.374 55.224 54.840 0.018 0.000 0.811 106 L CB 0.778 42.841 42.059 0.008 0.000 1.184 106 L HN 0.726 nan 8.230 nan 0.000 0.429 107 L N 2.931 124.185 121.223 0.053 0.000 2.249 107 L HA 0.297 4.637 4.340 0.001 0.000 0.207 107 L C 0.175 177.082 176.870 0.062 0.000 1.090 107 L CA 0.391 55.270 54.840 0.064 0.000 0.802 107 L CB -0.133 41.981 42.059 0.092 0.000 0.947 107 L HN 0.644 nan 8.230 nan 0.000 0.453 108 D N -2.047 118.390 120.400 0.063 0.000 2.694 108 D HA 0.280 4.920 4.640 0.001 0.000 0.260 108 D C -1.933 174.383 176.300 0.028 0.000 1.250 108 D CA -0.398 53.582 54.000 -0.033 0.000 0.763 108 D CB 1.963 42.754 40.800 -0.015 0.000 1.311 108 D HN -0.004 nan 8.370 nan 0.000 0.420 109 W N 0.842 121.946 121.300 -0.327 0.000 3.075 109 W HA 0.755 5.415 4.660 0.001 0.000 0.334 109 W C -2.010 174.177 176.519 -0.553 0.000 1.243 109 W CA -0.973 56.238 57.345 -0.223 0.000 1.170 109 W CB 0.623 30.056 29.460 -0.045 0.000 1.452 109 W HN 0.299 nan 8.180 nan 0.000 0.572 110 F N 1.040 121.215 119.950 0.376 0.000 2.608 110 F HA 0.302 4.829 4.527 0.001 0.000 0.309 110 F C -0.240 175.722 175.800 0.270 0.000 1.103 110 F CA -0.896 57.187 58.000 0.139 0.000 0.954 110 F CB 2.577 41.592 39.000 0.025 0.000 1.267 110 F HN 0.371 nan 8.300 nan 0.000 0.444 111 E N 2.522 122.891 120.200 0.282 0.000 2.204 111 E HA 0.674 5.024 4.350 0.001 0.000 0.276 111 E C -0.907 175.635 176.600 -0.097 0.000 0.974 111 E CA -0.600 55.719 56.400 -0.136 0.000 0.815 111 E CB 1.504 31.145 29.700 -0.098 0.000 1.119 111 E HN 0.631 nan 8.360 nan 0.000 0.393 112 R N 2.843 123.218 120.500 -0.209 0.000 2.912 112 R HA 0.312 4.652 4.340 0.001 0.000 0.262 112 R C -1.835 174.413 176.300 -0.087 0.000 1.057 112 R CA -1.795 54.253 56.100 -0.086 0.000 0.981 112 R CB 1.024 31.305 30.300 -0.031 0.000 1.201 112 R HN 0.361 nan 8.270 nan 0.000 0.484 113 P HA -0.162 nan 4.420 nan 0.000 0.216 113 P C -0.195 177.108 177.300 0.005 0.000 1.153 113 P CA 1.524 64.618 63.100 -0.011 0.000 0.858 113 P CB 0.278 31.979 31.700 0.001 0.000 0.789 114 D N -2.176 118.234 120.400 0.017 0.000 2.503 114 D HA 0.129 4.770 4.640 0.001 0.000 0.218 114 D C 0.489 176.838 176.300 0.081 0.000 1.183 114 D CA 0.342 54.376 54.000 0.056 0.000 0.827 114 D CB 0.785 41.620 40.800 0.057 0.000 1.034 114 D HN 0.232 nan 8.370 nan 0.000 0.510 115 S N -0.799 114.919 115.700 0.030 0.000 2.656 115 S HA 0.669 5.139 4.470 0.001 0.000 0.273 115 S C -1.385 173.167 174.600 -0.080 0.000 1.168 115 S CA -0.772 57.478 58.200 0.084 0.000 0.817 115 S CB 1.704 64.989 63.200 0.141 0.000 1.146 115 S HN -0.106 nan 8.310 nan 0.000 0.475 116 F N 0.477 120.490 119.950 0.104 0.000 2.520 116 F HA 0.678 5.205 4.527 0.001 0.000 0.322 116 F C -0.500 175.335 175.800 0.058 0.000 1.103 116 F CA -0.667 57.403 58.000 0.117 0.000 0.926 116 F CB 2.423 41.449 39.000 0.043 0.000 1.154 116 F HN 0.494 nan 8.300 nan 0.000 0.453 117 V N 5.007 125.059 119.914 0.230 0.000 2.417 117 V HA 0.450 4.571 4.120 0.001 0.000 0.291 117 V C -0.776 175.437 176.094 0.198 0.000 1.024 117 V CA -0.688 61.622 62.300 0.017 0.000 0.861 117 V CB 1.533 33.272 31.823 -0.141 0.000 0.985 117 V HN 0.395 nan 8.190 nan 0.000 0.436 118 L N 5.952 127.227 121.223 0.088 0.000 2.313 118 L HA 0.543 4.884 4.340 0.001 0.000 0.283 118 L C -0.239 176.659 176.870 0.047 0.000 1.013 118 L CA -0.231 54.682 54.840 0.121 0.000 0.816 118 L CB 1.653 43.758 42.059 0.078 0.000 1.236 118 L HN 0.392 nan 8.230 nan 0.000 0.419 119 I N 5.244 125.842 120.570 0.048 0.000 2.304 119 I HA 0.387 4.557 4.170 0.001 0.000 0.291 119 I C -0.174 175.946 176.117 0.005 0.000 1.018 119 I CA -0.289 60.980 61.300 -0.052 0.000 1.260 119 I CB 0.940 38.865 38.000 -0.126 0.000 1.390 119 I HN 0.416 nan 8.210 nan 0.000 0.475 120 L N 5.540 126.765 121.223 0.003 0.000 2.341 120 L HA 0.421 4.762 4.340 0.001 0.000 0.267 120 L C 0.521 177.403 176.870 0.020 0.000 1.009 120 L CA -0.748 54.103 54.840 0.018 0.000 0.819 120 L CB 1.749 43.820 42.059 0.021 0.000 1.323 120 L HN 0.588 nan 8.230 nan 0.000 0.425 121 E N 2.150 122.360 120.200 0.017 0.000 2.398 121 E HA 0.222 4.573 4.350 0.001 0.000 0.263 121 E C -0.572 176.033 176.600 0.008 0.000 1.046 121 E CA -0.587 55.823 56.400 0.016 0.000 0.908 121 E CB 1.214 30.916 29.700 0.003 0.000 0.963 121 E HN 0.473 nan 8.360 nan 0.000 0.431 122 R N 3.608 124.116 120.500 0.013 0.000 2.507 122 R HA 0.322 4.662 4.340 0.001 0.000 0.298 122 R C -2.644 173.658 176.300 0.003 0.000 1.087 122 R CA -1.992 54.113 56.100 0.009 0.000 0.917 122 R CB 1.303 31.619 30.300 0.025 0.000 1.173 122 R HN 0.470 nan 8.270 nan 0.000 0.472 123 P HA 0.075 nan 4.420 nan 0.000 0.272 123 P C -1.365 175.935 177.300 -0.000 0.000 1.230 123 P CA -0.088 63.003 63.100 -0.015 0.000 0.788 123 P CB 0.810 32.488 31.700 -0.036 0.000 0.949 124 E N 1.171 121.375 120.200 0.007 0.000 2.343 124 E HA 0.423 4.774 4.350 0.001 0.000 0.286 124 E C -2.790 173.822 176.600 0.021 0.000 0.915 124 E CA -1.685 54.725 56.400 0.017 0.000 0.784 124 E CB 0.936 30.650 29.700 0.022 0.000 1.251 124 E HN 0.185 nan 8.360 nan 0.000 0.407 125 P HA 0.398 nan 4.420 nan 0.000 0.276 125 P C -1.144 176.175 177.300 0.031 0.000 1.252 125 P CA -0.645 62.476 63.100 0.035 0.000 0.802 125 P CB 1.353 33.082 31.700 0.049 0.000 1.035 126 V N 0.293 120.226 119.914 0.031 0.000 3.147 126 V HA 0.516 4.636 4.120 0.001 0.000 0.306 126 V C -1.590 174.526 176.094 0.037 0.000 1.209 126 V CA -0.461 61.850 62.300 0.017 0.000 1.023 126 V CB 2.259 34.080 31.823 -0.004 0.000 1.059 126 V HN 0.803 nan 8.190 nan 0.000 0.435 127 Q N 2.437 122.256 119.800 0.031 0.000 2.313 127 Q HA 0.367 4.707 4.340 0.001 0.000 0.260 127 Q C -1.686 174.337 176.000 0.038 0.000 0.972 127 Q CA -0.688 55.157 55.803 0.070 0.000 0.886 127 Q CB 1.928 30.758 28.738 0.153 0.000 1.373 127 Q HN 1.005 nan 8.270 nan 0.000 0.416 128 D N 2.074 122.502 120.400 0.048 0.000 2.368 128 D HA -0.029 4.612 4.640 0.001 0.000 0.240 128 D C 0.857 177.214 176.300 0.095 0.000 1.169 128 D CA -0.469 53.548 54.000 0.029 0.000 0.906 128 D CB 0.839 41.654 40.800 0.024 0.000 1.187 128 D HN 0.496 nan 8.370 nan 0.000 0.435 129 L N 1.557 122.814 121.223 0.056 0.000 2.141 129 L HA 0.013 4.354 4.340 0.001 0.000 0.209 129 L C 1.751 178.760 176.870 0.231 0.000 1.094 129 L CA 1.365 56.274 54.840 0.115 0.000 0.763 129 L CB -0.912 41.174 42.059 0.045 0.000 0.908 129 L HN 0.641 nan 8.230 nan 0.000 0.437 130 F N 0.576 120.576 119.950 0.084 0.000 2.046 130 F HA -0.271 4.257 4.527 0.001 0.000 0.297 130 F C 2.123 177.991 175.800 0.113 0.000 1.123 130 F CA 2.154 60.210 58.000 0.093 0.000 1.199 130 F CB -0.318 38.714 39.000 0.054 0.000 0.972 130 F HN 0.176 nan 8.300 nan 0.000 0.474 131 D N -0.218 120.342 120.400 0.266 0.000 2.218 131 D HA -0.217 4.424 4.640 0.001 0.000 0.204 131 D C 1.968 178.327 176.300 0.098 0.000 0.976 131 D CA 1.203 55.290 54.000 0.145 0.000 0.853 131 D CB -0.701 40.211 40.800 0.186 0.000 0.939 131 D HN 0.385 nan 8.370 nan 0.000 0.481 132 F N 0.753 120.717 119.950 0.022 0.000 2.146 132 F HA -0.046 4.481 4.527 0.001 0.000 0.298 132 F C 2.001 177.801 175.800 0.000 0.000 1.096 132 F CA 1.071 59.094 58.000 0.039 0.000 1.275 132 F CB 0.017 39.076 39.000 0.099 0.000 1.008 132 F HN -0.133 nan 8.300 nan 0.000 0.480 133 I N -1.098 119.538 120.570 0.111 0.000 2.876 133 I HA -0.170 4.000 4.170 0.001 0.000 0.264 133 I C 2.121 178.142 176.117 -0.159 0.000 1.204 133 I CA 0.901 62.188 61.300 -0.021 0.000 1.485 133 I CB -0.517 37.494 38.000 0.019 0.000 1.103 133 I HN 0.055 nan 8.210 nan 0.000 0.446 134 T N 0.074 114.489 114.554 -0.232 0.000 2.857 134 T HA -0.124 4.227 4.350 0.001 0.000 0.266 134 T C 1.816 176.427 174.700 -0.148 0.000 1.048 134 T CA 1.289 63.246 62.100 -0.239 0.000 1.139 134 T CB -0.026 68.673 68.868 -0.281 0.000 0.874 134 T HN 0.346 nan 8.240 nan 0.000 0.455 135 E N 0.439 120.553 120.200 -0.144 0.000 2.076 135 E HA 0.022 4.373 4.350 0.001 0.000 0.190 135 E C 2.153 178.648 176.600 -0.175 0.000 0.979 135 E CA 0.727 57.043 56.400 -0.140 0.000 0.807 135 E CB 0.134 29.746 29.700 -0.147 0.000 0.761 135 E HN 0.308 nan 8.360 nan 0.000 0.454 136 R N -0.375 119.972 120.500 -0.255 0.000 2.397 136 R HA 0.195 4.536 4.340 0.001 0.000 0.241 136 R C 0.782 176.983 176.300 -0.165 0.000 0.914 136 R CA 0.285 56.230 56.100 -0.258 0.000 1.071 136 R CB 1.195 31.209 30.300 -0.476 0.000 1.116 136 R HN 0.128 nan 8.270 nan 0.000 0.524 137 G N 1.601 110.321 108.800 -0.133 0.000 2.645 137 G HA2 -0.315 3.645 3.960 0.001 0.000 0.246 137 G HA3 -0.315 3.645 3.960 0.001 0.000 0.246 137 G C -0.141 174.719 174.900 -0.067 0.000 1.322 137 G CA -0.506 44.541 45.100 -0.090 0.000 0.898 137 G HN 0.437 nan 8.290 nan 0.000 0.573 138 A N -0.497 122.287 122.820 -0.059 0.000 2.591 138 A HA 0.409 4.729 4.320 0.001 0.000 0.244 138 A C 1.002 178.562 177.584 -0.040 0.000 1.031 138 A CA 0.878 52.882 52.037 -0.056 0.000 0.767 138 A CB -0.376 18.582 19.000 -0.070 0.000 0.942 138 A HN 1.276 nan 8.150 nan 0.000 0.514 139 L N 2.970 124.180 121.223 -0.023 0.000 2.350 139 L HA 0.202 4.542 4.340 0.001 0.000 0.275 139 L C 0.912 177.753 176.870 -0.048 0.000 1.099 139 L CA -0.433 54.393 54.840 -0.023 0.000 0.808 139 L CB 0.592 42.642 42.059 -0.016 0.000 1.149 139 L HN 0.797 nan 8.230 nan 0.000 0.442 140 Q N 1.153 120.915 119.800 -0.062 0.000 2.479 140 Q HA -0.048 4.292 4.340 0.001 0.000 0.267 140 Q C 0.777 176.757 176.000 -0.034 0.000 1.071 140 Q CA 0.113 55.894 55.803 -0.038 0.000 0.935 140 Q CB 0.906 29.638 28.738 -0.011 0.000 1.295 140 Q HN 0.535 nan 8.270 nan 0.000 0.476 141 E N 1.092 121.321 120.200 0.049 0.000 2.077 141 E HA -0.262 4.089 4.350 0.001 0.000 0.193 141 E C 1.646 178.284 176.600 0.063 0.000 0.989 141 E CA 1.122 57.635 56.400 0.190 0.000 0.800 141 E CB 0.125 30.016 29.700 0.319 0.000 0.746 141 E HN 0.610 nan 8.360 nan 0.000 0.452 142 E N 0.465 120.636 120.200 -0.049 0.000 2.085 142 E HA -0.238 4.113 4.350 0.001 0.000 0.194 142 E C 2.088 178.543 176.600 -0.241 0.000 0.994 142 E CA 0.914 57.238 56.400 -0.127 0.000 0.801 142 E CB 0.015 29.704 29.700 -0.018 0.000 0.743 142 E HN 0.113 nan 8.360 nan 0.000 0.453 143 L N 0.466 121.434 121.223 -0.424 0.000 2.109 143 L HA 0.022 4.363 4.340 0.001 0.000 0.207 143 L C 2.170 178.719 176.870 -0.535 0.000 1.086 143 L CA 2.003 56.422 54.840 -0.702 0.000 0.760 143 L CB -0.605 40.892 42.059 -0.937 0.000 0.910 143 L HN 0.152 nan 8.230 nan 0.000 0.437 144 A N -0.395 122.301 122.820 -0.207 0.000 1.969 144 A HA -0.197 4.123 4.320 0.001 0.000 0.218 144 A C 2.526 180.270 177.584 0.266 0.000 1.169 144 A CA 1.514 53.581 52.037 0.051 0.000 0.635 144 A CB -0.611 18.492 19.000 0.172 0.000 0.810 144 A HN 0.514 nan 8.150 nan 0.000 0.445 145 R N -0.386 120.179 120.500 0.110 0.000 2.090 145 R HA -0.084 4.256 4.340 0.001 0.000 0.228 145 R C 2.389 178.757 176.300 0.113 0.000 1.110 145 R CA 1.737 57.802 56.100 -0.058 0.000 0.973 145 R CB -0.309 29.610 30.300 -0.636 0.000 0.869 145 R HN 0.488 nan 8.270 nan 0.000 0.440 146 S N -0.143 115.579 115.700 0.036 0.000 2.355 146 S HA -0.097 4.374 4.470 0.001 0.000 0.222 146 S C 1.785 176.615 174.600 0.382 0.000 1.031 146 S CA 0.854 59.136 58.200 0.137 0.000 0.993 146 S CB -0.310 62.924 63.200 0.056 0.000 0.859 146 S HN 0.350 nan 8.310 nan 0.000 0.453 147 F N 1.176 121.186 119.950 0.100 0.000 2.069 147 F HA 0.045 4.572 4.527 0.001 0.000 0.298 147 F C 2.156 178.074 175.800 0.196 0.000 1.113 147 F CA 0.479 58.537 58.000 0.097 0.000 1.214 147 F CB -1.649 37.378 39.000 0.045 0.000 0.978 147 F HN 0.312 nan 8.300 nan 0.000 0.474 148 F N -0.299 119.858 119.950 0.345 0.000 2.134 148 F HA -0.229 4.298 4.527 0.001 0.000 0.299 148 F C 2.478 178.423 175.800 0.242 0.000 1.097 148 F CA 1.431 59.594 58.000 0.272 0.000 1.264 148 F CB -0.715 38.492 39.000 0.346 0.000 1.001 148 F HN 0.133 nan 8.300 nan 0.000 0.479 149 W N 1.380 122.749 121.300 0.115 0.000 2.358 149 W HA -0.237 4.424 4.660 0.001 0.000 0.303 149 W C 2.002 178.483 176.519 -0.063 0.000 1.208 149 W CA 2.047 59.383 57.345 -0.014 0.000 1.274 149 W CB -0.644 28.839 29.460 0.038 0.000 1.138 149 W HN 0.177 nan 8.180 nan 0.000 0.515 150 Q N -0.129 119.792 119.800 0.202 0.000 2.167 150 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 150 Q C 2.131 178.085 176.000 -0.077 0.000 0.970 150 Q CA 1.660 57.513 55.803 0.083 0.000 0.855 150 Q CB -0.266 28.533 28.738 0.102 0.000 0.911 150 Q HN 0.161 nan 8.270 nan 0.000 0.438 151 V N 0.768 120.600 119.914 -0.137 0.000 2.453 151 V HA -0.207 3.914 4.120 0.001 0.000 0.247 151 V C 2.137 178.020 176.094 -0.352 0.000 1.048 151 V CA 0.982 63.155 62.300 -0.211 0.000 1.049 151 V CB -0.340 31.383 31.823 -0.167 0.000 0.672 151 V HN 0.354 nan 8.190 nan 0.000 0.457 152 L N -0.017 120.895 121.223 -0.518 0.000 2.046 152 L HA -0.125 4.216 4.340 0.001 0.000 0.208 152 L C 2.675 179.184 176.870 -0.601 0.000 1.077 152 L CA 1.905 56.365 54.840 -0.635 0.000 0.747 152 L CB -1.298 40.328 42.059 -0.722 0.000 0.896 152 L HN 0.407 nan 8.230 nan 0.000 0.432 153 E N -0.430 119.476 120.200 -0.491 0.000 2.106 153 E HA -0.142 4.208 4.350 0.001 0.000 0.192 153 E C 2.202 178.669 176.600 -0.222 0.000 0.984 153 E CA 1.256 57.435 56.400 -0.368 0.000 0.806 153 E CB -0.027 29.564 29.700 -0.181 0.000 0.750 153 E HN 0.436 nan 8.360 nan 0.000 0.458 154 A N 1.015 123.808 122.820 -0.046 0.000 1.898 154 A HA -0.105 4.215 4.320 0.001 0.000 0.216 154 A C 2.585 180.134 177.584 -0.059 0.000 1.181 154 A CA 1.233 53.346 52.037 0.127 0.000 0.620 154 A CB -0.592 18.443 19.000 0.058 0.000 0.819 154 A HN 0.126 nan 8.150 nan 0.000 0.442 155 V N -0.078 119.657 119.914 -0.298 0.000 2.515 155 V HA -0.221 3.900 4.120 0.001 0.000 0.250 155 V C 2.591 178.253 176.094 -0.720 0.000 1.058 155 V CA 2.066 64.073 62.300 -0.490 0.000 1.064 155 V CB -0.817 30.655 31.823 -0.585 0.000 0.675 155 V HN 0.496 nan 8.190 nan 0.000 0.461 156 R N -1.005 119.067 120.500 -0.713 0.000 2.092 156 R HA -0.134 4.207 4.340 0.001 0.000 0.231 156 R C 2.423 178.549 176.300 -0.290 0.000 1.119 156 R CA 1.348 57.081 56.100 -0.611 0.000 0.970 156 R CB -0.473 29.495 30.300 -0.554 0.000 0.864 156 R HN 0.636 nan 8.270 nan 0.000 0.440 157 H N 0.148 119.022 119.070 -0.327 0.000 2.353 157 H HA -0.138 4.419 4.556 0.001 0.000 0.300 157 H C 1.828 177.113 175.328 -0.072 0.000 1.090 157 H CA 1.799 57.707 56.048 -0.233 0.000 1.327 157 H CB 0.044 29.648 29.762 -0.263 0.000 1.383 157 H HN 0.231 nan 8.280 nan 0.000 0.508 158 C N 0.383 119.688 119.300 0.008 0.000 2.432 158 C HA -0.110 4.350 4.460 0.001 0.000 0.277 158 C C 2.649 177.712 174.990 0.122 0.000 1.249 158 C CA 1.079 60.154 59.018 0.096 0.000 1.725 158 C CB -1.324 26.567 27.740 0.251 0.000 2.028 158 C HN 0.692 nan 8.230 nan 0.000 0.477 159 H N -0.139 118.925 119.070 -0.009 0.000 2.387 159 H HA -0.142 4.414 4.556 0.001 0.000 0.299 159 H C 2.124 177.440 175.328 -0.020 0.000 1.090 159 H CA 1.402 57.470 56.048 0.033 0.000 1.332 159 H CB -0.174 29.662 29.762 0.123 0.000 1.386 159 H HN 0.466 nan 8.280 nan 0.000 0.516 160 N N 0.752 119.467 118.700 0.025 0.000 2.223 160 N HA -0.120 4.621 4.740 0.001 0.000 0.185 160 N C 1.181 176.634 175.510 -0.095 0.000 1.016 160 N CA 0.980 53.998 53.050 -0.054 0.000 0.863 160 N CB -0.181 38.232 38.487 -0.122 0.000 0.983 160 N HN 0.210 nan 8.380 nan 0.000 0.429 161 C N -0.251 118.957 119.300 -0.154 0.000 2.613 161 C HA 0.445 4.905 4.460 0.001 0.000 0.273 161 C C 1.383 176.343 174.990 -0.051 0.000 1.304 161 C CA 0.207 59.138 59.018 -0.145 0.000 1.702 161 C CB -1.368 26.227 27.740 -0.242 0.000 1.792 161 C HN 0.652 nan 8.230 nan 0.000 0.588 162 G N 0.874 109.675 108.800 0.000 0.000 2.198 162 G HA2 -0.190 3.770 3.960 0.001 0.000 0.257 162 G HA3 -0.190 3.770 3.960 0.001 0.000 0.257 162 G C -0.163 174.770 174.900 0.054 0.000 1.042 162 G CA 0.387 45.503 45.100 0.026 0.000 0.791 162 G HN 0.429 nan 8.290 nan 0.000 0.502 163 V N 0.275 120.253 119.914 0.106 0.000 2.540 163 V HA 0.721 4.842 4.120 0.001 0.000 0.302 163 V C -0.021 176.243 176.094 0.283 0.000 1.035 163 V CA -0.980 61.418 62.300 0.163 0.000 0.873 163 V CB 1.875 33.794 31.823 0.160 0.000 0.992 163 V HN 0.422 nan 8.190 nan 0.000 0.428 164 L N 3.972 125.329 121.223 0.223 0.000 2.287 164 L HA 0.493 4.833 4.340 0.001 0.000 0.287 164 L C 1.207 178.194 176.870 0.195 0.000 1.022 164 L CA 0.140 55.122 54.840 0.237 0.000 0.814 164 L CB 1.080 43.185 42.059 0.076 0.000 1.217 164 L HN 0.738 nan 8.230 nan 0.000 0.420 165 H N 4.691 123.822 119.070 0.103 0.000 2.326 165 H HA -0.058 4.499 4.556 0.001 0.000 0.301 165 H C 0.661 175.912 175.328 -0.127 0.000 1.081 165 H CA 2.019 57.991 56.048 -0.126 0.000 1.334 165 H CB 0.494 30.088 29.762 -0.280 0.000 1.385 165 H HN 0.757 nan 8.280 nan 0.000 0.504 166 R N -0.537 120.054 120.500 0.152 0.000 3.994 166 R HA -0.190 4.151 4.340 0.001 0.000 0.403 166 R C -0.476 175.904 176.300 0.134 0.000 1.126 166 R CA 1.148 57.309 56.100 0.103 0.000 1.143 166 R CB -1.633 28.660 30.300 -0.011 0.000 1.695 166 R HN 0.310 nan 8.270 nan 0.000 0.555 167 D N 0.155 120.725 120.400 0.283 0.000 3.078 167 D HA 0.261 4.901 4.640 0.001 0.000 0.363 167 D C -0.528 175.709 176.300 -0.105 0.000 1.391 167 D CA -0.351 53.701 54.000 0.086 0.000 0.754 167 D CB 0.308 41.101 40.800 -0.011 0.000 1.238 167 D HN 0.178 nan 8.370 nan 0.000 0.500 168 I N 2.118 122.563 120.570 -0.208 0.000 2.533 168 I HA 0.151 4.322 4.170 0.001 0.000 0.284 168 I C 0.541 176.417 176.117 -0.401 0.000 1.109 168 I CA 0.620 61.689 61.300 -0.384 0.000 1.412 168 I CB 0.266 38.142 38.000 -0.207 0.000 1.396 168 I HN 0.115 nan 8.210 nan 0.000 0.543 169 K N 3.061 123.197 120.400 -0.440 0.000 2.711 169 K HA 0.228 4.548 4.320 0.001 0.000 0.294 169 K C -0.386 176.089 176.600 -0.208 0.000 1.037 169 K CA -0.803 55.136 56.287 -0.580 0.000 0.858 169 K CB 0.656 32.466 32.500 -1.150 0.000 1.521 169 K HN 0.335 nan 8.250 nan 0.000 0.386 170 D N 0.619 121.019 120.400 -0.000 0.000 2.178 170 D HA -0.192 4.448 4.640 0.001 0.000 0.201 170 D C 0.894 177.240 176.300 0.075 0.000 0.980 170 D CA 1.501 55.569 54.000 0.113 0.000 0.842 170 D CB -0.157 40.799 40.800 0.260 0.000 0.948 170 D HN 0.670 nan 8.370 nan 0.000 0.472 171 E N -0.242 119.965 120.200 0.011 0.000 2.268 171 E HA -0.063 4.288 4.350 0.001 0.000 0.195 171 E C 0.755 177.265 176.600 -0.150 0.000 0.995 171 E CA 0.625 56.978 56.400 -0.078 0.000 0.836 171 E CB -0.139 29.432 29.700 -0.215 0.000 0.763 171 E HN 0.277 nan 8.360 nan 0.000 0.491 172 N N 0.352 118.945 118.700 -0.179 0.000 2.251 172 N HA 0.179 4.919 4.740 0.001 0.000 0.217 172 N C -0.484 174.912 175.510 -0.191 0.000 1.124 172 N CA 0.291 53.219 53.050 -0.203 0.000 0.843 172 N CB 0.732 39.090 38.487 -0.215 0.000 1.024 172 N HN 0.100 nan 8.380 nan 0.000 0.501 173 I N 1.164 121.642 120.570 -0.154 0.000 2.436 173 I HA 0.311 4.482 4.170 0.001 0.000 0.289 173 I C -0.544 175.483 176.117 -0.151 0.000 1.010 173 I CA -0.590 60.614 61.300 -0.161 0.000 1.098 173 I CB 2.002 39.908 38.000 -0.156 0.000 1.266 173 I HN -0.307 nan 8.210 nan 0.000 0.434 174 L N 6.788 127.913 121.223 -0.163 0.000 2.325 174 L HA 0.590 4.930 4.340 0.001 0.000 0.278 174 L C -0.546 176.193 176.870 -0.218 0.000 1.023 174 L CA -0.739 54.009 54.840 -0.153 0.000 0.811 174 L CB 1.931 43.921 42.059 -0.115 0.000 1.249 174 L HN 0.447 nan 8.230 nan 0.000 0.431 175 I N 1.834 122.273 120.570 -0.220 0.000 2.328 175 I HA 0.135 4.306 4.170 0.001 0.000 0.287 175 I C -0.154 175.876 176.117 -0.145 0.000 1.012 175 I CA -0.452 60.681 61.300 -0.278 0.000 1.195 175 I CB 1.368 39.139 38.000 -0.382 0.000 1.350 175 I HN 0.517 nan 8.210 nan 0.000 0.464 176 D N 7.449 127.770 120.400 -0.131 0.000 2.398 176 D HA 0.069 4.710 4.640 0.001 0.000 0.250 176 D C 1.069 177.353 176.300 -0.027 0.000 1.287 176 D CA 0.139 54.100 54.000 -0.065 0.000 0.992 176 D CB 0.788 41.545 40.800 -0.072 0.000 1.071 176 D HN 0.506 nan 8.370 nan 0.000 0.514 177 L N 3.263 124.497 121.223 0.017 0.000 2.127 177 L HA -0.217 4.124 4.340 0.001 0.000 0.211 177 L C 2.003 178.958 176.870 0.143 0.000 1.089 177 L CA 0.735 55.624 54.840 0.081 0.000 0.757 177 L CB -0.339 41.795 42.059 0.124 0.000 0.899 177 L HN 0.302 nan 8.230 nan 0.000 0.434 178 N N 0.281 119.062 118.700 0.135 0.000 2.171 178 N HA -0.083 4.658 4.740 0.001 0.000 0.184 178 N C 1.694 177.333 175.510 0.215 0.000 1.021 178 N CA 1.125 54.303 53.050 0.213 0.000 0.854 178 N CB -0.004 38.543 38.487 0.101 0.000 0.994 178 N HN 0.323 nan 8.380 nan 0.000 0.426 179 R N -0.630 119.924 120.500 0.091 0.000 2.362 179 R HA 0.248 4.589 4.340 0.001 0.000 0.227 179 R C 0.697 177.008 176.300 0.019 0.000 0.905 179 R CA 0.389 56.521 56.100 0.052 0.000 1.067 179 R CB 0.418 30.726 30.300 0.015 0.000 1.078 179 R HN 0.095 nan 8.270 nan 0.000 0.516 180 G N 2.120 110.926 108.800 0.011 0.000 2.225 180 G HA2 -0.318 3.643 3.960 0.001 0.000 0.267 180 G HA3 -0.318 3.643 3.960 0.001 0.000 0.267 180 G C -0.395 174.484 174.900 -0.034 0.000 1.024 180 G CA 0.321 45.425 45.100 0.006 0.000 0.784 180 G HN 0.403 nan 8.290 nan 0.000 0.507 181 E N -0.897 119.251 120.200 -0.086 0.000 2.191 181 E HA 0.620 4.971 4.350 0.001 0.000 0.278 181 E C -0.041 176.430 176.600 -0.215 0.000 0.972 181 E CA -0.956 55.365 56.400 -0.130 0.000 0.804 181 E CB 1.363 30.987 29.700 -0.127 0.000 1.110 181 E HN 0.120 nan 8.360 nan 0.000 0.394 182 L N 2.761 123.833 121.223 -0.251 0.000 2.360 182 L HA 0.436 4.776 4.340 0.001 0.000 0.271 182 L C -0.212 176.512 176.870 -0.244 0.000 1.057 182 L CA -0.053 54.607 54.840 -0.300 0.000 0.803 182 L CB 0.839 42.691 42.059 -0.344 0.000 1.207 182 L HN 0.369 nan 8.230 nan 0.000 0.445 183 K N 1.834 122.104 120.400 -0.217 0.000 2.513 183 K HA 0.442 4.763 4.320 0.001 0.000 0.251 183 K C -1.641 174.877 176.600 -0.135 0.000 0.939 183 K CA -0.947 55.233 56.287 -0.178 0.000 0.793 183 K CB 2.372 34.779 32.500 -0.155 0.000 1.241 183 K HN 0.230 nan 8.250 nan 0.000 0.431 184 L N 5.455 126.624 121.223 -0.089 0.000 2.349 184 L HA 0.508 4.849 4.340 0.001 0.000 0.275 184 L C -0.492 176.392 176.870 0.023 0.000 1.115 184 L CA -0.008 54.783 54.840 -0.082 0.000 0.820 184 L CB 0.479 42.492 42.059 -0.077 0.000 1.135 184 L HN 0.600 nan 8.230 nan 0.000 0.445 185 I N -0.066 120.485 120.570 -0.032 0.000 3.145 185 I HA 0.615 4.785 4.170 0.001 0.000 0.313 185 I C -0.842 175.272 176.117 -0.005 0.000 1.122 185 I CA -1.085 60.230 61.300 0.025 0.000 0.987 185 I CB 1.897 39.858 38.000 -0.066 0.000 1.236 185 I HN 0.556 nan 8.210 nan 0.000 0.453 186 D N 1.617 122.019 120.400 0.003 0.000 3.729 186 D HA -0.220 4.421 4.640 0.001 0.000 0.242 186 D C -0.845 175.300 176.300 -0.259 0.000 1.091 186 D CA 0.682 54.631 54.000 -0.084 0.000 1.096 186 D CB -0.804 39.885 40.800 -0.186 0.000 0.901 186 D HN 0.576 nan 8.370 nan 0.000 0.416 187 F N 0.434 120.235 119.950 -0.247 0.000 2.660 187 F HA 0.363 4.890 4.527 0.001 0.000 0.297 187 F C 2.242 177.862 175.800 -0.299 0.000 1.132 187 F CA 0.300 58.076 58.000 -0.373 0.000 1.372 187 F CB 0.682 39.544 39.000 -0.230 0.000 1.003 187 F HN 0.387 nan 8.300 nan 0.000 0.524 188 G N -1.057 107.666 108.800 -0.129 0.000 3.026 188 G HA2 -0.015 3.946 3.960 0.001 0.000 0.208 188 G HA3 -0.015 3.946 3.960 0.001 0.000 0.208 188 G C 1.003 175.796 174.900 -0.179 0.000 1.169 188 G CA 0.373 45.394 45.100 -0.132 0.000 0.788 188 G HN 0.315 nan 8.290 nan 0.000 0.533 189 S N -0.665 114.895 115.700 -0.233 0.000 2.733 189 S HA 0.337 4.807 4.470 0.001 0.000 0.247 189 S C 1.260 175.720 174.600 -0.233 0.000 1.043 189 S CA -0.147 57.899 58.200 -0.256 0.000 1.066 189 S CB 1.075 64.087 63.200 -0.313 0.000 1.045 189 S HN 0.463 nan 8.310 nan 0.000 0.586 190 G N 1.381 110.057 108.800 -0.206 0.000 2.621 190 G HA2 0.700 4.661 3.960 0.001 0.000 0.271 190 G HA3 0.700 4.661 3.960 0.001 0.000 0.271 190 G C -0.371 174.504 174.900 -0.042 0.000 1.236 190 G CA 0.066 45.094 45.100 -0.120 0.000 0.958 190 G HN 0.547 nan 8.290 nan 0.000 0.512 191 A N -1.115 121.718 122.820 0.022 0.000 2.593 191 A HA 0.670 4.990 4.320 0.001 0.000 0.290 191 A C -0.613 177.036 177.584 0.109 0.000 1.126 191 A CA -0.758 51.325 52.037 0.077 0.000 0.695 191 A CB 0.804 19.904 19.000 0.166 0.000 1.290 191 A HN 0.681 nan 8.150 nan 0.000 0.414 192 L N 1.056 122.343 121.223 0.106 0.000 2.416 192 L HA 0.200 4.541 4.340 0.001 0.000 0.272 192 L C 0.110 177.064 176.870 0.140 0.000 1.161 192 L CA -0.425 54.467 54.840 0.087 0.000 0.845 192 L CB 0.626 42.710 42.059 0.043 0.000 1.119 192 L HN 0.709 nan 8.230 nan 0.000 0.464 193 L N 5.312 126.600 121.223 0.108 0.000 2.456 193 L HA 0.219 4.560 4.340 0.001 0.000 0.272 193 L C -0.054 176.857 176.870 0.069 0.000 1.189 193 L CA 0.516 55.422 54.840 0.112 0.000 0.846 193 L CB 0.177 42.254 42.059 0.030 0.000 1.111 193 L HN 0.659 nan 8.230 nan 0.000 0.475 194 K N 1.838 122.278 120.400 0.067 0.000 2.555 194 K HA 0.444 4.764 4.320 0.001 0.000 0.279 194 K C -0.916 175.667 176.600 -0.029 0.000 0.986 194 K CA -0.846 55.414 56.287 -0.045 0.000 0.880 194 K CB 1.201 33.591 32.500 -0.183 0.000 1.474 194 K HN 0.349 nan 8.250 nan 0.000 0.433 195 D N 1.030 121.408 120.400 -0.037 0.000 2.349 195 D HA 0.010 4.651 4.640 0.001 0.000 0.214 195 D C 0.134 176.455 176.300 0.036 0.000 1.063 195 D CA 0.489 54.502 54.000 0.022 0.000 0.847 195 D CB 0.593 41.403 40.800 0.016 0.000 0.933 195 D HN 0.697 nan 8.370 nan 0.000 0.513 196 T N -1.510 112.980 114.554 -0.107 0.000 2.849 196 T HA 0.379 4.729 4.350 0.001 0.000 0.276 196 T C 0.518 174.967 174.700 -0.418 0.000 0.971 196 T CA -0.756 61.245 62.100 -0.165 0.000 0.949 196 T CB 1.986 70.737 68.868 -0.194 0.000 1.093 196 T HN -0.206 nan 8.240 nan 0.000 0.545 197 V N 0.558 120.179 119.914 -0.488 0.000 2.732 197 V HA 0.356 4.477 4.120 0.001 0.000 0.297 197 V C -1.237 174.490 176.094 -0.612 0.000 1.060 197 V CA -0.683 61.184 62.300 -0.722 0.000 1.038 197 V CB 0.246 31.775 31.823 -0.491 0.000 1.003 197 V HN 0.761 nan 8.190 nan 0.000 0.481 198 Y N 3.004 122.936 120.300 -0.613 0.000 2.330 198 Y HA 0.402 4.953 4.550 0.001 0.000 0.336 198 Y C 1.220 176.881 175.900 -0.400 0.000 1.036 198 Y CA -0.085 57.659 58.100 -0.592 0.000 1.125 198 Y CB 1.943 39.737 38.460 -1.110 0.000 1.194 198 Y HN 0.721 nan 8.280 nan 0.000 0.469 199 T N -2.800 111.772 114.554 0.030 0.000 3.084 199 T HA 0.133 4.483 4.350 0.001 0.000 0.270 199 T C -0.447 174.474 174.700 0.369 0.000 1.008 199 T CA -0.422 61.805 62.100 0.213 0.000 0.900 199 T CB -0.214 68.732 68.868 0.130 0.000 1.084 199 T HN 0.633 nan 8.240 nan 0.000 0.538 200 D N 0.404 120.987 120.400 0.305 0.000 2.575 200 D HA 0.574 5.215 4.640 0.001 0.000 0.236 200 D C -1.299 175.101 176.300 0.168 0.000 1.075 200 D CA -0.882 53.275 54.000 0.261 0.000 0.860 200 D CB 2.428 43.321 40.800 0.154 0.000 1.475 200 D HN 0.149 nan 8.370 nan 0.000 0.474 201 F N 0.741 120.508 119.950 -0.305 0.000 2.652 201 F HA 0.294 4.822 4.527 0.001 0.000 0.320 201 F C -1.955 173.592 175.800 -0.422 0.000 1.115 201 F CA -0.671 56.955 58.000 -0.622 0.000 1.053 201 F CB 2.132 40.170 39.000 -1.603 0.000 1.297 201 F HN 0.300 nan 8.300 nan 0.000 0.471 202 D N 3.652 123.405 120.400 -1.079 0.000 2.940 202 D HA 0.358 4.998 4.640 0.001 0.000 0.366 202 D C 0.131 175.908 176.300 -0.871 0.000 1.446 202 D CA 0.382 53.931 54.000 -0.752 0.000 0.780 202 D CB 0.357 40.941 40.800 -0.360 0.000 1.206 202 D HN 0.769 nan 8.370 nan 0.000 0.454 203 G N -1.100 106.747 108.800 -1.590 0.000 2.736 203 G HA2 0.426 4.387 3.960 0.001 0.000 0.229 203 G HA3 0.426 4.387 3.960 0.001 0.000 0.229 203 G C -0.250 174.415 174.900 -0.392 0.000 1.380 203 G CA -0.422 44.164 45.100 -0.856 0.000 1.040 203 G HN 0.132 nan 8.290 nan 0.000 0.568 204 T N 0.480 115.006 114.554 -0.046 0.000 2.729 204 T HA 0.213 4.563 4.350 0.001 0.000 0.296 204 T C 1.468 176.366 174.700 0.329 0.000 0.928 204 T CA -0.285 61.885 62.100 0.116 0.000 1.045 204 T CB 1.710 70.632 68.868 0.089 0.000 0.902 204 T HN 0.526 nan 8.240 nan 0.000 0.500 205 R N 2.826 123.504 120.500 0.297 0.000 2.096 205 R HA -0.131 4.209 4.340 0.001 0.000 0.240 205 R C 2.202 178.674 176.300 0.288 0.000 1.139 205 R CA 1.995 58.298 56.100 0.339 0.000 0.952 205 R CB -0.529 29.933 30.300 0.270 0.000 0.854 205 R HN 0.641 nan 8.270 nan 0.000 0.436 206 V N -2.127 117.950 119.914 0.272 0.000 3.241 206 V HA -0.104 4.016 4.120 0.001 0.000 0.269 206 V C 0.947 177.173 176.094 0.221 0.000 1.151 206 V CA 1.231 63.664 62.300 0.222 0.000 1.158 206 V CB -0.675 31.235 31.823 0.145 0.000 0.764 206 V HN 0.269 nan 8.190 nan 0.000 0.508 207 Y N 1.294 121.733 120.300 0.232 0.000 2.467 207 Y HA 0.406 4.956 4.550 0.001 0.000 0.250 207 Y C 1.681 177.750 175.900 0.283 0.000 1.155 207 Y CA 0.128 58.390 58.100 0.271 0.000 1.249 207 Y CB 0.282 38.853 38.460 0.185 0.000 1.146 207 Y HN 0.412 nan 8.280 nan 0.000 0.524 208 S N 2.310 118.156 115.700 0.243 0.000 2.584 208 S HA 0.381 4.852 4.470 0.001 0.000 0.273 208 S C -2.662 171.713 174.600 -0.375 0.000 1.311 208 S CA -1.465 56.617 58.200 -0.197 0.000 1.034 208 S CB 1.371 64.356 63.200 -0.358 0.000 0.939 208 S HN -0.040 nan 8.310 nan 0.000 0.513 209 P HA 0.292 nan 4.420 nan 0.000 0.276 209 P C -2.098 174.713 177.300 -0.815 0.000 1.244 209 P CA -1.874 60.446 63.100 -1.300 0.000 0.801 209 P CB 0.449 31.657 31.700 -0.820 0.000 1.006 210 P HA -0.191 nan 4.420 nan 0.000 0.218 210 P C 1.345 178.441 177.300 -0.340 0.000 1.148 210 P CA 1.638 64.410 63.100 -0.545 0.000 0.822 210 P CB -0.091 31.308 31.700 -0.503 0.000 0.784 211 E N -0.258 119.807 120.200 -0.226 0.000 2.106 211 E HA -0.196 4.154 4.350 0.001 0.000 0.192 211 E C 2.146 178.791 176.600 0.076 0.000 0.984 211 E CA 0.911 57.321 56.400 0.016 0.000 0.806 211 E CB -1.616 28.188 29.700 0.173 0.000 0.750 211 E HN 0.447 nan 8.360 nan 0.000 0.458 212 W N 2.023 123.240 121.300 -0.137 0.000 2.388 212 W HA -0.120 4.540 4.660 0.001 0.000 0.294 212 W C 1.671 178.175 176.519 -0.025 0.000 1.212 212 W CA 0.736 58.033 57.345 -0.081 0.000 1.271 212 W CB 0.013 29.231 29.460 -0.403 0.000 1.126 212 W HN -0.062 nan 8.180 nan 0.000 0.535 213 I N 1.312 121.679 120.570 -0.338 0.000 2.252 213 I HA -0.234 3.937 4.170 0.001 0.000 0.245 213 I C 2.465 178.345 176.117 -0.396 0.000 1.102 213 I CA 1.485 62.562 61.300 -0.371 0.000 1.385 213 I CB -1.066 36.792 38.000 -0.237 0.000 1.064 213 I HN 0.053 nan 8.210 nan 0.000 0.414 214 R N -0.526 119.682 120.500 -0.486 0.000 2.090 214 R HA -0.054 4.286 4.340 0.001 0.000 0.219 214 R C 1.462 177.373 176.300 -0.648 0.000 1.100 214 R CA 1.014 56.706 56.100 -0.681 0.000 0.991 214 R CB -0.006 29.638 30.300 -1.093 0.000 0.893 214 R HN 0.311 nan 8.270 nan 0.000 0.443 215 Y N -1.101 119.098 120.300 -0.167 0.000 2.500 215 Y HA 0.272 4.822 4.550 0.001 0.000 0.246 215 Y C -0.145 175.718 175.900 -0.062 0.000 1.146 215 Y CA -0.683 57.341 58.100 -0.127 0.000 1.230 215 Y CB -0.368 38.067 38.460 -0.042 0.000 1.214 215 Y HN 0.115 nan 8.280 nan 0.000 0.526 216 H N 0.162 119.094 119.070 -0.229 0.000 2.776 216 H HA -0.194 4.363 4.556 0.001 0.000 0.300 216 H C -0.074 175.394 175.328 0.233 0.000 1.161 216 H CA 0.469 56.330 56.048 -0.313 0.000 1.147 216 H CB -0.717 28.847 29.762 -0.331 0.000 1.366 216 H HN 0.356 nan 8.280 nan 0.000 0.397 217 R N 0.434 121.190 120.500 0.426 0.000 2.574 217 R HA 0.488 4.829 4.340 0.001 0.000 0.288 217 R C -1.215 175.336 176.300 0.419 0.000 1.004 217 R CA -0.765 55.533 56.100 0.328 0.000 0.895 217 R CB 1.986 32.404 30.300 0.197 0.000 1.191 217 R HN 0.222 nan 8.270 nan 0.000 0.444 218 Y N -1.691 118.722 120.300 0.188 0.000 2.624 218 Y HA 0.448 4.999 4.550 0.001 0.000 0.334 218 Y C -1.363 174.596 175.900 0.098 0.000 1.155 218 Y CA -1.222 56.977 58.100 0.164 0.000 1.046 218 Y CB 1.280 39.794 38.460 0.089 0.000 1.316 218 Y HN 0.417 nan 8.280 nan 0.000 0.457 219 H N 0.980 120.214 119.070 0.274 0.000 2.472 219 H HA 0.309 4.866 4.556 0.001 0.000 0.338 219 H C 0.705 176.224 175.328 0.317 0.000 1.133 219 H CA -0.183 56.006 56.048 0.235 0.000 1.216 219 H CB 2.236 32.069 29.762 0.119 0.000 1.497 219 H HN 1.115 nan 8.280 nan 0.000 0.500 220 G N 2.789 111.839 108.800 0.417 0.000 2.631 220 G HA2 -0.343 3.617 3.960 0.001 0.000 0.219 220 G HA3 -0.343 3.617 3.960 0.001 0.000 0.219 220 G C 1.634 176.626 174.900 0.153 0.000 1.214 220 G CA 0.910 46.146 45.100 0.227 0.000 0.785 220 G HN 0.554 nan 8.290 nan 0.000 0.596 221 R N 0.749 121.304 120.500 0.093 0.000 2.073 221 R HA -0.037 4.304 4.340 0.001 0.000 0.234 221 R C 3.165 179.480 176.300 0.026 0.000 1.134 221 R CA 1.794 57.919 56.100 0.042 0.000 0.952 221 R CB -0.572 29.683 30.300 -0.075 0.000 0.850 221 R HN 0.537 nan 8.270 nan 0.000 0.433 222 S N 0.884 116.620 115.700 0.060 0.000 2.382 222 S HA -0.121 4.349 4.470 0.001 0.000 0.228 222 S C 2.271 176.956 174.600 0.142 0.000 1.027 222 S CA 1.016 59.260 58.200 0.073 0.000 0.991 222 S CB -0.339 62.916 63.200 0.093 0.000 0.823 222 S HN 0.382 nan 8.310 nan 0.000 0.469 223 A N 2.070 124.988 122.820 0.163 0.000 1.930 223 A HA 0.342 4.662 4.320 0.001 0.000 0.217 223 A C 2.545 180.217 177.584 0.146 0.000 1.175 223 A CA 1.675 53.767 52.037 0.092 0.000 0.627 223 A CB -1.446 17.530 19.000 -0.039 0.000 0.815 223 A HN 0.879 nan 8.150 nan 0.000 0.443 224 A N -0.532 122.397 122.820 0.182 0.000 1.877 224 A HA -0.007 4.314 4.320 0.001 0.000 0.216 224 A C 2.229 179.955 177.584 0.238 0.000 1.186 224 A CA 1.785 53.968 52.037 0.244 0.000 0.620 224 A CB -0.939 18.306 19.000 0.408 0.000 0.822 224 A HN 0.372 nan 8.150 nan 0.000 0.443 225 V N -0.947 119.071 119.914 0.173 0.000 2.343 225 V HA -0.261 3.859 4.120 0.001 0.000 0.247 225 V C 2.254 178.448 176.094 0.166 0.000 1.051 225 V CA 1.777 64.147 62.300 0.118 0.000 1.036 225 V CB -0.942 30.851 31.823 -0.050 0.000 0.654 225 V HN 0.850 nan 8.190 nan 0.000 0.451 226 W N 1.744 123.067 121.300 0.038 0.000 2.302 226 W HA -0.317 4.344 4.660 0.001 0.000 0.320 226 W C 2.818 179.390 176.519 0.088 0.000 1.241 226 W CA 3.017 60.393 57.345 0.051 0.000 1.264 226 W CB -0.718 28.760 29.460 0.030 0.000 1.154 226 W HN 0.510 nan 8.180 nan 0.000 0.483 227 S N 0.654 116.578 115.700 0.375 0.000 2.399 227 S HA -0.234 4.236 4.470 0.001 0.000 0.231 227 S C 2.097 176.843 174.600 0.243 0.000 1.022 227 S CA 1.580 59.990 58.200 0.351 0.000 0.983 227 S CB -1.062 62.346 63.200 0.347 0.000 0.803 227 S HN 0.381 nan 8.310 nan 0.000 0.480 228 L N 1.228 122.577 121.223 0.210 0.000 2.141 228 L HA 0.053 4.393 4.340 0.001 0.000 0.209 228 L C 2.985 179.981 176.870 0.209 0.000 1.094 228 L CA 1.094 56.110 54.840 0.293 0.000 0.763 228 L CB -1.096 41.157 42.059 0.323 0.000 0.908 228 L HN 0.541 nan 8.230 nan 0.000 0.437 229 G N 0.153 108.947 108.800 -0.010 0.000 2.408 229 G HA2 -0.176 3.784 3.960 0.001 0.000 0.217 229 G HA3 -0.176 3.784 3.960 0.001 0.000 0.217 229 G C 1.531 176.274 174.900 -0.263 0.000 1.150 229 G CA 0.244 45.227 45.100 -0.194 0.000 0.776 229 G HN 0.129 nan 8.290 nan 0.000 0.542 230 I N 0.582 120.973 120.570 -0.298 0.000 2.179 230 I HA -0.087 4.083 4.170 0.001 0.000 0.242 230 I C 2.630 178.659 176.117 -0.147 0.000 1.088 230 I CA 0.820 61.907 61.300 -0.355 0.000 1.357 230 I CB -1.022 36.701 38.000 -0.461 0.000 1.051 230 I HN 0.170 nan 8.210 nan 0.000 0.409 231 L N 0.619 121.895 121.223 0.088 0.000 2.083 231 L HA -0.180 4.160 4.340 0.001 0.000 0.209 231 L C 2.266 179.173 176.870 0.062 0.000 1.083 231 L CA 1.591 56.561 54.840 0.217 0.000 0.752 231 L CB -0.660 41.598 42.059 0.332 0.000 0.899 231 L HN 0.127 nan 8.230 nan 0.000 0.433 232 L N -1.564 119.589 121.223 -0.117 0.000 2.072 232 L HA -0.175 4.166 4.340 0.001 0.000 0.205 232 L C 2.356 179.079 176.870 -0.245 0.000 1.079 232 L CA 1.771 56.383 54.840 -0.381 0.000 0.752 232 L CB -1.086 40.465 42.059 -0.846 0.000 0.906 232 L HN 0.438 nan 8.230 nan 0.000 0.436 233 Y N 0.421 120.535 120.300 -0.310 0.000 2.165 233 Y HA -0.302 4.248 4.550 0.001 0.000 0.286 233 Y C 2.401 178.162 175.900 -0.231 0.000 1.155 233 Y CA 2.167 60.080 58.100 -0.311 0.000 1.164 233 Y CB -0.423 37.760 38.460 -0.461 0.000 0.978 233 Y HN 0.472 nan 8.280 nan 0.000 0.513 234 D N -0.462 119.963 120.400 0.043 0.000 2.123 234 D HA -0.237 4.403 4.640 0.001 0.000 0.196 234 D C 2.081 178.373 176.300 -0.014 0.000 0.992 234 D CA 2.012 56.039 54.000 0.045 0.000 0.833 234 D CB -0.198 40.666 40.800 0.106 0.000 0.954 234 D HN 0.444 nan 8.370 nan 0.000 0.455 235 M N -0.378 119.214 119.600 -0.012 0.000 2.132 235 M HA -0.086 4.395 4.480 0.001 0.000 0.263 235 M C 2.167 178.431 176.300 -0.059 0.000 1.065 235 M CA 1.131 56.441 55.300 0.016 0.000 1.122 235 M CB -0.001 32.640 32.600 0.069 0.000 1.365 235 M HN 0.120 nan 8.290 nan 0.000 0.411 236 V N -4.362 115.459 119.914 -0.155 0.000 3.541 236 V HA -0.001 4.120 4.120 0.001 0.000 0.267 236 V C 1.335 177.288 176.094 -0.236 0.000 1.213 236 V CA 0.551 62.745 62.300 -0.177 0.000 1.149 236 V CB -0.650 31.050 31.823 -0.205 0.000 0.822 236 V HN 0.521 nan 8.190 nan 0.000 0.462 237 C N 0.476 119.577 119.300 -0.333 0.000 3.364 237 C HA 0.702 5.162 4.460 0.001 0.000 0.340 237 C C 2.148 177.044 174.990 -0.158 0.000 1.336 237 C CA 0.355 59.170 59.018 -0.338 0.000 1.778 237 C CB -0.055 27.234 27.740 -0.752 0.000 2.398 237 C HN 0.896 nan 8.230 nan 0.000 0.667 238 G N 1.296 110.030 108.800 -0.110 0.000 2.199 238 G HA2 -0.194 3.766 3.960 0.001 0.000 0.254 238 G HA3 -0.194 3.766 3.960 0.001 0.000 0.254 238 G C -0.485 174.395 174.900 -0.033 0.000 0.982 238 G CA 0.725 45.789 45.100 -0.060 0.000 0.632 238 G HN 0.541 nan 8.290 nan 0.000 0.529 239 D N -0.869 119.532 120.400 0.003 0.000 2.596 239 D HA 0.591 5.232 4.640 0.001 0.000 0.262 239 D C 0.551 176.910 176.300 0.099 0.000 1.210 239 D CA -0.357 53.671 54.000 0.047 0.000 0.873 239 D CB 1.666 42.496 40.800 0.050 0.000 1.408 239 D HN 0.525 nan 8.370 nan 0.000 0.441 240 I N -1.101 119.482 120.570 0.022 0.000 2.662 240 I HA 0.420 4.591 4.170 0.001 0.000 0.291 240 I C -1.733 174.199 176.117 -0.309 0.000 1.046 240 I CA -1.479 59.740 61.300 -0.135 0.000 1.361 240 I CB 1.159 39.027 38.000 -0.219 0.000 1.429 240 I HN 0.261 nan 8.210 nan 0.000 0.558 241 P HA 0.078 nan 4.420 nan 0.000 0.224 241 P C -0.187 176.658 177.300 -0.758 0.000 1.157 241 P CA 1.013 63.348 63.100 -1.276 0.000 0.799 241 P CB 0.134 30.444 31.700 -2.317 0.000 0.809 242 F N -0.101 119.689 119.950 -0.267 0.000 2.507 242 F HA 0.395 4.923 4.527 0.001 0.000 0.325 242 F C 1.384 177.121 175.800 -0.105 0.000 1.116 242 F CA -0.954 56.968 58.000 -0.130 0.000 0.930 242 F CB 1.504 40.467 39.000 -0.063 0.000 1.146 242 F HN -0.304 nan 8.300 nan 0.000 0.447 243 E N 0.672 120.927 120.200 0.091 0.000 2.399 243 E HA 0.082 4.433 4.350 0.001 0.000 0.205 243 E C -0.269 176.168 176.600 -0.271 0.000 0.906 243 E CA 0.408 56.734 56.400 -0.123 0.000 0.998 243 E CB 0.413 29.959 29.700 -0.258 0.000 1.002 243 E HN 0.683 nan 8.360 nan 0.000 0.501 244 H N -0.151 118.967 119.070 0.080 0.000 2.670 244 H HA 0.180 4.737 4.556 0.001 0.000 0.361 244 H C 0.383 175.716 175.328 0.007 0.000 1.169 244 H CA -0.645 55.427 56.048 0.040 0.000 1.198 244 H CB 1.368 31.142 29.762 0.020 0.000 1.700 244 H HN -0.243 nan 8.280 nan 0.000 0.542 245 D N 1.131 121.601 120.400 0.116 0.000 2.123 245 D HA -0.147 4.494 4.640 0.001 0.000 0.196 245 D C 1.399 177.669 176.300 -0.050 0.000 0.992 245 D CA 1.385 55.392 54.000 0.013 0.000 0.833 245 D CB 0.054 40.852 40.800 -0.003 0.000 0.954 245 D HN 0.592 nan 8.370 nan 0.000 0.455 246 E N 0.654 120.840 120.200 -0.023 0.000 2.153 246 E HA -0.143 4.208 4.350 0.001 0.000 0.194 246 E C 1.984 178.521 176.600 -0.104 0.000 0.988 246 E CA 0.828 57.189 56.400 -0.065 0.000 0.811 246 E CB -0.147 29.523 29.700 -0.049 0.000 0.746 246 E HN 0.429 nan 8.360 nan 0.000 0.466 247 E N -0.019 120.129 120.200 -0.085 0.000 2.107 247 E HA -0.092 4.258 4.350 0.001 0.000 0.191 247 E C 1.978 178.180 176.600 -0.664 0.000 0.982 247 E CA 0.700 56.987 56.400 -0.189 0.000 0.809 247 E CB -0.076 29.656 29.700 0.054 0.000 0.756 247 E HN 0.240 nan 8.360 nan 0.000 0.459 248 I N 0.708 120.933 120.570 -0.574 0.000 2.179 248 I HA -0.279 3.892 4.170 0.001 0.000 0.242 248 I C 2.209 178.078 176.117 -0.412 0.000 1.088 248 I CA 1.116 62.038 61.300 -0.629 0.000 1.357 248 I CB -0.156 37.712 38.000 -0.219 0.000 1.051 248 I HN 0.095 nan 8.210 nan 0.000 0.409 249 I N 0.201 120.597 120.570 -0.290 0.000 2.286 249 I HA -0.277 3.893 4.170 0.001 0.000 0.248 249 I C 2.671 178.696 176.117 -0.153 0.000 1.115 249 I CA 1.265 62.436 61.300 -0.216 0.000 1.392 249 I CB -0.281 37.605 38.000 -0.189 0.000 1.065 249 I HN 0.136 nan 8.210 nan 0.000 0.418 250 R N 1.150 121.553 120.500 -0.161 0.000 2.235 250 R HA -0.043 4.298 4.340 0.001 0.000 0.213 250 R C 1.517 177.788 176.300 -0.048 0.000 1.059 250 R CA 0.873 56.921 56.100 -0.087 0.000 0.997 250 R CB -0.180 30.079 30.300 -0.068 0.000 0.884 250 R HN 0.402 nan 8.270 nan 0.000 0.462 251 G N 1.063 109.794 108.800 -0.115 0.000 2.269 251 G HA2 -0.360 3.601 3.960 0.001 0.000 0.277 251 G HA3 -0.360 3.601 3.960 0.001 0.000 0.277 251 G C -0.227 174.781 174.900 0.179 0.000 1.008 251 G CA 0.868 46.000 45.100 0.054 0.000 0.774 251 G HN 0.445 nan 8.290 nan 0.000 0.511 252 Q N -0.134 119.769 119.800 0.172 0.000 2.322 252 Q HA 0.544 4.884 4.340 0.001 0.000 0.256 252 Q C -0.023 176.145 176.000 0.280 0.000 0.960 252 Q CA -0.440 55.487 55.803 0.207 0.000 0.934 252 Q CB 1.419 30.246 28.738 0.147 0.000 1.200 252 Q HN 0.266 nan 8.270 nan 0.000 0.435 253 V N 6.210 126.224 119.914 0.166 0.000 2.333 253 V HA 0.358 4.479 4.120 0.001 0.000 0.274 253 V C -0.534 175.598 176.094 0.063 0.000 1.028 253 V CA -0.654 61.633 62.300 -0.021 0.000 0.851 253 V CB 0.162 31.932 31.823 -0.089 0.000 1.000 253 V HN 0.717 nan 8.190 nan 0.000 0.456 254 F N 5.891 125.763 119.950 -0.130 0.000 2.436 254 F HA 0.690 5.218 4.527 0.001 0.000 0.340 254 F C -0.628 175.134 175.800 -0.064 0.000 1.113 254 F CA -1.000 56.997 58.000 -0.005 0.000 1.022 254 F CB 1.023 40.034 39.000 0.018 0.000 1.128 254 F HN 0.353 nan 8.300 nan 0.000 0.466 255 F N 6.225 125.702 119.950 -0.789 0.000 2.411 255 F HA 0.377 4.905 4.527 0.001 0.000 0.350 255 F C 1.254 176.548 175.800 -0.844 0.000 1.114 255 F CA -0.317 57.344 58.000 -0.566 0.000 1.135 255 F CB 1.385 40.135 39.000 -0.417 0.000 1.120 255 F HN 0.556 nan 8.300 nan 0.000 0.495 256 R N 0.638 121.034 120.500 -0.173 0.000 2.237 256 R HA 0.226 4.567 4.340 0.001 0.000 0.195 256 R C 0.025 176.327 176.300 0.004 0.000 0.956 256 R CA 0.167 56.301 56.100 0.057 0.000 1.029 256 R CB 0.195 30.613 30.300 0.196 0.000 0.972 256 R HN 0.434 nan 8.270 nan 0.000 0.493 257 Q N 1.074 120.846 119.800 -0.046 0.000 2.297 257 Q HA 0.282 4.623 4.340 0.001 0.000 0.269 257 Q C -0.717 175.245 176.000 -0.063 0.000 1.051 257 Q CA -1.031 54.742 55.803 -0.051 0.000 0.869 257 Q CB 1.713 30.404 28.738 -0.079 0.000 1.346 257 Q HN -0.013 nan 8.270 nan 0.000 0.457 258 R N 1.285 121.744 120.500 -0.069 0.000 2.404 258 R HA 0.233 4.574 4.340 0.001 0.000 0.315 258 R C -1.287 174.938 176.300 -0.126 0.000 1.032 258 R CA 0.175 56.219 56.100 -0.094 0.000 0.992 258 R CB -0.470 29.790 30.300 -0.067 0.000 0.959 258 R HN 0.314 nan 8.270 nan 0.000 0.428 259 V N 3.812 123.599 119.914 -0.212 0.000 2.709 259 V HA 0.202 4.322 4.120 0.001 0.000 0.308 259 V C 0.026 175.926 176.094 -0.323 0.000 1.062 259 V CA -0.902 61.226 62.300 -0.288 0.000 0.901 259 V CB 2.166 33.729 31.823 -0.433 0.000 1.003 259 V HN 0.930 nan 8.190 nan 0.000 0.425 260 S N 2.960 118.530 115.700 -0.216 0.000 2.572 260 S HA 0.109 4.579 4.470 0.001 0.000 0.279 260 S C 1.306 175.776 174.600 -0.216 0.000 1.341 260 S CA 0.280 58.394 58.200 -0.143 0.000 1.043 260 S CB 1.177 64.386 63.200 0.015 0.000 0.887 260 S HN 0.693 nan 8.310 nan 0.000 0.516 261 S N 1.935 117.546 115.700 -0.148 0.000 2.374 261 S HA -0.173 4.298 4.470 0.001 0.000 0.227 261 S C 1.806 176.368 174.600 -0.063 0.000 1.037 261 S CA 1.862 59.982 58.200 -0.133 0.000 1.024 261 S CB -0.572 62.577 63.200 -0.085 0.000 0.861 261 S HN 0.871 nan 8.310 nan 0.000 0.456 262 E N -0.215 119.997 120.200 0.020 0.000 2.051 262 E HA -0.180 4.171 4.350 0.001 0.000 0.192 262 E C 2.360 179.015 176.600 0.091 0.000 0.991 262 E CA 1.246 57.747 56.400 0.169 0.000 0.799 262 E CB -0.315 29.571 29.700 0.310 0.000 0.748 262 E HN 0.527 nan 8.360 nan 0.000 0.449 263 C N 1.197 120.305 119.300 -0.321 0.000 2.429 263 C HA -0.148 4.312 4.460 0.001 0.000 0.277 263 C C 2.650 177.362 174.990 -0.463 0.000 1.262 263 C CA 1.032 59.536 59.018 -0.856 0.000 1.733 263 C CB -0.749 26.293 27.740 -1.164 0.000 2.010 263 C HN 0.416 nan 8.230 nan 0.000 0.483 264 Q N -1.087 118.478 119.800 -0.393 0.000 2.124 264 Q HA -0.236 4.104 4.340 0.001 0.000 0.202 264 Q C 1.985 177.963 176.000 -0.036 0.000 0.977 264 Q CA 2.100 57.694 55.803 -0.349 0.000 0.850 264 Q CB -0.328 28.031 28.738 -0.632 0.000 0.901 264 Q HN 0.864 nan 8.270 nan 0.000 0.429 265 H N 0.439 119.472 119.070 -0.061 0.000 2.357 265 H HA -0.129 4.428 4.556 0.001 0.000 0.301 265 H C 1.814 177.191 175.328 0.081 0.000 1.082 265 H CA 1.418 57.500 56.048 0.057 0.000 1.342 265 H CB -0.084 29.766 29.762 0.148 0.000 1.389 265 H HN 0.167 nan 8.280 nan 0.000 0.511 266 L N 0.139 121.330 121.223 -0.054 0.000 2.027 266 L HA -0.054 4.287 4.340 0.001 0.000 0.206 266 L C 2.219 178.992 176.870 -0.161 0.000 1.074 266 L CA 1.504 56.165 54.840 -0.298 0.000 0.745 266 L CB -0.788 41.012 42.059 -0.432 0.000 0.898 266 L HN 0.420 nan 8.230 nan 0.000 0.433 267 I N -0.476 119.993 120.570 -0.168 0.000 2.118 267 I HA -0.370 3.801 4.170 0.001 0.000 0.241 267 I C 2.652 178.728 176.117 -0.068 0.000 1.070 267 I CA 1.647 62.873 61.300 -0.122 0.000 1.327 267 I CB -0.358 37.642 38.000 0.001 0.000 1.034 267 I HN 0.252 nan 8.210 nan 0.000 0.405 268 R N -0.697 119.804 120.500 0.002 0.000 2.148 268 R HA -0.202 4.138 4.340 0.001 0.000 0.227 268 R C 2.073 178.410 176.300 0.062 0.000 1.103 268 R CA 1.148 57.266 56.100 0.030 0.000 0.983 268 R CB -0.298 30.051 30.300 0.082 0.000 0.874 268 R HN 0.471 nan 8.270 nan 0.000 0.451 269 W N 0.784 121.946 121.300 -0.231 0.000 2.379 269 W HA -0.154 4.506 4.660 0.001 0.000 0.307 269 W C 1.892 178.352 176.519 -0.099 0.000 1.200 269 W CA 0.176 57.400 57.345 -0.201 0.000 1.297 269 W CB -0.866 28.411 29.460 -0.306 0.000 1.140 269 W HN -0.003 nan 8.180 nan 0.000 0.507 270 C N 0.187 119.490 119.300 0.005 0.000 2.425 270 C HA -0.128 4.333 4.460 0.001 0.000 0.277 270 C C 2.385 177.327 174.990 -0.080 0.000 1.280 270 C CA 0.680 59.642 59.018 -0.093 0.000 1.744 270 C CB -1.491 26.186 27.740 -0.105 0.000 1.989 270 C HN 0.097 nan 8.230 nan 0.000 0.491 271 L N 1.147 122.270 121.223 -0.166 0.000 2.737 271 L HA 0.243 4.583 4.340 0.001 0.000 0.236 271 L C 1.122 178.059 176.870 0.111 0.000 1.219 271 L CA -0.499 54.120 54.840 -0.368 0.000 1.021 271 L CB -0.811 40.906 42.059 -0.571 0.000 1.291 271 L HN 0.183 nan 8.230 nan 0.000 0.470 272 A N 0.111 123.063 122.820 0.220 0.000 2.540 272 A HA 0.116 4.437 4.320 0.001 0.000 0.239 272 A C 1.344 179.147 177.584 0.365 0.000 1.061 272 A CA -0.092 52.107 52.037 0.271 0.000 0.758 272 A CB 0.407 19.565 19.000 0.263 0.000 0.991 272 A HN 0.395 nan 8.150 nan 0.000 0.502 273 L N 1.408 122.802 121.223 0.286 0.000 2.083 273 L HA -0.095 4.245 4.340 0.001 0.000 0.209 273 L C 1.367 178.329 176.870 0.152 0.000 1.083 273 L CA 1.206 56.180 54.840 0.224 0.000 0.752 273 L CB -0.217 41.925 42.059 0.138 0.000 0.899 273 L HN 0.690 nan 8.230 nan 0.000 0.433 274 R N -0.057 120.532 120.500 0.148 0.000 2.234 274 R HA 0.111 4.451 4.340 0.001 0.000 0.324 274 R C -1.535 174.841 176.300 0.127 0.000 1.054 274 R CA -1.611 54.560 56.100 0.118 0.000 0.912 274 R CB 0.765 31.126 30.300 0.101 0.000 1.030 274 R HN -0.105 nan 8.270 nan 0.000 0.455 275 P HA -0.260 nan 4.420 nan 0.000 0.217 275 P C 1.089 178.430 177.300 0.068 0.000 1.151 275 P CA 1.517 64.676 63.100 0.098 0.000 0.849 275 P CB 0.234 31.987 31.700 0.088 0.000 0.787 276 S N -1.577 114.156 115.700 0.054 0.000 2.423 276 S HA -0.132 4.339 4.470 0.001 0.000 0.231 276 S C 1.585 176.240 174.600 0.092 0.000 1.014 276 S CA 1.169 59.396 58.200 0.045 0.000 0.965 276 S CB -1.094 62.124 63.200 0.030 0.000 0.785 276 S HN 0.077 nan 8.310 nan 0.000 0.495 277 D N 1.589 122.069 120.400 0.132 0.000 2.312 277 D HA 0.084 4.724 4.640 0.001 0.000 0.211 277 D C 0.766 177.223 176.300 0.261 0.000 0.964 277 D CA 0.415 54.545 54.000 0.216 0.000 0.877 277 D CB -0.127 40.801 40.800 0.214 0.000 0.924 277 D HN 0.503 nan 8.370 nan 0.000 0.515 278 R N 1.312 121.875 120.500 0.106 0.000 2.641 278 R HA 0.205 4.545 4.340 0.001 0.000 0.269 278 R C -2.131 173.969 176.300 -0.333 0.000 1.074 278 R CA -1.152 54.899 56.100 -0.082 0.000 1.133 278 R CB 0.226 30.509 30.300 -0.027 0.000 1.029 278 R HN 0.029 nan 8.270 nan 0.000 0.488 279 P HA 0.018 nan 4.420 nan 0.000 0.274 279 P C -0.404 176.586 177.300 -0.516 0.000 1.237 279 P CA -0.332 62.176 63.100 -0.986 0.000 0.793 279 P CB 0.788 31.501 31.700 -1.645 0.000 0.977 280 T N -1.510 112.820 114.554 -0.373 0.000 2.788 280 T HA 0.228 4.579 4.350 0.001 0.000 0.280 280 T C 1.152 175.689 174.700 -0.272 0.000 0.984 280 T CA -0.248 61.656 62.100 -0.328 0.000 0.972 280 T CB -0.086 68.684 68.868 -0.162 0.000 1.039 280 T HN 0.076 nan 8.240 nan 0.000 0.530 281 F N 0.178 120.078 119.950 -0.083 0.000 2.171 281 F HA 0.045 4.572 4.527 0.001 0.000 0.300 281 F C 2.656 178.398 175.800 -0.096 0.000 1.090 281 F CA 1.401 59.335 58.000 -0.110 0.000 1.293 281 F CB -0.857 38.075 39.000 -0.113 0.000 1.013 281 F HN 0.835 nan 8.300 nan 0.000 0.486 282 E N 0.529 120.800 120.200 0.118 0.000 2.051 282 E HA -0.231 4.120 4.350 0.001 0.000 0.192 282 E C 2.019 178.681 176.600 0.103 0.000 0.991 282 E CA 1.569 58.024 56.400 0.091 0.000 0.799 282 E CB -0.160 29.590 29.700 0.083 0.000 0.748 282 E HN 0.481 nan 8.360 nan 0.000 0.449 283 E N 0.191 120.424 120.200 0.054 0.000 2.160 283 E HA -0.188 4.162 4.350 0.001 0.000 0.195 283 E C 2.179 178.853 176.600 0.124 0.000 0.991 283 E CA 1.137 57.589 56.400 0.087 0.000 0.810 283 E CB -0.062 29.574 29.700 -0.107 0.000 0.742 283 E HN 0.450 nan 8.360 nan 0.000 0.466 284 I N 0.848 121.438 120.570 0.033 0.000 2.233 284 I HA -0.259 3.911 4.170 0.001 0.000 0.243 284 I C 2.335 178.625 176.117 0.288 0.000 1.093 284 I CA 1.096 62.478 61.300 0.137 0.000 1.380 284 I CB -0.313 37.746 38.000 0.099 0.000 1.067 284 I HN 0.085 nan 8.210 nan 0.000 0.413 285 Q N 0.593 120.509 119.800 0.194 0.000 2.291 285 Q HA -0.102 4.239 4.340 0.001 0.000 0.205 285 Q C 1.151 177.395 176.000 0.405 0.000 0.970 285 Q CA 0.849 56.812 55.803 0.267 0.000 0.876 285 Q CB -0.101 28.610 28.738 -0.046 0.000 0.935 285 Q HN 0.492 nan 8.270 nan 0.000 0.455 286 N N 0.034 118.929 118.700 0.325 0.000 2.322 286 N HA -0.020 4.720 4.740 0.001 0.000 0.194 286 N C -0.369 175.345 175.510 0.340 0.000 1.126 286 N CA 0.185 53.412 53.050 0.296 0.000 0.845 286 N CB 0.086 38.713 38.487 0.234 0.000 0.976 286 N HN 0.246 nan 8.380 nan 0.000 0.475 287 H N 1.237 120.510 119.070 0.338 0.000 2.815 287 H HA 0.100 4.657 4.556 0.001 0.000 0.350 287 H C -1.279 174.232 175.328 0.305 0.000 1.080 287 H CA -0.950 55.327 56.048 0.380 0.000 1.433 287 H CB 1.194 31.242 29.762 0.477 0.000 1.432 287 H HN -0.056 nan 8.280 nan 0.000 0.592 288 P HA -0.144 nan 4.420 nan 0.000 0.218 288 P C 1.060 178.465 177.300 0.174 0.000 1.149 288 P CA 1.013 64.137 63.100 0.039 0.000 0.817 288 P CB -0.031 31.634 31.700 -0.059 0.000 0.785 289 W N -0.270 121.161 121.300 0.220 0.000 2.425 289 W HA -0.039 4.622 4.660 0.001 0.000 0.277 289 W C 1.655 178.306 176.519 0.221 0.000 1.231 289 W CA 1.306 58.796 57.345 0.242 0.000 1.248 289 W CB -0.480 29.181 29.460 0.335 0.000 1.117 289 W HN -0.196 nan 8.180 nan 0.000 0.568 290 M N 0.995 120.755 119.600 0.267 0.000 2.618 290 M HA 0.027 4.508 4.480 0.001 0.000 0.240 290 M C 0.308 176.584 176.300 -0.040 0.000 1.123 290 M CA 0.721 56.106 55.300 0.143 0.000 1.060 290 M CB -0.735 32.186 32.600 0.536 0.000 1.535 290 M HN -0.126 nan 8.290 nan 0.000 0.507 291 Q N 0.811 120.563 119.800 -0.081 0.000 2.317 291 Q HA 0.121 4.462 4.340 0.001 0.000 0.229 291 Q C 0.161 176.022 176.000 -0.232 0.000 0.984 291 Q CA 0.118 55.837 55.803 -0.139 0.000 0.911 291 Q CB 0.584 29.286 28.738 -0.060 0.000 1.217 291 Q HN 0.288 nan 8.270 nan 0.000 0.501 292 D N -0.902 119.360 120.400 -0.231 0.000 2.800 292 D HA -0.155 4.486 4.640 0.001 0.000 0.232 292 D C -0.152 175.982 176.300 -0.278 0.000 1.137 292 D CA 0.405 54.273 54.000 -0.219 0.000 0.718 292 D CB -1.641 39.061 40.800 -0.164 0.000 1.084 292 D HN 0.307 nan 8.370 nan 0.000 0.432 293 V N 0.647 120.317 119.914 -0.407 0.000 2.673 293 V HA 0.046 4.167 4.120 0.001 0.000 0.303 293 V C 0.850 176.759 176.094 -0.308 0.000 1.046 293 V CA -0.122 61.908 62.300 -0.450 0.000 1.126 293 V CB 0.717 32.029 31.823 -0.852 0.000 0.934 293 V HN 0.163 nan 8.190 nan 0.000 0.487 294 L N 7.050 128.150 121.223 -0.206 0.000 2.426 294 L HA 0.300 4.641 4.340 0.001 0.000 0.271 294 L C 0.268 177.080 176.870 -0.097 0.000 1.169 294 L CA -0.223 54.546 54.840 -0.118 0.000 0.836 294 L CB 0.823 42.848 42.059 -0.057 0.000 1.112 294 L HN 0.548 nan 8.230 nan 0.000 0.465 295 L N 4.316 125.501 121.223 -0.064 0.000 2.473 295 L HA 0.074 4.414 4.340 0.001 0.000 0.268 295 L C -1.340 175.536 176.870 0.011 0.000 1.215 295 L CA -1.371 53.454 54.840 -0.025 0.000 0.823 295 L CB 0.101 42.151 42.059 -0.016 0.000 1.099 295 L HN 0.433 nan 8.230 nan 0.000 0.483 296 P HA -0.211 nan 4.420 nan 0.000 0.215 296 P C 1.277 178.593 177.300 0.026 0.000 1.157 296 P CA 0.958 64.084 63.100 0.044 0.000 0.874 296 P CB 0.203 31.922 31.700 0.032 0.000 0.790 297 Q N -0.048 119.763 119.800 0.018 0.000 2.170 297 Q HA -0.177 4.163 4.340 0.001 0.000 0.203 297 Q C 2.030 178.026 176.000 -0.008 0.000 0.976 297 Q CA 1.623 57.434 55.803 0.013 0.000 0.858 297 Q CB -0.664 28.092 28.738 0.030 0.000 0.907 297 Q HN 0.297 nan 8.270 nan 0.000 0.433 298 E N -1.259 118.938 120.200 -0.005 0.000 2.051 298 E HA -0.156 4.195 4.350 0.001 0.000 0.192 298 E C 1.861 178.454 176.600 -0.012 0.000 0.991 298 E CA 1.566 57.957 56.400 -0.015 0.000 0.799 298 E CB -0.031 29.659 29.700 -0.018 0.000 0.748 298 E HN 0.343 nan 8.360 nan 0.000 0.449 299 T N 0.651 115.218 114.554 0.023 0.000 2.759 299 T HA -0.177 4.174 4.350 0.001 0.000 0.269 299 T C 1.856 176.593 174.700 0.062 0.000 1.042 299 T CA 1.277 63.428 62.100 0.086 0.000 1.140 299 T CB -0.137 68.797 68.868 0.110 0.000 0.864 299 T HN 0.242 nan 8.240 nan 0.000 0.455 300 A N 1.198 123.988 122.820 -0.051 0.000 1.898 300 A HA 0.001 4.322 4.320 0.001 0.000 0.214 300 A C 2.161 179.451 177.584 -0.490 0.000 1.183 300 A CA 1.213 53.111 52.037 -0.230 0.000 0.622 300 A CB -0.420 18.409 19.000 -0.286 0.000 0.824 300 A HN 0.506 nan 8.150 nan 0.000 0.444 301 E N -0.195 119.784 120.200 -0.369 0.000 2.085 301 E HA -0.179 4.172 4.350 0.001 0.000 0.194 301 E C 1.786 178.302 176.600 -0.139 0.000 0.994 301 E CA 1.505 57.776 56.400 -0.214 0.000 0.801 301 E CB -0.250 29.427 29.700 -0.038 0.000 0.743 301 E HN 0.712 nan 8.360 nan 0.000 0.453 302 I N -0.240 120.235 120.570 -0.158 0.000 2.400 302 I HA -0.163 4.007 4.170 0.001 0.000 0.248 302 I C 1.884 177.776 176.117 -0.375 0.000 1.109 302 I CA 0.889 62.026 61.300 -0.273 0.000 1.425 302 I CB -0.006 37.787 38.000 -0.346 0.000 1.094 302 I HN 0.169 nan 8.210 nan 0.000 0.425 303 H N -1.099 117.949 119.070 -0.037 0.000 2.986 303 H HA 0.270 4.827 4.556 0.001 0.000 0.267 303 H C 1.246 176.624 175.328 0.083 0.000 1.072 303 H CA 0.288 56.346 56.048 0.016 0.000 1.202 303 H CB 1.494 31.257 29.762 0.002 0.000 1.535 303 H HN 0.184 nan 8.280 nan 0.000 0.522 304 L N -0.652 120.641 121.223 0.117 0.000 2.653 304 L HA 0.144 4.485 4.340 0.001 0.000 0.230 304 L C 1.027 178.000 176.870 0.172 0.000 1.055 304 L CA 0.431 55.367 54.840 0.161 0.000 0.880 304 L CB -0.176 41.952 42.059 0.116 0.000 1.195 304 L HN 0.160 nan 8.230 nan 0.000 0.492 305 H N 0.000 119.125 119.070 0.092 0.000 2.539 305 H HA 0.000 4.557 4.556 0.001 0.000 0.296 305 H CA 0.000 56.084 56.048 0.061 0.000 1.023 305 H CB 0.000 29.785 29.762 0.039 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496