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 1sa3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRTELLSKLY DDFGIDQLPH TQHGVTSDRL GKLYEKYILD IFKDIESLKK DATA SEQUENCE YNTNAFPQEK DISSKLLKAL NLDLDNIIDV SSSDTDLGRT IAGGSPKTDA DATA SEQUENCE TIRFTFHNQS SRLVPLNIKH SSKKKVSIAE YDVETICTGV GISDGELKEL DATA SEQUENCE IRKHQNDQSA KLFTPVQKQR LTELLEPYRE RFIRWCVTLR AEKSEGNILH DATA SEQUENCE PDLLIRFQVI DREYVDVTIK NIDDYVSDRI AEGSKARKPG FGTGLNWTYA DATA SEQUENCE SGSKAKKMQF KG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.339 55.300 0.066 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 R N 3.447 123.898 120.500 -0.082 0.000 2.878 2 R HA 0.180 4.519 4.340 -0.001 0.000 0.239 2 R C 0.340 176.587 176.300 -0.088 0.000 1.515 2 R CA 0.259 56.257 56.100 -0.171 0.000 1.210 2 R CB -0.107 30.051 30.300 -0.236 0.000 1.209 2 R HN 0.757 nan 8.270 nan 0.000 0.610 3 T N -2.429 112.091 114.554 -0.057 0.000 2.640 3 T HA -0.051 4.298 4.350 -0.001 0.000 0.316 3 T C 1.347 176.074 174.700 0.044 0.000 1.036 3 T CA -0.515 61.605 62.100 0.034 0.000 1.009 3 T CB 0.977 69.908 68.868 0.105 0.000 1.017 3 T HN 0.523 nan 8.240 nan 0.000 0.530 4 E N -0.582 119.700 120.200 0.135 0.000 2.058 4 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 4 E C 1.966 178.627 176.600 0.102 0.000 0.997 4 E CA 1.130 57.613 56.400 0.139 0.000 0.801 4 E CB -0.186 29.663 29.700 0.248 0.000 0.746 4 E HN 0.578 nan 8.360 nan 0.000 0.450 5 L N 0.862 122.156 121.223 0.119 0.000 2.027 5 L HA -0.125 4.214 4.340 -0.001 0.000 0.206 5 L C 2.219 179.054 176.870 -0.058 0.000 1.074 5 L CA 1.493 56.364 54.840 0.052 0.000 0.745 5 L CB -0.470 41.605 42.059 0.027 0.000 0.898 5 L HN 0.228 nan 8.230 nan 0.000 0.433 6 L N -1.238 119.883 121.223 -0.170 0.000 2.083 6 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 6 L C 2.684 179.493 176.870 -0.101 0.000 1.083 6 L CA 1.501 56.151 54.840 -0.317 0.000 0.752 6 L CB -0.501 41.283 42.059 -0.457 0.000 0.899 6 L HN 0.425 nan 8.230 nan 0.000 0.433 7 S N -0.054 115.595 115.700 -0.085 0.000 2.368 7 S HA -0.267 4.203 4.470 -0.001 0.000 0.225 7 S C 2.071 176.689 174.600 0.030 0.000 1.030 7 S CA 1.781 59.955 58.200 -0.043 0.000 0.999 7 S CB -0.072 63.109 63.200 -0.031 0.000 0.844 7 S HN 0.354 nan 8.310 nan 0.000 0.459 8 K N 0.443 120.859 120.400 0.025 0.000 2.026 8 K HA -0.025 4.295 4.320 -0.001 0.000 0.208 8 K C 2.143 178.778 176.600 0.057 0.000 1.048 8 K CA 1.473 57.783 56.287 0.038 0.000 0.929 8 K CB -0.312 32.210 32.500 0.036 0.000 0.713 8 K HN 0.418 nan 8.250 nan 0.000 0.439 9 L N -0.079 121.172 121.223 0.047 0.000 2.056 9 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 9 L C 2.374 179.325 176.870 0.135 0.000 1.078 9 L CA 1.166 56.057 54.840 0.085 0.000 0.749 9 L CB -0.603 41.401 42.059 -0.092 0.000 0.901 9 L HN 0.190 nan 8.230 nan 0.000 0.433 10 Y N 0.319 120.571 120.300 -0.081 0.000 2.274 10 Y HA -0.283 4.266 4.550 -0.002 0.000 0.290 10 Y C 2.385 178.299 175.900 0.023 0.000 1.145 10 Y CA 1.759 59.829 58.100 -0.051 0.000 1.203 10 Y CB -0.360 38.048 38.460 -0.087 0.000 0.984 10 Y HN 0.271 nan 8.280 nan 0.000 0.533 11 D N -0.527 119.966 120.400 0.154 0.000 2.103 11 D HA -0.149 4.490 4.640 -0.001 0.000 0.199 11 D C 1.585 177.908 176.300 0.037 0.000 0.978 11 D CA 1.507 55.556 54.000 0.082 0.000 0.829 11 D CB -0.065 40.766 40.800 0.052 0.000 0.981 11 D HN 0.149 nan 8.370 nan 0.000 0.464 12 D N -0.548 119.864 120.400 0.020 0.000 2.182 12 D HA -0.157 4.482 4.640 -0.001 0.000 0.201 12 D C 1.207 177.373 176.300 -0.223 0.000 0.986 12 D CA 0.739 54.674 54.000 -0.108 0.000 0.847 12 D CB -0.274 40.431 40.800 -0.159 0.000 0.942 12 D HN 0.361 nan 8.370 nan 0.000 0.467 13 F N -0.010 119.873 119.950 -0.111 0.000 2.732 13 F HA 0.265 4.791 4.527 -0.001 0.000 0.303 13 F C 1.723 177.461 175.800 -0.104 0.000 1.110 13 F CA -0.016 57.903 58.000 -0.134 0.000 1.355 13 F CB 0.144 39.010 39.000 -0.224 0.000 1.081 13 F HN -0.068 nan 8.300 nan 0.000 0.565 14 G N 0.974 109.807 108.800 0.055 0.000 2.321 14 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.287 14 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.287 14 G C 1.205 176.137 174.900 0.053 0.000 1.018 14 G CA 0.569 45.694 45.100 0.040 0.000 0.855 14 G HN 0.275 nan 8.290 nan 0.000 0.507 15 I N 0.825 121.429 120.570 0.057 0.000 2.127 15 I HA -0.119 4.050 4.170 -0.001 0.000 0.241 15 I C 2.172 178.350 176.117 0.100 0.000 1.075 15 I CA 1.947 63.274 61.300 0.046 0.000 1.334 15 I CB -0.797 37.209 38.000 0.011 0.000 1.040 15 I HN 0.172 nan 8.210 nan 0.000 0.405 16 D N 0.279 120.756 120.400 0.128 0.000 2.378 16 D HA -0.144 4.496 4.640 -0.001 0.000 0.222 16 D C 1.960 178.315 176.300 0.090 0.000 0.980 16 D CA 0.663 54.737 54.000 0.123 0.000 0.907 16 D CB -0.039 40.827 40.800 0.110 0.000 0.899 16 D HN 0.372 nan 8.370 nan 0.000 0.527 17 Q N -0.350 119.490 119.800 0.066 0.000 2.392 17 Q HA 0.226 4.565 4.340 -0.001 0.000 0.203 17 Q C 0.320 176.344 176.000 0.039 0.000 0.917 17 Q CA 0.054 55.881 55.803 0.041 0.000 0.939 17 Q CB 0.449 29.202 28.738 0.025 0.000 1.063 17 Q HN 0.256 nan 8.270 nan 0.000 0.516 18 L N 2.334 123.592 121.223 0.059 0.000 2.281 18 L HA 0.312 4.651 4.340 -0.001 0.000 0.285 18 L C -2.061 174.859 176.870 0.083 0.000 1.074 18 L CA -2.010 52.861 54.840 0.052 0.000 0.817 18 L CB 0.686 42.772 42.059 0.045 0.000 1.168 18 L HN -0.086 nan 8.230 nan 0.000 0.434 19 P HA -0.040 nan 4.420 nan 0.000 0.266 19 P C 0.332 177.686 177.300 0.090 0.000 1.193 19 P CA 0.108 63.218 63.100 0.017 0.000 0.770 19 P CB 0.384 32.068 31.700 -0.026 0.000 0.836 20 H N 0.056 119.084 119.070 -0.069 0.000 2.521 20 H HA -0.084 4.471 4.556 -0.001 0.000 0.286 20 H C 1.458 176.597 175.328 -0.316 0.000 1.034 20 H CA 1.331 57.320 56.048 -0.098 0.000 1.278 20 H CB -0.108 29.645 29.762 -0.015 0.000 1.386 20 H HN 0.508 nan 8.280 nan 0.000 0.567 21 T N -1.273 113.183 114.554 -0.163 0.000 3.113 21 T HA -0.036 4.313 4.350 -0.001 0.000 0.256 21 T C 1.231 175.701 174.700 -0.383 0.000 1.131 21 T CA 0.141 62.048 62.100 -0.321 0.000 1.074 21 T CB 0.189 68.995 68.868 -0.104 0.000 0.944 21 T HN 0.177 nan 8.240 nan 0.000 0.516 22 Q N 1.335 120.976 119.800 -0.264 0.000 3.122 22 Q HA 0.139 4.478 4.340 -0.001 0.000 0.360 22 Q C 0.596 176.530 176.000 -0.110 0.000 1.300 22 Q CA -0.201 55.521 55.803 -0.136 0.000 0.982 22 Q CB -0.119 28.588 28.738 -0.052 0.000 1.534 22 Q HN 0.664 nan 8.270 nan 0.000 0.474 23 H N -0.038 119.056 119.070 0.040 0.000 2.319 23 H HA -0.145 4.411 4.556 -0.001 0.000 0.297 23 H C 1.948 177.295 175.328 0.033 0.000 1.097 23 H CA 1.687 57.755 56.048 0.035 0.000 1.285 23 H CB -0.209 29.570 29.762 0.030 0.000 1.368 23 H HN 0.506 nan 8.280 nan 0.000 0.495 24 G N 0.639 109.525 108.800 0.142 0.000 2.459 24 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 24 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 24 G C 1.996 176.933 174.900 0.062 0.000 1.183 24 G CA 1.467 46.620 45.100 0.089 0.000 0.776 24 G HN 0.321 nan 8.290 nan 0.000 0.552 25 V N 0.896 120.835 119.914 0.041 0.000 2.407 25 V HA -0.165 3.955 4.120 -0.001 0.000 0.248 25 V C 3.142 179.248 176.094 0.020 0.000 1.055 25 V CA 2.268 64.583 62.300 0.026 0.000 1.049 25 V CB -0.874 30.958 31.823 0.016 0.000 0.662 25 V HN 0.390 nan 8.190 nan 0.000 0.455 26 T N -0.646 113.926 114.554 0.030 0.000 2.708 26 T HA -0.217 4.132 4.350 -0.001 0.000 0.266 26 T C 2.157 176.858 174.700 0.002 0.000 1.037 26 T CA 1.950 64.061 62.100 0.018 0.000 1.146 26 T CB -0.314 68.584 68.868 0.050 0.000 0.865 26 T HN 0.520 nan 8.240 nan 0.000 0.435 27 S N 0.932 116.673 115.700 0.069 0.000 2.356 27 S HA -0.176 4.293 4.470 -0.001 0.000 0.223 27 S C 1.755 176.364 174.600 0.016 0.000 1.032 27 S CA 1.568 59.843 58.200 0.125 0.000 1.005 27 S CB -0.601 62.714 63.200 0.191 0.000 0.867 27 S HN 0.379 nan 8.310 nan 0.000 0.449 28 D N 1.017 121.429 120.400 0.020 0.000 2.123 28 D HA -0.058 4.581 4.640 -0.001 0.000 0.196 28 D C 2.342 178.601 176.300 -0.068 0.000 0.992 28 D CA 0.898 54.896 54.000 -0.003 0.000 0.833 28 D CB -0.283 40.528 40.800 0.017 0.000 0.954 28 D HN 0.316 nan 8.370 nan 0.000 0.455 29 R N 0.284 120.735 120.500 -0.082 0.000 2.066 29 R HA 0.002 4.341 4.340 -0.001 0.000 0.232 29 R C 2.628 178.704 176.300 -0.373 0.000 1.131 29 R CA 0.382 56.407 56.100 -0.125 0.000 0.955 29 R CB -0.972 29.290 30.300 -0.062 0.000 0.851 29 R HN 0.303 nan 8.270 nan 0.000 0.432 30 L N -0.137 120.850 121.223 -0.393 0.000 2.079 30 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 30 L C 2.557 179.120 176.870 -0.512 0.000 1.081 30 L CA 1.509 56.037 54.840 -0.520 0.000 0.752 30 L CB -0.975 40.765 42.059 -0.531 0.000 0.896 30 L HN 0.327 nan 8.230 nan 0.000 0.433 31 G N -0.110 108.399 108.800 -0.484 0.000 2.446 31 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 31 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 31 G C 1.701 176.503 174.900 -0.162 0.000 1.168 31 G CA 0.440 45.415 45.100 -0.209 0.000 0.771 31 G HN 0.161 nan 8.290 nan 0.000 0.551 32 K N 0.063 120.331 120.400 -0.220 0.000 2.097 32 K HA 0.090 4.410 4.320 -0.001 0.000 0.205 32 K C 2.438 178.746 176.600 -0.485 0.000 1.050 32 K CA 0.463 56.635 56.287 -0.191 0.000 0.938 32 K CB -0.531 31.966 32.500 -0.006 0.000 0.718 32 K HN 0.400 nan 8.250 nan 0.000 0.442 33 L N -0.104 120.511 121.223 -1.013 0.000 2.017 33 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 33 L C 2.078 178.453 176.870 -0.824 0.000 1.073 33 L CA 1.473 55.458 54.840 -1.426 0.000 0.745 33 L CB -0.244 40.862 42.059 -1.587 0.000 0.894 33 L HN 0.094 nan 8.230 nan 0.000 0.432 34 Y N -0.064 119.935 120.300 -0.501 0.000 2.439 34 Y HA -0.203 4.346 4.550 -0.001 0.000 0.292 34 Y C 2.592 178.416 175.900 -0.126 0.000 1.130 34 Y CA 1.427 59.272 58.100 -0.425 0.000 1.254 34 Y CB -0.037 38.047 38.460 -0.627 0.000 1.000 34 Y HN 0.371 nan 8.280 nan 0.000 0.554 35 E N 0.582 120.797 120.200 0.024 0.000 2.047 35 E HA -0.213 4.136 4.350 -0.001 0.000 0.191 35 E C 2.246 178.890 176.600 0.074 0.000 0.987 35 E CA 0.894 57.351 56.400 0.094 0.000 0.799 35 E CB 0.017 29.749 29.700 0.054 0.000 0.752 35 E HN 0.131 nan 8.360 nan 0.000 0.449 36 K N 0.070 120.476 120.400 0.010 0.000 2.147 36 K HA -0.176 4.143 4.320 -0.001 0.000 0.205 36 K C 2.075 178.729 176.600 0.091 0.000 1.049 36 K CA 0.884 57.207 56.287 0.060 0.000 0.936 36 K CB -0.357 32.212 32.500 0.116 0.000 0.722 36 K HN 0.258 nan 8.250 nan 0.000 0.446 37 Y N 1.678 121.891 120.300 -0.145 0.000 2.181 37 Y HA -0.212 4.337 4.550 -0.001 0.000 0.288 37 Y C 1.986 177.896 175.900 0.017 0.000 1.146 37 Y CA 1.035 59.048 58.100 -0.145 0.000 1.164 37 Y CB -0.288 37.987 38.460 -0.308 0.000 0.982 37 Y HN -0.055 nan 8.280 nan 0.000 0.515 38 I N -0.229 120.436 120.570 0.157 0.000 2.252 38 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 38 I C 2.501 178.723 176.117 0.175 0.000 1.102 38 I CA 1.135 62.534 61.300 0.165 0.000 1.385 38 I CB -1.388 36.732 38.000 0.199 0.000 1.064 38 I HN 0.265 nan 8.210 nan 0.000 0.414 39 L N 0.345 121.640 121.223 0.121 0.000 2.042 39 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 39 L C 2.168 179.099 176.870 0.100 0.000 1.076 39 L CA 1.392 56.291 54.840 0.098 0.000 0.749 39 L CB -0.669 41.429 42.059 0.066 0.000 0.893 39 L HN 0.207 nan 8.230 nan 0.000 0.432 40 D N 0.057 120.503 120.400 0.078 0.000 2.149 40 D HA -0.088 4.551 4.640 -0.001 0.000 0.201 40 D C 2.302 178.612 176.300 0.016 0.000 0.972 40 D CA 1.036 55.068 54.000 0.053 0.000 0.835 40 D CB -0.019 40.812 40.800 0.052 0.000 0.966 40 D HN 0.288 nan 8.370 nan 0.000 0.476 41 I N -0.422 120.100 120.570 -0.080 0.000 2.286 41 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 41 I C 0.839 176.814 176.117 -0.235 0.000 1.115 41 I CA 0.907 62.058 61.300 -0.248 0.000 1.392 41 I CB -0.036 37.750 38.000 -0.357 0.000 1.065 41 I HN -0.109 nan 8.210 nan 0.000 0.418 42 F N 0.411 120.353 119.950 -0.014 0.000 2.837 42 F HA 0.208 4.734 4.527 -0.001 0.000 0.298 42 F C 1.763 177.533 175.800 -0.050 0.000 1.161 42 F CA -0.225 57.761 58.000 -0.024 0.000 1.353 42 F CB -0.202 38.756 39.000 -0.069 0.000 0.951 42 F HN -0.155 nan 8.300 nan 0.000 0.508 43 K N 0.654 121.103 120.400 0.082 0.000 2.057 43 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 43 K C -0.270 176.338 176.600 0.013 0.000 1.050 43 K CA 1.811 58.124 56.287 0.043 0.000 0.935 43 K CB 0.114 32.638 32.500 0.040 0.000 0.715 43 K HN 0.464 nan 8.250 nan 0.000 0.439 44 D N -2.451 117.952 120.400 0.005 0.000 2.665 44 D HA 0.010 4.649 4.640 -0.001 0.000 0.287 44 D C 0.350 176.643 176.300 -0.013 0.000 1.266 44 D CA -0.703 53.291 54.000 -0.009 0.000 0.830 44 D CB 0.167 40.959 40.800 -0.014 0.000 1.356 44 D HN -0.119 nan 8.370 nan 0.000 0.437 45 I N 0.229 120.795 120.570 -0.006 0.000 2.361 45 I HA -0.157 4.012 4.170 -0.001 0.000 0.251 45 I C 1.548 177.650 176.117 -0.026 0.000 1.133 45 I CA 1.805 63.106 61.300 0.002 0.000 1.413 45 I CB -0.352 37.657 38.000 0.014 0.000 1.073 45 I HN 0.463 nan 8.210 nan 0.000 0.424 46 E N 0.112 120.289 120.200 -0.038 0.000 2.051 46 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 46 E C 2.405 178.933 176.600 -0.121 0.000 0.991 46 E CA 1.676 58.036 56.400 -0.066 0.000 0.799 46 E CB -0.472 29.192 29.700 -0.060 0.000 0.748 46 E HN 0.419 nan 8.360 nan 0.000 0.449 47 S N 0.436 116.071 115.700 -0.108 0.000 2.356 47 S HA -0.132 4.337 4.470 -0.001 0.000 0.223 47 S C 1.801 176.315 174.600 -0.144 0.000 1.032 47 S CA 0.897 59.011 58.200 -0.144 0.000 1.005 47 S CB -0.335 62.875 63.200 0.016 0.000 0.867 47 S HN 0.150 nan 8.310 nan 0.000 0.449 48 L N 2.011 123.164 121.223 -0.117 0.000 2.017 48 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 48 L C 1.931 178.736 176.870 -0.110 0.000 1.073 48 L CA 1.832 56.572 54.840 -0.167 0.000 0.745 48 L CB -0.591 41.388 42.059 -0.133 0.000 0.894 48 L HN 0.129 nan 8.230 nan 0.000 0.432 49 K N -0.555 119.796 120.400 -0.082 0.000 2.097 49 K HA -0.222 4.097 4.320 -0.001 0.000 0.206 49 K C 2.152 178.698 176.600 -0.090 0.000 1.049 49 K CA 1.534 57.787 56.287 -0.056 0.000 0.933 49 K CB -0.184 32.294 32.500 -0.037 0.000 0.717 49 K HN 0.345 nan 8.250 nan 0.000 0.442 50 K N 0.610 120.889 120.400 -0.203 0.000 2.002 50 K HA -0.165 4.155 4.320 -0.001 0.000 0.209 50 K C 1.803 178.203 176.600 -0.333 0.000 1.048 50 K CA 1.520 57.614 56.287 -0.322 0.000 0.930 50 K CB -0.150 31.975 32.500 -0.626 0.000 0.714 50 K HN 0.167 nan 8.250 nan 0.000 0.438 51 Y N 0.132 120.302 120.300 -0.217 0.000 2.439 51 Y HA -0.057 4.492 4.550 -0.002 0.000 0.292 51 Y C 1.161 177.039 175.900 -0.037 0.000 1.130 51 Y CA 0.454 58.429 58.100 -0.208 0.000 1.254 51 Y CB 0.030 38.304 38.460 -0.311 0.000 1.000 51 Y HN 0.174 nan 8.280 nan 0.000 0.554 52 N N 0.907 119.653 118.700 0.077 0.000 2.843 52 N HA 0.021 4.760 4.740 -0.001 0.000 0.284 52 N C -0.696 174.870 175.510 0.093 0.000 1.274 52 N CA -0.080 53.016 53.050 0.076 0.000 1.045 52 N CB -0.076 38.432 38.487 0.036 0.000 1.370 52 N HN 0.135 nan 8.380 nan 0.000 0.525 53 T N -4.032 110.611 114.554 0.149 0.000 2.906 53 T HA 0.304 4.653 4.350 -0.001 0.000 0.295 53 T C 0.656 175.438 174.700 0.136 0.000 1.075 53 T CA -0.920 61.257 62.100 0.128 0.000 1.005 53 T CB 1.035 69.982 68.868 0.131 0.000 1.136 53 T HN 0.108 nan 8.240 nan 0.000 0.498 54 N N 0.149 118.893 118.700 0.074 0.000 2.635 54 N HA 0.019 4.758 4.740 -0.001 0.000 0.191 54 N C 1.810 177.317 175.510 -0.005 0.000 1.155 54 N CA 0.472 53.548 53.050 0.043 0.000 0.927 54 N CB -0.076 38.424 38.487 0.022 0.000 0.976 54 N HN 0.748 nan 8.380 nan 0.000 0.448 55 A N 0.143 122.945 122.820 -0.030 0.000 2.119 55 A HA 0.064 4.383 4.320 -0.001 0.000 0.216 55 A C 0.238 177.490 177.584 -0.554 0.000 1.152 55 A CA 0.679 52.554 52.037 -0.269 0.000 0.708 55 A CB 0.058 18.883 19.000 -0.291 0.000 0.805 55 A HN 0.199 nan 8.150 nan 0.000 0.460 56 F N -1.350 118.643 119.950 0.071 0.000 2.710 56 F HA 0.335 4.861 4.527 -0.002 0.000 0.345 56 F C -2.103 173.756 175.800 0.099 0.000 1.362 56 F CA -1.846 56.224 58.000 0.116 0.000 1.175 56 F CB 1.353 40.493 39.000 0.233 0.000 1.561 56 F HN -0.010 nan 8.300 nan 0.000 0.593 57 P HA -0.261 nan 4.420 nan 0.000 0.217 57 P C 1.727 179.116 177.300 0.147 0.000 1.151 57 P CA 1.558 64.735 63.100 0.129 0.000 0.849 57 P CB 0.312 32.062 31.700 0.083 0.000 0.787 58 Q N -0.349 119.546 119.800 0.158 0.000 2.033 58 Q HA -0.169 4.170 4.340 -0.001 0.000 0.196 58 Q C 1.888 177.953 176.000 0.109 0.000 0.970 58 Q CA 1.385 57.267 55.803 0.133 0.000 0.828 58 Q CB -0.284 28.503 28.738 0.081 0.000 0.895 58 Q HN 0.086 nan 8.270 nan 0.000 0.440 59 E N 0.549 120.818 120.200 0.114 0.000 2.204 59 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 59 E C 1.578 178.212 176.600 0.056 0.000 0.989 59 E CA 0.920 57.312 56.400 -0.013 0.000 0.824 59 E CB 0.000 29.610 29.700 -0.150 0.000 0.756 59 E HN 0.248 nan 8.360 nan 0.000 0.477 60 K N 0.652 121.137 120.400 0.142 0.000 2.057 60 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 60 K C 1.667 178.330 176.600 0.105 0.000 1.050 60 K CA 1.622 57.984 56.287 0.125 0.000 0.935 60 K CB -0.030 32.554 32.500 0.140 0.000 0.715 60 K HN 0.029 nan 8.250 nan 0.000 0.439 61 D N 0.551 121.020 120.400 0.114 0.000 2.117 61 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 61 D C 1.844 178.213 176.300 0.115 0.000 0.987 61 D CA 1.304 55.373 54.000 0.116 0.000 0.829 61 D CB 0.033 40.918 40.800 0.142 0.000 0.961 61 D HN 0.269 nan 8.370 nan 0.000 0.460 62 I N 0.350 120.988 120.570 0.113 0.000 2.142 62 I HA -0.262 3.907 4.170 -0.001 0.000 0.240 62 I C 2.569 178.779 176.117 0.155 0.000 1.078 62 I CA 1.365 62.730 61.300 0.109 0.000 1.343 62 I CB -0.502 37.530 38.000 0.052 0.000 1.046 62 I HN 0.113 nan 8.210 nan 0.000 0.405 63 S N -0.116 115.675 115.700 0.152 0.000 2.368 63 S HA -0.160 4.309 4.470 -0.001 0.000 0.225 63 S C 2.098 176.851 174.600 0.254 0.000 1.030 63 S CA 1.530 59.891 58.200 0.267 0.000 0.999 63 S CB -0.621 62.566 63.200 -0.021 0.000 0.844 63 S HN 0.317 nan 8.310 nan 0.000 0.459 64 S N 2.020 117.808 115.700 0.147 0.000 2.368 64 S HA -0.003 4.466 4.470 -0.001 0.000 0.225 64 S C 1.899 176.559 174.600 0.101 0.000 1.030 64 S CA 1.239 59.507 58.200 0.114 0.000 0.999 64 S CB -0.292 62.959 63.200 0.085 0.000 0.844 64 S HN 0.587 nan 8.310 nan 0.000 0.459 65 K N 0.775 121.232 120.400 0.095 0.000 2.097 65 K HA 0.008 4.327 4.320 -0.001 0.000 0.206 65 K C 2.088 178.723 176.600 0.058 0.000 1.049 65 K CA 0.841 57.166 56.287 0.063 0.000 0.933 65 K CB -0.253 32.275 32.500 0.045 0.000 0.717 65 K HN 0.263 nan 8.250 nan 0.000 0.442 66 L N 1.026 122.308 121.223 0.099 0.000 2.027 66 L HA -0.149 4.191 4.340 -0.001 0.000 0.206 66 L C 1.998 178.904 176.870 0.060 0.000 1.074 66 L CA 1.137 56.015 54.840 0.064 0.000 0.745 66 L CB -0.062 42.030 42.059 0.055 0.000 0.898 66 L HN 0.154 nan 8.230 nan 0.000 0.433 67 L N -0.242 121.050 121.223 0.114 0.000 2.141 67 L HA -0.241 4.098 4.340 -0.001 0.000 0.209 67 L C 2.616 179.487 176.870 0.002 0.000 1.094 67 L CA 1.366 56.226 54.840 0.034 0.000 0.763 67 L CB -0.580 41.519 42.059 0.066 0.000 0.908 67 L HN 0.311 nan 8.230 nan 0.000 0.437 68 K N 0.741 121.156 120.400 0.026 0.000 2.057 68 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 68 K C 2.106 178.708 176.600 0.004 0.000 1.050 68 K CA 1.262 57.557 56.287 0.013 0.000 0.935 68 K CB -0.063 32.451 32.500 0.024 0.000 0.715 68 K HN 0.244 nan 8.250 nan 0.000 0.439 69 A N 0.816 123.640 122.820 0.007 0.000 2.070 69 A HA -0.050 4.269 4.320 -0.001 0.000 0.220 69 A C 1.780 179.363 177.584 -0.002 0.000 1.159 69 A CA 1.018 53.057 52.037 0.005 0.000 0.656 69 A CB -0.257 18.745 19.000 0.003 0.000 0.800 69 A HN 0.345 nan 8.150 nan 0.000 0.453 70 L N -1.232 119.982 121.223 -0.015 0.000 2.640 70 L HA 0.118 4.457 4.340 -0.001 0.000 0.230 70 L C -0.076 176.770 176.870 -0.040 0.000 1.123 70 L CA -0.223 54.601 54.840 -0.026 0.000 0.900 70 L CB -0.178 41.848 42.059 -0.055 0.000 1.146 70 L HN 0.331 nan 8.230 nan 0.000 0.484 71 N N 1.279 119.958 118.700 -0.034 0.000 2.725 71 N HA -0.175 4.565 4.740 -0.001 0.000 0.251 71 N C -0.653 174.819 175.510 -0.063 0.000 1.031 71 N CA 0.848 53.875 53.050 -0.039 0.000 0.720 71 N CB -1.318 37.149 38.487 -0.034 0.000 0.930 71 N HN 0.282 nan 8.380 nan 0.000 0.543 72 L N 0.265 121.442 121.223 -0.076 0.000 2.346 72 L HA 0.403 4.742 4.340 -0.001 0.000 0.276 72 L C 0.268 177.103 176.870 -0.057 0.000 1.006 72 L CA -0.719 54.063 54.840 -0.097 0.000 0.817 72 L CB 1.647 43.596 42.059 -0.183 0.000 1.272 72 L HN -0.087 nan 8.230 nan 0.000 0.421 73 D N 2.466 122.844 120.400 -0.037 0.000 2.198 73 D HA 0.118 4.757 4.640 -0.001 0.000 0.245 73 D C 0.853 177.167 176.300 0.024 0.000 1.079 73 D CA -0.466 53.530 54.000 -0.007 0.000 0.854 73 D CB 2.558 43.350 40.800 -0.013 0.000 1.148 73 D HN 0.318 nan 8.370 nan 0.000 0.456 74 L N 2.887 124.133 121.223 0.037 0.000 2.043 74 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 74 L C 1.323 178.236 176.870 0.072 0.000 1.075 74 L CA 1.966 56.845 54.840 0.065 0.000 0.752 74 L CB -0.307 41.788 42.059 0.060 0.000 0.891 74 L HN 0.314 nan 8.230 nan 0.000 0.432 75 D N -0.561 119.869 120.400 0.049 0.000 2.309 75 D HA -0.120 4.519 4.640 -0.001 0.000 0.212 75 D C 1.371 177.707 176.300 0.061 0.000 0.968 75 D CA 0.711 54.739 54.000 0.045 0.000 0.882 75 D CB -0.189 40.623 40.800 0.021 0.000 0.918 75 D HN 0.474 nan 8.370 nan 0.000 0.503 76 N N 0.005 118.755 118.700 0.083 0.000 2.353 76 N HA 0.082 4.821 4.740 -0.001 0.000 0.185 76 N C 0.425 176.108 175.510 0.288 0.000 1.098 76 N CA 0.015 53.144 53.050 0.132 0.000 0.872 76 N CB 0.799 39.328 38.487 0.070 0.000 0.970 76 N HN 0.253 nan 8.380 nan 0.000 0.467 77 I N 1.508 122.222 120.570 0.241 0.000 2.352 77 I HA 0.068 4.237 4.170 -0.001 0.000 0.290 77 I C 0.955 177.178 176.117 0.176 0.000 1.036 77 I CA -0.218 61.235 61.300 0.255 0.000 1.336 77 I CB 0.969 39.118 38.000 0.249 0.000 1.407 77 I HN -0.125 nan 8.210 nan 0.000 0.497 78 I N 3.354 124.012 120.570 0.148 0.000 3.081 78 I HA 0.159 4.328 4.170 -0.001 0.000 0.274 78 I C 0.535 176.689 176.117 0.061 0.000 1.178 78 I CA 1.051 62.412 61.300 0.102 0.000 1.460 78 I CB -0.695 37.368 38.000 0.106 0.000 1.137 78 I HN 0.580 nan 8.210 nan 0.000 0.443 79 D N -0.805 119.620 120.400 0.042 0.000 2.623 79 D HA 0.579 5.219 4.640 -0.001 0.000 0.241 79 D C -1.275 175.029 176.300 0.006 0.000 1.241 79 D CA -0.150 53.860 54.000 0.016 0.000 0.788 79 D CB 2.732 43.524 40.800 -0.013 0.000 1.413 79 D HN -0.260 nan 8.370 nan 0.000 0.429 80 V N 0.798 120.701 119.914 -0.018 0.000 3.012 80 V HA 0.840 4.959 4.120 -0.001 0.000 0.307 80 V C -0.672 175.366 176.094 -0.093 0.000 1.166 80 V CA -0.746 61.501 62.300 -0.090 0.000 0.974 80 V CB 1.774 33.591 31.823 -0.011 0.000 1.040 80 V HN 0.793 nan 8.190 nan 0.000 0.428 81 S N 1.242 116.850 115.700 -0.153 0.000 2.570 81 S HA 0.965 5.434 4.470 -0.001 0.000 0.270 81 S C -0.798 173.726 174.600 -0.128 0.000 1.149 81 S CA -0.164 57.976 58.200 -0.100 0.000 0.837 81 S CB 2.182 65.331 63.200 -0.084 0.000 1.124 81 S HN 1.820 nan 8.310 nan 0.000 0.465 82 S N -0.032 115.625 115.700 -0.072 0.000 2.607 82 S HA 0.942 5.411 4.470 -0.001 0.000 0.273 82 S C -0.839 173.736 174.600 -0.041 0.000 1.148 82 S CA -0.207 57.951 58.200 -0.071 0.000 0.833 82 S CB 1.236 64.417 63.200 -0.031 0.000 1.130 82 S HN 2.309 nan 8.310 nan 0.000 0.470 83 S N 0.002 115.678 115.700 -0.040 0.000 2.565 83 S HA 0.527 4.996 4.470 -0.001 0.000 0.274 83 S C -1.513 173.075 174.600 -0.019 0.000 1.144 83 S CA -0.814 57.372 58.200 -0.024 0.000 0.849 83 S CB 1.066 64.249 63.200 -0.029 0.000 1.103 83 S HN 0.931 nan 8.310 nan 0.000 0.455 84 D N 0.826 121.222 120.400 -0.007 0.000 2.399 84 D HA 0.410 5.049 4.640 -0.001 0.000 0.241 84 D C -0.403 175.889 176.300 -0.015 0.000 1.133 84 D CA 0.642 54.640 54.000 -0.003 0.000 0.890 84 D CB 0.921 41.724 40.800 0.006 0.000 1.201 84 D HN 0.550 nan 8.370 nan 0.000 0.432 85 T N 3.161 117.705 114.554 -0.018 0.000 2.770 85 T HA 0.364 4.714 4.350 -0.001 0.000 0.283 85 T C -0.976 173.709 174.700 -0.024 0.000 0.988 85 T CA -0.596 61.489 62.100 -0.026 0.000 0.957 85 T CB 0.825 69.671 68.868 -0.035 0.000 0.930 85 T HN 0.366 nan 8.240 nan 0.000 0.443 86 D N 3.377 123.763 120.400 -0.024 0.000 2.328 86 D HA 0.259 4.898 4.640 -0.001 0.000 0.243 86 D C 0.695 176.981 176.300 -0.024 0.000 1.324 86 D CA -0.463 53.524 54.000 -0.021 0.000 0.966 86 D CB 0.380 41.171 40.800 -0.015 0.000 1.324 86 D HN 0.330 nan 8.370 nan 0.000 0.549 87 L N 2.085 123.290 121.223 -0.029 0.000 2.341 87 L HA 0.299 4.638 4.340 -0.001 0.000 0.214 87 L C 1.757 178.613 176.870 -0.024 0.000 1.115 87 L CA 0.452 55.274 54.840 -0.030 0.000 0.820 87 L CB -0.150 41.885 42.059 -0.041 0.000 0.944 87 L HN 0.656 nan 8.230 nan 0.000 0.452 88 G N 1.826 110.613 108.800 -0.021 0.000 2.249 88 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.273 88 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.273 88 G C 0.215 175.107 174.900 -0.015 0.000 1.036 88 G CA 0.733 45.824 45.100 -0.016 0.000 0.824 88 G HN 0.595 nan 8.290 nan 0.000 0.504 89 R N -1.829 118.660 120.500 -0.019 0.000 2.817 89 R HA 0.851 5.190 4.340 -0.001 0.000 0.268 89 R C -0.315 175.975 176.300 -0.017 0.000 1.027 89 R CA -0.403 55.688 56.100 -0.015 0.000 0.928 89 R CB 1.019 31.309 30.300 -0.018 0.000 1.228 89 R HN 0.554 nan 8.270 nan 0.000 0.469 90 T N -1.087 113.463 114.554 -0.008 0.000 2.916 90 T HA 0.740 5.090 4.350 -0.001 0.000 0.292 90 T C 0.279 174.982 174.700 0.005 0.000 1.055 90 T CA -0.839 61.260 62.100 -0.001 0.000 1.009 90 T CB 1.262 70.138 68.868 0.012 0.000 1.118 90 T HN 0.709 nan 8.240 nan 0.000 0.497 91 I N -1.483 119.096 120.570 0.014 0.000 3.516 91 I HA 0.861 5.030 4.170 -0.001 0.000 0.302 91 I C 0.029 176.186 176.117 0.066 0.000 1.143 91 I CA -2.231 59.088 61.300 0.031 0.000 1.003 91 I CB 1.222 39.232 38.000 0.018 0.000 1.347 91 I HN 0.830 nan 8.210 nan 0.000 0.486 92 A N 1.234 124.109 122.820 0.092 0.000 2.526 92 A HA 0.443 4.763 4.320 -0.001 0.000 0.267 92 A C 1.097 178.790 177.584 0.183 0.000 1.095 92 A CA 0.849 52.963 52.037 0.129 0.000 0.775 92 A CB -1.512 17.572 19.000 0.140 0.000 1.036 92 A HN 1.876 nan 8.150 nan 0.000 0.510 93 G N 1.197 110.114 108.800 0.194 0.000 2.201 93 G HA2 0.340 4.299 3.960 -0.001 0.000 0.212 93 G HA3 0.340 4.299 3.960 -0.001 0.000 0.212 93 G C 1.406 176.421 174.900 0.192 0.000 0.994 93 G CA 0.537 45.790 45.100 0.256 0.000 0.644 93 G HN 3.045 nan 8.290 nan 0.000 0.508 94 G N -1.026 107.842 108.800 0.114 0.000 2.396 94 G HA2 0.348 4.307 3.960 -0.001 0.000 0.254 94 G HA3 0.348 4.307 3.960 -0.001 0.000 0.254 94 G C 0.012 174.926 174.900 0.023 0.000 1.248 94 G CA 0.220 45.362 45.100 0.070 0.000 1.033 94 G HN 1.589 nan 8.290 nan 0.000 0.502 95 S N 2.503 118.203 115.700 0.001 0.000 2.549 95 S HA 0.464 4.933 4.470 -0.001 0.000 0.283 95 S C -1.917 172.655 174.600 -0.047 0.000 1.320 95 S CA -0.139 58.046 58.200 -0.024 0.000 1.058 95 S CB 0.996 64.180 63.200 -0.027 0.000 0.882 95 S HN 0.604 nan 8.310 nan 0.000 0.498 96 P HA 0.046 nan 4.420 nan 0.000 0.266 96 P C 0.382 177.628 177.300 -0.090 0.000 1.193 96 P CA -0.132 62.903 63.100 -0.108 0.000 0.770 96 P CB 0.409 32.027 31.700 -0.137 0.000 0.836 97 K N 0.336 120.679 120.400 -0.096 0.000 2.505 97 K HA 0.069 4.388 4.320 -0.001 0.000 0.192 97 K C 0.108 176.665 176.600 -0.073 0.000 1.025 97 K CA 0.511 56.747 56.287 -0.084 0.000 1.086 97 K CB -0.556 31.887 32.500 -0.094 0.000 0.840 97 K HN 0.425 nan 8.250 nan 0.000 0.514 98 T N 2.254 116.763 114.554 -0.076 0.000 2.729 98 T HA 0.100 4.449 4.350 -0.001 0.000 0.296 98 T C 0.646 175.318 174.700 -0.046 0.000 0.928 98 T CA -0.273 61.789 62.100 -0.062 0.000 1.045 98 T CB 1.053 69.878 68.868 -0.072 0.000 0.902 98 T HN 0.045 nan 8.240 nan 0.000 0.500 99 D N 1.768 122.148 120.400 -0.033 0.000 2.271 99 D HA 0.312 4.951 4.640 -0.001 0.000 0.206 99 D C 0.838 177.131 176.300 -0.013 0.000 0.967 99 D CA 0.454 54.445 54.000 -0.016 0.000 0.867 99 D CB 0.497 41.299 40.800 0.003 0.000 0.960 99 D HN 0.674 nan 8.370 nan 0.000 0.509 100 A N -0.399 122.407 122.820 -0.022 0.000 2.540 100 A HA 0.575 4.894 4.320 -0.001 0.000 0.291 100 A C -0.957 176.600 177.584 -0.046 0.000 1.083 100 A CA -0.500 51.521 52.037 -0.026 0.000 0.650 100 A CB 1.220 20.214 19.000 -0.010 0.000 1.292 100 A HN 0.018 nan 8.150 nan 0.000 0.435 101 T N -1.391 113.127 114.554 -0.059 0.000 2.896 101 T HA 0.795 5.145 4.350 -0.001 0.000 0.297 101 T C -0.858 173.766 174.700 -0.126 0.000 1.108 101 T CA -0.498 61.553 62.100 -0.082 0.000 1.004 101 T CB 1.204 70.031 68.868 -0.068 0.000 1.159 101 T HN 0.786 nan 8.240 nan 0.000 0.499 102 I N 1.124 121.583 120.570 -0.185 0.000 2.533 102 I HA 0.546 4.715 4.170 -0.001 0.000 0.290 102 I C -0.214 175.683 176.117 -0.367 0.000 1.056 102 I CA -0.968 60.130 61.300 -0.336 0.000 1.057 102 I CB 2.405 40.084 38.000 -0.535 0.000 1.240 102 I HN 0.618 nan 8.210 nan 0.000 0.423 103 R N 5.909 126.170 120.500 -0.398 0.000 2.437 103 R HA 0.593 4.932 4.340 -0.001 0.000 0.310 103 R C -1.873 174.169 176.300 -0.430 0.000 0.955 103 R CA -0.418 55.506 56.100 -0.294 0.000 0.851 103 R CB 1.103 31.305 30.300 -0.163 0.000 1.161 103 R HN 0.379 nan 8.270 nan 0.000 0.446 104 F N 1.768 121.609 119.950 -0.183 0.000 2.443 104 F HA 0.363 4.889 4.527 -0.001 0.000 0.335 104 F C 0.335 175.751 175.800 -0.639 0.000 1.104 104 F CA -0.526 57.278 58.000 -0.326 0.000 1.013 104 F CB 2.453 41.266 39.000 -0.312 0.000 1.136 104 F HN 0.315 nan 8.300 nan 0.000 0.470 105 T N 4.030 118.372 114.554 -0.354 0.000 2.797 105 T HA 0.545 4.894 4.350 -0.001 0.000 0.279 105 T C -0.436 174.027 174.700 -0.396 0.000 0.991 105 T CA -0.415 61.452 62.100 -0.388 0.000 0.979 105 T CB 0.571 69.353 68.868 -0.143 0.000 0.943 105 T HN 0.225 nan 8.240 nan 0.000 0.444 106 F N 1.647 121.656 119.950 0.098 0.000 2.452 106 F HA 0.324 4.851 4.527 -0.001 0.000 0.353 106 F C 2.336 178.185 175.800 0.081 0.000 1.089 106 F CA -1.035 57.035 58.000 0.116 0.000 1.080 106 F CB 0.545 39.614 39.000 0.116 0.000 1.399 106 F HN 0.723 nan 8.300 nan 0.000 0.492 107 H N 0.721 119.944 119.070 0.255 0.000 2.352 107 H HA -0.143 4.412 4.556 -0.001 0.000 0.299 107 H C 0.906 176.299 175.328 0.108 0.000 1.097 107 H CA 1.895 58.025 56.048 0.137 0.000 1.311 107 H CB -1.026 28.797 29.762 0.101 0.000 1.377 107 H HN 0.582 nan 8.280 nan 0.000 0.504 108 N N 0.896 119.179 118.700 -0.696 0.000 2.421 108 N HA -0.068 4.671 4.740 -0.001 0.000 0.201 108 N C 0.029 175.459 175.510 -0.133 0.000 1.198 108 N CA 0.513 53.330 53.050 -0.389 0.000 0.838 108 N CB 0.079 38.283 38.487 -0.471 0.000 1.011 108 N HN 0.267 nan 8.380 nan 0.000 0.463 109 Q N -1.359 118.408 119.800 -0.056 0.000 2.342 109 Q HA -0.177 4.163 4.340 -0.001 0.000 0.196 109 Q C -0.393 175.616 176.000 0.015 0.000 0.629 109 Q CA 1.148 56.945 55.803 -0.010 0.000 1.365 109 Q CB -2.255 26.476 28.738 -0.012 0.000 1.406 109 Q HN 0.746 nan 8.270 nan 0.000 0.840 110 S N -0.923 114.812 115.700 0.059 0.000 2.645 110 S HA 0.811 5.280 4.470 -0.001 0.000 0.266 110 S C 0.322 175.016 174.600 0.158 0.000 1.258 110 S CA 0.063 58.340 58.200 0.128 0.000 0.990 110 S CB 2.103 65.408 63.200 0.174 0.000 0.967 110 S HN 0.723 nan 8.310 nan 0.000 0.556 111 S N -0.172 115.611 115.700 0.139 0.000 2.625 111 S HA 0.771 5.241 4.470 -0.001 0.000 0.271 111 S C -1.176 173.509 174.600 0.141 0.000 1.161 111 S CA -1.123 57.055 58.200 -0.036 0.000 0.820 111 S CB 1.621 64.766 63.200 -0.091 0.000 1.137 111 S HN 1.014 nan 8.310 nan 0.000 0.470 112 R N 0.475 121.033 120.500 0.095 0.000 2.532 112 R HA 0.714 5.053 4.340 -0.001 0.000 0.297 112 R C -1.910 174.478 176.300 0.146 0.000 0.984 112 R CA -0.809 55.424 56.100 0.221 0.000 0.884 112 R CB 1.078 31.626 30.300 0.413 0.000 1.182 112 R HN 0.800 nan 8.270 nan 0.000 0.442 113 L N 4.675 125.955 121.223 0.095 0.000 2.312 113 L HA 0.587 4.927 4.340 -0.001 0.000 0.281 113 L C -1.161 175.749 176.870 0.067 0.000 1.070 113 L CA -0.320 54.546 54.840 0.042 0.000 0.805 113 L CB 1.823 43.891 42.059 0.014 0.000 1.174 113 L HN 0.517 nan 8.230 nan 0.000 0.434 114 V N 6.973 126.910 119.914 0.038 0.000 2.289 114 V HA 0.387 4.506 4.120 -0.001 0.000 0.272 114 V C -2.209 173.877 176.094 -0.014 0.000 1.026 114 V CA -1.283 61.044 62.300 0.044 0.000 0.807 114 V CB 0.905 32.792 31.823 0.107 0.000 1.044 114 V HN 0.718 nan 8.190 nan 0.000 0.443 115 P HA 0.344 nan 4.420 nan 0.000 0.271 115 P C -0.945 176.334 177.300 -0.034 0.000 1.216 115 P CA 0.017 63.100 63.100 -0.029 0.000 0.776 115 P CB 1.505 33.191 31.700 -0.023 0.000 0.881 116 L N 2.299 123.495 121.223 -0.045 0.000 2.354 116 L HA 0.557 4.897 4.340 -0.001 0.000 0.264 116 L C 0.375 177.220 176.870 -0.041 0.000 1.008 116 L CA -0.780 54.031 54.840 -0.047 0.000 0.819 116 L CB 2.195 44.222 42.059 -0.053 0.000 1.339 116 L HN 0.366 nan 8.230 nan 0.000 0.420 117 N N 2.320 120.992 118.700 -0.048 0.000 2.354 117 N HA 0.603 5.343 4.740 -0.001 0.000 0.287 117 N C -1.666 173.832 175.510 -0.020 0.000 1.016 117 N CA -0.333 52.691 53.050 -0.044 0.000 0.871 117 N CB 1.725 40.166 38.487 -0.078 0.000 1.299 117 N HN 0.542 nan 8.380 nan 0.000 0.482 118 I N 2.367 122.952 120.570 0.025 0.000 2.498 118 I HA 0.416 4.586 4.170 -0.001 0.000 0.290 118 I C -0.296 175.895 176.117 0.124 0.000 1.032 118 I CA -0.629 60.728 61.300 0.095 0.000 1.073 118 I CB 2.026 40.126 38.000 0.168 0.000 1.251 118 I HN 0.297 nan 8.210 nan 0.000 0.426 119 K N 4.126 124.618 120.400 0.153 0.000 2.466 119 K HA 0.567 4.886 4.320 -0.001 0.000 0.260 119 K C -1.347 175.401 176.600 0.246 0.000 1.011 119 K CA -0.987 55.397 56.287 0.161 0.000 0.871 119 K CB 2.497 35.029 32.500 0.053 0.000 1.404 119 K HN 0.649 nan 8.250 nan 0.000 0.450 120 H N -0.844 118.263 119.070 0.062 0.000 2.768 120 H HA 0.690 5.245 4.556 -0.001 0.000 0.371 120 H C -1.562 173.756 175.328 -0.015 0.000 1.151 120 H CA -0.630 55.424 56.048 0.010 0.000 1.165 120 H CB 2.281 32.005 29.762 -0.063 0.000 1.722 120 H HN 0.506 nan 8.280 nan 0.000 0.543 121 S N 0.877 116.414 115.700 -0.272 0.000 2.567 121 S HA 0.256 4.726 4.470 -0.001 0.000 0.270 121 S C 0.260 174.771 174.600 -0.148 0.000 1.152 121 S CA -0.016 58.004 58.200 -0.300 0.000 0.835 121 S CB 0.866 63.954 63.200 -0.187 0.000 1.115 121 S HN 0.845 nan 8.310 nan 0.000 0.459 122 S N 1.513 117.139 115.700 -0.124 0.000 2.535 122 S HA 0.367 4.836 4.470 -0.001 0.000 0.214 122 S C 0.372 174.934 174.600 -0.064 0.000 0.980 122 S CA -0.178 57.979 58.200 -0.072 0.000 0.907 122 S CB -0.128 63.038 63.200 -0.056 0.000 0.790 122 S HN 0.516 nan 8.310 nan 0.000 0.510 123 K N 1.312 121.669 120.400 -0.071 0.000 2.280 123 K HA 0.483 4.802 4.320 -0.001 0.000 0.234 123 K C 0.311 176.886 176.600 -0.042 0.000 1.028 123 K CA -0.736 55.520 56.287 -0.051 0.000 0.882 123 K CB 0.853 33.325 32.500 -0.047 0.000 1.194 123 K HN -0.041 nan 8.250 nan 0.000 0.458 124 K N 0.685 121.069 120.400 -0.026 0.000 2.167 124 K HA -0.002 4.317 4.320 -0.001 0.000 0.203 124 K C 0.037 176.640 176.600 0.006 0.000 1.052 124 K CA 1.083 57.363 56.287 -0.013 0.000 0.956 124 K CB 0.150 32.645 32.500 -0.009 0.000 0.735 124 K HN 0.162 nan 8.250 nan 0.000 0.451 125 K N 0.503 120.907 120.400 0.006 0.000 2.270 125 K HA 0.413 4.733 4.320 -0.001 0.000 0.255 125 K C -1.379 175.225 176.600 0.007 0.000 0.936 125 K CA -0.491 55.814 56.287 0.029 0.000 0.809 125 K CB 2.586 35.111 32.500 0.042 0.000 1.131 125 K HN -0.196 nan 8.250 nan 0.000 0.427 126 V N 1.039 120.963 119.914 0.016 0.000 3.147 126 V HA 0.422 4.542 4.120 -0.001 0.000 0.306 126 V C -1.024 175.074 176.094 0.006 0.000 1.209 126 V CA -0.739 61.551 62.300 -0.016 0.000 1.023 126 V CB 2.517 34.307 31.823 -0.055 0.000 1.059 126 V HN 0.819 nan 8.190 nan 0.000 0.435 127 S N 4.055 119.744 115.700 -0.018 0.000 2.575 127 S HA 0.141 4.610 4.470 -0.001 0.000 0.295 127 S C 1.045 175.640 174.600 -0.009 0.000 1.267 127 S CA 0.675 58.867 58.200 -0.014 0.000 1.074 127 S CB 0.069 63.238 63.200 -0.051 0.000 0.829 127 S HN 0.714 nan 8.310 nan 0.000 0.497 128 I N -0.275 120.309 120.570 0.023 0.000 3.939 128 I HA 0.638 4.807 4.170 -0.001 0.000 0.313 128 I C 0.583 176.666 176.117 -0.056 0.000 1.274 128 I CA -0.233 61.066 61.300 -0.002 0.000 1.301 128 I CB 0.027 38.052 38.000 0.041 0.000 1.105 128 I HN 0.593 nan 8.210 nan 0.000 0.427 129 A N 1.792 124.571 122.820 -0.068 0.000 2.489 129 A HA 0.565 4.884 4.320 -0.001 0.000 0.293 129 A C -1.655 175.749 177.584 -0.300 0.000 1.004 129 A CA -0.680 51.193 52.037 -0.273 0.000 0.626 129 A CB 0.618 19.343 19.000 -0.458 0.000 1.345 129 A HN 0.402 nan 8.150 nan 0.000 0.447 130 E N 0.005 119.877 120.200 -0.545 0.000 2.272 130 E HA 0.807 5.156 4.350 -0.001 0.000 0.269 130 E C -1.728 174.596 176.600 -0.460 0.000 0.877 130 E CA -0.647 55.547 56.400 -0.343 0.000 0.755 130 E CB 1.889 31.479 29.700 -0.184 0.000 1.192 130 E HN 0.667 nan 8.360 nan 0.000 0.422 131 Y N 0.093 120.483 120.300 0.150 0.000 2.638 131 Y HA 0.284 4.833 4.550 -0.001 0.000 0.335 131 Y C -0.824 175.156 175.900 0.133 0.000 1.155 131 Y CA -1.311 56.891 58.100 0.171 0.000 1.046 131 Y CB 2.000 40.632 38.460 0.286 0.000 1.303 131 Y HN 0.668 nan 8.280 nan 0.000 0.460 132 D N -0.076 120.498 120.400 0.290 0.000 2.283 132 D HA 0.185 4.824 4.640 -0.001 0.000 0.248 132 D C 0.789 177.174 176.300 0.143 0.000 1.072 132 D CA -0.231 53.872 54.000 0.172 0.000 0.929 132 D CB 1.999 42.872 40.800 0.121 0.000 1.182 132 D HN 0.398 nan 8.370 nan 0.000 0.433 133 V N 3.084 123.060 119.914 0.104 0.000 2.324 133 V HA -0.219 3.900 4.120 -0.001 0.000 0.250 133 V C 1.680 177.765 176.094 -0.016 0.000 1.060 133 V CA 1.976 64.312 62.300 0.060 0.000 1.042 133 V CB -0.507 31.359 31.823 0.072 0.000 0.650 133 V HN 0.600 nan 8.190 nan 0.000 0.450 134 E N -0.211 119.985 120.200 -0.008 0.000 2.110 134 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 134 E C 2.236 178.776 176.600 -0.101 0.000 0.988 134 E CA 1.846 58.218 56.400 -0.048 0.000 0.804 134 E CB -0.681 29.009 29.700 -0.016 0.000 0.745 134 E HN 0.701 nan 8.360 nan 0.000 0.458 135 T N 1.688 116.205 114.554 -0.061 0.000 2.777 135 T HA -0.063 4.286 4.350 -0.001 0.000 0.266 135 T C 2.165 176.608 174.700 -0.428 0.000 1.040 135 T CA 0.847 62.894 62.100 -0.088 0.000 1.141 135 T CB -0.169 68.769 68.868 0.117 0.000 0.868 135 T HN 0.105 nan 8.240 nan 0.000 0.444 136 I N 0.822 121.102 120.570 -0.484 0.000 2.142 136 I HA -0.194 3.975 4.170 -0.001 0.000 0.240 136 I C 2.702 178.307 176.117 -0.855 0.000 1.078 136 I CA 0.919 61.643 61.300 -0.961 0.000 1.343 136 I CB -0.587 37.116 38.000 -0.496 0.000 1.046 136 I HN 0.306 nan 8.210 nan 0.000 0.405 137 C N 0.375 119.403 119.300 -0.454 0.000 2.413 137 C HA -0.170 4.290 4.460 -0.001 0.000 0.276 137 C C 3.056 177.817 174.990 -0.381 0.000 1.248 137 C CA 1.578 60.382 59.018 -0.356 0.000 1.742 137 C CB -1.199 26.416 27.740 -0.209 0.000 2.017 137 C HN 0.530 nan 8.230 nan 0.000 0.481 138 T N 0.264 114.597 114.554 -0.367 0.000 2.777 138 T HA -0.048 4.301 4.350 -0.001 0.000 0.266 138 T C 1.972 176.430 174.700 -0.403 0.000 1.040 138 T CA 1.794 63.719 62.100 -0.291 0.000 1.141 138 T CB -0.540 68.214 68.868 -0.191 0.000 0.868 138 T HN 0.690 nan 8.240 nan 0.000 0.444 139 G N 0.601 108.941 108.800 -0.766 0.000 2.403 139 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.216 139 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.216 139 G C 1.584 175.958 174.900 -0.878 0.000 1.154 139 G CA 0.648 45.117 45.100 -1.051 0.000 0.784 139 G HN 0.457 nan 8.290 nan 0.000 0.538 140 V N 0.284 119.700 119.914 -0.829 0.000 2.951 140 V HA 0.345 4.464 4.120 -0.001 0.000 0.255 140 V C 2.006 178.020 176.094 -0.134 0.000 1.088 140 V CA 1.169 63.238 62.300 -0.386 0.000 1.109 140 V CB -0.301 31.325 31.823 -0.329 0.000 0.724 140 V HN 0.803 nan 8.190 nan 0.000 0.471 141 G N 0.701 109.389 108.800 -0.187 0.000 2.145 141 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.176 141 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.176 141 G C -0.143 174.726 174.900 -0.052 0.000 1.013 141 G CA -0.197 44.877 45.100 -0.042 0.000 0.689 141 G HN 0.441 nan 8.290 nan 0.000 0.506 142 I N 2.413 122.835 120.570 -0.247 0.000 2.331 142 I HA 0.463 4.632 4.170 -0.001 0.000 0.292 142 I C 1.113 177.136 176.117 -0.156 0.000 0.998 142 I CA -0.285 60.828 61.300 -0.311 0.000 1.267 142 I CB 1.523 39.254 38.000 -0.448 0.000 1.386 142 I HN 0.336 nan 8.210 nan 0.000 0.476 143 S N 3.779 119.430 115.700 -0.082 0.000 2.719 143 S HA 0.390 4.859 4.470 -0.001 0.000 0.285 143 S C -0.289 174.284 174.600 -0.045 0.000 1.137 143 S CA -1.045 57.125 58.200 -0.050 0.000 1.012 143 S CB 0.998 64.189 63.200 -0.015 0.000 1.134 143 S HN 0.453 nan 8.310 nan 0.000 0.544 144 D N 0.577 120.959 120.400 -0.030 0.000 2.449 144 D HA 0.529 5.168 4.640 -0.001 0.000 0.236 144 D C 0.665 176.955 176.300 -0.016 0.000 1.149 144 D CA 1.618 55.604 54.000 -0.023 0.000 0.878 144 D CB 0.366 41.157 40.800 -0.016 0.000 1.198 144 D HN 0.992 nan 8.370 nan 0.000 0.446 145 G N 0.679 109.471 108.800 -0.014 0.000 2.350 145 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.282 145 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.282 145 G C 0.468 175.363 174.900 -0.009 0.000 1.314 145 G CA -0.052 45.043 45.100 -0.008 0.000 0.915 145 G HN 0.395 nan 8.290 nan 0.000 0.499 146 E N -0.860 119.337 120.200 -0.004 0.000 2.077 146 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 146 E C 2.475 179.074 176.600 -0.003 0.000 0.989 146 E CA 1.734 58.130 56.400 -0.007 0.000 0.800 146 E CB -0.084 29.614 29.700 -0.004 0.000 0.746 146 E HN 0.397 nan 8.360 nan 0.000 0.452 147 L N 1.817 123.041 121.223 0.001 0.000 1.994 147 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 147 L C 2.369 179.240 176.870 0.002 0.000 1.071 147 L CA 2.224 57.063 54.840 -0.001 0.000 0.745 147 L CB -0.731 41.314 42.059 -0.023 0.000 0.892 147 L HN 0.036 nan 8.230 nan 0.000 0.431 148 K N -0.912 119.478 120.400 -0.018 0.000 2.063 148 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 148 K C 1.893 178.508 176.600 0.025 0.000 1.048 148 K CA 1.660 57.942 56.287 -0.008 0.000 0.928 148 K CB -0.083 32.400 32.500 -0.029 0.000 0.713 148 K HN 0.340 nan 8.250 nan 0.000 0.442 149 E N 0.835 121.042 120.200 0.013 0.000 2.150 149 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 149 E C 2.098 178.714 176.600 0.027 0.000 0.985 149 E CA 0.852 57.259 56.400 0.012 0.000 0.814 149 E CB -0.128 29.563 29.700 -0.015 0.000 0.752 149 E HN 0.402 nan 8.360 nan 0.000 0.466 150 L N 0.257 121.503 121.223 0.038 0.000 2.093 150 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 150 L C 2.458 179.497 176.870 0.282 0.000 1.085 150 L CA 0.699 55.590 54.840 0.085 0.000 0.755 150 L CB -0.302 41.808 42.059 0.084 0.000 0.904 150 L HN 0.079 nan 8.230 nan 0.000 0.435 151 I N -0.619 120.089 120.570 0.230 0.000 2.226 151 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 151 I C 2.818 179.113 176.117 0.297 0.000 1.100 151 I CA 1.132 62.627 61.300 0.324 0.000 1.374 151 I CB -0.358 37.783 38.000 0.235 0.000 1.057 151 I HN 0.234 nan 8.210 nan 0.000 0.413 152 R N 1.495 122.105 120.500 0.184 0.000 2.096 152 R HA -0.222 4.117 4.340 -0.001 0.000 0.235 152 R C 2.316 178.720 176.300 0.173 0.000 1.127 152 R CA 1.579 57.768 56.100 0.147 0.000 0.968 152 R CB -0.125 30.222 30.300 0.079 0.000 0.861 152 R HN 0.267 nan 8.270 nan 0.000 0.440 153 K N -0.530 119.976 120.400 0.175 0.000 2.057 153 K HA -0.227 4.092 4.320 -0.001 0.000 0.207 153 K C 2.167 178.963 176.600 0.326 0.000 1.049 153 K CA 1.544 57.920 56.287 0.147 0.000 0.931 153 K CB -0.307 32.158 32.500 -0.058 0.000 0.714 153 K HN 0.277 nan 8.250 nan 0.000 0.440 154 H N 1.031 120.359 119.070 0.430 0.000 2.353 154 H HA -0.152 4.404 4.556 -0.001 0.000 0.300 154 H C 2.087 177.567 175.328 0.254 0.000 1.090 154 H CA 2.109 58.401 56.048 0.407 0.000 1.327 154 H CB 0.103 30.117 29.762 0.421 0.000 1.383 154 H HN 0.440 nan 8.280 nan 0.000 0.508 155 Q N 0.102 120.137 119.800 0.393 0.000 2.050 155 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 155 Q C 1.966 178.061 176.000 0.157 0.000 0.980 155 Q CA 1.640 57.593 55.803 0.250 0.000 0.840 155 Q CB 0.077 28.924 28.738 0.182 0.000 0.898 155 Q HN 0.361 nan 8.270 nan 0.000 0.424 156 N N 0.702 119.479 118.700 0.128 0.000 2.166 156 N HA -0.124 4.616 4.740 -0.001 0.000 0.186 156 N C 1.012 176.539 175.510 0.029 0.000 1.019 156 N CA 1.451 54.539 53.050 0.064 0.000 0.856 156 N CB -0.174 38.343 38.487 0.050 0.000 0.993 156 N HN 0.352 nan 8.380 nan 0.000 0.426 157 D N 0.578 121.008 120.400 0.049 0.000 2.289 157 D HA -0.009 4.630 4.640 -0.001 0.000 0.207 157 D C 0.496 176.761 176.300 -0.058 0.000 0.966 157 D CA 0.285 54.286 54.000 0.002 0.000 0.868 157 D CB 0.103 40.928 40.800 0.041 0.000 0.943 157 D HN 0.230 nan 8.370 nan 0.000 0.514 158 Q N -1.012 118.775 119.800 -0.022 0.000 2.465 158 Q HA -0.179 4.160 4.340 -0.001 0.000 0.248 158 Q C -0.185 175.844 176.000 0.048 0.000 0.819 158 Q CA 0.910 56.692 55.803 -0.035 0.000 1.219 158 Q CB -1.890 26.579 28.738 -0.449 0.000 1.472 158 Q HN 0.420 nan 8.270 nan 0.000 0.630 159 S N -3.155 112.472 115.700 -0.122 0.000 2.655 159 S HA 0.675 5.145 4.470 -0.001 0.000 0.263 159 S C -0.499 173.720 174.600 -0.634 0.000 1.091 159 S CA -0.428 57.616 58.200 -0.259 0.000 0.865 159 S CB 0.964 64.139 63.200 -0.041 0.000 1.146 159 S HN 0.503 nan 8.310 nan 0.000 0.482 160 A N 0.531 123.075 122.820 -0.461 0.000 2.423 160 A HA 0.327 4.646 4.320 -0.001 0.000 0.246 160 A C 1.629 179.184 177.584 -0.048 0.000 1.278 160 A CA 0.453 52.239 52.037 -0.417 0.000 0.903 160 A CB -0.726 18.073 19.000 -0.334 0.000 0.997 160 A HN 0.887 nan 8.150 nan 0.000 0.510 161 K N 0.038 120.429 120.400 -0.014 0.000 2.211 161 K HA -0.054 4.266 4.320 -0.001 0.000 0.204 161 K C 0.959 177.615 176.600 0.094 0.000 1.047 161 K CA 1.539 57.848 56.287 0.037 0.000 0.935 161 K CB -0.373 32.136 32.500 0.015 0.000 0.728 161 K HN 0.457 nan 8.250 nan 0.000 0.452 162 L N 0.228 121.544 121.223 0.156 0.000 2.567 162 L HA 0.236 4.575 4.340 -0.001 0.000 0.225 162 L C 0.157 177.136 176.870 0.183 0.000 1.119 162 L CA -0.624 54.297 54.840 0.134 0.000 0.871 162 L CB -0.073 42.031 42.059 0.075 0.000 1.036 162 L HN -0.005 nan 8.230 nan 0.000 0.459 163 F N 1.228 121.177 119.950 -0.002 0.000 2.459 163 F HA 0.096 4.622 4.527 -0.001 0.000 0.346 163 F C 1.429 177.239 175.800 0.016 0.000 1.128 163 F CA -0.778 57.230 58.000 0.013 0.000 1.268 163 F CB 0.607 39.634 39.000 0.045 0.000 1.161 163 F HN -0.084 nan 8.300 nan 0.000 0.583 164 T N 0.466 115.116 114.554 0.160 0.000 2.899 164 T HA 0.280 4.629 4.350 -0.001 0.000 0.284 164 T C -1.999 172.780 174.700 0.132 0.000 1.004 164 T CA -1.855 60.305 62.100 0.101 0.000 1.043 164 T CB 1.502 70.395 68.868 0.042 0.000 1.013 164 T HN 0.257 nan 8.240 nan 0.000 0.518 165 P HA -0.132 nan 4.420 nan 0.000 0.217 165 P C 1.697 179.050 177.300 0.089 0.000 1.151 165 P CA 0.576 63.725 63.100 0.082 0.000 0.849 165 P CB -0.135 31.593 31.700 0.047 0.000 0.787 166 V N -0.365 119.591 119.914 0.071 0.000 2.261 166 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 166 V C 2.477 178.622 176.094 0.085 0.000 1.047 166 V CA 1.902 64.237 62.300 0.059 0.000 1.015 166 V CB -1.298 30.545 31.823 0.033 0.000 0.642 166 V HN 0.188 nan 8.190 nan 0.000 0.446 167 Q N -0.289 119.573 119.800 0.103 0.000 2.135 167 Q HA -0.257 4.083 4.340 -0.001 0.000 0.204 167 Q C 2.329 178.506 176.000 0.295 0.000 0.981 167 Q CA 1.620 57.504 55.803 0.136 0.000 0.856 167 Q CB -0.243 28.512 28.738 0.027 0.000 0.902 167 Q HN 0.627 nan 8.270 nan 0.000 0.425 168 K N 0.612 121.220 120.400 0.345 0.000 2.026 168 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 168 K C 2.127 178.864 176.600 0.228 0.000 1.048 168 K CA 1.319 57.806 56.287 0.333 0.000 0.929 168 K CB -0.060 32.597 32.500 0.262 0.000 0.713 168 K HN 0.258 nan 8.250 nan 0.000 0.439 169 Q N 0.278 120.165 119.800 0.144 0.000 2.119 169 Q HA -0.154 4.185 4.340 -0.001 0.000 0.201 169 Q C 2.167 178.214 176.000 0.078 0.000 0.972 169 Q CA 1.091 56.949 55.803 0.092 0.000 0.847 169 Q CB -0.081 28.692 28.738 0.059 0.000 0.903 169 Q HN 0.089 nan 8.270 nan 0.000 0.433 170 R N 1.027 121.573 120.500 0.077 0.000 2.075 170 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 170 R C 1.950 178.273 176.300 0.037 0.000 1.126 170 R CA 0.966 57.097 56.100 0.051 0.000 0.963 170 R CB -0.643 29.682 30.300 0.041 0.000 0.858 170 R HN 0.263 nan 8.270 nan 0.000 0.435 171 L N 0.124 121.363 121.223 0.027 0.000 2.017 171 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 171 L C 1.738 178.577 176.870 -0.050 0.000 1.073 171 L CA 2.329 57.123 54.840 -0.077 0.000 0.745 171 L CB -1.200 40.649 42.059 -0.350 0.000 0.894 171 L HN 0.236 nan 8.230 nan 0.000 0.432 172 T N -0.395 114.184 114.554 0.041 0.000 2.699 172 T HA -0.264 4.085 4.350 -0.001 0.000 0.268 172 T C 1.728 176.455 174.700 0.044 0.000 1.036 172 T CA 1.786 63.933 62.100 0.079 0.000 1.147 172 T CB -0.230 68.700 68.868 0.103 0.000 0.862 172 T HN 0.563 nan 8.240 nan 0.000 0.446 173 E N 0.618 120.843 120.200 0.042 0.000 2.051 173 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 173 E C 2.120 178.749 176.600 0.048 0.000 0.991 173 E CA 0.904 57.326 56.400 0.037 0.000 0.799 173 E CB -0.210 29.509 29.700 0.033 0.000 0.748 173 E HN 0.436 nan 8.360 nan 0.000 0.449 174 L N 0.500 121.755 121.223 0.053 0.000 2.217 174 L HA -0.115 4.224 4.340 -0.001 0.000 0.211 174 L C 2.463 179.423 176.870 0.151 0.000 1.107 174 L CA 0.123 55.014 54.840 0.086 0.000 0.783 174 L CB -0.134 41.964 42.059 0.066 0.000 0.919 174 L HN 0.270 nan 8.230 nan 0.000 0.442 175 L N -0.348 120.940 121.223 0.108 0.000 2.270 175 L HA -0.084 4.255 4.340 -0.001 0.000 0.210 175 L C 2.451 179.425 176.870 0.173 0.000 1.104 175 L CA 1.282 56.211 54.840 0.147 0.000 0.804 175 L CB -0.602 41.468 42.059 0.019 0.000 0.937 175 L HN 0.163 nan 8.230 nan 0.000 0.450 176 E N 0.601 120.858 120.200 0.095 0.000 2.136 176 E HA -0.268 4.081 4.350 -0.001 0.000 0.208 176 E C -0.500 176.123 176.600 0.038 0.000 1.035 176 E CA 2.493 58.926 56.400 0.056 0.000 0.838 176 E CB -1.269 28.449 29.700 0.030 0.000 0.748 176 E HN 0.354 nan 8.360 nan 0.000 0.459 177 P HA -0.101 nan 4.420 nan 0.000 0.222 177 P C 0.481 177.651 177.300 -0.217 0.000 1.147 177 P CA 1.189 64.192 63.100 -0.162 0.000 0.790 177 P CB -0.229 31.287 31.700 -0.308 0.000 0.780 178 Y N -1.783 118.541 120.300 0.041 0.000 2.458 178 Y HA 0.228 4.777 4.550 -0.001 0.000 0.256 178 Y C 2.139 178.109 175.900 0.116 0.000 1.159 178 Y CA -0.255 57.890 58.100 0.074 0.000 1.261 178 Y CB -0.340 38.176 38.460 0.093 0.000 1.119 178 Y HN -0.237 nan 8.280 nan 0.000 0.524 179 R N 0.966 121.588 120.500 0.203 0.000 2.162 179 R HA -0.261 4.078 4.340 -0.001 0.000 0.245 179 R C 1.908 178.334 176.300 0.209 0.000 1.129 179 R CA 2.506 58.708 56.100 0.170 0.000 0.940 179 R CB -0.296 30.061 30.300 0.094 0.000 0.875 179 R HN 0.454 nan 8.270 nan 0.000 0.437 180 E N -0.311 119.979 120.200 0.150 0.000 2.051 180 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 180 E C 2.232 178.936 176.600 0.172 0.000 0.991 180 E CA 1.064 57.546 56.400 0.138 0.000 0.799 180 E CB -0.090 29.660 29.700 0.084 0.000 0.748 180 E HN 0.299 nan 8.360 nan 0.000 0.449 181 R N -0.079 120.532 120.500 0.184 0.000 2.081 181 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 181 R C 2.219 178.658 176.300 0.232 0.000 1.131 181 R CA 1.182 57.393 56.100 0.186 0.000 0.960 181 R CB -0.345 30.065 30.300 0.184 0.000 0.856 181 R HN 0.149 nan 8.270 nan 0.000 0.436 182 F N 1.254 121.276 119.950 0.119 0.000 2.069 182 F HA -0.215 4.312 4.527 -0.001 0.000 0.298 182 F C 1.978 177.834 175.800 0.094 0.000 1.113 182 F CA 1.585 59.631 58.000 0.077 0.000 1.214 182 F CB -0.090 38.960 39.000 0.084 0.000 0.978 182 F HN -0.099 nan 8.300 nan 0.000 0.474 183 I N -0.175 120.617 120.570 0.370 0.000 2.142 183 I HA -0.291 3.878 4.170 -0.001 0.000 0.240 183 I C 2.630 178.855 176.117 0.180 0.000 1.078 183 I CA 1.538 63.003 61.300 0.275 0.000 1.343 183 I CB -0.607 37.550 38.000 0.262 0.000 1.046 183 I HN 0.050 nan 8.210 nan 0.000 0.405 184 R N 0.152 120.751 120.500 0.164 0.000 2.091 184 R HA -0.255 4.084 4.340 -0.001 0.000 0.238 184 R C 2.295 178.619 176.300 0.040 0.000 1.136 184 R CA 2.030 58.192 56.100 0.103 0.000 0.959 184 R CB -0.428 29.927 30.300 0.093 0.000 0.856 184 R HN 0.464 nan 8.270 nan 0.000 0.437 185 W N 0.277 121.505 121.300 -0.120 0.000 2.388 185 W HA -0.178 4.481 4.660 -0.001 0.000 0.294 185 W C 2.068 178.438 176.519 -0.248 0.000 1.212 185 W CA 1.028 58.250 57.345 -0.205 0.000 1.271 185 W CB -0.437 28.854 29.460 -0.282 0.000 1.126 185 W HN 0.106 nan 8.180 nan 0.000 0.535 186 C N -0.127 119.069 119.300 -0.173 0.000 2.413 186 C HA -0.201 4.259 4.460 -0.001 0.000 0.276 186 C C 2.741 177.622 174.990 -0.182 0.000 1.248 186 C CA 1.800 60.660 59.018 -0.262 0.000 1.742 186 C CB -1.446 26.139 27.740 -0.258 0.000 2.017 186 C HN 0.356 nan 8.230 nan 0.000 0.481 187 V N -1.003 118.828 119.914 -0.138 0.000 3.506 187 V HA 0.125 4.244 4.120 -0.001 0.000 0.263 187 V C 1.598 177.589 176.094 -0.171 0.000 1.203 187 V CA 1.922 64.134 62.300 -0.146 0.000 1.133 187 V CB -0.934 30.776 31.823 -0.189 0.000 0.802 187 V HN 0.631 nan 8.190 nan 0.000 0.459 188 T N -3.808 110.625 114.554 -0.202 0.000 2.969 188 T HA 0.356 4.705 4.350 -0.001 0.000 0.258 188 T C 0.873 175.493 174.700 -0.134 0.000 0.962 188 T CA 0.521 62.543 62.100 -0.129 0.000 0.903 188 T CB 0.257 69.078 68.868 -0.079 0.000 1.177 188 T HN 0.367 nan 8.240 nan 0.000 0.511 189 L N -0.158 120.763 121.223 -0.503 0.000 4.613 189 L HA -0.132 4.207 4.340 -0.001 0.000 0.409 189 L C 0.131 176.789 176.870 -0.354 0.000 1.100 189 L CA 0.409 54.806 54.840 -0.738 0.000 1.029 189 L CB -1.065 40.829 42.059 -0.276 0.000 2.137 189 L HN 0.500 nan 8.230 nan 0.000 0.713 190 R N -0.576 119.752 120.500 -0.287 0.000 2.533 190 R HA 0.595 4.934 4.340 -0.001 0.000 0.288 190 R C 0.808 177.134 176.300 0.044 0.000 1.039 190 R CA 0.444 56.453 56.100 -0.151 0.000 0.909 190 R CB 1.576 31.465 30.300 -0.686 0.000 1.195 190 R HN 0.016 nan 8.270 nan 0.000 0.438 191 A N 3.385 126.318 122.820 0.188 0.000 1.930 191 A HA 0.016 4.335 4.320 -0.001 0.000 0.217 191 A C 0.446 178.066 177.584 0.060 0.000 1.175 191 A CA 1.040 53.164 52.037 0.144 0.000 0.627 191 A CB -0.027 19.026 19.000 0.089 0.000 0.815 191 A HN 0.634 nan 8.150 nan 0.000 0.443 192 E N 0.397 120.605 120.200 0.013 0.000 2.250 192 E HA 0.319 4.668 4.350 -0.001 0.000 0.265 192 E C -0.558 176.025 176.600 -0.029 0.000 1.033 192 E CA -0.564 55.835 56.400 -0.001 0.000 0.888 192 E CB 0.545 30.242 29.700 -0.005 0.000 1.151 192 E HN 0.309 nan 8.360 nan 0.000 0.412 193 K N 0.592 120.984 120.400 -0.012 0.000 2.436 193 K HA 0.158 4.477 4.320 -0.001 0.000 0.275 193 K C 0.245 176.829 176.600 -0.027 0.000 0.999 193 K CA 0.246 56.525 56.287 -0.013 0.000 0.980 193 K CB 0.552 33.055 32.500 0.005 0.000 0.919 193 K HN 0.254 nan 8.250 nan 0.000 0.484 194 S N 1.543 117.229 115.700 -0.024 0.000 2.569 194 S HA 0.322 4.791 4.470 -0.001 0.000 0.280 194 S C -1.664 172.953 174.600 0.029 0.000 1.111 194 S CA -0.779 57.419 58.200 -0.003 0.000 0.887 194 S CB 1.572 64.755 63.200 -0.027 0.000 1.095 194 S HN 0.643 nan 8.310 nan 0.000 0.476 195 E N 1.517 121.744 120.200 0.046 0.000 2.311 195 E HA 0.472 4.821 4.350 -0.001 0.000 0.281 195 E C 0.260 176.895 176.600 0.058 0.000 0.905 195 E CA 0.062 56.492 56.400 0.049 0.000 0.778 195 E CB 1.131 30.856 29.700 0.042 0.000 1.240 195 E HN 1.242 nan 8.360 nan 0.000 0.410 196 G N 3.757 112.593 108.800 0.059 0.000 2.166 196 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 196 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 196 G C 0.016 174.944 174.900 0.046 0.000 0.986 196 G CA 0.544 45.677 45.100 0.056 0.000 0.683 196 G HN 0.476 nan 8.290 nan 0.000 0.527 197 N N 0.270 119.005 118.700 0.058 0.000 2.426 197 N HA 0.354 5.094 4.740 -0.001 0.000 0.257 197 N C 1.456 176.970 175.510 0.006 0.000 1.002 197 N CA -0.344 52.738 53.050 0.054 0.000 0.942 197 N CB 0.813 39.380 38.487 0.134 0.000 1.112 197 N HN 0.195 nan 8.380 nan 0.000 0.499 198 I N 3.916 124.469 120.570 -0.028 0.000 2.530 198 I HA -0.219 3.950 4.170 -0.001 0.000 0.257 198 I C 1.305 177.346 176.117 -0.127 0.000 1.179 198 I CA 0.998 62.262 61.300 -0.060 0.000 1.440 198 I CB 0.321 38.289 38.000 -0.053 0.000 1.087 198 I HN 0.594 nan 8.210 nan 0.000 0.440 199 L N -0.023 121.067 121.223 -0.222 0.000 2.478 199 L HA -0.028 4.311 4.340 -0.001 0.000 0.223 199 L C 0.173 176.623 176.870 -0.700 0.000 1.140 199 L CA 0.350 54.919 54.840 -0.451 0.000 0.842 199 L CB -0.437 41.279 42.059 -0.571 0.000 0.953 199 L HN 0.251 nan 8.230 nan 0.000 0.452 200 H N -0.977 118.068 119.070 -0.042 0.000 2.823 200 H HA 0.336 4.891 4.556 -0.001 0.000 0.332 200 H C -2.439 172.857 175.328 -0.053 0.000 0.980 200 H CA -2.635 53.379 56.048 -0.057 0.000 1.286 200 H CB 1.354 31.087 29.762 -0.048 0.000 1.541 200 H HN -0.228 nan 8.280 nan 0.000 0.521 201 P HA -0.010 nan 4.420 nan 0.000 0.266 201 P C 0.382 177.681 177.300 -0.001 0.000 1.195 201 P CA 0.152 63.244 63.100 -0.013 0.000 0.768 201 P CB 1.263 32.933 31.700 -0.050 0.000 0.838 202 D N 1.268 121.666 120.400 -0.003 0.000 2.388 202 D HA 0.150 4.789 4.640 -0.001 0.000 0.208 202 D C 0.374 176.666 176.300 -0.013 0.000 1.035 202 D CA 0.862 54.864 54.000 0.005 0.000 0.875 202 D CB 0.302 41.115 40.800 0.023 0.000 0.984 202 D HN 0.254 nan 8.370 nan 0.000 0.508 203 L N 0.853 122.057 121.223 -0.033 0.000 2.401 203 L HA 0.449 4.788 4.340 -0.001 0.000 0.266 203 L C -0.904 175.919 176.870 -0.080 0.000 0.991 203 L CA -0.719 54.093 54.840 -0.047 0.000 0.818 203 L CB 2.787 44.820 42.059 -0.042 0.000 1.321 203 L HN -0.322 nan 8.230 nan 0.000 0.413 204 L N 4.314 125.476 121.223 -0.102 0.000 2.294 204 L HA 0.548 4.887 4.340 -0.001 0.000 0.283 204 L C -0.562 176.243 176.870 -0.108 0.000 1.015 204 L CA -0.346 54.409 54.840 -0.141 0.000 0.831 204 L CB 1.601 43.500 42.059 -0.267 0.000 1.217 204 L HN 0.450 nan 8.230 nan 0.000 0.420 205 I N 4.345 124.855 120.570 -0.101 0.000 2.321 205 I HA 0.394 4.563 4.170 -0.001 0.000 0.291 205 I C -0.174 175.858 176.117 -0.142 0.000 0.998 205 I CA -0.589 60.622 61.300 -0.147 0.000 1.227 205 I CB 1.069 38.988 38.000 -0.135 0.000 1.368 205 I HN 0.487 nan 8.210 nan 0.000 0.466 206 R N 6.605 126.986 120.500 -0.200 0.000 2.371 206 R HA 0.416 4.755 4.340 -0.001 0.000 0.312 206 R C -1.258 174.922 176.300 -0.200 0.000 0.980 206 R CA -0.694 55.331 56.100 -0.125 0.000 0.867 206 R CB 1.199 31.460 30.300 -0.064 0.000 1.163 206 R HN 0.387 nan 8.270 nan 0.000 0.492 207 F N 1.596 121.521 119.950 -0.041 0.000 2.420 207 F HA 0.229 4.755 4.527 -0.001 0.000 0.352 207 F C 1.289 176.973 175.800 -0.194 0.000 1.108 207 F CA -0.194 57.731 58.000 -0.124 0.000 1.162 207 F CB 1.290 40.132 39.000 -0.263 0.000 1.118 207 F HN 0.210 nan 8.300 nan 0.000 0.510 208 Q N 3.778 123.536 119.800 -0.071 0.000 2.322 208 Q HA 0.504 4.843 4.340 -0.001 0.000 0.256 208 Q C -1.608 174.301 176.000 -0.153 0.000 0.960 208 Q CA -0.425 55.309 55.803 -0.115 0.000 0.934 208 Q CB 1.059 29.715 28.738 -0.137 0.000 1.200 208 Q HN 0.545 nan 8.270 nan 0.000 0.435 209 V N 6.650 126.512 119.914 -0.086 0.000 2.483 209 V HA 0.485 4.604 4.120 -0.001 0.000 0.297 209 V C -0.426 175.673 176.094 0.008 0.000 1.027 209 V CA -0.585 61.693 62.300 -0.036 0.000 0.855 209 V CB 1.587 33.413 31.823 0.006 0.000 0.995 209 V HN 0.743 nan 8.190 nan 0.000 0.424 210 I N 3.443 124.020 120.570 0.011 0.000 2.465 210 I HA 0.495 4.664 4.170 -0.001 0.000 0.291 210 I C -0.201 175.933 176.117 0.029 0.000 1.014 210 I CA -0.595 60.711 61.300 0.011 0.000 1.093 210 I CB 1.941 39.935 38.000 -0.010 0.000 1.267 210 I HN 0.581 nan 8.210 nan 0.000 0.431 211 D N 5.934 126.348 120.400 0.023 0.000 2.708 211 D HA -0.211 4.429 4.640 -0.001 0.000 0.236 211 D C 0.765 177.085 176.300 0.033 0.000 1.146 211 D CA 0.773 54.780 54.000 0.012 0.000 0.662 211 D CB -0.604 40.198 40.800 0.003 0.000 1.059 211 D HN 0.797 nan 8.370 nan 0.000 0.428 212 R N -2.531 118.016 120.500 0.079 0.000 3.884 212 R HA -0.197 4.142 4.340 -0.001 0.000 0.464 212 R C -0.000 176.454 176.300 0.258 0.000 0.963 212 R CA 1.552 57.744 56.100 0.153 0.000 1.408 212 R CB -0.871 29.502 30.300 0.122 0.000 2.054 212 R HN 0.277 nan 8.270 nan 0.000 0.522 213 E N 0.553 120.853 120.200 0.167 0.000 2.212 213 E HA 0.179 4.528 4.350 -0.001 0.000 0.270 213 E C -0.762 175.960 176.600 0.204 0.000 0.956 213 E CA -0.894 55.608 56.400 0.170 0.000 0.825 213 E CB 0.728 30.466 29.700 0.064 0.000 1.167 213 E HN 0.072 nan 8.360 nan 0.000 0.400 214 Y N 1.583 121.973 120.300 0.149 0.000 2.610 214 Y HA -0.043 4.506 4.550 -0.001 0.000 0.332 214 Y C 0.612 176.576 175.900 0.106 0.000 1.201 214 Y CA 0.628 58.822 58.100 0.156 0.000 1.465 214 Y CB 0.411 39.013 38.460 0.236 0.000 1.283 214 Y HN 0.224 nan 8.280 nan 0.000 0.563 215 V N 3.537 123.140 119.914 -0.518 0.000 2.948 215 V HA 0.204 4.324 4.120 -0.001 0.000 0.234 215 V C -0.193 175.558 176.094 -0.572 0.000 1.205 215 V CA 0.943 63.033 62.300 -0.349 0.000 1.234 215 V CB 0.345 32.053 31.823 -0.193 0.000 1.020 215 V HN 0.813 nan 8.190 nan 0.000 0.491 216 D N -2.373 117.530 120.400 -0.828 0.000 2.792 216 D HA 0.452 5.091 4.640 -0.001 0.000 0.335 216 D C -1.841 174.265 176.300 -0.324 0.000 1.353 216 D CA 0.023 53.736 54.000 -0.479 0.000 0.839 216 D CB 2.290 42.994 40.800 -0.160 0.000 1.396 216 D HN -0.025 nan 8.370 nan 0.000 0.479 217 V N -0.203 119.672 119.914 -0.065 0.000 2.971 217 V HA 0.776 4.895 4.120 -0.001 0.000 0.309 217 V C -1.312 174.711 176.094 -0.118 0.000 1.130 217 V CA -0.091 62.123 62.300 -0.143 0.000 0.964 217 V CB 2.274 33.976 31.823 -0.201 0.000 1.029 217 V HN 0.650 nan 8.190 nan 0.000 0.427 218 T N 6.810 121.267 114.554 -0.161 0.000 2.881 218 T HA 0.660 5.009 4.350 -0.001 0.000 0.290 218 T C -0.839 173.795 174.700 -0.109 0.000 1.000 218 T CA -0.146 61.901 62.100 -0.089 0.000 0.978 218 T CB 1.113 69.951 68.868 -0.049 0.000 0.997 218 T HN 0.522 nan 8.240 nan 0.000 0.443 219 I N 3.588 124.118 120.570 -0.066 0.000 2.468 219 I HA 0.432 4.601 4.170 -0.001 0.000 0.285 219 I C -0.451 175.657 176.117 -0.016 0.000 1.039 219 I CA -0.939 60.324 61.300 -0.062 0.000 1.074 219 I CB 1.472 39.433 38.000 -0.065 0.000 1.228 219 I HN 0.197 nan 8.210 nan 0.000 0.436 220 K N 4.589 124.988 120.400 -0.001 0.000 2.324 220 K HA 0.407 4.726 4.320 -0.001 0.000 0.253 220 K C -0.759 175.858 176.600 0.027 0.000 0.932 220 K CA -0.797 55.514 56.287 0.040 0.000 0.799 220 K CB 2.428 35.000 32.500 0.121 0.000 1.154 220 K HN 0.628 nan 8.250 nan 0.000 0.425 221 N N 1.169 119.890 118.700 0.036 0.000 2.381 221 N HA 0.071 4.810 4.740 -0.001 0.000 0.254 221 N C 1.090 176.635 175.510 0.059 0.000 1.264 221 N CA -0.504 52.563 53.050 0.029 0.000 0.942 221 N CB 0.576 39.079 38.487 0.026 0.000 1.190 221 N HN 0.281 nan 8.380 nan 0.000 0.495 222 I N -0.055 120.542 120.570 0.045 0.000 2.226 222 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 222 I C 1.157 177.344 176.117 0.117 0.000 1.100 222 I CA 1.315 62.661 61.300 0.075 0.000 1.374 222 I CB -1.247 36.776 38.000 0.038 0.000 1.057 222 I HN 0.561 nan 8.210 nan 0.000 0.413 223 D N 1.275 121.720 120.400 0.075 0.000 2.106 223 D HA -0.194 4.445 4.640 -0.001 0.000 0.191 223 D C 1.796 178.140 176.300 0.072 0.000 0.997 223 D CA 1.464 55.503 54.000 0.065 0.000 0.834 223 D CB -0.266 40.558 40.800 0.041 0.000 0.956 223 D HN 0.309 nan 8.370 nan 0.000 0.448 224 D N -0.789 119.656 120.400 0.074 0.000 2.144 224 D HA -0.154 4.485 4.640 -0.001 0.000 0.200 224 D C 1.934 178.284 176.300 0.083 0.000 0.978 224 D CA 0.536 54.574 54.000 0.063 0.000 0.833 224 D CB -0.497 40.336 40.800 0.055 0.000 0.961 224 D HN 0.305 nan 8.370 nan 0.000 0.470 225 Y N 1.601 121.907 120.300 0.010 0.000 2.145 225 Y HA -0.236 4.314 4.550 -0.001 0.000 0.286 225 Y C 2.200 178.117 175.900 0.027 0.000 1.145 225 Y CA 1.204 59.313 58.100 0.014 0.000 1.148 225 Y CB -0.349 38.118 38.460 0.012 0.000 0.981 225 Y HN -0.207 nan 8.280 nan 0.000 0.507 226 V N -0.551 119.431 119.914 0.114 0.000 2.287 226 V HA -0.331 3.788 4.120 -0.001 0.000 0.248 226 V C 2.441 178.514 176.094 -0.035 0.000 1.053 226 V CA 2.186 64.511 62.300 0.041 0.000 1.027 226 V CB -1.042 30.845 31.823 0.106 0.000 0.646 226 V HN 0.425 nan 8.190 nan 0.000 0.447 227 S N -0.112 115.581 115.700 -0.013 0.000 2.370 227 S HA -0.239 4.230 4.470 -0.001 0.000 0.226 227 S C 1.737 176.301 174.600 -0.060 0.000 1.033 227 S CA 1.722 59.909 58.200 -0.023 0.000 1.011 227 S CB -0.472 62.724 63.200 -0.006 0.000 0.852 227 S HN 0.634 nan 8.310 nan 0.000 0.457 228 D N 0.981 121.321 120.400 -0.099 0.000 2.097 228 D HA -0.057 4.582 4.640 -0.001 0.000 0.195 228 D C 2.213 178.416 176.300 -0.161 0.000 0.989 228 D CA 0.848 54.771 54.000 -0.127 0.000 0.827 228 D CB -0.192 40.516 40.800 -0.153 0.000 0.966 228 D HN 0.179 nan 8.370 nan 0.000 0.456 229 R N 0.438 120.786 120.500 -0.253 0.000 2.081 229 R HA -0.047 4.292 4.340 -0.001 0.000 0.235 229 R C 2.315 178.566 176.300 -0.082 0.000 1.131 229 R CA 0.364 56.346 56.100 -0.198 0.000 0.960 229 R CB -0.725 29.426 30.300 -0.248 0.000 0.856 229 R HN 0.278 nan 8.270 nan 0.000 0.436 230 I N 0.943 121.479 120.570 -0.057 0.000 2.208 230 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 230 I C 2.429 178.529 176.117 -0.029 0.000 1.097 230 I CA 1.366 62.654 61.300 -0.021 0.000 1.363 230 I CB -1.329 36.668 38.000 -0.006 0.000 1.051 230 I HN 0.062 nan 8.210 nan 0.000 0.413 231 A N 0.256 123.052 122.820 -0.040 0.000 1.877 231 A HA -0.245 4.074 4.320 -0.001 0.000 0.216 231 A C 2.380 179.940 177.584 -0.040 0.000 1.186 231 A CA 1.795 53.811 52.037 -0.036 0.000 0.620 231 A CB -0.711 18.267 19.000 -0.037 0.000 0.822 231 A HN 0.493 nan 8.150 nan 0.000 0.443 232 E N -0.628 119.541 120.200 -0.051 0.000 2.077 232 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 232 E C 1.930 178.501 176.600 -0.049 0.000 0.989 232 E CA 1.039 57.408 56.400 -0.051 0.000 0.800 232 E CB -0.367 29.298 29.700 -0.059 0.000 0.746 232 E HN 0.530 nan 8.360 nan 0.000 0.452 233 G N -0.570 108.204 108.800 -0.044 0.000 2.650 233 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.214 233 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.214 233 G C 1.477 176.348 174.900 -0.047 0.000 1.136 233 G CA 0.489 45.560 45.100 -0.048 0.000 0.789 233 G HN 0.163 nan 8.290 nan 0.000 0.536 234 S N 0.228 115.906 115.700 -0.037 0.000 2.496 234 S HA 0.123 4.592 4.470 -0.001 0.000 0.224 234 S C 1.207 175.787 174.600 -0.035 0.000 0.996 234 S CA 0.064 58.245 58.200 -0.031 0.000 0.927 234 S CB 0.142 63.328 63.200 -0.023 0.000 0.774 234 S HN 0.170 nan 8.310 nan 0.000 0.524 235 K N 1.666 122.042 120.400 -0.040 0.000 2.285 235 K HA 0.205 4.524 4.320 -0.001 0.000 0.255 235 K C 1.541 178.115 176.600 -0.044 0.000 1.000 235 K CA 0.357 56.620 56.287 -0.040 0.000 0.887 235 K CB -0.269 32.205 32.500 -0.042 0.000 0.997 235 K HN 0.107 nan 8.250 nan 0.000 0.510 236 A N 1.409 124.206 122.820 -0.039 0.000 1.927 236 A HA -0.258 4.061 4.320 -0.001 0.000 0.220 236 A C 2.144 179.696 177.584 -0.053 0.000 1.185 236 A CA 2.262 54.275 52.037 -0.039 0.000 0.639 236 A CB -0.346 18.634 19.000 -0.033 0.000 0.820 236 A HN 0.605 nan 8.150 nan 0.000 0.451 237 R N -1.543 118.918 120.500 -0.065 0.000 2.237 237 R HA -0.014 4.325 4.340 -0.001 0.000 0.219 237 R C 0.091 176.316 176.300 -0.126 0.000 1.080 237 R CA 0.731 56.778 56.100 -0.090 0.000 0.995 237 R CB -0.367 29.879 30.300 -0.091 0.000 0.875 237 R HN 0.332 nan 8.270 nan 0.000 0.462 238 K N -0.626 119.707 120.400 -0.111 0.000 3.257 238 K HA -0.132 4.187 4.320 -0.001 0.000 0.270 238 K C -2.598 173.870 176.600 -0.220 0.000 0.984 238 K CA 0.559 56.766 56.287 -0.133 0.000 0.739 238 K CB -1.437 30.993 32.500 -0.117 0.000 1.351 238 K HN 0.258 nan 8.250 nan 0.000 0.463 239 P HA 0.016 nan 4.420 nan 0.000 0.263 239 P C 0.814 177.948 177.300 -0.277 0.000 1.175 239 P CA 1.429 64.396 63.100 -0.222 0.000 0.761 239 P CB 0.665 32.294 31.700 -0.118 0.000 0.794 240 G N 2.922 111.460 108.800 -0.436 0.000 2.305 240 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.287 240 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.287 240 G C 0.249 174.785 174.900 -0.607 0.000 1.036 240 G CA -0.028 44.761 45.100 -0.519 0.000 0.887 240 G HN 0.474 nan 8.290 nan 0.000 0.505 241 F N -2.277 117.366 119.950 -0.512 0.000 3.091 241 F HA -0.164 4.362 4.527 -0.001 0.000 0.288 241 F C 2.003 177.649 175.800 -0.257 0.000 0.907 241 F CA 2.051 59.788 58.000 -0.440 0.000 1.028 241 F CB -1.585 36.994 39.000 -0.702 0.000 1.022 241 F HN 1.752 nan 8.300 nan 0.000 0.665 242 G N -1.478 107.256 108.800 -0.110 0.000 2.217 242 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.246 242 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.246 242 G C 1.001 175.898 174.900 -0.005 0.000 0.990 242 G CA 0.794 45.868 45.100 -0.043 0.000 0.627 242 G HN 1.081 nan 8.290 nan 0.000 0.522 243 T N -1.727 112.843 114.554 0.027 0.000 3.067 243 T HA 0.396 4.745 4.350 -0.001 0.000 0.261 243 T C 2.627 177.396 174.700 0.116 0.000 1.110 243 T CA 1.816 63.988 62.100 0.121 0.000 1.113 243 T CB 0.060 69.088 68.868 0.268 0.000 0.917 243 T HN 2.243 nan 8.240 nan 0.000 0.499 244 G N 1.159 109.996 108.800 0.062 0.000 2.179 244 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.260 244 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.260 244 G C -0.038 174.925 174.900 0.105 0.000 0.977 244 G CA 0.352 45.472 45.100 0.033 0.000 0.641 244 G HN 0.631 nan 8.290 nan 0.000 0.533 245 L N 0.082 121.457 121.223 0.253 0.000 2.375 245 L HA 0.501 4.840 4.340 -0.001 0.000 0.268 245 L C 0.075 177.207 176.870 0.438 0.000 1.058 245 L CA -1.062 54.005 54.840 0.378 0.000 0.803 245 L CB 1.120 43.505 42.059 0.544 0.000 1.212 245 L HN 0.088 nan 8.230 nan 0.000 0.451 246 N N 0.847 119.781 118.700 0.389 0.000 2.426 246 N HA 0.249 4.988 4.740 -0.001 0.000 0.257 246 N C -1.431 174.365 175.510 0.476 0.000 1.002 246 N CA -0.436 52.809 53.050 0.324 0.000 0.942 246 N CB 0.625 39.214 38.487 0.170 0.000 1.112 246 N HN 0.279 nan 8.380 nan 0.000 0.499 247 W N 1.694 123.059 121.300 0.107 0.000 2.322 247 W HA 0.507 5.167 4.660 -0.001 0.000 0.307 247 W C 0.957 177.491 176.519 0.026 0.000 1.220 247 W CA -0.548 56.792 57.345 -0.009 0.000 1.210 247 W CB 0.896 30.309 29.460 -0.078 0.000 1.223 247 W HN 0.364 nan 8.180 nan 0.000 0.511 248 T N 2.010 116.626 114.554 0.103 0.000 2.606 248 T HA 0.565 4.914 4.350 -0.001 0.000 0.289 248 T C -1.750 173.030 174.700 0.134 0.000 1.113 248 T CA -0.446 61.766 62.100 0.187 0.000 1.106 248 T CB 0.277 69.194 68.868 0.082 0.000 1.611 248 T HN 0.176 nan 8.240 nan 0.000 0.471 249 Y N 0.377 120.682 120.300 0.009 0.000 2.524 249 Y HA 0.880 5.429 4.550 -0.001 0.000 0.344 249 Y C -0.483 175.396 175.900 -0.035 0.000 1.012 249 Y CA -1.420 56.673 58.100 -0.013 0.000 1.068 249 Y CB 1.157 39.635 38.460 0.031 0.000 1.249 249 Y HN 0.688 nan 8.280 nan 0.000 0.468 250 A N 1.695 124.529 122.820 0.024 0.000 2.320 250 A HA 0.443 4.763 4.320 -0.001 0.000 0.287 250 A C 0.711 178.328 177.584 0.055 0.000 1.181 250 A CA -0.087 51.914 52.037 -0.059 0.000 0.831 250 A CB -0.051 18.936 19.000 -0.022 0.000 1.102 250 A HN 1.088 nan 8.150 nan 0.000 0.513 251 S N 1.965 117.625 115.700 -0.067 0.000 2.548 251 S HA 0.081 4.551 4.470 -0.001 0.000 0.215 251 S C 1.618 176.254 174.600 0.062 0.000 0.976 251 S CA 0.601 58.845 58.200 0.074 0.000 0.908 251 S CB -0.019 63.167 63.200 -0.022 0.000 0.781 251 S HN 1.014 nan 8.310 nan 0.000 0.519 252 G N 1.265 110.077 108.800 0.020 0.000 2.448 252 G HA2 0.101 4.061 3.960 -0.001 0.000 0.219 252 G HA3 0.101 4.061 3.960 -0.001 0.000 0.219 252 G C 0.502 175.420 174.900 0.030 0.000 1.127 252 G CA 0.673 45.783 45.100 0.016 0.000 0.766 252 G HN 0.558 nan 8.290 nan 0.000 0.552 253 S N -1.690 114.037 115.700 0.045 0.000 2.709 253 S HA 0.430 4.900 4.470 -0.001 0.000 0.302 253 S C 0.594 175.224 174.600 0.050 0.000 1.127 253 S CA -0.795 57.431 58.200 0.042 0.000 0.905 253 S CB 2.198 65.420 63.200 0.037 0.000 1.151 253 S HN 0.142 nan 8.310 nan 0.000 0.510 254 K N 0.605 121.029 120.400 0.039 0.000 2.097 254 K HA 0.109 4.428 4.320 -0.001 0.000 0.205 254 K C 0.867 177.488 176.600 0.036 0.000 1.050 254 K CA 0.915 57.223 56.287 0.035 0.000 0.938 254 K CB -0.186 32.330 32.500 0.026 0.000 0.718 254 K HN 0.645 nan 8.250 nan 0.000 0.442 255 A N 2.277 125.120 122.820 0.039 0.000 2.407 255 A HA 0.093 4.413 4.320 -0.001 0.000 0.248 255 A C -0.161 177.455 177.584 0.053 0.000 1.082 255 A CA -0.336 51.726 52.037 0.041 0.000 0.785 255 A CB 0.308 19.334 19.000 0.043 0.000 1.020 255 A HN -0.005 nan 8.150 nan 0.000 0.489 256 K N 1.578 122.006 120.400 0.047 0.000 2.451 256 K HA 0.190 4.509 4.320 -0.001 0.000 0.280 256 K C -0.135 176.514 176.600 0.082 0.000 1.020 256 K CA 0.520 56.841 56.287 0.057 0.000 1.008 256 K CB 0.585 33.112 32.500 0.044 0.000 0.917 256 K HN 0.725 nan 8.250 nan 0.000 0.478 257 K N 2.838 123.302 120.400 0.107 0.000 2.542 257 K HA 0.308 4.627 4.320 -0.001 0.000 0.259 257 K C -0.813 175.845 176.600 0.097 0.000 0.932 257 K CA -0.519 55.829 56.287 0.102 0.000 0.820 257 K CB 1.349 33.899 32.500 0.083 0.000 1.345 257 K HN 0.412 nan 8.250 nan 0.000 0.432 258 M N 2.392 122.026 119.600 0.057 0.000 2.288 258 M HA 0.273 4.752 4.480 -0.001 0.000 0.334 258 M C -0.265 175.892 176.300 -0.239 0.000 1.150 258 M CA -0.225 55.017 55.300 -0.097 0.000 1.118 258 M CB 1.504 34.001 32.600 -0.172 0.000 1.501 258 M HN 0.501 nan 8.290 nan 0.000 0.462 259 Q N 1.740 121.267 119.800 -0.454 0.000 2.372 259 Q HA 0.596 4.935 4.340 -0.001 0.000 0.273 259 Q C -2.109 173.482 176.000 -0.682 0.000 1.078 259 Q CA -0.490 55.074 55.803 -0.399 0.000 0.806 259 Q CB 2.056 30.663 28.738 -0.218 0.000 1.332 259 Q HN 0.634 nan 8.270 nan 0.000 0.435 260 F N 1.577 121.517 119.950 -0.017 0.000 2.520 260 F HA 0.522 5.048 4.527 -0.001 0.000 0.322 260 F C -0.107 175.722 175.800 0.049 0.000 1.103 260 F CA -0.768 57.255 58.000 0.039 0.000 0.926 260 F CB 1.842 40.871 39.000 0.049 0.000 1.154 260 F HN 0.220 nan 8.300 nan 0.000 0.453 261 K N 1.677 122.221 120.400 0.241 0.000 2.203 261 K HA 0.877 5.197 4.320 -0.001 0.000 0.251 261 K C -0.181 176.548 176.600 0.216 0.000 0.944 261 K CA -0.964 55.420 56.287 0.162 0.000 0.829 261 K CB 2.405 34.962 32.500 0.095 0.000 1.125 261 K HN 0.876 nan 8.250 nan 0.000 0.430 262 G N 0.000 108.912 108.800 0.187 0.000 5.446 262 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 262 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 262 G CA 0.000 45.250 45.100 0.250 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925