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 2oq2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTYHLNNDI IVTQEQLDHW NEQLIKLETP QEIIAWSIVT FPHLFQTTAF DATA SEQUENCE GLTGLVTIDM LSKLSEKYYM PELLFIDTLH HFPQTLTLKN EIEKKYYQPK DATA SEQUENCE NQTIHVYKPD GCESEADFAS KYGDFLWEKD DDKYDYLAKV EPAHRAYKEL DATA SEQUENCE HISAVFTGRR KSQGSARSQL SIIEIDELNG ILKINPLINW TFEQVKQYID DATA SEQUENCE ANNVPYNELL DLGYRSIGDY HSTQPVKEGE DERAGRWXXX XXTECGIHEA DATA SEQUENCE SRFAQF 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 0.000 176.260 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.034 0.000 1.302 2 K N 3.030 123.373 120.400 -0.094 0.000 2.416 2 K HA 0.638 4.961 4.320 0.005 0.000 0.283 2 K C -0.830 175.630 176.600 -0.233 0.000 1.037 2 K CA 0.545 56.721 56.287 -0.185 0.000 0.995 2 K CB 0.481 32.842 32.500 -0.232 0.000 0.938 2 K HN 0.685 nan 8.250 nan 0.000 0.475 3 T N 1.572 115.979 114.554 -0.245 0.000 2.887 3 T HA 0.486 4.839 4.350 0.005 0.000 0.288 3 T C -0.884 173.674 174.700 -0.237 0.000 1.021 3 T CA -0.760 61.234 62.100 -0.177 0.000 1.000 3 T CB 0.553 69.388 68.868 -0.056 0.000 1.034 3 T HN 0.362 nan 8.240 nan 0.000 0.467 4 Y N 0.402 120.726 120.300 0.040 0.000 2.335 4 Y HA 0.469 5.022 4.550 0.005 0.000 0.338 4 Y C 0.264 176.186 175.900 0.037 0.000 0.977 4 Y CA -0.913 57.236 58.100 0.082 0.000 1.114 4 Y CB 1.230 39.722 38.460 0.054 0.000 1.182 4 Y HN 0.743 nan 8.280 nan 0.000 0.463 5 H N 3.501 122.658 119.070 0.146 0.000 2.604 5 H HA 0.505 5.064 4.556 0.005 0.000 0.306 5 H C -0.535 174.841 175.328 0.079 0.000 1.075 5 H CA -0.252 55.850 56.048 0.091 0.000 1.357 5 H CB 0.568 30.360 29.762 0.050 0.000 1.426 5 H HN 0.531 nan 8.280 nan 0.000 0.470 6 L N 1.954 123.244 121.223 0.112 0.000 2.286 6 L HA 0.376 4.719 4.340 0.005 0.000 0.265 6 L C 0.365 177.246 176.870 0.019 0.000 1.012 6 L CA -1.398 53.472 54.840 0.049 0.000 0.818 6 L CB 1.180 43.251 42.059 0.020 0.000 1.337 6 L HN 0.613 nan 8.230 nan 0.000 0.438 7 N N 1.390 120.068 118.700 -0.037 0.000 2.344 7 N HA -0.051 4.692 4.740 0.005 0.000 0.236 7 N C 0.166 175.633 175.510 -0.072 0.000 1.279 7 N CA 0.379 53.385 53.050 -0.073 0.000 0.882 7 N CB -0.086 38.316 38.487 -0.142 0.000 1.110 7 N HN 0.588 nan 8.380 nan 0.000 0.436 8 N N 0.812 119.469 118.700 -0.072 0.000 2.725 8 N HA -0.201 4.542 4.740 0.005 0.000 0.249 8 N C -0.957 174.545 175.510 -0.013 0.000 1.103 8 N CA 0.914 53.914 53.050 -0.083 0.000 0.707 8 N CB -0.842 37.463 38.487 -0.303 0.000 1.043 8 N HN 0.623 nan 8.380 nan 0.000 0.553 9 D N -1.641 118.767 120.400 0.013 0.000 3.059 9 D HA -0.205 4.438 4.640 0.005 0.000 0.220 9 D C 0.380 176.694 176.300 0.023 0.000 1.169 9 D CA 0.961 54.980 54.000 0.032 0.000 0.902 9 D CB -1.377 39.445 40.800 0.037 0.000 1.116 9 D HN 0.604 nan 8.370 nan 0.000 0.417 10 I N 0.542 121.127 120.570 0.026 0.000 2.575 10 I HA 0.179 4.352 4.170 0.005 0.000 0.285 10 I C 0.948 177.069 176.117 0.006 0.000 1.085 10 I CA 0.060 61.386 61.300 0.044 0.000 1.403 10 I CB 0.690 38.742 38.000 0.086 0.000 1.409 10 I HN -0.121 nan 8.210 nan 0.000 0.557 11 I N 6.024 126.597 120.570 0.004 0.000 2.498 11 I HA 0.364 4.537 4.170 0.005 0.000 0.290 11 I C -0.909 175.244 176.117 0.060 0.000 1.032 11 I CA -0.632 60.633 61.300 -0.059 0.000 1.073 11 I CB 2.149 40.040 38.000 -0.181 0.000 1.251 11 I HN 0.129 nan 8.210 nan 0.000 0.426 12 V N 4.034 124.017 119.914 0.115 0.000 2.540 12 V HA 0.468 4.591 4.120 0.005 0.000 0.302 12 V C 0.244 176.443 176.094 0.175 0.000 1.035 12 V CA -0.650 61.751 62.300 0.169 0.000 0.873 12 V CB 1.940 33.910 31.823 0.245 0.000 0.992 12 V HN 0.841 nan 8.190 nan 0.000 0.428 13 T N 1.095 115.682 114.554 0.056 0.000 2.899 13 T HA 0.285 4.638 4.350 0.005 0.000 0.284 13 T C 0.828 175.573 174.700 0.075 0.000 1.004 13 T CA -0.196 61.927 62.100 0.038 0.000 1.043 13 T CB 1.586 70.434 68.868 -0.032 0.000 1.013 13 T HN 0.514 nan 8.240 nan 0.000 0.518 14 Q N 0.432 120.289 119.800 0.096 0.000 2.135 14 Q HA -0.143 4.200 4.340 0.005 0.000 0.204 14 Q C 2.094 178.094 176.000 -0.001 0.000 0.981 14 Q CA 2.047 57.927 55.803 0.128 0.000 0.856 14 Q CB -0.389 28.397 28.738 0.080 0.000 0.902 14 Q HN 0.880 nan 8.270 nan 0.000 0.425 15 E N -0.411 119.759 120.200 -0.050 0.000 2.077 15 E HA -0.243 4.110 4.350 0.005 0.000 0.193 15 E C 2.123 178.612 176.600 -0.186 0.000 0.989 15 E CA 1.311 57.659 56.400 -0.087 0.000 0.800 15 E CB -0.050 29.599 29.700 -0.085 0.000 0.746 15 E HN 0.538 nan 8.360 nan 0.000 0.452 16 Q N 0.244 119.853 119.800 -0.319 0.000 2.050 16 Q HA -0.173 4.170 4.340 0.005 0.000 0.202 16 Q C 2.334 177.729 176.000 -1.008 0.000 0.980 16 Q CA 0.902 56.260 55.803 -0.741 0.000 0.840 16 Q CB -0.132 28.118 28.738 -0.815 0.000 0.898 16 Q HN 0.168 nan 8.270 nan 0.000 0.424 17 L N 1.460 122.364 121.223 -0.531 0.000 1.994 17 L HA -0.212 4.131 4.340 0.005 0.000 0.208 17 L C 1.482 178.311 176.870 -0.068 0.000 1.071 17 L CA 2.020 56.737 54.840 -0.204 0.000 0.745 17 L CB -0.579 41.448 42.059 -0.053 0.000 0.892 17 L HN 0.118 nan 8.230 nan 0.000 0.431 18 D N -1.602 118.762 120.400 -0.060 0.000 2.123 18 D HA -0.252 4.391 4.640 0.005 0.000 0.196 18 D C 2.088 178.384 176.300 -0.007 0.000 0.992 18 D CA 1.738 55.731 54.000 -0.012 0.000 0.833 18 D CB -0.225 40.574 40.800 -0.002 0.000 0.954 18 D HN 0.614 nan 8.370 nan 0.000 0.455 19 H N -0.555 118.422 119.070 -0.155 0.000 2.353 19 H HA -0.129 4.430 4.556 0.005 0.000 0.300 19 H C 1.802 177.130 175.328 -0.000 0.000 1.090 19 H CA 1.683 57.663 56.048 -0.114 0.000 1.327 19 H CB -0.102 29.552 29.762 -0.179 0.000 1.383 19 H HN 0.108 nan 8.280 nan 0.000 0.508 20 W N 0.982 122.306 121.300 0.039 0.000 2.358 20 W HA -0.102 4.561 4.660 0.005 0.000 0.303 20 W C 2.005 178.402 176.519 -0.204 0.000 1.208 20 W CA 0.737 58.020 57.345 -0.103 0.000 1.274 20 W CB -1.044 28.460 29.460 0.074 0.000 1.138 20 W HN 0.338 nan 8.180 nan 0.000 0.515 21 N N 0.355 119.120 118.700 0.109 0.000 2.309 21 N HA -0.132 4.611 4.740 0.005 0.000 0.182 21 N C 1.503 176.986 175.510 -0.045 0.000 1.018 21 N CA 1.239 54.302 53.050 0.021 0.000 0.876 21 N CB -0.343 38.168 38.487 0.039 0.000 0.972 21 N HN 0.399 nan 8.380 nan 0.000 0.434 22 E N 0.300 120.453 120.200 -0.078 0.000 2.076 22 E HA -0.072 4.281 4.350 0.005 0.000 0.190 22 E C 1.702 178.209 176.600 -0.156 0.000 0.979 22 E CA 0.653 56.988 56.400 -0.107 0.000 0.807 22 E CB 0.129 29.762 29.700 -0.112 0.000 0.761 22 E HN 0.252 nan 8.360 nan 0.000 0.454 23 Q N 0.330 119.983 119.800 -0.245 0.000 2.137 23 Q HA -0.003 4.340 4.340 0.005 0.000 0.198 23 Q C 2.327 178.192 176.000 -0.225 0.000 0.960 23 Q CA 0.737 56.388 55.803 -0.254 0.000 0.847 23 Q CB -0.044 28.486 28.738 -0.347 0.000 0.915 23 Q HN 0.326 nan 8.270 nan 0.000 0.448 24 L N 1.127 122.196 121.223 -0.256 0.000 2.201 24 L HA -0.074 4.269 4.340 0.005 0.000 0.212 24 L C 2.276 179.058 176.870 -0.148 0.000 1.105 24 L CA 0.528 55.204 54.840 -0.273 0.000 0.775 24 L CB -0.578 41.281 42.059 -0.334 0.000 0.913 24 L HN 0.232 nan 8.230 nan 0.000 0.440 25 I N -2.840 117.668 120.570 -0.104 0.000 2.700 25 I HA -0.216 3.958 4.170 0.005 0.000 0.261 25 I C 1.935 178.022 176.117 -0.049 0.000 1.219 25 I CA 1.302 62.567 61.300 -0.058 0.000 1.463 25 I CB -0.405 37.572 38.000 -0.039 0.000 1.092 25 I HN 0.148 nan 8.210 nan 0.000 0.452 26 K N 1.243 121.602 120.400 -0.069 0.000 2.418 26 K HA 0.260 4.583 4.320 0.005 0.000 0.195 26 K C 0.611 177.186 176.600 -0.041 0.000 1.035 26 K CA 0.184 56.441 56.287 -0.050 0.000 1.003 26 K CB 0.089 32.554 32.500 -0.058 0.000 0.793 26 K HN 0.354 nan 8.250 nan 0.000 0.494 27 L N 1.531 122.719 121.223 -0.057 0.000 2.416 27 L HA 0.049 4.392 4.340 0.005 0.000 0.272 27 L C 1.212 178.080 176.870 -0.002 0.000 1.161 27 L CA 0.121 54.939 54.840 -0.037 0.000 0.845 27 L CB 0.689 42.711 42.059 -0.062 0.000 1.119 27 L HN 0.152 nan 8.230 nan 0.000 0.464 28 E N 0.622 120.833 120.200 0.019 0.000 2.318 28 E HA -0.010 4.343 4.350 0.005 0.000 0.193 28 E C 0.165 176.814 176.600 0.082 0.000 0.998 28 E CA 0.562 56.990 56.400 0.046 0.000 0.859 28 E CB 0.498 30.226 29.700 0.045 0.000 0.812 28 E HN 0.785 nan 8.360 nan 0.000 0.492 29 T N -3.016 111.576 114.554 0.063 0.000 2.903 29 T HA 0.269 4.622 4.350 0.005 0.000 0.299 29 T C -2.577 172.107 174.700 -0.027 0.000 1.093 29 T CA -2.121 60.026 62.100 0.080 0.000 1.002 29 T CB 2.131 71.053 68.868 0.089 0.000 1.127 29 T HN -0.352 nan 8.240 nan 0.000 0.488 30 P HA -0.062 nan 4.420 nan 0.000 0.217 30 P C 1.431 178.596 177.300 -0.224 0.000 1.150 30 P CA 1.037 63.952 63.100 -0.309 0.000 0.832 30 P CB 0.049 31.321 31.700 -0.713 0.000 0.787 31 Q N -0.141 119.554 119.800 -0.175 0.000 2.135 31 Q HA -0.199 4.145 4.340 0.005 0.000 0.204 31 Q C 2.053 178.030 176.000 -0.038 0.000 0.981 31 Q CA 1.563 57.302 55.803 -0.107 0.000 0.856 31 Q CB -0.708 28.008 28.738 -0.037 0.000 0.902 31 Q HN 0.419 nan 8.270 nan 0.000 0.425 32 E N -0.034 120.161 120.200 -0.009 0.000 2.072 32 E HA -0.132 4.221 4.350 0.005 0.000 0.191 32 E C 1.853 178.487 176.600 0.056 0.000 0.985 32 E CA 0.886 57.304 56.400 0.030 0.000 0.801 32 E CB -0.066 29.650 29.700 0.026 0.000 0.750 32 E HN 0.353 nan 8.360 nan 0.000 0.452 33 I N 0.895 121.479 120.570 0.024 0.000 2.179 33 I HA -0.283 3.890 4.170 0.005 0.000 0.242 33 I C 2.281 178.516 176.117 0.197 0.000 1.088 33 I CA 1.077 62.431 61.300 0.090 0.000 1.357 33 I CB -0.234 37.781 38.000 0.025 0.000 1.051 33 I HN 0.115 nan 8.210 nan 0.000 0.409 34 I N 0.807 121.408 120.570 0.051 0.000 2.179 34 I HA -0.307 3.866 4.170 0.005 0.000 0.242 34 I C 2.838 178.969 176.117 0.023 0.000 1.088 34 I CA 1.434 62.738 61.300 0.006 0.000 1.357 34 I CB -0.575 37.246 38.000 -0.299 0.000 1.051 34 I HN 0.193 nan 8.210 nan 0.000 0.409 35 A N 0.239 123.042 122.820 -0.029 0.000 1.908 35 A HA -0.287 4.036 4.320 0.005 0.000 0.218 35 A C 2.122 179.611 177.584 -0.159 0.000 1.181 35 A CA 1.835 53.782 52.037 -0.150 0.000 0.627 35 A CB -1.282 17.709 19.000 -0.015 0.000 0.818 35 A HN 0.696 nan 8.150 nan 0.000 0.445 36 W N 1.273 122.486 121.300 -0.146 0.000 2.355 36 W HA -0.168 4.495 4.660 0.005 0.000 0.309 36 W C 2.354 178.778 176.519 -0.158 0.000 1.206 36 W CA 2.052 59.311 57.345 -0.144 0.000 1.284 36 W CB -0.376 29.024 29.460 -0.099 0.000 1.145 36 W HN 0.280 nan 8.180 nan 0.000 0.502 37 S N 1.050 116.749 115.700 -0.002 0.000 2.359 37 S HA -0.253 4.220 4.470 0.005 0.000 0.224 37 S C 1.838 176.319 174.600 -0.198 0.000 1.035 37 S CA 1.810 59.936 58.200 -0.122 0.000 1.018 37 S CB -0.690 62.674 63.200 0.273 0.000 0.876 37 S HN 0.321 nan 8.310 nan 0.000 0.448 38 I N 1.198 121.685 120.570 -0.138 0.000 2.151 38 I HA -0.184 3.989 4.170 0.005 0.000 0.243 38 I C 2.160 178.144 176.117 -0.222 0.000 1.080 38 I CA 1.094 62.265 61.300 -0.216 0.000 1.339 38 I CB -0.430 37.285 38.000 -0.475 0.000 1.039 38 I HN 0.156 nan 8.210 nan 0.000 0.409 39 V N 0.102 119.770 119.914 -0.410 0.000 2.515 39 V HA -0.228 3.895 4.120 0.005 0.000 0.250 39 V C 2.317 178.146 176.094 -0.440 0.000 1.058 39 V CA 2.282 64.375 62.300 -0.346 0.000 1.064 39 V CB -0.747 30.880 31.823 -0.326 0.000 0.675 39 V HN 0.479 nan 8.190 nan 0.000 0.461 40 T N -0.958 113.128 114.554 -0.780 0.000 2.976 40 T HA 0.155 4.509 4.350 0.005 0.000 0.257 40 T C 0.325 174.405 174.700 -1.033 0.000 1.051 40 T CA 0.649 62.063 62.100 -1.144 0.000 1.141 40 T CB -0.132 67.463 68.868 -2.120 0.000 0.881 40 T HN 0.295 nan 8.240 nan 0.000 0.461 41 F N 2.901 122.613 119.950 -0.397 0.000 2.402 41 F HA 0.410 4.940 4.527 0.005 0.000 0.355 41 F C -2.218 173.511 175.800 -0.119 0.000 1.123 41 F CA -2.774 55.075 58.000 -0.251 0.000 1.021 41 F CB 1.293 40.118 39.000 -0.292 0.000 1.160 41 F HN -0.120 nan 8.300 nan 0.000 0.451 42 P HA 0.047 nan 4.420 nan 0.000 0.274 42 P C -0.417 176.955 177.300 0.119 0.000 1.246 42 P CA 0.046 63.135 63.100 -0.019 0.000 0.795 42 P CB 0.446 32.115 31.700 -0.053 0.000 1.006 43 H N -2.505 116.636 119.070 0.119 0.000 2.770 43 H HA -0.170 4.389 4.556 0.005 0.000 0.309 43 H C -0.169 175.343 175.328 0.306 0.000 1.206 43 H CA 0.139 56.330 56.048 0.239 0.000 1.147 43 H CB -1.820 28.040 29.762 0.163 0.000 1.422 43 H HN 0.267 nan 8.280 nan 0.000 0.420 44 L N 0.732 122.140 121.223 0.309 0.000 2.272 44 L HA 0.563 4.906 4.340 0.005 0.000 0.289 44 L C -0.648 176.379 176.870 0.261 0.000 1.032 44 L CA -0.203 54.761 54.840 0.207 0.000 0.810 44 L CB 0.422 42.537 42.059 0.093 0.000 1.205 44 L HN 0.028 nan 8.230 nan 0.000 0.422 45 F N 2.429 122.382 119.950 0.005 0.000 2.598 45 F HA 0.562 5.092 4.527 0.005 0.000 0.327 45 F C 0.056 175.930 175.800 0.124 0.000 1.057 45 F CA -0.532 57.530 58.000 0.104 0.000 0.957 45 F CB 1.657 40.713 39.000 0.094 0.000 1.278 45 F HN 0.457 nan 8.300 nan 0.000 0.484 46 Q N 0.740 120.775 119.800 0.391 0.000 2.274 46 Q HA 0.535 4.878 4.340 0.005 0.000 0.260 46 Q C -1.077 175.085 176.000 0.271 0.000 0.974 46 Q CA -0.707 55.309 55.803 0.356 0.000 0.876 46 Q CB 1.772 30.699 28.738 0.315 0.000 1.297 46 Q HN 0.804 nan 8.270 nan 0.000 0.446 47 T N 0.126 114.808 114.554 0.214 0.000 2.824 47 T HA 0.629 4.982 4.350 0.005 0.000 0.280 47 T C -0.314 174.436 174.700 0.083 0.000 0.995 47 T CA -0.605 61.590 62.100 0.158 0.000 1.009 47 T CB 1.825 70.800 68.868 0.179 0.000 0.955 47 T HN 0.487 nan 8.240 nan 0.000 0.452 48 T N 0.358 114.911 114.554 -0.003 0.000 2.889 48 T HA 0.624 4.977 4.350 0.005 0.000 0.315 48 T C 0.065 174.701 174.700 -0.106 0.000 1.291 48 T CA -0.107 61.914 62.100 -0.130 0.000 1.028 48 T CB 1.317 69.969 68.868 -0.361 0.000 1.235 48 T HN 0.934 nan 8.240 nan 0.000 0.491 49 A N 2.319 125.130 122.820 -0.014 0.000 2.465 49 A HA 0.574 4.897 4.320 0.005 0.000 0.255 49 A C 0.460 178.144 177.584 0.167 0.000 1.274 49 A CA -0.251 51.917 52.037 0.217 0.000 0.920 49 A CB -0.851 18.334 19.000 0.307 0.000 1.033 49 A HN 1.097 nan 8.150 nan 0.000 0.516 50 F N -2.175 117.838 119.950 0.105 0.000 3.018 50 F HA -0.217 4.313 4.527 0.005 0.000 0.287 50 F C 1.258 177.111 175.800 0.089 0.000 0.813 50 F CA 0.110 58.135 58.000 0.042 0.000 1.209 50 F CB -1.829 37.130 39.000 -0.069 0.000 1.321 50 F HN 0.376 nan 8.300 nan 0.000 0.477 51 G N 0.107 109.021 108.800 0.190 0.000 2.594 51 G HA2 0.285 4.248 3.960 0.005 0.000 0.243 51 G HA3 0.285 4.248 3.960 0.005 0.000 0.243 51 G C 0.840 175.850 174.900 0.184 0.000 1.229 51 G CA -0.354 44.857 45.100 0.185 0.000 0.843 51 G HN 0.170 nan 8.290 nan 0.000 0.578 52 L N 0.979 122.329 121.223 0.213 0.000 2.079 52 L HA -0.086 4.257 4.340 0.005 0.000 0.210 52 L C 3.166 180.120 176.870 0.139 0.000 1.081 52 L CA 2.341 57.295 54.840 0.189 0.000 0.752 52 L CB -0.681 41.508 42.059 0.217 0.000 0.896 52 L HN 0.668 nan 8.230 nan 0.000 0.433 53 T N -1.301 113.343 114.554 0.150 0.000 2.708 53 T HA -0.133 4.220 4.350 0.005 0.000 0.266 53 T C 1.698 176.398 174.700 0.001 0.000 1.037 53 T CA 1.305 63.455 62.100 0.084 0.000 1.146 53 T CB -0.788 68.142 68.868 0.103 0.000 0.865 53 T HN 0.538 nan 8.240 nan 0.000 0.435 54 G N 0.981 109.795 108.800 0.023 0.000 2.443 54 G HA2 -0.049 3.914 3.960 0.005 0.000 0.219 54 G HA3 -0.049 3.914 3.960 0.005 0.000 0.219 54 G C 1.496 176.376 174.900 -0.034 0.000 1.131 54 G CA 0.229 45.315 45.100 -0.023 0.000 0.775 54 G HN 0.428 nan 8.290 nan 0.000 0.547 55 L N 0.270 121.515 121.223 0.037 0.000 2.083 55 L HA -0.079 4.264 4.340 0.005 0.000 0.209 55 L C 2.947 179.808 176.870 -0.014 0.000 1.083 55 L CA 0.355 55.231 54.840 0.060 0.000 0.752 55 L CB -0.463 41.695 42.059 0.165 0.000 0.899 55 L HN 0.077 nan 8.230 nan 0.000 0.433 56 V N -0.308 119.581 119.914 -0.042 0.000 2.287 56 V HA -0.311 3.812 4.120 0.005 0.000 0.248 56 V C 2.580 178.461 176.094 -0.355 0.000 1.053 56 V CA 2.478 64.659 62.300 -0.200 0.000 1.027 56 V CB -0.831 30.809 31.823 -0.305 0.000 0.646 56 V HN 0.498 nan 8.190 nan 0.000 0.447 57 T N 0.342 114.699 114.554 -0.329 0.000 2.684 57 T HA -0.187 4.167 4.350 0.005 0.000 0.267 57 T C 1.816 176.317 174.700 -0.332 0.000 1.036 57 T CA 1.961 63.831 62.100 -0.382 0.000 1.148 57 T CB -0.362 68.295 68.868 -0.353 0.000 0.863 57 T HN 0.350 nan 8.240 nan 0.000 0.436 58 I N 1.209 121.623 120.570 -0.259 0.000 2.151 58 I HA -0.236 3.937 4.170 0.005 0.000 0.243 58 I C 2.488 178.324 176.117 -0.468 0.000 1.080 58 I CA 1.767 62.876 61.300 -0.318 0.000 1.339 58 I CB -0.390 37.424 38.000 -0.310 0.000 1.039 58 I HN 0.262 nan 8.210 nan 0.000 0.409 59 D N 0.420 120.590 120.400 -0.383 0.000 2.117 59 D HA -0.174 4.469 4.640 0.005 0.000 0.198 59 D C 2.372 178.656 176.300 -0.027 0.000 0.982 59 D CA 1.187 55.087 54.000 -0.166 0.000 0.828 59 D CB 0.081 40.989 40.800 0.180 0.000 0.967 59 D HN 0.179 nan 8.370 nan 0.000 0.464 60 M N -0.302 119.231 119.600 -0.112 0.000 2.117 60 M HA -0.113 4.370 4.480 0.005 0.000 0.262 60 M C 2.182 178.395 176.300 -0.145 0.000 1.065 60 M CA 1.036 56.260 55.300 -0.126 0.000 1.114 60 M CB -0.214 32.200 32.600 -0.310 0.000 1.361 60 M HN 0.154 nan 8.290 nan 0.000 0.408 61 L N -0.912 120.176 121.223 -0.226 0.000 2.083 61 L HA -0.199 4.144 4.340 0.005 0.000 0.209 61 L C 2.765 179.557 176.870 -0.129 0.000 1.083 61 L CA 1.076 55.792 54.840 -0.208 0.000 0.752 61 L CB -0.590 41.322 42.059 -0.246 0.000 0.899 61 L HN 0.328 nan 8.230 nan 0.000 0.433 62 S N -0.045 115.584 115.700 -0.119 0.000 2.368 62 S HA -0.215 4.258 4.470 0.005 0.000 0.225 62 S C 2.008 176.615 174.600 0.011 0.000 1.030 62 S CA 1.477 59.659 58.200 -0.030 0.000 0.999 62 S CB -0.004 63.259 63.200 0.105 0.000 0.844 62 S HN 0.333 nan 8.310 nan 0.000 0.459 63 K N 0.327 120.741 120.400 0.024 0.000 2.097 63 K HA 0.077 4.401 4.320 0.005 0.000 0.205 63 K C 1.977 178.588 176.600 0.019 0.000 1.050 63 K CA 1.190 57.497 56.287 0.033 0.000 0.938 63 K CB -0.244 32.291 32.500 0.059 0.000 0.718 63 K HN 0.365 nan 8.250 nan 0.000 0.442 64 L N 1.019 122.252 121.223 0.016 0.000 2.395 64 L HA -0.086 4.257 4.340 0.005 0.000 0.218 64 L C 2.311 179.225 176.870 0.073 0.000 1.130 64 L CA 0.672 55.554 54.840 0.070 0.000 0.826 64 L CB -0.287 41.822 42.059 0.083 0.000 0.941 64 L HN 0.231 nan 8.230 nan 0.000 0.451 65 S N -0.490 115.216 115.700 0.011 0.000 2.453 65 S HA -0.135 4.338 4.470 0.005 0.000 0.231 65 S C 2.040 176.646 174.600 0.010 0.000 1.005 65 S CA 0.979 59.184 58.200 0.008 0.000 0.949 65 S CB -0.290 62.898 63.200 -0.019 0.000 0.774 65 S HN 0.485 nan 8.310 nan 0.000 0.510 66 E N 2.196 122.386 120.200 -0.016 0.000 2.077 66 E HA -0.096 4.257 4.350 0.005 0.000 0.193 66 E C 1.896 178.447 176.600 -0.081 0.000 0.989 66 E CA 1.595 57.974 56.400 -0.035 0.000 0.800 66 E CB -0.792 28.886 29.700 -0.036 0.000 0.746 66 E HN 0.800 nan 8.360 nan 0.000 0.452 67 K N -2.011 118.290 120.400 -0.165 0.000 2.044 67 K HA 0.008 4.331 4.320 0.005 0.000 0.204 67 K C 1.316 177.668 176.600 -0.413 0.000 1.049 67 K CA 1.148 57.215 56.287 -0.366 0.000 0.945 67 K CB -0.107 32.027 32.500 -0.611 0.000 0.724 67 K HN 0.470 nan 8.250 nan 0.000 0.440 68 Y N -1.508 118.794 120.300 0.004 0.000 2.854 68 Y HA 0.172 4.725 4.550 0.005 0.000 0.174 68 Y C 0.305 176.281 175.900 0.127 0.000 0.895 68 Y CA -0.276 57.849 58.100 0.042 0.000 1.392 68 Y CB -0.311 38.110 38.460 -0.064 0.000 1.071 68 Y HN 0.009 nan 8.280 nan 0.000 0.446 69 Y N -1.452 118.962 120.300 0.190 0.000 2.655 69 Y HA 0.636 5.189 4.550 0.005 0.000 0.336 69 Y C -1.223 174.716 175.900 0.066 0.000 1.154 69 Y CA -2.443 55.706 58.100 0.082 0.000 1.055 69 Y CB 1.094 39.583 38.460 0.049 0.000 1.295 69 Y HN 0.227 nan 8.280 nan 0.000 0.465 70 M N 3.833 123.509 119.600 0.127 0.000 2.069 70 M HA 0.541 5.024 4.480 0.005 0.000 0.349 70 M C -2.811 173.581 176.300 0.153 0.000 1.194 70 M CA -2.401 52.918 55.300 0.032 0.000 1.081 70 M CB 0.735 33.340 32.600 0.009 0.000 1.500 70 M HN 0.411 nan 8.290 nan 0.000 0.438 71 P HA 0.045 nan 4.420 nan 0.000 0.268 71 P C -0.960 176.414 177.300 0.123 0.000 1.204 71 P CA 0.081 63.270 63.100 0.148 0.000 0.768 71 P CB 0.334 32.141 31.700 0.178 0.000 0.842 72 E N 1.281 121.427 120.200 -0.090 0.000 2.408 72 E HA 0.162 4.515 4.350 0.005 0.000 0.259 72 E C -0.356 176.312 176.600 0.113 0.000 1.110 72 E CA -0.393 55.992 56.400 -0.026 0.000 0.929 72 E CB 0.335 29.910 29.700 -0.207 0.000 0.971 72 E HN 0.253 nan 8.360 nan 0.000 0.438 73 L N 2.759 124.077 121.223 0.158 0.000 2.307 73 L HA 0.359 4.702 4.340 0.005 0.000 0.284 73 L C -1.404 175.644 176.870 0.295 0.000 1.023 73 L CA -0.694 54.226 54.840 0.133 0.000 0.810 73 L CB 1.391 43.319 42.059 -0.218 0.000 1.231 73 L HN 0.388 nan 8.230 nan 0.000 0.423 74 L N 5.569 126.978 121.223 0.309 0.000 2.313 74 L HA 0.612 4.955 4.340 0.005 0.000 0.283 74 L C -1.604 175.402 176.870 0.228 0.000 1.013 74 L CA -0.158 54.857 54.840 0.291 0.000 0.816 74 L CB 1.295 43.474 42.059 0.199 0.000 1.236 74 L HN 0.561 nan 8.230 nan 0.000 0.419 75 F N 6.544 126.544 119.950 0.082 0.000 2.518 75 F HA 0.626 5.156 4.527 0.005 0.000 0.323 75 F C -1.050 174.813 175.800 0.104 0.000 1.129 75 F CA -1.028 56.998 58.000 0.042 0.000 0.920 75 F CB 1.182 40.241 39.000 0.099 0.000 1.160 75 F HN 0.255 nan 8.300 nan 0.000 0.440 76 I N 5.134 125.389 120.570 -0.525 0.000 2.312 76 I HA 0.146 4.319 4.170 0.005 0.000 0.291 76 I C -0.148 175.496 176.117 -0.788 0.000 1.031 76 I CA -0.351 60.667 61.300 -0.470 0.000 1.293 76 I CB 0.590 38.435 38.000 -0.258 0.000 1.403 76 I HN 0.502 nan 8.210 nan 0.000 0.484 77 D N 5.217 125.314 120.400 -0.505 0.000 2.393 77 D HA 0.061 4.704 4.640 0.005 0.000 0.232 77 D C 1.407 177.671 176.300 -0.060 0.000 1.192 77 D CA -0.124 53.768 54.000 -0.180 0.000 0.882 77 D CB 0.957 41.775 40.800 0.031 0.000 1.038 77 D HN 0.650 nan 8.370 nan 0.000 0.499 78 T N 1.266 115.743 114.554 -0.128 0.000 3.098 78 T HA -0.067 4.287 4.350 0.005 0.000 0.266 78 T C 1.728 176.381 174.700 -0.078 0.000 1.145 78 T CA 0.287 62.267 62.100 -0.201 0.000 1.092 78 T CB -0.351 68.302 68.868 -0.358 0.000 0.908 78 T HN 0.608 nan 8.240 nan 0.000 0.526 79 L N -1.403 119.780 121.223 -0.067 0.000 4.937 79 L HA -0.210 4.133 4.340 0.005 0.000 0.422 79 L C 0.225 176.863 176.870 -0.386 0.000 1.059 79 L CA 1.240 55.981 54.840 -0.164 0.000 1.111 79 L CB -2.361 39.582 42.059 -0.194 0.000 2.033 79 L HN 0.542 nan 8.230 nan 0.000 0.708 80 H N -2.721 116.250 119.070 -0.164 0.000 2.750 80 H HA 0.324 4.883 4.556 0.005 0.000 0.252 80 H C 0.631 175.828 175.328 -0.219 0.000 1.176 80 H CA -0.496 55.462 56.048 -0.151 0.000 0.987 80 H CB 0.271 29.848 29.762 -0.309 0.000 1.810 80 H HN 0.223 nan 8.280 nan 0.000 0.630 81 H N -0.118 118.985 119.070 0.056 0.000 2.671 81 H HA 0.031 4.590 4.556 0.005 0.000 0.372 81 H C 0.078 175.431 175.328 0.042 0.000 1.227 81 H CA 0.199 56.301 56.048 0.090 0.000 1.426 81 H CB 0.528 30.417 29.762 0.211 0.000 1.480 81 H HN 0.133 nan 8.280 nan 0.000 0.611 82 F N 1.701 121.766 119.950 0.192 0.000 2.529 82 F HA 0.048 4.578 4.527 0.005 0.000 0.365 82 F C -1.037 174.787 175.800 0.041 0.000 1.102 82 F CA -1.575 56.464 58.000 0.064 0.000 1.271 82 F CB 0.180 39.164 39.000 -0.026 0.000 1.120 82 F HN 0.432 nan 8.300 nan 0.000 0.579 83 P HA -0.231 nan 4.420 nan 0.000 0.217 83 P C 1.159 178.481 177.300 0.037 0.000 1.148 83 P CA 1.574 64.713 63.100 0.065 0.000 0.834 83 P CB 0.124 31.835 31.700 0.019 0.000 0.783 84 Q N -1.390 118.440 119.800 0.050 0.000 2.124 84 Q HA -0.111 4.232 4.340 0.005 0.000 0.202 84 Q C 2.121 178.086 176.000 -0.058 0.000 0.977 84 Q CA 1.976 57.760 55.803 -0.032 0.000 0.850 84 Q CB -1.477 27.212 28.738 -0.081 0.000 0.901 84 Q HN 0.245 nan 8.270 nan 0.000 0.429 85 T N 0.802 115.363 114.554 0.011 0.000 2.720 85 T HA -0.116 4.237 4.350 0.005 0.000 0.268 85 T C 1.676 176.255 174.700 -0.202 0.000 1.037 85 T CA 1.084 63.168 62.100 -0.027 0.000 1.144 85 T CB -0.215 68.730 68.868 0.129 0.000 0.864 85 T HN 0.186 nan 8.240 nan 0.000 0.444 86 L N 1.207 122.355 121.223 -0.125 0.000 2.109 86 L HA -0.055 4.288 4.340 0.005 0.000 0.207 86 L C 3.110 179.843 176.870 -0.228 0.000 1.086 86 L CA 1.520 56.253 54.840 -0.180 0.000 0.760 86 L CB -1.255 40.784 42.059 -0.034 0.000 0.910 86 L HN 0.441 nan 8.230 nan 0.000 0.437 87 T N -1.498 112.952 114.554 -0.172 0.000 2.821 87 T HA -0.177 4.176 4.350 0.005 0.000 0.267 87 T C 1.858 176.415 174.700 -0.238 0.000 1.046 87 T CA 0.912 62.910 62.100 -0.170 0.000 1.139 87 T CB -0.459 68.338 68.868 -0.118 0.000 0.871 87 T HN 0.158 nan 8.240 nan 0.000 0.454 88 L N 1.478 122.528 121.223 -0.287 0.000 2.046 88 L HA 0.058 4.401 4.340 0.005 0.000 0.208 88 L C 2.550 179.062 176.870 -0.597 0.000 1.077 88 L CA 1.903 56.533 54.840 -0.350 0.000 0.747 88 L CB -0.878 41.008 42.059 -0.288 0.000 0.896 88 L HN 0.199 nan 8.230 nan 0.000 0.432 89 K N -0.299 119.531 120.400 -0.949 0.000 2.059 89 K HA -0.255 4.069 4.320 0.005 0.000 0.212 89 K C 1.858 178.152 176.600 -0.511 0.000 1.050 89 K CA 2.042 57.619 56.287 -1.183 0.000 0.927 89 K CB -0.258 31.607 32.500 -1.058 0.000 0.714 89 K HN 0.503 nan 8.250 nan 0.000 0.447 90 N N 1.162 119.664 118.700 -0.329 0.000 2.120 90 N HA -0.162 4.581 4.740 0.005 0.000 0.188 90 N C 1.737 177.167 175.510 -0.132 0.000 1.024 90 N CA 1.100 54.044 53.050 -0.177 0.000 0.852 90 N CB -0.366 38.041 38.487 -0.134 0.000 1.003 90 N HN 0.359 nan 8.380 nan 0.000 0.424 91 E N 0.358 120.465 120.200 -0.156 0.000 2.085 91 E HA -0.135 4.218 4.350 0.005 0.000 0.194 91 E C 1.788 178.361 176.600 -0.044 0.000 0.994 91 E CA 0.716 57.052 56.400 -0.108 0.000 0.801 91 E CB 0.038 29.663 29.700 -0.124 0.000 0.743 91 E HN 0.225 nan 8.360 nan 0.000 0.453 92 I N 0.912 121.462 120.570 -0.034 0.000 2.252 92 I HA -0.207 3.966 4.170 0.005 0.000 0.245 92 I C 2.445 178.752 176.117 0.317 0.000 1.102 92 I CA 1.158 62.581 61.300 0.205 0.000 1.385 92 I CB -1.064 37.052 38.000 0.194 0.000 1.064 92 I HN 0.197 nan 8.210 nan 0.000 0.414 93 E N 1.440 121.733 120.200 0.154 0.000 2.051 93 E HA -0.237 4.116 4.350 0.005 0.000 0.192 93 E C 2.176 178.871 176.600 0.158 0.000 0.991 93 E CA 1.428 57.946 56.400 0.195 0.000 0.799 93 E CB 0.116 29.840 29.700 0.040 0.000 0.748 93 E HN 0.369 nan 8.360 nan 0.000 0.449 94 K N 0.397 120.826 120.400 0.050 0.000 2.032 94 K HA -0.198 4.125 4.320 0.005 0.000 0.209 94 K C 2.344 178.923 176.600 -0.035 0.000 1.048 94 K CA 1.550 57.838 56.287 0.000 0.000 0.927 94 K CB -0.153 32.324 32.500 -0.038 0.000 0.712 94 K HN 0.029 nan 8.250 nan 0.000 0.441 95 K N -0.125 120.224 120.400 -0.085 0.000 2.031 95 K HA -0.119 4.205 4.320 0.005 0.000 0.205 95 K C 1.568 177.959 176.600 -0.348 0.000 1.049 95 K CA 1.405 57.516 56.287 -0.294 0.000 0.939 95 K CB 0.095 32.285 32.500 -0.516 0.000 0.717 95 K HN 0.149 nan 8.250 nan 0.000 0.438 96 Y N -2.242 118.045 120.300 -0.022 0.000 2.498 96 Y HA 0.093 4.646 4.550 0.005 0.000 0.259 96 Y C 1.128 176.788 175.900 -0.401 0.000 1.086 96 Y CA -0.036 57.933 58.100 -0.218 0.000 1.287 96 Y CB 0.561 38.836 38.460 -0.309 0.000 1.146 96 Y HN 0.024 nan 8.280 nan 0.000 0.523 97 Y N -1.427 118.961 120.300 0.148 0.000 2.609 97 Y HA -0.012 4.541 4.550 0.005 0.000 0.281 97 Y C 2.450 178.377 175.900 0.046 0.000 1.132 97 Y CA 0.178 58.334 58.100 0.094 0.000 1.264 97 Y CB -0.299 38.214 38.460 0.087 0.000 1.325 97 Y HN -0.128 nan 8.280 nan 0.000 0.514 98 Q N 1.298 121.195 119.800 0.161 0.000 2.077 98 Q HA -0.171 4.173 4.340 0.005 0.000 0.206 98 Q C -0.894 175.132 176.000 0.042 0.000 0.989 98 Q CA 2.054 57.904 55.803 0.079 0.000 0.853 98 Q CB -1.402 27.363 28.738 0.045 0.000 0.907 98 Q HN 0.298 nan 8.270 nan 0.000 0.418 99 P HA -0.124 nan 4.420 nan 0.000 0.219 99 P C 0.167 177.472 177.300 0.007 0.000 1.146 99 P CA 1.569 64.667 63.100 -0.003 0.000 0.808 99 P CB -0.116 31.565 31.700 -0.031 0.000 0.779 100 K N -0.984 119.428 120.400 0.021 0.000 2.446 100 K HA 0.165 4.488 4.320 0.005 0.000 0.203 100 K C -0.166 176.467 176.600 0.055 0.000 1.027 100 K CA -0.117 56.189 56.287 0.031 0.000 1.166 100 K CB -0.565 31.945 32.500 0.018 0.000 0.869 100 K HN 0.060 nan 8.250 nan 0.000 0.504 101 N N 2.013 120.745 118.700 0.052 0.000 2.735 101 N HA -0.218 4.525 4.740 0.005 0.000 0.248 101 N C -1.012 174.540 175.510 0.071 0.000 1.083 101 N CA 0.700 53.781 53.050 0.053 0.000 0.703 101 N CB -0.904 37.607 38.487 0.040 0.000 1.005 101 N HN 0.386 nan 8.380 nan 0.000 0.550 102 Q N -0.393 119.470 119.800 0.105 0.000 2.399 102 Q HA 0.637 4.980 4.340 0.005 0.000 0.276 102 Q C -0.172 175.882 176.000 0.089 0.000 1.098 102 Q CA -0.764 55.110 55.803 0.118 0.000 0.827 102 Q CB 1.995 30.872 28.738 0.232 0.000 1.386 102 Q HN 0.326 nan 8.270 nan 0.000 0.443 103 T N -2.090 112.454 114.554 -0.017 0.000 2.887 103 T HA 0.614 4.967 4.350 0.005 0.000 0.288 103 T C 0.078 174.631 174.700 -0.245 0.000 1.021 103 T CA -0.777 61.276 62.100 -0.079 0.000 1.000 103 T CB 0.711 69.537 68.868 -0.069 0.000 1.034 103 T HN 0.420 nan 8.240 nan 0.000 0.467 104 I N 3.318 123.751 120.570 -0.227 0.000 2.618 104 I HA 0.085 4.258 4.170 0.005 0.000 0.284 104 I C 0.826 176.881 176.117 -0.103 0.000 1.146 104 I CA -0.432 60.728 61.300 -0.234 0.000 1.425 104 I CB 0.245 38.166 38.000 -0.131 0.000 1.383 104 I HN 0.527 nan 8.210 nan 0.000 0.562 105 H N 5.990 125.144 119.070 0.140 0.000 2.767 105 H HA 0.254 4.813 4.556 0.005 0.000 0.316 105 H C -0.465 175.033 175.328 0.284 0.000 1.059 105 H CA -0.265 55.925 56.048 0.236 0.000 1.461 105 H CB 1.166 31.119 29.762 0.318 0.000 1.475 105 H HN 0.241 nan 8.280 nan 0.000 0.531 106 V N 5.770 125.895 119.914 0.351 0.000 2.409 106 V HA 0.145 4.268 4.120 0.005 0.000 0.291 106 V C -0.724 175.485 176.094 0.192 0.000 1.020 106 V CA -0.669 61.812 62.300 0.300 0.000 0.848 106 V CB 0.883 32.861 31.823 0.259 0.000 0.990 106 V HN 0.582 nan 8.190 nan 0.000 0.430 107 Y N 3.731 124.030 120.300 -0.001 0.000 2.393 107 Y HA 0.611 5.164 4.550 0.005 0.000 0.341 107 Y C 0.357 176.203 175.900 -0.090 0.000 0.988 107 Y CA -0.696 57.370 58.100 -0.056 0.000 1.078 107 Y CB 2.007 40.400 38.460 -0.112 0.000 1.203 107 Y HN 0.501 nan 8.280 nan 0.000 0.453 108 K N 3.909 124.306 120.400 -0.006 0.000 2.340 108 K HA 0.509 4.832 4.320 0.005 0.000 0.244 108 K C -2.805 173.803 176.600 0.014 0.000 0.973 108 K CA -2.234 54.050 56.287 -0.006 0.000 0.828 108 K CB 1.537 34.032 32.500 -0.008 0.000 1.226 108 K HN 0.284 nan 8.250 nan 0.000 0.437 109 P HA -0.101 nan 4.420 nan 0.000 0.262 109 P C -0.897 176.449 177.300 0.077 0.000 1.182 109 P CA 0.186 63.340 63.100 0.090 0.000 0.761 109 P CB 0.293 32.171 31.700 0.296 0.000 0.795 110 D N 2.659 123.084 120.400 0.042 0.000 2.531 110 D HA 0.170 4.813 4.640 0.005 0.000 0.239 110 D C 1.523 177.847 176.300 0.039 0.000 1.144 110 D CA 2.167 56.186 54.000 0.031 0.000 0.869 110 D CB -0.240 40.575 40.800 0.025 0.000 1.160 110 D HN 0.634 nan 8.370 nan 0.000 0.484 111 G N 2.501 111.309 108.800 0.013 0.000 2.189 111 G HA2 -0.279 3.684 3.960 0.005 0.000 0.267 111 G HA3 -0.279 3.684 3.960 0.005 0.000 0.267 111 G C 0.268 175.169 174.900 0.002 0.000 0.975 111 G CA 0.350 45.448 45.100 -0.003 0.000 0.644 111 G HN 0.672 nan 8.290 nan 0.000 0.537 112 C N -0.207 119.117 119.300 0.040 0.000 2.417 112 C HA 0.679 5.142 4.460 0.005 0.000 0.324 112 C C 1.109 176.132 174.990 0.055 0.000 1.240 112 C CA -0.486 58.574 59.018 0.069 0.000 1.632 112 C CB 1.644 29.494 27.740 0.183 0.000 2.241 112 C HN 0.509 nan 8.230 nan 0.000 0.499 113 E N 0.609 120.832 120.200 0.038 0.000 2.562 113 E HA 0.109 4.462 4.350 0.005 0.000 0.214 113 E C 0.393 177.006 176.600 0.022 0.000 0.979 113 E CA 0.194 56.608 56.400 0.023 0.000 1.002 113 E CB 0.675 30.379 29.700 0.007 0.000 1.048 113 E HN 0.807 nan 8.360 nan 0.000 0.488 114 S N -1.121 114.599 115.700 0.033 0.000 2.625 114 S HA 0.209 4.682 4.470 0.005 0.000 0.271 114 S C 0.550 175.159 174.600 0.015 0.000 1.161 114 S CA -0.853 57.350 58.200 0.006 0.000 0.820 114 S CB 1.963 65.164 63.200 0.001 0.000 1.137 114 S HN 0.056 nan 8.310 nan 0.000 0.470 115 E N 0.706 120.861 120.200 -0.075 0.000 2.085 115 E HA -0.140 4.213 4.350 0.005 0.000 0.194 115 E C 2.026 178.691 176.600 0.107 0.000 0.994 115 E CA 1.524 57.859 56.400 -0.108 0.000 0.801 115 E CB -0.505 29.083 29.700 -0.187 0.000 0.743 115 E HN 0.763 nan 8.360 nan 0.000 0.453 116 A N 1.174 124.033 122.820 0.064 0.000 1.902 116 A HA -0.211 4.112 4.320 0.005 0.000 0.217 116 A C 1.811 179.443 177.584 0.080 0.000 1.181 116 A CA 1.773 53.852 52.037 0.070 0.000 0.623 116 A CB -0.521 18.496 19.000 0.028 0.000 0.818 116 A HN 0.279 nan 8.150 nan 0.000 0.443 117 D N -0.984 119.460 120.400 0.074 0.000 2.116 117 D HA -0.167 4.476 4.640 0.005 0.000 0.193 117 D C 1.594 177.942 176.300 0.080 0.000 0.998 117 D CA 1.315 55.346 54.000 0.052 0.000 0.836 117 D CB -0.463 40.367 40.800 0.049 0.000 0.951 117 D HN 0.464 nan 8.370 nan 0.000 0.449 118 F N 1.316 121.303 119.950 0.061 0.000 2.102 118 F HA -0.157 4.374 4.527 0.006 0.000 0.298 118 F C 2.254 178.161 175.800 0.179 0.000 1.105 118 F CA 1.625 59.736 58.000 0.185 0.000 1.239 118 F CB -0.179 39.022 39.000 0.334 0.000 0.991 118 F HN -0.058 nan 8.300 nan 0.000 0.474 119 A N -1.411 121.646 122.820 0.396 0.000 1.969 119 A HA -0.140 4.183 4.320 0.005 0.000 0.218 119 A C 2.292 179.905 177.584 0.048 0.000 1.169 119 A CA 1.586 53.767 52.037 0.240 0.000 0.635 119 A CB -1.226 17.879 19.000 0.176 0.000 0.810 119 A HN 0.425 nan 8.150 nan 0.000 0.445 120 S N -0.480 115.217 115.700 -0.004 0.000 2.368 120 S HA -0.171 4.303 4.470 0.005 0.000 0.225 120 S C 2.066 176.553 174.600 -0.189 0.000 1.030 120 S CA 1.761 59.915 58.200 -0.076 0.000 0.999 120 S CB -0.272 62.889 63.200 -0.066 0.000 0.844 120 S HN 0.588 nan 8.310 nan 0.000 0.459 121 K N -1.060 119.122 120.400 -0.364 0.000 2.103 121 K HA -0.006 4.317 4.320 0.005 0.000 0.204 121 K C 0.858 176.970 176.600 -0.813 0.000 1.052 121 K CA 1.300 57.136 56.287 -0.751 0.000 0.945 121 K CB -0.060 31.670 32.500 -1.284 0.000 0.722 121 K HN 0.587 nan 8.250 nan 0.000 0.443 122 Y N -0.877 119.316 120.300 -0.178 0.000 2.563 122 Y HA 0.241 4.794 4.550 0.005 0.000 0.250 122 Y C 0.467 176.334 175.900 -0.055 0.000 1.126 122 Y CA -0.280 57.723 58.100 -0.162 0.000 1.231 122 Y CB 1.780 40.048 38.460 -0.321 0.000 1.288 122 Y HN 0.086 nan 8.280 nan 0.000 0.537 123 G N 0.989 109.828 108.800 0.066 0.000 2.663 123 G HA2 -0.169 3.794 3.960 0.005 0.000 0.686 123 G HA3 -0.169 3.794 3.960 0.005 0.000 0.686 123 G C -1.364 173.568 174.900 0.054 0.000 1.246 123 G CA -1.086 44.044 45.100 0.050 0.000 0.795 123 G HN 0.017 nan 8.290 nan 0.000 0.627 124 D N 0.154 120.548 120.400 -0.011 0.000 2.399 124 D HA 0.394 5.037 4.640 0.005 0.000 0.241 124 D C 1.244 177.408 176.300 -0.227 0.000 1.133 124 D CA 0.812 54.715 54.000 -0.161 0.000 0.890 124 D CB 0.041 40.748 40.800 -0.156 0.000 1.201 124 D HN 0.688 nan 8.370 nan 0.000 0.432 125 F N -0.612 119.006 119.950 -0.552 0.000 3.090 125 F HA -0.249 4.282 4.527 0.005 0.000 0.282 125 F C 1.481 176.556 175.800 -1.209 0.000 0.923 125 F CA -0.292 56.884 58.000 -1.373 0.000 0.977 125 F CB -1.428 37.073 39.000 -0.832 0.000 0.954 125 F HN 0.258 nan 8.300 nan 0.000 0.695 126 L N 0.539 121.433 121.223 -0.548 0.000 2.079 126 L HA -0.127 4.216 4.340 0.005 0.000 0.210 126 L C 2.412 179.154 176.870 -0.213 0.000 1.081 126 L CA 2.585 57.351 54.840 -0.123 0.000 0.752 126 L CB -0.624 41.638 42.059 0.337 0.000 0.896 126 L HN 0.509 nan 8.230 nan 0.000 0.433 127 W N -0.633 120.382 121.300 -0.475 0.000 2.468 127 W HA -0.088 4.575 4.660 0.005 0.000 0.262 127 W C 1.688 178.025 176.519 -0.302 0.000 1.241 127 W CA 0.988 57.913 57.345 -0.701 0.000 1.232 127 W CB -0.843 27.766 29.460 -1.418 0.000 1.124 127 W HN 0.207 nan 8.180 nan 0.000 0.597 128 E N 0.868 120.713 120.200 -0.592 0.000 2.127 128 E HA -0.048 4.305 4.350 0.005 0.000 0.191 128 E C 1.979 178.476 176.600 -0.171 0.000 0.964 128 E CA 0.851 57.063 56.400 -0.314 0.000 0.832 128 E CB -0.100 29.354 29.700 -0.409 0.000 0.790 128 E HN 0.295 nan 8.360 nan 0.000 0.465 129 K N 0.253 120.546 120.400 -0.178 0.000 2.098 129 K HA -0.029 4.295 4.320 0.005 0.000 0.203 129 K C 0.332 176.921 176.600 -0.019 0.000 1.051 129 K CA 0.860 57.096 56.287 -0.084 0.000 0.957 129 K CB 0.349 32.804 32.500 -0.073 0.000 0.738 129 K HN -0.101 nan 8.250 nan 0.000 0.447 130 D N 0.002 120.411 120.400 0.016 0.000 2.330 130 D HA 0.030 4.673 4.640 0.005 0.000 0.249 130 D C -0.553 175.838 176.300 0.151 0.000 1.306 130 D CA -0.239 53.807 54.000 0.078 0.000 0.956 130 D CB 1.019 41.867 40.800 0.081 0.000 1.261 130 D HN -0.042 nan 8.370 nan 0.000 0.544 131 D N 1.958 122.449 120.400 0.152 0.000 2.144 131 D HA -0.167 4.477 4.640 0.005 0.000 0.199 131 D C 1.155 177.641 176.300 0.310 0.000 0.984 131 D CA 1.271 55.407 54.000 0.226 0.000 0.834 131 D CB 0.496 41.406 40.800 0.184 0.000 0.955 131 D HN 0.311 nan 8.370 nan 0.000 0.465 132 D N -0.068 120.504 120.400 0.287 0.000 2.084 132 D HA -0.165 4.478 4.640 0.005 0.000 0.194 132 D C 1.882 178.433 176.300 0.419 0.000 0.990 132 D CA 0.870 55.125 54.000 0.425 0.000 0.826 132 D CB -0.219 40.782 40.800 0.334 0.000 0.971 132 D HN 0.272 nan 8.370 nan 0.000 0.453 133 K N -0.218 120.346 120.400 0.274 0.000 2.057 133 K HA -0.206 4.117 4.320 0.005 0.000 0.207 133 K C 2.310 178.980 176.600 0.118 0.000 1.049 133 K CA 0.929 57.308 56.287 0.153 0.000 0.931 133 K CB -0.243 32.297 32.500 0.067 0.000 0.714 133 K HN 0.123 nan 8.250 nan 0.000 0.440 134 Y N 1.672 122.031 120.300 0.099 0.000 2.145 134 Y HA -0.279 4.274 4.550 0.006 0.000 0.286 134 Y C 2.110 178.050 175.900 0.068 0.000 1.145 134 Y CA 2.029 60.214 58.100 0.140 0.000 1.148 134 Y CB -0.275 38.286 38.460 0.169 0.000 0.981 134 Y HN 0.197 nan 8.280 nan 0.000 0.507 135 D N -0.894 119.582 120.400 0.126 0.000 2.123 135 D HA -0.286 4.357 4.640 0.005 0.000 0.196 135 D C 1.954 178.065 176.300 -0.315 0.000 0.992 135 D CA 1.784 55.773 54.000 -0.018 0.000 0.833 135 D CB -0.438 40.495 40.800 0.223 0.000 0.954 135 D HN 0.547 nan 8.370 nan 0.000 0.455 136 Y N 1.010 120.939 120.300 -0.618 0.000 2.200 136 Y HA -0.135 4.418 4.550 0.005 0.000 0.290 136 Y C 2.291 177.927 175.900 -0.441 0.000 1.137 136 Y CA 1.308 58.924 58.100 -0.806 0.000 1.163 136 Y CB -0.153 37.771 38.460 -0.893 0.000 0.988 136 Y HN -0.069 nan 8.280 nan 0.000 0.518 137 L N -0.710 120.268 121.223 -0.410 0.000 2.209 137 L HA -0.017 4.326 4.340 0.005 0.000 0.207 137 L C 2.637 179.386 176.870 -0.202 0.000 1.094 137 L CA 0.808 55.417 54.840 -0.384 0.000 0.790 137 L CB -0.637 41.143 42.059 -0.465 0.000 0.932 137 L HN 0.273 nan 8.230 nan 0.000 0.447 138 A N -0.624 121.999 122.820 -0.329 0.000 1.975 138 A HA -0.098 4.225 4.320 0.005 0.000 0.215 138 A C 2.305 179.692 177.584 -0.328 0.000 1.170 138 A CA 1.364 53.149 52.037 -0.422 0.000 0.656 138 A CB 0.060 18.429 19.000 -1.052 0.000 0.821 138 A HN 0.286 nan 8.150 nan 0.000 0.449 139 K N -1.934 118.261 120.400 -0.342 0.000 2.585 139 K HA 0.185 4.508 4.320 0.005 0.000 0.198 139 K C 1.597 178.029 176.600 -0.281 0.000 1.403 139 K CA 0.715 56.842 56.287 -0.268 0.000 1.021 139 K CB 0.349 32.727 32.500 -0.203 0.000 1.558 139 K HN 0.108 nan 8.250 nan 0.000 0.524 140 V N 2.564 122.273 119.914 -0.342 0.000 2.261 140 V HA -0.208 3.915 4.120 0.005 0.000 0.246 140 V C 2.348 178.229 176.094 -0.356 0.000 1.047 140 V CA 2.038 64.158 62.300 -0.301 0.000 1.015 140 V CB -0.336 31.303 31.823 -0.307 0.000 0.642 140 V HN 0.405 nan 8.190 nan 0.000 0.446 141 E N 0.412 120.217 120.200 -0.659 0.000 2.031 141 E HA -0.190 4.163 4.350 0.005 0.000 0.193 141 E C 0.131 176.579 176.600 -0.253 0.000 0.994 141 E CA 2.062 58.134 56.400 -0.548 0.000 0.800 141 E CB -1.256 27.950 29.700 -0.823 0.000 0.752 141 E HN 0.447 nan 8.360 nan 0.000 0.447 142 P HA -0.102 nan 4.420 nan 0.000 0.215 142 P C 1.224 178.375 177.300 -0.249 0.000 1.153 142 P CA 2.224 65.247 63.100 -0.128 0.000 0.853 142 P CB -0.291 31.349 31.700 -0.100 0.000 0.788 143 A N -0.687 121.924 122.820 -0.348 0.000 1.902 143 A HA -0.261 4.062 4.320 0.005 0.000 0.217 143 A C 2.302 179.359 177.584 -0.879 0.000 1.181 143 A CA 2.130 53.788 52.037 -0.631 0.000 0.623 143 A CB -1.895 16.835 19.000 -0.450 0.000 0.818 143 A HN 0.236 nan 8.150 nan 0.000 0.443 144 H N -0.761 118.027 119.070 -0.469 0.000 2.389 144 H HA -0.008 4.551 4.556 0.005 0.000 0.299 144 H C 2.215 177.397 175.328 -0.243 0.000 1.081 144 H CA 1.847 57.758 56.048 -0.227 0.000 1.345 144 H CB -0.119 29.608 29.762 -0.058 0.000 1.393 144 H HN 0.421 nan 8.280 nan 0.000 0.520 145 R N -0.260 120.081 120.500 -0.266 0.000 2.081 145 R HA -0.088 4.255 4.340 0.005 0.000 0.235 145 R C 2.410 178.449 176.300 -0.435 0.000 1.131 145 R CA 1.120 57.079 56.100 -0.236 0.000 0.960 145 R CB -0.331 29.955 30.300 -0.024 0.000 0.856 145 R HN 0.427 nan 8.270 nan 0.000 0.436 146 A N 0.083 122.420 122.820 -0.804 0.000 1.877 146 A HA -0.196 4.127 4.320 0.005 0.000 0.216 146 A C 1.973 179.092 177.584 -0.775 0.000 1.186 146 A CA 1.366 52.637 52.037 -1.277 0.000 0.620 146 A CB -0.995 17.115 19.000 -1.484 0.000 0.822 146 A HN 0.511 nan 8.150 nan 0.000 0.443 147 Y N -0.021 119.950 120.300 -0.548 0.000 2.207 147 Y HA -0.229 4.324 4.550 0.005 0.000 0.287 147 Y C 2.564 178.169 175.900 -0.491 0.000 1.156 147 Y CA 1.150 58.955 58.100 -0.492 0.000 1.182 147 Y CB -0.053 38.186 38.460 -0.367 0.000 0.979 147 Y HN 0.155 nan 8.280 nan 0.000 0.521 148 K N 0.484 120.668 120.400 -0.361 0.000 2.076 148 K HA -0.092 4.231 4.320 0.005 0.000 0.204 148 K C 1.723 178.047 176.600 -0.460 0.000 1.051 148 K CA 1.143 57.188 56.287 -0.404 0.000 0.949 148 K CB -0.287 31.980 32.500 -0.388 0.000 0.726 148 K HN 0.482 nan 8.250 nan 0.000 0.443 149 E N 0.659 120.661 120.200 -0.329 0.000 2.112 149 E HA -0.009 4.344 4.350 0.005 0.000 0.190 149 E C 1.754 178.301 176.600 -0.088 0.000 0.979 149 E CA 0.498 56.797 56.400 -0.169 0.000 0.814 149 E CB 0.092 29.794 29.700 0.005 0.000 0.762 149 E HN 0.153 nan 8.360 nan 0.000 0.460 150 L N 0.128 121.223 121.223 -0.214 0.000 2.591 150 L HA 0.086 4.429 4.340 0.005 0.000 0.228 150 L C -0.382 176.456 176.870 -0.053 0.000 1.133 150 L CA -0.025 54.723 54.840 -0.154 0.000 0.880 150 L CB -0.475 41.310 42.059 -0.457 0.000 1.033 150 L HN 0.213 nan 8.230 nan 0.000 0.450 151 H N -0.412 118.535 119.070 -0.205 0.000 2.672 151 H HA -0.130 4.429 4.556 0.005 0.000 0.325 151 H C -0.127 175.067 175.328 -0.223 0.000 1.158 151 H CA 0.293 56.225 56.048 -0.193 0.000 1.134 151 H CB -1.848 27.837 29.762 -0.128 0.000 1.553 151 H HN 0.252 nan 8.280 nan 0.000 0.419 152 I N -0.010 120.390 120.570 -0.283 0.000 2.342 152 I HA 0.076 4.249 4.170 0.005 0.000 0.291 152 I C 1.007 177.011 176.117 -0.187 0.000 1.010 152 I CA 0.144 61.259 61.300 -0.308 0.000 1.308 152 I CB 1.578 39.278 38.000 -0.501 0.000 1.400 152 I HN 0.270 nan 8.210 nan 0.000 0.488 153 S N 4.143 119.799 115.700 -0.073 0.000 2.514 153 S HA 0.388 4.861 4.470 0.005 0.000 0.223 153 S C 0.372 174.851 174.600 -0.202 0.000 1.046 153 S CA -0.068 58.071 58.200 -0.102 0.000 0.914 153 S CB 0.650 63.858 63.200 0.013 0.000 0.807 153 S HN 0.773 nan 8.310 nan 0.000 0.497 154 A N 1.258 123.953 122.820 -0.208 0.000 2.520 154 A HA 0.709 5.032 4.320 0.005 0.000 0.298 154 A C -1.088 176.324 177.584 -0.286 0.000 1.051 154 A CA -0.727 51.085 52.037 -0.376 0.000 0.690 154 A CB 1.378 19.987 19.000 -0.652 0.000 1.281 154 A HN 0.481 nan 8.150 nan 0.000 0.402 155 V N -1.010 118.706 119.914 -0.330 0.000 2.841 155 V HA 0.815 4.938 4.120 0.005 0.000 0.310 155 V C -0.786 175.153 176.094 -0.257 0.000 1.090 155 V CA -1.030 61.147 62.300 -0.206 0.000 0.930 155 V CB 1.268 33.052 31.823 -0.066 0.000 1.014 155 V HN 0.709 nan 8.190 nan 0.000 0.425 156 F N 2.577 122.534 119.950 0.010 0.000 2.443 156 F HA 0.596 5.127 4.527 0.005 0.000 0.353 156 F C 1.235 177.046 175.800 0.017 0.000 1.101 156 F CA 0.408 58.404 58.000 -0.006 0.000 1.226 156 F CB 1.598 40.588 39.000 -0.017 0.000 1.140 156 F HN 0.856 nan 8.300 nan 0.000 0.557 157 T N -0.785 113.887 114.554 0.196 0.000 2.932 157 T HA 0.556 4.909 4.350 0.005 0.000 0.289 157 T C 0.564 175.320 174.700 0.093 0.000 1.039 157 T CA -0.692 61.494 62.100 0.144 0.000 1.024 157 T CB 1.788 70.734 68.868 0.131 0.000 1.090 157 T HN 0.693 nan 8.240 nan 0.000 0.496 158 G N 1.224 110.071 108.800 0.078 0.000 3.496 158 G HA2 0.286 4.250 3.960 0.005 0.000 0.273 158 G HA3 0.286 4.250 3.960 0.005 0.000 0.273 158 G C 0.267 175.191 174.900 0.040 0.000 1.279 158 G CA -0.666 44.461 45.100 0.045 0.000 1.041 158 G HN 0.670 nan 8.290 nan 0.000 0.539 159 R N 0.341 120.847 120.500 0.011 0.000 2.410 159 R HA 0.692 5.035 4.340 0.005 0.000 0.288 159 R C 0.095 176.404 176.300 0.015 0.000 1.051 159 R CA -0.219 55.872 56.100 -0.015 0.000 1.021 159 R CB 1.110 31.342 30.300 -0.113 0.000 1.032 159 R HN 0.198 nan 8.270 nan 0.000 0.481 160 R N 1.347 121.871 120.500 0.039 0.000 2.725 160 R HA 0.260 4.604 4.340 0.005 0.000 0.277 160 R C 0.172 176.510 176.300 0.064 0.000 0.987 160 R CA -1.010 55.130 56.100 0.067 0.000 0.901 160 R CB 1.780 32.151 30.300 0.119 0.000 1.207 160 R HN 0.432 nan 8.270 nan 0.000 0.463 161 K N 0.688 121.127 120.400 0.066 0.000 2.044 161 K HA -0.166 4.157 4.320 0.005 0.000 0.210 161 K C 1.693 178.333 176.600 0.067 0.000 1.049 161 K CA 2.339 58.661 56.287 0.059 0.000 0.927 161 K CB -0.091 32.443 32.500 0.057 0.000 0.713 161 K HN 0.639 nan 8.250 nan 0.000 0.443 162 S N 0.921 116.670 115.700 0.083 0.000 2.547 162 S HA -0.130 4.343 4.470 0.005 0.000 0.235 162 S C 1.554 176.198 174.600 0.073 0.000 0.980 162 S CA 0.750 58.999 58.200 0.080 0.000 0.941 162 S CB -0.178 63.081 63.200 0.098 0.000 0.763 162 S HN 0.307 nan 8.310 nan 0.000 0.532 163 Q N 1.081 120.926 119.800 0.074 0.000 2.435 163 Q HA 0.283 4.626 4.340 0.005 0.000 0.207 163 Q C 1.364 177.422 176.000 0.098 0.000 0.956 163 Q CA 0.246 56.089 55.803 0.066 0.000 0.917 163 Q CB -0.350 28.427 28.738 0.067 0.000 0.997 163 Q HN 0.764 nan 8.270 nan 0.000 0.497 164 G N 0.005 108.856 108.800 0.086 0.000 2.642 164 G HA2 -0.190 3.773 3.960 0.005 0.000 0.231 164 G HA3 -0.190 3.773 3.960 0.005 0.000 0.231 164 G C 0.322 175.277 174.900 0.092 0.000 1.338 164 G CA -0.129 45.022 45.100 0.085 0.000 0.883 164 G HN 0.802 nan 8.290 nan 0.000 0.570 165 S N -2.091 113.649 115.700 0.065 0.000 3.687 165 S HA 0.117 4.590 4.470 0.005 0.000 0.619 165 S C 2.686 177.297 174.600 0.018 0.000 2.483 165 S CA 3.212 61.422 58.200 0.017 0.000 4.088 165 S CB -1.353 61.842 63.200 -0.009 0.000 0.326 165 S HN 2.743 nan 8.310 nan 0.000 0.982 166 A N -0.246 122.581 122.820 0.012 0.000 2.131 166 A HA 0.025 4.348 4.320 0.005 0.000 0.220 166 A C 2.132 179.732 177.584 0.028 0.000 1.158 166 A CA 2.123 54.171 52.037 0.017 0.000 0.665 166 A CB -0.411 18.602 19.000 0.022 0.000 0.795 166 A HN 0.681 nan 8.150 nan 0.000 0.460 167 R N 0.021 120.545 120.500 0.041 0.000 2.299 167 R HA -0.027 4.316 4.340 0.005 0.000 0.197 167 R C 2.155 178.474 176.300 0.031 0.000 0.971 167 R CA 0.916 57.034 56.100 0.030 0.000 1.030 167 R CB -0.109 30.213 30.300 0.036 0.000 0.932 167 R HN 0.702 nan 8.270 nan 0.000 0.477 168 S N -0.266 115.454 115.700 0.034 0.000 2.481 168 S HA -0.119 4.354 4.470 0.005 0.000 0.231 168 S C 1.854 176.468 174.600 0.024 0.000 0.996 168 S CA 0.959 59.178 58.200 0.031 0.000 0.942 168 S CB 0.062 63.280 63.200 0.030 0.000 0.768 168 S HN 0.371 nan 8.310 nan 0.000 0.520 169 Q N 0.255 120.067 119.800 0.020 0.000 2.225 169 Q HA 0.613 4.956 4.340 0.005 0.000 0.222 169 Q C 0.185 176.195 176.000 0.017 0.000 0.887 169 Q CA -0.204 55.609 55.803 0.017 0.000 0.958 169 Q CB -0.694 28.053 28.738 0.014 0.000 1.058 169 Q HN 0.569 nan 8.270 nan 0.000 0.459 170 L N 0.741 121.974 121.223 0.017 0.000 2.395 170 L HA 0.493 4.836 4.340 0.005 0.000 0.269 170 L C 0.160 177.040 176.870 0.016 0.000 1.133 170 L CA 0.125 54.973 54.840 0.013 0.000 0.812 170 L CB 2.143 44.207 42.059 0.009 0.000 1.125 170 L HN 0.260 nan 8.230 nan 0.000 0.452 171 S N 3.002 118.712 115.700 0.015 0.000 2.621 171 S HA 0.464 4.937 4.470 0.005 0.000 0.302 171 S C 1.431 176.044 174.600 0.022 0.000 1.093 171 S CA -0.642 57.570 58.200 0.019 0.000 1.017 171 S CB 1.370 64.583 63.200 0.022 0.000 1.077 171 S HN 0.519 nan 8.310 nan 0.000 0.517 172 I N 0.966 121.550 120.570 0.024 0.000 2.163 172 I HA -0.090 4.083 4.170 0.005 0.000 0.243 172 I C 0.312 176.459 176.117 0.050 0.000 1.085 172 I CA 1.426 62.743 61.300 0.029 0.000 1.347 172 I CB -0.008 37.997 38.000 0.008 0.000 1.044 172 I HN 0.394 nan 8.210 nan 0.000 0.408 173 I N 0.745 121.358 120.570 0.070 0.000 2.433 173 I HA 0.338 4.511 4.170 0.005 0.000 0.292 173 I C -0.469 175.676 176.117 0.047 0.000 1.001 173 I CA -0.375 60.978 61.300 0.089 0.000 1.119 173 I CB 1.763 39.900 38.000 0.228 0.000 1.289 173 I HN 0.143 nan 8.210 nan 0.000 0.438 174 E N 5.620 125.815 120.200 -0.009 0.000 2.392 174 E HA 0.601 4.954 4.350 0.005 0.000 0.269 174 E C -1.244 175.284 176.600 -0.120 0.000 0.924 174 E CA -0.882 55.486 56.400 -0.053 0.000 0.784 174 E CB 3.403 33.083 29.700 -0.033 0.000 1.292 174 E HN 0.330 nan 8.360 nan 0.000 0.447 175 I N 1.612 122.068 120.570 -0.190 0.000 2.389 175 I HA 0.205 4.378 4.170 0.005 0.000 0.288 175 I C -0.731 175.314 176.117 -0.121 0.000 0.999 175 I CA -0.559 60.596 61.300 -0.241 0.000 1.129 175 I CB 1.516 39.171 38.000 -0.574 0.000 1.288 175 I HN 0.476 nan 8.210 nan 0.000 0.444 176 D N 5.762 126.109 120.400 -0.088 0.000 2.493 176 D HA 0.110 4.754 4.640 0.005 0.000 0.235 176 D C 0.861 177.161 176.300 0.000 0.000 1.117 176 D CA -0.080 53.904 54.000 -0.027 0.000 0.930 176 D CB 0.835 41.609 40.800 -0.042 0.000 1.010 176 D HN 0.588 nan 8.370 nan 0.000 0.514 177 E N 2.277 122.517 120.200 0.066 0.000 2.204 177 E HA -0.139 4.214 4.350 0.005 0.000 0.194 177 E C 1.720 178.377 176.600 0.094 0.000 0.989 177 E CA 0.342 56.809 56.400 0.111 0.000 0.824 177 E CB 0.317 30.138 29.700 0.201 0.000 0.756 177 E HN 0.373 nan 8.360 nan 0.000 0.477 178 L N 1.279 122.555 121.223 0.088 0.000 2.083 178 L HA -0.142 4.202 4.340 0.005 0.000 0.209 178 L C 1.588 178.555 176.870 0.162 0.000 1.083 178 L CA 1.435 56.332 54.840 0.096 0.000 0.752 178 L CB -0.138 41.965 42.059 0.073 0.000 0.899 178 L HN 0.107 nan 8.230 nan 0.000 0.433 179 N N -0.301 118.490 118.700 0.151 0.000 2.412 179 N HA 0.068 4.811 4.740 0.005 0.000 0.184 179 N C 1.172 176.702 175.510 0.034 0.000 1.101 179 N CA 0.911 54.087 53.050 0.211 0.000 0.881 179 N CB 0.276 38.855 38.487 0.153 0.000 0.969 179 N HN 0.407 nan 8.380 nan 0.000 0.459 180 G N 1.781 110.586 108.800 0.008 0.000 2.221 180 G HA2 -0.258 3.705 3.960 0.005 0.000 0.265 180 G HA3 -0.258 3.705 3.960 0.005 0.000 0.265 180 G C 0.071 174.894 174.900 -0.128 0.000 1.041 180 G CA 0.752 45.833 45.100 -0.033 0.000 0.807 180 G HN 0.492 nan 8.290 nan 0.000 0.502 181 I N -3.074 117.378 120.570 -0.197 0.000 2.785 181 I HA 0.893 5.066 4.170 0.005 0.000 0.302 181 I C -0.180 175.790 176.117 -0.245 0.000 1.069 181 I CA -1.822 59.300 61.300 -0.298 0.000 1.045 181 I CB 2.198 39.857 38.000 -0.569 0.000 1.236 181 I HN 0.039 nan 8.210 nan 0.000 0.429 182 L N 4.042 125.096 121.223 -0.283 0.000 2.309 182 L HA 0.569 4.913 4.340 0.005 0.000 0.282 182 L C -0.725 175.957 176.870 -0.313 0.000 1.036 182 L CA -0.266 54.400 54.840 -0.290 0.000 0.806 182 L CB 1.083 42.910 42.059 -0.385 0.000 1.220 182 L HN 0.671 nan 8.230 nan 0.000 0.429 183 K N 5.690 125.958 120.400 -0.219 0.000 2.221 183 K HA 0.588 4.911 4.320 0.005 0.000 0.258 183 K C -1.413 175.112 176.600 -0.124 0.000 0.944 183 K CA -0.539 55.649 56.287 -0.164 0.000 0.823 183 K CB 2.229 34.685 32.500 -0.074 0.000 1.113 183 K HN 0.392 nan 8.250 nan 0.000 0.431 184 I N 2.188 122.691 120.570 -0.111 0.000 2.433 184 I HA 0.206 4.379 4.170 0.005 0.000 0.292 184 I C -0.481 175.695 176.117 0.098 0.000 1.001 184 I CA -0.617 60.680 61.300 -0.004 0.000 1.119 184 I CB 1.514 39.502 38.000 -0.020 0.000 1.289 184 I HN 0.440 nan 8.210 nan 0.000 0.438 185 N N 7.694 126.442 118.700 0.081 0.000 2.976 185 N HA 0.231 4.974 4.740 0.005 0.000 0.255 185 N C -2.151 173.377 175.510 0.031 0.000 1.312 185 N CA -1.212 51.872 53.050 0.057 0.000 0.897 185 N CB 1.224 39.725 38.487 0.023 0.000 1.184 185 N HN 0.396 nan 8.380 nan 0.000 0.497 186 P HA 0.001 nan 4.420 nan 0.000 0.229 186 P C 0.711 177.889 177.300 -0.203 0.000 1.160 186 P CA 0.446 63.508 63.100 -0.064 0.000 0.777 186 P CB 0.619 32.257 31.700 -0.103 0.000 0.814 187 L N -0.426 120.673 121.223 -0.207 0.000 2.872 187 L HA 0.260 4.604 4.340 0.005 0.000 0.245 187 L C 2.072 178.923 176.870 -0.032 0.000 1.211 187 L CA -0.078 54.602 54.840 -0.267 0.000 1.013 187 L CB -0.698 41.171 42.059 -0.317 0.000 1.326 187 L HN -0.147 nan 8.230 nan 0.000 0.525 188 I N 0.233 120.798 120.570 -0.008 0.000 2.236 188 I HA -0.359 3.814 4.170 0.005 0.000 0.249 188 I C 1.248 177.421 176.117 0.094 0.000 1.102 188 I CA 1.607 62.932 61.300 0.042 0.000 1.365 188 I CB 0.279 38.295 38.000 0.027 0.000 1.051 188 I HN 0.508 nan 8.210 nan 0.000 0.420 189 N N -0.446 118.333 118.700 0.132 0.000 2.270 189 N HA 0.009 4.752 4.740 0.005 0.000 0.198 189 N C -0.787 174.916 175.510 0.322 0.000 1.117 189 N CA 0.085 53.247 53.050 0.187 0.000 0.845 189 N CB 0.094 38.677 38.487 0.160 0.000 0.980 189 N HN 0.247 nan 8.380 nan 0.000 0.486 190 W N 2.168 123.474 121.300 0.010 0.000 2.351 190 W HA 0.233 4.896 4.660 0.005 0.000 0.311 190 W C 1.087 177.632 176.519 0.042 0.000 1.168 190 W CA -0.950 56.403 57.345 0.013 0.000 1.200 190 W CB 0.452 29.906 29.460 -0.010 0.000 1.221 190 W HN -0.145 nan 8.180 nan 0.000 0.519 191 T N -0.094 114.528 114.554 0.114 0.000 2.816 191 T HA 0.125 4.478 4.350 0.005 0.000 0.282 191 T C 0.710 175.510 174.700 0.166 0.000 0.993 191 T CA -0.307 61.858 62.100 0.109 0.000 0.994 191 T CB 0.672 69.552 68.868 0.021 0.000 1.025 191 T HN 0.275 nan 8.240 nan 0.000 0.529 192 F N 0.395 120.362 119.950 0.027 0.000 2.234 192 F HA 0.085 4.615 4.527 0.004 0.000 0.299 192 F C 2.487 178.285 175.800 -0.003 0.000 1.087 192 F CA 1.457 59.475 58.000 0.030 0.000 1.340 192 F CB -0.452 38.560 39.000 0.021 0.000 1.031 192 F HN 0.919 nan 8.300 nan 0.000 0.500 193 E N -0.198 119.995 120.200 -0.011 0.000 2.085 193 E HA -0.296 4.057 4.350 0.005 0.000 0.194 193 E C 2.141 178.615 176.600 -0.210 0.000 0.994 193 E CA 1.704 58.031 56.400 -0.122 0.000 0.801 193 E CB -0.164 29.493 29.700 -0.072 0.000 0.743 193 E HN 0.561 nan 8.360 nan 0.000 0.453 194 Q N -0.216 119.430 119.800 -0.256 0.000 2.084 194 Q HA -0.141 4.202 4.340 0.005 0.000 0.202 194 Q C 2.342 178.195 176.000 -0.244 0.000 0.978 194 Q CA 1.591 57.105 55.803 -0.482 0.000 0.844 194 Q CB 0.109 28.247 28.738 -1.000 0.000 0.898 194 Q HN 0.212 nan 8.270 nan 0.000 0.426 195 V N 1.175 121.078 119.914 -0.018 0.000 2.255 195 V HA -0.300 3.823 4.120 0.005 0.000 0.247 195 V C 2.053 178.107 176.094 -0.068 0.000 1.051 195 V CA 1.937 64.301 62.300 0.107 0.000 1.018 195 V CB -0.425 31.421 31.823 0.039 0.000 0.641 195 V HN 0.291 nan 8.190 nan 0.000 0.445 196 K N -0.422 119.774 120.400 -0.340 0.000 2.057 196 K HA -0.243 4.081 4.320 0.005 0.000 0.207 196 K C 2.331 178.835 176.600 -0.160 0.000 1.049 196 K CA 1.699 57.783 56.287 -0.337 0.000 0.931 196 K CB -0.249 31.972 32.500 -0.465 0.000 0.714 196 K HN 0.506 nan 8.250 nan 0.000 0.440 197 Q N 0.042 119.763 119.800 -0.133 0.000 2.077 197 Q HA -0.267 4.076 4.340 0.005 0.000 0.206 197 Q C 2.019 178.018 176.000 -0.001 0.000 0.989 197 Q CA 1.858 57.611 55.803 -0.083 0.000 0.853 197 Q CB -0.234 28.432 28.738 -0.120 0.000 0.907 197 Q HN 0.414 nan 8.270 nan 0.000 0.418 198 Y N 0.533 120.819 120.300 -0.022 0.000 2.145 198 Y HA -0.249 4.304 4.550 0.005 0.000 0.286 198 Y C 2.054 177.981 175.900 0.046 0.000 1.145 198 Y CA 1.539 59.684 58.100 0.076 0.000 1.148 198 Y CB -0.069 38.548 38.460 0.262 0.000 0.981 198 Y HN 0.170 nan 8.280 nan 0.000 0.507 199 I N 0.519 121.222 120.570 0.222 0.000 2.151 199 I HA -0.349 3.824 4.170 0.005 0.000 0.243 199 I C 1.836 177.970 176.117 0.028 0.000 1.080 199 I CA 1.868 63.246 61.300 0.129 0.000 1.339 199 I CB -1.251 36.768 38.000 0.032 0.000 1.039 199 I HN 0.327 nan 8.210 nan 0.000 0.409 200 D N 0.933 121.314 120.400 -0.032 0.000 2.097 200 D HA -0.086 4.557 4.640 0.005 0.000 0.197 200 D C 2.269 178.536 176.300 -0.054 0.000 0.984 200 D CA 1.581 55.559 54.000 -0.037 0.000 0.826 200 D CB -0.160 40.603 40.800 -0.061 0.000 0.973 200 D HN 0.313 nan 8.370 nan 0.000 0.460 201 A N 0.704 123.464 122.820 -0.100 0.000 1.972 201 A HA -0.127 4.196 4.320 0.005 0.000 0.219 201 A C 1.749 179.235 177.584 -0.163 0.000 1.169 201 A CA 1.160 53.118 52.037 -0.132 0.000 0.635 201 A CB -0.247 18.657 19.000 -0.160 0.000 0.810 201 A HN 0.177 nan 8.150 nan 0.000 0.446 202 N N -0.068 118.497 118.700 -0.224 0.000 2.230 202 N HA -0.008 4.735 4.740 0.005 0.000 0.202 202 N C -0.640 174.844 175.510 -0.043 0.000 1.119 202 N CA 0.046 52.981 53.050 -0.191 0.000 0.851 202 N CB 0.157 38.411 38.487 -0.387 0.000 0.990 202 N HN 0.325 nan 8.380 nan 0.000 0.497 203 N N 1.118 119.815 118.700 -0.006 0.000 2.714 203 N HA -0.152 4.591 4.740 0.005 0.000 0.252 203 N C -0.244 175.326 175.510 0.101 0.000 1.014 203 N CA 0.437 53.517 53.050 0.049 0.000 0.735 203 N CB -1.560 36.937 38.487 0.016 0.000 0.924 203 N HN 0.194 nan 8.380 nan 0.000 0.540 204 V N -0.218 119.795 119.914 0.166 0.000 2.583 204 V HA 0.461 4.584 4.120 0.005 0.000 0.287 204 V C -1.786 174.463 176.094 0.257 0.000 1.051 204 V CA -1.335 61.117 62.300 0.254 0.000 1.010 204 V CB 0.895 32.910 31.823 0.319 0.000 0.988 204 V HN 0.006 nan 8.190 nan 0.000 0.478 205 P HA 0.314 nan 4.420 nan 0.000 0.268 205 P C -1.534 175.865 177.300 0.165 0.000 1.205 205 P CA 0.393 63.541 63.100 0.080 0.000 0.771 205 P CB 0.103 31.817 31.700 0.023 0.000 0.858 206 Y N -0.434 119.896 120.300 0.051 0.000 2.638 206 Y HA 0.554 5.107 4.550 0.005 0.000 0.339 206 Y C -0.292 175.621 175.900 0.021 0.000 1.084 206 Y CA -1.695 56.439 58.100 0.057 0.000 1.068 206 Y CB 0.785 39.285 38.460 0.067 0.000 1.294 206 Y HN 0.131 nan 8.280 nan 0.000 0.480 207 N N 1.567 120.388 118.700 0.202 0.000 2.483 207 N HA -0.003 4.741 4.740 0.005 0.000 0.264 207 N C 0.395 175.941 175.510 0.060 0.000 1.197 207 N CA 0.540 53.625 53.050 0.058 0.000 0.927 207 N CB 0.918 39.441 38.487 0.061 0.000 1.065 207 N HN 0.955 nan 8.380 nan 0.000 0.461 208 E N 2.872 123.030 120.200 -0.070 0.000 2.160 208 E HA -0.179 4.174 4.350 0.005 0.000 0.195 208 E C 1.475 178.083 176.600 0.013 0.000 0.991 208 E CA 0.981 57.349 56.400 -0.053 0.000 0.810 208 E CB 0.025 29.676 29.700 -0.083 0.000 0.742 208 E HN 0.619 nan 8.360 nan 0.000 0.466 209 L N 0.535 121.717 121.223 -0.068 0.000 2.353 209 L HA -0.168 4.175 4.340 0.005 0.000 0.220 209 L C 2.310 179.266 176.870 0.144 0.000 1.133 209 L CA 0.164 54.937 54.840 -0.111 0.000 0.798 209 L CB -0.236 41.455 42.059 -0.613 0.000 0.922 209 L HN 0.196 nan 8.230 nan 0.000 0.445 210 L N -0.261 121.070 121.223 0.180 0.000 2.093 210 L HA -0.187 4.156 4.340 0.005 0.000 0.208 210 L C 1.842 178.828 176.870 0.193 0.000 1.085 210 L CA 1.773 56.744 54.840 0.219 0.000 0.755 210 L CB -0.467 41.738 42.059 0.244 0.000 0.904 210 L HN 0.210 nan 8.230 nan 0.000 0.435 211 D N -0.578 119.953 120.400 0.217 0.000 2.378 211 D HA -0.040 4.603 4.640 0.005 0.000 0.227 211 D C 1.576 177.950 176.300 0.124 0.000 1.012 211 D CA 0.871 54.971 54.000 0.166 0.000 0.905 211 D CB 0.192 41.093 40.800 0.167 0.000 0.895 211 D HN 0.417 nan 8.370 nan 0.000 0.532 212 L N -1.373 119.942 121.223 0.153 0.000 2.906 212 L HA 0.321 4.664 4.340 0.005 0.000 0.255 212 L C 1.426 178.370 176.870 0.123 0.000 1.166 212 L CA 0.060 54.993 54.840 0.155 0.000 0.977 212 L CB 0.891 43.072 42.059 0.203 0.000 1.313 212 L HN 0.051 nan 8.230 nan 0.000 0.549 213 G N -1.030 107.827 108.800 0.094 0.000 2.284 213 G HA2 -0.279 3.684 3.960 0.005 0.000 0.201 213 G HA3 -0.279 3.684 3.960 0.005 0.000 0.201 213 G C -0.086 174.765 174.900 -0.083 0.000 0.998 213 G CA -0.605 44.473 45.100 -0.037 0.000 0.651 213 G HN 0.175 nan 8.290 nan 0.000 0.489 214 Y N 2.243 122.520 120.300 -0.038 0.000 2.573 214 Y HA 0.454 5.008 4.550 0.006 0.000 0.346 214 Y C 1.925 177.807 175.900 -0.031 0.000 1.198 214 Y CA 0.092 58.149 58.100 -0.071 0.000 1.627 214 Y CB 0.193 38.560 38.460 -0.156 0.000 1.457 214 Y HN 0.182 nan 8.280 nan 0.000 0.483 215 R N 0.268 120.787 120.500 0.030 0.000 2.189 215 R HA -0.018 4.325 4.340 0.005 0.000 0.218 215 R C 0.427 176.687 176.300 -0.067 0.000 1.074 215 R CA 0.716 56.803 56.100 -0.021 0.000 0.991 215 R CB 0.247 30.413 30.300 -0.222 0.000 0.883 215 R HN 0.320 nan 8.270 nan 0.000 0.457 216 S N -0.052 115.619 115.700 -0.047 0.000 2.614 216 S HA 0.515 4.988 4.470 0.005 0.000 0.288 216 S C -1.109 173.523 174.600 0.053 0.000 1.137 216 S CA -0.761 57.420 58.200 -0.031 0.000 0.992 216 S CB 0.952 64.064 63.200 -0.146 0.000 1.026 216 S HN 0.052 nan 8.310 nan 0.000 0.486 217 I N 4.380 125.006 120.570 0.093 0.000 2.410 217 I HA 0.540 4.713 4.170 0.005 0.000 0.286 217 I C 0.830 177.067 176.117 0.201 0.000 1.009 217 I CA -0.409 60.972 61.300 0.136 0.000 1.111 217 I CB 1.798 39.831 38.000 0.056 0.000 1.262 217 I HN 0.766 nan 8.210 nan 0.000 0.443 218 G N 4.302 113.242 108.800 0.234 0.000 3.414 218 G HA2 0.274 4.237 3.960 0.005 0.000 0.189 218 G HA3 0.274 4.237 3.960 0.005 0.000 0.189 218 G C -0.621 174.374 174.900 0.158 0.000 1.329 218 G CA -0.222 44.985 45.100 0.179 0.000 0.851 218 G HN 0.401 nan 8.290 nan 0.000 0.671 219 D N -0.175 120.136 120.400 -0.147 0.000 2.313 219 D HA 0.201 4.844 4.640 0.005 0.000 0.247 219 D C 1.239 177.061 176.300 -0.797 0.000 1.094 219 D CA -0.301 53.366 54.000 -0.554 0.000 0.925 219 D CB 1.239 41.431 40.800 -1.014 0.000 1.188 219 D HN 0.416 nan 8.370 nan 0.000 0.430 220 Y N 1.443 121.061 120.300 -1.137 0.000 2.241 220 Y HA -0.279 4.274 4.550 0.005 0.000 0.286 220 Y C 1.843 177.298 175.900 -0.741 0.000 1.166 220 Y CA 1.901 59.085 58.100 -1.528 0.000 1.203 220 Y CB -0.719 37.058 38.460 -1.137 0.000 0.977 220 Y HN 0.527 nan 8.280 nan 0.000 0.529 221 H N -2.032 116.216 119.070 -1.370 0.000 2.548 221 H HA 0.367 4.926 4.556 0.005 0.000 0.268 221 H C 0.621 175.643 175.328 -0.509 0.000 0.975 221 H CA 0.381 55.821 56.048 -1.013 0.000 1.195 221 H CB -0.357 28.421 29.762 -1.640 0.000 1.397 221 H HN 0.241 nan 8.280 nan 0.000 0.572 222 S N -0.007 115.506 115.700 -0.313 0.000 2.843 222 S HA 0.245 4.718 4.470 0.005 0.000 0.249 222 S C -0.393 174.219 174.600 0.020 0.000 1.047 222 S CA -0.389 57.782 58.200 -0.049 0.000 1.042 222 S CB 0.663 63.858 63.200 -0.008 0.000 0.936 222 S HN 0.413 nan 8.310 nan 0.000 0.531 223 T N 2.460 117.079 114.554 0.107 0.000 2.881 223 T HA 0.549 4.902 4.350 0.005 0.000 0.290 223 T C -0.912 174.012 174.700 0.373 0.000 1.000 223 T CA -0.718 61.546 62.100 0.274 0.000 0.978 223 T CB 1.865 71.041 68.868 0.514 0.000 0.997 223 T HN -0.055 nan 8.240 nan 0.000 0.443 224 Q N 2.142 122.042 119.800 0.166 0.000 2.433 224 Q HA 0.515 4.858 4.340 0.005 0.000 0.279 224 Q C -2.632 173.123 176.000 -0.408 0.000 1.105 224 Q CA -2.387 53.408 55.803 -0.013 0.000 0.815 224 Q CB 2.264 30.997 28.738 -0.008 0.000 1.403 224 Q HN 0.356 nan 8.270 nan 0.000 0.435 225 P HA 0.195 nan 4.420 nan 0.000 0.274 225 P C -0.624 176.465 177.300 -0.352 0.000 1.237 225 P CA -0.261 62.354 63.100 -0.807 0.000 0.793 225 P CB 0.711 31.993 31.700 -0.696 0.000 0.977 226 V N -1.998 117.758 119.914 -0.264 0.000 2.876 226 V HA 0.540 4.663 4.120 0.005 0.000 0.312 226 V C -0.105 175.928 176.094 -0.102 0.000 1.085 226 V CA -1.169 61.039 62.300 -0.153 0.000 0.945 226 V CB 1.928 33.666 31.823 -0.142 0.000 1.017 226 V HN 0.325 nan 8.190 nan 0.000 0.428 227 K N 1.327 121.687 120.400 -0.067 0.000 2.107 227 K HA 0.339 4.662 4.320 0.005 0.000 0.251 227 K C 0.585 177.169 176.600 -0.026 0.000 1.012 227 K CA -0.389 55.876 56.287 -0.037 0.000 0.920 227 K CB 1.178 33.664 32.500 -0.024 0.000 1.033 227 K HN 0.803 nan 8.250 nan 0.000 0.478 228 E N 0.323 120.519 120.200 -0.006 0.000 2.396 228 E HA -0.132 4.221 4.350 0.005 0.000 0.200 228 E C 1.511 178.115 176.600 0.007 0.000 1.023 228 E CA 1.108 57.514 56.400 0.011 0.000 0.857 228 E CB -0.065 29.649 29.700 0.023 0.000 0.775 228 E HN 0.819 nan 8.360 nan 0.000 0.525 229 G N -0.247 108.553 108.800 -0.001 0.000 2.595 229 G HA2 -0.037 3.926 3.960 0.005 0.000 0.213 229 G HA3 -0.037 3.926 3.960 0.005 0.000 0.213 229 G C 0.360 175.260 174.900 -0.001 0.000 1.141 229 G CA -0.271 44.831 45.100 0.003 0.000 0.806 229 G HN 0.165 nan 8.290 nan 0.000 0.530 230 E N 1.202 121.395 120.200 -0.011 0.000 2.371 230 E HA 0.169 4.522 4.350 0.005 0.000 0.257 230 E C -0.616 175.972 176.600 -0.022 0.000 1.134 230 E CA -0.649 55.745 56.400 -0.010 0.000 0.919 230 E CB 0.637 30.325 29.700 -0.020 0.000 1.025 230 E HN 0.083 nan 8.360 nan 0.000 0.438 231 D N 1.884 122.287 120.400 0.005 0.000 2.506 231 D HA -0.104 4.539 4.640 0.005 0.000 0.234 231 D C 0.952 177.204 176.300 -0.081 0.000 1.143 231 D CA 0.523 54.526 54.000 0.005 0.000 0.871 231 D CB 0.634 41.495 40.800 0.102 0.000 1.190 231 D HN 0.552 nan 8.370 nan 0.000 0.459 232 E N 1.994 122.110 120.200 -0.139 0.000 2.136 232 E HA -0.265 4.088 4.350 0.005 0.000 0.202 232 E C 0.704 177.139 176.600 -0.276 0.000 1.019 232 E CA 1.329 57.556 56.400 -0.289 0.000 0.819 232 E CB 0.244 29.734 29.700 -0.350 0.000 0.739 232 E HN 0.319 nan 8.360 nan 0.000 0.458 233 R N -0.901 119.451 120.500 -0.246 0.000 2.507 233 R HA 0.273 4.617 4.340 0.005 0.000 0.298 233 R C 1.539 177.360 176.300 -0.799 0.000 0.999 233 R CA 0.307 56.118 56.100 -0.482 0.000 1.082 233 R CB 0.713 30.705 30.300 -0.514 0.000 1.246 233 R HN 0.093 nan 8.270 nan 0.000 0.553 234 A N 0.787 123.379 122.820 -0.381 0.000 2.019 234 A HA -0.084 4.239 4.320 0.005 0.000 0.219 234 A C 2.091 179.528 177.584 -0.246 0.000 1.164 234 A CA 1.672 53.576 52.037 -0.221 0.000 0.644 234 A CB -0.494 18.502 19.000 -0.007 0.000 0.805 234 A HN 0.431 nan 8.150 nan 0.000 0.449 235 G N -1.511 107.128 108.800 -0.268 0.000 2.744 235 G HA2 -0.025 3.938 3.960 0.005 0.000 0.211 235 G HA3 -0.025 3.938 3.960 0.005 0.000 0.211 235 G C 1.479 176.270 174.900 -0.180 0.000 1.143 235 G CA 0.121 45.114 45.100 -0.179 0.000 0.788 235 G HN 0.380 nan 8.290 nan 0.000 0.534 236 R N -0.504 119.746 120.500 -0.416 0.000 2.189 236 R HA 0.096 4.439 4.340 0.005 0.000 0.203 236 R C 0.705 176.919 176.300 -0.144 0.000 1.012 236 R CA -0.198 55.672 56.100 -0.382 0.000 1.015 236 R CB -0.174 29.721 30.300 -0.677 0.000 0.938 236 R HN 0.498 nan 8.270 nan 0.000 0.472 244 E N 1.508 121.758 120.200 0.084 0.000 2.384 244 E HA 0.399 4.752 4.350 0.005 0.000 0.266 244 E C 0.566 177.324 176.600 0.263 0.000 1.012 244 E CA -0.122 56.400 56.400 0.203 0.000 0.901 244 E CB 0.594 30.390 29.700 0.160 0.000 0.967 244 E HN 0.814 nan 8.360 nan 0.000 0.435 245 C N 4.899 124.403 119.300 0.340 0.000 2.611 245 C HA 0.232 4.695 4.460 0.005 0.000 0.416 245 C C 1.973 177.101 174.990 0.230 0.000 1.366 245 C CA 0.559 59.752 59.018 0.291 0.000 1.761 245 C CB -0.795 27.120 27.740 0.292 0.000 2.619 245 C HN 0.934 nan 8.230 nan 0.000 0.606 246 G N 4.602 113.537 108.800 0.224 0.000 2.462 246 G HA2 -0.203 3.760 3.960 0.005 0.000 0.220 246 G HA3 -0.203 3.760 3.960 0.005 0.000 0.220 246 G C 1.190 176.196 174.900 0.178 0.000 1.121 246 G CA 1.350 46.635 45.100 0.309 0.000 0.758 246 G HN 0.963 nan 8.290 nan 0.000 0.559 247 I N -2.659 117.892 120.570 -0.032 0.000 2.614 247 I HA -0.078 4.095 4.170 0.005 0.000 0.258 247 I C 2.237 178.250 176.117 -0.173 0.000 1.189 247 I CA 1.241 62.452 61.300 -0.149 0.000 1.462 247 I CB -0.416 37.411 38.000 -0.287 0.000 1.092 247 I HN 0.064 nan 8.210 nan 0.000 0.442 248 H N 1.187 120.343 119.070 0.144 0.000 2.516 248 H HA 0.270 4.829 4.556 0.005 0.000 0.284 248 H C 1.023 176.414 175.328 0.105 0.000 0.999 248 H CA 1.050 57.166 56.048 0.112 0.000 1.303 248 H CB -0.039 29.784 29.762 0.102 0.000 1.452 248 H HN 0.570 nan 8.280 nan 0.000 0.530 249 E N 1.558 121.888 120.200 0.218 0.000 2.136 249 E HA 0.562 4.915 4.350 0.005 0.000 0.246 249 E C 0.878 177.569 176.600 0.153 0.000 1.017 249 E CA 0.170 56.660 56.400 0.150 0.000 0.883 249 E CB 0.133 29.907 29.700 0.123 0.000 1.199 249 E HN 0.458 nan 8.360 nan 0.000 0.447 250 A N 0.446 123.353 122.820 0.145 0.000 2.081 250 A HA 0.356 4.679 4.320 0.005 0.000 0.214 250 A C 2.597 180.250 177.584 0.116 0.000 1.158 250 A CA 1.549 53.699 52.037 0.188 0.000 0.724 250 A CB -0.190 18.906 19.000 0.160 0.000 0.826 250 A HN 0.996 nan 8.150 nan 0.000 0.463 251 S N 1.270 116.990 115.700 0.033 0.000 2.442 251 S HA -0.190 4.283 4.470 0.005 0.000 0.236 251 S C 1.955 176.485 174.600 -0.116 0.000 1.007 251 S CA 1.332 59.517 58.200 -0.025 0.000 0.965 251 S CB -0.483 62.704 63.200 -0.022 0.000 0.773 251 S HN 0.734 nan 8.310 nan 0.000 0.504 252 R N -0.700 119.665 120.500 -0.225 0.000 2.280 252 R HA 0.154 4.497 4.340 0.005 0.000 0.207 252 R C -0.084 175.820 176.300 -0.660 0.000 1.043 252 R CA 0.715 56.539 56.100 -0.461 0.000 1.006 252 R CB -0.467 29.480 30.300 -0.588 0.000 0.885 252 R HN 0.500 nan 8.270 nan 0.000 0.467 253 F N 0.214 120.145 119.950 -0.032 0.000 2.850 253 F HA 0.457 4.987 4.527 0.005 0.000 0.329 253 F C 1.483 177.204 175.800 -0.132 0.000 1.182 253 F CA -0.609 57.345 58.000 -0.076 0.000 1.270 253 F CB 0.999 40.049 39.000 0.085 0.000 0.979 253 F HN 0.009 nan 8.300 nan 0.000 0.506 254 A N 0.091 122.876 122.820 -0.057 0.000 2.119 254 A HA -0.027 4.296 4.320 0.005 0.000 0.216 254 A C 2.184 179.666 177.584 -0.170 0.000 1.152 254 A CA 1.650 53.637 52.037 -0.082 0.000 0.708 254 A CB -0.591 18.363 19.000 -0.078 0.000 0.805 254 A HN 0.441 nan 8.150 nan 0.000 0.460 255 Q N -0.401 119.198 119.800 -0.336 0.000 2.049 255 Q HA 0.188 4.531 4.340 0.005 0.000 0.198 255 Q C 1.029 176.727 176.000 -0.503 0.000 0.971 255 Q CA 1.130 56.609 55.803 -0.540 0.000 0.833 255 Q CB -0.697 27.480 28.738 -0.935 0.000 0.896 255 Q HN 0.717 nan 8.270 nan 0.000 0.434 256 F N 0.000 119.857 119.950 -0.155 0.000 2.286 256 F HA 0.000 4.530 4.527 0.005 0.000 0.279 256 F CA 0.000 57.875 58.000 -0.208 0.000 1.383 256 F CB 0.000 38.654 39.000 -0.577 0.000 1.145 256 F HN 0.000 nan 8.300 nan 0.000 0.574