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 2iwu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASETFEFQA EITQLMSLII NTVYSNKEIF LRELISNASD ALDKIRYKSL DATA SEQUENCE SDPKQLETEP DLFIRITPKP EQKVLEIRDS GIGMTKAELI NNLGTIAKSG DATA SEQUENCE TKAFMEALSA GADVSMIGQF GVGFYSLFLV ADRVQVISKS NDDEQYIWES DATA SEQUENCE NAGGSFTVTL DEVNERIGRG TILRLFLKDD QLEYLEEKRI KEVIKRHSEF DATA SEQUENCE VAYPIQLVVT KEVE 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 A N 2.173 124.999 122.820 0.011 0.000 2.440 2 A HA 0.623 4.941 4.320 -0.003 0.000 0.251 2 A C 0.346 177.948 177.584 0.031 0.000 1.089 2 A CA 0.106 52.151 52.037 0.013 0.000 0.779 2 A CB 0.408 19.415 19.000 0.011 0.000 1.022 2 A HN 0.755 nan 8.150 nan 0.000 0.492 3 S N 1.130 116.843 115.700 0.022 0.000 2.593 3 S HA 0.510 4.978 4.470 -0.003 0.000 0.297 3 S C -0.456 174.154 174.600 0.016 0.000 1.112 3 S CA -0.628 57.597 58.200 0.042 0.000 1.043 3 S CB 0.743 63.960 63.200 0.028 0.000 1.054 3 S HN 0.698 nan 8.310 nan 0.000 0.516 4 E N 1.396 121.629 120.200 0.055 0.000 2.199 4 E HA 0.426 4.774 4.350 -0.003 0.000 0.269 4 E C -1.121 175.381 176.600 -0.164 0.000 0.899 4 E CA -0.747 55.612 56.400 -0.069 0.000 0.772 4 E CB 2.011 31.724 29.700 0.023 0.000 1.155 4 E HN 0.472 nan 8.360 nan 0.000 0.408 5 T N 2.683 116.956 114.554 -0.469 0.000 2.797 5 T HA 0.548 4.896 4.350 -0.003 0.000 0.279 5 T C -1.012 173.190 174.700 -0.830 0.000 0.991 5 T CA -0.508 61.320 62.100 -0.455 0.000 0.979 5 T CB 0.295 68.992 68.868 -0.285 0.000 0.943 5 T HN 0.206 nan 8.240 nan 0.000 0.444 6 F N 1.088 120.616 119.950 -0.703 0.000 2.576 6 F HA 0.465 4.990 4.527 -0.003 0.000 0.313 6 F C 0.434 175.794 175.800 -0.733 0.000 1.078 6 F CA -1.296 56.239 58.000 -0.774 0.000 0.921 6 F CB 1.382 39.702 39.000 -1.134 0.000 1.232 6 F HN 0.295 nan 8.300 nan 0.000 0.459 7 E N 1.467 121.565 120.200 -0.171 0.000 2.301 7 E HA 0.245 4.593 4.350 -0.003 0.000 0.275 7 E C -0.913 175.764 176.600 0.129 0.000 1.030 7 E CA -0.448 55.939 56.400 -0.022 0.000 0.852 7 E CB 1.160 30.881 29.700 0.035 0.000 1.060 7 E HN 0.391 nan 8.360 nan 0.000 0.401 8 F N 1.470 121.588 119.950 0.280 0.000 2.471 8 F HA -0.029 4.496 4.527 -0.003 0.000 0.353 8 F C 1.363 177.283 175.800 0.201 0.000 1.113 8 F CA -0.251 57.957 58.000 0.347 0.000 1.262 8 F CB 0.684 39.855 39.000 0.284 0.000 1.146 8 F HN 0.292 nan 8.300 nan 0.000 0.578 9 Q N 3.210 123.254 119.800 0.407 0.000 2.304 9 Q HA 0.052 4.390 4.340 -0.003 0.000 0.301 9 Q C 0.698 176.805 176.000 0.179 0.000 1.063 9 Q CA 0.567 56.511 55.803 0.236 0.000 0.947 9 Q CB 1.236 30.088 28.738 0.191 0.000 1.201 9 Q HN 0.745 nan 8.270 nan 0.000 0.389 10 A N 4.042 126.931 122.820 0.115 0.000 2.076 10 A HA -0.205 4.113 4.320 -0.003 0.000 0.220 10 A C 1.461 179.062 177.584 0.029 0.000 1.160 10 A CA 1.865 53.945 52.037 0.071 0.000 0.653 10 A CB -0.357 18.673 19.000 0.051 0.000 0.801 10 A HN 0.925 nan 8.150 nan 0.000 0.455 11 E N -0.715 119.499 120.200 0.024 0.000 2.276 11 E HA 0.110 4.458 4.350 -0.003 0.000 0.193 11 E C 1.700 178.259 176.600 -0.068 0.000 0.983 11 E CA 0.278 56.669 56.400 -0.015 0.000 0.861 11 E CB -0.074 29.626 29.700 -0.000 0.000 0.817 11 E HN 0.653 nan 8.360 nan 0.000 0.485 12 I N 1.080 121.615 120.570 -0.060 0.000 2.226 12 I HA -0.256 3.912 4.170 -0.003 0.000 0.245 12 I C 2.199 178.132 176.117 -0.307 0.000 1.100 12 I CA 1.127 62.303 61.300 -0.207 0.000 1.374 12 I CB -0.332 37.642 38.000 -0.044 0.000 1.057 12 I HN 0.126 nan 8.210 nan 0.000 0.413 13 T N 0.205 114.654 114.554 -0.175 0.000 2.708 13 T HA -0.216 4.132 4.350 -0.003 0.000 0.266 13 T C 1.862 176.451 174.700 -0.185 0.000 1.037 13 T CA 1.320 63.297 62.100 -0.206 0.000 1.146 13 T CB -0.240 68.598 68.868 -0.051 0.000 0.865 13 T HN 0.380 nan 8.240 nan 0.000 0.435 14 Q N 0.191 119.919 119.800 -0.121 0.000 2.029 14 Q HA -0.178 4.160 4.340 -0.003 0.000 0.209 14 Q C 2.378 178.299 176.000 -0.133 0.000 0.999 14 Q CA 1.611 57.351 55.803 -0.106 0.000 0.857 14 Q CB -0.511 28.182 28.738 -0.075 0.000 0.926 14 Q HN 0.326 nan 8.270 nan 0.000 0.415 15 L N 0.512 121.644 121.223 -0.151 0.000 2.013 15 L HA -0.218 4.120 4.340 -0.003 0.000 0.212 15 L C 2.153 178.931 176.870 -0.153 0.000 1.073 15 L CA 1.869 56.629 54.840 -0.133 0.000 0.753 15 L CB -0.471 41.489 42.059 -0.166 0.000 0.890 15 L HN 0.282 nan 8.230 nan 0.000 0.432 16 M N -1.527 117.913 119.600 -0.266 0.000 2.149 16 M HA -0.200 4.278 4.480 -0.003 0.000 0.261 16 M C 2.250 178.399 176.300 -0.252 0.000 1.064 16 M CA 1.799 56.910 55.300 -0.315 0.000 1.102 16 M CB -0.528 31.735 32.600 -0.562 0.000 1.369 16 M HN 0.279 nan 8.290 nan 0.000 0.408 17 S N 0.767 116.344 115.700 -0.206 0.000 2.371 17 S HA 0.035 4.503 4.470 -0.003 0.000 0.224 17 S C 1.856 176.383 174.600 -0.121 0.000 1.029 17 S CA 0.863 58.970 58.200 -0.155 0.000 0.978 17 S CB -0.236 62.888 63.200 -0.127 0.000 0.833 17 S HN 0.408 nan 8.310 nan 0.000 0.466 18 L N 0.985 122.143 121.223 -0.107 0.000 2.187 18 L HA -0.105 4.233 4.340 -0.003 0.000 0.213 18 L C 1.987 178.809 176.870 -0.080 0.000 1.100 18 L CA 1.038 55.821 54.840 -0.095 0.000 0.765 18 L CB -0.563 41.439 42.059 -0.095 0.000 0.904 18 L HN 0.353 nan 8.230 nan 0.000 0.437 19 I N -0.294 120.243 120.570 -0.055 0.000 2.296 19 I HA -0.233 3.935 4.170 -0.003 0.000 0.242 19 I C 2.331 178.420 176.117 -0.046 0.000 1.087 19 I CA 1.126 62.421 61.300 -0.008 0.000 1.393 19 I CB -0.082 37.959 38.000 0.069 0.000 1.093 19 I HN 0.102 nan 8.210 nan 0.000 0.421 20 I N 1.103 121.632 120.570 -0.068 0.000 2.454 20 I HA -0.256 3.912 4.170 -0.003 0.000 0.254 20 I C 1.616 177.666 176.117 -0.111 0.000 1.156 20 I CA 1.288 62.545 61.300 -0.070 0.000 1.433 20 I CB -0.363 37.581 38.000 -0.094 0.000 1.082 20 I HN 0.377 nan 8.210 nan 0.000 0.432 21 N N -1.278 117.339 118.700 -0.139 0.000 2.297 21 N HA 0.066 4.804 4.740 -0.003 0.000 0.208 21 N C 1.544 176.900 175.510 -0.255 0.000 1.176 21 N CA 0.503 53.454 53.050 -0.166 0.000 0.882 21 N CB 0.734 39.157 38.487 -0.108 0.000 1.134 21 N HN 0.130 nan 8.380 nan 0.000 0.489 22 T N 0.643 115.056 114.554 -0.235 0.000 3.033 22 T HA 0.109 4.457 4.350 -0.003 0.000 0.248 22 T C 0.783 175.284 174.700 -0.331 0.000 1.040 22 T CA 0.151 62.115 62.100 -0.227 0.000 1.133 22 T CB 0.629 69.424 68.868 -0.121 0.000 0.895 22 T HN -0.018 nan 8.240 nan 0.000 0.465 23 V N 0.731 120.467 119.914 -0.297 0.000 2.539 23 V HA 0.475 4.593 4.120 -0.003 0.000 0.292 23 V C -0.216 175.676 176.094 -0.338 0.000 1.045 23 V CA -0.523 61.660 62.300 -0.196 0.000 0.945 23 V CB 1.232 33.032 31.823 -0.038 0.000 0.993 23 V HN 0.404 nan 8.190 nan 0.000 0.464 24 Y N 3.042 123.360 120.300 0.030 0.000 2.763 24 Y HA 0.318 4.866 4.550 -0.004 0.000 0.230 24 Y C 1.811 177.739 175.900 0.046 0.000 1.030 24 Y CA 0.847 58.967 58.100 0.033 0.000 1.462 24 Y CB -0.517 37.958 38.460 0.025 0.000 1.299 24 Y HN 0.754 nan 8.280 nan 0.000 0.491 25 S N 0.476 116.317 115.700 0.235 0.000 2.681 25 S HA 0.209 4.677 4.470 -0.003 0.000 0.270 25 S C 0.223 174.899 174.600 0.126 0.000 1.209 25 S CA -0.209 58.084 58.200 0.155 0.000 0.988 25 S CB 0.799 64.073 63.200 0.124 0.000 1.006 25 S HN 0.489 nan 8.310 nan 0.000 0.558 26 N N -0.038 118.733 118.700 0.118 0.000 2.756 26 N HA -0.152 4.586 4.740 -0.003 0.000 0.248 26 N C 0.072 175.647 175.510 0.109 0.000 1.062 26 N CA 0.800 53.913 53.050 0.106 0.000 0.696 26 N CB -1.418 37.119 38.487 0.083 0.000 0.946 26 N HN 0.742 nan 8.380 nan 0.000 0.548 27 K N -0.058 120.429 120.400 0.145 0.000 2.487 27 K HA -0.052 4.266 4.320 -0.003 0.000 0.192 27 K C 1.339 178.067 176.600 0.213 0.000 1.027 27 K CA 0.991 57.366 56.287 0.148 0.000 1.054 27 K CB 0.098 32.676 32.500 0.130 0.000 0.824 27 K HN 0.655 nan 8.250 nan 0.000 0.510 28 E N 1.120 121.449 120.200 0.215 0.000 2.478 28 E HA -0.145 4.203 4.350 -0.003 0.000 0.198 28 E C 1.524 178.095 176.600 -0.047 0.000 1.046 28 E CA 0.631 57.136 56.400 0.176 0.000 0.870 28 E CB -0.547 29.288 29.700 0.225 0.000 0.818 28 E HN 0.386 nan 8.360 nan 0.000 0.527 29 I N -0.587 119.968 120.570 -0.025 0.000 2.830 29 I HA -0.042 4.126 4.170 -0.003 0.000 0.263 29 I C 2.195 178.230 176.117 -0.136 0.000 1.230 29 I CA 0.370 61.590 61.300 -0.133 0.000 1.480 29 I CB -0.880 37.067 38.000 -0.089 0.000 1.095 29 I HN 0.134 nan 8.210 nan 0.000 0.455 30 F N 0.721 120.578 119.950 -0.155 0.000 2.250 30 F HA -0.118 4.407 4.527 -0.004 0.000 0.301 30 F C 1.896 177.595 175.800 -0.167 0.000 1.077 30 F CA 1.177 59.073 58.000 -0.174 0.000 1.348 30 F CB -0.836 38.029 39.000 -0.225 0.000 1.040 30 F HN 0.156 nan 8.300 nan 0.000 0.509 31 L N 2.219 122.640 121.223 -1.336 0.000 2.027 31 L HA -0.099 4.239 4.340 -0.003 0.000 0.206 31 L C 2.965 179.576 176.870 -0.433 0.000 1.074 31 L CA 2.152 56.362 54.840 -1.051 0.000 0.745 31 L CB -0.892 40.615 42.059 -0.920 0.000 0.898 31 L HN 0.341 nan 8.230 nan 0.000 0.433 32 R N -1.163 119.156 120.500 -0.303 0.000 2.148 32 R HA -0.110 4.228 4.340 -0.003 0.000 0.227 32 R C 1.660 177.892 176.300 -0.112 0.000 1.103 32 R CA 1.267 57.279 56.100 -0.147 0.000 0.983 32 R CB -0.800 29.443 30.300 -0.094 0.000 0.874 32 R HN 0.360 nan 8.270 nan 0.000 0.451 33 E N 1.522 121.645 120.200 -0.129 0.000 2.072 33 E HA -0.086 4.262 4.350 -0.003 0.000 0.191 33 E C 2.175 178.734 176.600 -0.068 0.000 0.985 33 E CA 1.042 57.395 56.400 -0.078 0.000 0.801 33 E CB -0.105 29.559 29.700 -0.060 0.000 0.750 33 E HN 0.455 nan 8.360 nan 0.000 0.452 34 L N 0.227 121.391 121.223 -0.098 0.000 2.341 34 L HA 0.064 4.402 4.340 -0.003 0.000 0.214 34 L C 2.359 179.187 176.870 -0.070 0.000 1.115 34 L CA 0.283 55.083 54.840 -0.066 0.000 0.820 34 L CB -0.128 41.897 42.059 -0.057 0.000 0.944 34 L HN 0.041 nan 8.230 nan 0.000 0.452 35 I N -1.045 119.473 120.570 -0.086 0.000 2.480 35 I HA -0.197 3.971 4.170 -0.003 0.000 0.251 35 I C 2.760 178.860 176.117 -0.029 0.000 1.124 35 I CA 0.825 62.092 61.300 -0.055 0.000 1.444 35 I CB -0.061 37.908 38.000 -0.052 0.000 1.098 35 I HN 0.184 nan 8.210 nan 0.000 0.428 36 S N 1.389 117.071 115.700 -0.029 0.000 2.356 36 S HA -0.221 4.247 4.470 -0.003 0.000 0.223 36 S C 1.680 176.266 174.600 -0.023 0.000 1.032 36 S CA 2.077 60.271 58.200 -0.010 0.000 1.005 36 S CB -0.528 62.664 63.200 -0.013 0.000 0.867 36 S HN 0.480 nan 8.310 nan 0.000 0.449 37 N N 0.975 119.651 118.700 -0.040 0.000 2.166 37 N HA -0.028 4.710 4.740 -0.003 0.000 0.186 37 N C 2.066 177.528 175.510 -0.081 0.000 1.019 37 N CA 0.960 53.975 53.050 -0.058 0.000 0.856 37 N CB -0.339 38.115 38.487 -0.055 0.000 0.993 37 N HN 0.523 nan 8.380 nan 0.000 0.426 38 A N 0.458 123.229 122.820 -0.082 0.000 1.902 38 A HA -0.168 4.150 4.320 -0.003 0.000 0.217 38 A C 2.320 179.812 177.584 -0.154 0.000 1.181 38 A CA 1.700 53.662 52.037 -0.124 0.000 0.623 38 A CB -0.760 18.174 19.000 -0.110 0.000 0.818 38 A HN 0.266 nan 8.150 nan 0.000 0.443 39 S N -0.489 115.171 115.700 -0.066 0.000 2.371 39 S HA -0.141 4.327 4.470 -0.003 0.000 0.224 39 S C 1.564 176.172 174.600 0.013 0.000 1.029 39 S CA 1.437 59.647 58.200 0.016 0.000 0.978 39 S CB -0.474 62.821 63.200 0.158 0.000 0.833 39 S HN 0.554 nan 8.310 nan 0.000 0.466 40 D N 1.278 121.669 120.400 -0.016 0.000 2.218 40 D HA 0.053 4.691 4.640 -0.003 0.000 0.204 40 D C 1.918 178.181 176.300 -0.063 0.000 0.976 40 D CA 1.111 55.095 54.000 -0.027 0.000 0.853 40 D CB -0.330 40.444 40.800 -0.043 0.000 0.939 40 D HN 0.488 nan 8.370 nan 0.000 0.481 41 A N -0.060 122.696 122.820 -0.108 0.000 1.984 41 A HA 0.066 4.384 4.320 -0.003 0.000 0.214 41 A C 2.218 179.705 177.584 -0.161 0.000 1.173 41 A CA 0.254 52.212 52.037 -0.132 0.000 0.673 41 A CB -0.397 18.510 19.000 -0.154 0.000 0.830 41 A HN 0.154 nan 8.150 nan 0.000 0.453 42 L N -0.406 120.662 121.223 -0.258 0.000 2.109 42 L HA -0.142 4.196 4.340 -0.003 0.000 0.207 42 L C 1.920 178.715 176.870 -0.125 0.000 1.086 42 L CA 1.061 55.660 54.840 -0.401 0.000 0.760 42 L CB -0.458 40.947 42.059 -1.091 0.000 0.910 42 L HN 0.252 nan 8.230 nan 0.000 0.437 43 D N 0.436 120.856 120.400 0.035 0.000 2.104 43 D HA -0.194 4.444 4.640 -0.003 0.000 0.194 43 D C 2.179 178.538 176.300 0.099 0.000 0.994 43 D CA 1.280 55.371 54.000 0.152 0.000 0.830 43 D CB -0.034 40.829 40.800 0.106 0.000 0.959 43 D HN 0.257 nan 8.370 nan 0.000 0.452 44 K N -0.118 120.297 120.400 0.026 0.000 2.097 44 K HA -0.106 4.212 4.320 -0.003 0.000 0.205 44 K C 2.125 178.764 176.600 0.065 0.000 1.050 44 K CA 0.405 56.710 56.287 0.031 0.000 0.938 44 K CB -0.067 32.417 32.500 -0.026 0.000 0.718 44 K HN 0.109 nan 8.250 nan 0.000 0.442 45 I N 1.506 122.086 120.570 0.018 0.000 2.353 45 I HA -0.191 3.977 4.170 -0.003 0.000 0.248 45 I C 2.349 178.497 176.117 0.051 0.000 1.119 45 I CA 1.219 62.528 61.300 0.014 0.000 1.417 45 I CB -0.151 37.826 38.000 -0.038 0.000 1.078 45 I HN -0.009 nan 8.210 nan 0.000 0.421 46 R N -1.113 119.438 120.500 0.084 0.000 2.115 46 R HA -0.237 4.101 4.340 -0.003 0.000 0.230 46 R C 2.354 178.722 176.300 0.114 0.000 1.111 46 R CA 1.583 57.749 56.100 0.110 0.000 0.976 46 R CB -0.552 29.854 30.300 0.177 0.000 0.870 46 R HN 0.459 nan 8.270 nan 0.000 0.445 47 Y N 1.244 121.557 120.300 0.023 0.000 2.153 47 Y HA -0.146 4.401 4.550 -0.004 0.000 0.289 47 Y C 2.287 178.189 175.900 0.003 0.000 1.127 47 Y CA 1.979 60.087 58.100 0.012 0.000 1.131 47 Y CB -0.100 38.364 38.460 0.007 0.000 0.995 47 Y HN -0.052 nan 8.280 nan 0.000 0.505 48 K N -0.051 120.435 120.400 0.144 0.000 2.152 48 K HA -0.201 4.117 4.320 -0.003 0.000 0.206 48 K C 2.154 178.739 176.600 -0.025 0.000 1.048 48 K CA 1.732 58.050 56.287 0.052 0.000 0.933 48 K CB -0.383 32.156 32.500 0.065 0.000 0.721 48 K HN 0.459 nan 8.250 nan 0.000 0.447 49 S N 0.407 116.097 115.700 -0.018 0.000 2.481 49 S HA -0.051 4.417 4.470 -0.003 0.000 0.231 49 S C 1.918 176.485 174.600 -0.056 0.000 0.996 49 S CA 0.419 58.605 58.200 -0.025 0.000 0.942 49 S CB -0.350 62.849 63.200 -0.002 0.000 0.768 49 S HN 0.322 nan 8.310 nan 0.000 0.520 50 L N 0.945 122.101 121.223 -0.111 0.000 2.042 50 L HA -0.040 4.298 4.340 -0.003 0.000 0.210 50 L C 2.419 179.220 176.870 -0.116 0.000 1.076 50 L CA 1.484 56.239 54.840 -0.141 0.000 0.749 50 L CB -0.505 41.395 42.059 -0.265 0.000 0.893 50 L HN 0.365 nan 8.230 nan 0.000 0.432 51 S N -2.451 113.177 115.700 -0.120 0.000 2.539 51 S HA 0.049 4.517 4.470 -0.003 0.000 0.221 51 S C 0.135 174.706 174.600 -0.048 0.000 0.987 51 S CA -0.077 58.075 58.200 -0.080 0.000 0.929 51 S CB 0.273 63.422 63.200 -0.084 0.000 0.832 51 S HN 0.245 nan 8.310 nan 0.000 0.492 52 D N 0.864 121.239 120.400 -0.042 0.000 2.517 52 D HA 0.307 4.945 4.640 -0.003 0.000 0.263 52 D C -2.397 173.892 176.300 -0.018 0.000 1.233 52 D CA -1.887 52.099 54.000 -0.024 0.000 0.849 52 D CB 1.222 42.013 40.800 -0.015 0.000 1.261 52 D HN -0.091 nan 8.370 nan 0.000 0.516 53 P HA -0.105 nan 4.420 nan 0.000 0.219 53 P C 1.133 178.431 177.300 -0.004 0.000 1.146 53 P CA 0.944 64.037 63.100 -0.011 0.000 0.808 53 P CB 0.412 32.105 31.700 -0.011 0.000 0.779 54 K N -0.516 119.882 120.400 -0.004 0.000 2.362 54 K HA -0.115 4.203 4.320 -0.003 0.000 0.200 54 K C 2.024 178.625 176.600 0.002 0.000 1.046 54 K CA 0.756 57.043 56.287 0.000 0.000 0.952 54 K CB -0.204 32.296 32.500 -0.000 0.000 0.753 54 K HN 0.190 nan 8.250 nan 0.000 0.466 55 Q N 0.359 120.159 119.800 -0.000 0.000 2.291 55 Q HA -0.112 4.226 4.340 -0.003 0.000 0.206 55 Q C 1.861 177.862 176.000 0.002 0.000 0.976 55 Q CA 1.051 56.854 55.803 0.000 0.000 0.875 55 Q CB 0.008 28.745 28.738 -0.001 0.000 0.927 55 Q HN 0.407 nan 8.270 nan 0.000 0.450 56 L N 0.216 121.442 121.223 0.006 0.000 2.446 56 L HA -0.038 4.300 4.340 -0.003 0.000 0.219 56 L C 1.909 178.789 176.870 0.016 0.000 1.116 56 L CA 0.281 55.128 54.840 0.011 0.000 0.844 56 L CB 0.007 42.076 42.059 0.017 0.000 0.970 56 L HN 0.170 nan 8.230 nan 0.000 0.457 57 E N -0.299 119.909 120.200 0.013 0.000 2.204 57 E HA -0.175 4.173 4.350 -0.003 0.000 0.194 57 E C 1.864 178.475 176.600 0.019 0.000 0.989 57 E CA 1.652 58.062 56.400 0.016 0.000 0.824 57 E CB -0.011 29.697 29.700 0.012 0.000 0.756 57 E HN 0.527 nan 8.360 nan 0.000 0.477 58 T N -1.150 113.414 114.554 0.016 0.000 3.113 58 T HA -0.061 4.287 4.350 -0.003 0.000 0.263 58 T C 0.610 175.325 174.700 0.026 0.000 1.143 58 T CA 0.631 62.742 62.100 0.018 0.000 1.090 58 T CB 0.172 69.048 68.868 0.013 0.000 0.922 58 T HN -0.061 nan 8.240 nan 0.000 0.521 59 E N 0.742 120.961 120.200 0.031 0.000 2.595 59 E HA 0.191 4.539 4.350 -0.003 0.000 0.377 59 E C -2.574 174.061 176.600 0.059 0.000 1.055 59 E CA -1.180 55.251 56.400 0.053 0.000 0.722 59 E CB 0.499 30.225 29.700 0.043 0.000 1.481 59 E HN -0.007 nan 8.360 nan 0.000 0.392 60 P HA -0.026 nan 4.420 nan 0.000 0.225 60 P C -0.311 177.040 177.300 0.086 0.000 1.148 60 P CA 0.643 63.779 63.100 0.059 0.000 0.779 60 P CB 0.349 32.077 31.700 0.047 0.000 0.780 61 D N 0.179 120.659 120.400 0.134 0.000 2.198 61 D HA 0.324 4.962 4.640 -0.003 0.000 0.245 61 D C 0.025 176.482 176.300 0.261 0.000 1.079 61 D CA -0.172 53.950 54.000 0.203 0.000 0.854 61 D CB 0.819 41.749 40.800 0.216 0.000 1.148 61 D HN -0.009 nan 8.370 nan 0.000 0.456 62 L N 4.238 125.591 121.223 0.215 0.000 2.265 62 L HA 0.541 4.879 4.340 -0.003 0.000 0.289 62 L C -0.600 176.400 176.870 0.216 0.000 1.033 62 L CA -0.830 54.070 54.840 0.100 0.000 0.814 62 L CB -0.176 41.950 42.059 0.113 0.000 1.203 62 L HN 0.364 nan 8.230 nan 0.000 0.423 63 F N 2.162 122.087 119.950 -0.041 0.000 2.686 63 F HA 0.745 5.270 4.527 -0.003 0.000 0.311 63 F C -1.287 174.481 175.800 -0.053 0.000 1.128 63 F CA -1.234 56.767 58.000 0.000 0.000 0.946 63 F CB 1.296 40.305 39.000 0.014 0.000 1.336 63 F HN 0.063 nan 8.300 nan 0.000 0.457 64 I N 2.235 122.908 120.570 0.173 0.000 2.433 64 I HA 0.564 4.732 4.170 -0.003 0.000 0.292 64 I C -0.741 175.529 176.117 0.256 0.000 1.001 64 I CA -0.760 60.586 61.300 0.077 0.000 1.119 64 I CB 2.113 40.136 38.000 0.038 0.000 1.289 64 I HN 0.736 nan 8.210 nan 0.000 0.438 65 R N 6.960 127.601 120.500 0.234 0.000 2.502 65 R HA 0.650 4.988 4.340 -0.003 0.000 0.300 65 R C -1.735 174.631 176.300 0.110 0.000 0.984 65 R CA -0.541 55.691 56.100 0.220 0.000 0.882 65 R CB 1.553 32.055 30.300 0.338 0.000 1.180 65 R HN 0.631 nan 8.270 nan 0.000 0.444 66 I N 3.194 123.807 120.570 0.071 0.000 2.377 66 I HA 0.313 4.481 4.170 -0.003 0.000 0.293 66 I C -0.357 175.785 176.117 0.041 0.000 0.987 66 I CA -0.579 60.749 61.300 0.047 0.000 1.185 66 I CB 2.328 40.349 38.000 0.035 0.000 1.341 66 I HN 0.538 nan 8.210 nan 0.000 0.455 67 T N 6.661 121.235 114.554 0.033 0.000 2.892 67 T HA 0.357 4.705 4.350 -0.003 0.000 0.311 67 T C -2.607 172.104 174.700 0.018 0.000 1.033 67 T CA -1.377 60.737 62.100 0.024 0.000 0.991 67 T CB 1.418 70.296 68.868 0.018 0.000 0.981 67 T HN 0.211 nan 8.240 nan 0.000 0.457 68 P HA 0.344 nan 4.420 nan 0.000 0.276 68 P C -0.542 176.765 177.300 0.011 0.000 1.230 68 P CA -0.578 62.538 63.100 0.026 0.000 0.776 68 P CB 0.587 32.309 31.700 0.038 0.000 0.888 69 K N 4.592 124.993 120.400 0.002 0.000 2.753 69 K HA 0.227 4.545 4.320 -0.003 0.000 0.185 69 K C -2.111 174.491 176.600 0.005 0.000 1.071 69 K CA -1.554 54.731 56.287 -0.003 0.000 0.999 69 K CB 1.222 33.709 32.500 -0.022 0.000 1.244 69 K HN 0.204 nan 8.250 nan 0.000 0.594 70 P HA -0.292 nan 4.420 nan 0.000 0.218 70 P C 1.234 178.547 177.300 0.021 0.000 1.154 70 P CA 1.371 64.483 63.100 0.019 0.000 0.872 70 P CB 0.373 32.083 31.700 0.017 0.000 0.790 71 E N -0.229 119.983 120.200 0.020 0.000 2.051 71 E HA -0.241 4.107 4.350 -0.003 0.000 0.192 71 E C 1.174 177.795 176.600 0.035 0.000 0.991 71 E CA 1.268 57.683 56.400 0.025 0.000 0.799 71 E CB -0.262 29.451 29.700 0.022 0.000 0.748 71 E HN 0.254 nan 8.360 nan 0.000 0.449 72 Q N 0.160 119.981 119.800 0.035 0.000 2.222 72 Q HA 0.178 4.516 4.340 -0.003 0.000 0.206 72 Q C -0.585 175.453 176.000 0.064 0.000 0.877 72 Q CA 0.046 55.885 55.803 0.059 0.000 0.958 72 Q CB 0.465 29.241 28.738 0.063 0.000 1.075 72 Q HN 0.126 nan 8.270 nan 0.000 0.483 73 K N -0.489 119.936 120.400 0.043 0.000 3.077 73 K HA -0.168 4.150 4.320 -0.003 0.000 0.264 73 K C -0.978 175.629 176.600 0.012 0.000 1.008 73 K CA 0.294 56.607 56.287 0.044 0.000 0.740 73 K CB -1.994 30.549 32.500 0.073 0.000 1.273 73 K HN 0.086 nan 8.250 nan 0.000 0.477 74 V N 1.065 120.953 119.914 -0.044 0.000 2.555 74 V HA 0.498 4.616 4.120 -0.003 0.000 0.302 74 V C -0.351 175.688 176.094 -0.091 0.000 1.038 74 V CA -0.980 61.229 62.300 -0.151 0.000 0.887 74 V CB 1.820 33.465 31.823 -0.298 0.000 0.991 74 V HN 0.224 nan 8.190 nan 0.000 0.434 75 L N 4.275 125.443 121.223 -0.091 0.000 2.333 75 L HA 0.625 4.963 4.340 -0.003 0.000 0.280 75 L C -0.258 176.581 176.870 -0.051 0.000 1.004 75 L CA 0.258 55.084 54.840 -0.024 0.000 0.820 75 L CB 1.562 43.654 42.059 0.055 0.000 1.247 75 L HN 0.705 nan 8.230 nan 0.000 0.416 76 E N 4.692 124.875 120.200 -0.028 0.000 2.195 76 E HA 0.563 4.911 4.350 -0.003 0.000 0.271 76 E C -1.318 175.287 176.600 0.008 0.000 0.923 76 E CA -0.656 55.729 56.400 -0.025 0.000 0.790 76 E CB 2.368 32.051 29.700 -0.029 0.000 1.155 76 E HN 0.427 nan 8.360 nan 0.000 0.402 77 I N 2.469 123.044 120.570 0.008 0.000 2.493 77 I HA 0.274 4.442 4.170 -0.003 0.000 0.279 77 I C -0.286 175.829 176.117 -0.002 0.000 1.045 77 I CA -0.270 61.035 61.300 0.009 0.000 1.106 77 I CB 1.324 39.324 38.000 0.000 0.000 1.216 77 I HN 0.256 nan 8.210 nan 0.000 0.459 78 R N 4.267 124.774 120.500 0.011 0.000 2.668 78 R HA 0.732 5.070 4.340 -0.003 0.000 0.279 78 R C -1.359 174.870 176.300 -0.119 0.000 0.976 78 R CA -0.477 55.611 56.100 -0.020 0.000 0.978 78 R CB 1.497 31.828 30.300 0.053 0.000 1.133 78 R HN 0.775 nan 8.270 nan 0.000 0.484 79 D N -0.462 119.793 120.400 -0.242 0.000 2.596 79 D HA 0.140 4.778 4.640 -0.003 0.000 0.234 79 D C -0.926 175.056 176.300 -0.530 0.000 1.181 79 D CA -0.811 52.921 54.000 -0.447 0.000 0.856 79 D CB 1.903 42.510 40.800 -0.323 0.000 1.498 79 D HN 0.343 nan 8.370 nan 0.000 0.446 80 S N -0.353 114.919 115.700 -0.714 0.000 2.506 80 S HA 0.510 4.978 4.470 -0.003 0.000 0.245 80 S C 0.899 175.309 174.600 -0.318 0.000 1.088 80 S CA -0.534 57.376 58.200 -0.484 0.000 1.099 80 S CB -0.190 62.701 63.200 -0.515 0.000 0.805 80 S HN 0.695 nan 8.310 nan 0.000 0.461 81 G N 1.240 109.861 108.800 -0.298 0.000 2.486 81 G HA2 0.380 4.338 3.960 -0.003 0.000 0.272 81 G HA3 0.380 4.338 3.960 -0.003 0.000 0.272 81 G C 0.762 175.572 174.900 -0.150 0.000 1.426 81 G CA -0.563 44.398 45.100 -0.230 0.000 1.058 81 G HN 0.427 nan 8.290 nan 0.000 0.531 82 I N -0.287 120.212 120.570 -0.119 0.000 2.493 82 I HA 0.149 4.317 4.170 -0.003 0.000 0.254 82 I C 1.371 177.440 176.117 -0.079 0.000 1.160 82 I CA 1.562 62.813 61.300 -0.082 0.000 1.445 82 I CB -0.455 37.505 38.000 -0.066 0.000 1.086 82 I HN 0.947 nan 8.210 nan 0.000 0.433 83 G N 0.826 109.568 108.800 -0.097 0.000 2.756 83 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.678 83 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.678 83 G C -0.616 174.228 174.900 -0.093 0.000 1.349 83 G CA -0.335 44.713 45.100 -0.086 0.000 0.847 83 G HN 0.205 nan 8.290 nan 0.000 0.548 84 M N 0.910 120.456 119.600 -0.089 0.000 2.457 84 M HA 0.525 5.003 4.480 -0.003 0.000 0.300 84 M C 0.747 176.993 176.300 -0.089 0.000 1.141 84 M CA -0.398 54.835 55.300 -0.112 0.000 0.901 84 M CB 2.609 35.109 32.600 -0.167 0.000 1.687 84 M HN 1.118 nan 8.290 nan 0.000 0.449 85 T N -1.800 112.689 114.554 -0.109 0.000 2.847 85 T HA 0.324 4.672 4.350 -0.003 0.000 0.279 85 T C 0.927 175.493 174.700 -0.224 0.000 0.984 85 T CA -0.705 61.316 62.100 -0.132 0.000 0.988 85 T CB 1.375 70.178 68.868 -0.108 0.000 1.040 85 T HN 0.823 nan 8.240 nan 0.000 0.528 86 K N 0.248 120.413 120.400 -0.391 0.000 2.074 86 K HA -0.150 4.168 4.320 -0.003 0.000 0.209 86 K C 2.369 178.810 176.600 -0.266 0.000 1.048 86 K CA 1.472 57.455 56.287 -0.507 0.000 0.926 86 K CB -0.895 31.107 32.500 -0.831 0.000 0.713 86 K HN 0.726 nan 8.250 nan 0.000 0.444 87 A N 1.382 124.083 122.820 -0.199 0.000 1.933 87 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 87 A C 1.770 179.267 177.584 -0.146 0.000 1.175 87 A CA 1.666 53.621 52.037 -0.137 0.000 0.628 87 A CB -0.371 18.574 19.000 -0.093 0.000 0.814 87 A HN 0.538 nan 8.150 nan 0.000 0.444 88 E N 0.019 120.123 120.200 -0.160 0.000 2.072 88 E HA -0.068 4.280 4.350 -0.003 0.000 0.190 88 E C 1.917 178.372 176.600 -0.242 0.000 0.982 88 E CA 0.805 57.099 56.400 -0.176 0.000 0.803 88 E CB -0.351 29.251 29.700 -0.164 0.000 0.755 88 E HN 0.585 nan 8.360 nan 0.000 0.453 89 L N 1.080 122.153 121.223 -0.251 0.000 2.043 89 L HA -0.243 4.095 4.340 -0.003 0.000 0.212 89 L C 2.530 179.194 176.870 -0.344 0.000 1.075 89 L CA 1.233 55.876 54.840 -0.328 0.000 0.752 89 L CB -0.445 41.520 42.059 -0.156 0.000 0.891 89 L HN 0.184 nan 8.230 nan 0.000 0.432 90 I N -0.456 119.983 120.570 -0.219 0.000 2.163 90 I HA -0.269 3.899 4.170 -0.003 0.000 0.240 90 I C 2.204 178.224 176.117 -0.162 0.000 1.081 90 I CA 1.202 62.382 61.300 -0.201 0.000 1.353 90 I CB -0.428 37.396 38.000 -0.293 0.000 1.054 90 I HN 0.350 nan 8.210 nan 0.000 0.407 91 N N 1.244 119.854 118.700 -0.149 0.000 2.135 91 N HA -0.129 4.609 4.740 -0.003 0.000 0.186 91 N C 1.474 176.908 175.510 -0.126 0.000 1.027 91 N CA 1.435 54.426 53.050 -0.098 0.000 0.849 91 N CB -0.685 37.752 38.487 -0.082 0.000 1.002 91 N HN 0.411 nan 8.380 nan 0.000 0.425 92 N N -0.012 118.561 118.700 -0.212 0.000 2.494 92 N HA 0.098 4.836 4.740 -0.003 0.000 0.182 92 N C 0.196 175.501 175.510 -0.341 0.000 1.076 92 N CA 0.313 53.213 53.050 -0.250 0.000 0.908 92 N CB 0.321 38.628 38.487 -0.301 0.000 0.967 92 N HN 0.135 nan 8.380 nan 0.000 0.449 93 L N -0.855 120.102 121.223 -0.443 0.000 3.291 93 L HA 0.438 4.776 4.340 -0.003 0.000 0.307 93 L C 0.770 177.503 176.870 -0.230 0.000 1.303 93 L CA -0.385 54.105 54.840 -0.583 0.000 0.949 93 L CB 0.893 42.062 42.059 -1.482 0.000 1.375 93 L HN 0.173 nan 8.230 nan 0.000 0.596 94 G N -0.317 108.487 108.800 0.007 0.000 4.444 94 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.158 94 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.158 94 G C 1.022 176.105 174.900 0.305 0.000 1.789 94 G CA 0.515 45.721 45.100 0.178 0.000 0.886 94 G HN 0.157 nan 8.290 nan 0.000 0.284 95 T N 0.506 115.204 114.554 0.240 0.000 2.746 95 T HA 0.208 4.556 4.350 -0.003 0.000 0.267 95 T C 1.310 176.103 174.700 0.155 0.000 1.039 95 T CA 1.198 63.434 62.100 0.227 0.000 1.142 95 T CB -0.297 68.681 68.868 0.183 0.000 0.866 95 T HN 0.462 nan 8.240 nan 0.000 0.444 96 I N 1.720 122.354 120.570 0.106 0.000 2.336 96 I HA 0.546 4.714 4.170 -0.003 0.000 0.292 96 I C 0.242 176.414 176.117 0.092 0.000 0.991 96 I CA -1.320 60.028 61.300 0.080 0.000 1.227 96 I CB 1.406 39.430 38.000 0.040 0.000 1.366 96 I HN 0.114 nan 8.210 nan 0.000 0.466 97 A N 6.472 129.344 122.820 0.087 0.000 2.805 97 A HA 0.160 4.478 4.320 -0.003 0.000 0.301 97 A C 0.476 178.100 177.584 0.066 0.000 1.557 97 A CA -0.401 51.685 52.037 0.081 0.000 1.254 97 A CB -0.320 18.721 19.000 0.069 0.000 1.114 97 A HN 0.821 nan 8.150 nan 0.000 0.553 98 K N 2.361 122.804 120.400 0.071 0.000 2.569 98 K HA -0.014 4.304 4.320 -0.003 0.000 0.280 98 K C 0.559 177.199 176.600 0.067 0.000 0.984 98 K CA 0.512 56.835 56.287 0.059 0.000 1.064 98 K CB 0.293 32.832 32.500 0.065 0.000 0.866 98 K HN 0.570 nan 8.250 nan 0.000 0.492 99 S N 3.050 118.784 115.700 0.056 0.000 2.596 99 S HA 0.218 4.686 4.470 -0.003 0.000 0.298 99 S C 0.991 175.651 174.600 0.100 0.000 1.255 99 S CA 0.995 59.234 58.200 0.066 0.000 1.083 99 S CB -0.336 62.893 63.200 0.047 0.000 0.837 99 S HN 0.958 nan 8.310 nan 0.000 0.499 100 G N 3.716 112.596 108.800 0.132 0.000 2.231 100 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.206 100 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.206 100 G C 0.916 175.945 174.900 0.216 0.000 0.996 100 G CA 0.373 45.610 45.100 0.229 0.000 0.645 100 G HN 0.710 nan 8.290 nan 0.000 0.498 101 T N 0.531 115.163 114.554 0.130 0.000 2.652 101 T HA -0.107 4.241 4.350 -0.003 0.000 0.267 101 T C 2.162 176.902 174.700 0.068 0.000 1.039 101 T CA 2.037 64.188 62.100 0.086 0.000 1.153 101 T CB -0.164 68.723 68.868 0.033 0.000 0.863 101 T HN 0.589 nan 8.240 nan 0.000 0.428 102 K N 0.928 121.359 120.400 0.051 0.000 2.155 102 K HA 0.096 4.414 4.320 -0.003 0.000 0.203 102 K C 2.429 179.034 176.600 0.008 0.000 1.052 102 K CA 1.039 57.337 56.287 0.018 0.000 0.948 102 K CB -0.281 32.231 32.500 0.020 0.000 0.728 102 K HN 0.252 nan 8.250 nan 0.000 0.448 103 A N 0.735 123.595 122.820 0.068 0.000 1.933 103 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 103 A C 1.966 179.458 177.584 -0.153 0.000 1.175 103 A CA 1.242 53.331 52.037 0.087 0.000 0.628 103 A CB -0.772 18.407 19.000 0.299 0.000 0.814 103 A HN 0.545 nan 8.150 nan 0.000 0.444 104 F N 0.171 119.818 119.950 -0.504 0.000 2.186 104 F HA -0.076 4.449 4.527 -0.003 0.000 0.299 104 F C 2.216 177.727 175.800 -0.482 0.000 1.090 104 F CA 1.678 59.083 58.000 -0.992 0.000 1.307 104 F CB -0.303 38.263 39.000 -0.724 0.000 1.019 104 F HN 0.132 nan 8.300 nan 0.000 0.489 105 M N -0.041 119.372 119.600 -0.313 0.000 2.149 105 M HA -0.217 4.261 4.480 -0.003 0.000 0.261 105 M C 2.007 178.123 176.300 -0.306 0.000 1.064 105 M CA 1.860 56.974 55.300 -0.310 0.000 1.102 105 M CB -0.509 32.009 32.600 -0.136 0.000 1.369 105 M HN 0.224 nan 8.290 nan 0.000 0.408 106 E N 0.320 120.378 120.200 -0.237 0.000 2.028 106 E HA -0.108 4.240 4.350 -0.003 0.000 0.190 106 E C 2.175 178.650 176.600 -0.208 0.000 0.984 106 E CA 1.068 57.366 56.400 -0.169 0.000 0.800 106 E CB -0.170 29.480 29.700 -0.083 0.000 0.758 106 E HN 0.480 nan 8.360 nan 0.000 0.448 107 A N 2.096 124.751 122.820 -0.276 0.000 1.869 107 A HA -0.242 4.076 4.320 -0.003 0.000 0.218 107 A C 2.233 179.629 177.584 -0.313 0.000 1.203 107 A CA 1.337 53.229 52.037 -0.242 0.000 0.638 107 A CB -1.021 17.800 19.000 -0.299 0.000 0.831 107 A HN 0.252 nan 8.150 nan 0.000 0.450 108 L N -0.349 120.521 121.223 -0.588 0.000 2.021 108 L HA -0.259 4.079 4.340 -0.003 0.000 0.215 108 L C 2.771 179.475 176.870 -0.276 0.000 1.074 108 L CA 2.251 56.770 54.840 -0.535 0.000 0.760 108 L CB -0.421 41.162 42.059 -0.794 0.000 0.889 108 L HN 0.443 nan 8.230 nan 0.000 0.433 109 S N -0.517 115.042 115.700 -0.236 0.000 2.368 109 S HA -0.112 4.356 4.470 -0.003 0.000 0.224 109 S C 1.959 176.503 174.600 -0.093 0.000 1.029 109 S CA 1.065 59.182 58.200 -0.139 0.000 0.988 109 S CB -0.216 62.912 63.200 -0.119 0.000 0.838 109 S HN 0.597 nan 8.310 nan 0.000 0.462 110 A N 0.315 123.080 122.820 -0.091 0.000 2.125 110 A HA 0.324 4.642 4.320 -0.003 0.000 0.219 110 A C 1.577 179.139 177.584 -0.038 0.000 1.156 110 A CA 1.377 53.384 52.037 -0.051 0.000 0.671 110 A CB -0.575 18.403 19.000 -0.036 0.000 0.794 110 A HN 0.903 nan 8.150 nan 0.000 0.459 111 G N -3.042 105.726 108.800 -0.052 0.000 2.215 111 G HA2 0.324 4.282 3.960 -0.003 0.000 0.187 111 G HA3 0.324 4.282 3.960 -0.003 0.000 0.187 111 G C 0.139 175.026 174.900 -0.021 0.000 1.039 111 G CA -0.005 45.078 45.100 -0.029 0.000 0.771 111 G HN 1.271 nan 8.290 nan 0.000 0.507 112 A N 0.179 122.967 122.820 -0.052 0.000 2.371 112 A HA 0.587 4.905 4.320 -0.003 0.000 0.257 112 A C 0.177 177.766 177.584 0.009 0.000 1.089 112 A CA -0.142 51.886 52.037 -0.016 0.000 0.794 112 A CB 0.408 19.382 19.000 -0.043 0.000 1.029 112 A HN 0.165 nan 8.150 nan 0.000 0.488 113 D N 1.192 121.636 120.400 0.073 0.000 2.458 113 D HA 0.047 4.685 4.640 -0.003 0.000 0.243 113 D C 1.292 177.688 176.300 0.159 0.000 1.146 113 D CA 0.188 54.249 54.000 0.101 0.000 0.877 113 D CB 1.452 42.320 40.800 0.112 0.000 1.176 113 D HN 0.226 nan 8.370 nan 0.000 0.461 114 V N 3.180 123.185 119.914 0.152 0.000 2.913 114 V HA -0.202 3.916 4.120 -0.003 0.000 0.260 114 V C 1.877 178.129 176.094 0.263 0.000 1.098 114 V CA 2.232 64.689 62.300 0.261 0.000 1.121 114 V CB -0.299 31.633 31.823 0.181 0.000 0.714 114 V HN 0.633 nan 8.190 nan 0.000 0.487 115 S N -0.615 115.187 115.700 0.169 0.000 2.555 115 S HA -0.013 4.455 4.470 -0.003 0.000 0.230 115 S C 1.489 176.171 174.600 0.137 0.000 0.978 115 S CA 0.717 58.982 58.200 0.108 0.000 0.934 115 S CB -0.224 63.013 63.200 0.061 0.000 0.766 115 S HN 0.513 nan 8.310 nan 0.000 0.533 116 M N 0.819 120.567 119.600 0.246 0.000 2.494 116 M HA 0.396 4.874 4.480 -0.003 0.000 0.232 116 M C 1.540 178.043 176.300 0.339 0.000 1.137 116 M CA -0.200 55.281 55.300 0.302 0.000 1.012 116 M CB -1.181 31.653 32.600 0.390 0.000 1.567 116 M HN 0.391 nan 8.290 nan 0.000 0.486 117 I N 0.779 121.398 120.570 0.082 0.000 2.264 117 I HA -0.223 3.945 4.170 -0.003 0.000 0.248 117 I C 2.061 178.030 176.117 -0.246 0.000 1.111 117 I CA 1.521 62.437 61.300 -0.641 0.000 1.382 117 I CB -0.098 37.501 38.000 -0.668 0.000 1.060 117 I HN 0.351 nan 8.210 nan 0.000 0.418 118 G N -0.407 108.351 108.800 -0.069 0.000 2.443 118 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.219 118 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.219 118 G C 1.447 176.341 174.900 -0.010 0.000 1.131 118 G CA 0.375 45.455 45.100 -0.034 0.000 0.775 118 G HN 0.500 nan 8.290 nan 0.000 0.547 119 Q N -0.880 118.930 119.800 0.017 0.000 2.435 119 Q HA 0.129 4.467 4.340 -0.003 0.000 0.207 119 Q C 1.099 176.970 176.000 -0.214 0.000 0.956 119 Q CA 0.360 56.111 55.803 -0.086 0.000 0.917 119 Q CB 0.010 28.683 28.738 -0.109 0.000 0.997 119 Q HN 0.579 nan 8.270 nan 0.000 0.497 120 F N -0.531 119.394 119.950 -0.041 0.000 2.693 120 F HA 0.275 4.799 4.527 -0.004 0.000 0.303 120 F C 1.266 177.037 175.800 -0.048 0.000 1.097 120 F CA 0.139 58.129 58.000 -0.017 0.000 1.330 120 F CB 0.606 39.625 39.000 0.031 0.000 1.067 120 F HN 0.023 nan 8.300 nan 0.000 0.565 121 G N 1.183 110.016 108.800 0.054 0.000 2.323 121 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.292 121 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.292 121 G C 0.418 175.349 174.900 0.051 0.000 1.040 121 G CA 0.639 45.755 45.100 0.026 0.000 0.942 121 G HN 0.600 nan 8.290 nan 0.000 0.506 122 V N -3.427 116.502 119.914 0.024 0.000 3.199 122 V HA 0.601 4.719 4.120 -0.003 0.000 0.331 122 V C 2.065 178.212 176.094 0.089 0.000 1.446 122 V CA 0.920 63.287 62.300 0.112 0.000 1.120 122 V CB -0.001 31.867 31.823 0.077 0.000 1.051 122 V HN 0.813 nan 8.190 nan 0.000 0.495 123 G N 0.988 109.786 108.800 -0.003 0.000 2.507 123 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.221 123 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.221 123 G C 1.167 176.067 174.900 -0.000 0.000 1.119 123 G CA 1.500 46.586 45.100 -0.023 0.000 0.751 123 G HN 0.591 nan 8.290 nan 0.000 0.574 124 F N 1.040 120.886 119.950 -0.175 0.000 2.087 124 F HA -0.185 4.340 4.527 -0.003 0.000 0.299 124 F C 2.247 177.863 175.800 -0.307 0.000 1.100 124 F CA 1.396 59.198 58.000 -0.330 0.000 1.226 124 F CB -0.367 38.286 39.000 -0.579 0.000 0.983 124 F HN 0.263 nan 8.300 nan 0.000 0.479 125 Y N 0.167 120.423 120.300 -0.073 0.000 2.616 125 Y HA -0.057 4.491 4.550 -0.003 0.000 0.296 125 Y C 2.651 178.545 175.900 -0.009 0.000 1.154 125 Y CA 0.681 58.760 58.100 -0.035 0.000 1.325 125 Y CB -0.894 37.649 38.460 0.138 0.000 1.007 125 Y HN 0.208 nan 8.280 nan 0.000 0.542 126 S N 0.322 116.039 115.700 0.028 0.000 2.555 126 S HA -0.130 4.338 4.470 -0.003 0.000 0.230 126 S C 1.732 176.316 174.600 -0.026 0.000 0.978 126 S CA 0.893 59.119 58.200 0.042 0.000 0.934 126 S CB -0.871 62.351 63.200 0.037 0.000 0.766 126 S HN 0.543 nan 8.310 nan 0.000 0.533 127 L N -1.957 119.139 121.223 -0.212 0.000 2.201 127 L HA 0.356 4.694 4.340 -0.003 0.000 0.212 127 L C 1.815 178.419 176.870 -0.445 0.000 1.105 127 L CA 1.233 55.849 54.840 -0.374 0.000 0.775 127 L CB -1.493 40.220 42.059 -0.576 0.000 0.913 127 L HN 0.163 nan 8.230 nan 0.000 0.440 128 F N -0.141 119.704 119.950 -0.176 0.000 2.771 128 F HA 0.051 4.577 4.527 -0.003 0.000 0.299 128 F C 2.009 177.730 175.800 -0.131 0.000 1.177 128 F CA 0.423 58.346 58.000 -0.129 0.000 1.450 128 F CB -0.344 38.614 39.000 -0.069 0.000 1.114 128 F HN 0.081 nan 8.300 nan 0.000 0.587 129 L N -0.423 120.787 121.223 -0.021 0.000 2.083 129 L HA -0.169 4.169 4.340 -0.003 0.000 0.209 129 L C 2.167 178.959 176.870 -0.130 0.000 1.083 129 L CA 1.250 56.058 54.840 -0.054 0.000 0.752 129 L CB -0.466 41.571 42.059 -0.035 0.000 0.899 129 L HN 0.205 nan 8.230 nan 0.000 0.433 130 V N -5.185 114.538 119.914 -0.318 0.000 3.604 130 V HA 0.516 4.634 4.120 -0.003 0.000 0.277 130 V C 0.614 176.559 176.094 -0.248 0.000 1.399 130 V CA 0.071 62.162 62.300 -0.349 0.000 1.034 130 V CB 0.046 31.409 31.823 -0.767 0.000 0.824 130 V HN 0.124 nan 8.190 nan 0.000 0.439 131 A N 1.344 124.026 122.820 -0.229 0.000 2.413 131 A HA 0.762 5.080 4.320 -0.003 0.000 0.307 131 A C -0.116 177.507 177.584 0.067 0.000 1.087 131 A CA 0.172 52.146 52.037 -0.105 0.000 0.750 131 A CB 1.689 20.574 19.000 -0.191 0.000 1.296 131 A HN 0.400 nan 8.150 nan 0.000 0.423 132 D N -0.372 120.105 120.400 0.130 0.000 2.441 132 D HA 0.204 4.842 4.640 -0.003 0.000 0.210 132 D C 0.464 176.905 176.300 0.234 0.000 1.102 132 D CA 0.069 54.191 54.000 0.204 0.000 0.840 132 D CB 0.392 41.255 40.800 0.105 0.000 0.990 132 D HN 0.457 nan 8.370 nan 0.000 0.505 133 R N 0.166 120.790 120.500 0.207 0.000 2.626 133 R HA 0.644 4.982 4.340 -0.003 0.000 0.274 133 R C -2.316 174.177 176.300 0.321 0.000 1.031 133 R CA -0.941 55.265 56.100 0.177 0.000 0.898 133 R CB 2.573 32.807 30.300 -0.109 0.000 1.222 133 R HN -0.031 nan 8.270 nan 0.000 0.455 134 V N 3.681 123.778 119.914 0.306 0.000 2.808 134 V HA 0.423 4.541 4.120 -0.003 0.000 0.308 134 V C -1.561 174.775 176.094 0.402 0.000 1.099 134 V CA -0.465 62.035 62.300 0.333 0.000 0.920 134 V CB 2.406 34.304 31.823 0.125 0.000 1.014 134 V HN 0.866 nan 8.190 nan 0.000 0.425 135 Q N 4.398 124.453 119.800 0.425 0.000 2.333 135 Q HA 0.605 4.943 4.340 -0.003 0.000 0.268 135 Q C -1.299 174.904 176.000 0.338 0.000 1.007 135 Q CA -0.659 55.372 55.803 0.380 0.000 0.810 135 Q CB 2.547 31.501 28.738 0.360 0.000 1.264 135 Q HN 0.628 nan 8.270 nan 0.000 0.452 136 V N 5.106 125.287 119.914 0.445 0.000 2.333 136 V HA 0.376 4.494 4.120 -0.003 0.000 0.274 136 V C -0.311 175.924 176.094 0.235 0.000 1.028 136 V CA -0.393 62.092 62.300 0.309 0.000 0.851 136 V CB 0.783 32.765 31.823 0.265 0.000 1.000 136 V HN 0.632 nan 8.190 nan 0.000 0.456 137 I N 4.309 124.967 120.570 0.146 0.000 2.354 137 I HA 0.450 4.618 4.170 -0.003 0.000 0.286 137 I C 0.252 176.416 176.117 0.077 0.000 1.007 137 I CA 0.345 61.719 61.300 0.124 0.000 1.167 137 I CB 1.603 39.663 38.000 0.099 0.000 1.320 137 I HN 0.538 nan 8.210 nan 0.000 0.458 138 S N 4.667 120.421 115.700 0.090 0.000 2.566 138 S HA 0.734 5.202 4.470 -0.003 0.000 0.298 138 S C -0.835 173.805 174.600 0.067 0.000 1.083 138 S CA -0.614 57.612 58.200 0.044 0.000 0.978 138 S CB 1.414 64.616 63.200 0.002 0.000 1.073 138 S HN 0.444 nan 8.310 nan 0.000 0.491 139 K N 1.718 122.135 120.400 0.029 0.000 2.637 139 K HA 0.475 4.793 4.320 -0.003 0.000 0.248 139 K C -0.928 175.678 176.600 0.010 0.000 0.971 139 K CA -0.241 56.069 56.287 0.039 0.000 0.858 139 K CB 1.481 34.000 32.500 0.032 0.000 1.170 139 K HN 0.471 nan 8.250 nan 0.000 0.443 140 S N 2.807 118.517 115.700 0.017 0.000 2.654 140 S HA 0.345 4.813 4.470 -0.003 0.000 0.283 140 S C 0.638 175.242 174.600 0.007 0.000 1.180 140 S CA -0.514 57.682 58.200 -0.005 0.000 1.021 140 S CB 0.742 63.930 63.200 -0.019 0.000 1.018 140 S HN 0.604 nan 8.310 nan 0.000 0.532 141 N N 1.950 120.649 118.700 -0.003 0.000 2.364 141 N HA -0.037 4.701 4.740 -0.003 0.000 0.183 141 N C -0.034 175.482 175.510 0.010 0.000 1.022 141 N CA 0.966 54.018 53.050 0.004 0.000 0.883 141 N CB -0.122 38.364 38.487 -0.001 0.000 0.965 141 N HN 0.567 nan 8.380 nan 0.000 0.438 142 D N -0.497 119.906 120.400 0.006 0.000 2.424 142 D HA 0.162 4.800 4.640 -0.003 0.000 0.220 142 D C -0.385 175.925 176.300 0.017 0.000 1.150 142 D CA 0.097 54.101 54.000 0.007 0.000 0.831 142 D CB 0.578 41.375 40.800 -0.004 0.000 0.981 142 D HN 0.080 nan 8.370 nan 0.000 0.500 143 D N -0.452 119.970 120.400 0.037 0.000 2.692 143 D HA 0.113 4.751 4.640 -0.003 0.000 0.290 143 D C -0.525 175.852 176.300 0.128 0.000 1.281 143 D CA -0.423 53.622 54.000 0.076 0.000 0.804 143 D CB 1.452 42.276 40.800 0.040 0.000 1.331 143 D HN -0.358 nan 8.370 nan 0.000 0.432 144 E N 0.200 120.537 120.200 0.229 0.000 2.376 144 E HA 0.130 4.478 4.350 -0.003 0.000 0.254 144 E C -0.155 176.599 176.600 0.256 0.000 1.213 144 E CA -0.275 56.242 56.400 0.194 0.000 0.945 144 E CB 0.346 30.123 29.700 0.129 0.000 1.057 144 E HN 0.357 nan 8.360 nan 0.000 0.479 145 Q N 0.393 120.250 119.800 0.094 0.000 2.288 145 Q HA 0.201 4.539 4.340 -0.003 0.000 0.254 145 Q C -1.394 174.617 176.000 0.020 0.000 0.932 145 Q CA 0.033 55.894 55.803 0.098 0.000 0.902 145 Q CB 0.394 29.150 28.738 0.030 0.000 1.203 145 Q HN 0.341 nan 8.270 nan 0.000 0.415 146 Y N 2.043 122.374 120.300 0.050 0.000 2.634 146 Y HA 0.558 5.106 4.550 -0.004 0.000 0.340 146 Y C -0.536 175.426 175.900 0.103 0.000 1.058 146 Y CA -0.928 57.218 58.100 0.076 0.000 1.081 146 Y CB 1.737 40.246 38.460 0.080 0.000 1.295 146 Y HN 0.476 nan 8.280 nan 0.000 0.487 147 I N 0.832 121.583 120.570 0.302 0.000 2.447 147 I HA 0.228 4.396 4.170 -0.003 0.000 0.287 147 I C -1.525 174.798 176.117 0.343 0.000 1.023 147 I CA -0.606 60.853 61.300 0.265 0.000 1.083 147 I CB 1.665 39.771 38.000 0.178 0.000 1.245 147 I HN 0.549 nan 8.210 nan 0.000 0.434 148 W N 7.102 128.494 121.300 0.153 0.000 2.529 148 W HA 0.571 5.229 4.660 -0.004 0.000 0.321 148 W C -0.712 175.924 176.519 0.196 0.000 1.047 148 W CA -0.292 57.148 57.345 0.157 0.000 1.216 148 W CB 1.298 30.786 29.460 0.047 0.000 1.357 148 W HN 0.493 nan 8.180 nan 0.000 0.489 149 E N 4.518 124.482 120.200 -0.393 0.000 2.275 149 E HA 0.449 4.797 4.350 -0.003 0.000 0.270 149 E C -1.639 174.652 176.600 -0.516 0.000 0.882 149 E CA -0.589 55.636 56.400 -0.292 0.000 0.758 149 E CB 1.962 31.633 29.700 -0.048 0.000 1.195 149 E HN 0.263 nan 8.360 nan 0.000 0.419 150 S N 2.810 118.333 115.700 -0.296 0.000 2.538 150 S HA 0.332 4.800 4.470 -0.003 0.000 0.288 150 S C -0.561 174.153 174.600 0.190 0.000 1.108 150 S CA -0.768 57.442 58.200 0.018 0.000 0.971 150 S CB 0.818 64.200 63.200 0.304 0.000 1.041 150 S HN 0.638 nan 8.310 nan 0.000 0.483 151 N N 2.936 121.731 118.700 0.158 0.000 2.328 151 N HA 0.311 5.049 4.740 -0.003 0.000 0.247 151 N C 0.682 176.259 175.510 0.111 0.000 1.165 151 N CA 0.301 53.426 53.050 0.124 0.000 0.873 151 N CB 0.200 38.703 38.487 0.027 0.000 1.125 151 N HN 1.173 nan 8.380 nan 0.000 0.513 152 A N -1.884 120.994 122.820 0.097 0.000 3.396 152 A HA -0.127 4.191 4.320 -0.003 0.000 0.267 152 A C 1.082 178.583 177.584 -0.138 0.000 1.139 152 A CA 1.125 53.020 52.037 -0.236 0.000 1.115 152 A CB -2.273 16.575 19.000 -0.254 0.000 1.133 152 A HN 0.754 nan 8.150 nan 0.000 0.920 153 G N -1.715 107.093 108.800 0.013 0.000 2.525 153 G HA2 0.475 4.433 3.960 -0.003 0.000 0.276 153 G HA3 0.475 4.433 3.960 -0.003 0.000 0.276 153 G C 1.230 176.205 174.900 0.126 0.000 1.388 153 G CA 0.191 45.318 45.100 0.045 0.000 1.050 153 G HN 1.424 nan 8.290 nan 0.000 0.520 154 G N -1.188 107.701 108.800 0.149 0.000 2.623 154 G HA2 0.316 4.274 3.960 -0.003 0.000 0.214 154 G HA3 0.316 4.274 3.960 -0.003 0.000 0.214 154 G C 0.892 176.030 174.900 0.396 0.000 1.138 154 G CA 1.322 46.560 45.100 0.231 0.000 0.794 154 G HN 1.024 nan 8.290 nan 0.000 0.535 155 S N -0.574 115.304 115.700 0.296 0.000 2.745 155 S HA 0.855 5.323 4.470 -0.003 0.000 0.306 155 S C -0.716 173.958 174.600 0.123 0.000 1.137 155 S CA -0.960 57.304 58.200 0.107 0.000 0.900 155 S CB 2.067 65.230 63.200 -0.061 0.000 1.176 155 S HN 0.593 nan 8.310 nan 0.000 0.520 156 F N -1.509 118.331 119.950 -0.184 0.000 2.715 156 F HA 0.883 5.409 4.527 -0.003 0.000 0.318 156 F C -0.763 174.937 175.800 -0.167 0.000 1.141 156 F CA -0.609 57.201 58.000 -0.318 0.000 0.950 156 F CB 1.318 39.889 39.000 -0.715 0.000 1.374 156 F HN 0.859 nan 8.300 nan 0.000 0.477 157 T N -0.680 113.858 114.554 -0.027 0.000 2.909 157 T HA 0.773 5.121 4.350 -0.003 0.000 0.299 157 T C -1.607 173.195 174.700 0.170 0.000 1.073 157 T CA -0.797 61.344 62.100 0.068 0.000 0.999 157 T CB 1.480 70.353 68.868 0.008 0.000 1.098 157 T HN 0.851 nan 8.240 nan 0.000 0.477 158 V N 2.028 122.125 119.914 0.306 0.000 2.487 158 V HA 0.727 4.845 4.120 -0.003 0.000 0.298 158 V C -0.250 176.035 176.094 0.318 0.000 1.028 158 V CA -0.683 61.825 62.300 0.347 0.000 0.860 158 V CB 1.577 33.626 31.823 0.376 0.000 0.991 158 V HN 1.174 nan 8.190 nan 0.000 0.427 159 T N 5.023 119.753 114.554 0.293 0.000 2.881 159 T HA 0.487 4.835 4.350 -0.003 0.000 0.290 159 T C -0.548 174.182 174.700 0.050 0.000 1.000 159 T CA -0.499 61.708 62.100 0.178 0.000 0.978 159 T CB 1.787 70.711 68.868 0.093 0.000 0.997 159 T HN 0.581 nan 8.240 nan 0.000 0.443 160 L N 3.339 124.467 121.223 -0.158 0.000 2.578 160 L HA 0.132 4.470 4.340 -0.003 0.000 0.279 160 L C 0.301 176.986 176.870 -0.307 0.000 1.227 160 L CA 0.330 54.798 54.840 -0.619 0.000 0.900 160 L CB 0.128 41.932 42.059 -0.426 0.000 1.144 160 L HN 0.580 nan 8.230 nan 0.000 0.496 161 D N 4.719 124.929 120.400 -0.315 0.000 2.325 161 D HA 0.084 4.722 4.640 -0.003 0.000 0.251 161 D C -0.118 176.126 176.300 -0.093 0.000 1.196 161 D CA 0.236 54.164 54.000 -0.119 0.000 0.866 161 D CB 0.611 41.377 40.800 -0.056 0.000 1.101 161 D HN 0.733 nan 8.370 nan 0.000 0.476 162 E N 2.213 122.381 120.200 -0.053 0.000 2.876 162 E HA 0.068 4.416 4.350 -0.003 0.000 0.208 162 E C 0.923 177.516 176.600 -0.010 0.000 0.981 162 E CA -0.058 56.322 56.400 -0.034 0.000 1.174 162 E CB 0.961 30.639 29.700 -0.036 0.000 1.047 162 E HN 0.412 nan 8.360 nan 0.000 0.477 163 V N -3.454 116.461 119.914 0.001 0.000 3.368 163 V HA 0.312 4.430 4.120 -0.003 0.000 0.255 163 V C 0.503 176.611 176.094 0.024 0.000 1.466 163 V CA -0.420 61.890 62.300 0.016 0.000 1.095 163 V CB 0.284 32.122 31.823 0.025 0.000 0.899 163 V HN -0.003 nan 8.190 nan 0.000 0.440 164 N N 2.451 121.167 118.700 0.026 0.000 2.476 164 N HA 0.317 5.055 4.740 -0.003 0.000 0.275 164 N C -0.165 175.359 175.510 0.024 0.000 1.190 164 N CA -0.205 52.864 53.050 0.032 0.000 0.977 164 N CB 1.156 39.669 38.487 0.043 0.000 1.200 164 N HN 0.759 nan 8.380 nan 0.000 0.515 165 E N 0.359 120.575 120.200 0.026 0.000 2.438 165 E HA 0.038 4.386 4.350 -0.003 0.000 0.261 165 E C -0.482 176.134 176.600 0.026 0.000 1.103 165 E CA -0.165 56.249 56.400 0.024 0.000 0.959 165 E CB 0.511 30.227 29.700 0.027 0.000 0.958 165 E HN 0.137 nan 8.360 nan 0.000 0.447 166 R N 2.289 122.803 120.500 0.024 0.000 2.242 166 R HA 0.224 4.562 4.340 -0.003 0.000 0.334 166 R C 0.029 176.350 176.300 0.034 0.000 1.071 166 R CA -0.373 55.742 56.100 0.025 0.000 0.922 166 R CB -0.530 29.782 30.300 0.020 0.000 1.023 166 R HN 0.657 nan 8.270 nan 0.000 0.458 167 I N -0.849 119.743 120.570 0.036 0.000 2.395 167 I HA 0.289 4.457 4.170 -0.003 0.000 0.289 167 I C 1.204 177.341 176.117 0.034 0.000 1.023 167 I CA -0.264 61.061 61.300 0.042 0.000 1.350 167 I CB 1.545 39.565 38.000 0.034 0.000 1.409 167 I HN 0.491 nan 8.210 nan 0.000 0.507 168 G N 6.390 115.215 108.800 0.042 0.000 2.421 168 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.216 168 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.216 168 G C 0.772 175.682 174.900 0.016 0.000 1.171 168 G CA 0.352 45.471 45.100 0.033 0.000 0.775 168 G HN 0.777 nan 8.290 nan 0.000 0.543 169 R N -1.968 118.532 120.500 0.000 0.000 2.604 169 R HA 0.512 4.850 4.340 -0.003 0.000 0.261 169 R C -0.145 176.113 176.300 -0.069 0.000 1.080 169 R CA 0.268 56.352 56.100 -0.027 0.000 0.917 169 R CB 0.930 31.212 30.300 -0.030 0.000 1.252 169 R HN 0.738 nan 8.270 nan 0.000 0.456 170 G N 0.849 109.603 108.800 -0.077 0.000 2.301 170 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.194 170 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.194 170 G C -1.377 173.470 174.900 -0.088 0.000 1.266 170 G CA -0.246 44.783 45.100 -0.118 0.000 1.210 170 G HN 0.667 nan 8.290 nan 0.000 0.524 171 T N 0.151 114.645 114.554 -0.100 0.000 2.982 171 T HA 0.622 4.970 4.350 -0.003 0.000 0.321 171 T C -0.772 173.900 174.700 -0.046 0.000 1.229 171 T CA -0.353 61.707 62.100 -0.066 0.000 1.044 171 T CB 1.684 70.496 68.868 -0.092 0.000 1.184 171 T HN 0.707 nan 8.240 nan 0.000 0.477 172 I N 2.641 123.208 120.570 -0.004 0.000 2.465 172 I HA 0.411 4.579 4.170 -0.003 0.000 0.291 172 I C -1.141 174.998 176.117 0.036 0.000 1.014 172 I CA -0.961 60.347 61.300 0.012 0.000 1.093 172 I CB 1.786 39.802 38.000 0.027 0.000 1.267 172 I HN 0.314 nan 8.210 nan 0.000 0.431 173 L N 6.774 128.013 121.223 0.028 0.000 2.272 173 L HA 0.357 4.695 4.340 -0.003 0.000 0.284 173 L C 0.347 177.218 176.870 0.003 0.000 1.045 173 L CA -0.027 54.841 54.840 0.047 0.000 0.842 173 L CB 0.636 42.721 42.059 0.044 0.000 1.224 173 L HN 0.429 nan 8.230 nan 0.000 0.430 174 R N 4.554 125.053 120.500 -0.001 0.000 2.408 174 R HA 0.378 4.716 4.340 -0.003 0.000 0.308 174 R C -0.979 175.188 176.300 -0.223 0.000 1.210 174 R CA -0.406 55.607 56.100 -0.145 0.000 1.115 174 R CB 0.021 30.225 30.300 -0.161 0.000 1.127 174 R HN 0.537 nan 8.270 nan 0.000 0.523 175 L N 5.344 126.445 121.223 -0.204 0.000 2.313 175 L HA 0.294 4.632 4.340 -0.003 0.000 0.282 175 L C -0.481 176.247 176.870 -0.237 0.000 1.092 175 L CA -0.420 54.325 54.840 -0.158 0.000 0.831 175 L CB 0.505 42.472 42.059 -0.154 0.000 1.159 175 L HN 0.438 nan 8.230 nan 0.000 0.442 176 F N 4.103 124.031 119.950 -0.036 0.000 2.368 176 F HA 0.326 4.852 4.527 -0.002 0.000 0.362 176 F C 0.524 176.304 175.800 -0.033 0.000 1.137 176 F CA -0.408 57.584 58.000 -0.014 0.000 1.161 176 F CB 0.220 39.226 39.000 0.009 0.000 1.265 176 F HN 0.287 nan 8.300 nan 0.000 0.530 177 L N 3.547 124.815 121.223 0.076 0.000 2.467 177 L HA 0.164 4.502 4.340 -0.003 0.000 0.270 177 L C 0.589 177.494 176.870 0.059 0.000 1.205 177 L CA -0.399 54.457 54.840 0.027 0.000 0.828 177 L CB 0.477 42.553 42.059 0.028 0.000 1.101 177 L HN 0.513 nan 8.230 nan 0.000 0.479 178 K N 0.976 121.396 120.400 0.034 0.000 2.202 178 K HA 0.028 4.346 4.320 -0.003 0.000 0.264 178 K C 0.375 177.003 176.600 0.048 0.000 1.010 178 K CA -0.630 55.683 56.287 0.043 0.000 0.940 178 K CB 0.676 33.195 32.500 0.031 0.000 0.983 178 K HN 0.440 nan 8.250 nan 0.000 0.475 179 D N 1.325 121.751 120.400 0.044 0.000 2.265 179 D HA -0.162 4.476 4.640 -0.003 0.000 0.208 179 D C 0.855 177.178 176.300 0.037 0.000 0.977 179 D CA 1.315 55.339 54.000 0.040 0.000 0.871 179 D CB 0.014 40.834 40.800 0.034 0.000 0.925 179 D HN 0.601 nan 8.370 nan 0.000 0.485 180 D N -0.466 119.958 120.400 0.041 0.000 2.358 180 D HA -0.042 4.596 4.640 -0.003 0.000 0.224 180 D C 0.536 176.870 176.300 0.057 0.000 1.123 180 D CA 0.083 54.108 54.000 0.042 0.000 0.833 180 D CB 0.279 41.105 40.800 0.042 0.000 0.946 180 D HN 0.036 nan 8.370 nan 0.000 0.505 181 Q N 0.368 120.211 119.800 0.072 0.000 2.084 181 Q HA 0.257 4.595 4.340 -0.003 0.000 0.230 181 Q C 1.556 177.650 176.000 0.157 0.000 0.806 181 Q CA -0.110 55.777 55.803 0.139 0.000 1.083 181 Q CB 1.072 29.892 28.738 0.136 0.000 1.208 181 Q HN 0.346 nan 8.270 nan 0.000 0.462 182 L N 1.141 122.405 121.223 0.067 0.000 2.610 182 L HA -0.025 4.313 4.340 -0.003 0.000 0.232 182 L C 2.053 178.923 176.870 0.001 0.000 1.149 182 L CA 0.639 55.512 54.840 0.055 0.000 0.872 182 L CB -0.150 41.930 42.059 0.035 0.000 0.992 182 L HN 0.291 nan 8.230 nan 0.000 0.447 183 E N 0.074 120.208 120.200 -0.110 0.000 2.472 183 E HA -0.216 4.132 4.350 -0.003 0.000 0.200 183 E C 0.974 177.406 176.600 -0.280 0.000 1.046 183 E CA 0.929 57.189 56.400 -0.233 0.000 0.871 183 E CB -0.120 29.364 29.700 -0.360 0.000 0.806 183 E HN 0.559 nan 8.360 nan 0.000 0.533 184 Y N 0.503 120.842 120.300 0.066 0.000 2.461 184 Y HA 0.233 4.781 4.550 -0.003 0.000 0.277 184 Y C 1.531 177.474 175.900 0.070 0.000 1.182 184 Y CA -0.070 58.089 58.100 0.098 0.000 1.276 184 Y CB 0.422 38.987 38.460 0.176 0.000 1.087 184 Y HN 0.018 nan 8.280 nan 0.000 0.519 185 L N -0.398 120.900 121.223 0.126 0.000 2.607 185 L HA 0.136 4.474 4.340 -0.003 0.000 0.228 185 L C 0.237 177.137 176.870 0.050 0.000 1.123 185 L CA 0.252 55.141 54.840 0.082 0.000 0.890 185 L CB 0.088 42.179 42.059 0.054 0.000 1.103 185 L HN 0.111 nan 8.230 nan 0.000 0.468 186 E N 0.790 121.010 120.200 0.033 0.000 2.283 186 E HA -0.001 4.346 4.350 -0.003 0.000 0.278 186 E C 0.489 177.104 176.600 0.025 0.000 1.027 186 E CA -0.173 56.234 56.400 0.012 0.000 0.843 186 E CB 1.618 31.307 29.700 -0.019 0.000 1.062 186 E HN 0.112 nan 8.360 nan 0.000 0.401 187 E N 3.669 123.880 120.200 0.019 0.000 2.077 187 E HA -0.254 4.093 4.350 -0.003 0.000 0.193 187 E C 1.662 178.273 176.600 0.019 0.000 0.989 187 E CA 1.297 57.710 56.400 0.021 0.000 0.800 187 E CB 0.233 29.940 29.700 0.013 0.000 0.746 187 E HN 0.361 nan 8.360 nan 0.000 0.452 188 K N 0.191 120.597 120.400 0.009 0.000 2.031 188 K HA -0.181 4.137 4.320 -0.003 0.000 0.205 188 K C 2.383 178.989 176.600 0.011 0.000 1.049 188 K CA 1.123 57.413 56.287 0.006 0.000 0.939 188 K CB -0.049 32.449 32.500 -0.002 0.000 0.717 188 K HN -0.097 nan 8.250 nan 0.000 0.438 189 R N 1.376 121.877 120.500 0.002 0.000 2.080 189 R HA -0.074 4.264 4.340 -0.003 0.000 0.236 189 R C 2.076 178.416 176.300 0.067 0.000 1.137 189 R CA 1.666 57.768 56.100 0.003 0.000 0.943 189 R CB -0.659 29.593 30.300 -0.079 0.000 0.846 189 R HN 0.250 nan 8.270 nan 0.000 0.431 190 I N 0.484 121.108 120.570 0.091 0.000 2.127 190 I HA -0.325 3.843 4.170 -0.003 0.000 0.241 190 I C 2.489 178.643 176.117 0.061 0.000 1.075 190 I CA 1.696 63.063 61.300 0.112 0.000 1.334 190 I CB -0.390 37.669 38.000 0.099 0.000 1.040 190 I HN 0.241 nan 8.210 nan 0.000 0.405 191 K N 0.697 121.121 120.400 0.041 0.000 2.152 191 K HA -0.209 4.109 4.320 -0.003 0.000 0.206 191 K C 1.949 178.562 176.600 0.021 0.000 1.048 191 K CA 1.441 57.742 56.287 0.023 0.000 0.933 191 K CB 0.049 32.558 32.500 0.015 0.000 0.721 191 K HN 0.378 nan 8.250 nan 0.000 0.447 192 E N -0.202 120.016 120.200 0.030 0.000 2.001 192 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 192 E C 1.962 178.590 176.600 0.046 0.000 0.994 192 E CA 1.476 57.894 56.400 0.030 0.000 0.815 192 E CB -0.084 29.637 29.700 0.035 0.000 0.770 192 E HN 0.023 nan 8.360 nan 0.000 0.453 193 V N 1.959 121.921 119.914 0.079 0.000 2.317 193 V HA -0.317 3.801 4.120 -0.003 0.000 0.251 193 V C 2.314 178.450 176.094 0.070 0.000 1.065 193 V CA 1.789 64.152 62.300 0.104 0.000 1.049 193 V CB -0.589 31.298 31.823 0.106 0.000 0.651 193 V HN 0.303 nan 8.190 nan 0.000 0.450 194 I N -0.672 119.916 120.570 0.031 0.000 2.226 194 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 194 I C 2.543 178.660 176.117 -0.000 0.000 1.100 194 I CA 1.698 63.004 61.300 0.009 0.000 1.374 194 I CB -0.438 37.562 38.000 0.000 0.000 1.057 194 I HN 0.303 nan 8.210 nan 0.000 0.413 195 K N 0.441 120.836 120.400 -0.010 0.000 2.103 195 K HA -0.085 4.233 4.320 -0.003 0.000 0.204 195 K C 2.280 178.840 176.600 -0.067 0.000 1.052 195 K CA 0.998 57.261 56.287 -0.041 0.000 0.945 195 K CB -0.041 32.437 32.500 -0.037 0.000 0.722 195 K HN 0.202 nan 8.250 nan 0.000 0.443 196 R N -0.498 119.968 120.500 -0.056 0.000 2.093 196 R HA -0.003 4.335 4.340 -0.003 0.000 0.224 196 R C 1.552 177.692 176.300 -0.267 0.000 1.101 196 R CA 0.969 56.977 56.100 -0.152 0.000 0.979 196 R CB 0.122 30.343 30.300 -0.132 0.000 0.877 196 R HN 0.250 nan 8.270 nan 0.000 0.441 197 H N -1.964 117.096 119.070 -0.017 0.000 2.893 197 H HA 0.339 4.893 4.556 -0.003 0.000 0.270 197 H C -0.155 175.167 175.328 -0.009 0.000 1.095 197 H CA 0.163 56.207 56.048 -0.007 0.000 1.186 197 H CB 1.253 31.009 29.762 -0.009 0.000 1.562 197 H HN -0.045 nan 8.280 nan 0.000 0.536 198 S N 0.801 116.534 115.700 0.055 0.000 2.327 198 S HA 0.070 4.538 4.470 -0.003 0.000 0.203 198 S C 1.168 175.744 174.600 -0.039 0.000 1.326 198 S CA -0.385 57.832 58.200 0.029 0.000 1.248 198 S CB 1.374 64.586 63.200 0.020 0.000 1.199 198 S HN 0.415 nan 8.310 nan 0.000 0.422 199 E N 1.065 121.194 120.200 -0.119 0.000 2.122 199 E HA 0.055 4.403 4.350 -0.003 0.000 0.190 199 E C -0.430 175.924 176.600 -0.411 0.000 0.977 199 E CA 0.822 57.021 56.400 -0.336 0.000 0.820 199 E CB 0.178 29.534 29.700 -0.574 0.000 0.770 199 E HN 0.569 nan 8.360 nan 0.000 0.462 200 F N 1.493 121.442 119.950 -0.002 0.000 2.753 200 F HA 0.257 4.784 4.527 -0.000 0.000 0.314 200 F C -0.544 175.251 175.800 -0.008 0.000 1.215 200 F CA -0.581 57.413 58.000 -0.010 0.000 1.243 200 F CB 1.011 40.004 39.000 -0.010 0.000 1.400 200 F HN -0.224 nan 8.300 nan 0.000 0.548 201 V N 1.255 121.225 119.914 0.093 0.000 2.398 201 V HA 0.373 4.491 4.120 -0.003 0.000 0.286 201 V C 0.962 177.064 176.094 0.012 0.000 1.026 201 V CA -0.348 62.000 62.300 0.080 0.000 0.868 201 V CB 1.468 33.344 31.823 0.087 0.000 0.982 201 V HN 0.576 nan 8.190 nan 0.000 0.443 202 A N 4.599 127.364 122.820 -0.091 0.000 2.168 202 A HA 0.073 4.391 4.320 -0.003 0.000 0.215 202 A C 0.465 177.762 177.584 -0.477 0.000 1.152 202 A CA 1.018 52.850 52.037 -0.342 0.000 0.716 202 A CB -0.226 18.440 19.000 -0.556 0.000 0.794 202 A HN 0.713 nan 8.150 nan 0.000 0.465 203 Y N -1.169 119.151 120.300 0.033 0.000 2.509 203 Y HA 0.485 5.032 4.550 -0.004 0.000 0.341 203 Y C -2.374 173.556 175.900 0.050 0.000 1.038 203 Y CA -2.990 55.134 58.100 0.041 0.000 1.089 203 Y CB 0.694 39.173 38.460 0.032 0.000 1.241 203 Y HN -0.085 nan 8.280 nan 0.000 0.468 204 P HA 0.104 nan 4.420 nan 0.000 0.263 204 P C -0.696 176.709 177.300 0.174 0.000 1.195 204 P CA 0.525 63.724 63.100 0.164 0.000 0.762 204 P CB 0.284 32.083 31.700 0.166 0.000 0.799 205 I N 4.033 124.671 120.570 0.113 0.000 2.347 205 I HA 0.157 4.325 4.170 -0.003 0.000 0.283 205 I C 0.467 176.628 176.117 0.073 0.000 1.058 205 I CA -0.442 60.917 61.300 0.098 0.000 1.202 205 I CB 0.437 38.474 38.000 0.063 0.000 1.386 205 I HN 0.229 nan 8.210 nan 0.000 0.475 206 Q N 4.970 124.824 119.800 0.090 0.000 2.286 206 Q HA 0.439 4.777 4.340 -0.003 0.000 0.257 206 Q C -0.805 175.218 176.000 0.039 0.000 0.941 206 Q CA -0.589 55.240 55.803 0.044 0.000 0.912 206 Q CB 2.286 31.028 28.738 0.007 0.000 1.192 206 Q HN 0.426 nan 8.270 nan 0.000 0.410 207 L N 3.201 124.436 121.223 0.021 0.000 2.287 207 L HA 0.379 4.717 4.340 -0.003 0.000 0.287 207 L C -1.240 175.636 176.870 0.010 0.000 1.022 207 L CA -0.574 54.278 54.840 0.020 0.000 0.814 207 L CB 1.648 43.718 42.059 0.019 0.000 1.217 207 L HN 0.405 nan 8.230 nan 0.000 0.420 208 V N 6.378 126.299 119.914 0.013 0.000 2.364 208 V HA 0.440 4.558 4.120 -0.003 0.000 0.272 208 V C -0.171 175.927 176.094 0.007 0.000 1.036 208 V CA -0.427 61.875 62.300 0.004 0.000 0.880 208 V CB 1.371 33.197 31.823 0.005 0.000 0.991 208 V HN 0.548 nan 8.190 nan 0.000 0.460 209 V N 4.222 124.137 119.914 0.002 0.000 2.555 209 V HA 0.512 4.630 4.120 -0.003 0.000 0.302 209 V C 0.143 176.238 176.094 0.002 0.000 1.038 209 V CA -0.415 61.887 62.300 0.004 0.000 0.887 209 V CB 2.471 34.296 31.823 0.004 0.000 0.991 209 V HN 0.872 nan 8.190 nan 0.000 0.434 210 T N 5.363 119.920 114.554 0.004 0.000 2.772 210 T HA 0.499 4.847 4.350 -0.003 0.000 0.288 210 T C -0.510 174.192 174.700 0.003 0.000 0.994 210 T CA -0.723 61.379 62.100 0.003 0.000 0.951 210 T CB 0.584 69.454 68.868 0.004 0.000 0.933 210 T HN 0.785 nan 8.240 nan 0.000 0.447 211 K N 2.209 122.609 120.400 0.001 0.000 2.471 211 K HA 0.508 4.826 4.320 -0.003 0.000 0.252 211 K C -0.639 175.962 176.600 0.001 0.000 0.938 211 K CA -0.942 55.345 56.287 0.001 0.000 0.796 211 K CB 2.365 34.865 32.500 0.000 0.000 1.161 211 K HN 0.419 nan 8.250 nan 0.000 0.425 212 E N 2.612 122.813 120.200 0.002 0.000 2.392 212 E HA 0.041 4.389 4.350 -0.003 0.000 0.264 212 E C -0.616 175.984 176.600 0.001 0.000 1.024 212 E CA -0.451 55.950 56.400 0.001 0.000 0.903 212 E CB 0.978 30.679 29.700 0.002 0.000 0.963 212 E HN 0.413 nan 8.360 nan 0.000 0.432 213 V N 5.172 125.086 119.914 0.000 0.000 2.498 213 V HA 0.081 4.199 4.120 -0.003 0.000 0.279 213 V C 0.518 176.612 176.094 0.000 0.000 1.048 213 V CA -0.423 61.877 62.300 -0.000 0.000 0.967 213 V CB 1.154 32.977 31.823 -0.001 0.000 0.988 213 V HN 0.655 nan 8.190 nan 0.000 0.473 214 E N 0.000 120.200 120.200 -0.000 0.000 2.725 214 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 214 E CA 0.000 56.400 56.400 0.000 0.000 0.976 214 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440