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 2vdw_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDEIVKNIRE GTHVLLPFYE TLPELNLSLG KSPLPSLEYG ANYFLQISRV DATA SEQUENCE NDLNRMPTDM LKLFTHDIML PESDLDKVYE ILKINSVKYY GRSTKADAVV DATA SEQUENCE ADLSARNKLF KRERDAIXXX XXXTENNLYI SDYKMLTFDV FRPLFDFVNE DATA SEQUENCE KYCIIKLPTL FGRGVIDTMR IYCSLFKNVR LLKCVSDSWL KDSAIMVASD DATA SEQUENCE VCKKNLDLFM SHVKSVTKSS SWKDVNSVQF SILNNPVDTE FINKFLEFSN DATA SEQUENCE RVYEALYYVH SLLYSSMTSD SKSIENKHQR RLVKLLL 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 0.000 176.212 176.300 -0.147 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 D N 1.079 121.416 120.400 -0.106 0.000 2.271 2 D HA 0.001 4.643 4.640 0.002 0.000 0.206 2 D C 1.410 177.632 176.300 -0.129 0.000 0.967 2 D CA 1.431 55.362 54.000 -0.114 0.000 0.867 2 D CB 0.486 41.243 40.800 -0.072 0.000 0.960 2 D HN 0.392 nan 8.370 nan 0.000 0.509 3 E N 0.929 121.063 120.200 -0.110 0.000 2.051 3 E HA -0.136 4.215 4.350 0.002 0.000 0.192 3 E C 2.346 178.860 176.600 -0.143 0.000 0.991 3 E CA 1.363 57.701 56.400 -0.103 0.000 0.799 3 E CB -0.589 29.069 29.700 -0.071 0.000 0.748 3 E HN 0.536 nan 8.360 nan 0.000 0.449 4 I N -0.796 119.669 120.570 -0.175 0.000 2.361 4 I HA -0.206 3.965 4.170 0.002 0.000 0.251 4 I C 1.892 177.829 176.117 -0.299 0.000 1.133 4 I CA 1.091 62.266 61.300 -0.209 0.000 1.413 4 I CB -0.333 37.543 38.000 -0.208 0.000 1.073 4 I HN -0.057 nan 8.210 nan 0.000 0.424 5 V N 1.776 121.495 119.914 -0.326 0.000 2.295 5 V HA -0.278 3.843 4.120 0.002 0.000 0.246 5 V C 2.737 178.671 176.094 -0.268 0.000 1.049 5 V CA 2.420 64.534 62.300 -0.310 0.000 1.024 5 V CB -1.090 30.582 31.823 -0.252 0.000 0.648 5 V HN 0.400 nan 8.190 nan 0.000 0.447 6 K N 1.054 121.331 120.400 -0.205 0.000 2.059 6 K HA -0.229 4.092 4.320 0.002 0.000 0.212 6 K C 1.910 178.387 176.600 -0.204 0.000 1.050 6 K CA 2.127 58.314 56.287 -0.165 0.000 0.927 6 K CB -0.417 32.015 32.500 -0.113 0.000 0.714 6 K HN 0.490 nan 8.250 nan 0.000 0.447 7 N N 0.084 118.643 118.700 -0.235 0.000 2.166 7 N HA -0.108 4.633 4.740 0.002 0.000 0.186 7 N C 1.767 176.893 175.510 -0.640 0.000 1.019 7 N CA 1.416 54.310 53.050 -0.260 0.000 0.856 7 N CB -0.151 38.245 38.487 -0.152 0.000 0.993 7 N HN 0.256 nan 8.380 nan 0.000 0.426 8 I N 0.239 120.275 120.570 -0.890 0.000 2.353 8 I HA -0.131 4.040 4.170 0.002 0.000 0.248 8 I C 2.183 177.831 176.117 -0.782 0.000 1.119 8 I CA 0.734 61.186 61.300 -1.413 0.000 1.417 8 I CB 0.034 37.446 38.000 -0.980 0.000 1.078 8 I HN -0.081 nan 8.210 nan 0.000 0.421 9 R N 0.893 121.128 120.500 -0.442 0.000 2.075 9 R HA -0.085 4.256 4.340 0.002 0.000 0.232 9 R C 1.885 178.084 176.300 -0.168 0.000 1.126 9 R CA 1.455 57.404 56.100 -0.250 0.000 0.963 9 R CB -0.228 29.963 30.300 -0.181 0.000 0.858 9 R HN 0.431 nan 8.270 nan 0.000 0.435 10 E N -1.648 118.461 120.200 -0.151 0.000 2.434 10 E HA 0.273 4.624 4.350 0.002 0.000 0.207 10 E C 0.178 176.782 176.600 0.005 0.000 0.929 10 E CA 0.356 56.718 56.400 -0.064 0.000 1.001 10 E CB 0.801 30.466 29.700 -0.058 0.000 1.016 10 E HN 0.302 nan 8.360 nan 0.000 0.502 11 G N 1.866 110.687 108.800 0.035 0.000 2.692 11 G HA2 -0.171 3.790 3.960 0.002 0.000 0.686 11 G HA3 -0.171 3.790 3.960 0.002 0.000 0.686 11 G C -0.107 174.907 174.900 0.189 0.000 1.243 11 G CA -0.362 44.874 45.100 0.227 0.000 0.782 11 G HN 0.105 nan 8.290 nan 0.000 0.625 12 T N -1.399 113.316 114.554 0.267 0.000 2.949 12 T HA 0.861 5.212 4.350 0.002 0.000 0.287 12 T C -0.249 174.679 174.700 0.381 0.000 1.034 12 T CA -0.007 62.230 62.100 0.229 0.000 1.018 12 T CB 2.326 71.249 68.868 0.093 0.000 1.135 12 T HN 2.155 nan 8.240 nan 0.000 0.532 13 H N -1.520 117.702 119.070 0.255 0.000 3.064 13 H HA 0.700 5.257 4.556 0.002 0.000 0.352 13 H C -2.289 173.141 175.328 0.169 0.000 1.260 13 H CA -0.855 55.310 56.048 0.196 0.000 1.160 13 H CB 1.712 31.522 29.762 0.080 0.000 1.879 13 H HN 0.607 nan 8.280 nan 0.000 0.544 14 V N 4.114 123.557 119.914 -0.784 0.000 2.733 14 V HA 0.230 4.351 4.120 0.002 0.000 0.306 14 V C -1.020 174.632 176.094 -0.736 0.000 1.084 14 V CA -0.805 61.079 62.300 -0.693 0.000 0.905 14 V CB 1.815 33.469 31.823 -0.281 0.000 1.010 14 V HN 0.769 nan 8.190 nan 0.000 0.424 15 L N 6.280 127.220 121.223 -0.472 0.000 2.325 15 L HA 0.480 4.821 4.340 0.002 0.000 0.284 15 L C -0.311 176.517 176.870 -0.069 0.000 1.089 15 L CA 0.627 55.384 54.840 -0.138 0.000 0.836 15 L CB 0.237 42.319 42.059 0.039 0.000 1.184 15 L HN 0.523 nan 8.230 nan 0.000 0.444 16 L N 6.747 127.955 121.223 -0.026 0.000 2.439 16 L HA 0.484 4.825 4.340 0.002 0.000 0.261 16 L C -1.753 175.198 176.870 0.135 0.000 1.153 16 L CA -1.829 53.053 54.840 0.070 0.000 0.808 16 L CB 0.514 42.666 42.059 0.154 0.000 1.126 16 L HN 0.538 nan 8.230 nan 0.000 0.460 17 P HA 0.180 nan 4.420 nan 0.000 0.277 17 P C -1.226 176.150 177.300 0.127 0.000 1.271 17 P CA -0.309 62.825 63.100 0.057 0.000 0.795 17 P CB 0.523 32.137 31.700 -0.142 0.000 1.101 18 F N 0.626 120.482 119.950 -0.156 0.000 2.482 18 F HA 0.515 5.043 4.527 0.002 0.000 0.331 18 F C -1.540 174.116 175.800 -0.240 0.000 1.115 18 F CA -1.230 56.727 58.000 -0.073 0.000 0.955 18 F CB 0.906 39.898 39.000 -0.013 0.000 1.136 18 F HN 0.172 nan 8.300 nan 0.000 0.452 19 Y N 5.045 124.976 120.300 -0.615 0.000 2.328 19 Y HA 0.244 4.795 4.550 0.002 0.000 0.336 19 Y C 1.257 176.640 175.900 -0.860 0.000 0.960 19 Y CA -0.405 57.347 58.100 -0.579 0.000 1.134 19 Y CB 1.748 40.041 38.460 -0.279 0.000 1.166 19 Y HN 0.758 nan 8.280 nan 0.000 0.464 20 E N 1.447 121.294 120.200 -0.589 0.000 2.118 20 E HA -0.108 4.243 4.350 0.002 0.000 0.195 20 E C -0.139 176.346 176.600 -0.193 0.000 0.992 20 E CA 1.125 57.269 56.400 -0.425 0.000 0.804 20 E CB 0.305 29.874 29.700 -0.217 0.000 0.741 20 E HN 0.546 nan 8.360 nan 0.000 0.458 21 T N 0.559 115.042 114.554 -0.118 0.000 2.794 21 T HA 0.345 4.696 4.350 0.002 0.000 0.280 21 T C -0.044 174.605 174.700 -0.085 0.000 0.987 21 T CA -0.619 61.435 62.100 -0.076 0.000 0.993 21 T CB 1.514 70.348 68.868 -0.058 0.000 0.939 21 T HN 0.034 nan 8.240 nan 0.000 0.449 22 L N 4.197 125.377 121.223 -0.072 0.000 2.482 22 L HA 0.251 4.592 4.340 0.002 0.000 0.273 22 L C -1.670 175.141 176.870 -0.097 0.000 1.228 22 L CA -1.447 53.344 54.840 -0.080 0.000 0.827 22 L CB 0.376 42.406 42.059 -0.048 0.000 1.099 22 L HN 0.446 nan 8.230 nan 0.000 0.494 23 P HA 0.157 nan 4.420 nan 0.000 0.278 23 P C -1.518 175.734 177.300 -0.080 0.000 1.258 23 P CA -0.765 62.272 63.100 -0.106 0.000 0.811 23 P CB 0.489 32.113 31.700 -0.127 0.000 1.063 24 E N 1.149 121.308 120.200 -0.070 0.000 2.360 24 E HA 0.274 4.625 4.350 0.002 0.000 0.269 24 E C -0.908 175.635 176.600 -0.096 0.000 1.022 24 E CA -0.427 55.931 56.400 -0.070 0.000 0.887 24 E CB 0.054 29.728 29.700 -0.044 0.000 0.990 24 E HN 0.259 nan 8.360 nan 0.000 0.426 25 L N 3.269 124.384 121.223 -0.181 0.000 2.343 25 L HA 0.392 4.733 4.340 0.002 0.000 0.275 25 L C 0.056 176.784 176.870 -0.238 0.000 1.056 25 L CA -0.852 53.794 54.840 -0.324 0.000 0.804 25 L CB 1.101 42.705 42.059 -0.759 0.000 1.203 25 L HN 0.670 nan 8.230 nan 0.000 0.440 26 N N 2.580 121.213 118.700 -0.111 0.000 2.700 26 N HA 0.148 4.889 4.740 0.002 0.000 0.242 26 N C -1.265 174.301 175.510 0.093 0.000 1.541 26 N CA -0.483 52.599 53.050 0.053 0.000 0.764 26 N CB 0.480 38.990 38.487 0.038 0.000 1.319 26 N HN 0.394 nan 8.380 nan 0.000 0.518 27 L N 2.091 123.410 121.223 0.161 0.000 2.540 27 L HA 0.393 4.735 4.340 0.002 0.000 0.276 27 L C -0.291 176.620 176.870 0.068 0.000 1.212 27 L CA 0.629 55.547 54.840 0.131 0.000 0.893 27 L CB 0.283 42.407 42.059 0.108 0.000 1.138 27 L HN 0.517 nan 8.230 nan 0.000 0.491 28 S N 5.201 120.930 115.700 0.049 0.000 2.566 28 S HA 0.637 5.108 4.470 0.002 0.000 0.273 28 S C -0.900 173.707 174.600 0.012 0.000 1.157 28 S CA -1.039 57.165 58.200 0.006 0.000 0.938 28 S CB 0.600 63.810 63.200 0.017 0.000 1.087 28 S HN 0.592 nan 8.310 nan 0.000 0.474 29 L N 2.714 123.912 121.223 -0.043 0.000 2.360 29 L HA 0.825 5.166 4.340 0.002 0.000 0.271 29 L C 1.375 178.253 176.870 0.013 0.000 1.057 29 L CA 0.115 54.939 54.840 -0.027 0.000 0.803 29 L CB 1.242 43.227 42.059 -0.124 0.000 1.207 29 L HN 1.194 nan 8.230 nan 0.000 0.445 30 G N 1.565 110.397 108.800 0.053 0.000 2.699 30 G HA2 -0.177 3.784 3.960 0.002 0.000 0.198 30 G HA3 -0.177 3.784 3.960 0.002 0.000 0.198 30 G C -0.271 174.663 174.900 0.057 0.000 1.033 30 G CA -0.355 44.772 45.100 0.045 0.000 0.728 30 G HN 0.505 nan 8.290 nan 0.000 0.484 31 K N 1.318 121.752 120.400 0.056 0.000 2.513 31 K HA 0.685 5.006 4.320 0.002 0.000 0.251 31 K C -0.083 176.538 176.600 0.035 0.000 0.939 31 K CA 0.160 56.478 56.287 0.051 0.000 0.793 31 K CB 1.877 34.398 32.500 0.034 0.000 1.241 31 K HN 0.511 nan 8.250 nan 0.000 0.431 32 S N 2.903 118.629 115.700 0.044 0.000 2.690 32 S HA 0.712 5.183 4.470 0.002 0.000 0.291 32 S C -2.491 172.094 174.600 -0.025 0.000 1.138 32 S CA -1.478 56.703 58.200 -0.033 0.000 1.013 32 S CB 1.088 64.269 63.200 -0.032 0.000 1.053 32 S HN 0.418 nan 8.310 nan 0.000 0.539 33 P HA 0.355 nan 4.420 nan 0.000 0.277 33 P C -0.692 176.420 177.300 -0.314 0.000 1.240 33 P CA -0.641 62.336 63.100 -0.205 0.000 0.798 33 P CB 0.357 31.890 31.700 -0.278 0.000 0.979 34 L N 3.352 124.384 121.223 -0.318 0.000 2.436 34 L HA 0.303 4.644 4.340 0.002 0.000 0.265 34 L C -1.909 174.647 176.870 -0.523 0.000 1.168 34 L CA -1.949 52.614 54.840 -0.462 0.000 0.815 34 L CB -0.146 41.758 42.059 -0.259 0.000 1.109 34 L HN 0.220 nan 8.230 nan 0.000 0.462 35 P HA 0.058 nan 4.420 nan 0.000 0.267 35 P C -1.077 176.052 177.300 -0.284 0.000 1.200 35 P CA -0.053 62.728 63.100 -0.531 0.000 0.772 35 P CB 0.739 32.026 31.700 -0.689 0.000 0.855 36 S N 0.995 116.591 115.700 -0.174 0.000 2.632 36 S HA 0.412 4.883 4.470 0.002 0.000 0.289 36 S C 0.939 175.546 174.600 0.012 0.000 1.115 36 S CA -0.917 57.255 58.200 -0.047 0.000 0.889 36 S CB 1.029 64.243 63.200 0.023 0.000 1.116 36 S HN 0.204 nan 8.310 nan 0.000 0.486 37 L N 0.850 122.088 121.223 0.026 0.000 2.046 37 L HA -0.088 4.253 4.340 0.002 0.000 0.208 37 L C 2.813 179.711 176.870 0.046 0.000 1.077 37 L CA 1.705 56.568 54.840 0.039 0.000 0.747 37 L CB -0.464 41.615 42.059 0.034 0.000 0.896 37 L HN 0.946 nan 8.230 nan 0.000 0.432 38 E N -0.116 120.118 120.200 0.057 0.000 2.171 38 E HA -0.264 4.087 4.350 0.002 0.000 0.197 38 E C 1.159 177.741 176.600 -0.030 0.000 0.997 38 E CA 1.485 57.903 56.400 0.030 0.000 0.810 38 E CB -0.012 29.734 29.700 0.076 0.000 0.738 38 E HN 0.537 nan 8.360 nan 0.000 0.467 39 Y N -0.887 119.384 120.300 -0.048 0.000 2.625 39 Y HA 0.261 4.812 4.550 0.002 0.000 0.285 39 Y C 1.088 176.966 175.900 -0.037 0.000 1.168 39 Y CA 0.168 58.232 58.100 -0.060 0.000 1.250 39 Y CB 1.154 39.541 38.460 -0.121 0.000 1.130 39 Y HN 0.195 nan 8.280 nan 0.000 0.526 40 G N 0.375 109.217 108.800 0.070 0.000 2.147 40 G HA2 -0.257 3.704 3.960 0.002 0.000 0.244 40 G HA3 -0.257 3.704 3.960 0.002 0.000 0.244 40 G C 0.263 175.205 174.900 0.070 0.000 1.005 40 G CA 0.016 45.160 45.100 0.074 0.000 0.713 40 G HN 0.616 nan 8.290 nan 0.000 0.515 41 A N -0.030 122.813 122.820 0.039 0.000 2.492 41 A HA 0.568 4.889 4.320 0.002 0.000 0.254 41 A C 0.463 178.097 177.584 0.084 0.000 1.091 41 A CA 0.368 52.425 52.037 0.033 0.000 0.768 41 A CB 0.386 19.363 19.000 -0.038 0.000 1.028 41 A HN 0.697 nan 8.150 nan 0.000 0.498 42 N N 1.917 120.678 118.700 0.103 0.000 2.410 42 N HA 0.152 4.893 4.740 0.002 0.000 0.287 42 N C -0.088 175.488 175.510 0.110 0.000 1.044 42 N CA -0.500 52.623 53.050 0.122 0.000 0.881 42 N CB 1.047 39.595 38.487 0.101 0.000 1.405 42 N HN 0.598 nan 8.380 nan 0.000 0.490 43 Y N 4.186 124.480 120.300 -0.010 0.000 2.163 43 Y HA -0.001 4.550 4.550 0.002 0.000 0.288 43 Y C 1.095 176.885 175.900 -0.184 0.000 1.136 43 Y CA 1.691 59.698 58.100 -0.155 0.000 1.147 43 Y CB -0.089 38.162 38.460 -0.349 0.000 0.987 43 Y HN 0.555 nan 8.280 nan 0.000 0.509 44 F N -0.925 119.101 119.950 0.128 0.000 2.186 44 F HA -0.165 4.363 4.527 0.002 0.000 0.299 44 F C 2.123 177.928 175.800 0.008 0.000 1.090 44 F CA 0.989 59.030 58.000 0.069 0.000 1.307 44 F CB -0.633 38.430 39.000 0.105 0.000 1.019 44 F HN 0.169 nan 8.300 nan 0.000 0.489 45 L N 0.112 121.415 121.223 0.135 0.000 2.023 45 L HA -0.139 4.202 4.340 0.002 0.000 0.205 45 L C 2.008 178.920 176.870 0.070 0.000 1.073 45 L CA 1.954 56.831 54.840 0.061 0.000 0.745 45 L CB -0.768 41.307 42.059 0.027 0.000 0.900 45 L HN 0.134 nan 8.230 nan 0.000 0.435 46 Q N -1.531 118.199 119.800 -0.118 0.000 2.373 46 Q HA 0.167 4.508 4.340 0.002 0.000 0.210 46 Q C 1.908 177.720 176.000 -0.312 0.000 0.913 46 Q CA 0.990 56.609 55.803 -0.307 0.000 0.911 46 Q CB 0.757 29.219 28.738 -0.461 0.000 1.040 46 Q HN 0.517 nan 8.270 nan 0.000 0.521 47 I N -0.432 119.889 120.570 -0.415 0.000 3.971 47 I HA -0.079 4.092 4.170 0.002 0.000 0.303 47 I C 2.181 177.938 176.117 -0.600 0.000 1.233 47 I CA 0.475 61.426 61.300 -0.582 0.000 1.346 47 I CB 0.297 37.846 38.000 -0.751 0.000 1.273 47 I HN 0.067 nan 8.210 nan 0.000 0.448 48 S N 1.349 116.646 115.700 -0.671 0.000 2.383 48 S HA -0.238 4.233 4.470 0.002 0.000 0.229 48 S C 2.092 176.537 174.600 -0.259 0.000 1.030 48 S CA 1.392 59.324 58.200 -0.447 0.000 1.002 48 S CB -0.279 62.842 63.200 -0.132 0.000 0.829 48 S HN 0.261 nan 8.310 nan 0.000 0.467 49 R N 1.102 121.462 120.500 -0.232 0.000 2.112 49 R HA 0.272 4.613 4.340 0.002 0.000 0.216 49 R C 2.127 178.208 176.300 -0.366 0.000 1.080 49 R CA 1.165 57.075 56.100 -0.318 0.000 0.996 49 R CB -1.170 28.933 30.300 -0.330 0.000 0.902 49 R HN 0.352 nan 8.270 nan 0.000 0.449 50 V N 1.766 121.460 119.914 -0.367 0.000 2.332 50 V HA -0.257 3.864 4.120 0.002 0.000 0.248 50 V C 2.146 178.076 176.094 -0.273 0.000 1.055 50 V CA 2.098 64.169 62.300 -0.381 0.000 1.038 50 V CB -0.807 30.824 31.823 -0.320 0.000 0.651 50 V HN 0.404 nan 8.190 nan 0.000 0.450 51 N N 0.305 118.852 118.700 -0.255 0.000 2.166 51 N HA -0.182 4.559 4.740 0.002 0.000 0.186 51 N C 1.536 176.943 175.510 -0.171 0.000 1.019 51 N CA 1.616 54.558 53.050 -0.181 0.000 0.856 51 N CB -0.290 38.107 38.487 -0.150 0.000 0.993 51 N HN 0.477 nan 8.380 nan 0.000 0.426 52 D N 0.205 120.452 120.400 -0.254 0.000 2.097 52 D HA -0.060 4.582 4.640 0.002 0.000 0.197 52 D C 2.027 178.246 176.300 -0.135 0.000 0.984 52 D CA 0.631 54.443 54.000 -0.313 0.000 0.826 52 D CB -0.215 40.110 40.800 -0.793 0.000 0.973 52 D HN 0.288 nan 8.370 nan 0.000 0.460 53 L N 0.840 121.978 121.223 -0.142 0.000 2.275 53 L HA -0.059 4.282 4.340 0.002 0.000 0.215 53 L C 2.096 178.927 176.870 -0.064 0.000 1.119 53 L CA 0.484 55.302 54.840 -0.037 0.000 0.790 53 L CB -0.305 41.702 42.059 -0.087 0.000 0.919 53 L HN 0.019 nan 8.230 nan 0.000 0.443 54 N N 1.029 119.670 118.700 -0.098 0.000 2.453 54 N HA -0.147 4.595 4.740 0.002 0.000 0.183 54 N C 1.684 177.152 175.510 -0.071 0.000 1.041 54 N CA 0.829 53.826 53.050 -0.089 0.000 0.900 54 N CB 0.245 38.673 38.487 -0.098 0.000 0.961 54 N HN 0.514 nan 8.380 nan 0.000 0.443 55 R N -1.162 119.308 120.500 -0.049 0.000 2.308 55 R HA 0.205 4.547 4.340 0.002 0.000 0.202 55 R C 0.510 176.785 176.300 -0.041 0.000 0.898 55 R CA -0.298 55.779 56.100 -0.038 0.000 1.046 55 R CB 0.023 30.310 30.300 -0.020 0.000 1.026 55 R HN -0.012 nan 8.270 nan 0.000 0.512 56 M N 3.432 123.010 119.600 -0.038 0.000 2.250 56 M HA 0.139 4.620 4.480 0.002 0.000 0.337 56 M C -2.068 174.168 176.300 -0.107 0.000 1.161 56 M CA -2.444 52.810 55.300 -0.077 0.000 1.088 56 M CB -0.126 32.419 32.600 -0.093 0.000 1.639 56 M HN -0.049 nan 8.290 nan 0.000 0.447 57 P HA 0.041 nan 4.420 nan 0.000 0.271 57 P C 0.607 177.801 177.300 -0.176 0.000 1.216 57 P CA 0.045 63.070 63.100 -0.124 0.000 0.776 57 P CB 0.390 32.037 31.700 -0.089 0.000 0.881 58 T N 1.063 115.458 114.554 -0.266 0.000 2.833 58 T HA -0.136 4.215 4.350 0.002 0.000 0.269 58 T C 1.020 175.532 174.700 -0.314 0.000 1.054 58 T CA 1.745 63.549 62.100 -0.493 0.000 1.135 58 T CB -0.569 67.857 68.868 -0.738 0.000 0.869 58 T HN 0.352 nan 8.240 nan 0.000 0.466 59 D N 0.429 120.739 120.400 -0.149 0.000 2.123 59 D HA -0.058 4.583 4.640 0.002 0.000 0.196 59 D C 1.880 178.196 176.300 0.027 0.000 0.992 59 D CA 1.065 55.044 54.000 -0.035 0.000 0.833 59 D CB -0.251 40.539 40.800 -0.016 0.000 0.954 59 D HN 0.318 nan 8.370 nan 0.000 0.455 60 M N -0.405 119.205 119.600 0.016 0.000 2.200 60 M HA 0.026 4.507 4.480 0.002 0.000 0.265 60 M C 1.755 178.155 176.300 0.166 0.000 1.066 60 M CA 0.645 56.012 55.300 0.113 0.000 1.127 60 M CB -0.158 32.440 32.600 -0.004 0.000 1.379 60 M HN 0.013 nan 8.290 nan 0.000 0.420 61 L N 0.044 121.285 121.223 0.030 0.000 2.017 61 L HA -0.227 4.114 4.340 0.002 0.000 0.208 61 L C 2.296 179.289 176.870 0.205 0.000 1.073 61 L CA 1.942 56.828 54.840 0.076 0.000 0.745 61 L CB -0.674 41.364 42.059 -0.034 0.000 0.894 61 L HN 0.277 nan 8.230 nan 0.000 0.432 62 K N -0.979 119.538 120.400 0.196 0.000 2.044 62 K HA -0.258 4.064 4.320 0.002 0.000 0.210 62 K C 2.133 178.877 176.600 0.240 0.000 1.049 62 K CA 2.077 58.539 56.287 0.291 0.000 0.927 62 K CB -0.378 32.286 32.500 0.273 0.000 0.713 62 K HN 0.271 nan 8.250 nan 0.000 0.443 63 L N 0.297 121.638 121.223 0.196 0.000 2.017 63 L HA -0.091 4.250 4.340 0.002 0.000 0.208 63 L C 1.881 178.826 176.870 0.125 0.000 1.073 63 L CA 1.725 56.637 54.840 0.120 0.000 0.745 63 L CB -0.582 41.531 42.059 0.090 0.000 0.894 63 L HN 0.121 nan 8.230 nan 0.000 0.432 64 F N -0.330 119.664 119.950 0.072 0.000 2.407 64 F HA -0.066 4.462 4.527 0.002 0.000 0.299 64 F C 2.306 178.168 175.800 0.103 0.000 1.097 64 F CA 1.383 59.426 58.000 0.072 0.000 1.422 64 F CB -0.757 38.269 39.000 0.043 0.000 1.067 64 F HN 0.315 nan 8.300 nan 0.000 0.539 65 T N -4.445 110.281 114.554 0.287 0.000 3.040 65 T HA -0.032 4.320 4.350 0.002 0.000 0.250 65 T C 1.918 176.730 174.700 0.188 0.000 1.058 65 T CA 0.208 62.441 62.100 0.221 0.000 0.988 65 T CB -0.713 68.288 68.868 0.221 0.000 0.993 65 T HN 0.388 nan 8.240 nan 0.000 0.519 66 H N 1.963 121.091 119.070 0.097 0.000 2.362 66 H HA -0.182 4.375 4.556 0.001 0.000 0.294 66 H C 0.940 176.295 175.328 0.046 0.000 1.113 66 H CA 2.366 58.453 56.048 0.064 0.000 1.253 66 H CB -0.164 29.620 29.762 0.037 0.000 1.363 66 H HN 0.434 nan 8.280 nan 0.000 0.494 67 D N -0.037 120.377 120.400 0.024 0.000 2.289 67 D HA -0.001 4.640 4.640 0.002 0.000 0.207 67 D C 2.119 178.403 176.300 -0.027 0.000 0.966 67 D CA 1.046 55.017 54.000 -0.047 0.000 0.868 67 D CB 0.139 40.961 40.800 0.037 0.000 0.943 67 D HN 0.640 nan 8.370 nan 0.000 0.514 68 I N -3.467 117.117 120.570 0.023 0.000 4.057 68 I HA 0.215 4.386 4.170 0.002 0.000 0.334 68 I C 0.419 176.564 176.117 0.047 0.000 1.308 68 I CA 0.044 61.370 61.300 0.043 0.000 1.125 68 I CB 0.270 38.317 38.000 0.078 0.000 1.034 68 I HN -0.172 nan 8.210 nan 0.000 0.401 69 M N 3.381 123.000 119.600 0.032 0.000 3.561 69 M HA 0.384 4.865 4.480 0.002 0.000 0.230 69 M C -0.011 176.279 176.300 -0.016 0.000 1.387 69 M CA -0.179 55.137 55.300 0.027 0.000 1.570 69 M CB -0.024 32.603 32.600 0.046 0.000 1.057 69 M HN 0.277 nan 8.290 nan 0.000 0.607 70 L N 3.135 124.351 121.223 -0.012 0.000 2.461 70 L HA 0.135 4.476 4.340 0.002 0.000 0.259 70 L C -1.626 175.233 176.870 -0.019 0.000 1.248 70 L CA -1.162 53.665 54.840 -0.022 0.000 0.823 70 L CB -0.307 41.748 42.059 -0.007 0.000 1.111 70 L HN 0.294 nan 8.230 nan 0.000 0.516 71 P HA 0.210 nan 4.420 nan 0.000 0.292 71 P C -1.451 175.837 177.300 -0.020 0.000 1.287 71 P CA -0.682 62.403 63.100 -0.025 0.000 0.800 71 P CB 0.913 32.598 31.700 -0.025 0.000 0.945 72 E N 0.998 121.182 120.200 -0.027 0.000 2.351 72 E HA 0.104 4.455 4.350 0.002 0.000 0.266 72 E C 0.739 177.319 176.600 -0.033 0.000 1.031 72 E CA 0.259 56.641 56.400 -0.030 0.000 0.911 72 E CB -0.015 29.657 29.700 -0.048 0.000 0.986 72 E HN 0.352 nan 8.360 nan 0.000 0.446 73 S N 1.580 117.262 115.700 -0.030 0.000 2.568 73 S HA -0.045 4.426 4.470 0.002 0.000 0.232 73 S C 0.949 175.507 174.600 -0.070 0.000 0.975 73 S CA -0.293 57.885 58.200 -0.036 0.000 0.949 73 S CB 0.067 63.255 63.200 -0.021 0.000 0.829 73 S HN 0.568 nan 8.310 nan 0.000 0.479 74 D N 2.678 123.029 120.400 -0.081 0.000 2.149 74 D HA -0.163 4.478 4.640 0.002 0.000 0.198 74 D C 1.735 177.908 176.300 -0.212 0.000 0.990 74 D CA 0.735 54.668 54.000 -0.112 0.000 0.839 74 D CB -0.628 40.116 40.800 -0.093 0.000 0.948 74 D HN 0.453 nan 8.370 nan 0.000 0.460 75 L N 0.382 121.455 121.223 -0.250 0.000 2.083 75 L HA -0.161 4.180 4.340 0.002 0.000 0.209 75 L C 2.144 178.512 176.870 -0.836 0.000 1.083 75 L CA 1.437 55.991 54.840 -0.478 0.000 0.752 75 L CB -0.273 41.612 42.059 -0.290 0.000 0.899 75 L HN -0.077 nan 8.230 nan 0.000 0.433 76 D N -0.110 120.055 120.400 -0.391 0.000 2.097 76 D HA -0.195 4.446 4.640 0.002 0.000 0.195 76 D C 2.161 178.341 176.300 -0.201 0.000 0.989 76 D CA 1.167 55.049 54.000 -0.196 0.000 0.827 76 D CB 0.025 40.819 40.800 -0.009 0.000 0.966 76 D HN 0.063 nan 8.370 nan 0.000 0.456 77 K N 0.418 120.707 120.400 -0.185 0.000 2.063 77 K HA -0.074 4.247 4.320 0.002 0.000 0.208 77 K C 2.123 178.623 176.600 -0.167 0.000 1.048 77 K CA 0.273 56.483 56.287 -0.128 0.000 0.928 77 K CB -0.618 31.825 32.500 -0.095 0.000 0.713 77 K HN -0.001 nan 8.250 nan 0.000 0.442 78 V N 0.322 120.062 119.914 -0.290 0.000 2.332 78 V HA -0.285 3.836 4.120 0.002 0.000 0.248 78 V C 1.802 177.769 176.094 -0.212 0.000 1.055 78 V CA 1.741 63.865 62.300 -0.292 0.000 1.038 78 V CB -0.646 30.946 31.823 -0.386 0.000 0.651 78 V HN 0.315 nan 8.190 nan 0.000 0.450 79 Y N 0.264 120.492 120.300 -0.120 0.000 2.181 79 Y HA -0.226 4.325 4.550 0.002 0.000 0.288 79 Y C 2.686 178.533 175.900 -0.088 0.000 1.146 79 Y CA 1.385 59.417 58.100 -0.114 0.000 1.164 79 Y CB -0.270 38.142 38.460 -0.080 0.000 0.982 79 Y HN 0.257 nan 8.280 nan 0.000 0.515 80 E N 0.643 120.883 120.200 0.067 0.000 2.038 80 E HA -0.225 4.126 4.350 0.002 0.000 0.195 80 E C 2.089 178.686 176.600 -0.005 0.000 1.000 80 E CA 1.624 58.039 56.400 0.025 0.000 0.803 80 E CB -0.239 29.463 29.700 0.004 0.000 0.750 80 E HN 0.482 nan 8.360 nan 0.000 0.448 81 I N 0.729 121.276 120.570 -0.038 0.000 2.252 81 I HA -0.246 3.926 4.170 0.002 0.000 0.245 81 I C 1.981 178.068 176.117 -0.050 0.000 1.102 81 I CA 0.881 62.152 61.300 -0.048 0.000 1.385 81 I CB -0.055 37.904 38.000 -0.070 0.000 1.064 81 I HN 0.108 nan 8.210 nan 0.000 0.414 82 L N 0.569 121.739 121.223 -0.089 0.000 2.599 82 L HA 0.019 4.360 4.340 0.002 0.000 0.230 82 L C 0.347 177.216 176.870 -0.002 0.000 1.141 82 L CA 0.190 54.967 54.840 -0.106 0.000 0.877 82 L CB -0.552 41.274 42.059 -0.389 0.000 1.009 82 L HN 0.187 nan 8.230 nan 0.000 0.447 83 K N 1.187 121.593 120.400 0.010 0.000 3.451 83 K HA -0.177 4.144 4.320 0.002 0.000 0.273 83 K C -0.340 176.287 176.600 0.045 0.000 0.944 83 K CA 0.530 56.836 56.287 0.031 0.000 0.734 83 K CB -1.509 31.011 32.500 0.034 0.000 1.437 83 K HN 0.319 nan 8.250 nan 0.000 0.454 84 I N 1.495 122.087 120.570 0.037 0.000 2.307 84 I HA 0.045 4.216 4.170 0.002 0.000 0.289 84 I C 1.163 177.262 176.117 -0.030 0.000 1.021 84 I CA -0.609 60.703 61.300 0.021 0.000 1.224 84 I CB 1.151 39.158 38.000 0.013 0.000 1.376 84 I HN 0.203 nan 8.210 nan 0.000 0.470 85 N N 3.146 121.826 118.700 -0.032 0.000 2.300 85 N HA -0.045 4.696 4.740 0.002 0.000 0.179 85 N C 0.193 175.650 175.510 -0.090 0.000 1.016 85 N CA 0.519 53.541 53.050 -0.046 0.000 0.876 85 N CB 0.191 38.662 38.487 -0.027 0.000 0.979 85 N HN 0.670 nan 8.380 nan 0.000 0.432 86 S N -0.894 114.733 115.700 -0.122 0.000 2.533 86 S HA 0.631 5.103 4.470 0.002 0.000 0.271 86 S C -0.672 173.800 174.600 -0.214 0.000 1.143 86 S CA -0.934 57.175 58.200 -0.152 0.000 0.891 86 S CB 1.554 64.698 63.200 -0.092 0.000 1.105 86 S HN -0.001 nan 8.310 nan 0.000 0.468 87 V N -0.336 119.412 119.914 -0.276 0.000 3.046 87 V HA 0.941 5.062 4.120 0.002 0.000 0.316 87 V C -0.976 174.971 176.094 -0.245 0.000 1.104 87 V CA -1.043 61.053 62.300 -0.340 0.000 1.006 87 V CB 1.636 33.099 31.823 -0.601 0.000 1.058 87 V HN 1.321 nan 8.190 nan 0.000 0.440 88 K N 1.294 121.528 120.400 -0.276 0.000 2.468 88 K HA 0.535 4.856 4.320 0.002 0.000 0.252 88 K C -1.111 175.302 176.600 -0.311 0.000 0.932 88 K CA -0.724 55.462 56.287 -0.169 0.000 0.794 88 K CB 2.192 34.646 32.500 -0.077 0.000 1.241 88 K HN 0.615 nan 8.250 nan 0.000 0.428 89 Y N 0.944 121.116 120.300 -0.214 0.000 2.396 89 Y HA 0.205 4.756 4.550 0.003 0.000 0.292 89 Y C -0.038 175.435 175.900 -0.710 0.000 1.128 89 Y CA 0.417 58.226 58.100 -0.486 0.000 1.194 89 Y CB 0.461 38.574 38.460 -0.579 0.000 1.124 89 Y HN 0.506 nan 8.280 nan 0.000 0.543 90 Y N -0.815 119.574 120.300 0.149 0.000 2.545 90 Y HA 0.641 5.192 4.550 0.002 0.000 0.348 90 Y C 0.217 176.158 175.900 0.068 0.000 1.002 90 Y CA -1.502 56.646 58.100 0.080 0.000 1.039 90 Y CB 2.436 40.934 38.460 0.063 0.000 1.271 90 Y HN -0.015 nan 8.280 nan 0.000 0.467 91 G N 1.779 110.715 108.800 0.227 0.000 3.220 91 G HA2 -0.055 3.906 3.960 0.002 0.000 0.636 91 G HA3 -0.055 3.906 3.960 0.002 0.000 0.636 91 G C -0.253 174.712 174.900 0.109 0.000 1.226 91 G CA -0.641 44.545 45.100 0.143 0.000 1.177 91 G HN 0.676 nan 8.290 nan 0.000 0.527 92 R N 1.394 121.964 120.500 0.115 0.000 2.096 92 R HA -0.020 4.321 4.340 0.002 0.000 0.229 92 R C 2.169 178.501 176.300 0.054 0.000 1.134 92 R CA 2.671 58.831 56.100 0.101 0.000 0.917 92 R CB -0.516 29.852 30.300 0.113 0.000 0.832 92 R HN 0.565 nan 8.270 nan 0.000 0.430 93 S N 0.007 115.734 115.700 0.045 0.000 2.602 93 S HA 0.165 4.636 4.470 0.002 0.000 0.246 93 S C -0.738 173.868 174.600 0.010 0.000 1.009 93 S CA -0.045 58.168 58.200 0.021 0.000 1.052 93 S CB 0.416 63.630 63.200 0.024 0.000 0.778 93 S HN 0.334 nan 8.310 nan 0.000 0.455 94 T N 3.103 117.663 114.554 0.009 0.000 2.738 94 T HA 0.234 4.586 4.350 0.002 0.000 0.298 94 T C 0.025 174.708 174.700 -0.029 0.000 0.962 94 T CA -0.593 61.506 62.100 -0.002 0.000 0.972 94 T CB 0.619 69.495 68.868 0.012 0.000 0.928 94 T HN 0.180 nan 8.240 nan 0.000 0.474 95 K N 2.512 122.891 120.400 -0.036 0.000 2.416 95 K HA 0.553 4.874 4.320 0.002 0.000 0.283 95 K C -0.051 176.513 176.600 -0.058 0.000 1.037 95 K CA -0.251 56.002 56.287 -0.056 0.000 0.995 95 K CB 0.600 33.071 32.500 -0.048 0.000 0.938 95 K HN 0.723 nan 8.250 nan 0.000 0.475 96 A N 2.330 125.103 122.820 -0.078 0.000 2.593 96 A HA 0.220 4.541 4.320 0.002 0.000 0.290 96 A C 0.020 177.559 177.584 -0.075 0.000 1.126 96 A CA -0.733 51.258 52.037 -0.077 0.000 0.695 96 A CB 1.178 20.124 19.000 -0.090 0.000 1.290 96 A HN 0.655 nan 8.150 nan 0.000 0.414 97 D N 0.020 120.385 120.400 -0.059 0.000 2.097 97 D HA 0.161 4.802 4.640 0.002 0.000 0.197 97 D C 0.812 177.127 176.300 0.024 0.000 0.984 97 D CA 2.283 56.276 54.000 -0.012 0.000 0.826 97 D CB 0.160 40.964 40.800 0.006 0.000 0.973 97 D HN 0.826 nan 8.370 nan 0.000 0.460 98 A N -0.143 122.665 122.820 -0.020 0.000 2.435 98 A HA 0.550 4.872 4.320 0.002 0.000 0.304 98 A C -0.844 176.701 177.584 -0.065 0.000 1.064 98 A CA -0.557 51.495 52.037 0.025 0.000 0.727 98 A CB 2.053 21.080 19.000 0.046 0.000 1.284 98 A HN -0.086 nan 8.150 nan 0.000 0.415 99 V N 1.741 121.661 119.914 0.011 0.000 2.481 99 V HA 0.554 4.676 4.120 0.002 0.000 0.286 99 V C -0.322 175.707 176.094 -0.108 0.000 1.042 99 V CA -0.217 62.059 62.300 -0.039 0.000 0.928 99 V CB 1.369 33.272 31.823 0.133 0.000 0.986 99 V HN 0.682 nan 8.190 nan 0.000 0.462 100 V N 3.550 123.294 119.914 -0.283 0.000 2.789 100 V HA 0.923 5.044 4.120 0.002 0.000 0.311 100 V C -0.082 175.866 176.094 -0.244 0.000 1.073 100 V CA -0.429 61.687 62.300 -0.306 0.000 0.921 100 V CB 1.996 33.527 31.823 -0.487 0.000 1.009 100 V HN 1.033 nan 8.190 nan 0.000 0.426 101 A N 2.427 125.182 122.820 -0.109 0.000 2.498 101 A HA 0.862 5.183 4.320 0.002 0.000 0.298 101 A C -1.638 175.944 177.584 -0.002 0.000 1.075 101 A CA -0.459 51.555 52.037 -0.039 0.000 0.714 101 A CB 1.965 20.910 19.000 -0.092 0.000 1.299 101 A HN 0.737 nan 8.150 nan 0.000 0.407 102 D N 1.688 122.107 120.400 0.031 0.000 2.476 102 D HA 0.427 5.068 4.640 0.002 0.000 0.251 102 D C -0.318 175.980 176.300 -0.003 0.000 1.291 102 D CA -0.227 53.783 54.000 0.016 0.000 0.939 102 D CB 0.915 41.749 40.800 0.057 0.000 1.221 102 D HN 0.314 nan 8.370 nan 0.000 0.567 103 L N 2.047 123.262 121.223 -0.014 0.000 2.700 103 L HA 0.200 4.541 4.340 0.002 0.000 0.234 103 L C 0.967 177.831 176.870 -0.010 0.000 1.156 103 L CA -0.202 54.639 54.840 0.001 0.000 0.946 103 L CB -0.091 41.980 42.059 0.019 0.000 1.216 103 L HN 0.252 nan 8.230 nan 0.000 0.493 104 S N -0.108 115.567 115.700 -0.041 0.000 2.730 104 S HA 0.695 5.166 4.470 0.002 0.000 0.284 104 S C 0.127 174.633 174.600 -0.156 0.000 1.153 104 S CA -0.506 57.645 58.200 -0.081 0.000 0.995 104 S CB 2.163 65.317 63.200 -0.076 0.000 1.058 104 S HN 0.080 nan 8.310 nan 0.000 0.552 105 A N 1.096 123.750 122.820 -0.277 0.000 2.838 105 A HA 0.451 4.772 4.320 0.002 0.000 0.337 105 A C 0.336 177.750 177.584 -0.283 0.000 1.383 105 A CA -0.685 51.108 52.037 -0.406 0.000 0.985 105 A CB -0.322 18.097 19.000 -0.969 0.000 1.157 105 A HN 0.758 nan 8.150 nan 0.000 0.497 106 R N 1.570 121.965 120.500 -0.175 0.000 2.538 106 R HA 0.009 4.350 4.340 0.002 0.000 0.282 106 R C 0.315 176.545 176.300 -0.117 0.000 1.009 106 R CA 0.965 56.994 56.100 -0.119 0.000 1.063 106 R CB -0.027 30.222 30.300 -0.084 0.000 0.945 106 R HN 0.869 nan 8.270 nan 0.000 0.414 107 N N 0.638 119.284 118.700 -0.090 0.000 2.946 107 N HA -0.189 4.552 4.740 0.002 0.000 0.207 107 N C -1.293 174.166 175.510 -0.084 0.000 0.906 107 N CA 1.894 54.900 53.050 -0.072 0.000 1.035 107 N CB -0.488 37.959 38.487 -0.067 0.000 0.998 107 N HN 0.597 nan 8.380 nan 0.000 0.595 108 K N 0.065 120.390 120.400 -0.125 0.000 2.123 108 K HA 0.453 4.774 4.320 0.002 0.000 0.259 108 K C 0.587 177.195 176.600 0.013 0.000 0.960 108 K CA -0.639 55.577 56.287 -0.118 0.000 0.872 108 K CB 2.019 34.428 32.500 -0.153 0.000 1.079 108 K HN -0.018 nan 8.250 nan 0.000 0.440 109 L N 2.092 123.346 121.223 0.052 0.000 2.624 109 L HA 0.305 4.646 4.340 0.002 0.000 0.222 109 L C -0.360 176.694 176.870 0.307 0.000 1.046 109 L CA 0.809 55.781 54.840 0.219 0.000 0.872 109 L CB 0.322 42.511 42.059 0.217 0.000 1.190 109 L HN 0.634 nan 8.230 nan 0.000 0.487 110 F N -2.346 117.709 119.950 0.175 0.000 2.579 110 F HA 0.560 5.089 4.527 0.002 0.000 0.324 110 F C 1.036 176.819 175.800 -0.028 0.000 1.058 110 F CA -0.934 57.053 58.000 -0.021 0.000 0.944 110 F CB 0.867 39.856 39.000 -0.019 0.000 1.245 110 F HN -0.284 nan 8.300 nan 0.000 0.477 111 K N 0.570 120.928 120.400 -0.070 0.000 2.029 111 K HA 0.215 4.537 4.320 0.002 0.000 0.205 111 K C 0.267 176.946 176.600 0.132 0.000 1.042 111 K CA 0.811 57.033 56.287 -0.108 0.000 0.949 111 K CB 0.058 32.403 32.500 -0.259 0.000 0.740 111 K HN 0.588 nan 8.250 nan 0.000 0.442 112 R N 0.715 121.342 120.500 0.212 0.000 2.867 112 R HA 0.235 4.576 4.340 0.002 0.000 0.268 112 R C -1.143 175.318 176.300 0.268 0.000 1.014 112 R CA -0.735 55.494 56.100 0.214 0.000 0.946 112 R CB 1.928 32.286 30.300 0.096 0.000 1.208 112 R HN -0.020 nan 8.270 nan 0.000 0.477 113 E N 1.472 121.793 120.200 0.201 0.000 2.316 113 E HA 0.135 4.486 4.350 0.002 0.000 0.275 113 E C -0.464 176.131 176.600 -0.009 0.000 1.029 113 E CA 0.083 56.533 56.400 0.083 0.000 0.871 113 E CB 0.666 30.431 29.700 0.109 0.000 1.022 113 E HN 0.491 nan 8.360 nan 0.000 0.418 114 R N 1.718 122.162 120.500 -0.093 0.000 3.014 114 R HA 0.516 4.857 4.340 0.002 0.000 0.262 114 R C -1.483 174.756 176.300 -0.103 0.000 1.066 114 R CA -0.821 55.235 56.100 -0.073 0.000 0.939 114 R CB 0.758 31.024 30.300 -0.056 0.000 1.372 114 R HN 0.344 nan 8.270 nan 0.000 0.431 115 D N -0.201 120.152 120.400 -0.078 0.000 2.592 115 D HA 0.449 5.090 4.640 0.002 0.000 0.263 115 D C -0.710 175.550 176.300 -0.067 0.000 1.132 115 D CA -0.618 53.337 54.000 -0.075 0.000 0.996 115 D CB 0.973 41.742 40.800 -0.052 0.000 1.442 115 D HN 0.817 nan 8.370 nan 0.000 0.486 116 A N 0.510 123.293 122.820 -0.062 0.000 2.600 116 A HA 0.036 4.357 4.320 0.002 0.000 0.253 116 A C 0.616 178.176 177.584 -0.040 0.000 0.997 116 A CA 0.267 52.273 52.037 -0.052 0.000 0.820 116 A CB -0.940 18.033 19.000 -0.045 0.000 0.888 116 A HN 0.497 nan 8.150 nan 0.000 0.508 125 E N 1.654 121.841 120.200 -0.020 0.000 2.207 125 E HA 0.555 4.906 4.350 0.002 0.000 0.270 125 E C -0.343 176.233 176.600 -0.040 0.000 0.927 125 E CA -0.770 55.615 56.400 -0.025 0.000 0.799 125 E CB 0.988 30.672 29.700 -0.026 0.000 1.172 125 E HN 0.482 nan 8.360 nan 0.000 0.404 126 N N 2.715 121.387 118.700 -0.047 0.000 2.431 126 N HA 0.010 4.751 4.740 0.002 0.000 0.265 126 N C -0.300 175.152 175.510 -0.097 0.000 1.184 126 N CA 0.258 53.265 53.050 -0.072 0.000 0.943 126 N CB 0.461 38.907 38.487 -0.069 0.000 1.080 126 N HN 0.495 nan 8.380 nan 0.000 0.477 127 N N 3.295 121.935 118.700 -0.101 0.000 2.203 127 N HA 0.206 4.947 4.740 0.002 0.000 0.207 127 N C -0.962 174.464 175.510 -0.140 0.000 1.130 127 N CA -0.007 52.979 53.050 -0.106 0.000 0.861 127 N CB 0.147 38.598 38.487 -0.061 0.000 1.005 127 N HN 0.487 nan 8.380 nan 0.000 0.507 128 L N 0.091 121.218 121.223 -0.160 0.000 2.330 128 L HA 0.361 4.702 4.340 0.002 0.000 0.271 128 L C -0.349 176.384 176.870 -0.227 0.000 1.013 128 L CA -1.116 53.638 54.840 -0.142 0.000 0.816 128 L CB 1.257 43.286 42.059 -0.050 0.000 1.287 128 L HN 0.036 nan 8.230 nan 0.000 0.435 129 Y N 2.514 122.842 120.300 0.046 0.000 2.994 129 Y HA 0.399 4.950 4.550 0.002 0.000 0.393 129 Y C -0.077 175.847 175.900 0.039 0.000 1.118 129 Y CA -0.098 58.023 58.100 0.034 0.000 1.906 129 Y CB -0.319 38.155 38.460 0.024 0.000 1.925 129 Y HN 0.250 nan 8.280 nan 0.000 0.446 130 I N -0.772 119.860 120.570 0.102 0.000 2.534 130 I HA 0.187 4.358 4.170 0.002 0.000 0.288 130 I C 0.118 176.239 176.117 0.007 0.000 1.077 130 I CA -0.895 60.456 61.300 0.086 0.000 1.051 130 I CB 1.954 39.986 38.000 0.053 0.000 1.234 130 I HN 0.058 nan 8.210 nan 0.000 0.425 131 S N 2.594 118.327 115.700 0.054 0.000 3.614 131 S HA -0.193 4.279 4.470 0.002 0.000 0.360 131 S C -0.202 174.361 174.600 -0.062 0.000 1.023 131 S CA 0.751 58.869 58.200 -0.137 0.000 1.114 131 S CB -1.128 61.709 63.200 -0.606 0.000 0.907 131 S HN 0.844 nan 8.310 nan 0.000 0.470 132 D N 0.574 121.058 120.400 0.141 0.000 2.473 132 D HA 0.407 5.048 4.640 0.002 0.000 0.226 132 D C 0.903 177.356 176.300 0.255 0.000 1.089 132 D CA -0.971 53.121 54.000 0.154 0.000 0.883 132 D CB 0.079 40.921 40.800 0.070 0.000 1.029 132 D HN 0.489 nan 8.370 nan 0.000 0.517 133 Y N 2.456 122.962 120.300 0.344 0.000 2.574 133 Y HA 0.076 4.627 4.550 0.002 0.000 0.294 133 Y C 1.215 177.205 175.900 0.151 0.000 1.142 133 Y CA 0.674 58.926 58.100 0.253 0.000 1.314 133 Y CB -0.068 38.494 38.460 0.169 0.000 0.991 133 Y HN 0.122 nan 8.280 nan 0.000 0.555 134 K N 0.389 120.552 120.400 -0.396 0.000 2.525 134 K HA 0.076 4.397 4.320 0.002 0.000 0.192 134 K C 1.319 177.914 176.600 -0.009 0.000 1.029 134 K CA 0.643 56.762 56.287 -0.280 0.000 1.029 134 K CB -0.121 32.165 32.500 -0.356 0.000 0.814 134 K HN 0.528 nan 8.250 nan 0.000 0.503 135 M N 0.352 119.993 119.600 0.069 0.000 2.492 135 M HA -0.034 4.447 4.480 0.002 0.000 0.262 135 M C 0.647 177.040 176.300 0.155 0.000 1.090 135 M CA 0.489 55.864 55.300 0.126 0.000 1.110 135 M CB 0.045 32.737 32.600 0.152 0.000 1.407 135 M HN 0.001 nan 8.290 nan 0.000 0.470 136 L N 2.730 124.062 121.223 0.182 0.000 2.384 136 L HA 0.106 4.447 4.340 0.002 0.000 0.258 136 L C 0.800 177.890 176.870 0.367 0.000 1.266 136 L CA 0.121 55.103 54.840 0.237 0.000 1.162 136 L CB -0.639 41.556 42.059 0.227 0.000 1.375 136 L HN 0.123 nan 8.230 nan 0.000 0.420 137 T N -1.150 113.601 114.554 0.327 0.000 2.788 137 T HA 0.060 4.411 4.350 0.002 0.000 0.287 137 T C 0.894 175.864 174.700 0.450 0.000 1.007 137 T CA -0.288 62.060 62.100 0.414 0.000 1.005 137 T CB 0.434 69.474 68.868 0.287 0.000 1.012 137 T HN 0.289 nan 8.240 nan 0.000 0.530 138 F N 0.765 120.838 119.950 0.204 0.000 2.722 138 F HA 0.103 4.631 4.527 0.002 0.000 0.298 138 F C 1.375 177.259 175.800 0.140 0.000 1.175 138 F CA 0.059 57.973 58.000 -0.143 0.000 1.462 138 F CB -1.071 37.903 39.000 -0.044 0.000 1.111 138 F HN 0.613 nan 8.300 nan 0.000 0.592 139 D N 0.196 120.657 120.400 0.101 0.000 2.220 139 D HA -0.213 4.428 4.640 0.002 0.000 0.198 139 D C 2.336 178.468 176.300 -0.280 0.000 1.001 139 D CA 1.853 55.750 54.000 -0.172 0.000 0.875 139 D CB -0.465 40.320 40.800 -0.024 0.000 0.921 139 D HN 0.321 nan 8.370 nan 0.000 0.454 140 V N -2.536 117.234 119.914 -0.240 0.000 3.383 140 V HA -0.073 4.048 4.120 0.002 0.000 0.272 140 V C 1.256 177.136 176.094 -0.358 0.000 1.181 140 V CA 1.126 63.249 62.300 -0.293 0.000 1.171 140 V CB -1.172 30.464 31.823 -0.312 0.000 0.800 140 V HN 0.132 nan 8.190 nan 0.000 0.515 141 F N -0.796 119.045 119.950 -0.183 0.000 2.706 141 F HA 0.400 4.928 4.527 0.002 0.000 0.313 141 F C 2.267 178.043 175.800 -0.039 0.000 1.096 141 F CA -0.321 57.638 58.000 -0.069 0.000 1.219 141 F CB 0.272 39.222 39.000 -0.084 0.000 1.051 141 F HN -0.053 nan 8.300 nan 0.000 0.568 142 R N 1.560 121.928 120.500 -0.221 0.000 2.081 142 R HA -0.095 4.246 4.340 0.002 0.000 0.235 142 R C -0.829 175.480 176.300 0.015 0.000 1.131 142 R CA 1.572 57.439 56.100 -0.388 0.000 0.960 142 R CB -1.195 28.468 30.300 -1.062 0.000 0.856 142 R HN 0.048 nan 8.270 nan 0.000 0.436 143 P HA -0.224 nan 4.420 nan 0.000 0.220 143 P C 0.960 178.423 177.300 0.271 0.000 1.155 143 P CA 1.575 64.755 63.100 0.132 0.000 0.880 143 P CB -0.096 31.683 31.700 0.133 0.000 0.790 144 L N -3.830 117.575 121.223 0.303 0.000 2.376 144 L HA -0.074 4.268 4.340 0.002 0.000 0.219 144 L C 2.189 179.199 176.870 0.233 0.000 1.133 144 L CA 0.715 55.708 54.840 0.255 0.000 0.816 144 L CB -0.677 41.471 42.059 0.149 0.000 0.933 144 L HN -0.089 nan 8.230 nan 0.000 0.449 145 F N 0.447 120.516 119.950 0.199 0.000 2.186 145 F HA -0.168 4.360 4.527 0.002 0.000 0.299 145 F C 1.846 177.757 175.800 0.186 0.000 1.090 145 F CA 1.204 59.327 58.000 0.204 0.000 1.307 145 F CB -0.169 38.976 39.000 0.242 0.000 1.019 145 F HN 0.092 nan 8.300 nan 0.000 0.489 146 D N -1.360 119.252 120.400 0.354 0.000 2.349 146 D HA 0.023 4.664 4.640 0.002 0.000 0.214 146 D C -0.116 176.310 176.300 0.210 0.000 1.063 146 D CA 0.111 54.257 54.000 0.243 0.000 0.847 146 D CB -0.253 40.661 40.800 0.190 0.000 0.933 146 D HN 0.059 nan 8.370 nan 0.000 0.513 147 F N 0.571 120.589 119.950 0.113 0.000 2.396 147 F HA 0.256 4.784 4.527 0.002 0.000 0.343 147 F C 0.875 176.715 175.800 0.068 0.000 1.104 147 F CA -0.125 57.932 58.000 0.095 0.000 1.161 147 F CB 0.874 39.957 39.000 0.138 0.000 1.146 147 F HN -0.257 nan 8.300 nan 0.000 0.522 148 V N 2.697 122.274 119.914 -0.562 0.000 4.454 148 V HA 0.147 4.268 4.120 0.002 0.000 0.159 148 V C 0.181 176.006 176.094 -0.448 0.000 1.262 148 V CA -0.172 61.947 62.300 -0.301 0.000 1.223 148 V CB -0.115 31.622 31.823 -0.142 0.000 1.452 148 V HN 0.634 nan 8.190 nan 0.000 0.595 149 N N 0.530 118.957 118.700 -0.455 0.000 2.238 149 N HA 0.175 4.917 4.740 0.002 0.000 0.235 149 N C -0.229 175.093 175.510 -0.314 0.000 1.209 149 N CA -0.065 52.808 53.050 -0.295 0.000 0.879 149 N CB 0.455 38.848 38.487 -0.158 0.000 1.136 149 N HN 0.584 nan 8.380 nan 0.000 0.517 150 E N 0.282 120.158 120.200 -0.541 0.000 2.331 150 E HA 0.071 4.422 4.350 0.002 0.000 0.272 150 E C 0.719 177.263 176.600 -0.094 0.000 1.036 150 E CA -0.249 55.979 56.400 -0.287 0.000 0.864 150 E CB 1.919 31.470 29.700 -0.248 0.000 1.035 150 E HN 0.046 nan 8.360 nan 0.000 0.408 151 K N 1.767 122.136 120.400 -0.052 0.000 2.097 151 K HA -0.087 4.234 4.320 0.002 0.000 0.205 151 K C -0.169 176.286 176.600 -0.241 0.000 1.050 151 K CA 1.156 57.353 56.287 -0.151 0.000 0.938 151 K CB 0.188 32.548 32.500 -0.234 0.000 0.718 151 K HN 0.454 nan 8.250 nan 0.000 0.442 152 Y N -1.633 118.745 120.300 0.130 0.000 2.598 152 Y HA 0.373 4.924 4.550 0.002 0.000 0.340 152 Y C -0.743 175.240 175.900 0.138 0.000 1.038 152 Y CA -1.256 56.901 58.100 0.095 0.000 1.100 152 Y CB 1.980 40.457 38.460 0.027 0.000 1.281 152 Y HN -0.074 nan 8.280 nan 0.000 0.488 153 C N 4.002 123.398 119.300 0.159 0.000 2.571 153 C HA 0.680 5.141 4.460 0.002 0.000 0.343 153 C C -1.247 173.678 174.990 -0.109 0.000 1.082 153 C CA -0.641 58.387 59.018 0.015 0.000 1.339 153 C CB -1.430 26.201 27.740 -0.182 0.000 1.893 153 C HN 0.702 nan 8.230 nan 0.000 0.445 154 I N 7.063 127.590 120.570 -0.072 0.000 2.382 154 I HA 0.499 4.670 4.170 0.002 0.000 0.286 154 I C -0.410 175.620 176.117 -0.145 0.000 1.002 154 I CA -0.316 60.914 61.300 -0.118 0.000 1.135 154 I CB 1.334 39.299 38.000 -0.057 0.000 1.288 154 I HN 0.516 nan 8.210 nan 0.000 0.448 155 I N 6.163 126.610 120.570 -0.205 0.000 2.436 155 I HA 0.309 4.480 4.170 0.002 0.000 0.289 155 I C -0.179 175.844 176.117 -0.157 0.000 1.010 155 I CA -0.771 60.419 61.300 -0.184 0.000 1.098 155 I CB 2.006 39.853 38.000 -0.254 0.000 1.266 155 I HN 0.476 nan 8.210 nan 0.000 0.434 156 K N 7.563 127.899 120.400 -0.107 0.000 2.267 156 K HA 0.497 4.818 4.320 0.002 0.000 0.282 156 K C -0.993 175.567 176.600 -0.066 0.000 1.078 156 K CA -0.422 55.811 56.287 -0.091 0.000 0.903 156 K CB 0.580 33.034 32.500 -0.075 0.000 1.111 156 K HN 0.565 nan 8.250 nan 0.000 0.475 157 L N 7.036 128.227 121.223 -0.054 0.000 2.371 157 L HA 0.266 4.607 4.340 0.002 0.000 0.272 157 L C -1.345 175.536 176.870 0.019 0.000 1.124 157 L CA -1.865 52.973 54.840 -0.003 0.000 0.816 157 L CB 1.021 43.101 42.059 0.035 0.000 1.129 157 L HN 0.638 nan 8.230 nan 0.000 0.448 158 P HA -0.016 nan 4.420 nan 0.000 0.224 158 P C 0.515 177.883 177.300 0.114 0.000 1.157 158 P CA 0.743 63.883 63.100 0.066 0.000 0.799 158 P CB 0.562 32.315 31.700 0.087 0.000 0.809 159 T N -1.121 113.534 114.554 0.169 0.000 2.864 159 T HA 0.520 4.871 4.350 0.002 0.000 0.299 159 T C -0.363 174.521 174.700 0.305 0.000 1.166 159 T CA -0.626 61.624 62.100 0.251 0.000 1.007 159 T CB 0.912 69.982 68.868 0.336 0.000 1.219 159 T HN -0.221 nan 8.240 nan 0.000 0.506 160 L N 2.051 123.524 121.223 0.417 0.000 2.965 160 L HA 0.498 4.839 4.340 0.002 0.000 0.254 160 L C -0.550 176.729 176.870 0.682 0.000 1.220 160 L CA -0.300 54.872 54.840 0.553 0.000 1.023 160 L CB 0.240 42.554 42.059 0.426 0.000 1.355 160 L HN 0.458 nan 8.230 nan 0.000 0.545 161 F N 0.990 121.175 119.950 0.391 0.000 2.421 161 F HA 0.721 5.249 4.527 0.002 0.000 0.337 161 F C 0.879 176.783 175.800 0.174 0.000 1.105 161 F CA 0.101 58.267 58.000 0.276 0.000 1.049 161 F CB 1.114 40.263 39.000 0.249 0.000 1.139 161 F HN 0.091 nan 8.300 nan 0.000 0.479 162 G N 5.289 113.628 108.800 -0.768 0.000 2.698 162 G HA2 -0.262 3.700 3.960 0.002 0.000 0.225 162 G HA3 -0.262 3.700 3.960 0.002 0.000 0.225 162 G C 0.210 174.879 174.900 -0.385 0.000 1.345 162 G CA -0.023 44.646 45.100 -0.718 0.000 0.871 162 G HN 1.014 nan 8.290 nan 0.000 0.540 163 R N -0.090 120.127 120.500 -0.472 0.000 2.140 163 R HA 0.171 4.512 4.340 0.002 0.000 0.213 163 R C 2.756 178.815 176.300 -0.401 0.000 1.059 163 R CA 1.771 57.508 56.100 -0.606 0.000 1.000 163 R CB -0.796 28.929 30.300 -0.958 0.000 0.910 163 R HN 1.015 nan 8.270 nan 0.000 0.455 164 G N 0.881 109.511 108.800 -0.284 0.000 2.469 164 G HA2 -0.259 3.702 3.960 0.002 0.000 0.219 164 G HA3 -0.259 3.702 3.960 0.002 0.000 0.219 164 G C 1.357 176.225 174.900 -0.054 0.000 1.150 164 G CA 1.409 46.395 45.100 -0.190 0.000 0.763 164 G HN 0.242 nan 8.290 nan 0.000 0.561 165 V N 0.802 120.701 119.914 -0.024 0.000 2.261 165 V HA -0.153 3.968 4.120 0.002 0.000 0.246 165 V C 2.746 178.801 176.094 -0.066 0.000 1.047 165 V CA 1.619 63.936 62.300 0.028 0.000 1.015 165 V CB -0.804 31.087 31.823 0.114 0.000 0.642 165 V HN 0.383 nan 8.190 nan 0.000 0.446 166 I N 0.647 121.064 120.570 -0.256 0.000 2.286 166 I HA -0.215 3.956 4.170 0.002 0.000 0.248 166 I C 2.352 178.556 176.117 0.144 0.000 1.115 166 I CA 1.809 62.971 61.300 -0.230 0.000 1.392 166 I CB -0.590 37.326 38.000 -0.141 0.000 1.065 166 I HN 0.313 nan 8.210 nan 0.000 0.418 167 D N 0.446 120.913 120.400 0.112 0.000 2.117 167 D HA -0.126 4.515 4.640 0.002 0.000 0.198 167 D C 2.242 178.674 176.300 0.219 0.000 0.982 167 D CA 1.425 55.507 54.000 0.137 0.000 0.828 167 D CB -0.276 40.561 40.800 0.062 0.000 0.967 167 D HN 0.202 nan 8.370 nan 0.000 0.464 168 T N 0.408 115.129 114.554 0.278 0.000 2.777 168 T HA -0.138 4.213 4.350 0.002 0.000 0.266 168 T C 1.851 176.810 174.700 0.433 0.000 1.040 168 T CA 0.910 63.267 62.100 0.430 0.000 1.141 168 T CB -0.146 68.900 68.868 0.297 0.000 0.868 168 T HN 0.003 nan 8.240 nan 0.000 0.444 169 M N 0.775 120.583 119.600 0.346 0.000 2.229 169 M HA 0.067 4.548 4.480 0.002 0.000 0.264 169 M C 2.176 178.711 176.300 0.392 0.000 1.063 169 M CA 1.107 56.659 55.300 0.420 0.000 1.114 169 M CB -0.273 32.615 32.600 0.480 0.000 1.387 169 M HN -0.069 nan 8.290 nan 0.000 0.420 170 R N -0.101 120.470 120.500 0.118 0.000 2.081 170 R HA -0.076 4.265 4.340 0.002 0.000 0.235 170 R C 2.015 178.247 176.300 -0.114 0.000 1.131 170 R CA 1.517 57.375 56.100 -0.404 0.000 0.960 170 R CB -0.633 29.279 30.300 -0.645 0.000 0.856 170 R HN 0.430 nan 8.270 nan 0.000 0.436 171 I N -0.650 119.951 120.570 0.050 0.000 2.252 171 I HA -0.289 3.882 4.170 0.002 0.000 0.245 171 I C 1.900 178.012 176.117 -0.009 0.000 1.102 171 I CA 1.269 62.564 61.300 -0.008 0.000 1.385 171 I CB -0.463 37.552 38.000 0.026 0.000 1.064 171 I HN 0.129 nan 8.210 nan 0.000 0.414 172 Y N 0.280 120.674 120.300 0.157 0.000 2.333 172 Y HA -0.255 4.296 4.550 0.002 0.000 0.290 172 Y C 2.685 178.755 175.900 0.283 0.000 1.144 172 Y CA 1.214 59.448 58.100 0.224 0.000 1.228 172 Y CB -0.424 38.145 38.460 0.181 0.000 0.985 172 Y HN 0.249 nan 8.280 nan 0.000 0.542 173 C N -1.490 118.042 119.300 0.387 0.000 2.522 173 C HA -0.027 4.434 4.460 0.002 0.000 0.271 173 C C 2.701 177.937 174.990 0.409 0.000 1.425 173 C CA 0.940 60.215 59.018 0.428 0.000 1.751 173 C CB -1.176 26.859 27.740 0.492 0.000 1.775 173 C HN 0.430 nan 8.230 nan 0.000 0.557 174 S N 0.046 115.880 115.700 0.224 0.000 2.497 174 S HA 0.245 4.716 4.470 0.002 0.000 0.221 174 S C 1.483 176.162 174.600 0.131 0.000 1.037 174 S CA 0.309 58.593 58.200 0.141 0.000 0.920 174 S CB 0.063 63.253 63.200 -0.017 0.000 0.800 174 S HN 0.578 nan 8.310 nan 0.000 0.505 175 L N 0.178 121.393 121.223 -0.012 0.000 2.558 175 L HA 0.330 4.671 4.340 0.002 0.000 0.225 175 L C -0.722 175.778 176.870 -0.618 0.000 1.128 175 L CA 0.485 55.128 54.840 -0.328 0.000 0.868 175 L CB -0.061 41.688 42.059 -0.516 0.000 1.006 175 L HN 0.189 nan 8.230 nan 0.000 0.454 176 F N -1.099 118.891 119.950 0.067 0.000 2.588 176 F HA 0.270 4.799 4.527 0.002 0.000 0.314 176 F C 0.861 176.589 175.800 -0.121 0.000 1.134 176 F CA -0.818 57.161 58.000 -0.035 0.000 0.961 176 F CB 1.623 40.640 39.000 0.027 0.000 1.239 176 F HN -0.318 nan 8.300 nan 0.000 0.448 177 K N 0.609 120.836 120.400 -0.290 0.000 2.305 177 K HA 0.091 4.412 4.320 0.002 0.000 0.199 177 K C 0.073 176.580 176.600 -0.156 0.000 1.047 177 K CA 0.664 56.542 56.287 -0.681 0.000 0.976 177 K CB 0.167 32.171 32.500 -0.827 0.000 0.765 177 K HN 0.371 nan 8.250 nan 0.000 0.474 178 N N 1.040 119.744 118.700 0.007 0.000 2.573 178 N HA 0.194 4.936 4.740 0.002 0.000 0.262 178 N C -1.723 173.848 175.510 0.102 0.000 1.029 178 N CA -0.108 52.980 53.050 0.063 0.000 0.882 178 N CB 2.068 40.585 38.487 0.049 0.000 1.204 178 N HN -0.221 nan 8.380 nan 0.000 0.519 179 V N 3.562 123.546 119.914 0.116 0.000 2.588 179 V HA 0.590 4.712 4.120 0.002 0.000 0.304 179 V C -0.076 176.039 176.094 0.036 0.000 1.042 179 V CA -0.797 61.553 62.300 0.082 0.000 0.877 179 V CB 2.073 33.996 31.823 0.167 0.000 0.996 179 V HN 0.601 nan 8.190 nan 0.000 0.425 180 R N 4.525 125.007 120.500 -0.031 0.000 2.799 180 R HA 0.788 5.129 4.340 0.002 0.000 0.270 180 R C -2.172 174.000 176.300 -0.212 0.000 1.010 180 R CA -0.856 55.179 56.100 -0.107 0.000 0.916 180 R CB 2.166 32.461 30.300 -0.008 0.000 1.228 180 R HN 0.548 nan 8.270 nan 0.000 0.469 181 L N 1.714 122.696 121.223 -0.402 0.000 2.346 181 L HA 0.628 4.969 4.340 0.002 0.000 0.274 181 L C -0.555 176.031 176.870 -0.474 0.000 1.007 181 L CA -1.000 53.465 54.840 -0.625 0.000 0.818 181 L CB 1.857 43.152 42.059 -1.272 0.000 1.284 181 L HN 0.408 nan 8.230 nan 0.000 0.424 182 L N 2.552 123.633 121.223 -0.236 0.000 2.401 182 L HA 0.556 4.897 4.340 0.002 0.000 0.266 182 L C -0.735 176.243 176.870 0.179 0.000 0.991 182 L CA -0.689 54.193 54.840 0.069 0.000 0.818 182 L CB 2.511 44.582 42.059 0.020 0.000 1.321 182 L HN 0.472 nan 8.230 nan 0.000 0.413 183 K N 1.700 122.251 120.400 0.251 0.000 2.483 183 K HA 0.498 4.819 4.320 0.002 0.000 0.256 183 K C -1.005 175.669 176.600 0.123 0.000 0.961 183 K CA -0.457 55.838 56.287 0.014 0.000 0.873 183 K CB 1.189 33.496 32.500 -0.322 0.000 1.107 183 K HN 0.618 nan 8.250 nan 0.000 0.432 184 C N 2.524 121.863 119.300 0.066 0.000 2.595 184 C HA 0.055 4.516 4.460 0.002 0.000 0.384 184 C C 2.219 177.405 174.990 0.327 0.000 1.289 184 C CA -0.948 58.154 59.018 0.140 0.000 2.372 184 C CB 0.785 28.547 27.740 0.036 0.000 2.593 184 C HN 0.729 nan 8.230 nan 0.000 0.639 185 V N 2.172 122.237 119.914 0.253 0.000 2.568 185 V HA -0.144 3.977 4.120 0.002 0.000 0.253 185 V C 1.998 178.226 176.094 0.223 0.000 1.072 185 V CA 2.511 64.950 62.300 0.231 0.000 1.084 185 V CB -0.761 31.104 31.823 0.068 0.000 0.676 185 V HN 1.039 nan 8.190 nan 0.000 0.469 186 S N -0.719 115.062 115.700 0.135 0.000 2.577 186 S HA 0.087 4.558 4.470 0.002 0.000 0.219 186 S C 0.511 175.142 174.600 0.051 0.000 0.962 186 S CA -0.259 57.985 58.200 0.073 0.000 0.921 186 S CB -0.333 62.878 63.200 0.018 0.000 0.789 186 S HN 0.795 nan 8.310 nan 0.000 0.497 187 D N 1.040 121.474 120.400 0.056 0.000 2.494 187 D HA 0.285 4.926 4.640 0.002 0.000 0.259 187 D C -0.721 175.564 176.300 -0.024 0.000 1.109 187 D CA -0.667 53.312 54.000 -0.035 0.000 1.040 187 D CB 1.750 42.477 40.800 -0.121 0.000 1.175 187 D HN 0.008 nan 8.370 nan 0.000 0.584 188 S N -0.315 115.333 115.700 -0.086 0.000 2.523 188 S HA 0.212 4.683 4.470 0.002 0.000 0.275 188 S C -0.586 173.929 174.600 -0.141 0.000 1.281 188 S CA -0.713 57.478 58.200 -0.015 0.000 1.050 188 S CB -0.073 63.127 63.200 0.000 0.000 0.937 188 S HN 0.454 nan 8.310 nan 0.000 0.492 189 W N 5.101 126.386 121.300 -0.025 0.000 3.213 189 W HA 0.357 5.018 4.660 0.002 0.000 0.430 189 W C 0.237 176.722 176.519 -0.056 0.000 0.975 189 W CA -0.343 56.971 57.345 -0.052 0.000 2.015 189 W CB -0.022 29.404 29.460 -0.056 0.000 1.047 189 W HN 0.527 nan 8.180 nan 0.000 0.797 190 L N -0.017 121.278 121.223 0.120 0.000 2.638 190 L HA 0.242 4.583 4.340 0.002 0.000 0.232 190 L C 0.699 177.689 176.870 0.200 0.000 1.099 190 L CA 0.510 55.439 54.840 0.147 0.000 0.883 190 L CB -0.462 41.708 42.059 0.185 0.000 1.136 190 L HN -0.278 nan 8.230 nan 0.000 0.492 191 K N 0.187 120.629 120.400 0.070 0.000 2.395 191 K HA 0.335 4.657 4.320 0.002 0.000 0.247 191 K C -0.548 176.013 176.600 -0.065 0.000 0.973 191 K CA -0.601 55.722 56.287 0.060 0.000 0.828 191 K CB 1.842 34.372 32.500 0.050 0.000 1.272 191 K HN -0.126 nan 8.250 nan 0.000 0.439 192 D N 0.242 120.627 120.400 -0.026 0.000 2.722 192 D HA -0.015 4.626 4.640 0.002 0.000 0.239 192 D C -0.017 176.224 176.300 -0.098 0.000 1.249 192 D CA -0.317 53.600 54.000 -0.139 0.000 0.830 192 D CB -0.049 40.717 40.800 -0.057 0.000 1.025 192 D HN 0.393 nan 8.370 nan 0.000 0.486 193 S N -0.698 114.930 115.700 -0.120 0.000 2.645 193 S HA 0.753 5.224 4.470 0.002 0.000 0.266 193 S C 0.064 174.585 174.600 -0.131 0.000 1.258 193 S CA -0.421 57.727 58.200 -0.087 0.000 0.990 193 S CB 1.903 65.051 63.200 -0.086 0.000 0.967 193 S HN 0.543 nan 8.310 nan 0.000 0.556 194 A N 0.635 123.413 122.820 -0.070 0.000 2.599 194 A HA 0.713 5.034 4.320 0.002 0.000 0.290 194 A C -1.238 176.298 177.584 -0.080 0.000 1.101 194 A CA -0.925 51.084 52.037 -0.046 0.000 0.674 194 A CB 0.848 19.897 19.000 0.082 0.000 1.277 194 A HN 0.831 nan 8.150 nan 0.000 0.419 195 I N 1.509 122.018 120.570 -0.101 0.000 2.404 195 I HA 0.374 4.545 4.170 0.002 0.000 0.293 195 I C -0.082 175.926 176.117 -0.182 0.000 0.992 195 I CA -0.271 60.946 61.300 -0.139 0.000 1.149 195 I CB 1.775 39.690 38.000 -0.142 0.000 1.315 195 I HN 0.709 nan 8.210 nan 0.000 0.446 196 M N 6.863 126.341 119.600 -0.203 0.000 2.209 196 M HA 0.473 4.954 4.480 0.002 0.000 0.355 196 M C -1.523 174.644 176.300 -0.222 0.000 1.171 196 M CA -0.497 54.659 55.300 -0.240 0.000 1.069 196 M CB 1.442 33.851 32.600 -0.318 0.000 1.622 196 M HN 0.295 nan 8.290 nan 0.000 0.459 197 V N 4.589 124.395 119.914 -0.179 0.000 2.409 197 V HA 0.631 4.753 4.120 0.002 0.000 0.290 197 V C -0.383 175.655 176.094 -0.093 0.000 1.017 197 V CA -0.731 61.495 62.300 -0.123 0.000 0.841 197 V CB 1.244 33.012 31.823 -0.091 0.000 1.003 197 V HN 0.942 nan 8.190 nan 0.000 0.426 198 A N 4.224 126.936 122.820 -0.180 0.000 2.330 198 A HA 0.987 5.308 4.320 0.002 0.000 0.327 198 A C 0.025 177.493 177.584 -0.193 0.000 1.155 198 A CA -0.290 51.551 52.037 -0.326 0.000 0.803 198 A CB 1.542 19.981 19.000 -0.935 0.000 1.208 198 A HN 1.044 nan 8.150 nan 0.000 0.477 199 S N 0.858 116.556 115.700 -0.002 0.000 2.651 199 S HA 0.694 5.165 4.470 0.002 0.000 0.279 199 S C -0.930 173.793 174.600 0.204 0.000 1.148 199 S CA -0.348 57.886 58.200 0.057 0.000 0.837 199 S CB 1.470 64.561 63.200 -0.182 0.000 1.138 199 S HN 1.196 nan 8.310 nan 0.000 0.478 200 D N 0.397 120.870 120.400 0.120 0.000 4.044 200 D HA -0.123 4.518 4.640 0.002 0.000 0.242 200 D C -0.159 176.132 176.300 -0.015 0.000 1.076 200 D CA 0.390 54.407 54.000 0.028 0.000 1.171 200 D CB -1.165 39.595 40.800 -0.066 0.000 0.866 200 D HN 0.691 nan 8.370 nan 0.000 0.413 201 V N 1.637 121.522 119.914 -0.049 0.000 3.096 201 V HA 0.138 4.259 4.120 0.002 0.000 0.306 201 V C 1.416 177.322 176.094 -0.314 0.000 1.088 201 V CA -0.471 61.594 62.300 -0.393 0.000 1.129 201 V CB 1.636 33.298 31.823 -0.268 0.000 1.014 201 V HN 0.774 nan 8.190 nan 0.000 0.486 202 C N 3.858 122.926 119.300 -0.388 0.000 2.250 202 C HA 0.372 4.833 4.460 0.002 0.000 0.319 202 C C 1.613 176.505 174.990 -0.164 0.000 1.124 202 C CA -0.830 58.076 59.018 -0.188 0.000 1.527 202 C CB -1.014 26.691 27.740 -0.058 0.000 2.001 202 C HN 1.001 nan 8.230 nan 0.000 0.435 203 K N 2.390 122.729 120.400 -0.100 0.000 2.113 203 K HA -0.176 4.145 4.320 0.002 0.000 0.208 203 K C 1.898 178.469 176.600 -0.048 0.000 1.047 203 K CA 1.725 57.975 56.287 -0.062 0.000 0.928 203 K CB 0.157 32.641 32.500 -0.026 0.000 0.716 203 K HN 0.718 nan 8.250 nan 0.000 0.446 204 K N 0.842 121.223 120.400 -0.032 0.000 1.969 204 K HA -0.161 4.160 4.320 0.002 0.000 0.216 204 K C 1.631 178.218 176.600 -0.022 0.000 1.048 204 K CA 1.944 58.221 56.287 -0.016 0.000 0.948 204 K CB -0.328 32.173 32.500 0.001 0.000 0.726 204 K HN 0.266 nan 8.250 nan 0.000 0.442 205 N N 1.060 119.743 118.700 -0.028 0.000 2.412 205 N HA -0.074 4.667 4.740 0.002 0.000 0.184 205 N C 1.465 176.944 175.510 -0.051 0.000 1.101 205 N CA 0.270 53.304 53.050 -0.027 0.000 0.881 205 N CB -0.164 38.309 38.487 -0.024 0.000 0.969 205 N HN 0.046 nan 8.380 nan 0.000 0.459 206 L N 0.749 121.905 121.223 -0.111 0.000 2.083 206 L HA -0.037 4.304 4.340 0.002 0.000 0.209 206 L C 1.141 177.998 176.870 -0.022 0.000 1.083 206 L CA 1.867 56.626 54.840 -0.136 0.000 0.752 206 L CB -0.713 41.216 42.059 -0.217 0.000 0.899 206 L HN 0.002 nan 8.230 nan 0.000 0.433 207 D N -0.755 119.633 120.400 -0.020 0.000 2.183 207 D HA -0.093 4.548 4.640 0.002 0.000 0.203 207 D C 2.316 178.623 176.300 0.011 0.000 0.969 207 D CA 1.138 55.135 54.000 -0.004 0.000 0.842 207 D CB 0.059 40.854 40.800 -0.009 0.000 0.957 207 D HN 0.371 nan 8.370 nan 0.000 0.484 208 L N -0.208 121.028 121.223 0.021 0.000 2.046 208 L HA -0.146 4.195 4.340 0.002 0.000 0.208 208 L C 2.394 179.295 176.870 0.052 0.000 1.077 208 L CA 0.838 55.696 54.840 0.030 0.000 0.747 208 L CB -0.444 41.629 42.059 0.023 0.000 0.896 208 L HN -0.006 nan 8.230 nan 0.000 0.432 209 F N 0.180 120.070 119.950 -0.100 0.000 2.113 209 F HA -0.241 4.286 4.527 0.002 0.000 0.297 209 F C 2.591 178.326 175.800 -0.109 0.000 1.103 209 F CA 1.517 59.434 58.000 -0.138 0.000 1.248 209 F CB -0.051 38.811 39.000 -0.230 0.000 0.999 209 F HN -0.068 nan 8.300 nan 0.000 0.475 210 M N -0.406 119.206 119.600 0.020 0.000 2.132 210 M HA -0.180 4.301 4.480 0.002 0.000 0.263 210 M C 2.598 178.811 176.300 -0.146 0.000 1.065 210 M CA 1.633 56.853 55.300 -0.133 0.000 1.122 210 M CB -1.544 30.998 32.600 -0.097 0.000 1.365 210 M HN 0.326 nan 8.290 nan 0.000 0.411 211 S N -0.437 115.219 115.700 -0.073 0.000 2.370 211 S HA -0.214 4.257 4.470 0.002 0.000 0.226 211 S C 2.049 176.606 174.600 -0.071 0.000 1.033 211 S CA 1.410 59.577 58.200 -0.055 0.000 1.011 211 S CB -0.435 62.751 63.200 -0.024 0.000 0.852 211 S HN 0.504 nan 8.310 nan 0.000 0.457 212 H N 0.640 119.604 119.070 -0.178 0.000 2.299 212 H HA -0.018 4.539 4.556 0.002 0.000 0.302 212 H C 2.219 177.417 175.328 -0.218 0.000 1.078 212 H CA 1.993 57.925 56.048 -0.194 0.000 1.323 212 H CB -0.609 29.012 29.762 -0.235 0.000 1.381 212 H HN 0.316 nan 8.280 nan 0.000 0.498 213 V N 1.632 121.451 119.914 -0.158 0.000 2.282 213 V HA -0.274 3.847 4.120 0.002 0.000 0.249 213 V C 2.518 178.605 176.094 -0.010 0.000 1.057 213 V CA 2.249 64.489 62.300 -0.101 0.000 1.032 213 V CB -0.439 31.277 31.823 -0.179 0.000 0.645 213 V HN 0.377 nan 8.190 nan 0.000 0.447 214 K N -0.129 120.247 120.400 -0.039 0.000 2.283 214 K HA -0.114 4.208 4.320 0.002 0.000 0.202 214 K C 2.434 179.013 176.600 -0.035 0.000 1.048 214 K CA 1.326 57.623 56.287 0.017 0.000 0.948 214 K CB -0.237 32.262 32.500 -0.001 0.000 0.742 214 K HN 0.467 nan 8.250 nan 0.000 0.458 215 S N 0.507 116.139 115.700 -0.113 0.000 2.357 215 S HA -0.085 4.386 4.470 0.002 0.000 0.221 215 S C 1.957 176.468 174.600 -0.149 0.000 1.031 215 S CA 0.962 59.074 58.200 -0.147 0.000 0.982 215 S CB -0.021 63.040 63.200 -0.232 0.000 0.853 215 S HN 0.062 nan 8.310 nan 0.000 0.458 216 V N 1.364 121.166 119.914 -0.187 0.000 2.488 216 V HA -0.044 4.077 4.120 0.002 0.000 0.246 216 V C 2.646 178.686 176.094 -0.090 0.000 1.046 216 V CA 1.986 64.196 62.300 -0.149 0.000 1.053 216 V CB -1.277 30.450 31.823 -0.158 0.000 0.679 216 V HN 0.516 nan 8.190 nan 0.000 0.458 217 T N -0.618 113.908 114.554 -0.047 0.000 2.867 217 T HA -0.109 4.242 4.350 0.002 0.000 0.268 217 T C 0.897 175.577 174.700 -0.035 0.000 1.057 217 T CA 0.861 62.947 62.100 -0.024 0.000 1.136 217 T CB -0.263 68.657 68.868 0.085 0.000 0.874 217 T HN 0.570 nan 8.240 nan 0.000 0.466 218 K N 0.892 121.276 120.400 -0.027 0.000 3.125 218 K HA -0.117 4.204 4.320 0.002 0.000 0.268 218 K C -0.352 176.247 176.600 -0.002 0.000 1.078 218 K CA 0.300 56.572 56.287 -0.025 0.000 0.775 218 K CB -1.803 30.674 32.500 -0.038 0.000 1.253 218 K HN 0.371 nan 8.250 nan 0.000 0.486 219 S N -1.223 114.498 115.700 0.036 0.000 2.548 219 S HA 0.330 4.801 4.470 0.002 0.000 0.278 219 S C 0.541 175.231 174.600 0.151 0.000 1.150 219 S CA -0.063 58.177 58.200 0.067 0.000 0.907 219 S CB 2.036 65.256 63.200 0.033 0.000 1.108 219 S HN 0.211 nan 8.310 nan 0.000 0.459 220 S N 2.442 118.226 115.700 0.140 0.000 2.387 220 S HA 0.096 4.567 4.470 0.002 0.000 0.226 220 S C 0.900 175.702 174.600 0.337 0.000 1.026 220 S CA 1.439 59.746 58.200 0.179 0.000 0.972 220 S CB -0.386 62.884 63.200 0.116 0.000 0.814 220 S HN 1.059 nan 8.310 nan 0.000 0.477 221 S N -0.427 115.454 115.700 0.301 0.000 2.739 221 S HA 0.460 4.931 4.470 0.002 0.000 0.306 221 S C -0.495 174.186 174.600 0.135 0.000 1.115 221 S CA -0.911 57.505 58.200 0.361 0.000 0.985 221 S CB 0.470 63.803 63.200 0.222 0.000 1.133 221 S HN 0.543 nan 8.310 nan 0.000 0.541 222 W N 1.660 122.762 121.300 -0.328 0.000 2.181 222 W HA 0.276 4.936 4.660 0.001 0.000 0.335 222 W C -0.811 175.576 176.519 -0.221 0.000 1.310 222 W CA -0.006 56.987 57.345 -0.586 0.000 1.226 222 W CB 0.476 29.592 29.460 -0.574 0.000 1.155 222 W HN 0.641 nan 8.180 nan 0.000 0.565 223 K N 4.614 124.387 120.400 -1.045 0.000 2.274 223 K HA 0.056 4.377 4.320 0.002 0.000 0.262 223 K C 0.636 176.808 176.600 -0.712 0.000 0.961 223 K CA -0.732 55.163 56.287 -0.653 0.000 0.833 223 K CB 1.745 33.967 32.500 -0.464 0.000 1.102 223 K HN 0.369 nan 8.250 nan 0.000 0.436 224 D N 1.241 121.510 120.400 -0.218 0.000 2.178 224 D HA -0.127 4.514 4.640 0.002 0.000 0.201 224 D C 1.483 177.770 176.300 -0.022 0.000 0.980 224 D CA 1.280 55.286 54.000 0.010 0.000 0.842 224 D CB 0.241 41.066 40.800 0.042 0.000 0.948 224 D HN 0.228 nan 8.370 nan 0.000 0.472 225 V N 1.259 121.110 119.914 -0.104 0.000 3.241 225 V HA -0.095 4.026 4.120 0.002 0.000 0.269 225 V C 1.246 177.300 176.094 -0.066 0.000 1.151 225 V CA 0.880 63.143 62.300 -0.063 0.000 1.158 225 V CB -0.511 31.270 31.823 -0.070 0.000 0.764 225 V HN 0.089 nan 8.190 nan 0.000 0.508 226 N N -0.247 118.357 118.700 -0.160 0.000 2.268 226 N HA 0.075 4.816 4.740 0.002 0.000 0.204 226 N C 0.659 176.270 175.510 0.169 0.000 1.124 226 N CA 0.123 53.098 53.050 -0.125 0.000 0.838 226 N CB 0.444 38.683 38.487 -0.413 0.000 0.994 226 N HN 0.279 nan 8.380 nan 0.000 0.489 227 S N 0.623 116.489 115.700 0.276 0.000 4.120 227 S HA 0.187 4.658 4.470 0.002 0.000 0.215 227 S C 0.140 174.913 174.600 0.288 0.000 1.347 227 S CA -0.136 58.308 58.200 0.406 0.000 0.889 227 S CB 0.055 63.466 63.200 0.352 0.000 1.585 227 S HN 0.007 nan 8.310 nan 0.000 0.447 228 V N 1.525 121.631 119.914 0.320 0.000 3.182 228 V HA 0.395 4.516 4.120 0.002 0.000 0.308 228 V C -0.833 175.472 176.094 0.351 0.000 1.240 228 V CA -1.046 61.404 62.300 0.250 0.000 1.063 228 V CB 2.329 34.246 31.823 0.156 0.000 1.076 228 V HN 0.517 nan 8.190 nan 0.000 0.446 229 Q N 1.309 121.276 119.800 0.279 0.000 2.454 229 Q HA 0.524 4.865 4.340 0.002 0.000 0.247 229 Q C -1.154 175.085 176.000 0.399 0.000 1.028 229 Q CA 0.406 56.402 55.803 0.322 0.000 0.910 229 Q CB 1.051 29.884 28.738 0.157 0.000 1.276 229 Q HN 0.572 nan 8.270 nan 0.000 0.489 230 F N -2.407 117.618 119.950 0.126 0.000 2.807 230 F HA 0.626 5.155 4.527 0.002 0.000 0.316 230 F C -1.261 174.603 175.800 0.107 0.000 1.162 230 F CA -1.061 56.987 58.000 0.081 0.000 0.910 230 F CB 0.833 39.877 39.000 0.073 0.000 1.314 230 F HN 0.492 nan 8.300 nan 0.000 0.454 231 S N 1.340 117.058 115.700 0.030 0.000 2.667 231 S HA 0.758 5.229 4.470 0.002 0.000 0.292 231 S C -0.771 173.969 174.600 0.232 0.000 1.126 231 S CA -0.459 57.713 58.200 -0.047 0.000 0.881 231 S CB 2.315 65.484 63.200 -0.051 0.000 1.132 231 S HN 1.114 nan 8.310 nan 0.000 0.492 232 I N -0.658 120.029 120.570 0.195 0.000 5.080 232 I HA 0.365 4.536 4.170 0.002 0.000 0.356 232 I C -1.540 174.644 176.117 0.110 0.000 1.231 232 I CA 0.083 61.533 61.300 0.249 0.000 1.458 232 I CB 0.109 38.419 38.000 0.517 0.000 1.672 232 I HN 0.666 nan 8.210 nan 0.000 0.568 233 L N 2.573 123.838 121.223 0.069 0.000 2.381 233 L HA 0.426 4.767 4.340 0.002 0.000 0.274 233 L C 0.952 177.826 176.870 0.006 0.000 0.988 233 L CA -0.687 54.166 54.840 0.023 0.000 0.824 233 L CB 1.453 43.526 42.059 0.024 0.000 1.263 233 L HN -0.021 nan 8.230 nan 0.000 0.410 234 N N 1.658 120.357 118.700 -0.001 0.000 2.048 234 N HA -0.086 4.655 4.740 0.002 0.000 0.193 234 N C 0.322 175.833 175.510 0.001 0.000 1.061 234 N CA 0.888 53.936 53.050 -0.003 0.000 0.849 234 N CB -0.644 37.842 38.487 -0.002 0.000 1.044 234 N HN 0.525 nan 8.380 nan 0.000 0.429 235 N N 2.525 121.225 118.700 0.001 0.000 2.395 235 N HA 0.103 4.844 4.740 0.002 0.000 0.246 235 N C -2.184 173.347 175.510 0.034 0.000 1.246 235 N CA -0.327 52.729 53.050 0.010 0.000 0.879 235 N CB 0.123 38.607 38.487 -0.004 0.000 1.098 235 N HN 0.343 nan 8.380 nan 0.000 0.444 236 P HA 0.138 nan 4.420 nan 0.000 0.284 236 P C -0.023 177.315 177.300 0.063 0.000 1.253 236 P CA -0.356 62.834 63.100 0.150 0.000 0.800 236 P CB 0.913 32.719 31.700 0.177 0.000 0.961 237 V N 3.091 123.054 119.914 0.081 0.000 3.139 237 V HA -0.020 4.102 4.120 0.002 0.000 0.307 237 V C 0.902 176.937 176.094 -0.098 0.000 1.095 237 V CA 0.338 62.607 62.300 -0.051 0.000 1.160 237 V CB -0.094 31.711 31.823 -0.030 0.000 1.003 237 V HN 0.597 nan 8.190 nan 0.000 0.489 238 D N 2.306 122.659 120.400 -0.079 0.000 2.382 238 D HA 0.098 4.739 4.640 0.002 0.000 0.240 238 D C 1.258 177.555 176.300 -0.005 0.000 1.146 238 D CA 0.130 54.110 54.000 -0.034 0.000 0.897 238 D CB 1.145 41.942 40.800 -0.004 0.000 1.197 238 D HN 0.656 nan 8.370 nan 0.000 0.432 239 T N 1.372 115.917 114.554 -0.015 0.000 2.708 239 T HA -0.216 4.135 4.350 0.002 0.000 0.266 239 T C 1.651 176.371 174.700 0.032 0.000 1.037 239 T CA 1.754 63.842 62.100 -0.020 0.000 1.146 239 T CB -0.133 68.726 68.868 -0.016 0.000 0.865 239 T HN 0.551 nan 8.240 nan 0.000 0.435 240 E N 1.490 121.734 120.200 0.073 0.000 2.118 240 E HA -0.153 4.198 4.350 0.002 0.000 0.195 240 E C 1.825 178.512 176.600 0.145 0.000 0.992 240 E CA 1.150 57.610 56.400 0.100 0.000 0.804 240 E CB -1.078 28.692 29.700 0.116 0.000 0.741 240 E HN 0.512 nan 8.360 nan 0.000 0.458 241 F N 1.181 121.175 119.950 0.073 0.000 2.102 241 F HA -0.019 4.509 4.527 0.002 0.000 0.298 241 F C 2.032 177.887 175.800 0.091 0.000 1.105 241 F CA 1.467 59.535 58.000 0.113 0.000 1.239 241 F CB -0.182 38.852 39.000 0.056 0.000 0.991 241 F HN -0.029 nan 8.300 nan 0.000 0.474 242 I N 0.497 121.101 120.570 0.056 0.000 2.163 242 I HA -0.396 3.775 4.170 0.002 0.000 0.243 242 I C 2.027 178.134 176.117 -0.017 0.000 1.085 242 I CA 1.532 62.803 61.300 -0.049 0.000 1.347 242 I CB -0.722 37.183 38.000 -0.159 0.000 1.044 242 I HN 0.188 nan 8.210 nan 0.000 0.408 243 N N 1.113 119.809 118.700 -0.007 0.000 2.149 243 N HA -0.189 4.552 4.740 0.002 0.000 0.188 243 N C 1.748 177.260 175.510 0.003 0.000 1.019 243 N CA 1.340 54.399 53.050 0.014 0.000 0.857 243 N CB -0.273 38.225 38.487 0.017 0.000 0.997 243 N HN 0.393 nan 8.380 nan 0.000 0.426 244 K N -0.337 120.032 120.400 -0.051 0.000 2.097 244 K HA -0.036 4.285 4.320 0.002 0.000 0.205 244 K C 1.848 178.393 176.600 -0.093 0.000 1.050 244 K CA 0.615 56.852 56.287 -0.082 0.000 0.938 244 K CB -0.234 32.200 32.500 -0.110 0.000 0.718 244 K HN 0.082 nan 8.250 nan 0.000 0.442 245 F N 1.636 121.395 119.950 -0.319 0.000 2.102 245 F HA -0.175 4.353 4.527 0.002 0.000 0.298 245 F C 1.670 177.483 175.800 0.021 0.000 1.105 245 F CA 1.361 59.249 58.000 -0.187 0.000 1.239 245 F CB -0.086 38.781 39.000 -0.222 0.000 0.991 245 F HN -0.103 nan 8.300 nan 0.000 0.474 246 L N -0.022 121.328 121.223 0.212 0.000 2.131 246 L HA -0.216 4.125 4.340 0.002 0.000 0.210 246 L C 2.130 179.042 176.870 0.070 0.000 1.092 246 L CA 1.450 56.392 54.840 0.169 0.000 0.759 246 L CB -0.736 41.414 42.059 0.152 0.000 0.903 246 L HN 0.194 nan 8.230 nan 0.000 0.435 247 E N -0.834 119.389 120.200 0.038 0.000 2.409 247 E HA -0.198 4.153 4.350 0.002 0.000 0.198 247 E C 1.676 178.291 176.600 0.026 0.000 1.024 247 E CA 0.761 57.175 56.400 0.023 0.000 0.861 247 E CB 0.106 29.815 29.700 0.015 0.000 0.788 247 E HN 0.452 nan 8.360 nan 0.000 0.521 248 F N -0.112 119.733 119.950 -0.174 0.000 2.315 248 F HA 0.042 4.570 4.527 0.002 0.000 0.284 248 F C 2.336 178.018 175.800 -0.197 0.000 1.049 248 F CA 0.655 58.523 58.000 -0.220 0.000 1.323 248 F CB -0.251 38.533 39.000 -0.360 0.000 1.113 248 F HN -0.201 nan 8.300 nan 0.000 0.544 249 S N 1.069 116.693 115.700 -0.127 0.000 2.365 249 S HA -0.232 4.239 4.470 0.002 0.000 0.225 249 S C 1.690 176.314 174.600 0.040 0.000 1.039 249 S CA 1.801 59.968 58.200 -0.055 0.000 1.033 249 S CB -0.558 62.785 63.200 0.239 0.000 0.887 249 S HN 0.433 nan 8.310 nan 0.000 0.447 250 N N 0.915 119.666 118.700 0.086 0.000 2.223 250 N HA -0.029 4.712 4.740 0.002 0.000 0.185 250 N C 1.712 177.241 175.510 0.033 0.000 1.016 250 N CA 0.825 53.945 53.050 0.117 0.000 0.863 250 N CB -0.265 38.273 38.487 0.086 0.000 0.983 250 N HN 0.391 nan 8.380 nan 0.000 0.429 251 R N 0.109 120.560 120.500 -0.081 0.000 2.081 251 R HA -0.012 4.329 4.340 0.002 0.000 0.235 251 R C 2.064 178.307 176.300 -0.094 0.000 1.131 251 R CA 0.921 56.963 56.100 -0.097 0.000 0.960 251 R CB -0.429 29.779 30.300 -0.154 0.000 0.856 251 R HN 0.040 nan 8.270 nan 0.000 0.436 252 V N 0.041 119.794 119.914 -0.268 0.000 2.261 252 V HA -0.271 3.850 4.120 0.002 0.000 0.246 252 V C 1.869 177.853 176.094 -0.183 0.000 1.047 252 V CA 1.775 63.885 62.300 -0.316 0.000 1.015 252 V CB -0.620 30.794 31.823 -0.683 0.000 0.642 252 V HN 0.292 nan 8.190 nan 0.000 0.446 253 Y N 0.396 120.696 120.300 0.001 0.000 2.293 253 Y HA -0.167 4.384 4.550 0.002 0.000 0.291 253 Y C 2.551 178.523 175.900 0.119 0.000 1.137 253 Y CA 1.459 59.608 58.100 0.082 0.000 1.202 253 Y CB -0.227 38.294 38.460 0.102 0.000 0.990 253 Y HN 0.311 nan 8.280 nan 0.000 0.537 254 E N 0.220 120.537 120.200 0.195 0.000 2.023 254 E HA -0.276 4.075 4.350 0.002 0.000 0.196 254 E C 2.462 179.174 176.600 0.186 0.000 1.003 254 E CA 1.191 57.681 56.400 0.151 0.000 0.809 254 E CB -0.314 29.425 29.700 0.066 0.000 0.755 254 E HN 0.463 nan 8.360 nan 0.000 0.449 255 A N 1.081 123.982 122.820 0.136 0.000 1.908 255 A HA -0.195 4.126 4.320 0.002 0.000 0.218 255 A C 2.204 179.902 177.584 0.191 0.000 1.181 255 A CA 1.212 53.335 52.037 0.144 0.000 0.627 255 A CB -0.705 18.416 19.000 0.201 0.000 0.818 255 A HN 0.170 nan 8.150 nan 0.000 0.445 256 L N -2.338 118.973 121.223 0.146 0.000 2.046 256 L HA -0.196 4.145 4.340 0.002 0.000 0.208 256 L C 2.592 179.443 176.870 -0.031 0.000 1.077 256 L CA 1.881 56.692 54.840 -0.048 0.000 0.747 256 L CB -0.697 41.343 42.059 -0.031 0.000 0.896 256 L HN 0.607 nan 8.230 nan 0.000 0.432 257 Y N -0.325 120.044 120.300 0.114 0.000 2.128 257 Y HA -0.381 4.170 4.550 0.002 0.000 0.284 257 Y C 2.696 178.680 175.900 0.141 0.000 1.154 257 Y CA 1.926 60.126 58.100 0.166 0.000 1.149 257 Y CB -0.481 38.079 38.460 0.167 0.000 0.976 257 Y HN 0.085 nan 8.280 nan 0.000 0.505 258 Y N -0.365 120.048 120.300 0.189 0.000 2.097 258 Y HA -0.301 4.250 4.550 0.002 0.000 0.282 258 Y C 2.424 178.331 175.900 0.012 0.000 1.152 258 Y CA 2.260 60.421 58.100 0.101 0.000 1.136 258 Y CB -0.795 37.718 38.460 0.088 0.000 0.975 258 Y HN -0.023 nan 8.280 nan 0.000 0.498 259 V N 0.219 120.217 119.914 0.139 0.000 2.255 259 V HA -0.401 3.720 4.120 0.002 0.000 0.247 259 V C 2.114 178.187 176.094 -0.034 0.000 1.051 259 V CA 2.602 64.918 62.300 0.026 0.000 1.018 259 V CB -0.919 30.902 31.823 -0.003 0.000 0.641 259 V HN 0.555 nan 8.190 nan 0.000 0.445 260 H N -0.591 118.480 119.070 0.003 0.000 2.387 260 H HA -0.129 4.428 4.556 0.002 0.000 0.299 260 H C 2.535 177.783 175.328 -0.133 0.000 1.090 260 H CA 1.374 57.384 56.048 -0.062 0.000 1.332 260 H CB -0.053 29.646 29.762 -0.106 0.000 1.386 260 H HN 0.356 nan 8.280 nan 0.000 0.516 261 S N 0.560 116.186 115.700 -0.124 0.000 2.368 261 S HA -0.134 4.338 4.470 0.002 0.000 0.225 261 S C 2.195 176.710 174.600 -0.143 0.000 1.030 261 S CA 0.899 58.983 58.200 -0.194 0.000 0.999 261 S CB -0.221 62.806 63.200 -0.289 0.000 0.844 261 S HN 0.253 nan 8.310 nan 0.000 0.459 262 L N 0.721 121.838 121.223 -0.176 0.000 1.989 262 L HA -0.142 4.199 4.340 0.002 0.000 0.211 262 L C 2.439 179.285 176.870 -0.040 0.000 1.071 262 L CA 0.892 55.656 54.840 -0.127 0.000 0.749 262 L CB -0.624 41.372 42.059 -0.105 0.000 0.890 262 L HN 0.280 nan 8.230 nan 0.000 0.431 263 L N -0.719 120.517 121.223 0.023 0.000 1.990 263 L HA -0.309 4.032 4.340 0.002 0.000 0.213 263 L C 2.496 179.361 176.870 -0.009 0.000 1.072 263 L CA 1.970 56.848 54.840 0.063 0.000 0.755 263 L CB -0.934 41.197 42.059 0.119 0.000 0.889 263 L HN 0.181 nan 8.230 nan 0.000 0.432 264 Y N -0.348 119.872 120.300 -0.133 0.000 2.128 264 Y HA -0.267 4.284 4.550 0.002 0.000 0.284 264 Y C 2.747 178.515 175.900 -0.220 0.000 1.154 264 Y CA 2.071 60.062 58.100 -0.183 0.000 1.149 264 Y CB -0.503 37.852 38.460 -0.175 0.000 0.976 264 Y HN 0.261 nan 8.280 nan 0.000 0.505 265 S N -1.083 114.483 115.700 -0.224 0.000 2.382 265 S HA -0.216 4.255 4.470 0.002 0.000 0.228 265 S C 2.277 176.681 174.600 -0.326 0.000 1.027 265 S CA 1.201 59.139 58.200 -0.437 0.000 0.991 265 S CB -0.661 62.009 63.200 -0.883 0.000 0.823 265 S HN 0.604 nan 8.310 nan 0.000 0.469 266 S N 1.406 117.020 115.700 -0.143 0.000 2.348 266 S HA -0.073 4.398 4.470 0.002 0.000 0.221 266 S C 1.907 176.467 174.600 -0.066 0.000 1.033 266 S CA 1.290 59.538 58.200 0.080 0.000 1.010 266 S CB -0.367 62.975 63.200 0.237 0.000 0.891 266 S HN 0.470 nan 8.310 nan 0.000 0.442 267 M N 0.331 119.667 119.600 -0.441 0.000 2.358 267 M HA -0.046 4.435 4.480 0.002 0.000 0.264 267 M C 1.422 177.408 176.300 -0.524 0.000 1.064 267 M CA 1.144 55.940 55.300 -0.840 0.000 1.093 267 M CB -0.469 31.610 32.600 -0.868 0.000 1.401 267 M HN 0.275 nan 8.290 nan 0.000 0.440 268 T N -0.281 113.988 114.554 -0.474 0.000 3.145 268 T HA 0.095 4.446 4.350 0.002 0.000 0.255 268 T C 0.550 175.131 174.700 -0.198 0.000 1.039 268 T CA -0.033 61.822 62.100 -0.407 0.000 0.928 268 T CB 0.037 68.534 68.868 -0.618 0.000 1.029 268 T HN 0.212 nan 8.240 nan 0.000 0.554 269 S N 1.213 116.848 115.700 -0.108 0.000 2.560 269 S HA 0.008 4.479 4.470 0.002 0.000 0.284 269 S C 1.033 175.632 174.600 -0.003 0.000 1.327 269 S CA -0.420 57.779 58.200 -0.002 0.000 1.055 269 S CB 0.515 63.764 63.200 0.081 0.000 0.868 269 S HN 0.235 nan 8.310 nan 0.000 0.506 270 D N 2.395 122.802 120.400 0.012 0.000 2.158 270 D HA -0.127 4.514 4.640 0.002 0.000 0.197 270 D C 2.153 178.462 176.300 0.014 0.000 0.995 270 D CA 1.917 55.922 54.000 0.008 0.000 0.846 270 D CB -0.240 40.568 40.800 0.014 0.000 0.941 270 D HN 0.665 nan 8.370 nan 0.000 0.456 271 S N 0.087 115.804 115.700 0.027 0.000 2.400 271 S HA -0.208 4.263 4.470 0.002 0.000 0.232 271 S C 0.954 175.574 174.600 0.033 0.000 1.025 271 S CA 0.951 59.168 58.200 0.029 0.000 0.993 271 S CB -0.319 62.903 63.200 0.037 0.000 0.808 271 S HN 0.288 nan 8.310 nan 0.000 0.478 272 K N 0.465 120.890 120.400 0.042 0.000 3.162 272 K HA -0.123 4.198 4.320 0.002 0.000 0.268 272 K C -0.437 176.213 176.600 0.082 0.000 1.062 272 K CA 0.671 56.990 56.287 0.053 0.000 0.769 272 K CB -1.955 30.561 32.500 0.026 0.000 1.274 272 K HN 0.494 nan 8.250 nan 0.000 0.478 273 S N -0.362 115.407 115.700 0.116 0.000 2.542 273 S HA 0.440 4.911 4.470 0.002 0.000 0.276 273 S C 0.672 175.316 174.600 0.074 0.000 1.148 273 S CA -0.642 57.602 58.200 0.074 0.000 0.886 273 S CB 1.117 64.333 63.200 0.028 0.000 1.109 273 S HN 0.344 nan 8.310 nan 0.000 0.458 274 I N 0.294 120.804 120.570 -0.099 0.000 2.916 274 I HA 0.285 4.456 4.170 0.002 0.000 0.267 274 I C 0.554 176.626 176.117 -0.074 0.000 1.263 274 I CA 0.772 61.931 61.300 -0.234 0.000 1.471 274 I CB -0.257 37.434 38.000 -0.515 0.000 1.089 274 I HN 0.381 nan 8.210 nan 0.000 0.468 275 E N 3.152 123.331 120.200 -0.035 0.000 1.861 275 E HA 0.224 4.575 4.350 0.002 0.000 0.263 275 E C -0.806 175.802 176.600 0.014 0.000 1.137 275 E CA -0.120 56.272 56.400 -0.013 0.000 0.944 275 E CB -0.015 29.673 29.700 -0.019 0.000 1.092 275 E HN 0.745 nan 8.360 nan 0.000 0.420 276 N N -0.651 118.066 118.700 0.029 0.000 2.610 276 N HA 0.139 4.880 4.740 0.002 0.000 0.264 276 N C 0.357 175.861 175.510 -0.009 0.000 1.348 276 N CA -0.942 52.126 53.050 0.030 0.000 0.819 276 N CB 0.834 39.379 38.487 0.096 0.000 1.521 276 N HN 0.047 nan 8.380 nan 0.000 0.497 277 K N -0.434 119.907 120.400 -0.099 0.000 2.209 277 K HA -0.177 4.144 4.320 0.002 0.000 0.204 277 K C 0.413 176.886 176.600 -0.211 0.000 1.048 277 K CA 1.472 57.648 56.287 -0.185 0.000 0.940 277 K CB -0.473 31.864 32.500 -0.271 0.000 0.729 277 K HN 0.630 nan 8.250 nan 0.000 0.451 278 H N 0.081 119.162 119.070 0.020 0.000 2.403 278 H HA -0.010 4.547 4.556 0.002 0.000 0.298 278 H C 2.177 177.526 175.328 0.035 0.000 1.059 278 H CA 1.275 57.332 56.048 0.015 0.000 1.363 278 H CB 0.114 29.879 29.762 0.006 0.000 1.410 278 H HN 0.211 nan 8.280 nan 0.000 0.528 279 Q N 1.067 120.964 119.800 0.162 0.000 2.079 279 Q HA -0.069 4.272 4.340 0.002 0.000 0.200 279 Q C 2.043 178.084 176.000 0.068 0.000 0.974 279 Q CA 1.261 57.139 55.803 0.126 0.000 0.840 279 Q CB 0.127 28.931 28.738 0.110 0.000 0.898 279 Q HN 0.324 nan 8.270 nan 0.000 0.430 280 R N -0.487 120.036 120.500 0.037 0.000 2.096 280 R HA -0.132 4.209 4.340 0.002 0.000 0.240 280 R C 2.428 178.744 176.300 0.028 0.000 1.139 280 R CA 1.769 57.880 56.100 0.018 0.000 0.952 280 R CB -0.288 30.011 30.300 -0.003 0.000 0.854 280 R HN 0.197 nan 8.270 nan 0.000 0.436 281 R N 0.301 120.821 120.500 0.034 0.000 2.073 281 R HA -0.134 4.207 4.340 0.002 0.000 0.234 281 R C 2.352 178.694 176.300 0.071 0.000 1.134 281 R CA 1.220 57.351 56.100 0.052 0.000 0.952 281 R CB -0.542 29.794 30.300 0.060 0.000 0.850 281 R HN 0.107 nan 8.270 nan 0.000 0.433 282 L N 0.791 122.061 121.223 0.079 0.000 2.042 282 L HA -0.174 4.167 4.340 0.002 0.000 0.210 282 L C 2.079 178.991 176.870 0.070 0.000 1.076 282 L CA 1.643 56.533 54.840 0.084 0.000 0.749 282 L CB -0.372 41.747 42.059 0.099 0.000 0.893 282 L HN -0.059 nan 8.230 nan 0.000 0.432 283 V N -0.315 119.634 119.914 0.058 0.000 2.307 283 V HA -0.298 3.824 4.120 0.002 0.000 0.245 283 V C 2.607 178.717 176.094 0.027 0.000 1.045 283 V CA 2.065 64.389 62.300 0.040 0.000 1.024 283 V CB -0.674 31.168 31.823 0.031 0.000 0.651 283 V HN 0.520 nan 8.190 nan 0.000 0.449 284 K N -0.352 120.064 120.400 0.025 0.000 2.152 284 K HA -0.217 4.104 4.320 0.002 0.000 0.206 284 K C 2.070 178.674 176.600 0.007 0.000 1.048 284 K CA 1.541 57.836 56.287 0.013 0.000 0.933 284 K CB -0.172 32.337 32.500 0.014 0.000 0.721 284 K HN 0.332 nan 8.250 nan 0.000 0.447 285 L N 0.854 122.091 121.223 0.025 0.000 2.023 285 L HA -0.043 4.298 4.340 0.002 0.000 0.205 285 L C 1.833 178.685 176.870 -0.030 0.000 1.073 285 L CA 1.576 56.420 54.840 0.008 0.000 0.745 285 L CB -0.312 41.791 42.059 0.073 0.000 0.900 285 L HN 0.197 nan 8.230 nan 0.000 0.435 286 L N -1.528 119.695 121.223 -0.001 0.000 2.270 286 L HA 0.050 4.391 4.340 0.002 0.000 0.210 286 L C 0.930 177.796 176.870 -0.007 0.000 1.104 286 L CA 0.061 54.897 54.840 -0.006 0.000 0.804 286 L CB 0.084 42.171 42.059 0.046 0.000 0.937 286 L HN 0.185 nan 8.230 nan 0.000 0.450 287 L N 0.000 121.222 121.223 -0.002 0.000 2.949 287 L HA 0.000 4.341 4.340 0.002 0.000 0.249 287 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 287 L CB 0.000 42.061 42.059 0.004 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502