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 2im9_1_A DATA FIRST_RESID 49 DATA SEQUENCE NSAAIEEQAN SSIRKLYHTL NTXXXTSMAD RISQISAYFK GTKYILGSLG DATA SEQUENCE EGPNARYDQF PRYRVDGFDC DTYVNTVLSL ALANSLESFQ ECLKHTRYKN DATA SEQUENCE GKRSYINRNH FTSIDWNNYN QKRGLLKDIT FSIRNEKKQP VALYANALIN DATA SEQUENCE KPQWYNHKTI DTIRLQKQDK NEQEKRLVEL KAKGKTLETS LSNVPYIPFT DATA SEQUENCE ALFSENKPNL HLFSQIPNGA VIEIIRPNWD LRQQIGTELD ISHLGFAIWI DATA SEQUENCE NNELFFRQAS SQYGKVVDVS LIDYLDKARS SPTIKGINIQ VVLPEKPVXX DATA SEQUENCE CQLF 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 49 N HA 0.000 nan 4.740 nan 0.000 0.220 49 N C 0.000 175.427 175.510 -0.138 0.000 1.280 49 N CA 0.000 52.981 53.050 -0.115 0.000 0.885 49 N CB 0.000 38.439 38.487 -0.079 0.000 1.341 50 S N 0.638 116.246 115.700 -0.153 0.000 2.370 50 S HA -0.115 4.351 4.470 -0.006 0.000 0.226 50 S C 1.967 176.492 174.600 -0.125 0.000 1.033 50 S CA 1.531 59.635 58.200 -0.161 0.000 1.011 50 S CB 0.032 63.152 63.200 -0.133 0.000 0.852 50 S HN 0.682 nan 8.310 nan 0.000 0.457 51 A N 1.528 124.296 122.820 -0.087 0.000 1.902 51 A HA 0.079 4.395 4.320 -0.006 0.000 0.217 51 A C 2.351 179.899 177.584 -0.059 0.000 1.181 51 A CA 1.741 53.739 52.037 -0.065 0.000 0.623 51 A CB -1.045 17.932 19.000 -0.038 0.000 0.818 51 A HN 0.523 nan 8.150 nan 0.000 0.443 52 A N -0.162 122.623 122.820 -0.058 0.000 1.930 52 A HA -0.035 4.282 4.320 -0.006 0.000 0.217 52 A C 2.102 179.657 177.584 -0.049 0.000 1.175 52 A CA 1.414 53.425 52.037 -0.043 0.000 0.627 52 A CB -0.575 18.400 19.000 -0.042 0.000 0.815 52 A HN 0.496 nan 8.150 nan 0.000 0.443 53 I N -0.339 120.180 120.570 -0.084 0.000 2.179 53 I HA -0.272 3.894 4.170 -0.006 0.000 0.242 53 I C 2.474 178.541 176.117 -0.084 0.000 1.088 53 I CA 1.665 62.910 61.300 -0.093 0.000 1.357 53 I CB -0.449 37.464 38.000 -0.144 0.000 1.051 53 I HN 0.418 nan 8.210 nan 0.000 0.409 54 E N 0.568 120.682 120.200 -0.143 0.000 2.110 54 E HA -0.238 4.109 4.350 -0.006 0.000 0.193 54 E C 2.071 178.682 176.600 0.019 0.000 0.988 54 E CA 1.128 57.407 56.400 -0.201 0.000 0.804 54 E CB -0.073 29.420 29.700 -0.346 0.000 0.745 54 E HN 0.529 nan 8.360 nan 0.000 0.458 55 E N 0.767 120.978 120.200 0.019 0.000 2.072 55 E HA -0.231 4.115 4.350 -0.006 0.000 0.191 55 E C 2.190 178.840 176.600 0.083 0.000 0.985 55 E CA 0.876 57.315 56.400 0.065 0.000 0.801 55 E CB -0.040 29.682 29.700 0.038 0.000 0.750 55 E HN 0.232 nan 8.360 nan 0.000 0.452 56 Q N 0.704 120.539 119.800 0.058 0.000 2.096 56 Q HA -0.205 4.132 4.340 -0.006 0.000 0.204 56 Q C 2.139 178.207 176.000 0.113 0.000 0.982 56 Q CA 1.584 57.428 55.803 0.068 0.000 0.850 56 Q CB -0.144 28.617 28.738 0.040 0.000 0.901 56 Q HN 0.235 nan 8.270 nan 0.000 0.422 57 A N 1.184 124.094 122.820 0.150 0.000 1.902 57 A HA -0.219 4.097 4.320 -0.006 0.000 0.217 57 A C 1.797 179.531 177.584 0.249 0.000 1.181 57 A CA 1.565 53.746 52.037 0.240 0.000 0.623 57 A CB -0.686 18.548 19.000 0.389 0.000 0.818 57 A HN 0.492 nan 8.150 nan 0.000 0.443 58 N N 0.119 118.990 118.700 0.286 0.000 2.104 58 N HA -0.145 4.591 4.740 -0.006 0.000 0.190 58 N C 2.049 177.642 175.510 0.138 0.000 1.024 58 N CA 1.642 54.826 53.050 0.224 0.000 0.853 58 N CB -0.607 38.013 38.487 0.221 0.000 1.008 58 N HN 0.484 nan 8.380 nan 0.000 0.424 59 S N -0.017 115.756 115.700 0.122 0.000 2.356 59 S HA -0.102 4.364 4.470 -0.006 0.000 0.223 59 S C 2.143 176.795 174.600 0.088 0.000 1.032 59 S CA 1.662 59.921 58.200 0.098 0.000 1.005 59 S CB -0.463 62.788 63.200 0.086 0.000 0.867 59 S HN 0.378 nan 8.310 nan 0.000 0.449 60 S N 0.427 116.186 115.700 0.098 0.000 2.368 60 S HA 0.006 4.472 4.470 -0.006 0.000 0.225 60 S C 1.812 176.424 174.600 0.021 0.000 1.030 60 S CA 1.328 59.585 58.200 0.096 0.000 0.999 60 S CB -0.530 62.769 63.200 0.165 0.000 0.844 60 S HN 0.597 nan 8.310 nan 0.000 0.459 61 I N 0.909 121.479 120.570 -0.001 0.000 2.252 61 I HA -0.091 4.076 4.170 -0.006 0.000 0.245 61 I C 2.743 178.810 176.117 -0.083 0.000 1.102 61 I CA 1.208 62.427 61.300 -0.135 0.000 1.385 61 I CB -0.342 37.542 38.000 -0.194 0.000 1.064 61 I HN 0.252 nan 8.210 nan 0.000 0.414 62 R N 1.818 122.325 120.500 0.012 0.000 2.096 62 R HA -0.205 4.132 4.340 -0.006 0.000 0.240 62 R C 2.093 178.349 176.300 -0.074 0.000 1.139 62 R CA 1.854 57.949 56.100 -0.008 0.000 0.952 62 R CB -0.309 30.016 30.300 0.041 0.000 0.854 62 R HN 0.230 nan 8.270 nan 0.000 0.436 63 K N -0.256 120.155 120.400 0.019 0.000 2.057 63 K HA -0.132 4.184 4.320 -0.006 0.000 0.207 63 K C 1.987 178.554 176.600 -0.055 0.000 1.049 63 K CA 1.358 57.686 56.287 0.069 0.000 0.931 63 K CB -0.370 32.169 32.500 0.065 0.000 0.714 63 K HN 0.109 nan 8.250 nan 0.000 0.440 64 L N 0.479 121.571 121.223 -0.217 0.000 2.013 64 L HA -0.230 4.107 4.340 -0.006 0.000 0.212 64 L C 1.977 178.635 176.870 -0.353 0.000 1.073 64 L CA 1.838 56.420 54.840 -0.429 0.000 0.753 64 L CB -0.591 41.065 42.059 -0.672 0.000 0.890 64 L HN 0.133 nan 8.230 nan 0.000 0.432 65 Y N -0.684 119.502 120.300 -0.190 0.000 2.242 65 Y HA -0.212 4.333 4.550 -0.008 0.000 0.291 65 Y C 2.814 178.639 175.900 -0.126 0.000 1.137 65 Y CA 1.578 59.574 58.100 -0.174 0.000 1.181 65 Y CB -0.778 37.563 38.460 -0.198 0.000 0.989 65 Y HN 0.351 nan 8.280 nan 0.000 0.527 66 H N -0.809 118.313 119.070 0.086 0.000 2.353 66 H HA -0.138 4.414 4.556 -0.005 0.000 0.298 66 H C 2.160 177.490 175.328 0.003 0.000 1.103 66 H CA 1.966 58.036 56.048 0.038 0.000 1.293 66 H CB -0.789 28.985 29.762 0.020 0.000 1.372 66 H HN 0.287 nan 8.280 nan 0.000 0.501 67 T N 1.430 116.031 114.554 0.078 0.000 2.737 67 T HA -0.064 4.282 4.350 -0.006 0.000 0.265 67 T C 2.540 177.234 174.700 -0.010 0.000 1.038 67 T CA 0.797 62.897 62.100 0.000 0.000 1.144 67 T CB -0.407 68.415 68.868 -0.077 0.000 0.866 67 T HN 0.157 nan 8.240 nan 0.000 0.434 68 L N 1.168 122.373 121.223 -0.029 0.000 2.046 68 L HA -0.093 4.243 4.340 -0.006 0.000 0.208 68 L C 2.276 179.171 176.870 0.043 0.000 1.077 68 L CA 1.046 55.881 54.840 -0.008 0.000 0.747 68 L CB -0.581 41.478 42.059 0.001 0.000 0.896 68 L HN 0.215 nan 8.230 nan 0.000 0.432 69 N N -0.473 118.275 118.700 0.080 0.000 2.550 69 N HA -0.059 4.678 4.740 -0.006 0.000 0.186 69 N C 0.894 176.434 175.510 0.050 0.000 1.110 69 N CA 0.800 53.891 53.050 0.068 0.000 0.912 69 N CB -0.448 38.084 38.487 0.075 0.000 0.968 69 N HN 0.469 nan 8.380 nan 0.000 0.448 75 S N 1.405 117.101 115.700 -0.008 0.000 2.576 75 S HA 0.251 4.717 4.470 -0.006 0.000 0.272 75 S C 1.494 176.086 174.600 -0.013 0.000 1.352 75 S CA -0.041 58.153 58.200 -0.009 0.000 1.021 75 S CB 0.506 63.701 63.200 -0.007 0.000 0.887 75 S HN 0.933 nan 8.310 nan 0.000 0.542 76 M N 2.457 122.047 119.600 -0.016 0.000 2.159 76 M HA 0.062 4.538 4.480 -0.006 0.000 0.263 76 M C 2.123 178.408 176.300 -0.025 0.000 1.063 76 M CA 2.015 57.301 55.300 -0.023 0.000 1.110 76 M CB -1.587 30.993 32.600 -0.032 0.000 1.374 76 M HN 0.943 nan 8.290 nan 0.000 0.411 77 A N -0.310 122.503 122.820 -0.012 0.000 1.933 77 A HA -0.178 4.138 4.320 -0.006 0.000 0.218 77 A C 1.893 179.467 177.584 -0.017 0.000 1.175 77 A CA 2.145 54.180 52.037 -0.002 0.000 0.628 77 A CB -1.024 17.994 19.000 0.028 0.000 0.814 77 A HN 0.547 nan 8.150 nan 0.000 0.444 78 D N -0.696 119.696 120.400 -0.014 0.000 2.149 78 D HA -0.072 4.564 4.640 -0.006 0.000 0.201 78 D C 2.207 178.483 176.300 -0.041 0.000 0.972 78 D CA 0.840 54.829 54.000 -0.018 0.000 0.835 78 D CB -0.306 40.488 40.800 -0.010 0.000 0.966 78 D HN 0.432 nan 8.370 nan 0.000 0.476 79 R N 0.228 120.703 120.500 -0.043 0.000 2.083 79 R HA -0.057 4.279 4.340 -0.006 0.000 0.237 79 R C 2.511 178.752 176.300 -0.097 0.000 1.137 79 R CA 0.815 56.883 56.100 -0.054 0.000 0.951 79 R CB -0.335 29.948 30.300 -0.029 0.000 0.851 79 R HN 0.224 nan 8.270 nan 0.000 0.434 80 I N 0.425 120.918 120.570 -0.129 0.000 2.208 80 I HA -0.298 3.868 4.170 -0.006 0.000 0.245 80 I C 2.240 178.183 176.117 -0.289 0.000 1.097 80 I CA 1.263 62.403 61.300 -0.267 0.000 1.363 80 I CB -0.218 37.596 38.000 -0.310 0.000 1.051 80 I HN 0.115 nan 8.210 nan 0.000 0.413 81 S N 0.118 115.720 115.700 -0.164 0.000 2.356 81 S HA -0.245 4.221 4.470 -0.006 0.000 0.223 81 S C 1.954 176.503 174.600 -0.085 0.000 1.032 81 S CA 1.347 59.484 58.200 -0.105 0.000 1.005 81 S CB -0.327 62.854 63.200 -0.031 0.000 0.867 81 S HN 0.471 nan 8.310 nan 0.000 0.449 82 Q N 0.281 120.036 119.800 -0.076 0.000 2.050 82 Q HA -0.022 4.314 4.340 -0.006 0.000 0.202 82 Q C 2.214 178.174 176.000 -0.067 0.000 0.980 82 Q CA 1.267 57.031 55.803 -0.064 0.000 0.840 82 Q CB -0.331 28.365 28.738 -0.071 0.000 0.898 82 Q HN 0.518 nan 8.270 nan 0.000 0.424 83 I N 0.716 121.231 120.570 -0.092 0.000 2.252 83 I HA -0.258 3.909 4.170 -0.006 0.000 0.245 83 I C 2.617 178.775 176.117 0.068 0.000 1.102 83 I CA 1.211 62.476 61.300 -0.058 0.000 1.385 83 I CB -0.370 37.595 38.000 -0.059 0.000 1.064 83 I HN 0.212 nan 8.210 nan 0.000 0.414 84 S N 1.491 117.162 115.700 -0.048 0.000 2.383 84 S HA -0.191 4.275 4.470 -0.006 0.000 0.229 84 S C 2.242 176.956 174.600 0.190 0.000 1.030 84 S CA 0.984 59.205 58.200 0.035 0.000 1.002 84 S CB -0.711 62.351 63.200 -0.229 0.000 0.829 84 S HN 0.409 nan 8.310 nan 0.000 0.467 85 A N 0.758 123.618 122.820 0.066 0.000 1.933 85 A HA -0.025 4.292 4.320 -0.006 0.000 0.218 85 A C 2.041 179.644 177.584 0.030 0.000 1.175 85 A CA 1.457 53.518 52.037 0.040 0.000 0.628 85 A CB -1.252 17.744 19.000 -0.005 0.000 0.814 85 A HN 0.670 nan 8.150 nan 0.000 0.444 86 Y N -0.594 119.614 120.300 -0.154 0.000 2.256 86 Y HA -0.181 4.365 4.550 -0.006 0.000 0.288 86 Y C 1.226 176.913 175.900 -0.355 0.000 1.155 86 Y CA 1.583 59.488 58.100 -0.326 0.000 1.203 86 Y CB -0.269 37.869 38.460 -0.537 0.000 0.980 86 Y HN 0.278 nan 8.280 nan 0.000 0.530 87 F N 0.337 120.317 119.950 0.050 0.000 2.727 87 F HA 0.223 4.746 4.527 -0.008 0.000 0.302 87 F C 0.896 176.696 175.800 0.000 0.000 1.097 87 F CA -0.343 57.686 58.000 0.048 0.000 1.330 87 F CB -0.372 38.767 39.000 0.231 0.000 1.084 87 F HN -0.311 nan 8.300 nan 0.000 0.578 88 K N 0.217 120.665 120.400 0.080 0.000 2.489 88 K HA 0.260 4.577 4.320 -0.006 0.000 0.278 88 K C 1.324 177.917 176.600 -0.012 0.000 1.000 88 K CA 1.042 57.327 56.287 -0.003 0.000 1.012 88 K CB 0.038 32.513 32.500 -0.042 0.000 0.903 88 K HN 0.363 nan 8.250 nan 0.000 0.485 89 G N 1.969 110.760 108.800 -0.014 0.000 2.199 89 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.254 89 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.254 89 G C 0.244 175.174 174.900 0.050 0.000 0.982 89 G CA 0.246 45.348 45.100 0.004 0.000 0.632 89 G HN 0.597 nan 8.290 nan 0.000 0.529 90 T N 2.464 117.084 114.554 0.110 0.000 2.916 90 T HA 0.432 4.778 4.350 -0.006 0.000 0.303 90 T C 0.882 175.676 174.700 0.157 0.000 1.025 90 T CA 0.595 62.800 62.100 0.175 0.000 1.142 90 T CB 1.052 70.152 68.868 0.388 0.000 0.947 90 T HN 0.799 nan 8.240 nan 0.000 0.544 91 K N 2.445 122.913 120.400 0.112 0.000 2.276 91 K HA 0.123 4.439 4.320 -0.006 0.000 0.259 91 K C -0.483 176.211 176.600 0.157 0.000 1.001 91 K CA -0.607 55.752 56.287 0.119 0.000 0.927 91 K CB 0.393 32.940 32.500 0.079 0.000 0.969 91 K HN 0.554 nan 8.250 nan 0.000 0.490 92 Y N 2.554 122.891 120.300 0.062 0.000 2.359 92 Y HA 0.323 4.869 4.550 -0.007 0.000 0.334 92 Y C -0.685 175.252 175.900 0.062 0.000 1.058 92 Y CA -0.408 57.734 58.100 0.071 0.000 1.244 92 Y CB 0.559 39.056 38.460 0.061 0.000 1.187 92 Y HN 0.447 nan 8.280 nan 0.000 0.510 93 I N 8.127 128.435 120.570 -0.438 0.000 2.439 93 I HA 0.156 4.323 4.170 -0.006 0.000 0.285 93 I C -1.114 174.693 176.117 -0.517 0.000 1.021 93 I CA -1.110 60.010 61.300 -0.300 0.000 1.091 93 I CB 1.531 39.471 38.000 -0.100 0.000 1.242 93 I HN 0.484 nan 8.210 nan 0.000 0.439 94 L N 7.001 128.017 121.223 -0.346 0.000 2.513 94 L HA 0.354 4.691 4.340 -0.006 0.000 0.272 94 L C 1.107 177.894 176.870 -0.137 0.000 1.187 94 L CA 0.775 55.498 54.840 -0.196 0.000 0.895 94 L CB 0.171 42.266 42.059 0.060 0.000 1.147 94 L HN 0.875 nan 8.230 nan 0.000 0.483 95 G N 3.326 112.052 108.800 -0.124 0.000 2.333 95 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.296 95 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.296 95 G C 0.917 175.757 174.900 -0.100 0.000 1.059 95 G CA 0.507 45.533 45.100 -0.124 0.000 1.050 95 G HN 0.797 nan 8.290 nan 0.000 0.508 96 S N -1.071 114.616 115.700 -0.022 0.000 2.399 96 S HA 0.108 4.574 4.470 -0.006 0.000 0.231 96 S C 1.299 176.038 174.600 0.232 0.000 1.022 96 S CA 0.941 59.194 58.200 0.087 0.000 0.983 96 S CB -0.024 63.167 63.200 -0.015 0.000 0.803 96 S HN 0.585 nan 8.310 nan 0.000 0.480 97 L N -0.618 120.697 121.223 0.152 0.000 2.341 97 L HA 0.697 5.034 4.340 -0.006 0.000 0.267 97 L C 0.569 177.549 176.870 0.184 0.000 1.009 97 L CA -0.742 54.208 54.840 0.182 0.000 0.819 97 L CB 1.969 44.104 42.059 0.126 0.000 1.323 97 L HN 0.187 nan 8.230 nan 0.000 0.425 98 G N 0.094 109.040 108.800 0.243 0.000 3.195 98 G HA2 0.359 4.316 3.960 -0.006 0.000 0.217 98 G HA3 0.359 4.316 3.960 -0.006 0.000 0.217 98 G C -0.296 174.762 174.900 0.264 0.000 1.166 98 G CA -0.076 45.174 45.100 0.250 0.000 0.812 98 G HN 0.510 nan 8.290 nan 0.000 0.617 99 E N -0.398 119.965 120.200 0.270 0.000 2.474 99 E HA 0.429 4.775 4.350 -0.006 0.000 0.195 99 E C 0.881 177.565 176.600 0.139 0.000 1.039 99 E CA 0.909 57.450 56.400 0.236 0.000 0.881 99 E CB 0.657 30.496 29.700 0.233 0.000 0.970 99 E HN 1.150 nan 8.360 nan 0.000 0.486 100 G N 0.561 109.437 108.800 0.126 0.000 2.566 100 G HA2 -0.156 3.800 3.960 -0.006 0.000 0.599 100 G HA3 -0.156 3.800 3.960 -0.006 0.000 0.599 100 G C -2.674 172.249 174.900 0.039 0.000 1.292 100 G CA -1.086 44.048 45.100 0.056 0.000 0.922 100 G HN -0.078 nan 8.290 nan 0.000 0.514 101 P HA 0.189 nan 4.420 nan 0.000 0.267 101 P C 0.504 177.807 177.300 0.005 0.000 1.200 101 P CA 0.774 63.872 63.100 -0.003 0.000 0.772 101 P CB 0.205 31.895 31.700 -0.017 0.000 0.855 102 N N -1.941 116.760 118.700 0.000 0.000 2.863 102 N HA -0.205 4.531 4.740 -0.006 0.000 0.245 102 N C 0.127 175.629 175.510 -0.015 0.000 1.001 102 N CA 1.263 54.308 53.050 -0.009 0.000 0.901 102 N CB -1.850 36.630 38.487 -0.012 0.000 1.124 102 N HN 0.575 nan 8.380 nan 0.000 0.582 103 A N 0.652 123.477 122.820 0.008 0.000 2.425 103 A HA 0.364 4.681 4.320 -0.006 0.000 0.242 103 A C 1.517 179.064 177.584 -0.062 0.000 1.077 103 A CA 0.466 52.509 52.037 0.009 0.000 0.781 103 A CB 0.589 19.640 19.000 0.086 0.000 1.020 103 A HN 0.259 nan 8.150 nan 0.000 0.494 104 R N 0.181 120.582 120.500 -0.166 0.000 2.073 104 R HA -0.055 4.282 4.340 -0.006 0.000 0.229 104 R C 0.696 176.663 176.300 -0.553 0.000 1.120 104 R CA 2.300 58.123 56.100 -0.461 0.000 0.967 104 R CB -0.514 29.320 30.300 -0.777 0.000 0.862 104 R HN 0.848 nan 8.270 nan 0.000 0.436 105 Y N -2.145 118.195 120.300 0.066 0.000 2.607 105 Y HA 0.353 4.899 4.550 -0.006 0.000 0.276 105 Y C -0.079 175.856 175.900 0.058 0.000 1.117 105 Y CA -0.285 57.824 58.100 0.016 0.000 1.273 105 Y CB 0.599 39.014 38.460 -0.075 0.000 1.282 105 Y HN -0.041 nan 8.280 nan 0.000 0.514 106 D N 0.072 120.644 120.400 0.286 0.000 2.386 106 D HA 0.203 4.839 4.640 -0.006 0.000 0.247 106 D C -0.587 175.864 176.300 0.251 0.000 1.336 106 D CA -0.158 54.003 54.000 0.269 0.000 0.976 106 D CB 1.071 42.091 40.800 0.367 0.000 1.257 106 D HN 0.201 nan 8.370 nan 0.000 0.570 107 Q N 2.304 122.245 119.800 0.235 0.000 2.222 107 Q HA 0.155 4.491 4.340 -0.006 0.000 0.206 107 Q C 0.056 176.195 176.000 0.231 0.000 0.877 107 Q CA -0.396 55.518 55.803 0.185 0.000 0.958 107 Q CB 0.390 29.193 28.738 0.109 0.000 1.075 107 Q HN 0.352 nan 8.270 nan 0.000 0.483 108 F N 2.658 122.636 119.950 0.047 0.000 2.490 108 F HA 0.104 4.627 4.527 -0.006 0.000 0.336 108 F C -1.644 174.160 175.800 0.007 0.000 1.178 108 F CA -2.241 55.771 58.000 0.021 0.000 1.301 108 F CB 0.016 39.034 39.000 0.030 0.000 1.175 108 F HN 0.022 nan 8.300 nan 0.000 0.593 109 P HA 0.103 nan 4.420 nan 0.000 0.270 109 P C 0.103 177.409 177.300 0.009 0.000 1.223 109 P CA 0.030 63.094 63.100 -0.060 0.000 0.785 109 P CB 0.554 32.158 31.700 -0.160 0.000 0.923 110 R N 0.847 121.309 120.500 -0.064 0.000 2.148 110 R HA -0.006 4.331 4.340 -0.006 0.000 0.223 110 R C 0.234 176.665 176.300 0.219 0.000 1.088 110 R CA 1.393 57.547 56.100 0.090 0.000 0.985 110 R CB -0.340 30.039 30.300 0.132 0.000 0.880 110 R HN 0.648 nan 8.270 nan 0.000 0.451 111 Y N -1.594 118.799 120.300 0.155 0.000 2.641 111 Y HA 0.509 5.056 4.550 -0.005 0.000 0.333 111 Y C -1.156 174.814 175.900 0.117 0.000 1.174 111 Y CA -1.857 56.361 58.100 0.196 0.000 1.057 111 Y CB 0.996 39.682 38.460 0.377 0.000 1.322 111 Y HN -0.158 nan 8.280 nan 0.000 0.457 112 R N -0.084 120.542 120.500 0.210 0.000 2.712 112 R HA 0.685 5.022 4.340 -0.006 0.000 0.272 112 R C -1.442 174.809 176.300 -0.082 0.000 1.032 112 R CA -0.570 55.540 56.100 0.018 0.000 0.874 112 R CB 1.813 32.037 30.300 -0.126 0.000 1.256 112 R HN 1.041 nan 8.270 nan 0.000 0.468 113 V N -2.647 117.231 119.914 -0.061 0.000 3.346 113 V HA 0.196 4.312 4.120 -0.006 0.000 0.309 113 V C 0.503 176.551 176.094 -0.077 0.000 1.457 113 V CA 0.676 62.973 62.300 -0.006 0.000 1.069 113 V CB 0.342 32.356 31.823 0.318 0.000 0.944 113 V HN 0.882 nan 8.190 nan 0.000 0.449 114 D N 0.750 121.038 120.400 -0.187 0.000 2.369 114 D HA 0.383 5.019 4.640 -0.006 0.000 0.211 114 D C 0.841 177.025 176.300 -0.193 0.000 1.077 114 D CA 0.948 54.873 54.000 -0.123 0.000 0.842 114 D CB 1.291 42.041 40.800 -0.083 0.000 0.947 114 D HN 0.672 nan 8.370 nan 0.000 0.509 115 G N -0.722 107.810 108.800 -0.447 0.000 2.616 115 G HA2 0.472 4.429 3.960 -0.006 0.000 0.294 115 G HA3 0.472 4.429 3.960 -0.006 0.000 0.294 115 G C -1.988 172.484 174.900 -0.713 0.000 1.489 115 G CA -0.946 43.931 45.100 -0.371 0.000 0.836 115 G HN -0.003 nan 8.290 nan 0.000 0.527 116 F N 0.187 120.094 119.950 -0.073 0.000 2.631 116 F HA 0.570 5.095 4.527 -0.004 0.000 0.308 116 F C -0.210 175.445 175.800 -0.242 0.000 1.097 116 F CA -0.674 57.277 58.000 -0.082 0.000 0.952 116 F CB 2.703 41.703 39.000 -0.000 0.000 1.307 116 F HN 0.723 nan 8.300 nan 0.000 0.450 117 D N -1.012 119.388 120.400 -0.000 0.000 2.569 117 D HA 0.304 4.940 4.640 -0.006 0.000 0.266 117 D C 1.155 177.548 176.300 0.155 0.000 1.164 117 D CA -0.525 53.400 54.000 -0.125 0.000 1.071 117 D CB 0.452 41.129 40.800 -0.206 0.000 1.183 117 D HN 0.621 nan 8.370 nan 0.000 0.613 118 C N -1.264 118.180 119.300 0.240 0.000 2.425 118 C HA -0.067 4.390 4.460 -0.006 0.000 0.277 118 C C 1.670 176.656 174.990 -0.008 0.000 1.280 118 C CA 0.879 59.989 59.018 0.153 0.000 1.744 118 C CB -0.852 27.016 27.740 0.212 0.000 1.989 118 C HN 0.490 nan 8.230 nan 0.000 0.491 119 D N 1.585 121.956 120.400 -0.047 0.000 2.103 119 D HA -0.092 4.545 4.640 -0.006 0.000 0.199 119 D C 2.546 178.774 176.300 -0.121 0.000 0.978 119 D CA 2.490 56.370 54.000 -0.198 0.000 0.829 119 D CB -0.716 39.957 40.800 -0.212 0.000 0.981 119 D HN 0.766 nan 8.370 nan 0.000 0.464 120 T N -1.253 113.315 114.554 0.023 0.000 2.867 120 T HA -0.209 4.138 4.350 -0.006 0.000 0.268 120 T C 2.090 176.940 174.700 0.251 0.000 1.057 120 T CA 0.634 62.819 62.100 0.142 0.000 1.136 120 T CB -0.646 68.335 68.868 0.189 0.000 0.874 120 T HN 0.058 nan 8.240 nan 0.000 0.466 121 Y N 2.129 122.453 120.300 0.040 0.000 2.114 121 Y HA -0.051 4.498 4.550 -0.003 0.000 0.284 121 Y C 2.423 178.247 175.900 -0.125 0.000 1.143 121 Y CA 1.004 58.936 58.100 -0.281 0.000 1.135 121 Y CB -0.741 37.516 38.460 -0.339 0.000 0.980 121 Y HN 0.089 nan 8.280 nan 0.000 0.499 122 V N 1.029 120.820 119.914 -0.204 0.000 2.343 122 V HA -0.315 3.801 4.120 -0.006 0.000 0.247 122 V C 2.233 178.345 176.094 0.030 0.000 1.051 122 V CA 2.136 64.277 62.300 -0.266 0.000 1.036 122 V CB -0.749 30.770 31.823 -0.506 0.000 0.654 122 V HN 0.453 nan 8.190 nan 0.000 0.451 123 N N 0.057 118.780 118.700 0.038 0.000 2.120 123 N HA -0.141 4.596 4.740 -0.006 0.000 0.188 123 N C 1.922 177.568 175.510 0.228 0.000 1.024 123 N CA 2.045 55.215 53.050 0.199 0.000 0.852 123 N CB -0.498 38.081 38.487 0.154 0.000 1.003 123 N HN 0.468 nan 8.380 nan 0.000 0.424 124 T N 0.912 115.583 114.554 0.196 0.000 2.737 124 T HA -0.026 4.320 4.350 -0.006 0.000 0.265 124 T C 2.194 177.020 174.700 0.209 0.000 1.038 124 T CA 0.783 63.060 62.100 0.297 0.000 1.144 124 T CB -0.319 68.733 68.868 0.306 0.000 0.866 124 T HN -0.045 nan 8.240 nan 0.000 0.434 125 V N 1.681 121.597 119.914 0.003 0.000 2.295 125 V HA -0.137 3.979 4.120 -0.006 0.000 0.246 125 V C 2.532 178.683 176.094 0.096 0.000 1.049 125 V CA 1.531 63.819 62.300 -0.021 0.000 1.024 125 V CB -0.733 30.935 31.823 -0.258 0.000 0.648 125 V HN 0.423 nan 8.190 nan 0.000 0.447 126 L N -0.169 121.179 121.223 0.208 0.000 2.012 126 L HA -0.188 4.148 4.340 -0.006 0.000 0.210 126 L C 2.621 179.616 176.870 0.208 0.000 1.073 126 L CA 1.904 56.873 54.840 0.214 0.000 0.748 126 L CB -0.659 41.575 42.059 0.291 0.000 0.891 126 L HN 0.324 nan 8.230 nan 0.000 0.431 127 S N -0.077 115.788 115.700 0.276 0.000 2.383 127 S HA -0.104 4.362 4.470 -0.006 0.000 0.227 127 S C 1.969 176.854 174.600 0.476 0.000 1.026 127 S CA 1.054 59.444 58.200 0.317 0.000 0.981 127 S CB -0.254 63.081 63.200 0.226 0.000 0.818 127 S HN 0.267 nan 8.310 nan 0.000 0.472 128 L N 1.135 122.651 121.223 0.490 0.000 2.046 128 L HA -0.108 4.228 4.340 -0.006 0.000 0.208 128 L C 2.762 179.798 176.870 0.277 0.000 1.077 128 L CA 1.233 56.288 54.840 0.358 0.000 0.747 128 L CB -0.617 41.483 42.059 0.068 0.000 0.896 128 L HN 0.327 nan 8.230 nan 0.000 0.432 129 A N -0.292 122.626 122.820 0.163 0.000 1.969 129 A HA -0.105 4.212 4.320 -0.006 0.000 0.218 129 A C 2.188 179.838 177.584 0.109 0.000 1.169 129 A CA 1.208 53.301 52.037 0.093 0.000 0.635 129 A CB -0.547 18.460 19.000 0.013 0.000 0.810 129 A HN 0.384 nan 8.150 nan 0.000 0.445 130 L N -1.199 120.103 121.223 0.131 0.000 2.395 130 L HA 0.132 4.468 4.340 -0.006 0.000 0.218 130 L C 1.364 178.309 176.870 0.125 0.000 1.130 130 L CA 0.285 55.185 54.840 0.100 0.000 0.826 130 L CB -0.327 41.795 42.059 0.106 0.000 0.941 130 L HN 0.439 nan 8.230 nan 0.000 0.451 131 A N 0.318 123.241 122.820 0.171 0.000 2.313 131 A HA 0.417 4.734 4.320 -0.006 0.000 0.323 131 A C 0.355 177.898 177.584 -0.069 0.000 1.133 131 A CA -0.496 51.588 52.037 0.079 0.000 0.847 131 A CB 0.520 19.611 19.000 0.151 0.000 1.308 131 A HN 0.378 nan 8.150 nan 0.000 0.475 132 N N -1.239 117.251 118.700 -0.350 0.000 2.160 132 N HA 0.199 4.935 4.740 -0.006 0.000 0.226 132 N C -0.353 174.526 175.510 -1.052 0.000 1.256 132 N CA 0.380 53.104 53.050 -0.544 0.000 0.890 132 N CB 0.628 38.991 38.487 -0.206 0.000 1.116 132 N HN 0.639 nan 8.380 nan 0.000 0.517 133 S N -0.772 114.137 115.700 -1.318 0.000 2.587 133 S HA 0.194 4.660 4.470 -0.006 0.000 0.269 133 S C 0.286 174.655 174.600 -0.385 0.000 1.154 133 S CA -0.913 56.797 58.200 -0.816 0.000 0.824 133 S CB 1.484 64.489 63.200 -0.326 0.000 1.118 133 S HN 0.001 nan 8.310 nan 0.000 0.462 134 L N 1.402 122.620 121.223 -0.007 0.000 2.043 134 L HA 0.014 4.350 4.340 -0.006 0.000 0.212 134 L C 2.160 179.118 176.870 0.146 0.000 1.075 134 L CA 2.332 57.276 54.840 0.172 0.000 0.752 134 L CB -1.099 41.037 42.059 0.128 0.000 0.891 134 L HN 0.886 nan 8.230 nan 0.000 0.432 135 E N -0.292 119.935 120.200 0.045 0.000 2.077 135 E HA -0.165 4.182 4.350 -0.006 0.000 0.193 135 E C 2.329 178.943 176.600 0.023 0.000 0.989 135 E CA 1.592 58.013 56.400 0.035 0.000 0.800 135 E CB -0.427 29.279 29.700 0.010 0.000 0.746 135 E HN 0.743 nan 8.360 nan 0.000 0.452 136 S N 0.148 115.843 115.700 -0.008 0.000 2.406 136 S HA -0.119 4.348 4.470 -0.006 0.000 0.228 136 S C 1.961 176.596 174.600 0.057 0.000 1.020 136 S CA 0.537 58.735 58.200 -0.004 0.000 0.965 136 S CB -0.538 62.632 63.200 -0.050 0.000 0.798 136 S HN 0.342 nan 8.310 nan 0.000 0.488 137 F N 2.676 122.613 119.950 -0.020 0.000 2.095 137 F HA -0.088 4.435 4.527 -0.008 0.000 0.298 137 F C 2.459 178.268 175.800 0.015 0.000 1.104 137 F CA 1.823 59.854 58.000 0.053 0.000 1.232 137 F CB -0.753 38.327 39.000 0.133 0.000 0.987 137 F HN 0.169 nan 8.300 nan 0.000 0.475 138 Q N 0.034 119.677 119.800 -0.262 0.000 2.096 138 Q HA -0.274 4.062 4.340 -0.006 0.000 0.204 138 Q C 2.312 178.200 176.000 -0.187 0.000 0.982 138 Q CA 2.143 57.733 55.803 -0.354 0.000 0.850 138 Q CB -0.388 28.300 28.738 -0.083 0.000 0.901 138 Q HN 0.657 nan 8.270 nan 0.000 0.422 139 E N -0.287 119.881 120.200 -0.055 0.000 2.072 139 E HA -0.194 4.152 4.350 -0.006 0.000 0.191 139 E C 2.060 178.733 176.600 0.123 0.000 0.985 139 E CA 1.056 57.495 56.400 0.064 0.000 0.801 139 E CB -0.109 29.624 29.700 0.055 0.000 0.750 139 E HN 0.365 nan 8.360 nan 0.000 0.452 140 C N 0.279 119.600 119.300 0.036 0.000 2.440 140 C HA -0.075 4.381 4.460 -0.006 0.000 0.278 140 C C 2.604 177.639 174.990 0.076 0.000 1.295 140 C CA 0.688 59.763 59.018 0.095 0.000 1.738 140 C CB -1.034 26.778 27.740 0.120 0.000 1.987 140 C HN 0.546 nan 8.230 nan 0.000 0.492 141 L N 1.577 122.719 121.223 -0.136 0.000 2.056 141 L HA -0.079 4.257 4.340 -0.006 0.000 0.207 141 L C 2.539 179.448 176.870 0.066 0.000 1.078 141 L CA 2.222 56.990 54.840 -0.120 0.000 0.749 141 L CB -0.977 40.797 42.059 -0.475 0.000 0.901 141 L HN 0.353 nan 8.230 nan 0.000 0.433 142 K N -1.433 119.012 120.400 0.075 0.000 2.032 142 K HA -0.253 4.064 4.320 -0.006 0.000 0.209 142 K C 1.995 178.691 176.600 0.159 0.000 1.048 142 K CA 2.045 58.428 56.287 0.162 0.000 0.927 142 K CB -0.222 32.298 32.500 0.034 0.000 0.712 142 K HN 0.490 nan 8.250 nan 0.000 0.441 143 H N -1.080 118.095 119.070 0.174 0.000 2.547 143 H HA 0.017 4.570 4.556 -0.005 0.000 0.272 143 H C 1.489 177.027 175.328 0.350 0.000 0.989 143 H CA 1.429 57.622 56.048 0.242 0.000 1.214 143 H CB 0.412 30.265 29.762 0.151 0.000 1.389 143 H HN 0.213 nan 8.280 nan 0.000 0.577 144 T N -0.770 113.991 114.554 0.346 0.000 3.031 144 T HA 0.051 4.397 4.350 -0.006 0.000 0.254 144 T C 1.865 176.756 174.700 0.319 0.000 1.060 144 T CA 0.432 62.724 62.100 0.320 0.000 1.135 144 T CB 0.266 69.297 68.868 0.272 0.000 0.896 144 T HN 0.291 nan 8.240 nan 0.000 0.472 145 R N -0.414 120.184 120.500 0.163 0.000 2.161 145 R HA 0.138 4.475 4.340 -0.006 0.000 0.213 145 R C -0.291 175.748 176.300 -0.435 0.000 1.055 145 R CA 0.694 56.714 56.100 -0.133 0.000 0.996 145 R CB 0.198 30.293 30.300 -0.342 0.000 0.901 145 R HN 0.371 nan 8.270 nan 0.000 0.456 146 Y N 0.380 120.664 120.300 -0.026 0.000 2.462 146 Y HA 0.255 4.802 4.550 -0.006 0.000 0.346 146 Y C -0.107 175.545 175.900 -0.414 0.000 0.976 146 Y CA -1.242 56.755 58.100 -0.171 0.000 1.044 146 Y CB 1.230 39.603 38.460 -0.145 0.000 1.230 146 Y HN -0.282 nan 8.280 nan 0.000 0.455 147 K N 3.312 123.483 120.400 -0.382 0.000 2.453 147 K HA -0.094 4.223 4.320 -0.006 0.000 0.280 147 K C 0.013 176.384 176.600 -0.381 0.000 1.045 147 K CA 0.533 56.378 56.287 -0.737 0.000 1.059 147 K CB 0.015 32.303 32.500 -0.352 0.000 0.901 147 K HN 0.892 nan 8.250 nan 0.000 0.475 148 N N 3.006 121.532 118.700 -0.290 0.000 2.681 148 N HA -0.222 4.515 4.740 -0.006 0.000 0.250 148 N C 0.556 176.042 175.510 -0.040 0.000 1.133 148 N CA 1.302 54.414 53.050 0.104 0.000 0.732 148 N CB -1.586 36.946 38.487 0.076 0.000 1.107 148 N HN 1.023 nan 8.380 nan 0.000 0.559 149 G N -0.523 108.141 108.800 -0.227 0.000 2.187 149 G HA2 -0.372 3.584 3.960 -0.006 0.000 0.261 149 G HA3 -0.372 3.584 3.960 -0.006 0.000 0.261 149 G C -0.056 174.638 174.900 -0.343 0.000 1.000 149 G CA 0.950 45.684 45.100 -0.609 0.000 0.718 149 G HN 0.562 nan 8.290 nan 0.000 0.519 150 K N 0.439 120.721 120.400 -0.197 0.000 2.263 150 K HA 0.296 4.612 4.320 -0.006 0.000 0.282 150 K C 0.686 177.106 176.600 -0.299 0.000 1.089 150 K CA -0.713 55.465 56.287 -0.182 0.000 0.907 150 K CB 1.046 33.493 32.500 -0.088 0.000 1.148 150 K HN 0.280 nan 8.250 nan 0.000 0.470 151 R N 2.846 123.066 120.500 -0.467 0.000 2.343 151 R HA 0.050 4.386 4.340 -0.006 0.000 0.326 151 R C -0.785 175.291 176.300 -0.373 0.000 1.055 151 R CA 0.321 55.915 56.100 -0.845 0.000 0.961 151 R CB 0.186 30.089 30.300 -0.662 0.000 0.978 151 R HN 0.836 nan 8.270 nan 0.000 0.443 152 S N 2.700 118.275 115.700 -0.208 0.000 2.578 152 S HA 0.027 4.494 4.470 -0.006 0.000 0.272 152 S C 0.080 174.895 174.600 0.358 0.000 1.145 152 S CA -0.976 57.307 58.200 0.139 0.000 0.835 152 S CB 0.590 63.878 63.200 0.146 0.000 1.104 152 S HN 0.621 nan 8.310 nan 0.000 0.458 153 Y N 2.259 122.771 120.300 0.354 0.000 2.114 153 Y HA -0.158 4.390 4.550 -0.004 0.000 0.282 153 Y C 2.107 178.281 175.900 0.456 0.000 1.165 153 Y CA 2.576 60.922 58.100 0.408 0.000 1.148 153 Y CB -0.267 38.394 38.460 0.334 0.000 0.972 153 Y HN 0.753 nan 8.280 nan 0.000 0.504 154 I N -2.121 118.748 120.570 0.498 0.000 2.546 154 I HA -0.161 4.005 4.170 -0.006 0.000 0.255 154 I C 1.430 177.730 176.117 0.306 0.000 1.163 154 I CA 1.564 63.128 61.300 0.440 0.000 1.457 154 I CB -0.479 37.665 38.000 0.239 0.000 1.092 154 I HN 0.081 nan 8.210 nan 0.000 0.434 155 N N 1.481 120.322 118.700 0.234 0.000 2.463 155 N HA 0.026 4.763 4.740 -0.006 0.000 0.181 155 N C 0.628 176.211 175.510 0.122 0.000 1.078 155 N CA 0.256 53.404 53.050 0.164 0.000 0.902 155 N CB -0.274 38.297 38.487 0.140 0.000 0.970 155 N HN 0.393 nan 8.380 nan 0.000 0.451 156 R N 1.563 122.086 120.500 0.039 0.000 2.640 156 R HA 0.022 4.358 4.340 -0.006 0.000 0.270 156 R C -0.369 175.652 176.300 -0.465 0.000 1.024 156 R CA 0.024 55.850 56.100 -0.457 0.000 1.085 156 R CB 0.246 30.035 30.300 -0.851 0.000 0.963 156 R HN 0.029 nan 8.270 nan 0.000 0.426 157 N N 3.790 122.265 118.700 -0.375 0.000 3.103 157 N HA -0.031 4.705 4.740 -0.006 0.000 0.305 157 N C 0.436 175.846 175.510 -0.166 0.000 1.232 157 N CA 0.153 53.134 53.050 -0.116 0.000 1.190 157 N CB 0.054 38.621 38.487 0.133 0.000 1.461 157 N HN 0.503 nan 8.380 nan 0.000 0.538 158 H N 0.047 119.037 119.070 -0.133 0.000 2.352 158 H HA -0.058 4.495 4.556 -0.005 0.000 0.299 158 H C 0.006 175.023 175.328 -0.519 0.000 1.097 158 H CA 0.959 56.784 56.048 -0.371 0.000 1.311 158 H CB 0.165 29.582 29.762 -0.575 0.000 1.377 158 H HN 0.279 nan 8.280 nan 0.000 0.504 159 F N 0.869 120.777 119.950 -0.070 0.000 2.405 159 F HA 0.121 4.644 4.527 -0.008 0.000 0.355 159 F C 1.625 177.442 175.800 0.030 0.000 1.121 159 F CA -0.416 57.530 58.000 -0.090 0.000 1.112 159 F CB 1.533 40.442 39.000 -0.151 0.000 1.126 159 F HN -0.137 nan 8.300 nan 0.000 0.481 160 T N 0.236 114.884 114.554 0.157 0.000 2.737 160 T HA -0.220 4.126 4.350 -0.006 0.000 0.269 160 T C 2.099 176.973 174.700 0.290 0.000 1.040 160 T CA 2.035 64.249 62.100 0.190 0.000 1.142 160 T CB -0.143 68.765 68.868 0.068 0.000 0.861 160 T HN 0.682 nan 8.240 nan 0.000 0.456 161 S N 2.412 118.254 115.700 0.236 0.000 2.315 161 S HA -0.016 4.450 4.470 -0.006 0.000 0.211 161 S C 2.201 176.908 174.600 0.178 0.000 1.029 161 S CA 0.946 59.264 58.200 0.197 0.000 0.956 161 S CB -0.793 62.495 63.200 0.148 0.000 0.918 161 S HN 0.635 nan 8.310 nan 0.000 0.470 162 I N -0.115 120.540 120.570 0.141 0.000 2.928 162 I HA 0.126 4.293 4.170 -0.006 0.000 0.266 162 I C 1.184 177.380 176.117 0.130 0.000 1.234 162 I CA 1.075 62.430 61.300 0.090 0.000 1.483 162 I CB -0.257 37.737 38.000 -0.010 0.000 1.097 162 I HN 0.069 nan 8.210 nan 0.000 0.455 163 D N 0.232 120.753 120.400 0.202 0.000 2.805 163 D HA -0.050 4.587 4.640 -0.006 0.000 0.271 163 D C 1.557 178.022 176.300 0.275 0.000 1.166 163 D CA 0.819 54.947 54.000 0.212 0.000 1.004 163 D CB -0.655 40.274 40.800 0.216 0.000 1.136 163 D HN 0.455 nan 8.370 nan 0.000 0.444 164 W N 2.320 123.687 121.300 0.112 0.000 2.380 164 W HA -0.109 4.552 4.660 0.003 0.000 0.317 164 W C 2.006 178.601 176.519 0.127 0.000 1.196 164 W CA 1.332 58.749 57.345 0.120 0.000 1.307 164 W CB -0.359 29.136 29.460 0.058 0.000 1.157 164 W HN -0.125 nan 8.180 nan 0.000 0.483 165 N N 0.465 119.351 118.700 0.311 0.000 2.043 165 N HA -0.270 4.466 4.740 -0.006 0.000 0.193 165 N C 1.382 176.902 175.510 0.015 0.000 1.037 165 N CA 1.948 55.060 53.050 0.103 0.000 0.851 165 N CB -1.250 37.353 38.487 0.194 0.000 1.027 165 N HN 0.288 nan 8.380 nan 0.000 0.422 166 N N 0.011 118.767 118.700 0.093 0.000 2.043 166 N HA -0.213 4.523 4.740 -0.006 0.000 0.193 166 N C 1.830 177.381 175.510 0.068 0.000 1.037 166 N CA 1.384 54.482 53.050 0.080 0.000 0.851 166 N CB -0.501 38.050 38.487 0.108 0.000 1.027 166 N HN 0.418 nan 8.380 nan 0.000 0.422 167 Y N 0.286 120.569 120.300 -0.028 0.000 2.200 167 Y HA -0.029 4.524 4.550 0.004 0.000 0.290 167 Y C 1.743 177.591 175.900 -0.088 0.000 1.137 167 Y CA 1.499 59.576 58.100 -0.037 0.000 1.163 167 Y CB -0.236 38.216 38.460 -0.014 0.000 0.988 167 Y HN 0.176 nan 8.280 nan 0.000 0.518 168 N N 0.264 118.730 118.700 -0.389 0.000 2.409 168 N HA -0.115 4.622 4.740 -0.006 0.000 0.179 168 N C 1.553 176.862 175.510 -0.334 0.000 1.032 168 N CA 1.128 53.859 53.050 -0.532 0.000 0.898 168 N CB -0.120 37.928 38.487 -0.731 0.000 0.971 168 N HN 0.613 nan 8.380 nan 0.000 0.441 169 Q N 0.740 120.405 119.800 -0.225 0.000 2.049 169 Q HA 0.049 4.386 4.340 -0.006 0.000 0.198 169 Q C 1.806 177.746 176.000 -0.099 0.000 0.971 169 Q CA 0.852 56.580 55.803 -0.126 0.000 0.833 169 Q CB 0.145 28.846 28.738 -0.063 0.000 0.896 169 Q HN 0.158 nan 8.270 nan 0.000 0.434 170 K N 0.850 121.190 120.400 -0.099 0.000 2.103 170 K HA -0.173 4.143 4.320 -0.006 0.000 0.207 170 K C 1.895 178.443 176.600 -0.088 0.000 1.048 170 K CA 1.318 57.566 56.287 -0.064 0.000 0.930 170 K CB -0.152 32.338 32.500 -0.016 0.000 0.716 170 K HN 0.301 nan 8.250 nan 0.000 0.444 171 R N -0.320 120.073 120.500 -0.178 0.000 2.317 171 R HA 0.077 4.414 4.340 -0.006 0.000 0.208 171 R C 0.800 177.119 176.300 0.032 0.000 0.914 171 R CA 0.802 56.816 56.100 -0.144 0.000 1.060 171 R CB 0.110 30.221 30.300 -0.314 0.000 1.015 171 R HN 0.136 nan 8.270 nan 0.000 0.498 172 G N 1.354 110.170 108.800 0.025 0.000 2.132 172 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.234 172 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.234 172 G C 0.371 175.292 174.900 0.036 0.000 0.989 172 G CA 0.220 45.369 45.100 0.082 0.000 0.676 172 G HN 0.333 nan 8.290 nan 0.000 0.522 173 L N -0.439 120.766 121.223 -0.030 0.000 2.127 173 L HA 0.554 4.890 4.340 -0.006 0.000 0.203 173 L C 1.216 177.950 176.870 -0.226 0.000 1.080 173 L CA 1.500 56.181 54.840 -0.266 0.000 0.768 173 L CB -0.043 41.908 42.059 -0.181 0.000 0.924 173 L HN 0.340 nan 8.230 nan 0.000 0.444 174 L N -0.119 120.996 121.223 -0.181 0.000 2.333 174 L HA 0.448 4.785 4.340 -0.006 0.000 0.269 174 L C -0.502 176.322 176.870 -0.077 0.000 1.010 174 L CA -0.641 54.119 54.840 -0.133 0.000 0.818 174 L CB 1.722 43.672 42.059 -0.182 0.000 1.306 174 L HN -0.115 nan 8.230 nan 0.000 0.430 175 K N 1.058 121.437 120.400 -0.035 0.000 2.443 175 K HA 0.234 4.550 4.320 -0.006 0.000 0.252 175 K C -1.416 175.199 176.600 0.025 0.000 0.933 175 K CA -0.681 55.603 56.287 -0.005 0.000 0.792 175 K CB 1.802 34.301 32.500 -0.002 0.000 1.185 175 K HN 0.488 nan 8.250 nan 0.000 0.425 176 D N 4.952 125.378 120.400 0.044 0.000 2.325 176 D HA 0.098 4.734 4.640 -0.006 0.000 0.251 176 D C 0.635 176.984 176.300 0.080 0.000 1.196 176 D CA -0.231 53.813 54.000 0.074 0.000 0.866 176 D CB 0.704 41.565 40.800 0.102 0.000 1.101 176 D HN 0.630 nan 8.370 nan 0.000 0.476 177 I N 0.643 121.256 120.570 0.071 0.000 3.974 177 I HA 0.126 4.292 4.170 -0.006 0.000 0.334 177 I C 1.249 177.400 176.117 0.057 0.000 1.437 177 I CA -0.499 60.841 61.300 0.067 0.000 1.113 177 I CB 0.329 38.358 38.000 0.049 0.000 1.063 177 I HN 0.037 nan 8.210 nan 0.000 0.400 178 T N 1.338 115.921 114.554 0.048 0.000 2.653 178 T HA -0.191 4.155 4.350 -0.006 0.000 0.268 178 T C 1.382 176.014 174.700 -0.113 0.000 1.035 178 T CA 2.231 64.300 62.100 -0.052 0.000 1.154 178 T CB -0.519 68.293 68.868 -0.094 0.000 0.862 178 T HN 0.423 nan 8.240 nan 0.000 0.441 179 F N 1.701 121.608 119.950 -0.071 0.000 2.365 179 F HA -0.052 4.468 4.527 -0.011 0.000 0.300 179 F C 2.706 178.469 175.800 -0.061 0.000 1.090 179 F CA 1.007 58.955 58.000 -0.088 0.000 1.408 179 F CB -0.359 38.594 39.000 -0.078 0.000 1.060 179 F HN 0.200 nan 8.300 nan 0.000 0.534 180 S N -0.224 115.544 115.700 0.114 0.000 2.561 180 S HA 0.010 4.477 4.470 -0.006 0.000 0.225 180 S C 0.656 175.262 174.600 0.010 0.000 0.977 180 S CA 0.094 58.330 58.200 0.060 0.000 0.926 180 S CB -0.923 62.306 63.200 0.048 0.000 0.769 180 S HN 0.244 nan 8.310 nan 0.000 0.533 181 I N 3.010 123.562 120.570 -0.031 0.000 2.281 181 I HA 0.317 4.483 4.170 -0.006 0.000 0.293 181 I C 0.470 176.543 176.117 -0.072 0.000 1.085 181 I CA -0.269 60.987 61.300 -0.072 0.000 1.257 181 I CB 0.380 38.314 38.000 -0.110 0.000 1.430 181 I HN 0.103 nan 8.210 nan 0.000 0.489 182 R N 4.131 124.615 120.500 -0.027 0.000 2.787 182 R HA 0.432 4.768 4.340 -0.006 0.000 0.271 182 R C -0.236 176.118 176.300 0.091 0.000 0.993 182 R CA -1.035 55.075 56.100 0.017 0.000 0.993 182 R CB 1.242 31.568 30.300 0.043 0.000 1.155 182 R HN 0.532 nan 8.270 nan 0.000 0.486 183 N N 0.166 118.908 118.700 0.070 0.000 2.290 183 N HA -0.058 4.678 4.740 -0.006 0.000 0.269 183 N C 0.258 175.796 175.510 0.047 0.000 1.295 183 N CA -0.161 52.945 53.050 0.094 0.000 0.932 183 N CB 0.271 38.762 38.487 0.007 0.000 1.128 183 N HN 0.570 nan 8.380 nan 0.000 0.532 184 E N -1.143 118.970 120.200 -0.144 0.000 2.409 184 E HA -0.060 4.287 4.350 -0.006 0.000 0.198 184 E C 0.467 176.999 176.600 -0.112 0.000 1.024 184 E CA 0.744 56.975 56.400 -0.281 0.000 0.861 184 E CB -0.084 29.406 29.700 -0.350 0.000 0.788 184 E HN 0.521 nan 8.360 nan 0.000 0.521 185 K N 0.496 120.863 120.400 -0.055 0.000 2.417 185 K HA 0.108 4.424 4.320 -0.006 0.000 0.196 185 K C -0.192 176.406 176.600 -0.004 0.000 1.023 185 K CA 0.030 56.300 56.287 -0.028 0.000 1.122 185 K CB 0.331 32.818 32.500 -0.023 0.000 0.850 185 K HN -0.068 nan 8.250 nan 0.000 0.521 186 K N 1.160 121.569 120.400 0.015 0.000 3.117 186 K HA -0.164 4.152 4.320 -0.006 0.000 0.269 186 K C -0.689 175.928 176.600 0.028 0.000 1.098 186 K CA 0.571 56.879 56.287 0.033 0.000 0.785 186 K CB -0.984 31.531 32.500 0.025 0.000 1.242 186 K HN 0.168 nan 8.250 nan 0.000 0.491 187 Q N -0.286 119.529 119.800 0.024 0.000 2.337 187 Q HA 0.376 4.713 4.340 -0.006 0.000 0.266 187 Q C -2.541 173.473 176.000 0.023 0.000 1.023 187 Q CA -2.311 53.507 55.803 0.025 0.000 0.829 187 Q CB 1.884 30.630 28.738 0.014 0.000 1.306 187 Q HN -0.101 nan 8.270 nan 0.000 0.449 188 P HA -0.040 nan 4.420 nan 0.000 0.269 188 P C 0.551 177.817 177.300 -0.057 0.000 1.217 188 P CA 0.101 63.216 63.100 0.025 0.000 0.783 188 P CB 0.569 32.398 31.700 0.215 0.000 0.898 189 V N -2.295 117.518 119.914 -0.169 0.000 3.477 189 V HA 0.499 4.615 4.120 -0.006 0.000 0.297 189 V C 0.637 176.505 176.094 -0.378 0.000 1.433 189 V CA 0.018 62.193 62.300 -0.209 0.000 1.052 189 V CB -0.558 31.161 31.823 -0.174 0.000 0.895 189 V HN 0.474 nan 8.190 nan 0.000 0.438 190 A N 1.137 123.588 122.820 -0.616 0.000 2.386 190 A HA 0.743 5.059 4.320 -0.006 0.000 0.248 190 A C -0.223 176.810 177.584 -0.919 0.000 1.082 190 A CA -0.015 51.427 52.037 -0.991 0.000 0.789 190 A CB 0.406 18.394 19.000 -1.687 0.000 1.025 190 A HN 0.538 nan 8.150 nan 0.000 0.490 191 L N -0.583 120.040 121.223 -0.999 0.000 2.257 191 L HA 0.534 4.870 4.340 -0.006 0.000 0.257 191 L C -1.297 175.185 176.870 -0.647 0.000 1.033 191 L CA -0.809 53.578 54.840 -0.755 0.000 0.835 191 L CB 1.415 43.022 42.059 -0.753 0.000 1.398 191 L HN 0.692 nan 8.230 nan 0.000 0.429 192 Y N 0.263 120.564 120.300 0.001 0.000 2.335 192 Y HA 0.638 5.183 4.550 -0.009 0.000 0.338 192 Y C 0.267 176.350 175.900 0.305 0.000 0.977 192 Y CA -0.732 57.476 58.100 0.179 0.000 1.114 192 Y CB 1.796 40.350 38.460 0.157 0.000 1.182 192 Y HN 0.481 nan 8.280 nan 0.000 0.463 193 A N 3.580 126.691 122.820 0.485 0.000 2.305 193 A HA 0.703 5.019 4.320 -0.006 0.000 0.322 193 A C -0.773 176.924 177.584 0.188 0.000 1.187 193 A CA -0.737 51.453 52.037 0.256 0.000 0.825 193 A CB 0.319 19.339 19.000 0.034 0.000 1.164 193 A HN 0.928 nan 8.150 nan 0.000 0.498 194 N N 0.023 118.799 118.700 0.127 0.000 2.258 194 N HA 0.677 5.414 4.740 -0.006 0.000 0.299 194 N C -0.870 174.678 175.510 0.063 0.000 1.047 194 N CA -0.377 52.726 53.050 0.087 0.000 0.814 194 N CB 2.287 40.815 38.487 0.069 0.000 1.413 194 N HN 0.853 nan 8.380 nan 0.000 0.478 195 A N 1.148 123.995 122.820 0.044 0.000 2.449 195 A HA 0.590 4.907 4.320 -0.006 0.000 0.302 195 A C -1.487 176.088 177.584 -0.015 0.000 1.048 195 A CA -0.566 51.487 52.037 0.026 0.000 0.708 195 A CB 1.020 20.045 19.000 0.042 0.000 1.274 195 A HN 0.591 nan 8.150 nan 0.000 0.410 196 L N 3.903 125.110 121.223 -0.027 0.000 2.312 196 L HA 0.405 4.741 4.340 -0.006 0.000 0.287 196 L C -0.741 176.067 176.870 -0.104 0.000 1.091 196 L CA -0.247 54.562 54.840 -0.053 0.000 0.846 196 L CB 0.119 42.159 42.059 -0.031 0.000 1.219 196 L HN 0.511 nan 8.230 nan 0.000 0.439 197 I N 5.005 125.470 120.570 -0.175 0.000 2.308 197 I HA 0.184 4.350 4.170 -0.006 0.000 0.293 197 I C 0.265 176.215 176.117 -0.278 0.000 1.078 197 I CA -0.051 61.041 61.300 -0.348 0.000 1.292 197 I CB 0.285 37.922 38.000 -0.605 0.000 1.423 197 I HN 0.579 nan 8.210 nan 0.000 0.493 198 N N 6.921 125.510 118.700 -0.185 0.000 2.678 198 N HA 0.151 4.887 4.740 -0.006 0.000 0.231 198 N C 0.889 176.418 175.510 0.032 0.000 1.038 198 N CA -0.176 52.842 53.050 -0.054 0.000 0.932 198 N CB 0.905 39.393 38.487 0.001 0.000 1.176 198 N HN 0.427 nan 8.380 nan 0.000 0.511 199 K N 2.356 122.783 120.400 0.045 0.000 2.026 199 K HA -0.087 4.230 4.320 -0.006 0.000 0.208 199 K C -0.972 175.916 176.600 0.481 0.000 1.048 199 K CA 1.430 57.897 56.287 0.300 0.000 0.929 199 K CB -0.471 32.208 32.500 0.298 0.000 0.713 199 K HN 0.406 nan 8.250 nan 0.000 0.439 200 P HA -0.180 nan 4.420 nan 0.000 0.216 200 P C 1.171 178.630 177.300 0.266 0.000 1.150 200 P CA 1.261 64.509 63.100 0.247 0.000 0.837 200 P CB 0.131 31.904 31.700 0.123 0.000 0.786 201 Q N -1.687 118.252 119.800 0.231 0.000 2.172 201 Q HA -0.141 4.196 4.340 -0.006 0.000 0.200 201 Q C 1.859 178.044 176.000 0.307 0.000 0.964 201 Q CA 1.341 57.285 55.803 0.235 0.000 0.855 201 Q CB -1.117 27.720 28.738 0.165 0.000 0.918 201 Q HN 0.211 nan 8.270 nan 0.000 0.444 202 W N -0.407 120.955 121.300 0.103 0.000 2.358 202 W HA -0.220 4.438 4.660 -0.003 0.000 0.303 202 W C 1.302 177.828 176.519 0.012 0.000 1.208 202 W CA 1.668 59.040 57.345 0.045 0.000 1.274 202 W CB -0.584 28.939 29.460 0.104 0.000 1.138 202 W HN 0.220 nan 8.180 nan 0.000 0.515 203 Y N 0.545 120.909 120.300 0.106 0.000 2.181 203 Y HA -0.280 4.266 4.550 -0.007 0.000 0.288 203 Y C 2.534 178.360 175.900 -0.123 0.000 1.146 203 Y CA 2.256 60.277 58.100 -0.132 0.000 1.164 203 Y CB -1.256 37.197 38.460 -0.013 0.000 0.982 203 Y HN 0.032 nan 8.280 nan 0.000 0.515 204 N N -0.604 118.179 118.700 0.138 0.000 2.223 204 N HA -0.202 4.534 4.740 -0.006 0.000 0.185 204 N C 1.279 176.771 175.510 -0.030 0.000 1.016 204 N CA 1.464 54.548 53.050 0.057 0.000 0.863 204 N CB -0.299 38.238 38.487 0.083 0.000 0.983 204 N HN 0.315 nan 8.380 nan 0.000 0.429 205 H N -0.612 118.398 119.070 -0.100 0.000 2.555 205 H HA 0.205 4.757 4.556 -0.005 0.000 0.269 205 H C 0.079 175.283 175.328 -0.206 0.000 0.988 205 H CA 0.490 56.460 56.048 -0.130 0.000 1.178 205 H CB 0.205 29.903 29.762 -0.106 0.000 1.373 205 H HN 0.151 nan 8.280 nan 0.000 0.588 206 K N 0.743 121.022 120.400 -0.201 0.000 2.319 206 K HA 0.106 4.422 4.320 -0.006 0.000 0.265 206 K C 0.614 177.105 176.600 -0.181 0.000 1.000 206 K CA 0.264 56.384 56.287 -0.277 0.000 0.943 206 K CB 0.820 33.073 32.500 -0.412 0.000 0.950 206 K HN 0.211 nan 8.250 nan 0.000 0.485 207 T N -2.214 112.240 114.554 -0.166 0.000 2.905 207 T HA 0.293 4.639 4.350 -0.006 0.000 0.283 207 T C 1.484 176.115 174.700 -0.115 0.000 1.031 207 T CA -0.925 61.104 62.100 -0.118 0.000 1.002 207 T CB 0.459 69.273 68.868 -0.090 0.000 1.200 207 T HN 0.621 nan 8.240 nan 0.000 0.560 208 I N -1.548 118.973 120.570 -0.081 0.000 2.657 208 I HA -0.025 4.141 4.170 -0.006 0.000 0.261 208 I C 1.168 177.246 176.117 -0.066 0.000 1.212 208 I CA 1.319 62.580 61.300 -0.065 0.000 1.453 208 I CB -0.682 37.293 38.000 -0.041 0.000 1.092 208 I HN 0.359 nan 8.210 nan 0.000 0.452 209 D N 1.468 121.824 120.400 -0.074 0.000 2.263 209 D HA -0.126 4.511 4.640 -0.006 0.000 0.208 209 D C 2.170 178.414 176.300 -0.093 0.000 0.971 209 D CA 1.403 55.360 54.000 -0.071 0.000 0.867 209 D CB -0.195 40.564 40.800 -0.069 0.000 0.929 209 D HN 0.386 nan 8.370 nan 0.000 0.492 210 T N 0.457 114.934 114.554 -0.128 0.000 2.867 210 T HA -0.033 4.313 4.350 -0.006 0.000 0.268 210 T C 0.916 175.551 174.700 -0.109 0.000 1.057 210 T CA 0.399 62.405 62.100 -0.156 0.000 1.136 210 T CB 0.225 68.921 68.868 -0.287 0.000 0.874 210 T HN 0.057 nan 8.240 nan 0.000 0.466 211 I N 2.937 123.462 120.570 -0.075 0.000 2.291 211 I HA 0.270 4.437 4.170 -0.006 0.000 0.292 211 I C 0.171 176.299 176.117 0.018 0.000 1.064 211 I CA 0.008 61.303 61.300 -0.008 0.000 1.269 211 I CB 0.288 38.293 38.000 0.009 0.000 1.418 211 I HN 0.007 nan 8.210 nan 0.000 0.485 212 R N 7.152 127.685 120.500 0.056 0.000 2.272 212 R HA 0.610 4.946 4.340 -0.006 0.000 0.323 212 R C -0.842 175.543 176.300 0.142 0.000 1.002 212 R CA -0.586 55.573 56.100 0.098 0.000 0.900 212 R CB 1.433 31.776 30.300 0.072 0.000 1.151 212 R HN 0.492 nan 8.270 nan 0.000 0.507 213 L N 2.192 123.476 121.223 0.103 0.000 2.325 213 L HA 0.310 4.647 4.340 -0.006 0.000 0.278 213 L C 1.458 178.371 176.870 0.071 0.000 1.023 213 L CA -0.699 54.185 54.840 0.074 0.000 0.811 213 L CB 2.047 44.128 42.059 0.036 0.000 1.249 213 L HN 0.486 nan 8.230 nan 0.000 0.431 214 Q N 1.002 120.831 119.800 0.047 0.000 2.123 214 Q HA -0.077 4.260 4.340 -0.006 0.000 0.199 214 Q C 0.427 176.435 176.000 0.013 0.000 0.966 214 Q CA 1.149 56.965 55.803 0.022 0.000 0.845 214 Q CB 0.207 28.942 28.738 -0.004 0.000 0.907 214 Q HN 0.393 nan 8.270 nan 0.000 0.439 215 K N 2.047 122.453 120.400 0.011 0.000 2.253 215 K HA 0.076 4.393 4.320 -0.006 0.000 0.277 215 K C -0.563 176.044 176.600 0.011 0.000 1.053 215 K CA -0.153 56.137 56.287 0.006 0.000 0.892 215 K CB 0.818 33.318 32.500 -0.000 0.000 1.102 215 K HN -0.054 nan 8.250 nan 0.000 0.469 216 Q N 3.349 123.156 119.800 0.012 0.000 2.274 216 Q HA -0.051 4.286 4.340 -0.006 0.000 0.280 216 Q C -1.145 174.859 176.000 0.007 0.000 1.047 216 Q CA 0.680 56.491 55.803 0.014 0.000 0.907 216 Q CB 0.616 29.362 28.738 0.014 0.000 1.171 216 Q HN 0.542 nan 8.270 nan 0.000 0.381 217 D N 3.853 124.257 120.400 0.007 0.000 2.351 217 D HA 0.116 4.753 4.640 -0.006 0.000 0.235 217 D C -0.154 176.146 176.300 0.001 0.000 1.331 217 D CA -0.278 53.723 54.000 0.002 0.000 0.959 217 D CB 0.671 41.470 40.800 -0.001 0.000 1.432 217 D HN 0.608 nan 8.370 nan 0.000 0.544 218 K N 1.162 121.562 120.400 -0.000 0.000 2.103 218 K HA -0.182 4.135 4.320 -0.006 0.000 0.207 218 K C 1.629 178.226 176.600 -0.005 0.000 1.048 218 K CA 1.691 57.977 56.287 -0.003 0.000 0.930 218 K CB 0.094 32.591 32.500 -0.004 0.000 0.716 218 K HN 0.448 nan 8.250 nan 0.000 0.444 219 N N 0.688 119.385 118.700 -0.005 0.000 2.300 219 N HA -0.187 4.549 4.740 -0.006 0.000 0.179 219 N C 1.784 177.291 175.510 -0.004 0.000 1.016 219 N CA 1.028 54.075 53.050 -0.006 0.000 0.876 219 N CB 0.027 38.510 38.487 -0.006 0.000 0.979 219 N HN 0.005 nan 8.380 nan 0.000 0.432 220 E N 0.612 120.810 120.200 -0.004 0.000 2.106 220 E HA -0.151 4.195 4.350 -0.006 0.000 0.192 220 E C 1.946 178.547 176.600 0.001 0.000 0.984 220 E CA 1.267 57.664 56.400 -0.004 0.000 0.806 220 E CB -0.165 29.531 29.700 -0.008 0.000 0.750 220 E HN 0.523 nan 8.360 nan 0.000 0.458 221 Q N 0.025 119.825 119.800 0.001 0.000 2.061 221 Q HA -0.200 4.137 4.340 -0.006 0.000 0.204 221 Q C 2.180 178.180 176.000 0.000 0.000 0.984 221 Q CA 1.726 57.531 55.803 0.003 0.000 0.846 221 Q CB -0.131 28.605 28.738 -0.003 0.000 0.902 221 Q HN 0.412 nan 8.270 nan 0.000 0.421 222 E N 0.621 120.818 120.200 -0.006 0.000 2.051 222 E HA -0.222 4.124 4.350 -0.006 0.000 0.192 222 E C 1.984 178.582 176.600 -0.002 0.000 0.991 222 E CA 1.049 57.443 56.400 -0.011 0.000 0.799 222 E CB -0.049 29.643 29.700 -0.013 0.000 0.748 222 E HN 0.186 nan 8.360 nan 0.000 0.449 223 K N 1.141 121.544 120.400 0.004 0.000 2.009 223 K HA -0.202 4.115 4.320 -0.006 0.000 0.210 223 K C 2.128 178.749 176.600 0.036 0.000 1.049 223 K CA 1.458 57.753 56.287 0.012 0.000 0.929 223 K CB -0.006 32.498 32.500 0.007 0.000 0.714 223 K HN -0.035 nan 8.250 nan 0.000 0.440 224 R N 0.279 120.810 120.500 0.052 0.000 2.092 224 R HA -0.096 4.241 4.340 -0.006 0.000 0.231 224 R C 2.418 178.808 176.300 0.149 0.000 1.119 224 R CA 0.987 57.167 56.100 0.134 0.000 0.970 224 R CB -0.354 30.015 30.300 0.115 0.000 0.864 224 R HN 0.194 nan 8.270 nan 0.000 0.440 225 L N 0.737 121.988 121.223 0.047 0.000 2.017 225 L HA -0.161 4.175 4.340 -0.006 0.000 0.208 225 L C 2.054 178.904 176.870 -0.033 0.000 1.073 225 L CA 1.595 56.419 54.840 -0.027 0.000 0.745 225 L CB -0.332 41.695 42.059 -0.053 0.000 0.894 225 L HN -0.092 nan 8.230 nan 0.000 0.432 226 V N -0.246 119.661 119.914 -0.011 0.000 2.332 226 V HA -0.323 3.794 4.120 -0.006 0.000 0.248 226 V C 2.573 178.663 176.094 -0.007 0.000 1.055 226 V CA 2.045 64.337 62.300 -0.014 0.000 1.038 226 V CB -0.720 31.099 31.823 -0.007 0.000 0.651 226 V HN 0.613 nan 8.190 nan 0.000 0.450 227 E N -0.118 120.100 120.200 0.030 0.000 2.051 227 E HA -0.262 4.085 4.350 -0.006 0.000 0.192 227 E C 2.200 178.797 176.600 -0.005 0.000 0.991 227 E CA 1.525 57.959 56.400 0.057 0.000 0.799 227 E CB -0.136 29.655 29.700 0.151 0.000 0.748 227 E HN 0.437 nan 8.360 nan 0.000 0.449 228 L N 1.479 122.647 121.223 -0.092 0.000 2.046 228 L HA -0.150 4.187 4.340 -0.006 0.000 0.208 228 L C 2.033 178.770 176.870 -0.222 0.000 1.077 228 L CA 1.847 56.470 54.840 -0.361 0.000 0.747 228 L CB -0.249 41.432 42.059 -0.630 0.000 0.896 228 L HN -0.016 nan 8.230 nan 0.000 0.432 229 K N -0.745 119.587 120.400 -0.112 0.000 2.148 229 K HA -0.065 4.251 4.320 -0.006 0.000 0.204 229 K C 2.061 178.607 176.600 -0.090 0.000 1.050 229 K CA 1.077 57.328 56.287 -0.059 0.000 0.942 229 K CB -0.301 32.185 32.500 -0.025 0.000 0.724 229 K HN 0.470 nan 8.250 nan 0.000 0.446 230 A N 1.667 124.441 122.820 -0.077 0.000 1.933 230 A HA -0.214 4.102 4.320 -0.006 0.000 0.218 230 A C 2.050 179.579 177.584 -0.090 0.000 1.175 230 A CA 1.713 53.714 52.037 -0.060 0.000 0.628 230 A CB -0.258 18.723 19.000 -0.032 0.000 0.814 230 A HN 0.090 nan 8.150 nan 0.000 0.444 231 K N -0.203 120.116 120.400 -0.134 0.000 2.031 231 K HA 0.014 4.331 4.320 -0.006 0.000 0.205 231 K C 1.961 178.397 176.600 -0.273 0.000 1.049 231 K CA 1.539 57.730 56.287 -0.161 0.000 0.939 231 K CB -0.986 31.424 32.500 -0.149 0.000 0.717 231 K HN 0.286 nan 8.250 nan 0.000 0.438 232 G N 0.933 109.428 108.800 -0.507 0.000 2.469 232 G HA2 -0.349 3.607 3.960 -0.006 0.000 0.220 232 G HA3 -0.349 3.607 3.960 -0.006 0.000 0.220 232 G C 1.493 176.250 174.900 -0.237 0.000 1.136 232 G CA 1.219 45.847 45.100 -0.785 0.000 0.759 232 G HN 0.426 nan 8.290 nan 0.000 0.562 233 K N 0.482 120.812 120.400 -0.117 0.000 2.280 233 K HA -0.107 4.209 4.320 -0.006 0.000 0.202 233 K C 2.393 178.980 176.600 -0.023 0.000 1.047 233 K CA 1.662 57.932 56.287 -0.028 0.000 0.942 233 K CB -0.185 32.304 32.500 -0.019 0.000 0.739 233 K HN 0.473 nan 8.250 nan 0.000 0.457 234 T N -1.594 112.930 114.554 -0.049 0.000 3.107 234 T HA 0.182 4.528 4.350 -0.006 0.000 0.249 234 T C 0.812 175.504 174.700 -0.013 0.000 1.096 234 T CA -0.299 61.785 62.100 -0.027 0.000 1.012 234 T CB -0.088 68.762 68.868 -0.031 0.000 0.977 234 T HN -0.023 nan 8.240 nan 0.000 0.527 235 L N 1.801 123.018 121.223 -0.011 0.000 2.469 235 L HA 0.474 4.810 4.340 -0.006 0.000 0.253 235 L C 0.939 177.832 176.870 0.039 0.000 1.143 235 L CA -1.219 53.635 54.840 0.022 0.000 0.804 235 L CB 0.464 42.552 42.059 0.049 0.000 1.214 235 L HN 0.328 nan 8.230 nan 0.000 0.476 236 E N 0.090 120.315 120.200 0.041 0.000 2.314 236 E HA 0.262 4.609 4.350 -0.006 0.000 0.262 236 E C -1.123 175.479 176.600 0.004 0.000 1.093 236 E CA -0.426 55.986 56.400 0.021 0.000 0.908 236 E CB 1.361 31.070 29.700 0.016 0.000 1.091 236 E HN 0.406 nan 8.360 nan 0.000 0.425 237 T N 1.123 115.669 114.554 -0.012 0.000 2.807 237 T HA 0.461 4.808 4.350 -0.006 0.000 0.279 237 T C -0.933 173.738 174.700 -0.049 0.000 0.993 237 T CA -0.616 61.461 62.100 -0.039 0.000 0.970 237 T CB 1.126 69.981 68.868 -0.022 0.000 0.950 237 T HN 0.424 nan 8.240 nan 0.000 0.441 238 S N 2.445 118.095 115.700 -0.084 0.000 2.571 238 S HA 0.524 4.990 4.470 -0.006 0.000 0.284 238 S C -1.114 173.444 174.600 -0.071 0.000 1.128 238 S CA -0.714 57.446 58.200 -0.067 0.000 0.970 238 S CB 1.539 64.697 63.200 -0.070 0.000 1.039 238 S HN 0.596 nan 8.310 nan 0.000 0.485 239 L N 4.199 125.398 121.223 -0.041 0.000 2.265 239 L HA 0.517 4.854 4.340 -0.006 0.000 0.288 239 L C 0.533 177.395 176.870 -0.013 0.000 1.058 239 L CA 0.110 54.932 54.840 -0.029 0.000 0.809 239 L CB 0.716 42.764 42.059 -0.019 0.000 1.179 239 L HN 0.786 nan 8.230 nan 0.000 0.429 240 S N 3.307 119.006 115.700 -0.002 0.000 2.600 240 S HA 0.376 4.843 4.470 -0.006 0.000 0.265 240 S C 0.031 174.664 174.600 0.054 0.000 1.325 240 S CA -0.587 57.632 58.200 0.031 0.000 1.002 240 S CB 0.792 64.021 63.200 0.048 0.000 0.921 240 S HN 0.707 nan 8.310 nan 0.000 0.554 241 N N 0.440 119.191 118.700 0.086 0.000 2.675 241 N HA 0.355 5.091 4.740 -0.006 0.000 0.254 241 N C -1.938 173.707 175.510 0.225 0.000 1.224 241 N CA -0.377 52.748 53.050 0.124 0.000 0.777 241 N CB 1.242 39.749 38.487 0.034 0.000 1.256 241 N HN 0.495 nan 8.380 nan 0.000 0.531 242 V N 4.093 124.166 119.914 0.265 0.000 2.334 242 V HA 0.514 4.630 4.120 -0.006 0.000 0.281 242 V C -2.049 174.233 176.094 0.314 0.000 1.016 242 V CA -1.767 60.683 62.300 0.250 0.000 0.832 242 V CB 1.422 33.350 31.823 0.176 0.000 0.999 242 V HN 0.452 nan 8.190 nan 0.000 0.439 243 P HA 0.260 nan 4.420 nan 0.000 0.269 243 P C -1.287 176.045 177.300 0.054 0.000 1.209 243 P CA 0.171 63.325 63.100 0.090 0.000 0.776 243 P CB 0.205 31.977 31.700 0.120 0.000 0.876 244 Y N -0.276 119.860 120.300 -0.272 0.000 2.544 244 Y HA 0.631 5.177 4.550 -0.007 0.000 0.342 244 Y C -1.236 174.459 175.900 -0.343 0.000 1.062 244 Y CA -1.513 56.432 58.100 -0.258 0.000 1.023 244 Y CB 0.841 39.181 38.460 -0.201 0.000 1.308 244 Y HN 0.100 nan 8.280 nan 0.000 0.457 245 I N 5.770 126.183 120.570 -0.262 0.000 2.337 245 I HA 0.298 4.464 4.170 -0.006 0.000 0.291 245 I C -2.177 173.819 176.117 -0.201 0.000 1.046 245 I CA -2.001 59.104 61.300 -0.325 0.000 1.324 245 I CB 1.247 39.090 38.000 -0.261 0.000 1.409 245 I HN 0.415 nan 8.210 nan 0.000 0.494 246 P HA 0.097 nan 4.420 nan 0.000 0.277 246 P C 0.310 177.632 177.300 0.036 0.000 1.240 246 P CA -0.253 62.790 63.100 -0.095 0.000 0.798 246 P CB 0.734 32.355 31.700 -0.132 0.000 0.979 247 F N 0.563 120.594 119.950 0.134 0.000 2.269 247 F HA -0.132 4.392 4.527 -0.006 0.000 0.301 247 F C 2.503 178.416 175.800 0.189 0.000 1.082 247 F CA 1.813 59.945 58.000 0.220 0.000 1.360 247 F CB -2.134 36.987 39.000 0.203 0.000 1.041 247 F HN 0.313 nan 8.300 nan 0.000 0.512 248 T N -2.358 112.353 114.554 0.262 0.000 2.929 248 T HA -0.076 4.271 4.350 -0.006 0.000 0.271 248 T C 2.049 176.809 174.700 0.100 0.000 1.085 248 T CA 1.083 63.278 62.100 0.158 0.000 1.125 248 T CB -0.516 68.404 68.868 0.086 0.000 0.874 248 T HN 0.193 nan 8.240 nan 0.000 0.494 249 A N 1.183 124.035 122.820 0.053 0.000 1.901 249 A HA 0.460 4.777 4.320 -0.006 0.000 0.210 249 A C 2.296 179.844 177.584 -0.061 0.000 1.208 249 A CA 0.316 52.338 52.037 -0.025 0.000 0.644 249 A CB -0.573 18.368 19.000 -0.098 0.000 0.863 249 A HN 0.454 nan 8.150 nan 0.000 0.454 250 L N -1.764 119.410 121.223 -0.082 0.000 2.275 250 L HA -0.023 4.314 4.340 -0.006 0.000 0.215 250 L C 0.601 177.161 176.870 -0.517 0.000 1.119 250 L CA 0.892 55.515 54.840 -0.361 0.000 0.790 250 L CB -0.151 41.677 42.059 -0.386 0.000 0.919 250 L HN 0.396 nan 8.230 nan 0.000 0.443 251 F N -0.997 119.018 119.950 0.108 0.000 2.841 251 F HA 0.154 4.678 4.527 -0.005 0.000 0.358 251 F C 1.133 176.968 175.800 0.058 0.000 1.261 251 F CA -0.881 57.173 58.000 0.089 0.000 1.233 251 F CB 0.011 39.041 39.000 0.050 0.000 1.008 251 F HN -0.141 nan 8.300 nan 0.000 0.507 252 S N -0.490 115.286 115.700 0.127 0.000 2.558 252 S HA 0.058 4.524 4.470 -0.006 0.000 0.291 252 S C 0.698 175.351 174.600 0.088 0.000 1.306 252 S CA -0.191 58.062 58.200 0.089 0.000 1.056 252 S CB 0.541 63.764 63.200 0.040 0.000 0.836 252 S HN 0.501 nan 8.310 nan 0.000 0.504 253 E N 0.272 120.516 120.200 0.073 0.000 2.883 253 E HA -0.269 4.078 4.350 -0.006 0.000 0.271 253 E C 0.287 176.934 176.600 0.078 0.000 1.049 253 E CA 0.951 57.388 56.400 0.061 0.000 0.817 253 E CB -2.266 27.461 29.700 0.045 0.000 1.407 253 E HN 0.919 nan 8.360 nan 0.000 0.434 254 N N -0.957 117.810 118.700 0.111 0.000 2.725 254 N HA -0.253 4.484 4.740 -0.006 0.000 0.249 254 N C -0.950 174.649 175.510 0.149 0.000 1.103 254 N CA 2.015 55.136 53.050 0.119 0.000 0.707 254 N CB -0.396 38.124 38.487 0.054 0.000 1.043 254 N HN 0.689 nan 8.380 nan 0.000 0.553 255 K N -2.055 118.456 120.400 0.184 0.000 2.477 255 K HA 0.703 5.020 4.320 -0.006 0.000 0.255 255 K C -3.207 173.497 176.600 0.175 0.000 0.952 255 K CA -2.172 54.218 56.287 0.171 0.000 0.826 255 K CB 2.112 34.667 32.500 0.091 0.000 1.331 255 K HN -0.218 nan 8.250 nan 0.000 0.437 256 P HA -0.018 nan 4.420 nan 0.000 0.267 256 P C -0.982 176.338 177.300 0.034 0.000 1.205 256 P CA -0.235 62.842 63.100 -0.039 0.000 0.765 256 P CB 0.353 32.011 31.700 -0.068 0.000 0.828 257 N N 3.813 122.530 118.700 0.030 0.000 2.508 257 N HA 0.059 4.795 4.740 -0.006 0.000 0.253 257 N C 0.974 176.595 175.510 0.184 0.000 1.145 257 N CA 0.049 53.130 53.050 0.051 0.000 0.973 257 N CB 0.026 38.474 38.487 -0.064 0.000 1.305 257 N HN 0.347 nan 8.380 nan 0.000 0.506 258 L N 1.778 123.108 121.223 0.177 0.000 2.191 258 L HA -0.163 4.174 4.340 -0.006 0.000 0.212 258 L C 2.000 178.988 176.870 0.196 0.000 1.103 258 L CA 0.802 55.767 54.840 0.207 0.000 0.769 258 L CB -0.505 41.634 42.059 0.133 0.000 0.908 258 L HN 0.581 nan 8.230 nan 0.000 0.438 259 H N 0.597 119.707 119.070 0.067 0.000 2.353 259 H HA -0.135 4.418 4.556 -0.004 0.000 0.300 259 H C 2.167 177.507 175.328 0.020 0.000 1.090 259 H CA 1.708 57.777 56.048 0.036 0.000 1.327 259 H CB 0.050 29.815 29.762 0.004 0.000 1.383 259 H HN 0.147 nan 8.280 nan 0.000 0.508 260 L N -1.148 120.051 121.223 -0.041 0.000 2.005 260 L HA -0.128 4.208 4.340 -0.006 0.000 0.207 260 L C 2.150 178.919 176.870 -0.168 0.000 1.072 260 L CA 1.067 55.794 54.840 -0.187 0.000 0.744 260 L CB -0.538 41.352 42.059 -0.283 0.000 0.895 260 L HN 0.236 nan 8.230 nan 0.000 0.433 261 F N 0.715 120.635 119.950 -0.049 0.000 2.161 261 F HA -0.269 4.255 4.527 -0.006 0.000 0.300 261 F C 2.986 178.880 175.800 0.156 0.000 1.089 261 F CA 1.687 59.686 58.000 -0.001 0.000 1.282 261 F CB -0.833 38.138 39.000 -0.048 0.000 1.010 261 F HN 0.180 nan 8.300 nan 0.000 0.485 262 S N -0.626 115.259 115.700 0.308 0.000 2.474 262 S HA -0.195 4.272 4.470 -0.006 0.000 0.235 262 S C 1.553 176.235 174.600 0.135 0.000 0.997 262 S CA 0.930 59.296 58.200 0.277 0.000 0.949 262 S CB -0.547 62.695 63.200 0.071 0.000 0.766 262 S HN 0.565 nan 8.310 nan 0.000 0.517 263 Q N 0.168 120.000 119.800 0.053 0.000 2.360 263 Q HA 0.363 4.700 4.340 -0.006 0.000 0.202 263 Q C -0.181 175.876 176.000 0.095 0.000 0.915 263 Q CA 0.008 55.812 55.803 0.002 0.000 0.943 263 Q CB 0.077 28.757 28.738 -0.097 0.000 1.064 263 Q HN 0.616 nan 8.270 nan 0.000 0.511 264 I N 3.400 124.100 120.570 0.217 0.000 2.436 264 I HA 0.113 4.280 4.170 -0.006 0.000 0.289 264 I C -2.167 174.191 176.117 0.402 0.000 1.083 264 I CA -2.072 59.374 61.300 0.242 0.000 1.372 264 I CB 0.505 38.634 38.000 0.215 0.000 1.408 264 I HN -0.144 nan 8.210 nan 0.000 0.516 265 P HA 0.098 nan 4.420 nan 0.000 0.278 265 P C -0.620 176.897 177.300 0.363 0.000 1.238 265 P CA -0.531 62.722 63.100 0.255 0.000 0.794 265 P CB 0.484 32.267 31.700 0.139 0.000 0.955 266 N N 1.583 120.524 118.700 0.402 0.000 2.412 266 N HA 0.207 4.943 4.740 -0.006 0.000 0.258 266 N C 1.348 176.992 175.510 0.224 0.000 1.236 266 N CA 1.974 55.267 53.050 0.403 0.000 0.882 266 N CB -0.401 38.277 38.487 0.319 0.000 1.066 266 N HN 0.718 nan 8.380 nan 0.000 0.465 267 G N 1.089 110.011 108.800 0.204 0.000 2.159 267 G HA2 -0.188 3.768 3.960 -0.006 0.000 0.256 267 G HA3 -0.188 3.768 3.960 -0.006 0.000 0.256 267 G C 0.281 175.326 174.900 0.243 0.000 0.977 267 G CA 0.306 45.494 45.100 0.147 0.000 0.652 267 G HN 0.941 nan 8.290 nan 0.000 0.531 268 A N -0.581 122.391 122.820 0.252 0.000 2.366 268 A HA 0.669 4.986 4.320 -0.006 0.000 0.249 268 A C 0.626 178.390 177.584 0.301 0.000 1.084 268 A CA 0.432 52.611 52.037 0.236 0.000 0.794 268 A CB 0.878 19.987 19.000 0.182 0.000 1.034 268 A HN 1.150 nan 8.150 nan 0.000 0.491 269 V N 2.336 122.382 119.914 0.220 0.000 2.383 269 V HA 0.283 4.400 4.120 -0.006 0.000 0.275 269 V C -0.072 176.080 176.094 0.097 0.000 1.036 269 V CA 0.081 62.451 62.300 0.116 0.000 0.889 269 V CB 0.768 32.674 31.823 0.138 0.000 0.985 269 V HN 0.611 nan 8.190 nan 0.000 0.459 270 I N 4.927 125.546 120.570 0.082 0.000 2.339 270 I HA 0.430 4.596 4.170 -0.006 0.000 0.290 270 I C 0.101 176.244 176.117 0.044 0.000 0.994 270 I CA -0.300 61.033 61.300 0.055 0.000 1.191 270 I CB 1.443 39.434 38.000 -0.013 0.000 1.343 270 I HN 0.614 nan 8.210 nan 0.000 0.458 271 E N 6.160 126.377 120.200 0.028 0.000 2.179 271 E HA 0.484 4.831 4.350 -0.006 0.000 0.275 271 E C -0.929 175.684 176.600 0.021 0.000 0.945 271 E CA -0.875 55.544 56.400 0.032 0.000 0.792 271 E CB 2.381 32.114 29.700 0.056 0.000 1.125 271 E HN 0.325 nan 8.360 nan 0.000 0.397 272 I N 3.804 124.409 120.570 0.058 0.000 2.325 272 I HA 0.232 4.399 4.170 -0.006 0.000 0.291 272 I C -0.254 175.837 176.117 -0.043 0.000 1.019 272 I CA -0.564 60.765 61.300 0.049 0.000 1.302 272 I CB 0.375 38.488 38.000 0.189 0.000 1.401 272 I HN 0.412 nan 8.210 nan 0.000 0.485 273 I N 7.060 127.535 120.570 -0.159 0.000 2.404 273 I HA 0.388 4.555 4.170 -0.006 0.000 0.293 273 I C 0.391 176.273 176.117 -0.391 0.000 0.992 273 I CA -0.638 60.505 61.300 -0.262 0.000 1.149 273 I CB 1.254 39.039 38.000 -0.358 0.000 1.315 273 I HN 0.405 nan 8.210 nan 0.000 0.446 274 R N 6.838 127.142 120.500 -0.326 0.000 2.363 274 R HA 0.311 4.647 4.340 -0.006 0.000 0.297 274 R C -1.944 174.246 176.300 -0.184 0.000 1.208 274 R CA -1.355 54.531 56.100 -0.356 0.000 1.121 274 R CB 1.555 31.491 30.300 -0.607 0.000 1.124 274 R HN 0.303 nan 8.270 nan 0.000 0.561 275 P HA -0.100 nan 4.420 nan 0.000 0.218 275 P C -0.430 176.873 177.300 0.005 0.000 1.149 275 P CA 1.132 64.148 63.100 -0.139 0.000 0.817 275 P CB 0.276 31.868 31.700 -0.181 0.000 0.785 276 N N -1.412 117.305 118.700 0.028 0.000 2.844 276 N HA 0.144 4.880 4.740 -0.006 0.000 0.268 276 N C -1.570 174.056 175.510 0.192 0.000 1.574 276 N CA -0.437 52.668 53.050 0.091 0.000 0.838 276 N CB 0.197 38.720 38.487 0.060 0.000 1.177 276 N HN 0.014 nan 8.380 nan 0.000 0.495 277 W N 2.350 123.639 121.300 -0.019 0.000 2.394 277 W HA 0.316 4.972 4.660 -0.007 0.000 0.312 277 W C -0.740 175.779 176.519 -0.001 0.000 0.981 277 W CA -1.256 56.083 57.345 -0.010 0.000 1.519 277 W CB 0.279 29.732 29.460 -0.012 0.000 1.304 277 W HN 0.170 nan 8.180 nan 0.000 0.412 278 D N 4.831 125.276 120.400 0.076 0.000 2.468 278 D HA 0.153 4.790 4.640 -0.006 0.000 0.218 278 D C 0.351 176.550 176.300 -0.168 0.000 1.155 278 D CA 0.082 54.058 54.000 -0.040 0.000 0.924 278 D CB 0.444 41.250 40.800 0.010 0.000 1.029 278 D HN 0.458 nan 8.370 nan 0.000 0.515 279 L N 3.586 124.640 121.223 -0.283 0.000 2.791 279 L HA 0.273 4.609 4.340 -0.006 0.000 0.239 279 L C 2.137 178.876 176.870 -0.219 0.000 1.203 279 L CA -0.292 54.351 54.840 -0.329 0.000 1.002 279 L CB 0.193 41.934 42.059 -0.531 0.000 1.295 279 L HN 0.132 nan 8.230 nan 0.000 0.504 280 R N 0.033 120.439 120.500 -0.156 0.000 2.081 280 R HA -0.170 4.166 4.340 -0.006 0.000 0.235 280 R C 2.180 178.372 176.300 -0.180 0.000 1.131 280 R CA 1.186 57.195 56.100 -0.151 0.000 0.960 280 R CB -0.075 30.183 30.300 -0.070 0.000 0.856 280 R HN 0.345 nan 8.270 nan 0.000 0.436 281 Q N 0.802 120.555 119.800 -0.079 0.000 2.167 281 Q HA -0.171 4.165 4.340 -0.006 0.000 0.202 281 Q C 1.646 177.654 176.000 0.015 0.000 0.970 281 Q CA 1.693 57.505 55.803 0.016 0.000 0.855 281 Q CB 0.301 29.053 28.738 0.022 0.000 0.911 281 Q HN 0.386 nan 8.270 nan 0.000 0.438 282 Q N -0.177 119.574 119.800 -0.083 0.000 2.134 282 Q HA 0.067 4.403 4.340 -0.006 0.000 0.195 282 Q C 1.906 177.856 176.000 -0.084 0.000 0.958 282 Q CA 1.415 57.183 55.803 -0.058 0.000 0.840 282 Q CB 0.220 28.904 28.738 -0.090 0.000 0.918 282 Q HN 0.559 nan 8.270 nan 0.000 0.467 283 I N -6.138 114.307 120.570 -0.208 0.000 4.240 283 I HA 0.553 4.720 4.170 -0.006 0.000 0.331 283 I C 0.824 176.758 176.117 -0.305 0.000 1.381 283 I CA 0.424 61.636 61.300 -0.147 0.000 1.136 283 I CB 1.066 39.083 38.000 0.027 0.000 1.137 283 I HN 0.228 nan 8.210 nan 0.000 0.411 284 G N 1.361 109.710 108.800 -0.752 0.000 2.176 284 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.232 284 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.232 284 G C 0.201 175.001 174.900 -0.166 0.000 0.986 284 G CA 0.260 44.895 45.100 -0.774 0.000 0.643 284 G HN 0.664 nan 8.290 nan 0.000 0.522 285 T N -0.201 114.296 114.554 -0.095 0.000 2.889 285 T HA 0.502 4.848 4.350 -0.006 0.000 0.315 285 T C -0.378 174.269 174.700 -0.089 0.000 1.291 285 T CA -0.090 61.981 62.100 -0.049 0.000 1.028 285 T CB 1.466 70.328 68.868 -0.010 0.000 1.235 285 T HN 0.288 nan 8.240 nan 0.000 0.491 286 E N 1.277 121.432 120.200 -0.076 0.000 2.422 286 E HA 0.399 4.745 4.350 -0.006 0.000 0.260 286 E C -0.750 175.824 176.600 -0.043 0.000 1.108 286 E CA -0.306 56.057 56.400 -0.062 0.000 0.943 286 E CB 0.683 30.371 29.700 -0.020 0.000 0.961 286 E HN 0.293 nan 8.360 nan 0.000 0.443 287 L N 1.195 122.425 121.223 0.011 0.000 2.409 287 L HA 0.246 4.582 4.340 -0.006 0.000 0.255 287 L C -0.762 176.283 176.870 0.293 0.000 1.027 287 L CA -0.183 54.734 54.840 0.128 0.000 0.834 287 L CB 2.071 44.164 42.059 0.057 0.000 1.426 287 L HN 0.580 nan 8.230 nan 0.000 0.411 288 D N 0.356 120.923 120.400 0.278 0.000 2.448 288 D HA 0.245 4.881 4.640 -0.006 0.000 0.256 288 D C -0.027 176.365 176.300 0.153 0.000 1.108 288 D CA 0.565 54.682 54.000 0.196 0.000 0.848 288 D CB 0.637 41.505 40.800 0.114 0.000 1.281 288 D HN 0.279 nan 8.370 nan 0.000 0.509 289 I N 1.196 121.895 120.570 0.216 0.000 2.499 289 I HA 0.257 4.423 4.170 -0.006 0.000 0.288 289 I C 0.285 176.532 176.117 0.217 0.000 1.048 289 I CA -0.542 60.843 61.300 0.142 0.000 1.062 289 I CB 2.393 40.464 38.000 0.118 0.000 1.238 289 I HN -0.064 nan 8.210 nan 0.000 0.426 290 S N 3.270 119.052 115.700 0.137 0.000 2.520 290 S HA 0.251 4.717 4.470 -0.006 0.000 0.219 290 S C 0.226 174.988 174.600 0.269 0.000 1.028 290 S CA -0.004 58.316 58.200 0.200 0.000 0.921 290 S CB 0.252 63.377 63.200 -0.127 0.000 0.844 290 S HN 0.781 nan 8.310 nan 0.000 0.495 291 H N -0.173 118.958 119.070 0.101 0.000 2.987 291 H HA 0.573 5.126 4.556 -0.004 0.000 0.316 291 H C -2.143 173.264 175.328 0.130 0.000 1.380 291 H CA -0.697 55.429 56.048 0.131 0.000 1.160 291 H CB 1.686 31.576 29.762 0.213 0.000 1.865 291 H HN 0.346 nan 8.280 nan 0.000 0.521 292 L N 0.357 121.319 121.223 -0.435 0.000 2.720 292 L HA 0.913 5.250 4.340 -0.006 0.000 0.261 292 L C -1.031 175.552 176.870 -0.478 0.000 1.046 292 L CA -0.352 54.315 54.840 -0.288 0.000 0.886 292 L CB 2.027 43.948 42.059 -0.230 0.000 1.493 292 L HN 0.827 nan 8.230 nan 0.000 0.407 293 G N -0.241 108.404 108.800 -0.257 0.000 2.427 293 G HA2 0.532 4.489 3.960 -0.006 0.000 0.306 293 G HA3 0.532 4.489 3.960 -0.006 0.000 0.306 293 G C -2.255 172.467 174.900 -0.297 0.000 1.280 293 G CA -0.715 44.123 45.100 -0.436 0.000 0.837 293 G HN 0.501 nan 8.290 nan 0.000 0.482 294 F N 0.879 120.878 119.950 0.082 0.000 2.458 294 F HA 0.728 5.248 4.527 -0.011 0.000 0.330 294 F C 0.826 176.751 175.800 0.209 0.000 1.082 294 F CA -0.414 57.666 58.000 0.134 0.000 0.995 294 F CB 2.297 41.336 39.000 0.066 0.000 1.170 294 F HN 0.618 nan 8.300 nan 0.000 0.478 295 A N 4.235 127.278 122.820 0.372 0.000 2.309 295 A HA 0.673 4.990 4.320 -0.006 0.000 0.290 295 A C -0.756 176.942 177.584 0.190 0.000 1.206 295 A CA -0.297 51.871 52.037 0.218 0.000 0.850 295 A CB -0.246 18.843 19.000 0.148 0.000 1.118 295 A HN 0.537 nan 8.150 nan 0.000 0.523 296 I N 2.303 122.948 120.570 0.125 0.000 2.478 296 I HA 0.218 4.385 4.170 -0.006 0.000 0.287 296 I C -1.164 175.028 176.117 0.126 0.000 1.042 296 I CA -0.567 60.825 61.300 0.153 0.000 1.067 296 I CB 1.353 39.444 38.000 0.151 0.000 1.233 296 I HN 0.786 nan 8.210 nan 0.000 0.431 297 W N 7.249 128.651 121.300 0.170 0.000 2.322 297 W HA 0.567 5.221 4.660 -0.010 0.000 0.307 297 W C -0.046 176.575 176.519 0.171 0.000 1.220 297 W CA -0.141 57.307 57.345 0.171 0.000 1.210 297 W CB 0.944 30.464 29.460 0.101 0.000 1.223 297 W HN 0.231 nan 8.180 nan 0.000 0.511 298 I N 4.258 125.105 120.570 0.461 0.000 2.500 298 I HA 0.095 4.262 4.170 -0.006 0.000 0.286 298 I C 0.025 176.334 176.117 0.320 0.000 1.063 298 I CA -1.079 60.397 61.300 0.294 0.000 1.062 298 I CB 1.726 39.785 38.000 0.098 0.000 1.223 298 I HN 0.508 nan 8.210 nan 0.000 0.435 299 N N 4.297 123.128 118.700 0.218 0.000 2.740 299 N HA -0.274 4.463 4.740 -0.006 0.000 0.248 299 N C 0.342 175.983 175.510 0.218 0.000 1.062 299 N CA 1.170 54.327 53.050 0.179 0.000 0.704 299 N CB -0.872 37.704 38.487 0.148 0.000 0.968 299 N HN 0.828 nan 8.380 nan 0.000 0.547 300 N N -1.084 117.784 118.700 0.279 0.000 2.741 300 N HA -0.265 4.472 4.740 -0.006 0.000 0.250 300 N C -0.905 174.862 175.510 0.429 0.000 1.115 300 N CA 1.734 54.975 53.050 0.320 0.000 0.724 300 N CB -0.646 37.929 38.487 0.147 0.000 1.090 300 N HN 0.829 nan 8.380 nan 0.000 0.558 301 E N -0.234 120.206 120.200 0.399 0.000 2.266 301 E HA 0.479 4.825 4.350 -0.006 0.000 0.268 301 E C -1.317 175.127 176.600 -0.259 0.000 0.879 301 E CA -0.967 55.471 56.400 0.063 0.000 0.762 301 E CB 0.944 30.629 29.700 -0.024 0.000 1.199 301 E HN 0.174 nan 8.360 nan 0.000 0.422 302 L N 4.770 125.507 121.223 -0.810 0.000 2.275 302 L HA 0.496 4.833 4.340 -0.006 0.000 0.288 302 L C -1.697 174.680 176.870 -0.823 0.000 1.046 302 L CA 0.036 54.228 54.840 -1.081 0.000 0.805 302 L CB 0.336 41.555 42.059 -1.400 0.000 1.193 302 L HN 0.477 nan 8.230 nan 0.000 0.426 303 F N 4.666 124.447 119.950 -0.283 0.000 2.507 303 F HA 0.437 4.959 4.527 -0.008 0.000 0.327 303 F C -0.471 175.344 175.800 0.025 0.000 1.068 303 F CA -0.428 57.513 58.000 -0.097 0.000 0.965 303 F CB 1.503 40.468 39.000 -0.058 0.000 1.192 303 F HN 0.322 nan 8.300 nan 0.000 0.476 304 F N 3.541 123.512 119.950 0.035 0.000 2.332 304 F HA 0.461 4.983 4.527 -0.008 0.000 0.368 304 F C -0.175 175.630 175.800 0.007 0.000 1.110 304 F CA -1.270 56.705 58.000 -0.043 0.000 1.087 304 F CB 0.536 39.406 39.000 -0.216 0.000 1.235 304 F HN 0.375 nan 8.300 nan 0.000 0.470 305 R N 5.561 126.058 120.500 -0.004 0.000 2.229 305 R HA 0.532 4.868 4.340 -0.006 0.000 0.332 305 R C -1.342 174.858 176.300 -0.166 0.000 0.989 305 R CA -0.303 55.776 56.100 -0.035 0.000 0.842 305 R CB 0.604 31.011 30.300 0.178 0.000 1.119 305 R HN 0.790 nan 8.270 nan 0.000 0.456 306 Q N 2.502 122.092 119.800 -0.352 0.000 2.575 306 Q HA 0.479 4.815 4.340 -0.006 0.000 0.290 306 Q C -1.655 174.119 176.000 -0.377 0.000 0.963 306 Q CA -0.950 54.611 55.803 -0.403 0.000 0.783 306 Q CB 1.297 29.580 28.738 -0.759 0.000 1.467 306 Q HN 0.532 nan 8.270 nan 0.000 0.402 307 A N 0.842 123.496 122.820 -0.276 0.000 2.310 307 A HA 0.595 4.912 4.320 -0.006 0.000 0.300 307 A C -0.364 177.342 177.584 0.203 0.000 1.269 307 A CA -0.204 51.801 52.037 -0.054 0.000 0.909 307 A CB 0.142 19.181 19.000 0.065 0.000 1.144 307 A HN 0.541 nan 8.150 nan 0.000 0.540 308 S N 2.154 117.912 115.700 0.097 0.000 2.456 308 S HA 0.356 4.822 4.470 -0.006 0.000 0.316 308 S C 1.343 175.721 174.600 -0.369 0.000 1.089 308 S CA -0.029 58.152 58.200 -0.032 0.000 1.101 308 S CB 0.838 64.116 63.200 0.131 0.000 0.995 308 S HN 1.258 nan 8.310 nan 0.000 0.468 309 S N 4.164 119.373 115.700 -0.818 0.000 2.423 309 S HA -0.166 4.300 4.470 -0.006 0.000 0.231 309 S C 1.679 176.017 174.600 -0.438 0.000 1.014 309 S CA 1.018 58.572 58.200 -1.078 0.000 0.965 309 S CB -0.478 62.191 63.200 -0.884 0.000 0.785 309 S HN 0.840 nan 8.310 nan 0.000 0.495 310 Q N -0.229 119.399 119.800 -0.288 0.000 2.083 310 Q HA -0.090 4.246 4.340 -0.006 0.000 0.198 310 Q C 1.417 177.233 176.000 -0.306 0.000 0.969 310 Q CA 1.381 57.023 55.803 -0.269 0.000 0.838 310 Q CB -0.194 28.381 28.738 -0.271 0.000 0.900 310 Q HN 0.767 nan 8.270 nan 0.000 0.436 311 Y N -1.005 119.235 120.300 -0.099 0.000 2.517 311 Y HA 0.188 4.735 4.550 -0.006 0.000 0.281 311 Y C 1.538 177.413 175.900 -0.043 0.000 1.125 311 Y CA 0.762 58.829 58.100 -0.054 0.000 1.283 311 Y CB 0.557 38.998 38.460 -0.033 0.000 1.042 311 Y HN 0.369 nan 8.280 nan 0.000 0.547 312 G N 0.783 109.612 108.800 0.048 0.000 2.143 312 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.248 312 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.248 312 G C 0.082 175.079 174.900 0.162 0.000 0.991 312 G CA 0.595 45.744 45.100 0.081 0.000 0.689 312 G HN 0.492 nan 8.290 nan 0.000 0.522 313 K N -2.313 118.181 120.400 0.157 0.000 2.672 313 K HA 0.614 4.930 4.320 -0.006 0.000 0.295 313 K C -0.713 175.918 176.600 0.051 0.000 1.042 313 K CA -1.014 55.351 56.287 0.130 0.000 0.869 313 K CB 1.002 33.553 32.500 0.084 0.000 1.541 313 K HN 0.324 nan 8.250 nan 0.000 0.396 314 V N 1.972 121.869 119.914 -0.029 0.000 2.479 314 V HA 0.236 4.352 4.120 -0.006 0.000 0.281 314 V C 0.198 176.187 176.094 -0.176 0.000 1.031 314 V CA -0.146 62.017 62.300 -0.227 0.000 1.038 314 V CB 0.383 31.967 31.823 -0.397 0.000 0.981 314 V HN 0.548 nan 8.190 nan 0.000 0.478 315 V N 1.785 121.570 119.914 -0.215 0.000 3.102 315 V HA 0.736 4.852 4.120 -0.006 0.000 0.312 315 V C -0.985 174.985 176.094 -0.206 0.000 1.135 315 V CA -1.054 61.109 62.300 -0.227 0.000 1.022 315 V CB 2.549 34.151 31.823 -0.369 0.000 1.056 315 V HN 0.581 nan 8.190 nan 0.000 0.436 316 D N 1.916 122.209 120.400 -0.177 0.000 2.233 316 D HA 0.650 5.287 4.640 -0.006 0.000 0.240 316 D C -0.249 176.047 176.300 -0.007 0.000 1.074 316 D CA 0.141 54.086 54.000 -0.091 0.000 0.838 316 D CB 1.746 42.419 40.800 -0.212 0.000 1.124 316 D HN 1.024 nan 8.370 nan 0.000 0.475 317 V N -0.196 119.799 119.914 0.136 0.000 2.823 317 V HA 0.579 4.695 4.120 -0.006 0.000 0.312 317 V C 0.234 176.485 176.094 0.261 0.000 1.072 317 V CA -1.060 61.355 62.300 0.193 0.000 0.937 317 V CB 1.850 33.756 31.823 0.138 0.000 1.013 317 V HN 0.442 nan 8.190 nan 0.000 0.430 318 S N 2.698 118.457 115.700 0.099 0.000 2.575 318 S HA 0.037 4.503 4.470 -0.006 0.000 0.295 318 S C 0.831 175.365 174.600 -0.110 0.000 1.267 318 S CA 0.257 58.297 58.200 -0.267 0.000 1.074 318 S CB 0.143 63.198 63.200 -0.242 0.000 0.829 318 S HN 1.139 nan 8.310 nan 0.000 0.497 319 L N 6.907 127.997 121.223 -0.222 0.000 2.056 319 L HA 0.045 4.382 4.340 -0.006 0.000 0.207 319 L C 1.985 178.804 176.870 -0.085 0.000 1.078 319 L CA 1.677 56.461 54.840 -0.092 0.000 0.749 319 L CB -0.523 41.447 42.059 -0.148 0.000 0.901 319 L HN 0.900 nan 8.230 nan 0.000 0.433 320 I N -0.198 120.163 120.570 -0.348 0.000 2.127 320 I HA -0.319 3.847 4.170 -0.006 0.000 0.241 320 I C 2.050 178.154 176.117 -0.022 0.000 1.075 320 I CA 1.579 62.668 61.300 -0.351 0.000 1.334 320 I CB -0.605 37.042 38.000 -0.588 0.000 1.040 320 I HN 0.291 nan 8.210 nan 0.000 0.405 321 D N -0.068 120.299 120.400 -0.053 0.000 2.117 321 D HA -0.236 4.400 4.640 -0.006 0.000 0.197 321 D C 1.922 178.239 176.300 0.028 0.000 0.987 321 D CA 1.337 55.330 54.000 -0.011 0.000 0.829 321 D CB -0.480 40.318 40.800 -0.003 0.000 0.961 321 D HN 0.377 nan 8.370 nan 0.000 0.460 322 Y N 1.332 121.627 120.300 -0.009 0.000 2.128 322 Y HA -0.176 4.370 4.550 -0.005 0.000 0.284 322 Y C 2.173 178.057 175.900 -0.028 0.000 1.154 322 Y CA 1.482 59.606 58.100 0.041 0.000 1.149 322 Y CB -0.321 38.227 38.460 0.147 0.000 0.976 322 Y HN -0.083 nan 8.280 nan 0.000 0.505 323 L N -0.242 121.038 121.223 0.095 0.000 2.156 323 L HA -0.151 4.186 4.340 -0.006 0.000 0.208 323 L C 2.110 178.665 176.870 -0.525 0.000 1.095 323 L CA 1.557 56.346 54.840 -0.086 0.000 0.770 323 L CB -0.616 41.629 42.059 0.309 0.000 0.914 323 L HN 0.241 nan 8.230 nan 0.000 0.439 324 D N 0.534 120.678 120.400 -0.427 0.000 2.117 324 D HA -0.198 4.439 4.640 -0.006 0.000 0.197 324 D C 2.126 178.091 176.300 -0.559 0.000 0.987 324 D CA 1.418 54.960 54.000 -0.763 0.000 0.829 324 D CB 0.180 40.719 40.800 -0.435 0.000 0.961 324 D HN 0.124 nan 8.370 nan 0.000 0.460 325 K N -0.171 119.999 120.400 -0.383 0.000 2.097 325 K HA 0.007 4.324 4.320 -0.006 0.000 0.205 325 K C 2.132 178.515 176.600 -0.362 0.000 1.050 325 K CA 1.019 57.114 56.287 -0.320 0.000 0.938 325 K CB -0.086 32.263 32.500 -0.252 0.000 0.718 325 K HN 0.127 nan 8.250 nan 0.000 0.442 326 A N 1.479 124.028 122.820 -0.452 0.000 2.067 326 A HA -0.120 4.197 4.320 -0.006 0.000 0.219 326 A C 1.915 179.322 177.584 -0.296 0.000 1.158 326 A CA 0.908 52.730 52.037 -0.357 0.000 0.661 326 A CB -0.310 18.514 19.000 -0.293 0.000 0.801 326 A HN 0.191 nan 8.150 nan 0.000 0.452 327 R N 0.534 120.703 120.500 -0.552 0.000 2.139 327 R HA -0.155 4.181 4.340 -0.006 0.000 0.243 327 R C 2.339 178.533 176.300 -0.177 0.000 1.145 327 R CA 1.734 57.571 56.100 -0.439 0.000 0.976 327 R CB -0.403 29.528 30.300 -0.615 0.000 0.866 327 R HN 0.716 nan 8.270 nan 0.000 0.449 328 S N -0.144 115.440 115.700 -0.192 0.000 2.515 328 S HA -0.031 4.435 4.470 -0.006 0.000 0.231 328 S C 1.018 175.569 174.600 -0.081 0.000 0.987 328 S CA 0.056 58.182 58.200 -0.124 0.000 0.936 328 S CB 0.062 63.183 63.200 -0.131 0.000 0.766 328 S HN 0.148 nan 8.310 nan 0.000 0.528 329 S N 3.398 119.051 115.700 -0.079 0.000 2.537 329 S HA 0.195 4.661 4.470 -0.006 0.000 0.286 329 S C -0.909 173.669 174.600 -0.036 0.000 1.299 329 S CA -1.183 56.980 58.200 -0.061 0.000 1.067 329 S CB 0.770 63.923 63.200 -0.079 0.000 0.864 329 S HN 0.261 nan 8.310 nan 0.000 0.494 330 P HA -0.024 nan 4.420 nan 0.000 0.223 330 P C 1.077 178.354 177.300 -0.038 0.000 1.151 330 P CA 1.149 64.239 63.100 -0.018 0.000 0.787 330 P CB -0.196 31.503 31.700 -0.000 0.000 0.788 331 T N -3.830 110.666 114.554 -0.096 0.000 3.000 331 T HA 0.216 4.562 4.350 -0.006 0.000 0.248 331 T C 0.988 175.528 174.700 -0.267 0.000 1.034 331 T CA -0.164 61.825 62.100 -0.184 0.000 1.060 331 T CB -0.512 68.166 68.868 -0.317 0.000 0.983 331 T HN -0.063 nan 8.240 nan 0.000 0.482 332 I N 2.441 122.880 120.570 -0.217 0.000 2.471 332 I HA 0.280 4.446 4.170 -0.006 0.000 0.286 332 I C 0.986 177.012 176.117 -0.151 0.000 1.079 332 I CA -0.373 60.813 61.300 -0.190 0.000 1.398 332 I CB 0.942 38.920 38.000 -0.037 0.000 1.403 332 I HN -0.015 nan 8.210 nan 0.000 0.530 333 K N 4.345 124.482 120.400 -0.439 0.000 2.440 333 K HA 0.412 4.729 4.320 -0.006 0.000 0.207 333 K C 0.386 176.367 176.600 -1.032 0.000 1.112 333 K CA -0.018 55.943 56.287 -0.544 0.000 1.036 333 K CB 1.697 34.001 32.500 -0.328 0.000 0.935 333 K HN 0.901 nan 8.250 nan 0.000 0.564 334 G N 1.269 109.386 108.800 -1.138 0.000 2.336 334 G HA2 0.308 4.265 3.960 -0.006 0.000 0.286 334 G HA3 0.308 4.265 3.960 -0.006 0.000 0.286 334 G C -1.746 172.952 174.900 -0.337 0.000 1.269 334 G CA -0.732 43.840 45.100 -0.880 0.000 0.873 334 G HN 0.055 nan 8.290 nan 0.000 0.494 335 I N -1.745 118.766 120.570 -0.099 0.000 2.828 335 I HA 0.713 4.879 4.170 -0.006 0.000 0.302 335 I C -1.078 175.037 176.117 -0.003 0.000 1.101 335 I CA -1.137 60.141 61.300 -0.035 0.000 1.031 335 I CB 2.535 40.527 38.000 -0.014 0.000 1.231 335 I HN 0.534 nan 8.210 nan 0.000 0.427 336 N N 5.086 123.793 118.700 0.012 0.000 2.361 336 N HA 0.503 5.240 4.740 -0.006 0.000 0.302 336 N C -1.568 173.961 175.510 0.031 0.000 1.074 336 N CA -0.450 52.619 53.050 0.031 0.000 0.850 336 N CB 2.020 40.550 38.487 0.072 0.000 1.228 336 N HN 0.576 nan 8.380 nan 0.000 0.491 337 I N 2.305 122.894 120.570 0.032 0.000 2.436 337 I HA 0.344 4.510 4.170 -0.006 0.000 0.289 337 I C -0.150 176.009 176.117 0.071 0.000 1.010 337 I CA -0.434 60.896 61.300 0.049 0.000 1.098 337 I CB 1.445 39.462 38.000 0.028 0.000 1.266 337 I HN 0.483 nan 8.210 nan 0.000 0.434 338 Q N 4.148 124.004 119.800 0.094 0.000 2.413 338 Q HA 0.776 5.112 4.340 -0.006 0.000 0.276 338 Q C -0.777 175.280 176.000 0.095 0.000 1.099 338 Q CA -0.885 54.971 55.803 0.090 0.000 0.814 338 Q CB 3.668 32.469 28.738 0.104 0.000 1.379 338 Q HN 0.570 nan 8.270 nan 0.000 0.436 339 V N -1.718 118.236 119.914 0.066 0.000 2.960 339 V HA 0.683 4.799 4.120 -0.006 0.000 0.315 339 V C -0.383 175.725 176.094 0.024 0.000 1.087 339 V CA -0.918 61.420 62.300 0.063 0.000 0.982 339 V CB 1.752 33.605 31.823 0.050 0.000 1.039 339 V HN 0.502 nan 8.190 nan 0.000 0.437 340 V N 3.632 123.557 119.914 0.018 0.000 2.498 340 V HA 0.297 4.413 4.120 -0.006 0.000 0.279 340 V C 1.020 177.066 176.094 -0.081 0.000 1.048 340 V CA -0.085 62.188 62.300 -0.045 0.000 0.967 340 V CB 1.052 32.857 31.823 -0.029 0.000 0.988 340 V HN 0.893 nan 8.190 nan 0.000 0.473 341 L N 4.311 125.450 121.223 -0.141 0.000 2.145 341 L HA 0.169 4.506 4.340 -0.006 0.000 0.201 341 L C -1.214 175.566 176.870 -0.150 0.000 1.075 341 L CA 0.185 54.950 54.840 -0.125 0.000 0.773 341 L CB -0.851 41.139 42.059 -0.114 0.000 0.936 341 L HN 0.516 nan 8.230 nan 0.000 0.451 342 P HA -0.051 nan 4.420 nan 0.000 0.262 342 P C 0.044 177.270 177.300 -0.123 0.000 1.182 342 P CA 0.693 63.655 63.100 -0.230 0.000 0.761 342 P CB 0.486 31.923 31.700 -0.438 0.000 0.795 343 E N 2.040 122.200 120.200 -0.066 0.000 2.250 343 E HA -0.033 4.313 4.350 -0.006 0.000 0.192 343 E C 0.460 177.044 176.600 -0.027 0.000 0.986 343 E CA 0.634 57.010 56.400 -0.039 0.000 0.849 343 E CB 0.175 29.862 29.700 -0.023 0.000 0.797 343 E HN 0.517 nan 8.360 nan 0.000 0.482 344 K N 0.956 121.344 120.400 -0.020 0.000 2.477 344 K HA 0.449 4.765 4.320 -0.006 0.000 0.255 344 K C -2.973 173.630 176.600 0.006 0.000 0.952 344 K CA -2.086 54.199 56.287 -0.004 0.000 0.826 344 K CB 2.007 34.509 32.500 0.003 0.000 1.331 344 K HN -0.303 nan 8.250 nan 0.000 0.437 345 P HA 0.092 nan 4.420 nan 0.000 0.274 345 P C -0.344 176.975 177.300 0.032 0.000 1.246 345 P CA -0.572 62.547 63.100 0.032 0.000 0.795 345 P CB 1.058 32.782 31.700 0.040 0.000 1.006 350 Q N 0.468 119.832 119.800 -0.727 0.000 2.123 350 Q HA 0.335 4.671 4.340 -0.006 0.000 0.196 350 Q C 0.080 175.732 176.000 -0.579 0.000 0.958 350 Q CA 1.006 56.361 55.803 -0.747 0.000 0.841 350 Q CB 0.448 28.800 28.738 -0.643 0.000 0.915 350 Q HN 0.600 nan 8.270 nan 0.000 0.455 351 L N -0.591 120.208 121.223 -0.706 0.000 2.415 351 L HA 0.533 4.869 4.340 -0.006 0.000 0.256 351 L C -1.099 175.289 176.870 -0.803 0.000 1.010 351 L CA -0.938 53.539 54.840 -0.605 0.000 0.826 351 L CB 1.733 43.628 42.059 -0.274 0.000 1.405 351 L HN -0.061 nan 8.230 nan 0.000 0.410 352 F N 0.000 119.898 119.950 -0.087 0.000 2.286 352 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 352 F CA 0.000 57.959 58.000 -0.069 0.000 1.383 352 F CB 0.000 38.957 39.000 -0.071 0.000 1.145 352 F HN 0.000 nan 8.300 nan 0.000 0.574