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 1w6u_1_B DATA FIRST_RESID 34 DATA SEQUENCE MNTEALQSKF FSPLQKAMLP PNSFQGKVAF ITGGGTGLGK GMTTLLSSLG DATA SEQUENCE AQCVIASRKM DVLKATAEQI SSQTGNKVHA IQCDVRDPDM VQNTVSELIK DATA SEQUENCE VAGHPNIVIN NAAGNFISPT ERLSPNAWKT ITDIVLNGTA FVTLEIGKQL DATA SEQUENCE IKAQKGAAFL SITTIYAETG SGFVVPSASA KAGVEAMSKS LAAEWGKYGM DATA SEQUENCE RFNVIQPGPI KTXXXXXXXX XXGTFEKEMI GRIPCGRLGT VEELANLAAF DATA SEQUENCE LCSDYASWIN GAVIKFDGGE EVLISGEFND LRKVTKEQWD TIEELI 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.322 176.300 0.037 0.000 1.140 34 M CA 0.000 55.320 55.300 0.033 0.000 0.988 34 M CB 0.000 32.623 32.600 0.038 0.000 1.302 35 N N 0.079 118.800 118.700 0.034 0.000 2.317 35 N HA 0.349 5.100 4.740 0.019 0.000 0.245 35 N C 0.418 175.957 175.510 0.049 0.000 1.294 35 N CA 0.269 53.342 53.050 0.038 0.000 0.924 35 N CB 0.175 38.682 38.487 0.032 0.000 1.186 35 N HN 0.658 nan 8.380 nan 0.000 0.495 36 T N -0.013 114.574 114.554 0.054 0.000 2.624 36 T HA -0.208 4.154 4.350 0.019 0.000 0.268 36 T C 1.156 175.902 174.700 0.076 0.000 1.041 36 T CA 2.075 64.217 62.100 0.070 0.000 1.159 36 T CB -0.505 68.405 68.868 0.070 0.000 0.863 36 T HN 0.591 nan 8.240 nan 0.000 0.434 37 E N 1.064 121.300 120.200 0.060 0.000 2.085 37 E HA -0.040 4.322 4.350 0.019 0.000 0.194 37 E C 2.347 178.976 176.600 0.049 0.000 0.994 37 E CA 1.240 57.674 56.400 0.057 0.000 0.801 37 E CB -0.486 29.237 29.700 0.039 0.000 0.743 37 E HN 0.530 nan 8.360 nan 0.000 0.453 38 A N 0.179 123.020 122.820 0.036 0.000 1.929 38 A HA -0.084 4.247 4.320 0.019 0.000 0.216 38 A C 2.159 179.752 177.584 0.016 0.000 1.176 38 A CA 0.904 52.950 52.037 0.015 0.000 0.628 38 A CB -0.510 18.496 19.000 0.011 0.000 0.816 38 A HN 0.179 nan 8.150 nan 0.000 0.444 39 L N -0.905 120.357 121.223 0.064 0.000 2.027 39 L HA -0.240 4.112 4.340 0.019 0.000 0.206 39 L C 2.885 179.797 176.870 0.071 0.000 1.074 39 L CA 1.588 56.505 54.840 0.129 0.000 0.745 39 L CB -0.559 41.574 42.059 0.124 0.000 0.898 39 L HN 0.442 nan 8.230 nan 0.000 0.433 40 Q N -1.013 118.844 119.800 0.095 0.000 2.096 40 Q HA -0.230 4.122 4.340 0.019 0.000 0.204 40 Q C 2.473 178.551 176.000 0.131 0.000 0.982 40 Q CA 1.881 57.807 55.803 0.205 0.000 0.850 40 Q CB -0.216 28.691 28.738 0.281 0.000 0.901 40 Q HN 0.355 nan 8.270 nan 0.000 0.422 41 S N 0.300 116.030 115.700 0.050 0.000 2.368 41 S HA -0.172 4.309 4.470 0.019 0.000 0.225 41 S C 1.856 176.398 174.600 -0.096 0.000 1.030 41 S CA 1.324 59.524 58.200 0.001 0.000 0.999 41 S CB -0.023 63.168 63.200 -0.014 0.000 0.844 41 S HN 0.243 nan 8.310 nan 0.000 0.459 42 K N -0.988 119.286 120.400 -0.210 0.000 2.103 42 K HA 0.035 4.367 4.320 0.019 0.000 0.204 42 K C 0.997 177.205 176.600 -0.653 0.000 1.052 42 K CA 1.253 57.249 56.287 -0.484 0.000 0.945 42 K CB -0.102 31.973 32.500 -0.709 0.000 0.722 42 K HN 0.461 nan 8.250 nan 0.000 0.443 43 F N -1.234 118.545 119.950 -0.286 0.000 2.678 43 F HA 0.214 4.752 4.527 0.017 0.000 0.305 43 F C 0.274 175.766 175.800 -0.513 0.000 1.090 43 F CA -0.294 57.445 58.000 -0.435 0.000 1.272 43 F CB 0.730 39.385 39.000 -0.574 0.000 1.060 43 F HN -0.121 nan 8.300 nan 0.000 0.576 44 F N -0.948 119.063 119.950 0.102 0.000 2.835 44 F HA 0.237 4.780 4.527 0.027 0.000 0.342 44 F C 0.851 176.660 175.800 0.016 0.000 1.202 44 F CA -0.628 57.405 58.000 0.054 0.000 1.240 44 F CB 0.305 39.329 39.000 0.040 0.000 1.005 44 F HN -0.311 nan 8.300 nan 0.000 0.507 45 S N 3.436 119.202 115.700 0.109 0.000 2.533 45 S HA 0.179 4.661 4.470 0.019 0.000 0.282 45 S C -1.951 172.691 174.600 0.071 0.000 1.304 45 S CA -1.189 57.045 58.200 0.056 0.000 1.063 45 S CB 0.301 63.494 63.200 -0.012 0.000 0.881 45 S HN 0.055 nan 8.310 nan 0.000 0.493 46 P HA 0.148 nan 4.420 nan 0.000 0.271 46 P C -0.956 176.374 177.300 0.051 0.000 1.220 46 P CA -0.167 62.972 63.100 0.066 0.000 0.768 46 P CB 0.333 32.069 31.700 0.060 0.000 0.848 47 L N 4.068 125.325 121.223 0.056 0.000 2.272 47 L HA 0.203 4.554 4.340 0.019 0.000 0.284 47 L C 1.043 177.938 176.870 0.043 0.000 1.045 47 L CA -0.116 54.749 54.840 0.041 0.000 0.842 47 L CB 0.608 42.689 42.059 0.036 0.000 1.224 47 L HN 0.368 nan 8.230 nan 0.000 0.430 48 Q N 3.465 123.286 119.800 0.035 0.000 2.212 48 Q HA 0.098 4.450 4.340 0.019 0.000 0.213 48 Q C -0.396 175.619 176.000 0.024 0.000 0.874 48 Q CA -0.046 55.778 55.803 0.034 0.000 0.965 48 Q CB 0.410 29.167 28.738 0.032 0.000 1.074 48 Q HN 0.520 nan 8.270 nan 0.000 0.473 49 K N -1.026 119.387 120.400 0.022 0.000 2.221 49 K HA 0.720 5.051 4.320 0.019 0.000 0.243 49 K C -0.466 176.146 176.600 0.021 0.000 0.968 49 K CA -0.906 55.392 56.287 0.018 0.000 0.846 49 K CB 1.353 33.862 32.500 0.015 0.000 1.141 49 K HN -0.112 nan 8.250 nan 0.000 0.434 50 A N 2.210 125.044 122.820 0.023 0.000 2.567 50 A HA -0.031 4.301 4.320 0.019 0.000 0.240 50 A C 0.839 178.442 177.584 0.032 0.000 1.053 50 A CA -0.020 52.036 52.037 0.033 0.000 0.755 50 A CB -0.099 18.927 19.000 0.042 0.000 0.978 50 A HN 1.038 nan 8.150 nan 0.000 0.507 51 M N 2.618 122.240 119.600 0.037 0.000 2.556 51 M HA 0.180 4.672 4.480 0.019 0.000 0.264 51 M C -0.162 176.144 176.300 0.009 0.000 1.163 51 M CA 0.469 55.777 55.300 0.014 0.000 1.186 51 M CB 0.014 32.615 32.600 0.002 0.000 1.321 51 M HN 0.559 nan 8.290 nan 0.000 0.485 52 L N 1.802 123.061 121.223 0.060 0.000 2.453 52 L HA 0.334 4.686 4.340 0.019 0.000 0.261 52 L C -2.042 174.872 176.870 0.073 0.000 1.179 52 L CA -1.634 53.244 54.840 0.064 0.000 0.813 52 L CB -0.361 41.818 42.059 0.201 0.000 1.110 52 L HN 0.086 nan 8.230 nan 0.000 0.466 53 P HA 0.145 nan 4.420 nan 0.000 0.269 53 P C -2.512 174.841 177.300 0.090 0.000 1.209 53 P CA -1.015 62.126 63.100 0.068 0.000 0.776 53 P CB -0.197 31.551 31.700 0.080 0.000 0.876 54 P HA -0.088 nan 4.420 nan 0.000 0.263 54 P C -0.055 177.292 177.300 0.079 0.000 1.175 54 P CA 0.864 64.007 63.100 0.072 0.000 0.761 54 P CB -0.224 31.506 31.700 0.050 0.000 0.794 55 N N -0.279 118.478 118.700 0.095 0.000 2.800 55 N HA -0.198 4.553 4.740 0.019 0.000 0.250 55 N C 0.777 176.336 175.510 0.082 0.000 1.078 55 N CA 1.174 54.278 53.050 0.090 0.000 0.804 55 N CB -1.684 36.837 38.487 0.057 0.000 1.135 55 N HN 0.448 nan 8.380 nan 0.000 0.565 56 S N -1.421 114.337 115.700 0.097 0.000 2.442 56 S HA -0.064 4.418 4.470 0.019 0.000 0.236 56 S C 1.037 175.514 174.600 -0.205 0.000 1.007 56 S CA 0.784 58.968 58.200 -0.026 0.000 0.965 56 S CB -0.207 62.994 63.200 0.001 0.000 0.773 56 S HN 0.397 nan 8.310 nan 0.000 0.504 57 F N 2.298 122.276 119.950 0.047 0.000 2.647 57 F HA 0.327 4.865 4.527 0.019 0.000 0.300 57 F C 1.087 176.896 175.800 0.015 0.000 1.106 57 F CA -0.879 57.137 58.000 0.027 0.000 1.313 57 F CB 0.097 39.112 39.000 0.026 0.000 1.007 57 F HN 0.209 nan 8.300 nan 0.000 0.536 58 Q N 1.325 121.198 119.800 0.123 0.000 2.263 58 Q HA 0.117 4.468 4.340 0.019 0.000 0.289 58 Q C 0.985 177.017 176.000 0.053 0.000 1.061 58 Q CA 1.294 57.143 55.803 0.077 0.000 0.927 58 Q CB 0.732 29.496 28.738 0.044 0.000 1.154 58 Q HN 0.664 nan 8.270 nan 0.000 0.378 59 G N 3.491 112.323 108.800 0.054 0.000 2.143 59 G HA2 -0.204 3.768 3.960 0.019 0.000 0.248 59 G HA3 -0.204 3.768 3.960 0.019 0.000 0.248 59 G C -0.382 174.547 174.900 0.049 0.000 0.991 59 G CA 0.269 45.392 45.100 0.038 0.000 0.689 59 G HN 0.580 nan 8.290 nan 0.000 0.522 60 K N 0.035 120.488 120.400 0.088 0.000 2.164 60 K HA 0.682 5.014 4.320 0.019 0.000 0.258 60 K C -0.238 176.413 176.600 0.084 0.000 0.951 60 K CA -0.774 55.578 56.287 0.108 0.000 0.844 60 K CB 2.681 35.316 32.500 0.225 0.000 1.099 60 K HN 0.493 nan 8.250 nan 0.000 0.435 61 V N 1.122 121.070 119.914 0.057 0.000 2.417 61 V HA 0.712 4.843 4.120 0.019 0.000 0.291 61 V C -0.981 175.132 176.094 0.032 0.000 1.024 61 V CA -0.508 61.815 62.300 0.038 0.000 0.861 61 V CB 1.247 33.085 31.823 0.024 0.000 0.985 61 V HN 0.842 nan 8.190 nan 0.000 0.436 62 A N 6.443 129.277 122.820 0.024 0.000 2.331 62 A HA 0.821 5.152 4.320 0.019 0.000 0.320 62 A C -1.214 176.414 177.584 0.074 0.000 1.138 62 A CA -0.520 51.521 52.037 0.006 0.000 0.790 62 A CB 1.145 20.104 19.000 -0.069 0.000 1.206 62 A HN 1.120 nan 8.150 nan 0.000 0.470 63 F N 2.942 122.838 119.950 -0.091 0.000 2.426 63 F HA 0.723 5.262 4.527 0.020 0.000 0.348 63 F C -1.040 174.720 175.800 -0.066 0.000 1.124 63 F CA -1.083 56.877 58.000 -0.067 0.000 1.008 63 F CB 1.173 40.133 39.000 -0.066 0.000 1.139 63 F HN 0.360 nan 8.300 nan 0.000 0.452 64 I N 5.203 125.424 120.570 -0.581 0.000 2.439 64 I HA 0.253 4.435 4.170 0.019 0.000 0.283 64 I C -0.184 175.589 176.117 -0.573 0.000 1.023 64 I CA -0.546 60.490 61.300 -0.439 0.000 1.100 64 I CB 1.916 39.768 38.000 -0.247 0.000 1.238 64 I HN 0.635 nan 8.210 nan 0.000 0.445 65 T N 1.712 115.987 114.554 -0.464 0.000 2.907 65 T HA 0.500 4.861 4.350 0.019 0.000 0.298 65 T C 1.158 175.752 174.700 -0.178 0.000 1.017 65 T CA 0.076 61.990 62.100 -0.309 0.000 1.118 65 T CB 1.299 70.085 68.868 -0.137 0.000 0.948 65 T HN 1.203 nan 8.240 nan 0.000 0.531 66 G N 1.759 110.479 108.800 -0.134 0.000 2.179 66 G HA2 -0.193 3.779 3.960 0.019 0.000 0.257 66 G HA3 -0.193 3.779 3.960 0.019 0.000 0.257 66 G C 0.923 175.763 174.900 -0.101 0.000 1.010 66 G CA 0.146 45.190 45.100 -0.092 0.000 0.736 66 G HN 1.469 nan 8.290 nan 0.000 0.513 67 G N -0.182 108.537 108.800 -0.135 0.000 2.776 67 G HA2 0.352 4.324 3.960 0.019 0.000 0.209 67 G HA3 0.352 4.324 3.960 0.019 0.000 0.209 67 G C 1.325 176.171 174.900 -0.090 0.000 1.145 67 G CA 1.137 46.161 45.100 -0.126 0.000 0.791 67 G HN 1.277 nan 8.290 nan 0.000 0.530 68 G N -0.437 108.318 108.800 -0.074 0.000 2.887 68 G HA2 0.339 4.310 3.960 0.019 0.000 0.211 68 G HA3 0.339 4.310 3.960 0.019 0.000 0.211 68 G C 0.712 175.587 174.900 -0.043 0.000 1.152 68 G CA 0.950 46.017 45.100 -0.055 0.000 0.769 68 G HN 0.625 nan 8.290 nan 0.000 0.541 69 T N -3.955 110.574 114.554 -0.042 0.000 2.887 69 T HA 0.625 4.986 4.350 0.019 0.000 0.292 69 T C 1.035 175.716 174.700 -0.032 0.000 1.087 69 T CA 0.446 62.527 62.100 -0.031 0.000 1.009 69 T CB 1.897 70.751 68.868 -0.024 0.000 1.203 69 T HN 1.274 nan 8.240 nan 0.000 0.518 70 G N 1.048 109.835 108.800 -0.022 0.000 2.672 70 G HA2 -0.288 3.684 3.960 0.019 0.000 0.324 70 G HA3 -0.288 3.684 3.960 0.019 0.000 0.324 70 G C 0.714 175.599 174.900 -0.025 0.000 1.286 70 G CA 0.715 45.805 45.100 -0.018 0.000 1.004 70 G HN 0.953 nan 8.290 nan 0.000 0.548 71 L N 2.077 123.285 121.223 -0.026 0.000 2.046 71 L HA 0.122 4.474 4.340 0.019 0.000 0.208 71 L C 3.341 180.177 176.870 -0.057 0.000 1.077 71 L CA 2.951 57.769 54.840 -0.037 0.000 0.747 71 L CB -1.317 40.721 42.059 -0.035 0.000 0.896 71 L HN 0.800 nan 8.230 nan 0.000 0.432 72 G N -1.083 107.680 108.800 -0.062 0.000 2.440 72 G HA2 -0.325 3.646 3.960 0.019 0.000 0.218 72 G HA3 -0.325 3.646 3.960 0.019 0.000 0.218 72 G C 1.746 176.597 174.900 -0.082 0.000 1.154 72 G CA 0.885 45.936 45.100 -0.081 0.000 0.767 72 G HN 0.354 nan 8.290 nan 0.000 0.552 73 K N 0.546 120.907 120.400 -0.065 0.000 2.057 73 K HA -0.049 4.283 4.320 0.019 0.000 0.207 73 K C 2.633 179.198 176.600 -0.057 0.000 1.049 73 K CA 1.455 57.707 56.287 -0.059 0.000 0.931 73 K CB -0.649 31.825 32.500 -0.044 0.000 0.714 73 K HN 0.243 nan 8.250 nan 0.000 0.440 74 G N 1.258 110.026 108.800 -0.052 0.000 2.418 74 G HA2 -0.254 3.718 3.960 0.019 0.000 0.217 74 G HA3 -0.254 3.718 3.960 0.019 0.000 0.217 74 G C 1.501 176.360 174.900 -0.070 0.000 1.158 74 G CA 0.899 45.969 45.100 -0.050 0.000 0.771 74 G HN 0.239 nan 8.290 nan 0.000 0.545 75 M N 0.341 119.889 119.600 -0.087 0.000 2.132 75 M HA -0.045 4.446 4.480 0.019 0.000 0.263 75 M C 2.817 179.040 176.300 -0.128 0.000 1.065 75 M CA 1.626 56.858 55.300 -0.113 0.000 1.122 75 M CB -0.543 31.986 32.600 -0.118 0.000 1.365 75 M HN 0.138 nan 8.290 nan 0.000 0.411 76 T N 0.211 114.698 114.554 -0.112 0.000 2.684 76 T HA -0.144 4.217 4.350 0.019 0.000 0.267 76 T C 1.773 176.417 174.700 -0.093 0.000 1.036 76 T CA 2.024 64.059 62.100 -0.108 0.000 1.148 76 T CB -0.529 68.283 68.868 -0.092 0.000 0.863 76 T HN 0.419 nan 8.240 nan 0.000 0.436 77 T N 2.321 116.831 114.554 -0.074 0.000 2.684 77 T HA -0.075 4.287 4.350 0.019 0.000 0.267 77 T C 1.895 176.559 174.700 -0.060 0.000 1.036 77 T CA 1.068 63.135 62.100 -0.055 0.000 1.148 77 T CB -0.494 68.350 68.868 -0.040 0.000 0.863 77 T HN 0.129 nan 8.240 nan 0.000 0.436 78 L N 0.801 121.978 121.223 -0.077 0.000 2.027 78 L HA 0.099 4.451 4.340 0.019 0.000 0.206 78 L C 2.191 178.983 176.870 -0.129 0.000 1.074 78 L CA 1.510 56.303 54.840 -0.078 0.000 0.745 78 L CB -0.726 41.287 42.059 -0.076 0.000 0.898 78 L HN 0.237 nan 8.230 nan 0.000 0.433 79 L N -1.235 119.854 121.223 -0.225 0.000 2.042 79 L HA -0.223 4.129 4.340 0.019 0.000 0.210 79 L C 2.717 179.479 176.870 -0.181 0.000 1.076 79 L CA 1.565 56.183 54.840 -0.370 0.000 0.749 79 L CB -0.896 40.908 42.059 -0.425 0.000 0.893 79 L HN 0.367 nan 8.230 nan 0.000 0.432 80 S N -0.243 115.394 115.700 -0.105 0.000 2.348 80 S HA -0.218 4.264 4.470 0.019 0.000 0.221 80 S C 2.306 176.900 174.600 -0.010 0.000 1.033 80 S CA 1.764 59.939 58.200 -0.042 0.000 1.010 80 S CB -0.286 62.893 63.200 -0.034 0.000 0.891 80 S HN 0.608 nan 8.310 nan 0.000 0.442 81 S N 1.156 116.848 115.700 -0.013 0.000 2.400 81 S HA -0.015 4.467 4.470 0.019 0.000 0.232 81 S C 1.685 176.311 174.600 0.044 0.000 1.025 81 S CA 1.241 59.448 58.200 0.013 0.000 0.993 81 S CB -0.718 62.486 63.200 0.007 0.000 0.808 81 S HN 0.581 nan 8.310 nan 0.000 0.478 82 L N 0.717 121.977 121.223 0.061 0.000 2.591 82 L HA 0.325 4.677 4.340 0.019 0.000 0.228 82 L C 1.911 178.897 176.870 0.193 0.000 1.133 82 L CA 0.424 55.360 54.840 0.160 0.000 0.880 82 L CB -0.306 41.929 42.059 0.293 0.000 1.033 82 L HN 0.680 nan 8.230 nan 0.000 0.450 83 G N -0.586 108.285 108.800 0.119 0.000 2.211 83 G HA2 -0.197 3.774 3.960 0.019 0.000 0.201 83 G HA3 -0.197 3.774 3.960 0.019 0.000 0.201 83 G C 0.406 175.371 174.900 0.108 0.000 0.997 83 G CA -0.171 44.995 45.100 0.111 0.000 0.652 83 G HN 0.406 nan 8.290 nan 0.000 0.500 84 A N 0.172 123.053 122.820 0.102 0.000 2.445 84 A HA 0.616 4.947 4.320 0.019 0.000 0.242 84 A C 0.514 178.117 177.584 0.031 0.000 1.075 84 A CA 0.420 52.500 52.037 0.072 0.000 0.777 84 A CB 0.189 19.179 19.000 -0.017 0.000 1.013 84 A HN 0.543 nan 8.150 nan 0.000 0.493 85 Q N 0.678 120.499 119.800 0.035 0.000 2.337 85 Q HA 0.365 4.716 4.340 0.019 0.000 0.255 85 Q C -1.029 174.984 176.000 0.023 0.000 0.997 85 Q CA -0.187 55.632 55.803 0.027 0.000 0.925 85 Q CB 0.910 29.663 28.738 0.026 0.000 1.212 85 Q HN 0.634 nan 8.270 nan 0.000 0.436 86 C N 2.685 121.994 119.300 0.016 0.000 2.341 86 C HA 0.627 5.099 4.460 0.019 0.000 0.338 86 C C 0.129 175.148 174.990 0.049 0.000 1.257 86 C CA -0.729 58.294 59.018 0.008 0.000 1.883 86 C CB 0.723 28.443 27.740 -0.033 0.000 2.334 86 C HN 0.570 nan 8.230 nan 0.000 0.524 87 V N 5.092 125.048 119.914 0.070 0.000 2.407 87 V HA 0.455 4.587 4.120 0.019 0.000 0.291 87 V C -0.038 176.050 176.094 -0.010 0.000 1.018 87 V CA -0.204 62.175 62.300 0.131 0.000 0.842 87 V CB 1.139 33.131 31.823 0.283 0.000 0.996 87 V HN 0.792 nan 8.190 nan 0.000 0.426 88 I N 2.100 122.641 120.570 -0.048 0.000 2.460 88 I HA 1.013 5.195 4.170 0.019 0.000 0.298 88 I C -0.079 175.959 176.117 -0.132 0.000 0.989 88 I CA -0.598 60.603 61.300 -0.165 0.000 1.173 88 I CB 1.954 39.882 38.000 -0.120 0.000 1.338 88 I HN 0.592 nan 8.210 nan 0.000 0.456 89 A N 4.425 127.108 122.820 -0.229 0.000 2.381 89 A HA 0.852 5.183 4.320 0.019 0.000 0.299 89 A C -0.422 177.114 177.584 -0.080 0.000 1.049 89 A CA 0.008 51.989 52.037 -0.094 0.000 0.715 89 A CB 1.457 20.463 19.000 0.011 0.000 1.222 89 A HN 1.147 nan 8.150 nan 0.000 0.428 90 S N 1.850 117.536 115.700 -0.024 0.000 2.683 90 S HA 0.503 4.985 4.470 0.019 0.000 0.269 90 S C 0.453 175.058 174.600 0.008 0.000 1.165 90 S CA -0.581 57.611 58.200 -0.013 0.000 0.840 90 S CB 0.592 63.772 63.200 -0.033 0.000 1.169 90 S HN 0.632 nan 8.310 nan 0.000 0.490 91 R N 0.553 121.060 120.500 0.011 0.000 2.062 91 R HA 0.160 4.512 4.340 0.019 0.000 0.229 91 R C 0.086 176.392 176.300 0.011 0.000 1.128 91 R CA 0.964 57.075 56.100 0.018 0.000 0.960 91 R CB -0.346 29.967 30.300 0.022 0.000 0.855 91 R HN 0.508 nan 8.270 nan 0.000 0.432 92 K N 1.310 121.711 120.400 0.003 0.000 2.220 92 K HA 0.030 4.361 4.320 0.019 0.000 0.283 92 K C 0.585 177.180 176.600 -0.008 0.000 1.098 92 K CA -0.268 56.018 56.287 -0.001 0.000 0.928 92 K CB 0.833 33.332 32.500 -0.002 0.000 1.214 92 K HN -0.057 nan 8.250 nan 0.000 0.442 93 M N 2.017 121.613 119.600 -0.007 0.000 2.202 93 M HA -0.185 4.307 4.480 0.019 0.000 0.262 93 M C 0.976 177.263 176.300 -0.022 0.000 1.063 93 M CA 1.738 57.029 55.300 -0.016 0.000 1.097 93 M CB -0.184 32.409 32.600 -0.012 0.000 1.382 93 M HN 0.534 nan 8.290 nan 0.000 0.413 94 D N -0.950 119.440 120.400 -0.015 0.000 2.097 94 D HA -0.097 4.554 4.640 0.019 0.000 0.197 94 D C 2.053 178.341 176.300 -0.019 0.000 0.984 94 D CA 1.463 55.453 54.000 -0.016 0.000 0.826 94 D CB -0.067 40.727 40.800 -0.010 0.000 0.973 94 D HN 0.238 nan 8.370 nan 0.000 0.460 95 V N 1.115 121.018 119.914 -0.017 0.000 2.343 95 V HA -0.206 3.926 4.120 0.019 0.000 0.247 95 V C 2.555 178.633 176.094 -0.027 0.000 1.051 95 V CA 0.911 63.200 62.300 -0.019 0.000 1.036 95 V CB -0.366 31.448 31.823 -0.016 0.000 0.654 95 V HN 0.131 nan 8.190 nan 0.000 0.451 96 L N -0.003 121.201 121.223 -0.031 0.000 2.046 96 L HA -0.149 4.203 4.340 0.019 0.000 0.208 96 L C 2.433 179.273 176.870 -0.050 0.000 1.077 96 L CA 1.975 56.790 54.840 -0.042 0.000 0.747 96 L CB -0.647 41.386 42.059 -0.042 0.000 0.896 96 L HN 0.213 nan 8.230 nan 0.000 0.432 97 K N -1.218 119.153 120.400 -0.049 0.000 2.062 97 K HA -0.105 4.226 4.320 0.019 0.000 0.205 97 K C 2.000 178.575 176.600 -0.042 0.000 1.051 97 K CA 1.078 57.332 56.287 -0.055 0.000 0.941 97 K CB -0.101 32.368 32.500 -0.050 0.000 0.719 97 K HN 0.393 nan 8.250 nan 0.000 0.440 98 A N 0.460 123.261 122.820 -0.032 0.000 1.902 98 A HA -0.132 4.199 4.320 0.019 0.000 0.217 98 A C 2.157 179.725 177.584 -0.026 0.000 1.181 98 A CA 2.075 54.097 52.037 -0.025 0.000 0.623 98 A CB -0.867 18.121 19.000 -0.020 0.000 0.818 98 A HN 0.333 nan 8.150 nan 0.000 0.443 99 T N 0.105 114.641 114.554 -0.030 0.000 2.737 99 T HA 0.023 4.384 4.350 0.019 0.000 0.265 99 T C 2.261 176.941 174.700 -0.033 0.000 1.038 99 T CA 1.522 63.603 62.100 -0.031 0.000 1.144 99 T CB -0.439 68.407 68.868 -0.036 0.000 0.866 99 T HN 0.586 nan 8.240 nan 0.000 0.434 100 A N 1.520 124.316 122.820 -0.040 0.000 1.908 100 A HA -0.165 4.167 4.320 0.019 0.000 0.218 100 A C 2.174 179.742 177.584 -0.028 0.000 1.181 100 A CA 1.826 53.840 52.037 -0.038 0.000 0.627 100 A CB -0.582 18.385 19.000 -0.056 0.000 0.818 100 A HN 0.577 nan 8.150 nan 0.000 0.445 101 E N -0.880 119.303 120.200 -0.028 0.000 2.051 101 E HA -0.234 4.128 4.350 0.019 0.000 0.192 101 E C 2.328 178.920 176.600 -0.014 0.000 0.991 101 E CA 1.222 57.610 56.400 -0.019 0.000 0.799 101 E CB -0.192 29.496 29.700 -0.019 0.000 0.748 101 E HN 0.715 nan 8.360 nan 0.000 0.449 102 Q N 0.581 120.371 119.800 -0.016 0.000 2.061 102 Q HA -0.211 4.141 4.340 0.019 0.000 0.204 102 Q C 2.225 178.217 176.000 -0.013 0.000 0.984 102 Q CA 1.422 57.217 55.803 -0.013 0.000 0.846 102 Q CB -0.066 28.663 28.738 -0.015 0.000 0.902 102 Q HN 0.343 nan 8.270 nan 0.000 0.421 103 I N 0.084 120.645 120.570 -0.016 0.000 2.286 103 I HA -0.220 3.962 4.170 0.019 0.000 0.245 103 I C 2.399 178.510 176.117 -0.009 0.000 1.104 103 I CA 0.733 62.023 61.300 -0.016 0.000 1.397 103 I CB -0.218 37.767 38.000 -0.024 0.000 1.072 103 I HN 0.087 nan 8.210 nan 0.000 0.417 104 S N 0.834 116.530 115.700 -0.007 0.000 2.370 104 S HA -0.206 4.276 4.470 0.019 0.000 0.226 104 S C 2.218 176.819 174.600 0.002 0.000 1.033 104 S CA 1.948 60.148 58.200 0.001 0.000 1.011 104 S CB -0.403 62.799 63.200 0.004 0.000 0.852 104 S HN 0.641 nan 8.310 nan 0.000 0.457 105 S N 1.222 116.921 115.700 -0.001 0.000 2.387 105 S HA -0.105 4.377 4.470 0.019 0.000 0.226 105 S C 1.932 176.532 174.600 0.001 0.000 1.026 105 S CA 0.881 59.082 58.200 0.001 0.000 0.972 105 S CB -0.493 62.706 63.200 -0.001 0.000 0.814 105 S HN 0.507 nan 8.310 nan 0.000 0.477 106 Q N 1.211 121.010 119.800 -0.001 0.000 2.020 106 Q HA -0.143 4.208 4.340 0.019 0.000 0.202 106 Q C 2.361 178.363 176.000 0.002 0.000 0.982 106 Q CA 2.297 58.099 55.803 -0.001 0.000 0.838 106 Q CB -0.441 28.295 28.738 -0.004 0.000 0.899 106 Q HN 0.870 nan 8.270 nan 0.000 0.423 107 T N -4.543 110.013 114.554 0.002 0.000 3.035 107 T HA 0.231 4.593 4.350 0.019 0.000 0.259 107 T C 1.401 176.107 174.700 0.010 0.000 1.078 107 T CA 0.966 63.070 62.100 0.006 0.000 1.132 107 T CB 0.493 69.363 68.868 0.003 0.000 0.900 107 T HN 0.559 nan 8.240 nan 0.000 0.480 108 G N 1.848 110.653 108.800 0.009 0.000 2.268 108 G HA2 -0.241 3.731 3.960 0.019 0.000 0.240 108 G HA3 -0.241 3.731 3.960 0.019 0.000 0.240 108 G C 0.017 174.926 174.900 0.014 0.000 1.010 108 G CA -0.061 45.046 45.100 0.012 0.000 0.618 108 G HN 0.631 nan 8.290 nan 0.000 0.516 109 N N 1.073 119.782 118.700 0.015 0.000 2.472 109 N HA 0.448 5.200 4.740 0.019 0.000 0.277 109 N C 0.084 175.605 175.510 0.018 0.000 1.081 109 N CA -0.263 52.798 53.050 0.018 0.000 0.973 109 N CB 1.632 40.131 38.487 0.020 0.000 1.105 109 N HN 0.283 nan 8.380 nan 0.000 0.470 110 K N 1.239 121.654 120.400 0.025 0.000 2.412 110 K HA 0.162 4.494 4.320 0.019 0.000 0.281 110 K C -1.036 175.590 176.600 0.042 0.000 1.027 110 K CA -0.067 56.241 56.287 0.036 0.000 0.989 110 K CB 0.318 32.847 32.500 0.047 0.000 0.935 110 K HN 0.234 nan 8.250 nan 0.000 0.475 111 V N 5.627 125.566 119.914 0.041 0.000 2.384 111 V HA 0.210 4.342 4.120 0.019 0.000 0.287 111 V C -0.099 176.041 176.094 0.076 0.000 1.020 111 V CA -0.866 61.461 62.300 0.044 0.000 0.850 111 V CB 1.170 32.996 31.823 0.004 0.000 0.987 111 V HN 0.760 nan 8.190 nan 0.000 0.436 112 H N 3.141 122.214 119.070 0.004 0.000 2.487 112 H HA 0.689 5.257 4.556 0.019 0.000 0.333 112 H C -0.260 175.075 175.328 0.012 0.000 1.114 112 H CA -0.251 55.804 56.048 0.012 0.000 1.310 112 H CB 1.935 31.711 29.762 0.023 0.000 1.462 112 H HN 0.771 nan 8.280 nan 0.000 0.516 113 A N 6.191 128.819 122.820 -0.321 0.000 2.303 113 A HA 0.533 4.865 4.320 0.019 0.000 0.320 113 A C -0.611 176.897 177.584 -0.127 0.000 1.192 113 A CA -0.641 51.296 52.037 -0.167 0.000 0.821 113 A CB 0.372 19.278 19.000 -0.156 0.000 1.188 113 A HN 0.663 nan 8.150 nan 0.000 0.492 114 I N 1.807 122.389 120.570 0.021 0.000 2.478 114 I HA 0.251 4.433 4.170 0.019 0.000 0.287 114 I C 0.021 176.175 176.117 0.061 0.000 1.042 114 I CA -0.433 60.916 61.300 0.080 0.000 1.067 114 I CB 2.059 40.172 38.000 0.189 0.000 1.233 114 I HN 0.789 nan 8.210 nan 0.000 0.431 115 Q N 4.929 124.755 119.800 0.042 0.000 2.297 115 Q HA 0.290 4.641 4.340 0.019 0.000 0.267 115 Q C -1.192 174.845 176.000 0.062 0.000 1.006 115 Q CA 0.217 56.042 55.803 0.037 0.000 0.896 115 Q CB 1.099 29.852 28.738 0.024 0.000 1.186 115 Q HN 0.754 nan 8.270 nan 0.000 0.392 116 C N 4.504 123.843 119.300 0.065 0.000 2.871 116 C HA 0.269 4.740 4.460 0.019 0.000 0.378 116 C C -1.475 173.560 174.990 0.076 0.000 1.052 116 C CA -0.855 58.215 59.018 0.087 0.000 1.250 116 C CB 1.577 29.401 27.740 0.140 0.000 1.689 116 C HN 0.904 nan 8.230 nan 0.000 0.506 117 D N 3.154 123.601 120.400 0.077 0.000 2.347 117 D HA 0.227 4.879 4.640 0.019 0.000 0.235 117 D C 1.311 177.681 176.300 0.116 0.000 1.149 117 D CA -0.072 53.977 54.000 0.081 0.000 0.850 117 D CB 1.755 42.598 40.800 0.071 0.000 1.061 117 D HN 0.617 nan 8.370 nan 0.000 0.487 118 V N 3.501 123.490 119.914 0.125 0.000 2.913 118 V HA -0.147 3.984 4.120 0.019 0.000 0.260 118 V C 1.931 178.182 176.094 0.260 0.000 1.098 118 V CA 1.244 63.652 62.300 0.180 0.000 1.121 118 V CB -0.809 31.102 31.823 0.146 0.000 0.714 118 V HN 0.589 nan 8.190 nan 0.000 0.487 119 R N 0.796 121.423 120.500 0.211 0.000 2.313 119 R HA 0.073 4.424 4.340 0.019 0.000 0.199 119 R C 0.303 176.805 176.300 0.336 0.000 0.958 119 R CA 0.747 57.019 56.100 0.287 0.000 1.047 119 R CB -0.403 29.995 30.300 0.164 0.000 0.955 119 R HN 0.517 nan 8.270 nan 0.000 0.481 120 D N 1.825 122.350 120.400 0.208 0.000 2.412 120 D HA 0.204 4.856 4.640 0.019 0.000 0.224 120 D C -1.895 174.399 176.300 -0.010 0.000 1.093 120 D CA -2.747 51.304 54.000 0.085 0.000 0.850 120 D CB 2.044 42.882 40.800 0.063 0.000 1.046 120 D HN -0.096 nan 8.370 nan 0.000 0.507 121 P HA -0.051 nan 4.420 nan 0.000 0.219 121 P C 0.745 177.931 177.300 -0.189 0.000 1.150 121 P CA 0.639 63.478 63.100 -0.435 0.000 0.814 121 P CB 0.547 31.770 31.700 -0.794 0.000 0.787 122 D N -1.007 119.319 120.400 -0.123 0.000 2.117 122 D HA -0.107 4.544 4.640 0.019 0.000 0.198 122 D C 1.924 178.206 176.300 -0.029 0.000 0.982 122 D CA 1.170 55.130 54.000 -0.067 0.000 0.828 122 D CB -0.543 40.229 40.800 -0.047 0.000 0.967 122 D HN 0.168 nan 8.370 nan 0.000 0.464 123 M N 0.345 119.941 119.600 -0.007 0.000 2.213 123 M HA -0.132 4.359 4.480 0.019 0.000 0.263 123 M C 2.121 178.445 176.300 0.041 0.000 1.062 123 M CA 0.758 56.073 55.300 0.025 0.000 1.105 123 M CB 0.213 32.840 32.600 0.045 0.000 1.385 123 M HN -0.136 nan 8.290 nan 0.000 0.417 124 V N -0.124 119.816 119.914 0.044 0.000 2.358 124 V HA -0.297 3.835 4.120 0.019 0.000 0.246 124 V C 2.188 178.293 176.094 0.018 0.000 1.047 124 V CA 1.970 64.312 62.300 0.070 0.000 1.035 124 V CB -0.810 31.084 31.823 0.118 0.000 0.658 124 V HN 0.557 nan 8.190 nan 0.000 0.452 125 Q N 0.432 120.224 119.800 -0.012 0.000 2.045 125 Q HA -0.283 4.069 4.340 0.019 0.000 0.206 125 Q C 2.114 178.096 176.000 -0.030 0.000 0.991 125 Q CA 2.550 58.337 55.803 -0.028 0.000 0.851 125 Q CB -0.237 28.477 28.738 -0.039 0.000 0.911 125 Q HN 0.779 nan 8.270 nan 0.000 0.418 126 N N -1.100 117.590 118.700 -0.017 0.000 2.120 126 N HA -0.125 4.626 4.740 0.019 0.000 0.188 126 N C 1.702 177.207 175.510 -0.009 0.000 1.024 126 N CA 1.501 54.544 53.050 -0.012 0.000 0.852 126 N CB -0.061 38.427 38.487 0.002 0.000 1.003 126 N HN 0.194 nan 8.380 nan 0.000 0.424 127 T N 0.638 115.198 114.554 0.009 0.000 2.708 127 T HA -0.082 4.280 4.350 0.019 0.000 0.266 127 T C 2.144 176.801 174.700 -0.071 0.000 1.037 127 T CA 0.840 62.956 62.100 0.027 0.000 1.146 127 T CB -0.218 68.715 68.868 0.108 0.000 0.865 127 T HN 0.004 nan 8.240 nan 0.000 0.435 128 V N 1.174 121.005 119.914 -0.138 0.000 2.427 128 V HA -0.147 3.984 4.120 0.019 0.000 0.248 128 V C 2.677 178.663 176.094 -0.181 0.000 1.051 128 V CA 1.843 64.000 62.300 -0.239 0.000 1.048 128 V CB -0.813 30.894 31.823 -0.194 0.000 0.666 128 V HN 0.492 nan 8.190 nan 0.000 0.456 129 S N -0.429 115.201 115.700 -0.116 0.000 2.359 129 S HA -0.297 4.185 4.470 0.019 0.000 0.224 129 S C 2.114 176.651 174.600 -0.104 0.000 1.035 129 S CA 2.211 60.349 58.200 -0.103 0.000 1.018 129 S CB -0.263 62.898 63.200 -0.065 0.000 0.876 129 S HN 0.734 nan 8.310 nan 0.000 0.448 130 E N 0.009 120.166 120.200 -0.072 0.000 2.077 130 E HA -0.164 4.197 4.350 0.019 0.000 0.193 130 E C 2.156 178.703 176.600 -0.090 0.000 0.989 130 E CA 1.304 57.672 56.400 -0.054 0.000 0.800 130 E CB -0.309 29.398 29.700 0.012 0.000 0.746 130 E HN 0.511 nan 8.360 nan 0.000 0.452 131 L N 1.127 122.289 121.223 -0.102 0.000 1.990 131 L HA -0.208 4.143 4.340 0.019 0.000 0.213 131 L C 2.095 178.861 176.870 -0.174 0.000 1.072 131 L CA 1.845 56.610 54.840 -0.125 0.000 0.755 131 L CB -0.473 41.439 42.059 -0.244 0.000 0.889 131 L HN 0.230 nan 8.230 nan 0.000 0.432 132 I N -0.676 119.754 120.570 -0.233 0.000 2.315 132 I HA -0.272 3.910 4.170 0.019 0.000 0.248 132 I C 2.599 178.583 176.117 -0.222 0.000 1.117 132 I CA 1.503 62.616 61.300 -0.312 0.000 1.404 132 I CB -0.337 37.389 38.000 -0.456 0.000 1.071 132 I HN 0.328 nan 8.210 nan 0.000 0.419 133 K N 0.619 120.917 120.400 -0.169 0.000 2.025 133 K HA -0.144 4.188 4.320 0.019 0.000 0.207 133 K C 2.030 178.548 176.600 -0.136 0.000 1.049 133 K CA 1.727 57.936 56.287 -0.129 0.000 0.933 133 K CB 0.071 32.511 32.500 -0.100 0.000 0.714 133 K HN 0.322 nan 8.250 nan 0.000 0.438 134 V N -2.856 116.951 119.914 -0.178 0.000 2.788 134 V HA 0.189 4.321 4.120 0.019 0.000 0.251 134 V C 1.529 177.506 176.094 -0.195 0.000 1.068 134 V CA 1.341 63.492 62.300 -0.249 0.000 1.090 134 V CB 0.392 31.898 31.823 -0.529 0.000 0.710 134 V HN 0.271 nan 8.190 nan 0.000 0.467 135 A N -0.544 122.188 122.820 -0.146 0.000 1.975 135 A HA 0.746 5.077 4.320 0.019 0.000 0.197 135 A C 1.341 178.884 177.584 -0.069 0.000 1.537 135 A CA 0.929 52.913 52.037 -0.087 0.000 0.972 135 A CB 0.467 19.437 19.000 -0.051 0.000 1.019 135 A HN 1.828 nan 8.150 nan 0.000 0.488 136 G N -1.399 107.338 108.800 -0.105 0.000 2.371 136 G HA2 0.201 4.173 3.960 0.019 0.000 0.663 136 G HA3 0.201 4.173 3.960 0.019 0.000 0.663 136 G C -1.070 173.748 174.900 -0.137 0.000 1.311 136 G CA -0.522 44.517 45.100 -0.100 0.000 0.985 136 G HN 0.620 nan 8.290 nan 0.000 0.566 137 H N 1.753 120.788 119.070 -0.058 0.000 2.964 137 H HA 0.371 4.939 4.556 0.019 0.000 0.328 137 H C -1.587 173.703 175.328 -0.064 0.000 1.030 137 H CA 0.614 56.620 56.048 -0.069 0.000 1.445 137 H CB 0.729 30.454 29.762 -0.061 0.000 1.449 137 H HN 0.421 nan 8.280 nan 0.000 0.581 138 P HA 0.032 nan 4.420 nan 0.000 0.275 138 P C -0.486 176.793 177.300 -0.035 0.000 1.227 138 P CA -0.267 62.818 63.100 -0.025 0.000 0.781 138 P CB 1.038 32.694 31.700 -0.074 0.000 0.906 139 N N 1.264 119.949 118.700 -0.026 0.000 2.356 139 N HA 0.181 4.932 4.740 0.019 0.000 0.178 139 N C 0.167 175.632 175.510 -0.075 0.000 1.075 139 N CA 0.349 53.381 53.050 -0.030 0.000 0.889 139 N CB 0.111 38.608 38.487 0.017 0.000 0.999 139 N HN 0.375 nan 8.380 nan 0.000 0.464 140 I N 0.796 121.310 120.570 -0.094 0.000 2.534 140 I HA 0.310 4.492 4.170 0.019 0.000 0.288 140 I C -1.291 174.711 176.117 -0.191 0.000 1.077 140 I CA -0.878 60.344 61.300 -0.129 0.000 1.051 140 I CB 2.619 40.594 38.000 -0.041 0.000 1.234 140 I HN -0.303 nan 8.210 nan 0.000 0.425 141 V N 7.291 126.994 119.914 -0.351 0.000 2.407 141 V HA 0.471 4.603 4.120 0.019 0.000 0.291 141 V C -0.173 175.845 176.094 -0.127 0.000 1.018 141 V CA -0.392 61.737 62.300 -0.284 0.000 0.842 141 V CB 1.851 33.234 31.823 -0.733 0.000 0.996 141 V HN 0.470 nan 8.190 nan 0.000 0.426 142 I N 4.620 125.163 120.570 -0.046 0.000 2.359 142 I HA 0.379 4.561 4.170 0.019 0.000 0.284 142 I C 0.022 176.136 176.117 -0.006 0.000 1.018 142 I CA -0.356 60.925 61.300 -0.032 0.000 1.173 142 I CB 1.162 39.114 38.000 -0.079 0.000 1.326 142 I HN 0.521 nan 8.210 nan 0.000 0.462 143 N N 5.524 124.264 118.700 0.066 0.000 2.555 143 N HA 0.051 4.803 4.740 0.019 0.000 0.244 143 N C 0.426 175.945 175.510 0.015 0.000 1.114 143 N CA 0.174 53.267 53.050 0.071 0.000 0.963 143 N CB 0.750 39.322 38.487 0.141 0.000 1.276 143 N HN 0.629 nan 8.380 nan 0.000 0.510 144 N N 1.099 119.782 118.700 -0.027 0.000 2.317 144 N HA 0.064 4.816 4.740 0.019 0.000 0.199 144 N C 0.087 175.571 175.510 -0.044 0.000 1.145 144 N CA -0.265 52.758 53.050 -0.043 0.000 0.882 144 N CB 0.423 38.869 38.487 -0.068 0.000 1.113 144 N HN 0.355 nan 8.380 nan 0.000 0.486 145 A N 0.475 123.270 122.820 -0.042 0.000 2.511 145 A HA 0.579 4.911 4.320 0.019 0.000 0.242 145 A C 0.154 177.716 177.584 -0.036 0.000 1.069 145 A CA 0.442 52.457 52.037 -0.037 0.000 0.763 145 A CB -0.109 18.876 19.000 -0.024 0.000 1.001 145 A HN 0.486 nan 8.150 nan 0.000 0.498 146 A N 1.285 124.078 122.820 -0.045 0.000 2.599 146 A HA 0.884 5.216 4.320 0.019 0.000 0.290 146 A C -0.157 177.379 177.584 -0.079 0.000 1.101 146 A CA -0.059 51.940 52.037 -0.062 0.000 0.674 146 A CB 0.947 19.909 19.000 -0.064 0.000 1.277 146 A HN 2.190 nan 8.150 nan 0.000 0.419 147 G N -0.230 108.495 108.800 -0.125 0.000 2.619 147 G HA2 0.607 4.579 3.960 0.019 0.000 0.296 147 G HA3 0.607 4.579 3.960 0.019 0.000 0.296 147 G C -1.674 173.054 174.900 -0.287 0.000 1.334 147 G CA -0.552 44.434 45.100 -0.190 0.000 0.934 147 G HN 0.955 nan 8.290 nan 0.000 0.476 148 N N -1.024 117.449 118.700 -0.378 0.000 2.555 148 N HA 0.514 5.265 4.740 0.019 0.000 0.265 148 N C -1.821 173.446 175.510 -0.405 0.000 1.135 148 N CA -0.691 52.123 53.050 -0.393 0.000 0.925 148 N CB 1.509 39.917 38.487 -0.131 0.000 1.662 148 N HN 0.332 nan 8.380 nan 0.000 0.489 149 F N 1.763 121.690 119.950 -0.039 0.000 2.508 149 F HA 0.601 5.138 4.527 0.017 0.000 0.325 149 F C 0.396 176.178 175.800 -0.029 0.000 1.090 149 F CA -1.030 56.954 58.000 -0.027 0.000 0.945 149 F CB 1.753 40.738 39.000 -0.026 0.000 1.156 149 F HN 0.172 nan 8.300 nan 0.000 0.463 150 I N 2.623 123.301 120.570 0.179 0.000 2.307 150 I HA 0.409 4.591 4.170 0.019 0.000 0.289 150 I C -0.206 175.989 176.117 0.129 0.000 1.021 150 I CA 0.022 61.387 61.300 0.109 0.000 1.224 150 I CB 1.176 39.206 38.000 0.049 0.000 1.376 150 I HN 0.583 nan 8.210 nan 0.000 0.470 151 S N 7.405 123.210 115.700 0.175 0.000 2.543 151 S HA 0.525 5.006 4.470 0.019 0.000 0.274 151 S C -2.952 171.811 174.600 0.271 0.000 1.149 151 S CA -1.165 57.142 58.200 0.179 0.000 0.866 151 S CB 1.946 65.212 63.200 0.109 0.000 1.111 151 S HN 0.132 nan 8.310 nan 0.000 0.457 152 P HA 0.184 nan 4.420 nan 0.000 0.265 152 P C 0.695 178.033 177.300 0.064 0.000 1.193 152 P CA 0.057 63.272 63.100 0.192 0.000 0.765 152 P CB 0.305 32.125 31.700 0.199 0.000 0.823 153 T N 1.767 116.308 114.554 -0.023 0.000 2.803 153 T HA -0.169 4.193 4.350 0.019 0.000 0.269 153 T C 1.169 175.922 174.700 0.088 0.000 1.052 153 T CA 1.605 63.740 62.100 0.060 0.000 1.136 153 T CB -0.464 68.440 68.868 0.060 0.000 0.864 153 T HN 0.539 nan 8.240 nan 0.000 0.467 154 E N 1.154 121.380 120.200 0.044 0.000 2.265 154 E HA -0.083 4.279 4.350 0.019 0.000 0.196 154 E C 2.150 178.777 176.600 0.044 0.000 0.996 154 E CA 0.700 57.123 56.400 0.039 0.000 0.832 154 E CB -0.174 29.540 29.700 0.023 0.000 0.756 154 E HN 0.410 nan 8.360 nan 0.000 0.491 155 R N 0.305 120.836 120.500 0.051 0.000 2.276 155 R HA 0.162 4.513 4.340 0.019 0.000 0.196 155 R C 0.264 176.585 176.300 0.035 0.000 0.961 155 R CA 0.100 56.222 56.100 0.036 0.000 1.024 155 R CB -0.125 30.194 30.300 0.031 0.000 0.940 155 R HN 0.216 nan 8.270 nan 0.000 0.480 156 L N 2.487 123.756 121.223 0.077 0.000 2.331 156 L HA 0.094 4.445 4.340 0.019 0.000 0.278 156 L C 0.832 177.767 176.870 0.108 0.000 1.106 156 L CA -0.341 54.563 54.840 0.107 0.000 0.824 156 L CB 1.124 43.316 42.059 0.222 0.000 1.142 156 L HN 0.056 nan 8.230 nan 0.000 0.443 157 S N 2.337 118.087 115.700 0.084 0.000 2.617 157 S HA 0.330 4.812 4.470 0.019 0.000 0.269 157 S C -1.844 172.835 174.600 0.133 0.000 1.292 157 S CA -1.201 57.046 58.200 0.078 0.000 1.010 157 S CB 1.208 64.435 63.200 0.045 0.000 0.944 157 S HN 0.405 nan 8.310 nan 0.000 0.536 158 P HA -0.119 nan 4.420 nan 0.000 0.216 158 P C 1.209 178.599 177.300 0.150 0.000 1.150 158 P CA 1.335 64.491 63.100 0.093 0.000 0.843 158 P CB -0.092 31.625 31.700 0.028 0.000 0.787 159 N N -0.539 118.236 118.700 0.125 0.000 2.188 159 N HA -0.113 4.639 4.740 0.019 0.000 0.184 159 N C 1.606 177.233 175.510 0.196 0.000 1.018 159 N CA 1.331 54.462 53.050 0.135 0.000 0.858 159 N CB -0.738 37.804 38.487 0.092 0.000 0.989 159 N HN -0.045 nan 8.380 nan 0.000 0.426 160 A N 0.108 123.054 122.820 0.210 0.000 1.902 160 A HA -0.150 4.182 4.320 0.019 0.000 0.217 160 A C 2.112 179.951 177.584 0.425 0.000 1.181 160 A CA 1.148 53.375 52.037 0.316 0.000 0.623 160 A CB -1.251 17.841 19.000 0.154 0.000 0.818 160 A HN 0.644 nan 8.150 nan 0.000 0.443 161 W N 1.246 122.647 121.300 0.170 0.000 2.354 161 W HA -0.210 4.463 4.660 0.021 0.000 0.315 161 W C 2.095 178.661 176.519 0.079 0.000 1.206 161 W CA 2.390 59.805 57.345 0.116 0.000 1.290 161 W CB -0.505 28.996 29.460 0.068 0.000 1.152 161 W HN 0.370 nan 8.180 nan 0.000 0.489 162 K N 0.186 120.846 120.400 0.433 0.000 2.074 162 K HA -0.195 4.136 4.320 0.019 0.000 0.209 162 K C 1.991 178.694 176.600 0.172 0.000 1.048 162 K CA 2.735 59.187 56.287 0.276 0.000 0.926 162 K CB -0.728 31.885 32.500 0.187 0.000 0.713 162 K HN -0.036 nan 8.250 nan 0.000 0.444 163 T N 1.394 116.047 114.554 0.165 0.000 2.684 163 T HA -0.116 4.246 4.350 0.019 0.000 0.267 163 T C 1.624 176.329 174.700 0.009 0.000 1.036 163 T CA 1.503 63.670 62.100 0.111 0.000 1.148 163 T CB -0.152 68.828 68.868 0.187 0.000 0.863 163 T HN 0.106 nan 8.240 nan 0.000 0.436 164 I N 1.590 122.120 120.570 -0.068 0.000 2.202 164 I HA -0.104 4.077 4.170 0.019 0.000 0.242 164 I C 2.664 178.711 176.117 -0.116 0.000 1.091 164 I CA 1.424 62.604 61.300 -0.199 0.000 1.368 164 I CB -1.952 35.832 38.000 -0.360 0.000 1.058 164 I HN 0.254 nan 8.210 nan 0.000 0.410 165 T N 1.013 115.539 114.554 -0.046 0.000 2.720 165 T HA -0.195 4.167 4.350 0.019 0.000 0.268 165 T C 1.546 176.237 174.700 -0.016 0.000 1.037 165 T CA 1.782 63.887 62.100 0.009 0.000 1.144 165 T CB -0.288 68.665 68.868 0.141 0.000 0.864 165 T HN 0.257 nan 8.240 nan 0.000 0.444 166 D N 0.808 121.214 120.400 0.009 0.000 2.097 166 D HA -0.018 4.634 4.640 0.019 0.000 0.195 166 D C 2.074 178.357 176.300 -0.028 0.000 0.989 166 D CA 0.851 54.852 54.000 0.001 0.000 0.827 166 D CB -0.398 40.437 40.800 0.058 0.000 0.966 166 D HN 0.371 nan 8.370 nan 0.000 0.456 167 I N -0.000 120.555 120.570 -0.024 0.000 2.202 167 I HA -0.201 3.980 4.170 0.019 0.000 0.242 167 I C 2.348 178.436 176.117 -0.048 0.000 1.091 167 I CA 0.612 61.897 61.300 -0.025 0.000 1.368 167 I CB -0.141 37.835 38.000 -0.039 0.000 1.058 167 I HN -0.101 nan 8.210 nan 0.000 0.410 168 V N 0.262 120.135 119.914 -0.070 0.000 2.256 168 V HA -0.191 3.940 4.120 0.019 0.000 0.240 168 V C 2.146 178.195 176.094 -0.076 0.000 1.036 168 V CA 1.499 63.757 62.300 -0.071 0.000 1.008 168 V CB -0.488 31.285 31.823 -0.083 0.000 0.648 168 V HN 0.293 nan 8.190 nan 0.000 0.453 169 L N 0.526 121.695 121.223 -0.091 0.000 2.034 169 L HA 0.039 4.391 4.340 0.019 0.000 0.203 169 L C 2.166 178.916 176.870 -0.201 0.000 1.074 169 L CA 1.843 56.616 54.840 -0.110 0.000 0.748 169 L CB -1.105 40.905 42.059 -0.080 0.000 0.905 169 L HN 0.251 nan 8.230 nan 0.000 0.439 170 N N 0.265 118.797 118.700 -0.280 0.000 2.166 170 N HA -0.108 4.644 4.740 0.019 0.000 0.186 170 N C 1.766 176.827 175.510 -0.748 0.000 1.019 170 N CA 1.368 54.034 53.050 -0.639 0.000 0.856 170 N CB -0.815 37.310 38.487 -0.603 0.000 0.993 170 N HN 0.534 nan 8.380 nan 0.000 0.426 171 G N 0.213 108.835 108.800 -0.296 0.000 2.446 171 G HA2 -0.237 3.734 3.960 0.019 0.000 0.217 171 G HA3 -0.237 3.734 3.960 0.019 0.000 0.217 171 G C 1.627 176.525 174.900 -0.004 0.000 1.168 171 G CA 1.456 46.516 45.100 -0.067 0.000 0.771 171 G HN 0.263 nan 8.290 nan 0.000 0.551 172 T N 1.511 116.047 114.554 -0.030 0.000 2.746 172 T HA 0.038 4.399 4.350 0.019 0.000 0.267 172 T C 2.810 177.538 174.700 0.046 0.000 1.039 172 T CA 1.507 63.632 62.100 0.042 0.000 1.142 172 T CB -0.362 68.520 68.868 0.024 0.000 0.866 172 T HN 0.381 nan 8.240 nan 0.000 0.444 173 A N 0.905 123.675 122.820 -0.084 0.000 1.883 173 A HA -0.035 4.297 4.320 0.019 0.000 0.217 173 A C 2.058 179.712 177.584 0.117 0.000 1.186 173 A CA 1.421 53.418 52.037 -0.066 0.000 0.624 173 A CB -1.088 17.785 19.000 -0.211 0.000 0.822 173 A HN 0.581 nan 8.150 nan 0.000 0.444 174 F N -0.358 119.645 119.950 0.089 0.000 2.102 174 F HA -0.179 4.361 4.527 0.021 0.000 0.298 174 F C 2.486 178.363 175.800 0.128 0.000 1.105 174 F CA 0.884 58.941 58.000 0.095 0.000 1.239 174 F CB -0.345 38.703 39.000 0.080 0.000 0.991 174 F HN 0.041 nan 8.300 nan 0.000 0.474 175 V N -0.079 120.042 119.914 0.345 0.000 2.287 175 V HA -0.309 3.823 4.120 0.019 0.000 0.248 175 V C 2.221 178.518 176.094 0.339 0.000 1.053 175 V CA 2.438 64.925 62.300 0.312 0.000 1.027 175 V CB -1.005 31.026 31.823 0.348 0.000 0.646 175 V HN 0.399 nan 8.190 nan 0.000 0.447 176 T N 0.014 114.784 114.554 0.359 0.000 2.708 176 T HA -0.132 4.230 4.350 0.019 0.000 0.266 176 T C 1.932 176.876 174.700 0.407 0.000 1.037 176 T CA 1.418 63.776 62.100 0.430 0.000 1.146 176 T CB -0.289 68.749 68.868 0.283 0.000 0.865 176 T HN 0.257 nan 8.240 nan 0.000 0.435 177 L N 0.601 122.019 121.223 0.325 0.000 2.012 177 L HA -0.167 4.184 4.340 0.019 0.000 0.210 177 L C 2.792 179.819 176.870 0.261 0.000 1.073 177 L CA 1.743 56.782 54.840 0.332 0.000 0.748 177 L CB -0.291 41.933 42.059 0.274 0.000 0.891 177 L HN 0.257 nan 8.230 nan 0.000 0.431 178 E N 0.440 120.765 120.200 0.208 0.000 2.028 178 E HA -0.183 4.179 4.350 0.019 0.000 0.190 178 E C 2.022 178.676 176.600 0.090 0.000 0.984 178 E CA 1.375 57.844 56.400 0.114 0.000 0.800 178 E CB -0.229 29.518 29.700 0.077 0.000 0.758 178 E HN 0.455 nan 8.360 nan 0.000 0.448 179 I N 0.149 120.801 120.570 0.137 0.000 2.179 179 I HA -0.204 3.977 4.170 0.019 0.000 0.242 179 I C 2.373 178.582 176.117 0.153 0.000 1.088 179 I CA 1.272 62.648 61.300 0.127 0.000 1.357 179 I CB -0.704 37.398 38.000 0.171 0.000 1.051 179 I HN 0.271 nan 8.210 nan 0.000 0.409 180 G N 0.868 109.805 108.800 0.228 0.000 2.446 180 G HA2 -0.269 3.702 3.960 0.019 0.000 0.217 180 G HA3 -0.269 3.702 3.960 0.019 0.000 0.217 180 G C 1.738 176.446 174.900 -0.319 0.000 1.168 180 G CA 0.781 45.834 45.100 -0.078 0.000 0.771 180 G HN 0.316 nan 8.290 nan 0.000 0.551 181 K N -0.254 120.060 120.400 -0.143 0.000 2.032 181 K HA -0.106 4.225 4.320 0.019 0.000 0.209 181 K C 2.793 179.305 176.600 -0.147 0.000 1.048 181 K CA 1.385 57.576 56.287 -0.159 0.000 0.927 181 K CB -0.089 32.384 32.500 -0.044 0.000 0.712 181 K HN 0.202 nan 8.250 nan 0.000 0.441 182 Q N 0.514 120.276 119.800 -0.064 0.000 2.167 182 Q HA -0.073 4.279 4.340 0.019 0.000 0.202 182 Q C 2.215 178.200 176.000 -0.025 0.000 0.970 182 Q CA 1.106 56.907 55.803 -0.004 0.000 0.855 182 Q CB -0.134 28.637 28.738 0.055 0.000 0.911 182 Q HN 0.374 nan 8.270 nan 0.000 0.438 183 L N -0.104 121.077 121.223 -0.071 0.000 2.056 183 L HA -0.124 4.228 4.340 0.019 0.000 0.207 183 L C 2.352 179.073 176.870 -0.250 0.000 1.078 183 L CA 0.735 55.496 54.840 -0.131 0.000 0.749 183 L CB -0.407 41.618 42.059 -0.057 0.000 0.901 183 L HN 0.138 nan 8.230 nan 0.000 0.433 184 I N -0.113 120.224 120.570 -0.388 0.000 2.226 184 I HA -0.314 3.867 4.170 0.019 0.000 0.245 184 I C 2.716 178.649 176.117 -0.306 0.000 1.100 184 I CA 1.323 62.306 61.300 -0.528 0.000 1.374 184 I CB -0.306 37.153 38.000 -0.902 0.000 1.057 184 I HN 0.220 nan 8.210 nan 0.000 0.413 185 K N 1.203 121.464 120.400 -0.232 0.000 2.063 185 K HA -0.191 4.141 4.320 0.019 0.000 0.208 185 K C 1.979 178.494 176.600 -0.143 0.000 1.048 185 K CA 1.715 57.914 56.287 -0.147 0.000 0.928 185 K CB -0.102 32.343 32.500 -0.092 0.000 0.713 185 K HN 0.337 nan 8.250 nan 0.000 0.442 186 A N 0.206 122.903 122.820 -0.206 0.000 2.208 186 A HA -0.022 4.310 4.320 0.019 0.000 0.209 186 A C 0.519 177.969 177.584 -0.224 0.000 1.161 186 A CA 0.521 52.387 52.037 -0.285 0.000 0.782 186 A CB -0.092 18.485 19.000 -0.706 0.000 0.816 186 A HN 0.555 nan 8.150 nan 0.000 0.477 187 Q N -1.199 118.498 119.800 -0.171 0.000 2.468 187 Q HA -0.178 4.174 4.340 0.019 0.000 0.289 187 Q C -0.686 175.251 176.000 -0.105 0.000 1.299 187 Q CA 1.193 56.933 55.803 -0.105 0.000 0.838 187 Q CB -1.342 27.357 28.738 -0.065 0.000 1.195 187 Q HN 0.729 nan 8.270 nan 0.000 0.456 188 K N -1.058 119.256 120.400 -0.144 0.000 2.328 188 K HA 0.749 5.080 4.320 0.019 0.000 0.246 188 K C 0.252 176.822 176.600 -0.049 0.000 0.955 188 K CA -0.281 55.939 56.287 -0.111 0.000 0.817 188 K CB 1.876 34.266 32.500 -0.184 0.000 1.208 188 K HN 0.150 nan 8.250 nan 0.000 0.432 189 G N 0.051 108.847 108.800 -0.008 0.000 2.601 189 G HA2 0.825 4.797 3.960 0.019 0.000 0.317 189 G HA3 0.825 4.797 3.960 0.019 0.000 0.317 189 G C -1.358 173.561 174.900 0.032 0.000 1.246 189 G CA -0.641 44.483 45.100 0.041 0.000 1.012 189 G HN 0.637 nan 8.290 nan 0.000 0.494 190 A N -1.648 121.208 122.820 0.059 0.000 2.608 190 A HA 0.813 5.144 4.320 0.019 0.000 0.292 190 A C -0.663 176.912 177.584 -0.015 0.000 1.066 190 A CA 0.019 52.042 52.037 -0.022 0.000 0.676 190 A CB 0.915 19.828 19.000 -0.144 0.000 1.277 190 A HN 2.115 nan 8.150 nan 0.000 0.413 191 A N 0.558 123.321 122.820 -0.094 0.000 2.274 191 A HA 0.754 5.086 4.320 0.019 0.000 0.309 191 A C -1.016 176.444 177.584 -0.205 0.000 1.226 191 A CA -0.180 51.808 52.037 -0.082 0.000 0.853 191 A CB -0.177 18.796 19.000 -0.045 0.000 1.146 191 A HN 0.768 nan 8.150 nan 0.000 0.518 192 F N 1.369 121.123 119.950 -0.326 0.000 2.450 192 F HA 0.650 5.188 4.527 0.018 0.000 0.332 192 F C -0.088 175.644 175.800 -0.112 0.000 1.093 192 F CA -0.658 57.177 58.000 -0.275 0.000 1.003 192 F CB 2.063 40.685 39.000 -0.630 0.000 1.151 192 F HN 0.444 nan 8.300 nan 0.000 0.474 193 L N 2.035 123.336 121.223 0.131 0.000 2.470 193 L HA 0.578 4.929 4.340 0.019 0.000 0.268 193 L C -1.012 175.926 176.870 0.113 0.000 0.964 193 L CA -0.012 54.886 54.840 0.098 0.000 0.839 193 L CB 1.918 43.991 42.059 0.022 0.000 1.276 193 L HN 0.446 nan 8.230 nan 0.000 0.403 194 S N 5.449 121.217 115.700 0.112 0.000 2.475 194 S HA 0.670 5.152 4.470 0.019 0.000 0.298 194 S C -0.501 174.115 174.600 0.026 0.000 1.119 194 S CA -0.540 57.706 58.200 0.077 0.000 1.085 194 S CB 1.170 64.423 63.200 0.088 0.000 1.028 194 S HN 0.430 nan 8.310 nan 0.000 0.489 195 I N 4.267 124.838 120.570 0.000 0.000 2.304 195 I HA 0.249 4.431 4.170 0.019 0.000 0.291 195 I C 1.316 177.408 176.117 -0.042 0.000 1.018 195 I CA -0.147 61.139 61.300 -0.024 0.000 1.260 195 I CB 0.053 38.032 38.000 -0.035 0.000 1.390 195 I HN 0.752 nan 8.210 nan 0.000 0.475 196 T N 2.275 116.794 114.554 -0.057 0.000 2.579 196 T HA 0.509 4.870 4.350 0.019 0.000 0.214 196 T C 0.396 174.994 174.700 -0.169 0.000 0.899 196 T CA -0.248 61.788 62.100 -0.108 0.000 1.323 196 T CB 1.451 70.258 68.868 -0.103 0.000 2.982 196 T HN 0.547 nan 8.240 nan 0.000 0.440 197 T N -0.896 113.505 114.554 -0.254 0.000 2.840 197 T HA 0.412 4.774 4.350 0.019 0.000 0.317 197 T C 0.906 175.426 174.700 -0.300 0.000 1.401 197 T CA -0.272 61.605 62.100 -0.373 0.000 1.028 197 T CB 1.090 69.442 68.868 -0.860 0.000 1.317 197 T HN 0.736 nan 8.240 nan 0.000 0.495 198 I N 1.201 121.657 120.570 -0.191 0.000 2.454 198 I HA 0.034 4.215 4.170 0.019 0.000 0.254 198 I C 1.684 177.779 176.117 -0.035 0.000 1.156 198 I CA 1.257 62.514 61.300 -0.071 0.000 1.433 198 I CB -0.637 37.364 38.000 0.002 0.000 1.082 198 I HN 0.736 nan 8.210 nan 0.000 0.432 199 Y N 0.866 121.168 120.300 0.004 0.000 2.490 199 Y HA 0.600 5.154 4.550 0.007 0.000 0.281 199 Y C 2.261 178.157 175.900 -0.005 0.000 1.174 199 Y CA -0.282 57.819 58.100 0.001 0.000 1.295 199 Y CB -1.002 37.459 38.460 0.002 0.000 1.062 199 Y HN 0.076 nan 8.280 nan 0.000 0.522 200 A N 0.916 123.657 122.820 -0.132 0.000 1.969 200 A HA -0.161 4.171 4.320 0.019 0.000 0.218 200 A C 2.210 179.796 177.584 0.004 0.000 1.169 200 A CA 1.624 53.626 52.037 -0.060 0.000 0.635 200 A CB -0.517 18.406 19.000 -0.129 0.000 0.810 200 A HN 0.588 nan 8.150 nan 0.000 0.445 201 E N -0.634 119.569 120.200 0.004 0.000 2.190 201 E HA -0.094 4.268 4.350 0.019 0.000 0.191 201 E C 1.894 178.516 176.600 0.036 0.000 0.978 201 E CA 1.381 57.791 56.400 0.015 0.000 0.839 201 E CB 0.092 29.796 29.700 0.007 0.000 0.787 201 E HN 0.687 nan 8.360 nan 0.000 0.473 202 T N -2.740 111.851 114.554 0.061 0.000 3.037 202 T HA 0.378 4.739 4.350 0.019 0.000 0.252 202 T C 0.989 175.732 174.700 0.071 0.000 1.073 202 T CA 0.199 62.337 62.100 0.063 0.000 1.091 202 T CB 0.465 69.376 68.868 0.071 0.000 0.935 202 T HN 0.323 nan 8.240 nan 0.000 0.488 203 G N 0.396 109.258 108.800 0.104 0.000 2.829 203 G HA2 0.169 4.140 3.960 0.019 0.000 0.628 203 G HA3 0.169 4.140 3.960 0.019 0.000 0.628 203 G C -0.454 174.497 174.900 0.085 0.000 1.412 203 G CA -0.305 44.854 45.100 0.098 0.000 0.864 203 G HN 1.253 nan 8.290 nan 0.000 0.544 204 S N -0.899 114.803 115.700 0.003 0.000 2.583 204 S HA 0.674 5.155 4.470 0.019 0.000 0.294 204 S C 0.433 174.959 174.600 -0.123 0.000 1.121 204 S CA 0.737 58.894 58.200 -0.071 0.000 0.910 204 S CB 0.645 63.727 63.200 -0.197 0.000 1.102 204 S HN 2.400 nan 8.310 nan 0.000 0.451 205 G N 1.927 110.667 108.800 -0.101 0.000 2.614 205 G HA2 0.439 4.410 3.960 0.019 0.000 0.239 205 G HA3 0.439 4.410 3.960 0.019 0.000 0.239 205 G C 0.242 175.051 174.900 -0.151 0.000 1.240 205 G CA 0.371 45.306 45.100 -0.274 0.000 0.842 205 G HN 1.257 nan 8.290 nan 0.000 0.584 206 F N -2.018 117.880 119.950 -0.087 0.000 2.666 206 F HA -0.282 4.245 4.527 -0.001 0.000 0.458 206 F C 1.473 177.189 175.800 -0.139 0.000 0.561 206 F CA 1.340 59.286 58.000 -0.090 0.000 1.129 206 F CB -1.607 37.346 39.000 -0.079 0.000 1.751 206 F HN 0.733 nan 8.300 nan 0.000 0.275 207 V N -3.647 116.194 119.914 -0.122 0.000 2.872 207 V HA 0.416 4.547 4.120 0.019 0.000 0.367 207 V C 0.782 176.714 176.094 -0.270 0.000 1.343 207 V CA -0.049 62.110 62.300 -0.235 0.000 1.219 207 V CB -0.127 31.402 31.823 -0.490 0.000 1.308 207 V HN 0.068 nan 8.190 nan 0.000 0.610 208 V N 1.032 120.787 119.914 -0.265 0.000 2.261 208 V HA -0.049 4.083 4.120 0.019 0.000 0.246 208 V C 0.487 176.240 176.094 -0.568 0.000 1.047 208 V CA 2.736 64.862 62.300 -0.291 0.000 1.015 208 V CB -1.387 30.362 31.823 -0.124 0.000 0.642 208 V HN 0.548 nan 8.190 nan 0.000 0.446 209 P HA -0.169 nan 4.420 nan 0.000 0.216 209 P C 2.065 179.052 177.300 -0.520 0.000 1.150 209 P CA 2.140 64.450 63.100 -1.316 0.000 0.837 209 P CB -0.101 30.731 31.700 -1.446 0.000 0.786 210 S N -0.343 115.161 115.700 -0.327 0.000 2.356 210 S HA -0.140 4.342 4.470 0.019 0.000 0.223 210 S C 2.088 176.723 174.600 0.059 0.000 1.032 210 S CA 1.475 59.616 58.200 -0.097 0.000 1.005 210 S CB -1.051 62.163 63.200 0.023 0.000 0.867 210 S HN 0.121 nan 8.310 nan 0.000 0.449 211 A N 0.775 123.680 122.820 0.142 0.000 1.908 211 A HA -0.046 4.286 4.320 0.019 0.000 0.218 211 A C 2.429 180.065 177.584 0.086 0.000 1.181 211 A CA 2.210 54.390 52.037 0.239 0.000 0.627 211 A CB -1.168 17.953 19.000 0.202 0.000 0.818 211 A HN 0.592 nan 8.150 nan 0.000 0.445 212 S N -0.055 115.666 115.700 0.034 0.000 2.356 212 S HA -0.019 4.462 4.470 0.019 0.000 0.223 212 S C 2.339 176.962 174.600 0.037 0.000 1.032 212 S CA 1.214 59.457 58.200 0.072 0.000 1.005 212 S CB -0.538 62.774 63.200 0.187 0.000 0.867 212 S HN 0.808 nan 8.310 nan 0.000 0.449 213 A N 2.046 124.862 122.820 -0.007 0.000 1.902 213 A HA -0.097 4.235 4.320 0.019 0.000 0.217 213 A C 2.076 179.638 177.584 -0.037 0.000 1.181 213 A CA 1.213 53.235 52.037 -0.026 0.000 0.623 213 A CB -0.341 18.619 19.000 -0.066 0.000 0.818 213 A HN 0.230 nan 8.150 nan 0.000 0.443 214 K N -0.064 120.312 120.400 -0.041 0.000 2.097 214 K HA -0.022 4.309 4.320 0.019 0.000 0.205 214 K C 2.241 178.810 176.600 -0.051 0.000 1.050 214 K CA 1.257 57.506 56.287 -0.064 0.000 0.938 214 K CB -0.723 31.706 32.500 -0.117 0.000 0.718 214 K HN 0.452 nan 8.250 nan 0.000 0.442 215 A N 1.110 123.915 122.820 -0.025 0.000 1.933 215 A HA -0.074 4.258 4.320 0.019 0.000 0.218 215 A C 2.475 180.043 177.584 -0.027 0.000 1.175 215 A CA 2.007 54.033 52.037 -0.018 0.000 0.628 215 A CB -1.045 17.961 19.000 0.009 0.000 0.814 215 A HN 0.375 nan 8.150 nan 0.000 0.444 216 G N -0.491 108.295 108.800 -0.024 0.000 2.440 216 G HA2 -0.143 3.829 3.960 0.019 0.000 0.218 216 G HA3 -0.143 3.829 3.960 0.019 0.000 0.218 216 G C 1.503 176.368 174.900 -0.058 0.000 1.154 216 G CA 1.262 46.339 45.100 -0.039 0.000 0.767 216 G HN 0.322 nan 8.290 nan 0.000 0.552 217 V N 0.785 120.667 119.914 -0.053 0.000 2.407 217 V HA -0.173 3.959 4.120 0.019 0.000 0.248 217 V C 2.705 178.771 176.094 -0.048 0.000 1.055 217 V CA 2.142 64.412 62.300 -0.050 0.000 1.049 217 V CB -0.427 31.374 31.823 -0.037 0.000 0.662 217 V HN 0.483 nan 8.190 nan 0.000 0.455 218 E N 0.403 120.576 120.200 -0.046 0.000 2.051 218 E HA -0.189 4.172 4.350 0.019 0.000 0.192 218 E C 2.362 178.924 176.600 -0.063 0.000 0.991 218 E CA 1.333 57.707 56.400 -0.042 0.000 0.799 218 E CB -0.326 29.352 29.700 -0.037 0.000 0.748 218 E HN 0.596 nan 8.360 nan 0.000 0.449 219 A N 1.589 124.365 122.820 -0.072 0.000 1.933 219 A HA -0.182 4.150 4.320 0.019 0.000 0.218 219 A C 2.135 179.631 177.584 -0.146 0.000 1.175 219 A CA 1.273 53.253 52.037 -0.094 0.000 0.628 219 A CB -0.501 18.451 19.000 -0.080 0.000 0.814 219 A HN 0.220 nan 8.150 nan 0.000 0.444 220 M N -0.421 119.084 119.600 -0.158 0.000 2.080 220 M HA -0.164 4.327 4.480 0.019 0.000 0.260 220 M C 2.222 178.316 176.300 -0.344 0.000 1.068 220 M CA 2.115 57.270 55.300 -0.242 0.000 1.109 220 M CB -0.189 32.295 32.600 -0.194 0.000 1.342 220 M HN 0.404 nan 8.290 nan 0.000 0.405 221 S N 0.514 116.085 115.700 -0.216 0.000 2.368 221 S HA -0.135 4.347 4.470 0.019 0.000 0.225 221 S C 1.725 176.190 174.600 -0.225 0.000 1.030 221 S CA 1.336 59.427 58.200 -0.183 0.000 0.999 221 S CB -0.181 63.041 63.200 0.037 0.000 0.844 221 S HN 0.479 nan 8.310 nan 0.000 0.459 222 K N 0.897 121.199 120.400 -0.163 0.000 2.097 222 K HA 0.033 4.365 4.320 0.019 0.000 0.205 222 K C 2.397 178.872 176.600 -0.208 0.000 1.050 222 K CA 1.249 57.453 56.287 -0.139 0.000 0.938 222 K CB -0.194 32.247 32.500 -0.098 0.000 0.718 222 K HN 0.186 nan 8.250 nan 0.000 0.442 223 S N 1.492 117.026 115.700 -0.277 0.000 2.355 223 S HA -0.060 4.422 4.470 0.019 0.000 0.222 223 S C 1.926 176.252 174.600 -0.457 0.000 1.031 223 S CA 1.038 59.046 58.200 -0.319 0.000 0.993 223 S CB -0.129 62.876 63.200 -0.324 0.000 0.859 223 S HN 0.194 nan 8.310 nan 0.000 0.453 224 L N 0.979 121.765 121.223 -0.730 0.000 2.270 224 L HA 0.074 4.426 4.340 0.019 0.000 0.210 224 L C 2.739 179.229 176.870 -0.634 0.000 1.104 224 L CA 0.658 54.849 54.840 -1.081 0.000 0.804 224 L CB -0.694 40.190 42.059 -1.959 0.000 0.937 224 L HN 0.292 nan 8.230 nan 0.000 0.450 225 A N 0.695 123.286 122.820 -0.382 0.000 1.903 225 A HA -0.284 4.047 4.320 0.019 0.000 0.219 225 A C 2.517 180.099 177.584 -0.003 0.000 1.191 225 A CA 2.244 54.312 52.037 0.051 0.000 0.638 225 A CB -0.669 18.353 19.000 0.037 0.000 0.823 225 A HN 0.415 nan 8.150 nan 0.000 0.451 226 A N -1.126 121.632 122.820 -0.104 0.000 1.872 226 A HA -0.097 4.235 4.320 0.019 0.000 0.214 226 A C 2.071 179.621 177.584 -0.057 0.000 1.187 226 A CA 1.592 53.582 52.037 -0.079 0.000 0.614 226 A CB -0.484 18.454 19.000 -0.103 0.000 0.826 226 A HN 0.615 nan 8.150 nan 0.000 0.442 227 E N -1.827 118.298 120.200 -0.125 0.000 2.107 227 E HA -0.161 4.201 4.350 0.019 0.000 0.191 227 E C 0.718 177.442 176.600 0.205 0.000 0.982 227 E CA 0.864 57.227 56.400 -0.061 0.000 0.809 227 E CB -0.028 29.511 29.700 -0.268 0.000 0.756 227 E HN 0.773 nan 8.360 nan 0.000 0.459 228 W N -0.154 121.158 121.300 0.020 0.000 3.123 228 W HA 0.365 5.038 4.660 0.021 0.000 0.383 228 W C 1.494 178.093 176.519 0.134 0.000 1.102 228 W CA -0.182 57.258 57.345 0.159 0.000 1.865 228 W CB -0.121 29.527 29.460 0.313 0.000 1.111 228 W HN 0.077 nan 8.180 nan 0.000 0.621 229 G N 1.493 110.433 108.800 0.234 0.000 2.442 229 G HA2 -0.301 3.671 3.960 0.019 0.000 0.219 229 G HA3 -0.301 3.671 3.960 0.019 0.000 0.219 229 G C 1.666 176.600 174.900 0.057 0.000 1.141 229 G CA 1.259 46.441 45.100 0.137 0.000 0.763 229 G HN 0.347 nan 8.290 nan 0.000 0.554 230 K N -0.364 119.998 120.400 -0.064 0.000 2.360 230 K HA -0.081 4.251 4.320 0.019 0.000 0.201 230 K C 1.328 177.813 176.600 -0.191 0.000 1.046 230 K CA 1.014 57.190 56.287 -0.185 0.000 0.945 230 K CB -0.380 31.925 32.500 -0.325 0.000 0.750 230 K HN 0.518 nan 8.250 nan 0.000 0.464 231 Y N 0.339 120.669 120.300 0.051 0.000 2.458 231 Y HA 0.206 4.767 4.550 0.019 0.000 0.256 231 Y C 1.178 177.086 175.900 0.014 0.000 1.159 231 Y CA -0.182 57.907 58.100 -0.018 0.000 1.261 231 Y CB 1.048 39.423 38.460 -0.141 0.000 1.119 231 Y HN 0.344 nan 8.280 nan 0.000 0.524 232 G N 1.149 110.055 108.800 0.176 0.000 2.147 232 G HA2 -0.301 3.671 3.960 0.019 0.000 0.244 232 G HA3 -0.301 3.671 3.960 0.019 0.000 0.244 232 G C -0.154 174.840 174.900 0.157 0.000 1.005 232 G CA -0.113 45.066 45.100 0.132 0.000 0.713 232 G HN 0.275 nan 8.290 nan 0.000 0.515 233 M N 0.518 120.263 119.600 0.241 0.000 2.167 233 M HA 0.464 4.955 4.480 0.019 0.000 0.333 233 M C 0.594 177.037 176.300 0.239 0.000 1.030 233 M CA -0.682 54.775 55.300 0.261 0.000 0.963 233 M CB 1.470 34.319 32.600 0.414 0.000 1.589 233 M HN 0.418 nan 8.290 nan 0.000 0.431 234 R N 1.894 122.438 120.500 0.074 0.000 2.778 234 R HA 0.824 5.176 4.340 0.019 0.000 0.277 234 R C -1.766 174.473 176.300 -0.101 0.000 0.977 234 R CA -0.642 55.516 56.100 0.097 0.000 0.950 234 R CB 1.519 31.858 30.300 0.065 0.000 1.165 234 R HN 0.398 nan 8.270 nan 0.000 0.474 235 F N 0.849 120.855 119.950 0.093 0.000 2.536 235 F HA 0.487 5.025 4.527 0.018 0.000 0.322 235 F C -0.285 175.540 175.800 0.041 0.000 1.144 235 F CA -0.685 57.368 58.000 0.088 0.000 0.924 235 F CB 2.162 41.155 39.000 -0.011 0.000 1.181 235 F HN 0.504 nan 8.300 nan 0.000 0.438 236 N N 1.240 120.048 118.700 0.181 0.000 2.509 236 N HA 0.756 5.508 4.740 0.019 0.000 0.280 236 N C -1.695 173.874 175.510 0.098 0.000 1.306 236 N CA -0.606 52.508 53.050 0.107 0.000 0.782 236 N CB 2.853 41.372 38.487 0.053 0.000 1.493 236 N HN 0.227 nan 8.380 nan 0.000 0.498 237 V N 1.238 121.190 119.914 0.063 0.000 2.760 237 V HA 0.526 4.657 4.120 0.019 0.000 0.309 237 V C -0.470 175.645 176.094 0.035 0.000 1.077 237 V CA -0.649 61.679 62.300 0.046 0.000 0.910 237 V CB 2.233 34.075 31.823 0.033 0.000 1.008 237 V HN 0.496 nan 8.190 nan 0.000 0.424 238 I N 3.381 123.963 120.570 0.021 0.000 2.377 238 I HA 0.442 4.623 4.170 0.019 0.000 0.293 238 I C -0.142 175.985 176.117 0.017 0.000 0.987 238 I CA -0.414 60.900 61.300 0.023 0.000 1.185 238 I CB 1.804 39.797 38.000 -0.011 0.000 1.341 238 I HN 0.573 nan 8.210 nan 0.000 0.455 239 Q N 7.369 127.191 119.800 0.038 0.000 2.466 239 Q HA 0.346 4.698 4.340 0.019 0.000 0.242 239 Q C -2.459 173.582 176.000 0.068 0.000 1.046 239 Q CA -1.854 53.956 55.803 0.013 0.000 0.841 239 Q CB 1.241 29.976 28.738 -0.005 0.000 1.193 239 Q HN 0.269 nan 8.270 nan 0.000 0.508 240 P HA 0.110 nan 4.420 nan 0.000 0.279 240 P C 0.032 177.369 177.300 0.062 0.000 1.239 240 P CA -0.091 63.100 63.100 0.151 0.000 0.789 240 P CB 1.124 32.911 31.700 0.145 0.000 0.933 241 G N 3.038 111.866 108.800 0.047 0.000 2.510 241 G HA2 0.405 4.376 3.960 0.019 0.000 0.280 241 G HA3 0.405 4.376 3.960 0.019 0.000 0.280 241 G C -2.346 172.572 174.900 0.031 0.000 1.386 241 G CA -1.431 43.676 45.100 0.012 0.000 1.047 241 G HN 0.359 nan 8.290 nan 0.000 0.527 242 P HA 0.212 nan 4.420 nan 0.000 0.267 242 P C -0.722 176.594 177.300 0.028 0.000 1.209 242 P CA 0.353 63.469 63.100 0.028 0.000 0.763 242 P CB 0.762 32.472 31.700 0.017 0.000 0.816 243 I N 2.833 123.434 120.570 0.052 0.000 2.412 243 I HA 0.294 4.475 4.170 0.019 0.000 0.296 243 I C 0.986 177.130 176.117 0.046 0.000 0.987 243 I CA -1.013 60.329 61.300 0.069 0.000 1.180 243 I CB 1.678 39.746 38.000 0.113 0.000 1.340 243 I HN 0.182 nan 8.210 nan 0.000 0.455 244 K N 4.575 124.999 120.400 0.041 0.000 2.412 244 K HA 0.284 4.616 4.320 0.019 0.000 0.281 244 K C -0.294 176.322 176.600 0.027 0.000 1.027 244 K CA 0.054 56.358 56.287 0.029 0.000 0.989 244 K CB 0.539 33.054 32.500 0.025 0.000 0.935 244 K HN 0.807 nan 8.250 nan 0.000 0.475 257 T N -1.602 112.947 114.554 -0.008 0.000 8.709 257 T HA -0.141 4.221 4.350 0.019 0.000 0.337 257 T C 2.462 177.156 174.700 -0.010 0.000 1.937 257 T CA 3.535 65.630 62.100 -0.008 0.000 2.878 257 T CB -2.084 66.779 68.868 -0.009 0.000 2.537 257 T HN 1.956 nan 8.240 nan 0.000 1.198 258 F N 0.781 120.723 119.950 -0.012 0.000 2.407 258 F HA 0.407 4.946 4.527 0.019 0.000 0.299 258 F C 2.210 178.003 175.800 -0.010 0.000 1.097 258 F CA 1.987 59.977 58.000 -0.016 0.000 1.422 258 F CB -0.771 38.216 39.000 -0.021 0.000 1.067 258 F HN 0.849 nan 8.300 nan 0.000 0.539 259 E N 0.086 120.283 120.200 -0.006 0.000 2.038 259 E HA -0.249 4.113 4.350 0.019 0.000 0.195 259 E C 2.280 178.878 176.600 -0.002 0.000 1.000 259 E CA 1.692 58.091 56.400 -0.002 0.000 0.803 259 E CB -0.402 29.298 29.700 0.000 0.000 0.750 259 E HN 0.585 nan 8.360 nan 0.000 0.448 260 K N 0.176 120.575 120.400 -0.002 0.000 2.147 260 K HA -0.171 4.160 4.320 0.019 0.000 0.205 260 K C 2.198 178.797 176.600 -0.002 0.000 1.049 260 K CA 1.189 57.476 56.287 -0.001 0.000 0.936 260 K CB -0.050 32.449 32.500 -0.001 0.000 0.722 260 K HN 0.245 nan 8.250 nan 0.000 0.446 261 E N 0.678 120.875 120.200 -0.006 0.000 2.107 261 E HA -0.107 4.255 4.350 0.019 0.000 0.191 261 E C 1.919 178.515 176.600 -0.008 0.000 0.982 261 E CA 0.709 57.104 56.400 -0.008 0.000 0.809 261 E CB 0.114 29.805 29.700 -0.015 0.000 0.756 261 E HN 0.286 nan 8.360 nan 0.000 0.459 262 M N 0.143 119.738 119.600 -0.008 0.000 2.117 262 M HA -0.145 4.347 4.480 0.019 0.000 0.262 262 M C 2.385 178.680 176.300 -0.007 0.000 1.065 262 M CA 1.087 56.383 55.300 -0.007 0.000 1.114 262 M CB -0.312 32.285 32.600 -0.005 0.000 1.361 262 M HN 0.104 nan 8.290 nan 0.000 0.408 263 I N 0.018 120.585 120.570 -0.006 0.000 2.335 263 I HA -0.213 3.968 4.170 0.019 0.000 0.251 263 I C 2.434 178.550 176.117 -0.000 0.000 1.129 263 I CA 1.329 62.626 61.300 -0.005 0.000 1.402 263 I CB -0.774 37.227 38.000 0.001 0.000 1.069 263 I HN 0.357 nan 8.210 nan 0.000 0.424 264 G N 0.240 109.042 108.800 0.003 0.000 2.535 264 G HA2 -0.188 3.783 3.960 0.019 0.000 0.218 264 G HA3 -0.188 3.783 3.960 0.019 0.000 0.218 264 G C 1.666 176.570 174.900 0.007 0.000 1.122 264 G CA 0.272 45.377 45.100 0.008 0.000 0.769 264 G HN 0.353 nan 8.290 nan 0.000 0.549 265 R N -0.650 119.850 120.500 -0.000 0.000 2.468 265 R HA 0.339 4.691 4.340 0.019 0.000 0.280 265 R C -0.304 175.987 176.300 -0.014 0.000 0.963 265 R CA -0.154 55.944 56.100 -0.002 0.000 1.083 265 R CB 0.472 30.771 30.300 -0.001 0.000 1.200 265 R HN 0.288 nan 8.270 nan 0.000 0.541 266 I N 1.317 121.873 120.570 -0.023 0.000 2.390 266 I HA 0.239 4.420 4.170 0.019 0.000 0.283 266 I C -1.851 174.232 176.117 -0.056 0.000 1.016 266 I CA -2.466 58.802 61.300 -0.053 0.000 1.151 266 I CB 2.114 40.074 38.000 -0.066 0.000 1.293 266 I HN -0.269 nan 8.210 nan 0.000 0.458 267 P HA -0.130 nan 4.420 nan 0.000 0.217 267 P C 1.223 178.454 177.300 -0.115 0.000 1.148 267 P CA 1.332 64.395 63.100 -0.062 0.000 0.828 267 P CB 0.157 31.809 31.700 -0.080 0.000 0.783 268 C N -2.396 116.733 119.300 -0.285 0.000 2.522 268 C HA 0.335 4.806 4.460 0.019 0.000 0.271 268 C C 1.884 176.852 174.990 -0.037 0.000 1.425 268 C CA 0.776 59.520 59.018 -0.456 0.000 1.751 268 C CB -1.781 25.561 27.740 -0.662 0.000 1.775 268 C HN 0.447 nan 8.230 nan 0.000 0.557 269 G N 1.598 110.393 108.800 -0.010 0.000 2.153 269 G HA2 -0.250 3.721 3.960 0.019 0.000 0.252 269 G HA3 -0.250 3.721 3.960 0.019 0.000 0.252 269 G C -0.001 174.918 174.900 0.031 0.000 0.994 269 G CA 0.630 45.758 45.100 0.046 0.000 0.698 269 G HN 0.788 nan 8.290 nan 0.000 0.521 270 R N -1.843 118.654 120.500 -0.006 0.000 2.728 270 R HA 0.739 5.090 4.340 0.019 0.000 0.274 270 R C -0.391 175.887 176.300 -0.037 0.000 1.030 270 R CA -1.347 54.749 56.100 -0.006 0.000 0.876 270 R CB 0.718 31.026 30.300 0.014 0.000 1.259 270 R HN 0.133 nan 8.270 nan 0.000 0.468 271 L N 0.965 122.174 121.223 -0.024 0.000 2.453 271 L HA 0.450 4.802 4.340 0.019 0.000 0.261 271 L C 1.127 177.972 176.870 -0.040 0.000 1.179 271 L CA -0.240 54.580 54.840 -0.032 0.000 0.813 271 L CB 0.704 42.760 42.059 -0.006 0.000 1.110 271 L HN 0.910 nan 8.230 nan 0.000 0.466 272 G N 0.109 108.874 108.800 -0.059 0.000 2.634 272 G HA2 0.420 4.392 3.960 0.019 0.000 0.255 272 G HA3 0.420 4.392 3.960 0.019 0.000 0.255 272 G C -0.163 174.786 174.900 0.081 0.000 1.205 272 G CA -0.183 44.897 45.100 -0.033 0.000 0.884 272 G HN 0.664 nan 8.290 nan 0.000 0.549 273 T N -2.502 112.143 114.554 0.151 0.000 2.940 273 T HA 0.384 4.745 4.350 0.019 0.000 0.288 273 T C 1.275 176.064 174.700 0.149 0.000 1.033 273 T CA -0.500 61.676 62.100 0.126 0.000 1.033 273 T CB 1.641 70.562 68.868 0.088 0.000 1.079 273 T HN 0.192 nan 8.240 nan 0.000 0.496 274 V N 1.421 121.383 119.914 0.080 0.000 2.407 274 V HA -0.121 4.010 4.120 0.019 0.000 0.248 274 V C 2.641 178.743 176.094 0.013 0.000 1.055 274 V CA 2.008 64.331 62.300 0.038 0.000 1.049 274 V CB -1.068 30.764 31.823 0.015 0.000 0.662 274 V HN 0.899 nan 8.190 nan 0.000 0.455 275 E N 0.148 120.366 120.200 0.029 0.000 2.077 275 E HA -0.192 4.170 4.350 0.019 0.000 0.193 275 E C 2.226 178.837 176.600 0.018 0.000 0.989 275 E CA 1.331 57.741 56.400 0.016 0.000 0.800 275 E CB -0.230 29.486 29.700 0.027 0.000 0.746 275 E HN 0.669 nan 8.360 nan 0.000 0.452 276 E N 0.118 120.363 120.200 0.075 0.000 2.047 276 E HA -0.165 4.197 4.350 0.019 0.000 0.191 276 E C 2.128 178.656 176.600 -0.120 0.000 0.987 276 E CA 0.759 57.232 56.400 0.122 0.000 0.799 276 E CB -0.138 29.786 29.700 0.372 0.000 0.752 276 E HN 0.149 nan 8.360 nan 0.000 0.449 277 L N 0.874 121.927 121.223 -0.284 0.000 2.042 277 L HA -0.185 4.166 4.340 0.019 0.000 0.210 277 L C 2.304 178.961 176.870 -0.356 0.000 1.076 277 L CA 1.807 56.225 54.840 -0.702 0.000 0.749 277 L CB -0.303 41.498 42.059 -0.431 0.000 0.893 277 L HN 0.058 nan 8.230 nan 0.000 0.432 278 A N -0.316 122.397 122.820 -0.178 0.000 1.908 278 A HA -0.250 4.081 4.320 0.019 0.000 0.218 278 A C 2.103 179.639 177.584 -0.081 0.000 1.181 278 A CA 1.987 53.954 52.037 -0.117 0.000 0.627 278 A CB -0.854 18.099 19.000 -0.078 0.000 0.818 278 A HN 0.604 nan 8.150 nan 0.000 0.445 279 N N -0.260 118.405 118.700 -0.058 0.000 2.069 279 N HA -0.158 4.594 4.740 0.019 0.000 0.191 279 N C 1.640 177.168 175.510 0.031 0.000 1.031 279 N CA 1.639 54.690 53.050 0.002 0.000 0.852 279 N CB -0.557 37.937 38.487 0.011 0.000 1.018 279 N HN 0.435 nan 8.380 nan 0.000 0.423 280 L N 1.099 122.288 121.223 -0.056 0.000 2.046 280 L HA -0.024 4.328 4.340 0.019 0.000 0.208 280 L C 2.098 179.003 176.870 0.059 0.000 1.077 280 L CA 1.737 56.579 54.840 0.003 0.000 0.747 280 L CB -1.036 40.920 42.059 -0.171 0.000 0.896 280 L HN 0.127 nan 8.230 nan 0.000 0.432 281 A N -0.339 122.452 122.820 -0.047 0.000 1.883 281 A HA -0.136 4.195 4.320 0.019 0.000 0.217 281 A C 2.468 180.068 177.584 0.026 0.000 1.186 281 A CA 2.064 54.081 52.037 -0.033 0.000 0.624 281 A CB -1.267 17.679 19.000 -0.089 0.000 0.822 281 A HN 0.605 nan 8.150 nan 0.000 0.444 282 A N -1.052 121.798 122.820 0.050 0.000 1.902 282 A HA -0.036 4.295 4.320 0.019 0.000 0.217 282 A C 2.043 179.841 177.584 0.357 0.000 1.181 282 A CA 1.693 53.816 52.037 0.144 0.000 0.623 282 A CB -0.765 18.308 19.000 0.121 0.000 0.818 282 A HN 0.772 nan 8.150 nan 0.000 0.443 283 F N 0.763 120.806 119.950 0.155 0.000 2.069 283 F HA -0.177 4.361 4.527 0.018 0.000 0.298 283 F C 1.844 177.740 175.800 0.160 0.000 1.113 283 F CA 1.841 59.933 58.000 0.154 0.000 1.214 283 F CB -0.560 38.488 39.000 0.079 0.000 0.978 283 F HN 0.139 nan 8.300 nan 0.000 0.474 284 L N -0.642 120.497 121.223 -0.140 0.000 2.131 284 L HA -0.253 4.098 4.340 0.019 0.000 0.210 284 L C 2.111 178.906 176.870 -0.125 0.000 1.092 284 L CA 1.063 55.752 54.840 -0.252 0.000 0.759 284 L CB -0.730 41.290 42.059 -0.065 0.000 0.903 284 L HN 0.258 nan 8.230 nan 0.000 0.435 285 C N -0.661 118.649 119.300 0.016 0.000 2.673 285 C HA 0.130 4.601 4.460 0.019 0.000 0.274 285 C C 1.582 176.700 174.990 0.213 0.000 1.276 285 C CA -0.472 58.599 59.018 0.089 0.000 1.701 285 C CB -1.479 26.311 27.740 0.083 0.000 1.836 285 C HN 0.498 nan 8.230 nan 0.000 0.596 286 S N 0.103 115.887 115.700 0.140 0.000 2.690 286 S HA 0.319 4.801 4.470 0.019 0.000 0.291 286 S C 0.351 174.900 174.600 -0.086 0.000 1.138 286 S CA -0.280 57.929 58.200 0.015 0.000 1.013 286 S CB 0.942 64.214 63.200 0.121 0.000 1.053 286 S HN 0.245 nan 8.310 nan 0.000 0.539 287 D N 0.083 120.359 120.400 -0.207 0.000 2.310 287 D HA -0.014 4.637 4.640 0.019 0.000 0.212 287 D C 1.040 177.211 176.300 -0.214 0.000 0.965 287 D CA 1.018 54.883 54.000 -0.224 0.000 0.879 287 D CB -0.341 40.278 40.800 -0.302 0.000 0.921 287 D HN 0.681 nan 8.370 nan 0.000 0.510 288 Y N 0.728 121.002 120.300 -0.043 0.000 2.403 288 Y HA -0.017 4.544 4.550 0.019 0.000 0.291 288 Y C 1.990 177.896 175.900 0.010 0.000 1.143 288 Y CA 0.794 58.924 58.100 0.051 0.000 1.257 288 Y CB -0.077 38.503 38.460 0.199 0.000 0.984 288 Y HN -0.081 nan 8.280 nan 0.000 0.550 289 A N -0.717 122.066 122.820 -0.061 0.000 2.713 289 A HA 0.228 4.559 4.320 0.019 0.000 0.296 289 A C 1.640 179.196 177.584 -0.046 0.000 1.255 289 A CA 0.309 52.225 52.037 -0.201 0.000 0.955 289 A CB -0.697 17.911 19.000 -0.653 0.000 1.149 289 A HN 0.291 nan 8.150 nan 0.000 0.538 290 S N -2.180 113.537 115.700 0.029 0.000 2.507 290 S HA -0.131 4.351 4.470 0.019 0.000 0.235 290 S C 1.000 175.706 174.600 0.177 0.000 0.988 290 S CA 0.632 58.870 58.200 0.064 0.000 0.944 290 S CB -0.407 62.817 63.200 0.040 0.000 0.762 290 S HN 0.728 nan 8.310 nan 0.000 0.526 291 W N 1.820 123.115 121.300 -0.008 0.000 3.123 291 W HA 0.533 5.205 4.660 0.020 0.000 0.383 291 W C -0.554 175.977 176.519 0.020 0.000 1.102 291 W CA -1.309 56.045 57.345 0.014 0.000 1.865 291 W CB 0.192 29.668 29.460 0.026 0.000 1.111 291 W HN 0.074 nan 8.180 nan 0.000 0.621 292 I N 3.219 123.813 120.570 0.040 0.000 2.304 292 I HA 0.198 4.380 4.170 0.019 0.000 0.291 292 I C -0.278 175.799 176.117 -0.067 0.000 1.018 292 I CA -0.404 60.873 61.300 -0.039 0.000 1.260 292 I CB 0.726 38.714 38.000 -0.021 0.000 1.390 292 I HN -0.164 nan 8.210 nan 0.000 0.475 293 N N 4.206 122.844 118.700 -0.103 0.000 2.537 293 N HA 0.371 5.122 4.740 0.019 0.000 0.281 293 N C 0.063 175.545 175.510 -0.048 0.000 1.097 293 N CA 0.400 53.418 53.050 -0.053 0.000 0.964 293 N CB 1.938 40.372 38.487 -0.088 0.000 1.588 293 N HN 0.747 nan 8.380 nan 0.000 0.511 294 G N 1.194 110.006 108.800 0.019 0.000 2.143 294 G HA2 -0.075 3.897 3.960 0.019 0.000 0.249 294 G HA3 -0.075 3.897 3.960 0.019 0.000 0.249 294 G C 0.250 175.148 174.900 -0.004 0.000 0.981 294 G CA 0.343 45.444 45.100 0.002 0.000 0.665 294 G HN 0.982 nan 8.290 nan 0.000 0.528 295 A N -0.661 122.163 122.820 0.007 0.000 2.340 295 A HA 0.762 5.093 4.320 0.019 0.000 0.268 295 A C 0.155 177.757 177.584 0.030 0.000 1.100 295 A CA 0.168 52.215 52.037 0.016 0.000 0.803 295 A CB 1.445 20.462 19.000 0.028 0.000 1.043 295 A HN 1.191 nan 8.150 nan 0.000 0.488 296 V N 3.429 123.361 119.914 0.030 0.000 2.443 296 V HA 0.346 4.478 4.120 0.019 0.000 0.293 296 V C -0.603 175.517 176.094 0.044 0.000 1.021 296 V CA -0.006 62.313 62.300 0.031 0.000 0.848 296 V CB 1.115 32.947 31.823 0.015 0.000 0.998 296 V HN 0.707 nan 8.190 nan 0.000 0.424 297 I N 4.729 125.335 120.570 0.059 0.000 2.382 297 I HA 0.404 4.585 4.170 0.019 0.000 0.285 297 I C 0.301 176.476 176.117 0.096 0.000 1.007 297 I CA -0.653 60.697 61.300 0.084 0.000 1.142 297 I CB 1.516 39.583 38.000 0.110 0.000 1.289 297 I HN 0.445 nan 8.210 nan 0.000 0.453 298 K N 5.587 126.038 120.400 0.084 0.000 2.412 298 K HA 0.153 4.485 4.320 0.019 0.000 0.281 298 K C -0.789 175.905 176.600 0.156 0.000 1.027 298 K CA 0.174 56.513 56.287 0.086 0.000 0.989 298 K CB 0.816 33.339 32.500 0.039 0.000 0.935 298 K HN 0.398 nan 8.250 nan 0.000 0.475 299 F N 5.083 125.027 119.950 -0.009 0.000 2.564 299 F HA 0.160 4.701 4.527 0.023 0.000 0.361 299 F C -0.492 175.296 175.800 -0.021 0.000 1.161 299 F CA -0.748 57.246 58.000 -0.010 0.000 1.198 299 F CB 0.388 39.388 39.000 0.000 0.000 1.424 299 F HN 0.553 nan 8.300 nan 0.000 0.517 300 D N 1.405 121.639 120.400 -0.278 0.000 2.567 300 D HA 0.164 4.815 4.640 0.019 0.000 0.268 300 D C 1.321 177.472 176.300 -0.249 0.000 1.448 300 D CA 0.336 54.205 54.000 -0.218 0.000 0.811 300 D CB -0.142 40.607 40.800 -0.084 0.000 1.192 300 D HN 0.654 nan 8.370 nan 0.000 0.488 301 G N 0.602 109.196 108.800 -0.344 0.000 2.233 301 G HA2 -0.071 3.900 3.960 0.019 0.000 0.270 301 G HA3 -0.071 3.900 3.960 0.019 0.000 0.270 301 G C 1.287 176.030 174.900 -0.261 0.000 1.011 301 G CA 0.890 45.793 45.100 -0.328 0.000 0.762 301 G HN 1.497 nan 8.290 nan 0.000 0.511 302 G N -1.015 107.672 108.800 -0.189 0.000 2.157 302 G HA2 -0.301 3.671 3.960 0.019 0.000 0.248 302 G HA3 -0.301 3.671 3.960 0.019 0.000 0.248 302 G C 0.832 175.684 174.900 -0.081 0.000 0.979 302 G CA 1.323 46.348 45.100 -0.125 0.000 0.650 302 G HN 1.065 nan 8.290 nan 0.000 0.529 303 E N -0.066 120.086 120.200 -0.080 0.000 2.058 303 E HA -0.205 4.156 4.350 0.019 0.000 0.194 303 E C 2.086 178.676 176.600 -0.017 0.000 0.997 303 E CA 1.749 58.123 56.400 -0.043 0.000 0.801 303 E CB -0.090 29.588 29.700 -0.037 0.000 0.746 303 E HN 0.464 nan 8.360 nan 0.000 0.450 304 E N 0.113 120.306 120.200 -0.012 0.000 2.058 304 E HA -0.179 4.183 4.350 0.019 0.000 0.194 304 E C 2.147 178.751 176.600 0.007 0.000 0.997 304 E CA 1.815 58.219 56.400 0.007 0.000 0.801 304 E CB -0.315 29.391 29.700 0.011 0.000 0.746 304 E HN 0.323 nan 8.360 nan 0.000 0.450 305 V N -0.444 119.469 119.914 -0.001 0.000 2.407 305 V HA -0.192 3.940 4.120 0.019 0.000 0.248 305 V C 2.461 178.562 176.094 0.012 0.000 1.055 305 V CA 1.847 64.150 62.300 0.006 0.000 1.049 305 V CB -0.892 30.932 31.823 0.002 0.000 0.662 305 V HN 0.300 nan 8.190 nan 0.000 0.455 306 L N 0.941 122.166 121.223 0.004 0.000 1.976 306 L HA -0.108 4.243 4.340 0.019 0.000 0.209 306 L C 2.566 179.446 176.870 0.018 0.000 1.071 306 L CA 2.725 57.572 54.840 0.012 0.000 0.746 306 L CB -0.306 41.754 42.059 0.002 0.000 0.890 306 L HN 0.516 nan 8.230 nan 0.000 0.432 307 I N -2.746 117.832 120.570 0.013 0.000 2.546 307 I HA -0.139 4.043 4.170 0.019 0.000 0.255 307 I C 2.392 178.517 176.117 0.013 0.000 1.163 307 I CA 1.345 62.654 61.300 0.014 0.000 1.457 307 I CB -0.690 37.320 38.000 0.016 0.000 1.092 307 I HN 0.345 nan 8.210 nan 0.000 0.434 308 S N 1.312 117.022 115.700 0.017 0.000 2.461 308 S HA 0.118 4.599 4.470 0.019 0.000 0.228 308 S C 1.485 176.094 174.600 0.016 0.000 1.005 308 S CA 0.195 58.405 58.200 0.016 0.000 0.942 308 S CB -1.068 62.145 63.200 0.021 0.000 0.776 308 S HN 0.547 nan 8.310 nan 0.000 0.514 309 G N 1.367 110.183 108.800 0.026 0.000 2.360 309 G HA2 0.300 4.272 3.960 0.019 0.000 0.279 309 G HA3 0.300 4.272 3.960 0.019 0.000 0.279 309 G C 0.350 175.265 174.900 0.024 0.000 1.189 309 G CA -0.404 44.722 45.100 0.044 0.000 0.941 309 G HN 0.456 nan 8.290 nan 0.000 0.445 310 E N 1.916 122.112 120.200 -0.006 0.000 2.114 310 E HA -0.211 4.151 4.350 0.019 0.000 0.199 310 E C 0.758 177.171 176.600 -0.311 0.000 1.008 310 E CA 1.300 57.587 56.400 -0.187 0.000 0.810 310 E CB -0.095 29.438 29.700 -0.279 0.000 0.739 310 E HN 0.588 nan 8.360 nan 0.000 0.456 311 F N 0.218 120.195 119.950 0.045 0.000 2.641 311 F HA 0.208 4.753 4.527 0.030 0.000 0.302 311 F C 1.276 177.121 175.800 0.075 0.000 1.098 311 F CA -0.326 57.712 58.000 0.064 0.000 1.318 311 F CB 0.333 39.379 39.000 0.077 0.000 1.035 311 F HN -0.036 nan 8.300 nan 0.000 0.551 312 N N 0.610 119.405 118.700 0.158 0.000 2.550 312 N HA -0.115 4.637 4.740 0.019 0.000 0.186 312 N C 1.328 176.899 175.510 0.101 0.000 1.110 312 N CA 0.947 54.072 53.050 0.125 0.000 0.912 312 N CB -0.315 38.220 38.487 0.080 0.000 0.968 312 N HN 0.401 nan 8.380 nan 0.000 0.448 313 D N -0.319 120.128 120.400 0.078 0.000 2.378 313 D HA -0.100 4.552 4.640 0.019 0.000 0.222 313 D C 1.187 177.537 176.300 0.083 0.000 0.980 313 D CA 0.228 54.261 54.000 0.056 0.000 0.907 313 D CB -0.209 40.600 40.800 0.015 0.000 0.899 313 D HN 0.063 nan 8.370 nan 0.000 0.527 314 L N 0.767 122.081 121.223 0.152 0.000 2.612 314 L HA 0.161 4.512 4.340 0.019 0.000 0.230 314 L C 2.227 179.226 176.870 0.215 0.000 1.140 314 L CA 0.254 55.203 54.840 0.183 0.000 0.896 314 L CB -0.670 41.590 42.059 0.335 0.000 1.065 314 L HN 0.169 nan 8.230 nan 0.000 0.447 315 R N -1.236 119.363 120.500 0.165 0.000 2.237 315 R HA -0.085 4.266 4.340 0.019 0.000 0.219 315 R C 1.270 177.651 176.300 0.135 0.000 1.080 315 R CA 0.805 57.001 56.100 0.159 0.000 0.995 315 R CB -0.210 30.155 30.300 0.109 0.000 0.875 315 R HN 0.076 nan 8.270 nan 0.000 0.462 316 K N 1.069 121.522 120.400 0.089 0.000 2.361 316 K HA 0.143 4.475 4.320 0.019 0.000 0.196 316 K C 0.332 176.952 176.600 0.033 0.000 1.039 316 K CA 0.127 56.446 56.287 0.053 0.000 1.001 316 K CB 0.333 32.846 32.500 0.022 0.000 0.795 316 K HN 0.020 nan 8.250 nan 0.000 0.495 317 V N 3.829 123.748 119.914 0.008 0.000 2.540 317 V HA -0.053 4.079 4.120 0.019 0.000 0.297 317 V C 0.979 177.098 176.094 0.042 0.000 1.024 317 V CA 0.116 62.336 62.300 -0.134 0.000 1.105 317 V CB -0.009 31.468 31.823 -0.576 0.000 0.938 317 V HN 0.340 nan 8.190 nan 0.000 0.482 318 T N 2.152 116.716 114.554 0.017 0.000 2.847 318 T HA 0.246 4.608 4.350 0.019 0.000 0.279 318 T C 1.154 175.970 174.700 0.195 0.000 0.984 318 T CA -0.622 61.542 62.100 0.107 0.000 0.988 318 T CB 1.124 70.023 68.868 0.052 0.000 1.040 318 T HN 0.604 nan 8.240 nan 0.000 0.528 319 K N 0.597 121.105 120.400 0.180 0.000 2.059 319 K HA -0.260 4.071 4.320 0.019 0.000 0.212 319 K C 1.855 178.549 176.600 0.156 0.000 1.050 319 K CA 2.304 58.696 56.287 0.175 0.000 0.927 319 K CB -0.344 32.216 32.500 0.099 0.000 0.714 319 K HN 0.774 nan 8.250 nan 0.000 0.447 320 E N 0.204 120.462 120.200 0.097 0.000 2.107 320 E HA -0.135 4.227 4.350 0.019 0.000 0.191 320 E C 2.204 178.838 176.600 0.056 0.000 0.982 320 E CA 1.059 57.499 56.400 0.067 0.000 0.809 320 E CB 0.034 29.756 29.700 0.037 0.000 0.756 320 E HN 0.392 nan 8.360 nan 0.000 0.459 321 Q N -0.811 119.002 119.800 0.023 0.000 2.224 321 Q HA -0.122 4.229 4.340 0.019 0.000 0.203 321 Q C 1.543 177.499 176.000 -0.074 0.000 0.970 321 Q CA 0.952 56.716 55.803 -0.064 0.000 0.865 321 Q CB -0.114 28.529 28.738 -0.157 0.000 0.922 321 Q HN 0.418 nan 8.270 nan 0.000 0.445 322 W N 1.359 122.663 121.300 0.007 0.000 2.402 322 W HA -0.136 4.532 4.660 0.013 0.000 0.286 322 W C 1.560 178.079 176.519 0.001 0.000 1.221 322 W CA 0.509 57.856 57.345 0.004 0.000 1.257 322 W CB 0.215 29.677 29.460 0.003 0.000 1.120 322 W HN 0.171 nan 8.180 nan 0.000 0.551 323 D N -0.616 119.921 120.400 0.228 0.000 2.123 323 D HA -0.174 4.477 4.640 0.019 0.000 0.196 323 D C 1.944 178.303 176.300 0.097 0.000 0.992 323 D CA 2.151 56.233 54.000 0.135 0.000 0.833 323 D CB -1.017 39.835 40.800 0.088 0.000 0.954 323 D HN 0.142 nan 8.370 nan 0.000 0.455 324 T N 1.122 115.715 114.554 0.064 0.000 2.821 324 T HA -0.044 4.317 4.350 0.019 0.000 0.267 324 T C 2.318 177.037 174.700 0.032 0.000 1.046 324 T CA 0.455 62.572 62.100 0.029 0.000 1.139 324 T CB -0.148 68.717 68.868 -0.004 0.000 0.871 324 T HN 0.137 nan 8.240 nan 0.000 0.454 325 I N 1.017 121.611 120.570 0.040 0.000 2.252 325 I HA -0.116 4.066 4.170 0.019 0.000 0.245 325 I C 2.651 178.838 176.117 0.118 0.000 1.102 325 I CA 1.072 62.402 61.300 0.051 0.000 1.385 325 I CB -0.239 37.756 38.000 -0.008 0.000 1.064 325 I HN 0.079 nan 8.210 nan 0.000 0.414 326 E N 0.401 120.701 120.200 0.167 0.000 2.204 326 E HA -0.233 4.129 4.350 0.019 0.000 0.194 326 E C 1.957 178.599 176.600 0.071 0.000 0.989 326 E CA 0.880 57.354 56.400 0.124 0.000 0.824 326 E CB -0.145 29.626 29.700 0.119 0.000 0.756 326 E HN 0.468 nan 8.360 nan 0.000 0.477 327 E N 0.274 120.511 120.200 0.060 0.000 2.150 327 E HA -0.109 4.253 4.350 0.019 0.000 0.193 327 E C 1.904 178.522 176.600 0.030 0.000 0.985 327 E CA 0.344 56.767 56.400 0.038 0.000 0.814 327 E CB -0.043 29.675 29.700 0.031 0.000 0.752 327 E HN 0.065 nan 8.360 nan 0.000 0.466 328 L N -0.056 121.187 121.223 0.033 0.000 2.156 328 L HA 0.032 4.383 4.340 0.019 0.000 0.208 328 L C 0.605 177.491 176.870 0.027 0.000 1.095 328 L CA 0.831 55.686 54.840 0.026 0.000 0.770 328 L CB 0.087 42.159 42.059 0.023 0.000 0.914 328 L HN 0.067 nan 8.230 nan 0.000 0.439 329 I N 0.000 120.591 120.570 0.035 0.000 2.984 329 I HA 0.000 4.182 4.170 0.019 0.000 0.288 329 I CA 0.000 61.318 61.300 0.029 0.000 1.566 329 I CB 0.000 38.021 38.000 0.035 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494