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 1vh3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFTVIIPARX XXXXXXXXXX XXXXXXPXIQ HVFEKALQSG ASRVIIATDN DATA SEQUENCE ENVADVAKSF GAEVCXTSVN HNSGTERLAE VVEKLAIPDN EIIVNIQGDE DATA SEQUENCE PLIPPVIVRQ VADNLAKFNV NXASLAVKIH DAEELFNPNA VKVLTDKDGY DATA SEQUENCE VLYFSRSVIP YDRDQFXNLQ DVQKVQLSDA YLRHIGIYAY RAGFIKQYVQ DATA SEQUENCE WAPTQLENLE KLEQLRVLYN GERIHVEL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.205 58.200 0.007 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 F N 1.471 121.437 119.950 0.028 0.000 2.485 3 F HA 0.745 5.271 4.527 -0.001 0.000 0.327 3 F C 0.402 176.224 175.800 0.037 0.000 1.203 3 F CA -0.176 57.847 58.000 0.038 0.000 1.295 3 F CB 0.040 39.065 39.000 0.042 0.000 1.191 3 F HN 0.035 nan 8.300 nan 0.000 0.588 4 T N 1.775 116.445 114.554 0.194 0.000 2.823 4 T HA 0.530 4.880 4.350 -0.001 0.000 0.279 4 T C -0.651 174.189 174.700 0.233 0.000 0.998 4 T CA -0.633 61.538 62.100 0.117 0.000 0.994 4 T CB 1.725 70.651 68.868 0.097 0.000 0.960 4 T HN 0.550 nan 8.240 nan 0.000 0.448 5 V N 4.297 124.326 119.914 0.193 0.000 2.427 5 V HA 0.508 4.627 4.120 -0.001 0.000 0.286 5 V C -0.297 175.895 176.094 0.164 0.000 1.034 5 V CA -0.701 61.724 62.300 0.208 0.000 0.893 5 V CB 1.235 33.181 31.823 0.205 0.000 0.982 5 V HN 0.749 nan 8.190 nan 0.000 0.452 6 I N 5.996 126.664 120.570 0.162 0.000 2.389 6 I HA 0.480 4.650 4.170 -0.001 0.000 0.288 6 I C -0.509 175.692 176.117 0.140 0.000 0.999 6 I CA -0.304 61.081 61.300 0.141 0.000 1.129 6 I CB 1.790 39.859 38.000 0.116 0.000 1.288 6 I HN 0.401 nan 8.210 nan 0.000 0.444 7 I N 8.220 128.877 120.570 0.144 0.000 2.306 7 I HA 0.297 4.467 4.170 -0.001 0.000 0.288 7 I C -2.288 173.895 176.117 0.109 0.000 1.036 7 I CA -1.950 59.432 61.300 0.137 0.000 1.221 7 I CB 0.882 38.987 38.000 0.176 0.000 1.385 7 I HN 0.226 nan 8.210 nan 0.000 0.472 8 P HA 0.142 nan 4.420 nan 0.000 0.271 8 P C -0.626 176.717 177.300 0.072 0.000 1.233 8 P CA -0.179 62.962 63.100 0.069 0.000 0.764 8 P CB 0.941 32.677 31.700 0.060 0.000 0.825 9 A N 3.763 126.623 122.820 0.066 0.000 3.030 9 A HA 0.354 4.673 4.320 -0.001 0.000 0.335 9 A C 0.333 177.951 177.584 0.057 0.000 1.089 9 A CA -0.638 51.440 52.037 0.068 0.000 0.807 9 A CB 0.135 19.182 19.000 0.078 0.000 1.099 9 A HN 0.477 nan 8.150 nan 0.000 0.474 31 Q N 1.560 121.208 119.800 -0.253 0.000 2.135 31 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 31 Q C 1.921 177.727 176.000 -0.324 0.000 0.981 31 Q CA 2.913 58.243 55.803 -0.789 0.000 0.856 31 Q CB -0.256 27.767 28.738 -1.191 0.000 0.902 31 Q HN 0.750 nan 8.270 nan 0.000 0.425 32 H N -1.021 117.976 119.070 -0.122 0.000 2.357 32 H HA -0.093 4.462 4.556 -0.001 0.000 0.301 32 H C 2.076 177.399 175.328 -0.008 0.000 1.082 32 H CA 1.618 57.633 56.048 -0.055 0.000 1.342 32 H CB -0.113 29.623 29.762 -0.043 0.000 1.389 32 H HN 0.063 nan 8.280 nan 0.000 0.511 33 V N 0.661 120.670 119.914 0.157 0.000 2.295 33 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 33 V C 2.124 178.297 176.094 0.131 0.000 1.049 33 V CA 1.840 64.213 62.300 0.122 0.000 1.024 33 V CB -0.716 31.183 31.823 0.127 0.000 0.648 33 V HN 0.307 nan 8.190 nan 0.000 0.447 34 F N 1.546 121.509 119.950 0.021 0.000 2.043 34 F HA -0.255 4.272 4.527 -0.001 0.000 0.297 34 F C 2.442 178.252 175.800 0.017 0.000 1.121 34 F CA 2.415 60.445 58.000 0.051 0.000 1.199 34 F CB -0.387 38.667 39.000 0.091 0.000 0.968 34 F HN 0.252 nan 8.300 nan 0.000 0.478 35 E N -0.038 120.118 120.200 -0.072 0.000 2.106 35 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 35 E C 2.353 178.882 176.600 -0.119 0.000 0.984 35 E CA 1.462 57.769 56.400 -0.157 0.000 0.806 35 E CB -0.400 29.253 29.700 -0.078 0.000 0.750 35 E HN 0.486 nan 8.360 nan 0.000 0.458 36 K N 1.230 121.603 120.400 -0.045 0.000 2.147 36 K HA 0.011 4.331 4.320 -0.001 0.000 0.205 36 K C 2.153 178.730 176.600 -0.038 0.000 1.049 36 K CA 1.380 57.653 56.287 -0.023 0.000 0.936 36 K CB -1.039 31.467 32.500 0.010 0.000 0.722 36 K HN 0.222 nan 8.250 nan 0.000 0.446 37 A N 0.909 123.691 122.820 -0.064 0.000 1.902 37 A HA 0.026 4.346 4.320 -0.001 0.000 0.217 37 A C 2.461 179.988 177.584 -0.094 0.000 1.181 37 A CA 1.444 53.452 52.037 -0.050 0.000 0.623 37 A CB -0.339 18.630 19.000 -0.051 0.000 0.818 37 A HN 0.446 nan 8.150 nan 0.000 0.443 38 L N -0.859 120.226 121.223 -0.229 0.000 2.042 38 L HA -0.280 4.060 4.340 -0.001 0.000 0.210 38 L C 2.853 179.665 176.870 -0.096 0.000 1.076 38 L CA 1.693 56.409 54.840 -0.208 0.000 0.749 38 L CB -0.560 41.325 42.059 -0.290 0.000 0.893 38 L HN 0.501 nan 8.230 nan 0.000 0.432 39 Q N -0.570 119.192 119.800 -0.064 0.000 2.291 39 Q HA -0.184 4.156 4.340 -0.001 0.000 0.206 39 Q C 2.384 178.397 176.000 0.021 0.000 0.976 39 Q CA 1.581 57.371 55.803 -0.021 0.000 0.875 39 Q CB -0.075 28.654 28.738 -0.015 0.000 0.927 39 Q HN 0.635 nan 8.270 nan 0.000 0.450 40 S N -0.906 114.829 115.700 0.059 0.000 2.419 40 S HA -0.099 4.370 4.470 -0.001 0.000 0.235 40 S C 1.550 176.299 174.600 0.248 0.000 1.019 40 S CA 1.094 59.398 58.200 0.174 0.000 0.982 40 S CB -0.193 63.173 63.200 0.276 0.000 0.789 40 S HN 0.550 nan 8.310 nan 0.000 0.490 41 G N 0.493 109.339 108.800 0.077 0.000 2.144 41 G HA2 0.040 3.999 3.960 -0.001 0.000 0.218 41 G HA3 0.040 3.999 3.960 -0.001 0.000 0.218 41 G C 0.199 174.871 174.900 -0.381 0.000 0.988 41 G CA 0.001 45.073 45.100 -0.047 0.000 0.659 41 G HN 1.323 nan 8.290 nan 0.000 0.522 42 A N 0.514 123.099 122.820 -0.392 0.000 2.520 42 A HA 0.616 4.935 4.320 -0.001 0.000 0.235 42 A C 1.576 178.910 177.584 -0.418 0.000 1.065 42 A CA 1.308 52.917 52.037 -0.714 0.000 0.764 42 A CB 0.343 19.240 19.000 -0.171 0.000 1.002 42 A HN 1.734 nan 8.150 nan 0.000 0.502 43 S N 0.921 116.381 115.700 -0.400 0.000 2.577 43 S HA 0.348 4.818 4.470 -0.001 0.000 0.219 43 S C 0.428 174.959 174.600 -0.116 0.000 0.962 43 S CA 0.052 58.125 58.200 -0.212 0.000 0.921 43 S CB -0.133 62.955 63.200 -0.187 0.000 0.789 43 S HN 0.838 nan 8.310 nan 0.000 0.497 44 R N 0.013 120.452 120.500 -0.102 0.000 2.808 44 R HA 0.413 4.753 4.340 -0.001 0.000 0.254 44 R C -2.530 173.781 176.300 0.019 0.000 1.145 44 R CA -0.256 55.831 56.100 -0.021 0.000 1.066 44 R CB 1.423 31.722 30.300 -0.002 0.000 1.268 44 R HN 0.135 nan 8.270 nan 0.000 0.447 45 V N 6.410 126.364 119.914 0.066 0.000 2.409 45 V HA 0.496 4.615 4.120 -0.001 0.000 0.290 45 V C -0.180 176.046 176.094 0.221 0.000 1.017 45 V CA -0.558 61.820 62.300 0.130 0.000 0.841 45 V CB 1.647 33.507 31.823 0.062 0.000 1.003 45 V HN 0.577 nan 8.190 nan 0.000 0.426 46 I N 5.355 126.033 120.570 0.181 0.000 2.404 46 I HA 0.475 4.645 4.170 -0.001 0.000 0.293 46 I C -0.732 175.477 176.117 0.154 0.000 0.992 46 I CA -0.822 60.567 61.300 0.148 0.000 1.149 46 I CB 2.030 40.086 38.000 0.093 0.000 1.315 46 I HN 0.315 nan 8.210 nan 0.000 0.446 47 I N 5.182 125.819 120.570 0.112 0.000 2.312 47 I HA 0.291 4.460 4.170 -0.001 0.000 0.291 47 I C 0.627 176.773 176.117 0.048 0.000 1.031 47 I CA -0.556 60.796 61.300 0.088 0.000 1.293 47 I CB 0.843 38.859 38.000 0.026 0.000 1.403 47 I HN 0.554 nan 8.210 nan 0.000 0.484 48 A N 5.223 128.078 122.820 0.059 0.000 2.252 48 A HA 0.664 4.983 4.320 -0.001 0.000 0.309 48 A C 0.278 177.886 177.584 0.039 0.000 1.285 48 A CA -0.229 51.831 52.037 0.039 0.000 0.900 48 A CB 0.585 19.605 19.000 0.032 0.000 1.157 48 A HN 0.700 nan 8.150 nan 0.000 0.536 49 T N 0.094 114.666 114.554 0.030 0.000 2.838 49 T HA 0.557 4.907 4.350 -0.001 0.000 0.292 49 T C -0.809 173.914 174.700 0.038 0.000 1.113 49 T CA 0.117 62.236 62.100 0.033 0.000 1.008 49 T CB 1.461 70.339 68.868 0.018 0.000 1.259 49 T HN 0.679 nan 8.240 nan 0.000 0.520 50 D N 0.708 121.131 120.400 0.038 0.000 2.582 50 D HA 0.170 4.810 4.640 -0.001 0.000 0.246 50 D C -0.101 176.212 176.300 0.022 0.000 1.334 50 D CA -0.337 53.686 54.000 0.039 0.000 0.805 50 D CB -0.117 40.716 40.800 0.054 0.000 1.087 50 D HN 0.403 nan 8.370 nan 0.000 0.499 51 N N 0.959 119.668 118.700 0.015 0.000 2.336 51 N HA 0.034 4.774 4.740 -0.001 0.000 0.290 51 N C 0.494 176.002 175.510 -0.003 0.000 1.058 51 N CA -0.214 52.840 53.050 0.008 0.000 0.865 51 N CB 2.117 40.611 38.487 0.012 0.000 1.581 51 N HN -0.273 nan 8.380 nan 0.000 0.480 52 E N 2.467 122.663 120.200 -0.007 0.000 2.085 52 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 52 E C 0.825 177.413 176.600 -0.020 0.000 0.994 52 E CA 1.453 57.844 56.400 -0.015 0.000 0.801 52 E CB -0.116 29.576 29.700 -0.013 0.000 0.743 52 E HN 0.593 nan 8.360 nan 0.000 0.453 53 N N 0.451 119.145 118.700 -0.011 0.000 2.120 53 N HA -0.114 4.625 4.740 -0.001 0.000 0.188 53 N C 1.965 177.468 175.510 -0.012 0.000 1.024 53 N CA 1.054 54.099 53.050 -0.009 0.000 0.852 53 N CB -0.357 38.131 38.487 0.001 0.000 1.003 53 N HN 0.025 nan 8.380 nan 0.000 0.424 54 V N 0.787 120.697 119.914 -0.007 0.000 2.453 54 V HA -0.079 4.040 4.120 -0.001 0.000 0.247 54 V C 2.327 178.391 176.094 -0.050 0.000 1.048 54 V CA 1.521 63.817 62.300 -0.006 0.000 1.049 54 V CB -1.085 30.747 31.823 0.015 0.000 0.672 54 V HN 0.275 nan 8.190 nan 0.000 0.457 55 A N 0.563 123.350 122.820 -0.054 0.000 1.865 55 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 55 A C 2.014 179.520 177.584 -0.131 0.000 1.191 55 A CA 2.222 54.207 52.037 -0.088 0.000 0.623 55 A CB -0.720 18.244 19.000 -0.059 0.000 0.826 55 A HN 0.535 nan 8.150 nan 0.000 0.444 56 D N -0.282 120.060 120.400 -0.097 0.000 2.097 56 D HA -0.105 4.535 4.640 -0.001 0.000 0.195 56 D C 2.117 178.334 176.300 -0.139 0.000 0.989 56 D CA 1.497 55.435 54.000 -0.104 0.000 0.827 56 D CB -0.672 40.091 40.800 -0.062 0.000 0.966 56 D HN 0.212 nan 8.370 nan 0.000 0.456 57 V N 1.680 121.531 119.914 -0.106 0.000 2.287 57 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 57 V C 2.594 178.515 176.094 -0.289 0.000 1.053 57 V CA 1.931 64.181 62.300 -0.082 0.000 1.027 57 V CB -0.886 30.948 31.823 0.020 0.000 0.646 57 V HN 0.194 nan 8.190 nan 0.000 0.447 58 A N -0.305 122.260 122.820 -0.426 0.000 1.883 58 A HA -0.293 4.027 4.320 -0.001 0.000 0.217 58 A C 2.245 179.128 177.584 -1.169 0.000 1.186 58 A CA 2.314 53.722 52.037 -1.047 0.000 0.624 58 A CB -0.534 18.146 19.000 -0.534 0.000 0.822 58 A HN 0.515 nan 8.150 nan 0.000 0.444 59 K N 0.420 120.476 120.400 -0.573 0.000 2.152 59 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 59 K C 2.261 178.645 176.600 -0.361 0.000 1.048 59 K CA 1.457 57.501 56.287 -0.405 0.000 0.933 59 K CB -0.204 32.161 32.500 -0.225 0.000 0.721 59 K HN 0.673 nan 8.250 nan 0.000 0.447 60 S N 0.534 116.037 115.700 -0.328 0.000 2.469 60 S HA -0.145 4.324 4.470 -0.001 0.000 0.238 60 S C 1.308 175.857 174.600 -0.084 0.000 0.998 60 S CA 0.676 58.783 58.200 -0.156 0.000 0.957 60 S CB -0.571 62.592 63.200 -0.062 0.000 0.764 60 S HN 0.399 nan 8.310 nan 0.000 0.514 61 F N -0.222 119.649 119.950 -0.131 0.000 2.750 61 F HA 0.731 5.258 4.527 -0.000 0.000 0.297 61 F C 1.084 176.822 175.800 -0.104 0.000 1.138 61 F CA -0.690 57.241 58.000 -0.115 0.000 1.346 61 F CB -0.330 38.594 39.000 -0.127 0.000 0.965 61 F HN 0.169 nan 8.300 nan 0.000 0.514 62 G N 0.835 109.564 108.800 -0.118 0.000 2.256 62 G HA2 0.037 3.996 3.960 -0.001 0.000 0.272 62 G HA3 0.037 3.996 3.960 -0.001 0.000 0.272 62 G C -0.050 174.824 174.900 -0.044 0.000 1.076 62 G CA -0.139 44.945 45.100 -0.028 0.000 0.882 62 G HN 1.036 nan 8.290 nan 0.000 0.497 63 A N -0.439 122.182 122.820 -0.333 0.000 2.340 63 A HA 0.812 5.132 4.320 -0.001 0.000 0.331 63 A C 0.263 177.757 177.584 -0.150 0.000 1.140 63 A CA 0.027 51.882 52.037 -0.302 0.000 0.801 63 A CB 1.034 19.544 19.000 -0.816 0.000 1.234 63 A HN 0.806 nan 8.150 nan 0.000 0.469 64 E N 1.583 121.780 120.200 -0.006 0.000 2.316 64 E HA 0.442 4.792 4.350 -0.001 0.000 0.275 64 E C -1.122 175.459 176.600 -0.033 0.000 1.029 64 E CA -0.185 56.211 56.400 -0.007 0.000 0.871 64 E CB 0.702 30.427 29.700 0.042 0.000 1.022 64 E HN 0.358 nan 8.360 nan 0.000 0.418 65 V N 4.769 124.651 119.914 -0.053 0.000 2.769 65 V HA 0.384 4.504 4.120 -0.001 0.000 0.312 65 V C -0.166 175.915 176.094 -0.022 0.000 1.061 65 V CA -0.840 61.428 62.300 -0.053 0.000 0.931 65 V CB 1.629 33.396 31.823 -0.094 0.000 1.010 65 V HN 0.970 nan 8.190 nan 0.000 0.433 69 S N 0.030 115.790 115.700 0.100 0.000 2.645 69 S HA 0.473 4.942 4.470 -0.001 0.000 0.266 69 S C 1.817 176.415 174.600 -0.004 0.000 1.258 69 S CA -0.098 58.102 58.200 -0.002 0.000 0.990 69 S CB 0.693 63.840 63.200 -0.088 0.000 0.967 69 S HN 1.772 nan 8.310 nan 0.000 0.556 70 V N -0.736 119.158 119.914 -0.034 0.000 2.515 70 V HA -0.007 4.113 4.120 -0.001 0.000 0.250 70 V C 0.886 176.941 176.094 -0.065 0.000 1.058 70 V CA 1.087 63.375 62.300 -0.019 0.000 1.064 70 V CB -1.413 30.399 31.823 -0.017 0.000 0.675 70 V HN 0.801 nan 8.190 nan 0.000 0.461 71 N N 1.898 120.496 118.700 -0.170 0.000 2.950 71 N HA 0.099 4.839 4.740 -0.001 0.000 0.313 71 N C -0.487 174.725 175.510 -0.497 0.000 1.213 71 N CA 0.501 53.403 53.050 -0.246 0.000 1.184 71 N CB -0.965 37.389 38.487 -0.222 0.000 1.454 71 N HN 0.678 nan 8.380 nan 0.000 0.532 72 H N 0.018 119.098 119.070 0.016 0.000 3.042 72 H HA 0.231 4.787 4.556 -0.001 0.000 0.345 72 H C 0.085 175.430 175.328 0.027 0.000 1.052 72 H CA -0.565 55.496 56.048 0.022 0.000 1.311 72 H CB 1.205 30.979 29.762 0.021 0.000 1.810 72 H HN 0.183 nan 8.280 nan 0.000 0.505 73 N N 1.078 119.874 118.700 0.159 0.000 2.268 73 N HA 0.021 4.761 4.740 -0.001 0.000 0.204 73 N C -0.013 175.557 175.510 0.099 0.000 1.124 73 N CA 0.084 53.196 53.050 0.103 0.000 0.838 73 N CB 0.985 39.517 38.487 0.076 0.000 0.994 73 N HN 0.569 nan 8.380 nan 0.000 0.489 74 S N -2.829 112.935 115.700 0.107 0.000 2.567 74 S HA 0.462 4.931 4.470 -0.001 0.000 0.270 74 S C 0.937 175.549 174.600 0.020 0.000 1.152 74 S CA -0.368 57.870 58.200 0.063 0.000 0.835 74 S CB 0.956 64.193 63.200 0.062 0.000 1.115 74 S HN -0.027 nan 8.310 nan 0.000 0.459 75 G N 1.371 110.179 108.800 0.013 0.000 2.446 75 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.217 75 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.217 75 G C 1.162 176.022 174.900 -0.066 0.000 1.168 75 G CA 1.717 46.818 45.100 0.002 0.000 0.771 75 G HN 0.874 nan 8.290 nan 0.000 0.551 76 T N 0.736 115.213 114.554 -0.128 0.000 2.665 76 T HA -0.120 4.229 4.350 -0.001 0.000 0.268 76 T C 2.151 176.685 174.700 -0.277 0.000 1.035 76 T CA 1.655 63.579 62.100 -0.293 0.000 1.151 76 T CB -0.226 68.222 68.868 -0.700 0.000 0.862 76 T HN 0.473 nan 8.240 nan 0.000 0.438 77 E N 0.394 120.502 120.200 -0.154 0.000 2.077 77 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 77 E C 2.473 178.775 176.600 -0.497 0.000 0.989 77 E CA 0.843 57.169 56.400 -0.123 0.000 0.800 77 E CB -0.102 29.655 29.700 0.096 0.000 0.746 77 E HN 0.315 nan 8.360 nan 0.000 0.452 78 R N 0.670 120.841 120.500 -0.547 0.000 2.081 78 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 78 R C 2.335 178.421 176.300 -0.356 0.000 1.131 78 R CA 0.918 56.612 56.100 -0.677 0.000 0.960 78 R CB -0.125 30.027 30.300 -0.247 0.000 0.856 78 R HN 0.172 nan 8.270 nan 0.000 0.436 79 L N 0.350 121.442 121.223 -0.218 0.000 2.042 79 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 79 L C 2.714 179.488 176.870 -0.160 0.000 1.076 79 L CA 1.490 56.247 54.840 -0.138 0.000 0.749 79 L CB -1.003 41.002 42.059 -0.090 0.000 0.893 79 L HN 0.350 nan 8.230 nan 0.000 0.432 80 A N 0.451 123.147 122.820 -0.207 0.000 1.869 80 A HA -0.332 3.987 4.320 -0.001 0.000 0.218 80 A C 2.282 179.803 177.584 -0.106 0.000 1.203 80 A CA 2.396 54.338 52.037 -0.158 0.000 0.638 80 A CB -0.794 18.125 19.000 -0.134 0.000 0.831 80 A HN 0.543 nan 8.150 nan 0.000 0.450 81 E N -0.398 119.734 120.200 -0.114 0.000 2.085 81 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 81 E C 1.887 178.472 176.600 -0.025 0.000 0.994 81 E CA 1.604 57.990 56.400 -0.024 0.000 0.801 81 E CB -0.217 29.529 29.700 0.075 0.000 0.743 81 E HN 0.339 nan 8.360 nan 0.000 0.453 82 V N 1.399 121.285 119.914 -0.046 0.000 2.287 82 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 82 V C 2.640 178.725 176.094 -0.015 0.000 1.053 82 V CA 1.774 64.061 62.300 -0.021 0.000 1.027 82 V CB -0.701 31.113 31.823 -0.016 0.000 0.646 82 V HN 0.507 nan 8.190 nan 0.000 0.447 83 V N 0.013 119.908 119.914 -0.030 0.000 2.626 83 V HA -0.133 3.986 4.120 -0.001 0.000 0.252 83 V C 2.409 178.493 176.094 -0.018 0.000 1.067 83 V CA 2.477 64.764 62.300 -0.022 0.000 1.081 83 V CB -0.661 31.140 31.823 -0.036 0.000 0.686 83 V HN 0.620 nan 8.190 nan 0.000 0.468 84 E N 0.871 121.058 120.200 -0.021 0.000 2.033 84 E HA -0.167 4.183 4.350 -0.001 0.000 0.189 84 E C 2.163 178.760 176.600 -0.005 0.000 0.979 84 E CA 1.400 57.792 56.400 -0.014 0.000 0.802 84 E CB -0.747 28.946 29.700 -0.012 0.000 0.763 84 E HN 0.742 nan 8.360 nan 0.000 0.449 85 K N -0.326 120.074 120.400 -0.000 0.000 2.074 85 K HA 0.004 4.323 4.320 -0.001 0.000 0.209 85 K C 2.136 178.738 176.600 0.003 0.000 1.048 85 K CA 1.484 57.774 56.287 0.004 0.000 0.926 85 K CB -0.207 32.298 32.500 0.009 0.000 0.713 85 K HN 0.300 nan 8.250 nan 0.000 0.444 86 L N -0.235 120.991 121.223 0.004 0.000 2.591 86 L HA 0.145 4.484 4.340 -0.001 0.000 0.228 86 L C 0.664 177.537 176.870 0.005 0.000 1.133 86 L CA 0.131 54.974 54.840 0.006 0.000 0.880 86 L CB -0.141 41.925 42.059 0.011 0.000 1.033 86 L HN 0.200 nan 8.230 nan 0.000 0.450 87 A N 0.719 123.540 122.820 0.002 0.000 2.869 87 A HA -0.189 4.130 4.320 -0.001 0.000 0.280 87 A C 0.434 178.021 177.584 0.006 0.000 1.458 87 A CA 0.230 52.269 52.037 0.002 0.000 0.776 87 A CB -2.346 16.655 19.000 0.003 0.000 1.028 87 A HN 0.224 nan 8.150 nan 0.000 0.547 88 I N 0.944 121.519 120.570 0.007 0.000 2.662 88 I HA 0.140 4.309 4.170 -0.001 0.000 0.285 88 I C -1.589 174.536 176.117 0.013 0.000 1.161 88 I CA -1.795 59.514 61.300 0.015 0.000 1.415 88 I CB -0.561 37.452 38.000 0.021 0.000 1.385 88 I HN 0.155 nan 8.210 nan 0.000 0.552 89 P HA 0.013 nan 4.420 nan 0.000 0.264 89 P C 0.595 177.909 177.300 0.023 0.000 1.183 89 P CA -0.015 63.096 63.100 0.018 0.000 0.763 89 P CB 0.703 32.416 31.700 0.020 0.000 0.807 90 D N 1.764 122.175 120.400 0.019 0.000 2.191 90 D HA -0.244 4.395 4.640 -0.001 0.000 0.190 90 D C 1.429 177.755 176.300 0.044 0.000 1.007 90 D CA 1.449 55.463 54.000 0.024 0.000 0.865 90 D CB -0.493 40.318 40.800 0.019 0.000 0.929 90 D HN 0.535 nan 8.370 nan 0.000 0.447 91 N N 0.687 119.414 118.700 0.044 0.000 2.494 91 N HA -0.121 4.618 4.740 -0.001 0.000 0.182 91 N C 0.159 175.709 175.510 0.067 0.000 1.076 91 N CA 0.008 53.091 53.050 0.055 0.000 0.908 91 N CB 0.268 38.782 38.487 0.044 0.000 0.967 91 N HN 0.079 nan 8.380 nan 0.000 0.449 92 E N 1.096 121.335 120.200 0.065 0.000 2.465 92 E HA 0.023 4.372 4.350 -0.001 0.000 0.260 92 E C -0.406 176.262 176.600 0.114 0.000 0.980 92 E CA 0.144 56.592 56.400 0.079 0.000 0.927 92 E CB 0.407 30.147 29.700 0.067 0.000 0.934 92 E HN 0.145 nan 8.360 nan 0.000 0.459 93 I N 5.811 126.465 120.570 0.141 0.000 2.396 93 I HA 0.121 4.291 4.170 -0.001 0.000 0.289 93 I C 0.002 176.253 176.117 0.224 0.000 1.056 93 I CA -0.159 61.251 61.300 0.183 0.000 1.365 93 I CB 0.365 38.480 38.000 0.192 0.000 1.407 93 I HN 0.475 nan 8.210 nan 0.000 0.509 94 I N 7.198 127.920 120.570 0.252 0.000 2.354 94 I HA 0.244 4.414 4.170 -0.001 0.000 0.292 94 I C -0.347 175.950 176.117 0.301 0.000 0.989 94 I CA -0.489 60.977 61.300 0.277 0.000 1.188 94 I CB 1.792 39.944 38.000 0.253 0.000 1.342 94 I HN 0.175 nan 8.210 nan 0.000 0.457 95 V N 6.151 126.204 119.914 0.232 0.000 2.313 95 V HA 0.244 4.363 4.120 -0.001 0.000 0.278 95 V C -0.007 176.174 176.094 0.144 0.000 1.017 95 V CA -0.722 61.650 62.300 0.120 0.000 0.823 95 V CB 1.206 33.039 31.823 0.018 0.000 1.010 95 V HN 0.687 nan 8.190 nan 0.000 0.443 96 N N 6.086 124.880 118.700 0.157 0.000 2.420 96 N HA 0.247 4.987 4.740 -0.001 0.000 0.262 96 N C -0.655 174.908 175.510 0.088 0.000 1.144 96 N CA 0.028 53.189 53.050 0.185 0.000 0.952 96 N CB 0.637 39.306 38.487 0.304 0.000 1.081 96 N HN 0.613 nan 8.380 nan 0.000 0.480 97 I N 3.427 124.045 120.570 0.079 0.000 2.388 97 I HA 0.108 4.277 4.170 -0.001 0.000 0.281 97 I C 0.252 176.398 176.117 0.048 0.000 1.046 97 I CA -0.669 60.649 61.300 0.029 0.000 1.187 97 I CB 0.753 38.773 38.000 0.034 0.000 1.351 97 I HN 0.366 nan 8.210 nan 0.000 0.472 98 Q N 3.815 123.632 119.800 0.029 0.000 2.308 98 Q HA -0.050 4.290 4.340 -0.001 0.000 0.313 98 Q C 1.462 177.487 176.000 0.041 0.000 1.075 98 Q CA 0.266 56.096 55.803 0.044 0.000 0.995 98 Q CB 0.596 29.350 28.738 0.026 0.000 1.107 98 Q HN 0.882 nan 8.270 nan 0.000 0.380 99 G N 2.899 111.737 108.800 0.062 0.000 2.615 99 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.213 99 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.213 99 G C 0.159 175.092 174.900 0.054 0.000 1.135 99 G CA 0.864 46.009 45.100 0.074 0.000 0.772 99 G HN 0.814 nan 8.290 nan 0.000 0.542 100 D N -1.127 119.290 120.400 0.029 0.000 2.670 100 D HA 0.174 4.813 4.640 -0.001 0.000 0.255 100 D C 0.000 176.292 176.300 -0.013 0.000 1.286 100 D CA -0.439 53.566 54.000 0.009 0.000 0.830 100 D CB 0.482 41.285 40.800 0.005 0.000 1.065 100 D HN -0.071 nan 8.370 nan 0.000 0.486 101 E N 1.967 122.160 120.200 -0.011 0.000 2.089 101 E HA 0.143 4.493 4.350 -0.001 0.000 0.284 101 E C -1.206 175.374 176.600 -0.034 0.000 1.023 101 E CA -2.078 54.302 56.400 -0.034 0.000 0.819 101 E CB 1.518 31.190 29.700 -0.047 0.000 1.076 101 E HN 0.106 nan 8.360 nan 0.000 0.396 102 P HA -0.164 nan 4.420 nan 0.000 0.216 102 P C 0.542 177.815 177.300 -0.044 0.000 1.167 102 P CA 1.510 64.580 63.100 -0.051 0.000 0.933 102 P CB 0.175 31.846 31.700 -0.048 0.000 0.793 103 L N -4.447 116.754 121.223 -0.037 0.000 2.582 103 L HA 0.584 4.923 4.340 -0.001 0.000 0.257 103 L C -1.432 175.422 176.870 -0.028 0.000 0.974 103 L CA -1.019 53.806 54.840 -0.025 0.000 0.851 103 L CB 1.949 43.997 42.059 -0.019 0.000 1.424 103 L HN -0.215 nan 8.230 nan 0.000 0.412 104 I N 2.483 123.042 120.570 -0.019 0.000 2.517 104 I HA 0.313 4.483 4.170 -0.001 0.000 0.280 104 I C -2.357 173.750 176.117 -0.016 0.000 1.061 104 I CA -1.441 59.843 61.300 -0.026 0.000 1.091 104 I CB 2.341 40.323 38.000 -0.029 0.000 1.205 104 I HN 0.433 nan 8.210 nan 0.000 0.459 105 P HA 0.057 nan 4.420 nan 0.000 0.256 105 P C -2.088 175.206 177.300 -0.010 0.000 1.189 105 P CA -0.854 62.241 63.100 -0.009 0.000 0.808 105 P CB 0.044 31.739 31.700 -0.009 0.000 0.793 106 P HA -0.194 nan 4.420 nan 0.000 0.217 106 P C 1.394 178.702 177.300 0.013 0.000 1.148 106 P CA 0.996 64.102 63.100 0.011 0.000 0.828 106 P CB -0.149 31.563 31.700 0.020 0.000 0.783 107 V N 1.129 121.050 119.914 0.011 0.000 2.317 107 V HA -0.295 3.825 4.120 -0.001 0.000 0.251 107 V C 2.458 178.543 176.094 -0.015 0.000 1.065 107 V CA 2.192 64.498 62.300 0.010 0.000 1.049 107 V CB -1.593 30.235 31.823 0.008 0.000 0.651 107 V HN 0.183 nan 8.190 nan 0.000 0.450 108 I N -1.019 119.533 120.570 -0.030 0.000 2.163 108 I HA -0.189 3.981 4.170 -0.001 0.000 0.243 108 I C 2.328 178.385 176.117 -0.100 0.000 1.085 108 I CA 1.880 63.149 61.300 -0.052 0.000 1.347 108 I CB -1.007 36.964 38.000 -0.050 0.000 1.044 108 I HN 0.150 nan 8.210 nan 0.000 0.408 109 V N 1.810 121.650 119.914 -0.124 0.000 2.277 109 V HA -0.392 3.727 4.120 -0.001 0.000 0.253 109 V C 3.524 179.356 176.094 -0.436 0.000 1.067 109 V CA 3.422 65.575 62.300 -0.245 0.000 1.047 109 V CB -1.752 29.962 31.823 -0.181 0.000 0.649 109 V HN 0.720 nan 8.190 nan 0.000 0.447 110 R N -0.463 119.858 120.500 -0.299 0.000 2.096 110 R HA -0.209 4.131 4.340 -0.001 0.000 0.235 110 R C 2.304 178.505 176.300 -0.164 0.000 1.127 110 R CA 2.842 58.793 56.100 -0.247 0.000 0.968 110 R CB -1.606 28.717 30.300 0.040 0.000 0.861 110 R HN 0.736 nan 8.270 nan 0.000 0.440 111 Q N 0.647 120.385 119.800 -0.103 0.000 1.975 111 Q HA -0.097 4.243 4.340 -0.001 0.000 0.205 111 Q C 2.797 178.763 176.000 -0.057 0.000 0.990 111 Q CA 3.179 58.952 55.803 -0.050 0.000 0.845 111 Q CB -1.583 27.142 28.738 -0.023 0.000 0.913 111 Q HN 1.182 nan 8.270 nan 0.000 0.420 112 V N -1.304 118.555 119.914 -0.091 0.000 2.282 112 V HA -0.180 3.940 4.120 -0.001 0.000 0.249 112 V C 2.617 178.662 176.094 -0.082 0.000 1.057 112 V CA 2.596 64.853 62.300 -0.072 0.000 1.032 112 V CB -1.749 30.012 31.823 -0.103 0.000 0.645 112 V HN 0.775 nan 8.190 nan 0.000 0.447 113 A N 0.748 123.460 122.820 -0.181 0.000 1.892 113 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 113 A C 1.959 179.521 177.584 -0.035 0.000 1.188 113 A CA 2.344 54.292 52.037 -0.148 0.000 0.631 113 A CB -0.999 17.788 19.000 -0.355 0.000 0.822 113 A HN 0.647 nan 8.150 nan 0.000 0.447 114 D N -0.199 120.183 120.400 -0.030 0.000 2.269 114 D HA -0.081 4.558 4.640 -0.001 0.000 0.208 114 D C 1.288 177.592 176.300 0.007 0.000 0.963 114 D CA 0.741 54.742 54.000 0.002 0.000 0.864 114 D CB -0.430 40.371 40.800 0.001 0.000 0.936 114 D HN 0.371 nan 8.370 nan 0.000 0.505 115 N N 0.734 119.453 118.700 0.032 0.000 2.289 115 N HA -0.072 4.668 4.740 -0.001 0.000 0.184 115 N C 1.999 177.566 175.510 0.095 0.000 1.016 115 N CA 0.180 53.291 53.050 0.101 0.000 0.872 115 N CB -0.308 38.247 38.487 0.112 0.000 0.973 115 N HN 0.273 nan 8.380 nan 0.000 0.433 116 L N 0.245 121.504 121.223 0.061 0.000 1.997 116 L HA -0.243 4.097 4.340 -0.001 0.000 0.216 116 L C 2.218 179.119 176.870 0.051 0.000 1.074 116 L CA 1.786 56.663 54.840 0.061 0.000 0.763 116 L CB -0.544 41.546 42.059 0.051 0.000 0.890 116 L HN 0.197 nan 8.230 nan 0.000 0.434 117 A N -0.794 122.039 122.820 0.021 0.000 1.975 117 A HA -0.154 4.166 4.320 -0.001 0.000 0.215 117 A C 2.330 179.879 177.584 -0.059 0.000 1.170 117 A CA 1.203 53.238 52.037 -0.004 0.000 0.656 117 A CB -0.277 18.719 19.000 -0.006 0.000 0.821 117 A HN 0.308 nan 8.150 nan 0.000 0.449 118 K N -0.808 119.523 120.400 -0.115 0.000 1.991 118 K HA -0.144 4.176 4.320 -0.001 0.000 0.212 118 K C 0.665 176.992 176.600 -0.457 0.000 1.049 118 K CA 1.967 58.048 56.287 -0.342 0.000 0.932 118 K CB -0.307 31.912 32.500 -0.470 0.000 0.717 118 K HN 0.405 nan 8.250 nan 0.000 0.441 119 F N 1.006 120.879 119.950 -0.129 0.000 2.645 119 F HA 0.232 4.758 4.527 -0.001 0.000 0.300 119 F C -0.330 175.535 175.800 0.108 0.000 1.115 119 F CA -0.430 57.541 58.000 -0.047 0.000 1.355 119 F CB -0.458 38.345 39.000 -0.327 0.000 1.026 119 F HN 0.118 nan 8.300 nan 0.000 0.536 120 N N 0.739 119.527 118.700 0.148 0.000 2.642 120 N HA -0.129 4.611 4.740 -0.001 0.000 0.269 120 N C -1.120 174.475 175.510 0.141 0.000 1.073 120 N CA 0.760 53.878 53.050 0.114 0.000 0.748 120 N CB -0.696 37.842 38.487 0.085 0.000 0.894 120 N HN 0.218 nan 8.380 nan 0.000 0.548 121 V N -2.743 117.249 119.914 0.130 0.000 3.114 121 V HA 0.650 4.769 4.120 -0.001 0.000 0.308 121 V C 0.087 176.172 176.094 -0.014 0.000 1.168 121 V CA -1.279 61.079 62.300 0.097 0.000 1.015 121 V CB 2.309 34.249 31.823 0.195 0.000 1.050 121 V HN 0.141 nan 8.190 nan 0.000 0.433 125 S N -0.570 115.183 115.700 0.088 0.000 2.790 125 S HA 0.895 5.365 4.470 -0.001 0.000 0.292 125 S C -2.121 172.487 174.600 0.013 0.000 1.197 125 S CA -0.322 57.900 58.200 0.036 0.000 0.851 125 S CB 1.225 64.519 63.200 0.157 0.000 1.217 125 S HN 1.660 nan 8.310 nan 0.000 0.526 126 L N 0.845 122.072 121.223 0.006 0.000 2.376 126 L HA 1.002 5.341 4.340 -0.001 0.000 0.258 126 L C -0.491 176.398 176.870 0.032 0.000 1.013 126 L CA -0.142 54.686 54.840 -0.021 0.000 0.822 126 L CB 1.639 43.650 42.059 -0.079 0.000 1.388 126 L HN 0.996 nan 8.230 nan 0.000 0.413 127 A N 1.266 124.078 122.820 -0.012 0.000 2.569 127 A HA 0.889 5.208 4.320 -0.001 0.000 0.290 127 A C -1.854 175.706 177.584 -0.041 0.000 1.136 127 A CA -0.563 51.471 52.037 -0.005 0.000 0.710 127 A CB 1.945 20.936 19.000 -0.014 0.000 1.303 127 A HN 0.609 nan 8.150 nan 0.000 0.413 128 V N -0.029 119.855 119.914 -0.049 0.000 2.789 128 V HA 0.578 4.698 4.120 -0.001 0.000 0.311 128 V C -0.148 175.881 176.094 -0.107 0.000 1.073 128 V CA -0.684 61.577 62.300 -0.065 0.000 0.921 128 V CB 1.972 33.755 31.823 -0.066 0.000 1.009 128 V HN 0.981 nan 8.190 nan 0.000 0.426 129 K N 6.372 126.701 120.400 -0.119 0.000 2.436 129 K HA 0.349 4.668 4.320 -0.001 0.000 0.282 129 K C -0.088 176.199 176.600 -0.523 0.000 1.044 129 K CA -0.033 56.144 56.287 -0.183 0.000 1.028 129 K CB -0.148 32.347 32.500 -0.008 0.000 0.919 129 K HN 0.590 nan 8.250 nan 0.000 0.474 130 I N 5.111 125.493 120.570 -0.313 0.000 2.618 130 I HA 0.076 4.246 4.170 -0.001 0.000 0.284 130 I C 1.341 177.247 176.117 -0.351 0.000 1.146 130 I CA 0.086 61.196 61.300 -0.316 0.000 1.425 130 I CB 0.558 38.498 38.000 -0.099 0.000 1.383 130 I HN 0.815 nan 8.210 nan 0.000 0.562 131 H N 2.723 121.803 119.070 0.016 0.000 2.885 131 H HA 0.172 4.728 4.556 -0.000 0.000 0.260 131 H C -0.236 175.099 175.328 0.011 0.000 0.985 131 H CA -0.115 55.943 56.048 0.016 0.000 1.210 131 H CB 0.252 30.021 29.762 0.011 0.000 1.466 131 H HN 0.518 nan 8.280 nan 0.000 0.493 132 D N 0.458 120.901 120.400 0.071 0.000 2.256 132 D HA 0.388 5.028 4.640 -0.001 0.000 0.240 132 D C 0.990 177.297 176.300 0.012 0.000 1.062 132 D CA -0.335 53.693 54.000 0.046 0.000 0.832 132 D CB 1.652 42.474 40.800 0.037 0.000 1.135 132 D HN 0.074 nan 8.370 nan 0.000 0.484 133 A N 3.538 126.373 122.820 0.025 0.000 2.121 133 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 133 A C 1.800 179.438 177.584 0.090 0.000 1.154 133 A CA 0.917 52.968 52.037 0.023 0.000 0.679 133 A CB -0.412 18.635 19.000 0.080 0.000 0.795 133 A HN 0.615 nan 8.150 nan 0.000 0.458 134 E N 0.891 121.136 120.200 0.074 0.000 2.204 134 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 134 E C 1.957 178.604 176.600 0.078 0.000 0.990 134 E CA 1.545 58.000 56.400 0.092 0.000 0.821 134 E CB -0.209 29.515 29.700 0.039 0.000 0.750 134 E HN 0.875 nan 8.360 nan 0.000 0.477 135 E N -0.595 119.612 120.200 0.011 0.000 2.371 135 E HA -0.120 4.230 4.350 -0.001 0.000 0.194 135 E C 1.792 178.333 176.600 -0.097 0.000 1.012 135 E CA 0.160 56.544 56.400 -0.027 0.000 0.860 135 E CB -0.206 29.473 29.700 -0.034 0.000 0.811 135 E HN 0.137 nan 8.360 nan 0.000 0.502 136 L N 0.636 121.739 121.223 -0.199 0.000 2.043 136 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 136 L C 1.602 178.118 176.870 -0.591 0.000 1.075 136 L CA 1.716 56.260 54.840 -0.493 0.000 0.752 136 L CB -0.515 41.016 42.059 -0.880 0.000 0.891 136 L HN 0.180 nan 8.230 nan 0.000 0.432 137 F N -1.681 118.175 119.950 -0.156 0.000 2.660 137 F HA 0.196 4.723 4.527 -0.001 0.000 0.302 137 F C 0.829 176.582 175.800 -0.079 0.000 1.103 137 F CA -0.578 57.340 58.000 -0.137 0.000 1.340 137 F CB -0.574 38.321 39.000 -0.175 0.000 1.048 137 F HN 0.076 nan 8.300 nan 0.000 0.551 138 N N 2.534 121.258 118.700 0.040 0.000 2.426 138 N HA 0.170 4.910 4.740 -0.001 0.000 0.257 138 N C -1.752 173.766 175.510 0.013 0.000 1.002 138 N CA -2.686 50.382 53.050 0.030 0.000 0.942 138 N CB 1.378 39.875 38.487 0.018 0.000 1.112 138 N HN -0.169 nan 8.380 nan 0.000 0.499 139 P HA -0.031 nan 4.420 nan 0.000 0.230 139 P C -0.064 177.249 177.300 0.022 0.000 1.158 139 P CA 0.824 63.939 63.100 0.025 0.000 0.769 139 P CB 0.433 32.151 31.700 0.032 0.000 0.807 140 N N -0.179 118.530 118.700 0.016 0.000 2.280 140 N HA 0.101 4.841 4.740 -0.001 0.000 0.192 140 N C 0.478 175.993 175.510 0.008 0.000 1.109 140 N CA 0.101 53.159 53.050 0.013 0.000 0.855 140 N CB 0.439 38.932 38.487 0.010 0.000 0.974 140 N HN 0.088 nan 8.380 nan 0.000 0.482 141 A N 1.317 124.139 122.820 0.004 0.000 2.280 141 A HA 0.433 4.753 4.320 -0.001 0.000 0.320 141 A C 0.146 177.738 177.584 0.014 0.000 1.366 141 A CA -0.451 51.585 52.037 -0.002 0.000 0.938 141 A CB 0.475 19.463 19.000 -0.019 0.000 1.157 141 A HN -0.071 nan 8.150 nan 0.000 0.536 142 V N 3.375 123.316 119.914 0.044 0.000 2.508 142 V HA 0.121 4.240 4.120 -0.001 0.000 0.281 142 V C 0.300 176.456 176.094 0.105 0.000 1.041 142 V CA 0.015 62.370 62.300 0.092 0.000 1.016 142 V CB 0.599 32.524 31.823 0.170 0.000 0.984 142 V HN 0.796 nan 8.190 nan 0.000 0.478 143 K N 3.606 124.048 120.400 0.069 0.000 2.172 143 K HA 0.665 4.985 4.320 -0.001 0.000 0.276 143 K C -0.641 175.964 176.600 0.009 0.000 1.013 143 K CA -0.164 56.150 56.287 0.045 0.000 0.913 143 K CB 1.777 34.298 32.500 0.034 0.000 1.055 143 K HN 0.465 nan 8.250 nan 0.000 0.461 144 V N 4.079 123.963 119.914 -0.050 0.000 2.962 144 V HA 0.776 4.896 4.120 -0.001 0.000 0.313 144 V C -1.992 173.970 176.094 -0.220 0.000 1.099 144 V CA -0.977 61.170 62.300 -0.256 0.000 0.971 144 V CB 1.978 33.565 31.823 -0.394 0.000 1.028 144 V HN 0.617 nan 8.190 nan 0.000 0.430 145 L N 4.643 125.693 121.223 -0.288 0.000 2.513 145 L HA 0.927 5.266 4.340 -0.001 0.000 0.261 145 L C -0.454 176.279 176.870 -0.227 0.000 0.945 145 L CA 0.645 55.364 54.840 -0.201 0.000 0.848 145 L CB 2.088 44.079 42.059 -0.115 0.000 1.334 145 L HN 1.013 nan 8.230 nan 0.000 0.407 146 T N -0.230 114.202 114.554 -0.202 0.000 2.858 146 T HA 0.767 5.116 4.350 -0.001 0.000 0.285 146 T C -0.364 174.262 174.700 -0.123 0.000 1.052 146 T CA -0.150 61.831 62.100 -0.198 0.000 1.009 146 T CB 1.449 70.146 68.868 -0.285 0.000 1.241 146 T HN 0.821 nan 8.240 nan 0.000 0.542 147 D N -0.464 119.887 120.400 -0.083 0.000 2.507 147 D HA 0.204 4.843 4.640 -0.001 0.000 0.280 147 D C 1.400 177.671 176.300 -0.049 0.000 1.219 147 D CA -0.694 53.291 54.000 -0.024 0.000 1.085 147 D CB 0.421 41.259 40.800 0.065 0.000 1.134 147 D HN 0.814 nan 8.370 nan 0.000 0.583 148 K N -1.055 119.341 120.400 -0.005 0.000 2.280 148 K HA -0.114 4.205 4.320 -0.001 0.000 0.202 148 K C 0.049 176.634 176.600 -0.025 0.000 1.047 148 K CA 1.229 57.509 56.287 -0.012 0.000 0.942 148 K CB -0.158 32.352 32.500 0.018 0.000 0.739 148 K HN 0.232 nan 8.250 nan 0.000 0.457 149 D N -0.057 120.323 120.400 -0.033 0.000 2.369 149 D HA 0.096 4.735 4.640 -0.001 0.000 0.211 149 D C 0.857 176.896 176.300 -0.435 0.000 1.077 149 D CA 0.792 54.728 54.000 -0.106 0.000 0.842 149 D CB 1.088 41.920 40.800 0.053 0.000 0.947 149 D HN 0.502 nan 8.370 nan 0.000 0.509 150 G N 0.780 109.275 108.800 -0.508 0.000 2.163 150 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.213 150 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.213 150 G C -0.181 174.151 174.900 -0.948 0.000 0.991 150 G CA -0.585 43.987 45.100 -0.880 0.000 0.653 150 G HN 0.315 nan 8.290 nan 0.000 0.518 151 Y N 0.687 120.821 120.300 -0.276 0.000 2.436 151 Y HA 0.434 4.984 4.550 -0.001 0.000 0.343 151 Y C 1.323 177.116 175.900 -0.179 0.000 1.008 151 Y CA -0.847 57.158 58.100 -0.158 0.000 1.241 151 Y CB 1.167 39.611 38.460 -0.027 0.000 1.153 151 Y HN 0.041 nan 8.280 nan 0.000 0.521 152 V N 5.518 125.393 119.914 -0.066 0.000 2.694 152 V HA -0.166 3.953 4.120 -0.001 0.000 0.306 152 V C 0.806 176.862 176.094 -0.063 0.000 1.054 152 V CA 0.400 62.589 62.300 -0.184 0.000 1.161 152 V CB 0.664 32.286 31.823 -0.335 0.000 0.916 152 V HN 0.734 nan 8.190 nan 0.000 0.490 153 L N 4.841 126.011 121.223 -0.088 0.000 2.221 153 L HA 0.329 4.668 4.340 -0.001 0.000 0.202 153 L C 0.006 176.952 176.870 0.127 0.000 1.074 153 L CA 1.261 56.109 54.840 0.013 0.000 0.795 153 L CB -0.304 41.755 42.059 -0.000 0.000 0.960 153 L HN 0.728 nan 8.230 nan 0.000 0.458 154 Y N -2.039 118.161 120.300 -0.168 0.000 2.583 154 Y HA 0.429 4.979 4.550 -0.001 0.000 0.330 154 Y C -1.637 174.155 175.900 -0.180 0.000 1.185 154 Y CA -1.976 56.076 58.100 -0.079 0.000 1.107 154 Y CB 0.844 39.303 38.460 -0.000 0.000 1.344 154 Y HN -0.157 nan 8.280 nan 0.000 0.463 155 F N 2.720 122.170 119.950 -0.833 0.000 2.522 155 F HA 0.800 5.326 4.527 -0.001 0.000 0.324 155 F C 0.177 175.445 175.800 -0.887 0.000 1.077 155 F CA -0.657 56.973 58.000 -0.617 0.000 0.944 155 F CB 2.243 41.000 39.000 -0.404 0.000 1.175 155 F HN 0.374 nan 8.300 nan 0.000 0.468 156 S N 0.981 116.567 115.700 -0.190 0.000 2.567 156 S HA 0.444 4.914 4.470 -0.001 0.000 0.270 156 S C 0.084 174.698 174.600 0.023 0.000 1.152 156 S CA -0.790 57.360 58.200 -0.083 0.000 0.835 156 S CB 1.531 64.786 63.200 0.092 0.000 1.115 156 S HN 0.723 nan 8.310 nan 0.000 0.459 157 R N 0.771 121.298 120.500 0.046 0.000 2.276 157 R HA 0.246 4.586 4.340 -0.001 0.000 0.196 157 R C 0.229 176.553 176.300 0.040 0.000 0.961 157 R CA 0.256 56.382 56.100 0.042 0.000 1.024 157 R CB 0.102 30.428 30.300 0.044 0.000 0.940 157 R HN 0.474 nan 8.270 nan 0.000 0.480 158 S N 0.582 116.323 115.700 0.068 0.000 2.584 158 S HA 0.092 4.562 4.470 -0.001 0.000 0.273 158 S C -0.219 174.409 174.600 0.046 0.000 1.311 158 S CA -0.601 57.642 58.200 0.071 0.000 1.034 158 S CB 2.251 65.525 63.200 0.123 0.000 0.939 158 S HN -0.003 nan 8.310 nan 0.000 0.513 159 V N 5.470 125.365 119.914 -0.032 0.000 2.493 159 V HA 0.282 4.402 4.120 -0.001 0.000 0.292 159 V C -0.394 175.785 176.094 0.141 0.000 1.016 159 V CA 0.396 62.640 62.300 -0.095 0.000 1.097 159 V CB -0.948 30.589 31.823 -0.476 0.000 0.947 159 V HN 0.639 nan 8.190 nan 0.000 0.479 160 I N 6.092 126.773 120.570 0.184 0.000 2.569 160 I HA 0.713 4.883 4.170 -0.001 0.000 0.290 160 I C -2.724 173.504 176.117 0.185 0.000 1.088 160 I CA -2.194 59.238 61.300 0.219 0.000 1.047 160 I CB 2.317 40.428 38.000 0.185 0.000 1.237 160 I HN 0.377 nan 8.210 nan 0.000 0.421 161 P HA 0.135 nan 4.420 nan 0.000 0.277 161 P C -1.471 176.025 177.300 0.327 0.000 1.271 161 P CA -0.096 63.083 63.100 0.132 0.000 0.795 161 P CB 0.816 32.495 31.700 -0.034 0.000 1.101 162 Y N 0.437 120.854 120.300 0.195 0.000 2.316 162 Y HA 0.187 4.736 4.550 -0.000 0.000 0.331 162 Y C 0.433 176.383 175.900 0.084 0.000 1.083 162 Y CA -0.083 58.196 58.100 0.298 0.000 1.206 162 Y CB 0.483 39.085 38.460 0.237 0.000 1.195 162 Y HN 0.215 nan 8.280 nan 0.000 0.497 163 D N 6.720 126.729 120.400 -0.653 0.000 2.500 163 D HA 0.104 4.743 4.640 -0.001 0.000 0.219 163 D C 1.236 177.148 176.300 -0.646 0.000 1.137 163 D CA -0.034 53.509 54.000 -0.762 0.000 0.946 163 D CB 0.223 40.353 40.800 -1.115 0.000 1.022 163 D HN 0.827 nan 8.370 nan 0.000 0.518 164 R N 2.665 123.144 120.500 -0.034 0.000 2.112 164 R HA -0.192 4.148 4.340 -0.001 0.000 0.242 164 R C 0.615 176.934 176.300 0.032 0.000 1.137 164 R CA 1.687 57.910 56.100 0.205 0.000 0.944 164 R CB 0.097 30.527 30.300 0.216 0.000 0.857 164 R HN 0.354 nan 8.270 nan 0.000 0.435 165 D N 0.006 120.375 120.400 -0.052 0.000 2.178 165 D HA -0.151 4.488 4.640 -0.001 0.000 0.201 165 D C 1.862 178.119 176.300 -0.071 0.000 0.980 165 D CA 1.185 55.159 54.000 -0.043 0.000 0.842 165 D CB -0.028 40.748 40.800 -0.040 0.000 0.948 165 D HN 0.490 nan 8.370 nan 0.000 0.472 166 Q N -1.038 118.644 119.800 -0.196 0.000 2.339 166 Q HA 0.040 4.380 4.340 -0.001 0.000 0.205 166 Q C 0.232 176.258 176.000 0.043 0.000 0.925 166 Q CA 0.202 55.924 55.803 -0.135 0.000 0.898 166 Q CB 0.490 29.087 28.738 -0.235 0.000 1.013 166 Q HN 0.142 nan 8.270 nan 0.000 0.504 170 L N 0.829 122.091 121.223 0.065 0.000 2.290 170 L HA 0.350 4.689 4.340 -0.001 0.000 0.284 170 L C 0.834 177.684 176.870 -0.033 0.000 1.078 170 L CA 0.711 55.573 54.840 0.035 0.000 0.815 170 L CB 0.966 43.061 42.059 0.060 0.000 1.162 170 L HN 0.282 nan 8.230 nan 0.000 0.435 171 Q N 1.719 121.498 119.800 -0.036 0.000 2.431 171 Q HA 0.218 4.558 4.340 -0.001 0.000 0.244 171 Q C -0.518 175.435 176.000 -0.079 0.000 0.880 171 Q CA 0.050 55.820 55.803 -0.055 0.000 0.954 171 Q CB 0.922 29.642 28.738 -0.029 0.000 1.105 171 Q HN 0.632 nan 8.270 nan 0.000 0.558 172 D N 0.262 120.622 120.400 -0.066 0.000 2.481 172 D HA 0.143 4.782 4.640 -0.001 0.000 0.246 172 D C 0.592 176.843 176.300 -0.081 0.000 1.109 172 D CA -0.333 53.626 54.000 -0.068 0.000 0.845 172 D CB 2.220 42.999 40.800 -0.034 0.000 1.160 172 D HN -0.200 nan 8.370 nan 0.000 0.534 173 V N 3.821 123.657 119.914 -0.129 0.000 2.720 173 V HA -0.187 3.932 4.120 -0.001 0.000 0.256 173 V C 1.972 178.056 176.094 -0.016 0.000 1.082 173 V CA 1.611 63.836 62.300 -0.125 0.000 1.101 173 V CB -0.286 31.437 31.823 -0.166 0.000 0.693 173 V HN 0.614 nan 8.190 nan 0.000 0.479 174 Q N -0.863 118.928 119.800 -0.014 0.000 2.403 174 Q HA 0.029 4.369 4.340 -0.001 0.000 0.203 174 Q C 1.737 177.748 176.000 0.018 0.000 0.932 174 Q CA 0.223 56.031 55.803 0.008 0.000 0.945 174 Q CB 0.151 28.890 28.738 0.000 0.000 1.045 174 Q HN 0.602 nan 8.270 nan 0.000 0.511 175 K N 0.248 120.660 120.400 0.020 0.000 2.379 175 K HA 0.105 4.424 4.320 -0.001 0.000 0.194 175 K C 0.321 176.951 176.600 0.050 0.000 1.031 175 K CA 0.113 56.417 56.287 0.028 0.000 1.037 175 K CB 0.741 33.254 32.500 0.022 0.000 0.824 175 K HN -0.031 nan 8.250 nan 0.000 0.516 176 V N 3.009 122.969 119.914 0.076 0.000 2.521 176 V HA -0.022 4.097 4.120 -0.001 0.000 0.286 176 V C 0.330 176.480 176.094 0.094 0.000 1.034 176 V CA 0.059 62.432 62.300 0.121 0.000 1.045 176 V CB 0.789 32.742 31.823 0.216 0.000 0.974 176 V HN 0.228 nan 8.190 nan 0.000 0.480 177 Q N 5.225 125.076 119.800 0.085 0.000 2.398 177 Q HA 0.388 4.728 4.340 -0.001 0.000 0.251 177 Q C -0.949 175.123 176.000 0.119 0.000 0.999 177 Q CA -0.690 55.159 55.803 0.078 0.000 0.874 177 Q CB 0.907 29.675 28.738 0.050 0.000 1.215 177 Q HN 0.778 nan 8.270 nan 0.000 0.470 178 L N 3.548 124.854 121.223 0.139 0.000 2.395 178 L HA 0.200 4.540 4.340 -0.001 0.000 0.268 178 L C 0.273 177.258 176.870 0.190 0.000 1.223 178 L CA -0.242 54.744 54.840 0.242 0.000 1.093 178 L CB 0.261 42.434 42.059 0.190 0.000 1.349 178 L HN 0.501 nan 8.230 nan 0.000 0.427 179 S N 1.537 117.321 115.700 0.139 0.000 4.085 179 S HA -0.014 4.455 4.470 -0.001 0.000 0.189 179 S C 0.562 175.182 174.600 0.032 0.000 1.392 179 S CA -0.286 57.950 58.200 0.061 0.000 0.972 179 S CB -0.624 62.590 63.200 0.023 0.000 1.482 179 S HN 0.673 nan 8.310 nan 0.000 0.446 180 D N 0.353 120.790 120.400 0.061 0.000 2.983 180 D HA -0.244 4.395 4.640 -0.001 0.000 0.225 180 D C 1.011 177.287 176.300 -0.041 0.000 1.174 180 D CA 0.981 54.999 54.000 0.031 0.000 0.831 180 D CB -0.941 39.867 40.800 0.013 0.000 1.104 180 D HN 0.648 nan 8.370 nan 0.000 0.421 181 A N -0.987 121.769 122.820 -0.106 0.000 1.984 181 A HA 0.065 4.384 4.320 -0.001 0.000 0.214 181 A C 0.638 177.945 177.584 -0.462 0.000 1.173 181 A CA 0.504 52.325 52.037 -0.359 0.000 0.673 181 A CB 0.187 18.815 19.000 -0.620 0.000 0.830 181 A HN 0.249 nan 8.150 nan 0.000 0.453 182 Y N -1.062 119.213 120.300 -0.042 0.000 2.310 182 Y HA 0.602 5.152 4.550 -0.001 0.000 0.326 182 Y C -0.329 175.522 175.900 -0.082 0.000 1.151 182 Y CA -0.948 57.117 58.100 -0.059 0.000 1.195 182 Y CB 1.003 39.428 38.460 -0.058 0.000 1.210 182 Y HN 0.053 nan 8.280 nan 0.000 0.483 183 L N 3.010 124.267 121.223 0.056 0.000 2.436 183 L HA 0.517 4.856 4.340 -0.001 0.000 0.268 183 L C -0.809 176.061 176.870 -0.001 0.000 0.974 183 L CA -0.880 53.950 54.840 -0.016 0.000 0.826 183 L CB 2.042 44.061 42.059 -0.067 0.000 1.291 183 L HN 0.622 nan 8.230 nan 0.000 0.406 184 R N 2.539 123.029 120.500 -0.018 0.000 2.295 184 R HA 0.342 4.682 4.340 -0.001 0.000 0.324 184 R C -0.566 175.762 176.300 0.047 0.000 0.968 184 R CA -0.316 55.787 56.100 0.005 0.000 0.837 184 R CB 0.554 30.829 30.300 -0.040 0.000 1.133 184 R HN 0.717 nan 8.270 nan 0.000 0.450 185 H N 5.192 124.260 119.070 -0.004 0.000 2.764 185 H HA 0.164 4.719 4.556 -0.001 0.000 0.341 185 H C -0.491 174.822 175.328 -0.025 0.000 1.072 185 H CA -0.055 56.008 56.048 0.025 0.000 1.444 185 H CB 0.685 30.551 29.762 0.174 0.000 1.458 185 H HN 0.522 nan 8.280 nan 0.000 0.572 186 I N 3.212 123.508 120.570 -0.458 0.000 2.460 186 I HA 0.120 4.289 4.170 -0.001 0.000 0.298 186 I C 1.149 176.806 176.117 -0.766 0.000 0.989 186 I CA -0.663 60.356 61.300 -0.469 0.000 1.173 186 I CB 1.783 39.633 38.000 -0.250 0.000 1.338 186 I HN 0.756 nan 8.210 nan 0.000 0.456 187 G N 6.952 115.436 108.800 -0.527 0.000 3.090 187 G HA2 0.387 4.347 3.960 -0.001 0.000 0.259 187 G HA3 0.387 4.347 3.960 -0.001 0.000 0.259 187 G C -0.281 174.346 174.900 -0.456 0.000 0.797 187 G CA 0.204 45.012 45.100 -0.488 0.000 2.032 187 G HN 0.371 nan 8.290 nan 0.000 0.614 188 I N 0.330 120.527 120.570 -0.622 0.000 2.500 188 I HA 0.360 4.529 4.170 -0.001 0.000 0.286 188 I C -0.968 174.777 176.117 -0.620 0.000 1.063 188 I CA -0.751 60.279 61.300 -0.449 0.000 1.062 188 I CB 1.694 39.539 38.000 -0.259 0.000 1.223 188 I HN 0.187 nan 8.210 nan 0.000 0.435 189 Y N 4.186 124.371 120.300 -0.193 0.000 2.487 189 Y HA 0.838 5.388 4.550 -0.001 0.000 0.337 189 Y C 0.241 175.882 175.900 -0.431 0.000 1.076 189 Y CA -1.072 56.800 58.100 -0.380 0.000 1.115 189 Y CB 2.064 40.104 38.460 -0.700 0.000 1.235 189 Y HN 0.528 nan 8.280 nan 0.000 0.468 190 A N 3.324 125.987 122.820 -0.261 0.000 2.335 190 A HA 0.801 5.120 4.320 -0.001 0.000 0.304 190 A C -1.715 175.850 177.584 -0.032 0.000 1.118 190 A CA -0.599 51.362 52.037 -0.127 0.000 0.757 190 A CB 0.248 19.209 19.000 -0.065 0.000 1.188 190 A HN 0.815 nan 8.150 nan 0.000 0.460 191 Y N 0.233 120.611 120.300 0.130 0.000 2.521 191 Y HA 0.611 5.160 4.550 -0.001 0.000 0.328 191 Y C -0.150 175.836 175.900 0.143 0.000 1.151 191 Y CA -1.612 56.572 58.100 0.139 0.000 1.054 191 Y CB 1.118 39.736 38.460 0.264 0.000 1.338 191 Y HN 0.651 nan 8.280 nan 0.000 0.453 192 R N 1.295 121.971 120.500 0.292 0.000 2.594 192 R HA 0.418 4.757 4.340 -0.001 0.000 0.272 192 R C 0.889 177.274 176.300 0.141 0.000 1.074 192 R CA 0.297 56.511 56.100 0.189 0.000 1.105 192 R CB 1.099 31.482 30.300 0.138 0.000 1.008 192 R HN 0.971 nan 8.270 nan 0.000 0.472 193 A N 3.270 126.140 122.820 0.083 0.000 1.896 193 A HA -0.246 4.074 4.320 -0.001 0.000 0.220 193 A C 2.317 179.893 177.584 -0.014 0.000 1.206 193 A CA 2.287 54.331 52.037 0.011 0.000 0.647 193 A CB -1.527 17.483 19.000 0.016 0.000 0.828 193 A HN 0.972 nan 8.150 nan 0.000 0.455 194 G N -1.515 107.299 108.800 0.024 0.000 2.505 194 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.220 194 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.220 194 G C 1.455 176.364 174.900 0.016 0.000 1.145 194 G CA 1.408 46.517 45.100 0.014 0.000 0.761 194 G HN 0.531 nan 8.290 nan 0.000 0.571 195 F N 1.376 121.277 119.950 -0.080 0.000 2.134 195 F HA 0.038 4.564 4.527 -0.001 0.000 0.299 195 F C 2.528 178.213 175.800 -0.192 0.000 1.097 195 F CA 0.927 58.870 58.000 -0.096 0.000 1.264 195 F CB -0.198 38.813 39.000 0.018 0.000 1.001 195 F HN 0.124 nan 8.300 nan 0.000 0.479 196 I N 0.136 120.513 120.570 -0.321 0.000 2.264 196 I HA -0.331 3.839 4.170 -0.001 0.000 0.248 196 I C 2.331 178.245 176.117 -0.339 0.000 1.111 196 I CA 1.374 62.372 61.300 -0.503 0.000 1.382 196 I CB -0.506 37.181 38.000 -0.522 0.000 1.060 196 I HN 0.099 nan 8.210 nan 0.000 0.418 197 K N 0.264 120.511 120.400 -0.256 0.000 2.057 197 K HA -0.239 4.081 4.320 -0.001 0.000 0.206 197 K C 2.157 178.571 176.600 -0.310 0.000 1.050 197 K CA 1.368 57.527 56.287 -0.214 0.000 0.935 197 K CB -0.185 32.229 32.500 -0.143 0.000 0.715 197 K HN 0.367 nan 8.250 nan 0.000 0.439 198 Q N 0.087 119.624 119.800 -0.438 0.000 2.046 198 Q HA -0.205 4.134 4.340 -0.001 0.000 0.200 198 Q C 2.018 177.361 176.000 -1.095 0.000 0.975 198 Q CA 1.330 56.709 55.803 -0.707 0.000 0.836 198 Q CB -0.208 28.115 28.738 -0.692 0.000 0.896 198 Q HN 0.317 nan 8.270 nan 0.000 0.428 199 Y N -0.058 119.547 120.300 -1.158 0.000 2.102 199 Y HA -0.290 4.260 4.550 -0.001 0.000 0.280 199 Y C 1.935 177.620 175.900 -0.358 0.000 1.178 199 Y CA 1.889 59.509 58.100 -0.799 0.000 1.146 199 Y CB -0.365 37.725 38.460 -0.618 0.000 0.968 199 Y HN 0.052 nan 8.280 nan 0.000 0.504 200 V N 0.138 119.972 119.914 -0.134 0.000 3.461 200 V HA -0.136 3.983 4.120 -0.001 0.000 0.267 200 V C 1.989 177.991 176.094 -0.153 0.000 1.186 200 V CA 1.600 63.864 62.300 -0.061 0.000 1.154 200 V CB -0.180 31.665 31.823 0.037 0.000 0.802 200 V HN 0.559 nan 8.190 nan 0.000 0.474 201 Q N -0.886 118.731 119.800 -0.306 0.000 2.451 201 Q HA -0.003 4.336 4.340 -0.001 0.000 0.206 201 Q C 0.429 176.327 176.000 -0.170 0.000 0.947 201 Q CA 0.023 55.671 55.803 -0.258 0.000 0.937 201 Q CB 0.005 28.541 28.738 -0.337 0.000 1.025 201 Q HN 0.795 nan 8.270 nan 0.000 0.511 202 W N 0.380 121.578 121.300 -0.171 0.000 2.313 202 W HA 0.737 5.397 4.660 -0.001 0.000 0.328 202 W C 0.539 176.969 176.519 -0.150 0.000 1.197 202 W CA -1.466 55.778 57.345 -0.167 0.000 1.235 202 W CB 0.281 29.592 29.460 -0.248 0.000 1.158 202 W HN 0.257 nan 8.180 nan 0.000 0.578 203 A N 4.736 127.647 122.820 0.152 0.000 2.407 203 A HA 0.468 4.787 4.320 -0.001 0.000 0.248 203 A C -2.113 175.481 177.584 0.016 0.000 1.082 203 A CA -1.077 50.994 52.037 0.057 0.000 0.785 203 A CB -0.584 18.444 19.000 0.047 0.000 1.020 203 A HN 0.288 nan 8.150 nan 0.000 0.489 204 P HA 0.173 nan 4.420 nan 0.000 0.266 204 P C -0.167 177.098 177.300 -0.058 0.000 1.195 204 P CA 0.393 63.476 63.100 -0.028 0.000 0.768 204 P CB 0.449 32.145 31.700 -0.007 0.000 0.838 205 T N 1.565 116.060 114.554 -0.098 0.000 2.943 205 T HA 0.135 4.484 4.350 -0.001 0.000 0.284 205 T C 1.171 175.756 174.700 -0.192 0.000 1.015 205 T CA -0.516 61.461 62.100 -0.206 0.000 1.042 205 T CB 1.311 69.978 68.868 -0.334 0.000 1.055 205 T HN 0.464 nan 8.240 nan 0.000 0.500 206 Q N 0.602 120.253 119.800 -0.249 0.000 2.084 206 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 206 Q C 1.952 177.866 176.000 -0.144 0.000 0.978 206 Q CA 1.243 56.948 55.803 -0.162 0.000 0.844 206 Q CB -0.202 28.446 28.738 -0.150 0.000 0.898 206 Q HN 0.563 nan 8.270 nan 0.000 0.426 207 L N 1.973 123.059 121.223 -0.228 0.000 1.971 207 L HA -0.252 4.088 4.340 -0.001 0.000 0.215 207 L C 2.405 179.252 176.870 -0.039 0.000 1.072 207 L CA 2.693 57.462 54.840 -0.120 0.000 0.758 207 L CB -0.896 41.063 42.059 -0.166 0.000 0.889 207 L HN 0.513 nan 8.230 nan 0.000 0.433 208 E N -1.692 118.475 120.200 -0.055 0.000 2.153 208 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 208 E C 1.507 178.107 176.600 -0.001 0.000 0.988 208 E CA 1.494 57.890 56.400 -0.006 0.000 0.811 208 E CB -0.505 29.199 29.700 0.006 0.000 0.746 208 E HN 0.547 nan 8.360 nan 0.000 0.466 209 N N 0.494 119.182 118.700 -0.020 0.000 2.416 209 N HA 0.037 4.777 4.740 -0.001 0.000 0.177 209 N C 1.867 177.377 175.510 -0.000 0.000 1.036 209 N CA 0.549 53.595 53.050 -0.008 0.000 0.901 209 N CB 0.049 38.525 38.487 -0.018 0.000 0.976 209 N HN 0.269 nan 8.380 nan 0.000 0.444 210 L N 0.805 122.027 121.223 -0.000 0.000 2.068 210 L HA 0.013 4.353 4.340 -0.001 0.000 0.204 210 L C 1.890 178.778 176.870 0.029 0.000 1.076 210 L CA 0.969 55.817 54.840 0.013 0.000 0.753 210 L CB -0.136 41.933 42.059 0.016 0.000 0.910 210 L HN 0.075 nan 8.230 nan 0.000 0.439 211 E N -0.020 120.204 120.200 0.040 0.000 2.371 211 E HA -0.051 4.299 4.350 -0.001 0.000 0.194 211 E C -0.270 176.349 176.600 0.032 0.000 1.012 211 E CA 0.009 56.437 56.400 0.046 0.000 0.860 211 E CB 0.362 30.099 29.700 0.062 0.000 0.811 211 E HN 0.173 nan 8.360 nan 0.000 0.502 212 K N 0.172 120.588 120.400 0.026 0.000 3.619 212 K HA -0.190 4.129 4.320 -0.001 0.000 0.275 212 K C -0.878 175.738 176.600 0.026 0.000 0.993 212 K CA 0.369 56.672 56.287 0.027 0.000 0.787 212 K CB -1.583 30.934 32.500 0.028 0.000 1.431 212 K HN 0.050 nan 8.250 nan 0.000 0.451 213 L N 1.178 122.411 121.223 0.018 0.000 2.617 213 L HA 0.113 4.452 4.340 -0.001 0.000 0.259 213 L C 1.479 178.343 176.870 -0.011 0.000 0.995 213 L CA -0.102 54.735 54.840 -0.005 0.000 0.899 213 L CB 1.509 43.547 42.059 -0.036 0.000 1.181 213 L HN 0.359 nan 8.230 nan 0.000 0.437 214 E N 2.626 122.835 120.200 0.015 0.000 2.147 214 E HA -0.319 4.030 4.350 -0.001 0.000 0.199 214 E C 0.854 177.486 176.600 0.053 0.000 1.005 214 E CA 1.708 58.145 56.400 0.061 0.000 0.810 214 E CB -0.026 29.687 29.700 0.021 0.000 0.736 214 E HN 0.744 nan 8.360 nan 0.000 0.460 215 Q N 1.553 121.280 119.800 -0.122 0.000 2.234 215 Q HA -0.149 4.190 4.340 -0.001 0.000 0.206 215 Q C 2.255 178.232 176.000 -0.039 0.000 0.980 215 Q CA 1.290 56.981 55.803 -0.187 0.000 0.869 215 Q CB -0.636 27.762 28.738 -0.567 0.000 0.912 215 Q HN 0.482 nan 8.270 nan 0.000 0.436 216 L N 0.377 121.587 121.223 -0.022 0.000 2.456 216 L HA -0.012 4.328 4.340 -0.001 0.000 0.224 216 L C 2.799 179.743 176.870 0.125 0.000 1.148 216 L CA 0.742 55.635 54.840 0.089 0.000 0.825 216 L CB -0.436 41.678 42.059 0.092 0.000 0.937 216 L HN 0.216 nan 8.230 nan 0.000 0.450 217 R N -0.016 120.551 120.500 0.112 0.000 2.115 217 R HA -0.108 4.232 4.340 -0.001 0.000 0.230 217 R C 2.159 178.451 176.300 -0.013 0.000 1.111 217 R CA 1.007 57.123 56.100 0.027 0.000 0.976 217 R CB 0.051 30.285 30.300 -0.111 0.000 0.870 217 R HN 0.180 nan 8.270 nan 0.000 0.445 218 V N 1.211 121.233 119.914 0.179 0.000 2.307 218 V HA -0.236 3.884 4.120 -0.001 0.000 0.245 218 V C 2.354 178.506 176.094 0.098 0.000 1.045 218 V CA 1.527 63.961 62.300 0.223 0.000 1.024 218 V CB -0.388 31.741 31.823 0.511 0.000 0.651 218 V HN 0.321 nan 8.190 nan 0.000 0.449 219 L N -1.270 120.054 121.223 0.168 0.000 2.046 219 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 219 L C 2.531 179.445 176.870 0.074 0.000 1.077 219 L CA 2.031 56.966 54.840 0.157 0.000 0.747 219 L CB -0.680 41.536 42.059 0.262 0.000 0.896 219 L HN 0.378 nan 8.230 nan 0.000 0.432 220 Y N 0.875 121.151 120.300 -0.041 0.000 2.274 220 Y HA -0.156 4.393 4.550 -0.001 0.000 0.290 220 Y C 2.064 177.837 175.900 -0.211 0.000 1.145 220 Y CA 1.264 59.305 58.100 -0.098 0.000 1.203 220 Y CB -0.167 38.238 38.460 -0.092 0.000 0.984 220 Y HN 0.197 nan 8.280 nan 0.000 0.533 221 N N 0.136 118.607 118.700 -0.383 0.000 2.362 221 N HA 0.061 4.801 4.740 -0.001 0.000 0.211 221 N C 1.139 176.412 175.510 -0.394 0.000 1.170 221 N CA 0.880 53.554 53.050 -0.626 0.000 0.828 221 N CB -0.112 37.530 38.487 -1.408 0.000 1.034 221 N HN 0.547 nan 8.380 nan 0.000 0.475 222 G N 1.170 109.817 108.800 -0.255 0.000 2.166 222 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.260 222 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.260 222 G C 0.159 175.034 174.900 -0.041 0.000 0.986 222 G CA 0.465 45.483 45.100 -0.136 0.000 0.683 222 G HN 0.416 nan 8.290 nan 0.000 0.527 223 E N 0.532 120.731 120.200 -0.003 0.000 2.313 223 E HA 0.620 4.969 4.350 -0.001 0.000 0.272 223 E C 1.049 177.723 176.600 0.123 0.000 1.038 223 E CA -0.792 55.682 56.400 0.123 0.000 0.863 223 E CB 0.394 30.259 29.700 0.275 0.000 1.060 223 E HN 0.633 nan 8.360 nan 0.000 0.402 224 R N 3.136 123.705 120.500 0.116 0.000 2.643 224 R HA 0.654 4.994 4.340 -0.001 0.000 0.272 224 R C -0.229 176.185 176.300 0.191 0.000 0.995 224 R CA -0.764 55.412 56.100 0.126 0.000 1.032 224 R CB 0.972 31.304 30.300 0.052 0.000 1.126 224 R HN 0.380 nan 8.270 nan 0.000 0.505 225 I N 0.966 121.675 120.570 0.233 0.000 2.509 225 I HA 0.263 4.432 4.170 -0.001 0.000 0.293 225 I C -0.383 175.870 176.117 0.227 0.000 1.020 225 I CA -0.966 60.484 61.300 0.251 0.000 1.088 225 I CB 2.025 40.215 38.000 0.317 0.000 1.267 225 I HN 0.559 nan 8.210 nan 0.000 0.430 226 H N 5.810 124.936 119.070 0.094 0.000 2.476 226 H HA 0.516 5.071 4.556 -0.001 0.000 0.328 226 H C -1.627 173.620 175.328 -0.135 0.000 1.073 226 H CA -0.414 55.571 56.048 -0.105 0.000 1.229 226 H CB 2.007 31.642 29.762 -0.211 0.000 1.432 226 H HN 0.270 nan 8.280 nan 0.000 0.477 227 V N 5.851 125.350 119.914 -0.692 0.000 2.376 227 V HA 0.077 4.196 4.120 -0.001 0.000 0.287 227 V C 0.058 175.852 176.094 -0.500 0.000 1.015 227 V CA -0.718 61.346 62.300 -0.394 0.000 0.834 227 V CB 1.571 33.224 31.823 -0.283 0.000 1.001 227 V HN 0.759 nan 8.190 nan 0.000 0.428 228 E N 4.016 124.094 120.200 -0.204 0.000 2.313 228 E HA 0.546 4.896 4.350 -0.001 0.000 0.272 228 E C -0.604 175.941 176.600 -0.092 0.000 1.038 228 E CA -0.441 55.896 56.400 -0.105 0.000 0.863 228 E CB 1.607 31.320 29.700 0.023 0.000 1.060 228 E HN 0.536 nan 8.360 nan 0.000 0.402 229 L N 0.000 121.177 121.223 -0.076 0.000 2.949 229 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 229 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 229 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 229 L HN 0.000 nan 8.230 nan 0.000 0.502