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 2vx2_1_H DATA FIRST_RESID 45 DATA SEQUENCE PRPTSARQLD GIRNIVLSNP KKRNTLSLAM LKSLQSDILH DADSNDLKVI DATA SEQUENCE IISAEGPVFS SGHDLKELTE EQGRDYHAEV FQTCSKVMMH IRNHPVPVIA DATA SEQUENCE MVNGLATAAG CQLVASCDIA VASDKSSFAT PGVNVGLFCS TPGVALARAV DATA SEQUENCE PRKVALEMLF TGEPISAQEA LLHGLLSKVV PEAELQEETM RIARKIASLS DATA SEQUENCE RPVVSLGKAT FYKQLPQDLG TAYYLTSQAM VDNLALRDGQ EGITAFLQKR DATA SEQUENCE KPVW 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 45 P HA 0.000 nan 4.420 nan 0.000 0.216 45 P C 0.000 177.289 177.300 -0.019 0.000 1.155 45 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 45 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 46 R N 1.428 121.915 120.500 -0.022 0.000 2.590 46 R HA 0.521 4.861 4.340 -0.000 0.000 0.274 46 R C -0.842 175.440 176.300 -0.030 0.000 1.061 46 R CA 0.230 56.315 56.100 -0.026 0.000 1.081 46 R CB -1.100 29.182 30.300 -0.029 0.000 0.984 46 R HN 0.538 nan 8.270 nan 0.000 0.448 47 P HA 0.033 nan 4.420 nan 0.000 0.236 47 P C 0.089 177.358 177.300 -0.052 0.000 1.177 47 P CA 1.013 64.089 63.100 -0.040 0.000 0.773 47 P CB 0.457 32.134 31.700 -0.038 0.000 0.878 48 T N -3.046 111.478 114.554 -0.049 0.000 2.924 48 T HA 0.678 5.028 4.350 -0.000 0.000 0.291 48 T C -0.443 174.230 174.700 -0.046 0.000 1.045 48 T CA -0.750 61.318 62.100 -0.053 0.000 1.015 48 T CB 1.861 70.696 68.868 -0.054 0.000 1.103 48 T HN -0.024 nan 8.240 nan 0.000 0.496 49 S N -0.155 115.519 115.700 -0.044 0.000 2.538 49 S HA 0.778 5.248 4.470 -0.000 0.000 0.288 49 S C -0.717 173.862 174.600 -0.036 0.000 1.108 49 S CA -1.090 57.086 58.200 -0.040 0.000 0.971 49 S CB 1.493 64.672 63.200 -0.034 0.000 1.041 49 S HN 1.340 nan 8.310 nan 0.000 0.483 50 A N 2.432 125.228 122.820 -0.040 0.000 2.273 50 A HA 0.775 5.095 4.320 -0.000 0.000 0.315 50 A C 0.225 177.793 177.584 -0.026 0.000 1.256 50 A CA -0.957 51.062 52.037 -0.031 0.000 0.851 50 A CB 0.684 19.663 19.000 -0.034 0.000 1.172 50 A HN 1.316 nan 8.150 nan 0.000 0.508 51 R N 2.326 122.819 120.500 -0.011 0.000 2.562 51 R HA 0.821 5.161 4.340 -0.000 0.000 0.298 51 R C -0.762 175.544 176.300 0.009 0.000 0.961 51 R CA -0.712 55.386 56.100 -0.004 0.000 0.881 51 R CB 1.027 31.325 30.300 -0.003 0.000 1.159 51 R HN 0.985 nan 8.270 nan 0.000 0.450 52 Q N 1.088 120.898 119.800 0.017 0.000 2.285 52 Q HA 0.760 5.100 4.340 -0.000 0.000 0.269 52 Q C -1.834 174.182 176.000 0.027 0.000 1.030 52 Q CA -0.393 55.427 55.803 0.028 0.000 0.788 52 Q CB 2.087 30.853 28.738 0.047 0.000 1.266 52 Q HN 1.119 nan 8.270 nan 0.000 0.438 53 L N 0.212 121.451 121.223 0.026 0.000 2.710 53 L HA 0.723 5.063 4.340 -0.000 0.000 0.260 53 L C 0.355 177.241 176.870 0.027 0.000 0.993 53 L CA 0.143 54.998 54.840 0.026 0.000 0.877 53 L CB 0.866 42.938 42.059 0.021 0.000 1.461 53 L HN 0.942 nan 8.230 nan 0.000 0.413 54 D N -0.480 119.937 120.400 0.028 0.000 2.955 54 D HA 0.268 4.908 4.640 -0.000 0.000 0.226 54 D C 2.372 178.693 176.300 0.034 0.000 1.178 54 D CA 2.492 56.511 54.000 0.031 0.000 0.808 54 D CB -1.616 39.201 40.800 0.028 0.000 1.099 54 D HN 3.130 nan 8.370 nan 0.000 0.421 55 G N -1.806 107.015 108.800 0.035 0.000 2.162 55 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.260 55 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.260 55 G C 0.333 175.253 174.900 0.033 0.000 0.976 55 G CA 0.426 45.548 45.100 0.037 0.000 0.655 55 G HN 1.529 nan 8.290 nan 0.000 0.533 56 I N 0.850 121.438 120.570 0.029 0.000 2.330 56 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 56 I C 0.691 176.823 176.117 0.024 0.000 1.001 56 I CA -0.781 60.533 61.300 0.024 0.000 1.193 56 I CB 1.437 39.449 38.000 0.020 0.000 1.345 56 I HN 0.108 nan 8.210 nan 0.000 0.461 57 R N 5.642 126.155 120.500 0.022 0.000 2.207 57 R HA 0.262 4.602 4.340 -0.000 0.000 0.334 57 R C -0.627 175.679 176.300 0.010 0.000 1.013 57 R CA -0.477 55.636 56.100 0.021 0.000 0.858 57 R CB 0.649 30.967 30.300 0.029 0.000 1.094 57 R HN 0.536 nan 8.270 nan 0.000 0.457 58 N N 5.660 124.366 118.700 0.010 0.000 2.437 58 N HA 0.235 4.975 4.740 -0.000 0.000 0.259 58 N C -0.932 174.578 175.510 0.001 0.000 0.983 58 N CA -0.332 52.723 53.050 0.008 0.000 0.937 58 N CB 0.950 39.443 38.487 0.011 0.000 1.122 58 N HN 0.573 nan 8.380 nan 0.000 0.499 59 I N 3.293 123.862 120.570 -0.001 0.000 2.337 59 I HA 0.224 4.394 4.170 -0.000 0.000 0.285 59 I C -0.136 175.970 176.117 -0.018 0.000 1.041 59 I CA -0.847 60.446 61.300 -0.012 0.000 1.199 59 I CB 1.266 39.256 38.000 -0.016 0.000 1.370 59 I HN -0.026 nan 8.210 nan 0.000 0.470 60 V N 7.285 127.181 119.914 -0.030 0.000 2.383 60 V HA 0.251 4.371 4.120 -0.000 0.000 0.275 60 V C 0.493 176.538 176.094 -0.083 0.000 1.036 60 V CA -0.628 61.645 62.300 -0.045 0.000 0.889 60 V CB 1.443 33.248 31.823 -0.030 0.000 0.985 60 V HN 0.517 nan 8.190 nan 0.000 0.459 61 L N 4.668 125.805 121.223 -0.143 0.000 2.597 61 L HA 0.145 4.485 4.340 -0.000 0.000 0.271 61 L C 0.584 177.374 176.870 -0.132 0.000 1.157 61 L CA 0.509 55.242 54.840 -0.178 0.000 0.928 61 L CB 0.227 42.091 42.059 -0.326 0.000 1.216 61 L HN 0.652 nan 8.230 nan 0.000 0.481 62 S N 2.863 118.506 115.700 -0.094 0.000 2.139 62 S HA 0.189 4.659 4.470 -0.000 0.000 0.183 62 S C 0.044 174.608 174.600 -0.059 0.000 1.473 62 S CA -0.460 57.699 58.200 -0.068 0.000 1.263 62 S CB -0.171 62.999 63.200 -0.052 0.000 1.170 62 S HN 0.614 nan 8.310 nan 0.000 0.430 63 N N 1.973 120.633 118.700 -0.067 0.000 2.664 63 N HA 0.305 5.045 4.740 -0.000 0.000 0.287 63 N C -2.475 173.003 175.510 -0.052 0.000 1.869 63 N CA -1.798 51.221 53.050 -0.052 0.000 0.832 63 N CB 0.849 39.307 38.487 -0.048 0.000 1.293 63 N HN 0.065 nan 8.380 nan 0.000 0.498 64 P HA -0.038 nan 4.420 nan 0.000 0.223 64 P C 1.182 178.463 177.300 -0.032 0.000 1.151 64 P CA 1.129 64.202 63.100 -0.044 0.000 0.787 64 P CB 0.151 31.828 31.700 -0.038 0.000 0.788 65 K N 0.412 120.796 120.400 -0.027 0.000 2.519 65 K HA -0.059 4.261 4.320 -0.000 0.000 0.196 65 K C 1.523 178.111 176.600 -0.019 0.000 1.041 65 K CA 1.305 57.580 56.287 -0.021 0.000 0.954 65 K CB -1.093 31.396 32.500 -0.018 0.000 0.774 65 K HN 0.218 nan 8.250 nan 0.000 0.480 66 K N -0.340 120.046 120.400 -0.024 0.000 3.123 66 K HA 0.271 4.591 4.320 -0.000 0.000 0.209 66 K C -0.549 176.035 176.600 -0.027 0.000 1.132 66 K CA -0.457 55.818 56.287 -0.020 0.000 0.992 66 K CB 0.392 32.883 32.500 -0.015 0.000 0.773 66 K HN 0.308 nan 8.250 nan 0.000 0.458 67 R N 1.244 121.725 120.500 -0.031 0.000 3.610 67 R HA -0.254 4.086 4.340 -0.000 0.000 0.274 67 R C -0.684 175.579 176.300 -0.060 0.000 1.123 67 R CA 0.618 56.695 56.100 -0.038 0.000 0.747 67 R CB -1.669 28.615 30.300 -0.027 0.000 1.149 67 R HN 0.534 nan 8.270 nan 0.000 0.471 68 N N -0.672 117.984 118.700 -0.075 0.000 2.721 68 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 68 N C 0.121 175.570 175.510 -0.101 0.000 1.072 68 N CA 1.960 54.944 53.050 -0.110 0.000 0.710 68 N CB -1.173 37.205 38.487 -0.183 0.000 0.993 68 N HN 0.699 nan 8.380 nan 0.000 0.547 69 T N -1.993 112.524 114.554 -0.061 0.000 2.903 69 T HA 0.269 4.619 4.350 -0.000 0.000 0.314 69 T C 1.150 175.822 174.700 -0.046 0.000 1.078 69 T CA -0.433 61.640 62.100 -0.046 0.000 1.114 69 T CB 0.990 69.851 68.868 -0.011 0.000 0.987 69 T HN 0.254 nan 8.240 nan 0.000 0.548 70 L N 3.337 124.531 121.223 -0.049 0.000 2.423 70 L HA 0.215 4.555 4.340 -0.000 0.000 0.249 70 L C 1.253 178.172 176.870 0.081 0.000 1.276 70 L CA -0.701 54.125 54.840 -0.023 0.000 1.199 70 L CB -0.752 41.239 42.059 -0.113 0.000 1.407 70 L HN 0.895 nan 8.230 nan 0.000 0.410 71 S N -0.218 115.504 115.700 0.037 0.000 2.608 71 S HA 0.096 4.566 4.470 -0.000 0.000 0.261 71 S C 1.057 175.660 174.600 0.005 0.000 1.314 71 S CA -0.731 57.489 58.200 0.032 0.000 0.992 71 S CB 1.447 64.665 63.200 0.029 0.000 0.935 71 S HN 0.392 nan 8.310 nan 0.000 0.564 72 L N 1.614 122.820 121.223 -0.028 0.000 2.042 72 L HA -0.011 4.328 4.340 -0.000 0.000 0.210 72 L C 2.610 179.472 176.870 -0.013 0.000 1.076 72 L CA 2.445 57.248 54.840 -0.060 0.000 0.749 72 L CB -1.664 40.336 42.059 -0.098 0.000 0.893 72 L HN 0.943 nan 8.230 nan 0.000 0.432 73 A N -0.860 121.968 122.820 0.013 0.000 1.883 73 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 73 A C 2.350 179.929 177.584 -0.008 0.000 1.186 73 A CA 2.327 54.369 52.037 0.008 0.000 0.624 73 A CB -0.734 18.274 19.000 0.014 0.000 0.822 73 A HN 0.566 nan 8.150 nan 0.000 0.444 74 M N -0.156 119.437 119.600 -0.011 0.000 2.086 74 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 74 M C 1.848 178.133 176.300 -0.026 0.000 1.067 74 M CA 1.699 56.984 55.300 -0.025 0.000 1.116 74 M CB -0.620 31.961 32.600 -0.032 0.000 1.348 74 M HN 0.346 nan 8.290 nan 0.000 0.407 75 L N -0.483 120.731 121.223 -0.015 0.000 2.017 75 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 75 L C 2.401 179.259 176.870 -0.020 0.000 1.073 75 L CA 1.556 56.390 54.840 -0.010 0.000 0.745 75 L CB -0.780 41.282 42.059 0.006 0.000 0.894 75 L HN 0.267 nan 8.230 nan 0.000 0.432 76 K N -0.686 119.701 120.400 -0.021 0.000 2.057 76 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 76 K C 2.447 179.030 176.600 -0.027 0.000 1.049 76 K CA 1.601 57.873 56.287 -0.025 0.000 0.931 76 K CB -0.255 32.235 32.500 -0.016 0.000 0.714 76 K HN 0.097 nan 8.250 nan 0.000 0.440 77 S N 0.829 116.514 115.700 -0.025 0.000 2.368 77 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 77 S C 1.861 176.442 174.600 -0.032 0.000 1.029 77 S CA 0.865 59.048 58.200 -0.028 0.000 0.988 77 S CB -0.173 63.009 63.200 -0.030 0.000 0.838 77 S HN 0.237 nan 8.310 nan 0.000 0.462 78 L N 1.933 123.136 121.223 -0.034 0.000 2.056 78 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 78 L C 2.438 179.289 176.870 -0.032 0.000 1.078 78 L CA 2.083 56.903 54.840 -0.033 0.000 0.749 78 L CB -0.979 41.060 42.059 -0.034 0.000 0.901 78 L HN 0.403 nan 8.230 nan 0.000 0.433 79 Q N -1.332 118.441 119.800 -0.044 0.000 2.124 79 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 79 Q C 2.352 178.308 176.000 -0.074 0.000 0.977 79 Q CA 1.778 57.531 55.803 -0.084 0.000 0.850 79 Q CB -0.098 28.568 28.738 -0.120 0.000 0.901 79 Q HN 0.631 nan 8.270 nan 0.000 0.429 80 S N 0.334 116.008 115.700 -0.042 0.000 2.356 80 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 80 S C 1.341 175.958 174.600 0.027 0.000 1.032 80 S CA 1.584 59.778 58.200 -0.010 0.000 1.005 80 S CB -0.234 62.959 63.200 -0.012 0.000 0.867 80 S HN 0.439 nan 8.310 nan 0.000 0.449 81 D N 1.047 121.452 120.400 0.008 0.000 2.144 81 D HA -0.012 4.628 4.640 -0.000 0.000 0.200 81 D C 1.860 178.194 176.300 0.057 0.000 0.978 81 D CA 0.955 54.967 54.000 0.021 0.000 0.833 81 D CB -0.324 40.469 40.800 -0.012 0.000 0.961 81 D HN 0.470 nan 8.370 nan 0.000 0.470 82 I N 0.398 120.988 120.570 0.034 0.000 2.252 82 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 82 I C 2.283 178.512 176.117 0.187 0.000 1.102 82 I CA 0.722 62.049 61.300 0.045 0.000 1.385 82 I CB -0.058 37.949 38.000 0.012 0.000 1.064 82 I HN -0.054 nan 8.210 nan 0.000 0.414 83 L N -0.577 120.721 121.223 0.125 0.000 2.240 83 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 83 L C 1.131 178.066 176.870 0.108 0.000 1.106 83 L CA 0.040 54.949 54.840 0.114 0.000 0.793 83 L CB -0.742 41.316 42.059 0.000 0.000 0.927 83 L HN 0.259 nan 8.230 nan 0.000 0.446 84 H N 1.808 120.905 119.070 0.046 0.000 3.094 84 H HA 0.059 4.615 4.556 -0.000 0.000 0.320 84 H C 0.843 176.198 175.328 0.046 0.000 1.000 84 H CA 0.487 56.555 56.048 0.033 0.000 1.413 84 H CB 0.127 29.902 29.762 0.022 0.000 1.405 84 H HN 0.357 nan 8.280 nan 0.000 0.586 85 D N 2.445 122.446 120.400 -0.666 0.000 2.730 85 D HA -0.220 4.420 4.640 -0.000 0.000 0.227 85 D C 1.313 177.534 176.300 -0.132 0.000 1.196 85 D CA 1.111 54.869 54.000 -0.403 0.000 0.620 85 D CB -1.827 38.690 40.800 -0.471 0.000 1.012 85 D HN 0.973 nan 8.370 nan 0.000 0.411 86 A N -0.609 122.167 122.820 -0.073 0.000 2.067 86 A HA 0.056 4.375 4.320 -0.000 0.000 0.219 86 A C 1.821 179.361 177.584 -0.074 0.000 1.158 86 A CA 1.668 53.687 52.037 -0.030 0.000 0.661 86 A CB 0.244 19.169 19.000 -0.125 0.000 0.801 86 A HN 0.644 nan 8.150 nan 0.000 0.452 87 D N -0.230 120.123 120.400 -0.077 0.000 2.342 87 D HA 0.100 4.740 4.640 -0.000 0.000 0.221 87 D C 0.282 176.560 176.300 -0.037 0.000 1.101 87 D CA 0.188 54.151 54.000 -0.061 0.000 0.837 87 D CB 0.181 40.945 40.800 -0.059 0.000 0.938 87 D HN 0.271 nan 8.370 nan 0.000 0.508 88 S N 0.840 116.522 115.700 -0.030 0.000 2.549 88 S HA 0.038 4.508 4.470 -0.000 0.000 0.279 88 S C 1.337 175.938 174.600 0.003 0.000 1.321 88 S CA -0.499 57.692 58.200 -0.015 0.000 1.054 88 S CB 0.725 63.917 63.200 -0.013 0.000 0.899 88 S HN 0.001 nan 8.310 nan 0.000 0.497 89 N N 3.320 122.023 118.700 0.006 0.000 2.396 89 N HA -0.080 4.660 4.740 -0.000 0.000 0.180 89 N C 1.188 176.712 175.510 0.023 0.000 1.028 89 N CA 0.635 53.693 53.050 0.013 0.000 0.893 89 N CB -0.378 38.118 38.487 0.016 0.000 0.967 89 N HN 0.714 nan 8.380 nan 0.000 0.440 90 D N 0.796 121.211 120.400 0.026 0.000 2.117 90 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 90 D C 0.525 176.847 176.300 0.038 0.000 0.987 90 D CA 0.298 54.318 54.000 0.034 0.000 0.829 90 D CB -0.003 40.817 40.800 0.035 0.000 0.961 90 D HN 0.144 nan 8.370 nan 0.000 0.460 91 L N 0.886 122.134 121.223 0.042 0.000 2.418 91 L HA 0.038 4.378 4.340 -0.000 0.000 0.274 91 L C 0.850 177.748 176.870 0.048 0.000 1.135 91 L CA 0.089 54.961 54.840 0.054 0.000 0.870 91 L CB 0.497 42.603 42.059 0.078 0.000 1.154 91 L HN -0.065 nan 8.230 nan 0.000 0.462 92 K N 4.217 124.641 120.400 0.040 0.000 2.424 92 K HA 0.262 4.582 4.320 -0.000 0.000 0.198 92 K C -0.280 176.335 176.600 0.026 0.000 1.190 92 K CA 0.295 56.598 56.287 0.026 0.000 0.935 92 K CB 1.231 33.742 32.500 0.019 0.000 1.087 92 K HN 0.442 nan 8.250 nan 0.000 0.524 93 V N 1.205 121.134 119.914 0.025 0.000 3.147 93 V HA 0.464 4.584 4.120 -0.000 0.000 0.299 93 V C -1.886 174.205 176.094 -0.005 0.000 1.302 93 V CA -0.958 61.347 62.300 0.010 0.000 1.015 93 V CB 2.482 34.307 31.823 0.004 0.000 1.086 93 V HN 0.052 nan 8.190 nan 0.000 0.437 94 I N 5.464 126.013 120.570 -0.035 0.000 2.465 94 I HA 0.536 4.706 4.170 -0.000 0.000 0.291 94 I C -0.764 175.337 176.117 -0.026 0.000 1.014 94 I CA -0.571 60.699 61.300 -0.050 0.000 1.093 94 I CB 2.002 39.921 38.000 -0.135 0.000 1.267 94 I HN 0.404 nan 8.210 nan 0.000 0.431 95 I N 6.988 127.555 120.570 -0.005 0.000 2.354 95 I HA 0.386 4.556 4.170 -0.000 0.000 0.286 95 I C -0.314 175.824 176.117 0.034 0.000 1.007 95 I CA -0.443 60.867 61.300 0.018 0.000 1.167 95 I CB 1.368 39.382 38.000 0.024 0.000 1.320 95 I HN 0.373 nan 8.210 nan 0.000 0.458 96 I N 6.469 127.077 120.570 0.063 0.000 2.312 96 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 96 I C 0.555 176.792 176.117 0.200 0.000 1.031 96 I CA 0.225 61.586 61.300 0.101 0.000 1.293 96 I CB 0.888 38.960 38.000 0.119 0.000 1.403 96 I HN 0.635 nan 8.210 nan 0.000 0.484 97 S N 5.239 121.023 115.700 0.141 0.000 2.806 97 S HA 0.945 5.415 4.470 -0.000 0.000 0.315 97 S C -0.532 174.084 174.600 0.027 0.000 1.127 97 S CA -0.833 57.487 58.200 0.199 0.000 0.918 97 S CB 2.247 65.516 63.200 0.115 0.000 1.240 97 S HN 0.625 nan 8.310 nan 0.000 0.552 98 A N -0.190 122.648 122.820 0.029 0.000 2.454 98 A HA 0.757 5.077 4.320 -0.000 0.000 0.302 98 A C -0.926 176.632 177.584 -0.044 0.000 1.079 98 A CA -0.687 51.268 52.037 -0.137 0.000 0.731 98 A CB 1.364 20.182 19.000 -0.304 0.000 1.299 98 A HN 0.853 nan 8.150 nan 0.000 0.413 99 E N 0.487 120.643 120.200 -0.073 0.000 2.197 99 E HA 0.511 4.861 4.350 -0.000 0.000 0.281 99 E C 0.353 176.929 176.600 -0.040 0.000 0.995 99 E CA 0.671 57.046 56.400 -0.042 0.000 0.808 99 E CB 1.092 30.765 29.700 -0.045 0.000 1.093 99 E HN 1.749 nan 8.360 nan 0.000 0.394 100 G N 4.459 113.247 108.800 -0.019 0.000 2.592 100 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.684 100 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.684 100 G C -2.170 172.728 174.900 -0.004 0.000 1.291 100 G CA -0.353 44.737 45.100 -0.016 0.000 0.891 100 G HN 0.543 nan 8.290 nan 0.000 0.544 101 P HA 0.295 nan 4.420 nan 0.000 0.255 101 P C 0.214 177.510 177.300 -0.006 0.000 1.248 101 P CA 0.394 63.491 63.100 -0.005 0.000 0.807 101 P CB 0.500 32.194 31.700 -0.011 0.000 1.150 102 V N 1.522 121.433 119.914 -0.006 0.000 2.334 102 V HA 0.155 4.275 4.120 -0.000 0.000 0.281 102 V C 1.148 177.253 176.094 0.019 0.000 1.016 102 V CA -0.602 61.697 62.300 -0.001 0.000 0.832 102 V CB 0.918 32.730 31.823 -0.019 0.000 0.999 102 V HN -0.088 nan 8.190 nan 0.000 0.439 103 F N 3.912 123.814 119.950 -0.081 0.000 2.069 103 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 103 F C 1.241 177.011 175.800 -0.051 0.000 1.113 103 F CA 2.043 60.005 58.000 -0.063 0.000 1.214 103 F CB 0.404 39.360 39.000 -0.074 0.000 0.978 103 F HN 0.545 nan 8.300 nan 0.000 0.474 104 S N -1.671 114.049 115.700 0.034 0.000 2.560 104 S HA 0.287 4.757 4.470 -0.000 0.000 0.283 104 S C 0.174 174.776 174.600 0.004 0.000 1.141 104 S CA -0.209 57.956 58.200 -0.060 0.000 0.902 104 S CB 0.853 63.982 63.200 -0.118 0.000 1.104 104 S HN 0.335 nan 8.310 nan 0.000 0.454 105 S N 2.553 118.236 115.700 -0.028 0.000 2.593 105 S HA 0.549 5.019 4.470 -0.000 0.000 0.217 105 S C 1.310 175.893 174.600 -0.028 0.000 0.966 105 S CA 0.683 58.872 58.200 -0.019 0.000 0.914 105 S CB -0.587 62.603 63.200 -0.017 0.000 0.776 105 S HN 2.159 nan 8.310 nan 0.000 0.523 106 G N 1.374 110.136 108.800 -0.064 0.000 2.508 106 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.220 106 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.220 106 G C -0.639 174.175 174.900 -0.143 0.000 1.287 106 G CA -0.435 44.576 45.100 -0.148 0.000 0.916 106 G HN 0.514 nan 8.290 nan 0.000 0.574 107 H N 0.857 119.939 119.070 0.020 0.000 2.671 107 H HA 0.359 4.915 4.556 -0.000 0.000 0.372 107 H C -0.005 175.314 175.328 -0.016 0.000 1.227 107 H CA 0.456 56.494 56.048 -0.016 0.000 1.426 107 H CB 0.846 30.586 29.762 -0.035 0.000 1.480 107 H HN 0.491 nan 8.280 nan 0.000 0.611 108 D N 2.004 122.478 120.400 0.123 0.000 2.374 108 D HA 0.021 4.661 4.640 -0.000 0.000 0.240 108 D C 1.222 177.555 176.300 0.056 0.000 1.229 108 D CA -0.097 53.943 54.000 0.065 0.000 0.895 108 D CB 0.095 40.926 40.800 0.052 0.000 1.046 108 D HN 0.394 nan 8.370 nan 0.000 0.498 109 L N 2.766 124.021 121.223 0.054 0.000 2.191 109 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 109 L C 2.463 179.354 176.870 0.035 0.000 1.103 109 L CA 0.536 55.401 54.840 0.042 0.000 0.769 109 L CB -0.409 41.676 42.059 0.043 0.000 0.908 109 L HN 0.221 nan 8.230 nan 0.000 0.438 110 K N 0.032 120.457 120.400 0.040 0.000 2.127 110 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 110 K C 1.757 178.400 176.600 0.071 0.000 1.047 110 K CA 1.579 57.893 56.287 0.045 0.000 0.927 110 K CB -0.566 31.956 32.500 0.036 0.000 0.716 110 K HN 0.576 nan 8.250 nan 0.000 0.450 111 E N -0.328 119.929 120.200 0.096 0.000 2.482 111 E HA 0.064 4.414 4.350 -0.000 0.000 0.196 111 E C 0.995 177.725 176.600 0.216 0.000 1.047 111 E CA 0.448 56.972 56.400 0.206 0.000 0.869 111 E CB 0.050 29.893 29.700 0.239 0.000 0.836 111 E HN 0.350 nan 8.360 nan 0.000 0.520 112 L N 1.263 122.513 121.223 0.045 0.000 3.017 112 L HA 0.162 4.502 4.340 -0.000 0.000 0.255 112 L C 0.627 177.401 176.870 -0.159 0.000 1.247 112 L CA -0.272 54.446 54.840 -0.204 0.000 1.038 112 L CB -0.014 41.922 42.059 -0.205 0.000 1.380 112 L HN 0.038 nan 8.230 nan 0.000 0.548 113 T N -4.695 109.928 114.554 0.116 0.000 2.847 113 T HA 0.372 4.722 4.350 -0.000 0.000 0.279 113 T C 1.435 176.301 174.700 0.276 0.000 0.984 113 T CA 0.167 62.349 62.100 0.136 0.000 0.988 113 T CB 1.693 70.617 68.868 0.093 0.000 1.040 113 T HN 0.226 nan 8.240 nan 0.000 0.528 114 E N 0.268 120.578 120.200 0.184 0.000 2.070 114 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 114 E C 1.868 178.530 176.600 0.103 0.000 1.004 114 E CA 1.991 58.489 56.400 0.162 0.000 0.805 114 E CB -1.255 28.502 29.700 0.095 0.000 0.744 114 E HN 0.905 nan 8.360 nan 0.000 0.451 115 E N -0.455 119.789 120.200 0.073 0.000 2.209 115 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 115 E C 2.351 178.952 176.600 0.001 0.000 0.993 115 E CA 1.037 57.453 56.400 0.027 0.000 0.819 115 E CB 0.050 29.759 29.700 0.016 0.000 0.745 115 E HN 0.490 nan 8.360 nan 0.000 0.477 116 Q N -0.579 119.248 119.800 0.046 0.000 2.172 116 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 116 Q C 0.991 176.930 176.000 -0.102 0.000 0.964 116 Q CA 0.975 56.776 55.803 -0.004 0.000 0.855 116 Q CB 0.203 29.055 28.738 0.190 0.000 0.918 116 Q HN 0.286 nan 8.270 nan 0.000 0.444 117 G N 1.209 109.890 108.800 -0.199 0.000 2.721 117 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.686 117 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.686 117 G C 0.329 174.833 174.900 -0.660 0.000 1.236 117 G CA -0.026 44.898 45.100 -0.293 0.000 0.786 117 G HN 0.352 nan 8.290 nan 0.000 0.616 118 R N 0.209 120.466 120.500 -0.406 0.000 2.189 118 R HA -0.000 4.340 4.340 -0.000 0.000 0.218 118 R C 1.290 177.529 176.300 -0.101 0.000 1.074 118 R CA 1.675 57.614 56.100 -0.269 0.000 0.991 118 R CB -0.083 30.216 30.300 -0.002 0.000 0.883 118 R HN 0.478 nan 8.270 nan 0.000 0.457 119 D N 0.702 121.057 120.400 -0.075 0.000 2.117 119 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 119 D C 1.583 177.901 176.300 0.031 0.000 0.982 119 D CA 1.189 55.188 54.000 -0.002 0.000 0.828 119 D CB -0.313 40.492 40.800 0.009 0.000 0.967 119 D HN 0.251 nan 8.370 nan 0.000 0.464 120 Y N 1.331 121.558 120.300 -0.122 0.000 2.242 120 Y HA -0.169 4.381 4.550 -0.000 0.000 0.291 120 Y C 2.274 178.162 175.900 -0.020 0.000 1.137 120 Y CA 1.600 59.653 58.100 -0.078 0.000 1.181 120 Y CB -0.412 38.000 38.460 -0.079 0.000 0.989 120 Y HN 0.179 nan 8.280 nan 0.000 0.527 121 H N -1.300 117.760 119.070 -0.017 0.000 2.352 121 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 121 H C 2.317 177.586 175.328 -0.098 0.000 1.097 121 H CA 0.668 56.654 56.048 -0.103 0.000 1.311 121 H CB -0.156 29.684 29.762 0.131 0.000 1.377 121 H HN 0.432 nan 8.280 nan 0.000 0.504 122 A N 1.094 124.004 122.820 0.150 0.000 1.902 122 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 122 A C 2.206 179.791 177.584 0.002 0.000 1.181 122 A CA 1.767 53.886 52.037 0.137 0.000 0.623 122 A CB -0.445 18.612 19.000 0.096 0.000 0.818 122 A HN 0.527 nan 8.150 nan 0.000 0.443 123 E N -0.203 119.928 120.200 -0.114 0.000 2.077 123 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 123 E C 1.923 178.362 176.600 -0.269 0.000 0.989 123 E CA 1.454 57.752 56.400 -0.171 0.000 0.800 123 E CB -0.137 29.444 29.700 -0.198 0.000 0.746 123 E HN 0.335 nan 8.360 nan 0.000 0.452 124 V N 0.585 120.201 119.914 -0.497 0.000 2.287 124 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 124 V C 2.065 177.852 176.094 -0.511 0.000 1.053 124 V CA 1.917 63.847 62.300 -0.616 0.000 1.027 124 V CB -0.605 30.643 31.823 -0.959 0.000 0.646 124 V HN 0.275 nan 8.190 nan 0.000 0.447 125 F N 0.069 119.902 119.950 -0.195 0.000 2.163 125 F HA -0.096 4.431 4.527 -0.000 0.000 0.297 125 F C 2.584 178.370 175.800 -0.024 0.000 1.094 125 F CA 1.205 59.145 58.000 -0.100 0.000 1.290 125 F CB -0.912 38.045 39.000 -0.072 0.000 1.017 125 F HN 0.113 nan 8.300 nan 0.000 0.483 126 Q N -0.351 119.524 119.800 0.125 0.000 2.124 126 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 126 Q C 2.128 178.164 176.000 0.060 0.000 0.977 126 Q CA 2.045 57.897 55.803 0.081 0.000 0.850 126 Q CB -0.428 28.341 28.738 0.051 0.000 0.901 126 Q HN 0.344 nan 8.270 nan 0.000 0.429 127 T N -0.094 114.470 114.554 0.018 0.000 2.737 127 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 127 T C 1.915 176.653 174.700 0.063 0.000 1.038 127 T CA 1.077 63.190 62.100 0.021 0.000 1.144 127 T CB -0.572 68.277 68.868 -0.032 0.000 0.866 127 T HN 0.422 nan 8.240 nan 0.000 0.434 128 C N 1.488 120.839 119.300 0.085 0.000 2.413 128 C HA -0.119 4.341 4.460 -0.000 0.000 0.276 128 C C 3.119 178.190 174.990 0.134 0.000 1.248 128 C CA 1.460 60.565 59.018 0.145 0.000 1.742 128 C CB -1.360 26.549 27.740 0.282 0.000 2.017 128 C HN 0.539 nan 8.230 nan 0.000 0.481 129 S N 0.363 116.143 115.700 0.134 0.000 2.356 129 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 129 S C 2.305 176.962 174.600 0.095 0.000 1.032 129 S CA 2.056 60.319 58.200 0.106 0.000 1.005 129 S CB -0.581 62.676 63.200 0.095 0.000 0.867 129 S HN 0.859 nan 8.310 nan 0.000 0.449 130 K N 1.193 121.660 120.400 0.112 0.000 2.063 130 K HA -0.012 4.308 4.320 -0.000 0.000 0.208 130 K C 2.200 178.978 176.600 0.297 0.000 1.048 130 K CA 1.660 58.049 56.287 0.170 0.000 0.928 130 K CB -1.504 31.112 32.500 0.193 0.000 0.713 130 K HN 0.300 nan 8.250 nan 0.000 0.442 131 V N 1.105 121.136 119.914 0.196 0.000 2.343 131 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 131 V C 2.684 178.863 176.094 0.141 0.000 1.051 131 V CA 1.884 64.277 62.300 0.156 0.000 1.036 131 V CB -0.489 31.380 31.823 0.075 0.000 0.654 131 V HN 0.533 nan 8.190 nan 0.000 0.451 132 M N -1.260 118.402 119.600 0.103 0.000 2.229 132 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 132 M C 2.123 178.444 176.300 0.035 0.000 1.063 132 M CA 1.558 56.898 55.300 0.066 0.000 1.114 132 M CB -1.035 31.599 32.600 0.056 0.000 1.387 132 M HN 0.282 nan 8.290 nan 0.000 0.420 133 M N -1.360 118.257 119.600 0.028 0.000 2.200 133 M HA -0.133 4.347 4.480 -0.000 0.000 0.265 133 M C 2.084 178.350 176.300 -0.057 0.000 1.066 133 M CA 1.565 56.838 55.300 -0.046 0.000 1.127 133 M CB -1.484 31.068 32.600 -0.080 0.000 1.379 133 M HN 0.321 nan 8.290 nan 0.000 0.420 134 H N 0.268 119.347 119.070 0.015 0.000 2.353 134 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 134 H C 2.129 177.508 175.328 0.085 0.000 1.090 134 H CA 1.766 57.843 56.048 0.048 0.000 1.327 134 H CB -0.056 29.745 29.762 0.064 0.000 1.383 134 H HN 0.241 nan 8.280 nan 0.000 0.508 135 I N 0.027 120.697 120.570 0.166 0.000 2.163 135 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 135 I C 2.595 178.737 176.117 0.041 0.000 1.085 135 I CA 1.431 62.784 61.300 0.089 0.000 1.347 135 I CB -0.211 37.814 38.000 0.042 0.000 1.044 135 I HN 0.169 nan 8.210 nan 0.000 0.408 136 R N 0.911 121.376 120.500 -0.059 0.000 2.092 136 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 136 R C 1.600 177.776 176.300 -0.206 0.000 1.119 136 R CA 1.312 57.260 56.100 -0.254 0.000 0.970 136 R CB -0.009 30.071 30.300 -0.366 0.000 0.864 136 R HN 0.370 nan 8.270 nan 0.000 0.440 137 N N -0.084 118.567 118.700 -0.082 0.000 2.322 137 N HA -0.083 4.657 4.740 -0.000 0.000 0.194 137 N C -0.465 175.061 175.510 0.027 0.000 1.126 137 N CA 0.116 53.141 53.050 -0.042 0.000 0.845 137 N CB 0.096 38.530 38.487 -0.088 0.000 0.976 137 N HN 0.280 nan 8.380 nan 0.000 0.475 138 H N 2.029 121.102 119.070 0.006 0.000 2.848 138 H HA 0.048 4.604 4.556 -0.000 0.000 0.341 138 H C -1.332 174.016 175.328 0.035 0.000 1.060 138 H CA -0.914 55.155 56.048 0.035 0.000 1.444 138 H CB 1.682 31.470 29.762 0.044 0.000 1.446 138 H HN -0.075 nan 8.280 nan 0.000 0.583 139 P HA -0.178 nan 4.420 nan 0.000 0.216 139 P C 0.189 177.550 177.300 0.103 0.000 1.154 139 P CA 1.465 64.540 63.100 -0.042 0.000 0.865 139 P CB 0.130 31.744 31.700 -0.143 0.000 0.789 140 V N -6.825 113.270 119.914 0.302 0.000 2.881 140 V HA 0.638 4.758 4.120 -0.000 0.000 0.316 140 V C -2.844 173.347 176.094 0.161 0.000 1.070 140 V CA -3.207 59.216 62.300 0.205 0.000 0.976 140 V CB 1.252 33.176 31.823 0.169 0.000 1.038 140 V HN -0.270 nan 8.190 nan 0.000 0.446 141 P HA 0.330 nan 4.420 nan 0.000 0.271 141 P C -0.858 176.439 177.300 -0.006 0.000 1.218 141 P CA -0.028 63.093 63.100 0.035 0.000 0.780 141 P CB 0.808 32.511 31.700 0.004 0.000 0.901 142 V N 4.293 124.201 119.914 -0.009 0.000 2.448 142 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 142 V C 0.212 176.302 176.094 -0.007 0.000 1.025 142 V CA -0.459 61.821 62.300 -0.034 0.000 0.859 142 V CB 1.395 33.185 31.823 -0.056 0.000 0.988 142 V HN 0.360 nan 8.190 nan 0.000 0.431 143 I N 3.608 124.176 120.570 -0.004 0.000 2.378 143 I HA 0.680 4.850 4.170 -0.000 0.000 0.291 143 I C 0.490 176.621 176.117 0.024 0.000 0.992 143 I CA -0.626 60.676 61.300 0.004 0.000 1.154 143 I CB 1.861 39.862 38.000 0.001 0.000 1.315 143 I HN 0.681 nan 8.210 nan 0.000 0.448 144 A N 7.798 130.626 122.820 0.013 0.000 2.309 144 A HA 0.581 4.901 4.320 -0.000 0.000 0.290 144 A C -0.310 177.267 177.584 -0.012 0.000 1.206 144 A CA -0.343 51.701 52.037 0.013 0.000 0.850 144 A CB 0.520 19.484 19.000 -0.059 0.000 1.118 144 A HN 0.819 nan 8.150 nan 0.000 0.523 145 M N 4.765 124.394 119.600 0.049 0.000 2.043 145 M HA 0.443 4.923 4.480 -0.000 0.000 0.322 145 M C -1.689 174.639 176.300 0.046 0.000 0.962 145 M CA -0.394 54.932 55.300 0.043 0.000 0.927 145 M CB 0.755 33.401 32.600 0.076 0.000 1.466 145 M HN 0.380 nan 8.290 nan 0.000 0.412 146 V N 4.729 124.593 119.914 -0.084 0.000 2.398 146 V HA 0.427 4.547 4.120 -0.000 0.000 0.286 146 V C -0.186 175.903 176.094 -0.007 0.000 1.026 146 V CA -0.692 61.518 62.300 -0.151 0.000 0.868 146 V CB 1.577 33.205 31.823 -0.325 0.000 0.982 146 V HN 0.796 nan 8.190 nan 0.000 0.443 147 N N 3.287 122.020 118.700 0.055 0.000 2.791 147 N HA 0.597 5.337 4.740 -0.000 0.000 0.265 147 N C 0.003 175.519 175.510 0.010 0.000 1.580 147 N CA 0.845 53.911 53.050 0.027 0.000 0.809 147 N CB 1.149 39.662 38.487 0.044 0.000 1.178 147 N HN 1.029 nan 8.380 nan 0.000 0.499 148 G N 0.410 109.175 108.800 -0.058 0.000 2.292 148 G HA2 0.014 3.974 3.960 -0.000 0.000 0.194 148 G HA3 0.014 3.974 3.960 -0.000 0.000 0.194 148 G C -1.858 172.932 174.900 -0.183 0.000 1.329 148 G CA -0.771 44.281 45.100 -0.081 0.000 1.100 148 G HN 0.314 nan 8.290 nan 0.000 0.470 149 L N 1.619 122.768 121.223 -0.123 0.000 2.276 149 L HA 0.835 5.175 4.340 -0.000 0.000 0.286 149 L C 0.481 177.286 176.870 -0.109 0.000 1.061 149 L CA 0.126 54.862 54.840 -0.175 0.000 0.807 149 L CB 0.901 42.901 42.059 -0.098 0.000 1.177 149 L HN 1.585 nan 8.230 nan 0.000 0.429 150 A N 3.540 126.220 122.820 -0.233 0.000 2.310 150 A HA 0.716 5.036 4.320 -0.000 0.000 0.304 150 A C -0.257 177.327 177.584 0.001 0.000 1.231 150 A CA -0.037 51.987 52.037 -0.022 0.000 0.799 150 A CB 0.587 19.565 19.000 -0.037 0.000 1.162 150 A HN 0.763 nan 8.150 nan 0.000 0.486 151 T N -0.488 114.084 114.554 0.030 0.000 2.907 151 T HA 0.822 5.172 4.350 -0.000 0.000 0.292 151 T C 0.644 175.352 174.700 0.014 0.000 1.043 151 T CA 0.556 62.667 62.100 0.018 0.000 1.003 151 T CB 1.405 70.270 68.868 -0.006 0.000 1.084 151 T HN 2.539 nan 8.240 nan 0.000 0.483 152 A N 2.038 124.861 122.820 0.006 0.000 5.295 152 A HA -0.117 4.203 4.320 -0.000 0.000 0.313 152 A C 2.051 179.628 177.584 -0.013 0.000 1.912 152 A CA 2.038 54.072 52.037 -0.004 0.000 0.714 152 A CB -2.172 16.828 19.000 -0.000 0.000 1.319 152 A HN 2.393 nan 8.150 nan 0.000 0.375 153 A N -1.029 121.738 122.820 -0.089 0.000 2.070 153 A HA 0.282 4.602 4.320 -0.000 0.000 0.220 153 A C 2.681 180.227 177.584 -0.063 0.000 1.159 153 A CA 2.189 54.135 52.037 -0.152 0.000 0.656 153 A CB -1.408 17.238 19.000 -0.589 0.000 0.800 153 A HN 2.328 nan 8.150 nan 0.000 0.453 154 G N -1.185 107.603 108.800 -0.020 0.000 2.402 154 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 154 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 154 G C 1.706 176.723 174.900 0.196 0.000 1.162 154 G CA 1.132 46.299 45.100 0.112 0.000 0.777 154 G HN 0.542 nan 8.290 nan 0.000 0.539 155 C N -0.073 119.304 119.300 0.128 0.000 2.446 155 C HA -0.020 4.440 4.460 -0.000 0.000 0.277 155 C C 2.759 177.809 174.990 0.100 0.000 1.275 155 C CA 1.570 60.675 59.018 0.144 0.000 1.727 155 C CB -0.859 26.954 27.740 0.123 0.000 2.010 155 C HN 0.603 nan 8.230 nan 0.000 0.486 156 Q N -0.286 119.555 119.800 0.069 0.000 2.077 156 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 156 Q C 2.145 178.188 176.000 0.072 0.000 0.989 156 Q CA 2.198 58.036 55.803 0.058 0.000 0.853 156 Q CB -0.362 28.407 28.738 0.052 0.000 0.907 156 Q HN 0.657 nan 8.270 nan 0.000 0.418 157 L N 0.119 121.403 121.223 0.101 0.000 2.013 157 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 157 L C 2.246 179.188 176.870 0.121 0.000 1.073 157 L CA 1.625 56.544 54.840 0.132 0.000 0.753 157 L CB -0.782 41.401 42.059 0.206 0.000 0.890 157 L HN 0.143 nan 8.230 nan 0.000 0.432 158 V N 0.117 120.094 119.914 0.105 0.000 2.255 158 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 158 V C 2.807 178.896 176.094 -0.008 0.000 1.051 158 V CA 1.839 64.141 62.300 0.004 0.000 1.018 158 V CB -1.541 30.266 31.823 -0.025 0.000 0.641 158 V HN 0.630 nan 8.190 nan 0.000 0.445 159 A N -0.271 122.550 122.820 0.001 0.000 1.978 159 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 159 A C 2.395 179.991 177.584 0.020 0.000 1.170 159 A CA 2.242 54.276 52.037 -0.006 0.000 0.636 159 A CB -0.620 18.380 19.000 -0.000 0.000 0.810 159 A HN 0.546 nan 8.150 nan 0.000 0.448 160 S N -1.236 114.484 115.700 0.033 0.000 2.481 160 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 160 S C 0.876 175.496 174.600 0.034 0.000 0.996 160 S CA 0.233 58.453 58.200 0.033 0.000 0.942 160 S CB -0.635 62.588 63.200 0.039 0.000 0.768 160 S HN 0.628 nan 8.310 nan 0.000 0.520 161 C N 2.737 122.058 119.300 0.035 0.000 2.649 161 C HA 0.139 4.599 4.460 -0.000 0.000 0.377 161 C C 1.833 176.853 174.990 0.050 0.000 1.321 161 C CA -0.698 58.340 59.018 0.034 0.000 2.368 161 C CB 0.125 27.878 27.740 0.022 0.000 2.597 161 C HN 0.502 nan 8.230 nan 0.000 0.678 162 D N 0.233 120.664 120.400 0.053 0.000 2.137 162 D HA 0.106 4.746 4.640 -0.000 0.000 0.202 162 D C 0.365 176.664 176.300 -0.002 0.000 0.970 162 D CA 1.461 55.498 54.000 0.062 0.000 0.837 162 D CB 0.214 41.047 40.800 0.056 0.000 0.981 162 D HN 0.486 nan 8.370 nan 0.000 0.475 163 I N 0.016 120.578 120.570 -0.014 0.000 2.689 163 I HA 0.486 4.656 4.170 -0.000 0.000 0.299 163 I C -0.857 175.240 176.117 -0.033 0.000 1.059 163 I CA -1.014 60.266 61.300 -0.033 0.000 1.055 163 I CB 2.459 40.437 38.000 -0.037 0.000 1.243 163 I HN -0.222 nan 8.210 nan 0.000 0.425 164 A N 5.272 128.062 122.820 -0.050 0.000 2.353 164 A HA 0.789 5.109 4.320 -0.000 0.000 0.299 164 A C -1.170 176.379 177.584 -0.058 0.000 1.089 164 A CA -0.480 51.519 52.037 -0.064 0.000 0.736 164 A CB 1.386 20.326 19.000 -0.101 0.000 1.195 164 A HN 0.381 nan 8.150 nan 0.000 0.447 165 V N 1.286 121.176 119.914 -0.040 0.000 2.495 165 V HA 0.859 4.979 4.120 -0.000 0.000 0.298 165 V C 0.377 176.468 176.094 -0.005 0.000 1.031 165 V CA -0.154 62.133 62.300 -0.021 0.000 0.871 165 V CB 1.318 33.136 31.823 -0.010 0.000 0.988 165 V HN 1.374 nan 8.190 nan 0.000 0.432 166 A N 2.903 125.735 122.820 0.021 0.000 2.515 166 A HA 0.890 5.210 4.320 -0.000 0.000 0.296 166 A C -0.056 177.555 177.584 0.045 0.000 1.094 166 A CA -0.440 51.633 52.037 0.060 0.000 0.718 166 A CB 1.863 20.979 19.000 0.194 0.000 1.307 166 A HN 1.082 nan 8.150 nan 0.000 0.408 167 S N 0.150 115.872 115.700 0.036 0.000 2.580 167 S HA 0.302 4.772 4.470 -0.000 0.000 0.274 167 S C 0.488 175.110 174.600 0.037 0.000 1.329 167 S CA 0.296 58.512 58.200 0.026 0.000 1.036 167 S CB 0.947 64.155 63.200 0.013 0.000 0.919 167 S HN 0.763 nan 8.310 nan 0.000 0.515 168 D N 1.307 121.724 120.400 0.029 0.000 2.265 168 D HA -0.238 4.402 4.640 -0.000 0.000 0.208 168 D C 1.454 177.771 176.300 0.028 0.000 0.977 168 D CA 1.368 55.388 54.000 0.033 0.000 0.871 168 D CB -0.234 40.579 40.800 0.020 0.000 0.925 168 D HN 0.800 nan 8.370 nan 0.000 0.485 169 K N 0.500 120.907 120.400 0.011 0.000 2.418 169 K HA 0.049 4.369 4.320 -0.000 0.000 0.195 169 K C 0.259 176.841 176.600 -0.030 0.000 1.035 169 K CA -0.057 56.227 56.287 -0.004 0.000 1.003 169 K CB 0.083 32.578 32.500 -0.009 0.000 0.793 169 K HN -0.041 nan 8.250 nan 0.000 0.494 170 S N 1.299 116.976 115.700 -0.038 0.000 2.576 170 S HA 0.097 4.567 4.470 -0.000 0.000 0.272 170 S C 0.007 174.493 174.600 -0.191 0.000 1.352 170 S CA -0.134 57.976 58.200 -0.151 0.000 1.021 170 S CB 1.005 64.118 63.200 -0.144 0.000 0.887 170 S HN 0.582 nan 8.310 nan 0.000 0.542 171 S N 0.737 116.147 115.700 -0.482 0.000 2.550 171 S HA 0.773 5.243 4.470 -0.000 0.000 0.270 171 S C -1.553 172.648 174.600 -0.664 0.000 1.145 171 S CA -0.935 57.058 58.200 -0.345 0.000 0.852 171 S CB 0.691 63.820 63.200 -0.117 0.000 1.119 171 S HN 0.391 nan 8.310 nan 0.000 0.465 172 F N 0.798 120.734 119.950 -0.022 0.000 2.547 172 F HA 0.901 5.428 4.527 -0.000 0.000 0.316 172 F C 0.375 176.159 175.800 -0.026 0.000 1.121 172 F CA -0.348 57.635 58.000 -0.028 0.000 0.911 172 F CB 2.273 41.249 39.000 -0.039 0.000 1.179 172 F HN 1.097 nan 8.300 nan 0.000 0.443 173 A N 0.713 123.595 122.820 0.103 0.000 2.587 173 A HA 0.809 5.129 4.320 -0.000 0.000 0.293 173 A C -0.780 176.813 177.584 0.014 0.000 1.087 173 A CA -0.756 51.306 52.037 0.042 0.000 0.692 173 A CB 1.556 20.560 19.000 0.007 0.000 1.291 173 A HN 0.788 nan 8.150 nan 0.000 0.407 174 T N -0.514 114.022 114.554 -0.031 0.000 3.401 174 T HA 0.570 4.920 4.350 -0.000 0.000 0.341 174 T C -2.587 172.041 174.700 -0.121 0.000 1.674 174 T CA -1.219 60.836 62.100 -0.075 0.000 1.600 174 T CB 0.886 69.689 68.868 -0.107 0.000 0.974 174 T HN 0.318 nan 8.240 nan 0.000 0.672 175 P HA 0.251 nan 4.420 nan 0.000 0.263 175 P C 1.670 178.931 177.300 -0.066 0.000 1.448 175 P CA -0.226 62.832 63.100 -0.069 0.000 0.983 175 P CB -0.030 31.650 31.700 -0.033 0.000 1.481 176 G N 1.672 110.420 108.800 -0.087 0.000 2.469 176 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 176 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 176 G C 1.520 176.400 174.900 -0.034 0.000 1.136 176 G CA 1.423 46.495 45.100 -0.046 0.000 0.759 176 G HN 0.276 nan 8.290 nan 0.000 0.562 177 V N -0.018 119.837 119.914 -0.098 0.000 2.380 177 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 177 V C 2.328 178.439 176.094 0.028 0.000 1.063 177 V CA 2.178 64.476 62.300 -0.004 0.000 1.055 177 V CB -0.711 31.108 31.823 -0.006 0.000 0.657 177 V HN 0.260 nan 8.190 nan 0.000 0.455 178 N N 1.435 120.138 118.700 0.005 0.000 2.309 178 N HA -0.052 4.688 4.740 -0.000 0.000 0.182 178 N C 1.461 176.985 175.510 0.022 0.000 1.018 178 N CA 1.834 54.893 53.050 0.015 0.000 0.876 178 N CB -0.231 38.259 38.487 0.005 0.000 0.972 178 N HN 0.739 nan 8.380 nan 0.000 0.434 179 V N -3.367 116.562 119.914 0.025 0.000 3.170 179 V HA 0.565 4.685 4.120 -0.000 0.000 0.354 179 V C 1.203 177.323 176.094 0.045 0.000 1.350 179 V CA 0.099 62.419 62.300 0.033 0.000 1.244 179 V CB -0.182 31.661 31.823 0.034 0.000 1.222 179 V HN 0.238 nan 8.190 nan 0.000 0.478 180 G N 0.883 109.715 108.800 0.052 0.000 2.189 180 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 180 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 180 G C -0.181 174.770 174.900 0.085 0.000 0.975 180 G CA 0.629 45.769 45.100 0.065 0.000 0.644 180 G HN 1.063 nan 8.290 nan 0.000 0.537 181 L N 0.616 121.892 121.223 0.088 0.000 2.417 181 L HA 0.752 5.092 4.340 -0.000 0.000 0.259 181 L C 0.107 177.053 176.870 0.127 0.000 1.023 181 L CA -1.472 53.432 54.840 0.106 0.000 0.901 181 L CB 0.403 42.517 42.059 0.092 0.000 1.227 181 L HN 0.146 nan 8.230 nan 0.000 0.454 182 F N 4.023 123.985 119.950 0.021 0.000 2.604 182 F HA -0.075 4.452 4.527 -0.000 0.000 0.390 182 F C 0.983 176.783 175.800 -0.000 0.000 1.053 182 F CA 0.557 58.570 58.000 0.021 0.000 1.256 182 F CB 0.391 39.406 39.000 0.024 0.000 0.996 182 F HN 0.539 nan 8.300 nan 0.000 0.564 183 C N 6.530 125.704 119.300 -0.211 0.000 3.031 183 C HA 0.031 4.491 4.460 -0.000 0.000 0.489 183 C C 1.784 176.833 174.990 0.099 0.000 1.020 183 C CA 0.141 59.119 59.018 -0.066 0.000 1.104 183 C CB -2.340 25.308 27.740 -0.153 0.000 1.470 183 C HN 0.940 nan 8.230 nan 0.000 0.583 184 S N 1.620 117.451 115.700 0.220 0.000 2.348 184 S HA -0.128 4.342 4.470 -0.000 0.000 0.219 184 S C 2.225 176.863 174.600 0.064 0.000 1.033 184 S CA 1.864 60.175 58.200 0.185 0.000 0.974 184 S CB -0.284 62.969 63.200 0.089 0.000 0.868 184 S HN 0.913 nan 8.310 nan 0.000 0.459 185 T N 1.116 115.681 114.554 0.018 0.000 2.746 185 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 185 T C -0.920 173.818 174.700 0.064 0.000 1.039 185 T CA 1.079 63.203 62.100 0.041 0.000 1.142 185 T CB -2.025 66.889 68.868 0.076 0.000 0.866 185 T HN 0.263 nan 8.240 nan 0.000 0.444 186 P HA 0.024 nan 4.420 nan 0.000 0.218 186 P C 1.827 179.141 177.300 0.024 0.000 1.148 186 P CA 1.342 64.468 63.100 0.044 0.000 0.822 186 P CB -0.715 31.002 31.700 0.027 0.000 0.784 187 G N -0.569 108.247 108.800 0.027 0.000 2.471 187 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 187 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 187 G C 1.550 176.460 174.900 0.016 0.000 1.125 187 G CA 0.311 45.423 45.100 0.019 0.000 0.775 187 G HN 0.157 nan 8.290 nan 0.000 0.548 188 V N 1.453 121.380 119.914 0.023 0.000 2.261 188 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 188 V C 3.295 179.399 176.094 0.016 0.000 1.047 188 V CA 2.150 64.460 62.300 0.017 0.000 1.015 188 V CB -0.865 30.971 31.823 0.021 0.000 0.642 188 V HN 0.450 nan 8.190 nan 0.000 0.446 189 A N -0.458 122.375 122.820 0.021 0.000 1.898 189 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 189 A C 2.148 179.737 177.584 0.009 0.000 1.181 189 A CA 1.999 54.048 52.037 0.020 0.000 0.620 189 A CB -0.594 18.422 19.000 0.027 0.000 0.819 189 A HN 0.436 nan 8.150 nan 0.000 0.442 190 L N -0.218 121.005 121.223 -0.001 0.000 2.056 190 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 190 L C 2.660 179.517 176.870 -0.022 0.000 1.078 190 L CA 2.042 56.871 54.840 -0.018 0.000 0.749 190 L CB -0.699 41.343 42.059 -0.030 0.000 0.901 190 L HN 0.340 nan 8.230 nan 0.000 0.433 191 A N -0.600 122.210 122.820 -0.016 0.000 2.019 191 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 191 A C 2.259 179.839 177.584 -0.007 0.000 1.164 191 A CA 1.640 53.667 52.037 -0.017 0.000 0.644 191 A CB -0.513 18.479 19.000 -0.013 0.000 0.805 191 A HN 0.513 nan 8.150 nan 0.000 0.449 192 R N -1.303 119.200 120.500 0.005 0.000 2.334 192 R HA 0.371 4.711 4.340 -0.000 0.000 0.220 192 R C 1.461 177.775 176.300 0.024 0.000 0.917 192 R CA 0.499 56.610 56.100 0.019 0.000 1.073 192 R CB 0.122 30.443 30.300 0.034 0.000 1.056 192 R HN 0.495 nan 8.270 nan 0.000 0.506 193 A N 0.321 123.144 122.820 0.006 0.000 1.995 193 A HA 0.185 4.505 4.320 -0.000 0.000 0.200 193 A C 0.703 178.284 177.584 -0.005 0.000 1.566 193 A CA 0.133 52.168 52.037 -0.002 0.000 0.895 193 A CB 0.304 19.289 19.000 -0.024 0.000 1.046 193 A HN 0.074 nan 8.150 nan 0.000 0.523 194 V N -2.587 117.317 119.914 -0.017 0.000 2.881 194 V HA 0.662 4.782 4.120 -0.000 0.000 0.316 194 V C -3.108 172.968 176.094 -0.030 0.000 1.070 194 V CA -2.761 59.529 62.300 -0.018 0.000 0.976 194 V CB 0.873 32.664 31.823 -0.053 0.000 1.038 194 V HN 0.155 nan 8.190 nan 0.000 0.446 195 P HA 0.274 nan 4.420 nan 0.000 0.268 195 P C 0.470 177.732 177.300 -0.063 0.000 1.208 195 P CA -0.037 63.039 63.100 -0.040 0.000 0.777 195 P CB 0.415 32.090 31.700 -0.041 0.000 0.875 196 R N 1.120 121.594 120.500 -0.044 0.000 2.091 196 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 196 R C 1.839 178.106 176.300 -0.057 0.000 1.136 196 R CA 1.589 57.661 56.100 -0.046 0.000 0.959 196 R CB -0.370 29.916 30.300 -0.023 0.000 0.856 196 R HN 0.342 nan 8.270 nan 0.000 0.437 197 K N 0.100 120.470 120.400 -0.051 0.000 2.103 197 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 197 K C 1.864 178.413 176.600 -0.085 0.000 1.048 197 K CA 1.172 57.430 56.287 -0.048 0.000 0.930 197 K CB -0.184 32.291 32.500 -0.041 0.000 0.716 197 K HN 0.003 nan 8.250 nan 0.000 0.444 198 V N 0.038 119.862 119.914 -0.151 0.000 2.346 198 V HA -0.118 4.002 4.120 -0.000 0.000 0.244 198 V C 2.160 178.173 176.094 -0.135 0.000 1.037 198 V CA 1.659 63.841 62.300 -0.197 0.000 1.029 198 V CB -0.705 30.896 31.823 -0.371 0.000 0.663 198 V HN 0.330 nan 8.190 nan 0.000 0.454 199 A N 0.056 122.802 122.820 -0.123 0.000 1.883 199 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 199 A C 2.217 179.706 177.584 -0.159 0.000 1.186 199 A CA 2.008 53.976 52.037 -0.116 0.000 0.624 199 A CB -0.616 18.328 19.000 -0.094 0.000 0.822 199 A HN 0.488 nan 8.150 nan 0.000 0.444 200 L N -1.112 120.006 121.223 -0.175 0.000 2.156 200 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 200 L C 2.590 179.324 176.870 -0.226 0.000 1.095 200 L CA 1.378 56.021 54.840 -0.329 0.000 0.770 200 L CB -0.336 41.575 42.059 -0.246 0.000 0.914 200 L HN 0.590 nan 8.230 nan 0.000 0.439 201 E N 0.343 120.512 120.200 -0.052 0.000 2.077 201 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 201 E C 2.306 178.900 176.600 -0.010 0.000 0.989 201 E CA 1.211 57.629 56.400 0.030 0.000 0.800 201 E CB 0.024 29.733 29.700 0.016 0.000 0.746 201 E HN 0.428 nan 8.360 nan 0.000 0.452 202 M N 0.120 119.678 119.600 -0.071 0.000 2.099 202 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 202 M C 2.344 178.560 176.300 -0.140 0.000 1.067 202 M CA 1.254 56.507 55.300 -0.079 0.000 1.124 202 M CB -0.137 32.416 32.600 -0.079 0.000 1.353 202 M HN 0.175 nan 8.290 nan 0.000 0.410 203 L N -1.218 119.860 121.223 -0.242 0.000 2.093 203 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 203 L C 2.183 178.827 176.870 -0.378 0.000 1.085 203 L CA 0.985 55.557 54.840 -0.447 0.000 0.755 203 L CB -0.412 41.363 42.059 -0.474 0.000 0.904 203 L HN 0.168 nan 8.230 nan 0.000 0.435 204 F N -0.470 119.439 119.950 -0.068 0.000 2.219 204 F HA -0.092 4.435 4.527 -0.000 0.000 0.294 204 F C 2.835 178.627 175.800 -0.013 0.000 1.086 204 F CA 1.395 59.412 58.000 0.029 0.000 1.330 204 F CB -1.243 37.812 39.000 0.091 0.000 1.047 204 F HN 0.148 nan 8.300 nan 0.000 0.495 205 T N -3.589 111.059 114.554 0.157 0.000 2.976 205 T HA 0.294 4.644 4.350 -0.000 0.000 0.257 205 T C 1.923 176.637 174.700 0.022 0.000 1.051 205 T CA 0.857 63.004 62.100 0.079 0.000 1.141 205 T CB -0.331 68.575 68.868 0.063 0.000 0.881 205 T HN 0.405 nan 8.240 nan 0.000 0.461 206 G N 0.906 109.694 108.800 -0.020 0.000 2.148 206 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.254 206 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.254 206 G C 0.042 174.930 174.900 -0.019 0.000 0.981 206 G CA 0.681 45.754 45.100 -0.044 0.000 0.670 206 G HN 1.163 nan 8.290 nan 0.000 0.528 207 E N 0.972 121.169 120.200 -0.004 0.000 2.343 207 E HA 0.677 5.027 4.350 -0.000 0.000 0.269 207 E C -1.634 174.971 176.600 0.009 0.000 1.047 207 E CA -0.974 55.429 56.400 0.005 0.000 0.874 207 E CB 0.348 30.056 29.700 0.014 0.000 1.033 207 E HN 0.395 nan 8.360 nan 0.000 0.409 208 P HA 0.628 nan 4.420 nan 0.000 0.281 208 P C -0.379 176.952 177.300 0.053 0.000 1.249 208 P CA -0.242 62.877 63.100 0.032 0.000 0.810 208 P CB 1.004 32.714 31.700 0.017 0.000 1.008 209 I N 0.543 121.170 120.570 0.095 0.000 2.525 209 I HA 0.535 4.705 4.170 -0.000 0.000 0.301 209 I C 0.997 177.218 176.117 0.173 0.000 0.992 209 I CA -1.006 60.364 61.300 0.117 0.000 1.162 209 I CB 0.891 38.957 38.000 0.111 0.000 1.332 209 I HN 0.582 nan 8.210 nan 0.000 0.458 210 S N 3.395 119.179 115.700 0.140 0.000 2.655 210 S HA 0.615 5.085 4.470 -0.000 0.000 0.265 210 S C 1.497 176.237 174.600 0.234 0.000 1.240 210 S CA 0.312 58.603 58.200 0.151 0.000 0.986 210 S CB 1.026 64.276 63.200 0.085 0.000 0.985 210 S HN 2.221 nan 8.310 nan 0.000 0.562 211 A N 0.119 123.083 122.820 0.240 0.000 1.933 211 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 211 A C 2.257 179.890 177.584 0.081 0.000 1.175 211 A CA 1.821 54.012 52.037 0.255 0.000 0.628 211 A CB -1.220 17.910 19.000 0.217 0.000 0.814 211 A HN 0.813 nan 8.150 nan 0.000 0.444 212 Q N -0.541 119.293 119.800 0.057 0.000 2.079 212 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 212 Q C 2.153 178.148 176.000 -0.008 0.000 0.974 212 Q CA 2.640 58.450 55.803 0.011 0.000 0.840 212 Q CB -0.626 28.119 28.738 0.011 0.000 0.898 212 Q HN 0.702 nan 8.270 nan 0.000 0.430 213 E N -0.031 120.189 120.200 0.032 0.000 2.058 213 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 213 E C 1.993 178.629 176.600 0.060 0.000 0.997 213 E CA 1.711 58.150 56.400 0.065 0.000 0.801 213 E CB -1.283 28.486 29.700 0.116 0.000 0.746 213 E HN 0.586 nan 8.360 nan 0.000 0.450 214 A N -0.125 122.693 122.820 -0.003 0.000 1.972 214 A HA 0.141 4.461 4.320 -0.000 0.000 0.219 214 A C 2.438 179.929 177.584 -0.154 0.000 1.169 214 A CA 1.656 53.610 52.037 -0.139 0.000 0.635 214 A CB -0.377 18.352 19.000 -0.452 0.000 0.810 214 A HN 0.534 nan 8.150 nan 0.000 0.446 215 L N -0.284 120.863 121.223 -0.126 0.000 2.056 215 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 215 L C 2.761 179.555 176.870 -0.126 0.000 1.078 215 L CA 2.056 56.828 54.840 -0.114 0.000 0.749 215 L CB -0.540 41.470 42.059 -0.081 0.000 0.901 215 L HN 0.350 nan 8.230 nan 0.000 0.433 216 L N -2.114 119.005 121.223 -0.174 0.000 2.191 216 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 216 L C 2.289 178.908 176.870 -0.417 0.000 1.103 216 L CA 2.208 56.862 54.840 -0.309 0.000 0.769 216 L CB -1.668 40.142 42.059 -0.416 0.000 0.908 216 L HN 0.594 nan 8.230 nan 0.000 0.438 217 H N -1.455 117.581 119.070 -0.056 0.000 2.652 217 H HA 0.422 4.978 4.556 -0.000 0.000 0.274 217 H C 1.788 177.079 175.328 -0.062 0.000 1.021 217 H CA 0.538 56.555 56.048 -0.052 0.000 1.187 217 H CB 0.726 30.457 29.762 -0.051 0.000 1.505 217 H HN 0.648 nan 8.280 nan 0.000 0.530 218 G N 1.375 110.172 108.800 -0.005 0.000 2.163 218 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.213 218 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.213 218 G C 0.984 175.846 174.900 -0.063 0.000 0.991 218 G CA 0.408 45.490 45.100 -0.030 0.000 0.653 218 G HN 0.339 nan 8.290 nan 0.000 0.518 219 L N 0.126 121.283 121.223 -0.110 0.000 2.313 219 L HA 0.548 4.888 4.340 -0.000 0.000 0.214 219 L C 0.979 177.700 176.870 -0.248 0.000 1.119 219 L CA 1.284 56.009 54.840 -0.191 0.000 0.809 219 L CB -0.039 41.848 42.059 -0.286 0.000 0.933 219 L HN 0.351 nan 8.230 nan 0.000 0.449 220 L N -1.950 119.137 121.223 -0.227 0.000 2.341 220 L HA 0.372 4.712 4.340 -0.000 0.000 0.267 220 L C 1.178 177.980 176.870 -0.114 0.000 1.009 220 L CA -0.435 54.290 54.840 -0.191 0.000 0.819 220 L CB 1.791 43.719 42.059 -0.218 0.000 1.323 220 L HN -0.293 nan 8.230 nan 0.000 0.425 221 S N -0.188 115.460 115.700 -0.088 0.000 2.388 221 S HA 0.159 4.629 4.470 -0.000 0.000 0.223 221 S C 0.320 174.887 174.600 -0.055 0.000 1.034 221 S CA 0.750 58.910 58.200 -0.065 0.000 0.963 221 S CB 0.130 63.296 63.200 -0.057 0.000 0.827 221 S HN 0.395 nan 8.310 nan 0.000 0.481 222 K N 0.788 121.158 120.400 -0.050 0.000 2.502 222 K HA 0.600 4.920 4.320 -0.000 0.000 0.257 222 K C -1.605 174.980 176.600 -0.026 0.000 0.938 222 K CA -0.403 55.862 56.287 -0.035 0.000 0.819 222 K CB 2.501 34.986 32.500 -0.025 0.000 1.333 222 K HN -0.115 nan 8.250 nan 0.000 0.434 223 V N 2.386 122.290 119.914 -0.017 0.000 2.482 223 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 223 V C -0.434 175.662 176.094 0.002 0.000 1.026 223 V CA -0.864 61.437 62.300 0.001 0.000 0.856 223 V CB 1.904 33.729 31.823 0.005 0.000 1.001 223 V HN 0.583 nan 8.190 nan 0.000 0.424 224 V N 3.675 123.594 119.914 0.008 0.000 3.126 224 V HA 0.814 4.934 4.120 -0.000 0.000 0.314 224 V C -2.870 173.230 176.094 0.010 0.000 1.138 224 V CA -3.067 59.237 62.300 0.006 0.000 1.034 224 V CB 2.233 34.059 31.823 0.005 0.000 1.075 224 V HN 0.592 nan 8.190 nan 0.000 0.442 225 P HA 0.147 nan 4.420 nan 0.000 0.269 225 P C 0.742 178.047 177.300 0.009 0.000 1.209 225 P CA 0.254 63.358 63.100 0.008 0.000 0.776 225 P CB 0.548 32.252 31.700 0.006 0.000 0.876 226 E N 2.727 122.932 120.200 0.009 0.000 2.130 226 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 226 E C 1.706 178.312 176.600 0.009 0.000 0.998 226 E CA 1.587 57.992 56.400 0.010 0.000 0.806 226 E CB -0.356 29.349 29.700 0.007 0.000 0.738 226 E HN 0.472 nan 8.360 nan 0.000 0.459 227 A N 0.652 123.476 122.820 0.007 0.000 1.917 227 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 227 A C 2.220 179.808 177.584 0.007 0.000 1.182 227 A CA 2.457 54.498 52.037 0.007 0.000 0.633 227 A CB -1.111 17.892 19.000 0.005 0.000 0.819 227 A HN 0.520 nan 8.150 nan 0.000 0.448 228 E N -0.862 119.342 120.200 0.007 0.000 2.478 228 E HA 0.288 4.638 4.350 -0.000 0.000 0.194 228 E C 1.711 178.316 176.600 0.009 0.000 1.045 228 E CA 0.769 57.173 56.400 0.007 0.000 0.868 228 E CB -0.680 29.024 29.700 0.005 0.000 0.885 228 E HN 0.525 nan 8.360 nan 0.000 0.505 229 L N 0.175 121.405 121.223 0.011 0.000 2.042 229 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 229 L C 2.534 179.413 176.870 0.015 0.000 1.076 229 L CA 2.548 57.396 54.840 0.013 0.000 0.749 229 L CB -0.172 41.898 42.059 0.017 0.000 0.893 229 L HN 0.403 nan 8.230 nan 0.000 0.432 230 Q N -0.099 119.710 119.800 0.015 0.000 2.046 230 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 230 Q C 2.245 178.253 176.000 0.013 0.000 0.975 230 Q CA 2.585 58.398 55.803 0.016 0.000 0.836 230 Q CB -0.432 28.315 28.738 0.015 0.000 0.896 230 Q HN 0.617 nan 8.270 nan 0.000 0.428 231 E N 0.572 120.779 120.200 0.011 0.000 2.077 231 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 231 E C 1.770 178.375 176.600 0.008 0.000 0.989 231 E CA 1.591 57.997 56.400 0.009 0.000 0.800 231 E CB -0.945 28.760 29.700 0.008 0.000 0.746 231 E HN 0.596 nan 8.360 nan 0.000 0.452 232 E N 0.252 120.456 120.200 0.007 0.000 2.110 232 E HA -0.123 4.226 4.350 -0.000 0.000 0.193 232 E C 2.245 178.847 176.600 0.004 0.000 0.988 232 E CA 2.017 58.420 56.400 0.004 0.000 0.804 232 E CB -0.448 29.253 29.700 0.002 0.000 0.745 232 E HN 0.508 nan 8.360 nan 0.000 0.458 233 T N 0.427 114.985 114.554 0.007 0.000 2.812 233 T HA -0.045 4.305 4.350 -0.000 0.000 0.264 233 T C 1.608 176.313 174.700 0.009 0.000 1.042 233 T CA 1.202 63.307 62.100 0.008 0.000 1.140 233 T CB -0.083 68.793 68.868 0.014 0.000 0.870 233 T HN 0.139 nan 8.240 nan 0.000 0.445 234 M N 0.970 120.577 119.600 0.011 0.000 2.319 234 M HA 0.082 4.562 4.480 -0.000 0.000 0.265 234 M C 2.291 178.598 176.300 0.011 0.000 1.068 234 M CA 0.920 56.227 55.300 0.012 0.000 1.118 234 M CB -0.937 31.671 32.600 0.014 0.000 1.395 234 M HN 0.195 nan 8.290 nan 0.000 0.435 235 R N 0.655 121.160 120.500 0.009 0.000 2.083 235 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 235 R C 2.270 178.574 176.300 0.007 0.000 1.137 235 R CA 2.226 58.331 56.100 0.009 0.000 0.951 235 R CB -0.478 29.826 30.300 0.006 0.000 0.851 235 R HN 0.305 nan 8.270 nan 0.000 0.434 236 I N -0.074 120.498 120.570 0.002 0.000 2.163 236 I HA -0.015 4.155 4.170 -0.000 0.000 0.240 236 I C 2.595 178.712 176.117 -0.000 0.000 1.081 236 I CA 2.094 63.392 61.300 -0.003 0.000 1.353 236 I CB -1.874 36.120 38.000 -0.011 0.000 1.054 236 I HN 0.474 nan 8.210 nan 0.000 0.407 237 A N -0.290 122.532 122.820 0.003 0.000 1.940 237 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 237 A C 2.455 180.047 177.584 0.013 0.000 1.176 237 A CA 1.840 53.881 52.037 0.007 0.000 0.631 237 A CB -0.735 18.271 19.000 0.009 0.000 0.814 237 A HN 0.690 nan 8.150 nan 0.000 0.446 238 R N -0.881 119.629 120.500 0.017 0.000 2.115 238 R HA -0.065 4.275 4.340 -0.000 0.000 0.226 238 R C 2.633 178.951 176.300 0.031 0.000 1.100 238 R CA 1.393 57.508 56.100 0.025 0.000 0.980 238 R CB -0.287 30.028 30.300 0.025 0.000 0.875 238 R HN 0.588 nan 8.270 nan 0.000 0.445 239 K N 1.381 121.796 120.400 0.024 0.000 2.001 239 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 239 K C 1.865 178.479 176.600 0.023 0.000 1.048 239 K CA 1.461 57.765 56.287 0.029 0.000 0.932 239 K CB -0.879 31.630 32.500 0.016 0.000 0.715 239 K HN 0.111 nan 8.250 nan 0.000 0.437 240 I N 0.787 121.360 120.570 0.004 0.000 2.208 240 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 240 I C 2.957 179.071 176.117 -0.005 0.000 1.097 240 I CA 1.232 62.525 61.300 -0.012 0.000 1.363 240 I CB -0.243 37.747 38.000 -0.017 0.000 1.051 240 I HN 0.412 nan 8.210 nan 0.000 0.413 241 A N 0.346 123.175 122.820 0.015 0.000 2.067 241 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 241 A C 2.358 179.977 177.584 0.059 0.000 1.158 241 A CA 1.739 53.794 52.037 0.029 0.000 0.661 241 A CB -0.585 18.435 19.000 0.033 0.000 0.801 241 A HN 0.534 nan 8.150 nan 0.000 0.452 242 S N -1.113 114.634 115.700 0.079 0.000 2.562 242 S HA 0.310 4.780 4.470 -0.000 0.000 0.221 242 S C 0.590 175.343 174.600 0.254 0.000 0.975 242 S CA -0.230 58.062 58.200 0.154 0.000 0.918 242 S CB -0.504 62.777 63.200 0.135 0.000 0.772 242 S HN 0.349 nan 8.310 nan 0.000 0.531 243 L N 1.062 122.325 121.223 0.068 0.000 2.440 243 L HA 0.490 4.830 4.340 -0.000 0.000 0.262 243 L C 0.782 177.238 176.870 -0.691 0.000 1.072 243 L CA -0.859 53.874 54.840 -0.178 0.000 0.798 243 L CB 0.780 42.736 42.059 -0.171 0.000 1.307 243 L HN 0.100 nan 8.230 nan 0.000 0.475 244 S N -0.106 114.759 115.700 -1.391 0.000 2.510 244 S HA 0.083 4.553 4.470 -0.000 0.000 0.279 244 S C 1.036 175.360 174.600 -0.461 0.000 1.284 244 S CA -0.222 57.350 58.200 -1.046 0.000 1.059 244 S CB 0.543 63.051 63.200 -1.153 0.000 0.901 244 S HN 0.644 nan 8.310 nan 0.000 0.491 245 R N 4.356 124.704 120.500 -0.252 0.000 2.073 245 R HA 0.034 4.373 4.340 -0.000 0.000 0.229 245 R C -0.992 175.239 176.300 -0.114 0.000 1.120 245 R CA 1.236 57.255 56.100 -0.135 0.000 0.967 245 R CB -1.248 29.014 30.300 -0.063 0.000 0.862 245 R HN 0.531 nan 8.270 nan 0.000 0.436 246 P HA -0.119 nan 4.420 nan 0.000 0.215 246 P C 1.459 178.698 177.300 -0.100 0.000 1.153 246 P CA 1.048 64.099 63.100 -0.082 0.000 0.853 246 P CB -0.009 31.653 31.700 -0.063 0.000 0.788 247 V N -0.422 119.394 119.914 -0.163 0.000 2.295 247 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 247 V C 2.520 178.534 176.094 -0.134 0.000 1.049 247 V CA 1.729 63.931 62.300 -0.165 0.000 1.024 247 V CB -1.259 30.404 31.823 -0.266 0.000 0.648 247 V HN -0.047 nan 8.190 nan 0.000 0.447 248 V N -0.588 119.233 119.914 -0.155 0.000 2.407 248 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 248 V C 2.647 178.706 176.094 -0.058 0.000 1.055 248 V CA 2.319 64.553 62.300 -0.110 0.000 1.049 248 V CB -0.542 31.212 31.823 -0.114 0.000 0.662 248 V HN 0.567 nan 8.190 nan 0.000 0.455 249 S N -0.538 115.133 115.700 -0.049 0.000 2.348 249 S HA -0.190 4.280 4.470 -0.000 0.000 0.221 249 S C 2.155 176.755 174.600 -0.001 0.000 1.033 249 S CA 1.779 59.971 58.200 -0.013 0.000 1.010 249 S CB -0.389 62.800 63.200 -0.020 0.000 0.891 249 S HN 0.413 nan 8.310 nan 0.000 0.442 250 L N 1.447 122.659 121.223 -0.018 0.000 2.051 250 L HA -0.057 4.283 4.340 -0.000 0.000 0.214 250 L C 2.527 179.400 176.870 0.005 0.000 1.076 250 L CA 2.447 57.282 54.840 -0.009 0.000 0.758 250 L CB -1.982 40.062 42.059 -0.025 0.000 0.890 250 L HN 0.655 nan 8.230 nan 0.000 0.433 251 G N -1.294 107.499 108.800 -0.013 0.000 2.433 251 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.216 251 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.216 251 G C 1.665 176.579 174.900 0.023 0.000 1.186 251 G CA 0.922 46.015 45.100 -0.011 0.000 0.779 251 G HN 0.594 nan 8.290 nan 0.000 0.543 252 K N 0.527 120.946 120.400 0.032 0.000 2.032 252 K HA 0.020 4.340 4.320 -0.000 0.000 0.209 252 K C 2.795 179.528 176.600 0.222 0.000 1.048 252 K CA 1.463 57.818 56.287 0.113 0.000 0.927 252 K CB -0.380 32.204 32.500 0.139 0.000 0.712 252 K HN 0.199 nan 8.250 nan 0.000 0.441 253 A N 0.353 123.264 122.820 0.153 0.000 1.902 253 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 253 A C 2.193 179.857 177.584 0.133 0.000 1.181 253 A CA 2.202 54.328 52.037 0.148 0.000 0.623 253 A CB -1.035 18.012 19.000 0.078 0.000 0.818 253 A HN 0.474 nan 8.150 nan 0.000 0.443 254 T N -0.949 113.660 114.554 0.091 0.000 2.777 254 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 254 T C 1.601 176.330 174.700 0.048 0.000 1.040 254 T CA 1.425 63.559 62.100 0.056 0.000 1.141 254 T CB -0.402 68.483 68.868 0.030 0.000 0.868 254 T HN 0.488 nan 8.240 nan 0.000 0.444 255 F N 0.755 120.644 119.950 -0.101 0.000 2.126 255 F HA -0.178 4.349 4.527 0.000 0.000 0.299 255 F C 1.873 177.522 175.800 -0.252 0.000 1.096 255 F CA 1.323 59.188 58.000 -0.225 0.000 1.255 255 F CB -0.242 38.534 39.000 -0.374 0.000 0.997 255 F HN 0.145 nan 8.300 nan 0.000 0.479 256 Y N -0.162 120.179 120.300 0.068 0.000 2.420 256 Y HA -0.063 4.487 4.550 -0.000 0.000 0.292 256 Y C 2.661 178.509 175.900 -0.086 0.000 1.119 256 Y CA 1.227 59.305 58.100 -0.038 0.000 1.229 256 Y CB -1.084 37.426 38.460 0.083 0.000 1.026 256 Y HN -0.075 nan 8.280 nan 0.000 0.554 257 K N 0.607 121.054 120.400 0.078 0.000 2.097 257 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 257 K C 2.072 178.647 176.600 -0.042 0.000 1.049 257 K CA 1.772 58.074 56.287 0.025 0.000 0.933 257 K CB -0.432 32.088 32.500 0.034 0.000 0.717 257 K HN 0.568 nan 8.250 nan 0.000 0.442 258 Q N -0.343 119.389 119.800 -0.113 0.000 2.163 258 Q HA -0.050 4.290 4.340 -0.000 0.000 0.198 258 Q C 2.197 178.060 176.000 -0.228 0.000 0.954 258 Q CA 1.358 57.062 55.803 -0.165 0.000 0.851 258 Q CB -0.358 28.263 28.738 -0.196 0.000 0.928 258 Q HN 0.383 nan 8.270 nan 0.000 0.459 259 L N 1.977 123.003 121.223 -0.328 0.000 2.010 259 L HA -0.166 4.174 4.340 -0.000 0.000 0.219 259 L C -0.586 176.175 176.870 -0.183 0.000 1.077 259 L CA 2.256 56.888 54.840 -0.346 0.000 0.773 259 L CB -1.279 40.553 42.059 -0.378 0.000 0.892 259 L HN 0.330 nan 8.230 nan 0.000 0.436 260 P HA 0.018 nan 4.420 nan 0.000 0.255 260 P C 0.076 177.338 177.300 -0.065 0.000 1.248 260 P CA 0.183 63.240 63.100 -0.071 0.000 0.807 260 P CB 0.170 31.846 31.700 -0.039 0.000 1.150 261 Q N 1.266 121.018 119.800 -0.079 0.000 2.260 261 Q HA 0.106 4.446 4.340 -0.000 0.000 0.238 261 Q C 0.544 176.504 176.000 -0.066 0.000 0.948 261 Q CA -0.117 55.650 55.803 -0.060 0.000 0.895 261 Q CB 0.823 29.530 28.738 -0.052 0.000 1.218 261 Q HN 0.334 nan 8.270 nan 0.000 0.470 262 D N 0.213 120.586 120.400 -0.043 0.000 2.346 262 D HA -0.107 4.533 4.640 -0.000 0.000 0.236 262 D C 0.996 177.267 176.300 -0.048 0.000 1.259 262 D CA -0.292 53.686 54.000 -0.037 0.000 0.898 262 D CB 1.087 41.877 40.800 -0.017 0.000 1.178 262 D HN 0.334 nan 8.370 nan 0.000 0.457 263 L N 1.289 122.491 121.223 -0.035 0.000 2.093 263 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 263 L C 2.500 179.391 176.870 0.036 0.000 1.085 263 L CA 2.232 57.043 54.840 -0.049 0.000 0.755 263 L CB -0.906 41.156 42.059 0.006 0.000 0.904 263 L HN 0.722 nan 8.230 nan 0.000 0.435 264 G N -1.894 106.956 108.800 0.082 0.000 2.421 264 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 264 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 264 G C 1.448 176.433 174.900 0.142 0.000 1.171 264 G CA 1.248 46.428 45.100 0.133 0.000 0.775 264 G HN 0.408 nan 8.290 nan 0.000 0.543 265 T N 1.731 116.332 114.554 0.078 0.000 2.737 265 T HA 0.052 4.402 4.350 -0.000 0.000 0.265 265 T C 2.836 177.593 174.700 0.096 0.000 1.038 265 T CA 1.471 63.627 62.100 0.094 0.000 1.144 265 T CB -0.447 68.440 68.868 0.032 0.000 0.866 265 T HN 0.374 nan 8.240 nan 0.000 0.434 266 A N 0.706 123.518 122.820 -0.015 0.000 1.917 266 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 266 A C 2.078 179.608 177.584 -0.091 0.000 1.182 266 A CA 1.670 53.639 52.037 -0.114 0.000 0.633 266 A CB -1.062 17.780 19.000 -0.263 0.000 0.819 266 A HN 0.535 nan 8.150 nan 0.000 0.448 267 Y N -2.113 118.203 120.300 0.027 0.000 2.263 267 Y HA -0.122 4.428 4.550 -0.000 0.000 0.292 267 Y C 2.249 178.159 175.900 0.018 0.000 1.130 267 Y CA 0.751 58.859 58.100 0.014 0.000 1.179 267 Y CB -0.960 37.510 38.460 0.017 0.000 0.998 267 Y HN 0.544 nan 8.280 nan 0.000 0.532 268 Y N -0.164 120.210 120.300 0.124 0.000 2.097 268 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 268 Y C 2.022 177.950 175.900 0.047 0.000 1.152 268 Y CA 1.488 59.629 58.100 0.068 0.000 1.136 268 Y CB -0.671 37.813 38.460 0.041 0.000 0.975 268 Y HN 0.008 nan 8.280 nan 0.000 0.498 269 L N 0.334 121.563 121.223 0.011 0.000 2.012 269 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 269 L C 2.793 179.583 176.870 -0.133 0.000 1.073 269 L CA 2.679 57.483 54.840 -0.061 0.000 0.748 269 L CB -1.689 40.399 42.059 0.048 0.000 0.891 269 L HN 0.575 nan 8.230 nan 0.000 0.431 270 T N -4.356 110.160 114.554 -0.064 0.000 2.942 270 T HA -0.080 4.270 4.350 -0.000 0.000 0.265 270 T C 1.898 176.573 174.700 -0.042 0.000 1.062 270 T CA 1.057 63.136 62.100 -0.035 0.000 1.139 270 T CB -0.562 68.308 68.868 0.003 0.000 0.883 270 T HN 0.365 nan 8.240 nan 0.000 0.468 271 S N 1.428 117.095 115.700 -0.056 0.000 2.414 271 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 271 S C 2.141 176.661 174.600 -0.132 0.000 1.022 271 S CA 0.710 58.869 58.200 -0.068 0.000 0.958 271 S CB -0.505 62.667 63.200 -0.046 0.000 0.797 271 S HN 0.410 nan 8.310 nan 0.000 0.493 272 Q N 2.372 122.020 119.800 -0.252 0.000 2.084 272 Q HA 0.083 4.423 4.340 -0.000 0.000 0.202 272 Q C 2.134 178.052 176.000 -0.137 0.000 0.978 272 Q CA 1.840 57.491 55.803 -0.255 0.000 0.844 272 Q CB -0.916 27.548 28.738 -0.457 0.000 0.898 272 Q HN 0.620 nan 8.270 nan 0.000 0.426 273 A N -0.270 122.482 122.820 -0.114 0.000 1.969 273 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 273 A C 1.938 179.495 177.584 -0.045 0.000 1.169 273 A CA 1.517 53.516 52.037 -0.062 0.000 0.635 273 A CB -0.459 18.514 19.000 -0.044 0.000 0.810 273 A HN 0.405 nan 8.150 nan 0.000 0.445 274 M N -0.335 119.238 119.600 -0.045 0.000 2.159 274 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 274 M C 2.154 178.435 176.300 -0.032 0.000 1.063 274 M CA 1.315 56.595 55.300 -0.033 0.000 1.110 274 M CB -1.250 31.334 32.600 -0.027 0.000 1.374 274 M HN 0.263 nan 8.290 nan 0.000 0.411 275 V N 0.357 120.246 119.914 -0.042 0.000 2.323 275 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 275 V C 1.943 178.023 176.094 -0.024 0.000 1.041 275 V CA 1.653 63.933 62.300 -0.032 0.000 1.025 275 V CB -0.752 31.046 31.823 -0.042 0.000 0.656 275 V HN 0.308 nan 8.190 nan 0.000 0.451 276 D N 0.147 120.530 120.400 -0.029 0.000 2.123 276 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 276 D C 2.023 178.314 176.300 -0.015 0.000 0.992 276 D CA 1.644 55.632 54.000 -0.020 0.000 0.833 276 D CB -0.509 40.277 40.800 -0.023 0.000 0.954 276 D HN 0.559 nan 8.370 nan 0.000 0.455 277 N N -0.064 118.624 118.700 -0.019 0.000 2.104 277 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 277 N C 1.797 177.303 175.510 -0.006 0.000 1.024 277 N CA 0.579 53.618 53.050 -0.019 0.000 0.853 277 N CB -0.005 38.467 38.487 -0.025 0.000 1.008 277 N HN 0.082 nan 8.380 nan 0.000 0.424 278 L N -0.198 121.024 121.223 -0.002 0.000 2.291 278 L HA 0.049 4.389 4.340 -0.000 0.000 0.214 278 L C 2.269 179.149 176.870 0.016 0.000 1.120 278 L CA 0.498 55.344 54.840 0.011 0.000 0.799 278 L CB -0.236 41.828 42.059 0.007 0.000 0.925 278 L HN 0.221 nan 8.230 nan 0.000 0.446 279 A N -0.085 122.741 122.820 0.009 0.000 2.119 279 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 279 A C 1.151 178.745 177.584 0.017 0.000 1.152 279 A CA 0.151 52.196 52.037 0.012 0.000 0.708 279 A CB -0.382 18.622 19.000 0.007 0.000 0.805 279 A HN 0.235 nan 8.150 nan 0.000 0.460 280 L N -1.313 119.920 121.223 0.017 0.000 2.461 280 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 280 L C 2.255 179.153 176.870 0.046 0.000 1.197 280 L CA -0.218 54.636 54.840 0.024 0.000 0.836 280 L CB 0.268 42.333 42.059 0.011 0.000 1.105 280 L HN 0.456 nan 8.230 nan 0.000 0.477 281 R N 1.661 122.193 120.500 0.054 0.000 2.082 281 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 281 R C 1.541 177.915 176.300 0.123 0.000 1.136 281 R CA 2.180 58.325 56.100 0.075 0.000 0.935 281 R CB -1.389 28.953 30.300 0.071 0.000 0.842 281 R HN 0.802 nan 8.270 nan 0.000 0.430 282 D N -0.317 120.176 120.400 0.154 0.000 2.221 282 D HA -0.085 4.555 4.640 -0.000 0.000 0.204 282 D C 2.092 178.557 176.300 0.275 0.000 0.982 282 D CA 1.539 55.713 54.000 0.291 0.000 0.857 282 D CB -0.690 40.215 40.800 0.174 0.000 0.934 282 D HN 0.598 nan 8.370 nan 0.000 0.475 283 G N 0.480 109.357 108.800 0.127 0.000 2.480 283 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 283 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 283 G C 1.555 176.531 174.900 0.127 0.000 1.200 283 G CA 0.478 45.636 45.100 0.097 0.000 0.782 283 G HN 0.174 nan 8.290 nan 0.000 0.554 284 Q N -0.026 119.838 119.800 0.107 0.000 2.297 284 Q HA -0.010 4.330 4.340 -0.000 0.000 0.204 284 Q C 2.332 178.394 176.000 0.104 0.000 0.962 284 Q CA 1.194 57.051 55.803 0.091 0.000 0.879 284 Q CB -0.047 28.730 28.738 0.064 0.000 0.947 284 Q HN 0.618 nan 8.270 nan 0.000 0.462 285 E N 0.055 120.338 120.200 0.139 0.000 2.106 285 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 285 E C 1.822 178.473 176.600 0.085 0.000 0.984 285 E CA 1.474 57.935 56.400 0.101 0.000 0.806 285 E CB -0.522 29.252 29.700 0.123 0.000 0.750 285 E HN 0.323 nan 8.360 nan 0.000 0.458 286 G N 0.101 109.039 108.800 0.228 0.000 2.464 286 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.217 286 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.217 286 G C 1.634 176.648 174.900 0.190 0.000 1.138 286 G CA 0.528 45.775 45.100 0.244 0.000 0.793 286 G HN 0.287 nan 8.290 nan 0.000 0.539 287 I N 0.606 121.272 120.570 0.160 0.000 2.277 287 I HA -0.097 4.073 4.170 -0.000 0.000 0.243 287 I C 2.932 179.158 176.117 0.180 0.000 1.094 287 I CA 1.079 62.473 61.300 0.157 0.000 1.393 287 I CB -0.463 37.599 38.000 0.103 0.000 1.078 287 I HN 0.055 nan 8.210 nan 0.000 0.417 288 T N 1.146 115.769 114.554 0.114 0.000 2.622 288 T HA -0.226 4.124 4.350 -0.000 0.000 0.266 288 T C 2.103 176.837 174.700 0.056 0.000 1.047 288 T CA 1.760 63.904 62.100 0.072 0.000 1.159 288 T CB -0.474 68.419 68.868 0.042 0.000 0.863 288 T HN 0.465 nan 8.240 nan 0.000 0.422 289 A N 1.140 123.984 122.820 0.039 0.000 1.915 289 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 289 A C 2.051 179.663 177.584 0.046 0.000 1.198 289 A CA 2.224 54.264 52.037 0.005 0.000 0.647 289 A CB -1.149 17.819 19.000 -0.052 0.000 0.825 289 A HN 0.535 nan 8.150 nan 0.000 0.456 290 F N 0.177 120.119 119.950 -0.014 0.000 2.084 290 F HA -0.079 4.448 4.527 -0.000 0.000 0.296 290 F C 1.867 177.665 175.800 -0.003 0.000 1.111 290 F CA 1.871 59.870 58.000 -0.002 0.000 1.224 290 F CB -0.346 38.665 39.000 0.018 0.000 0.991 290 F HN 0.126 nan 8.300 nan 0.000 0.471 291 L N -0.085 121.098 121.223 -0.066 0.000 2.275 291 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 291 L C 2.199 178.976 176.870 -0.155 0.000 1.119 291 L CA 1.066 55.816 54.840 -0.150 0.000 0.790 291 L CB -0.582 41.504 42.059 0.045 0.000 0.919 291 L HN 0.262 nan 8.230 nan 0.000 0.443 292 Q N -0.161 119.575 119.800 -0.107 0.000 2.398 292 Q HA 0.002 4.342 4.340 -0.000 0.000 0.204 292 Q C -0.110 175.819 176.000 -0.119 0.000 0.932 292 Q CA 0.032 55.781 55.803 -0.091 0.000 0.916 292 Q CB 0.472 29.178 28.738 -0.053 0.000 1.024 292 Q HN 0.172 nan 8.270 nan 0.000 0.504 293 K N 0.471 120.769 120.400 -0.170 0.000 3.224 293 K HA -0.148 4.172 4.320 -0.000 0.000 0.270 293 K C -0.564 175.977 176.600 -0.098 0.000 1.165 293 K CA 0.674 56.860 56.287 -0.169 0.000 0.801 293 K CB -1.789 30.616 32.500 -0.159 0.000 1.286 293 K HN 0.476 nan 8.250 nan 0.000 0.500 294 R N -1.308 119.146 120.500 -0.076 0.000 2.869 294 R HA 0.529 4.869 4.340 -0.000 0.000 0.263 294 R C -0.717 175.545 176.300 -0.064 0.000 1.066 294 R CA -1.256 54.806 56.100 -0.063 0.000 0.960 294 R CB 1.207 31.467 30.300 -0.067 0.000 1.221 294 R HN -0.081 nan 8.270 nan 0.000 0.474 295 K N 1.702 122.054 120.400 -0.081 0.000 2.312 295 K HA 0.241 4.561 4.320 -0.000 0.000 0.287 295 K C -2.125 174.349 176.600 -0.210 0.000 1.062 295 K CA -1.662 54.557 56.287 -0.113 0.000 0.934 295 K CB 0.962 33.404 32.500 -0.096 0.000 1.027 295 K HN 0.411 nan 8.250 nan 0.000 0.478 296 P HA -0.020 nan 4.420 nan 0.000 0.265 296 P C -0.901 175.936 177.300 -0.772 0.000 1.193 296 P CA -0.220 62.489 63.100 -0.652 0.000 0.765 296 P CB 0.544 31.587 31.700 -1.095 0.000 0.823 297 V N 4.387 123.931 119.914 -0.615 0.000 2.326 297 V HA 0.247 4.367 4.120 -0.000 0.000 0.281 297 V C -0.041 175.864 176.094 -0.316 0.000 1.015 297 V CA -0.580 61.467 62.300 -0.422 0.000 0.823 297 V CB -0.131 31.576 31.823 -0.194 0.000 1.009 297 V HN 0.584 nan 8.190 nan 0.000 0.436 298 W N 0.000 121.308 121.300 0.014 0.000 2.388 298 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 298 W CA 0.000 57.353 57.345 0.013 0.000 1.226 298 W CB 0.000 29.467 29.460 0.012 0.000 1.126 298 W HN 0.000 nan 8.180 nan 0.000 0.535