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 3bwr_1_A DATA FIRST_RESID 31 DATA SEQUENCE GIEVLGVKTG VDSFTEVECF LNPQMGNPDE HQKGLSKSLA AEKQFTDDSP DATA SEQUENCE DKEQLPCYSV ARIPLPNINE DLTCGNILMW EAVTVKTEVI GVTAMLNLHS DATA SEQUENCE GTQKTHENGA GKPIQGSNFH FFAVGGEPLE LQGVLANYRT KYPAQTVTPK DATA SEQUENCE NATVDSQQMN TDHKAVLDKD NAYPVECWVP DPSKNENTRY FGTYTGGENV DATA SEQUENCE PPVLHITNTA TTVLLDEQGV GPLCKADSLY VSAVDICGLF TNTSGTQQWK DATA SEQUENCE GLPRYFKITL RKRSVKN 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 31 G C 0.000 174.895 174.900 -0.009 0.000 0.946 31 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 32 I N 1.839 122.404 120.570 -0.007 0.000 2.354 32 I HA 0.347 4.519 4.170 0.003 0.000 0.292 32 I C -0.092 176.020 176.117 -0.008 0.000 0.989 32 I CA -0.430 60.866 61.300 -0.008 0.000 1.188 32 I CB 1.937 39.934 38.000 -0.006 0.000 1.342 32 I HN 0.524 nan 8.210 nan 0.000 0.457 33 E N 6.861 127.055 120.200 -0.010 0.000 2.223 33 E HA 0.330 4.682 4.350 0.003 0.000 0.282 33 E C -0.893 175.699 176.600 -0.013 0.000 1.046 33 E CA -0.552 55.842 56.400 -0.011 0.000 0.857 33 E CB 1.156 30.849 29.700 -0.012 0.000 1.055 33 E HN 0.484 nan 8.360 nan 0.000 0.409 34 V N 2.885 122.791 119.914 -0.012 0.000 2.850 34 V HA 0.625 4.747 4.120 0.003 0.000 0.315 34 V C -0.048 176.037 176.094 -0.017 0.000 1.064 34 V CA -0.838 61.453 62.300 -0.016 0.000 0.979 34 V CB 1.145 32.961 31.823 -0.011 0.000 1.039 34 V HN 0.627 nan 8.190 nan 0.000 0.452 35 L N 1.679 122.889 121.223 -0.022 0.000 2.299 35 L HA 0.922 5.264 4.340 0.003 0.000 0.268 35 L C 0.985 177.843 176.870 -0.021 0.000 1.012 35 L CA -0.688 54.139 54.840 -0.021 0.000 0.816 35 L CB 0.587 42.631 42.059 -0.025 0.000 1.355 35 L HN 0.881 nan 8.230 nan 0.000 0.457 36 G N -0.107 108.682 108.800 -0.018 0.000 2.690 36 G HA2 0.349 4.311 3.960 0.003 0.000 0.239 36 G HA3 0.349 4.311 3.960 0.003 0.000 0.239 36 G C -0.242 174.645 174.900 -0.021 0.000 1.233 36 G CA -0.453 44.638 45.100 -0.015 0.000 0.847 36 G HN 0.334 nan 8.290 nan 0.000 0.588 37 V N 1.636 121.541 119.914 -0.015 0.000 2.530 37 V HA 0.375 4.497 4.120 0.003 0.000 0.282 37 V C 0.294 176.374 176.094 -0.022 0.000 1.048 37 V CA -0.087 62.201 62.300 -0.020 0.000 0.997 37 V CB 1.301 33.122 31.823 -0.003 0.000 0.987 37 V HN 0.565 nan 8.190 nan 0.000 0.477 38 K N 3.016 123.392 120.400 -0.042 0.000 2.740 38 K HA 0.366 4.687 4.320 0.003 0.000 0.246 38 K C -0.821 175.744 176.600 -0.059 0.000 1.021 38 K CA -0.218 56.047 56.287 -0.037 0.000 1.021 38 K CB 1.739 34.216 32.500 -0.038 0.000 1.233 38 K HN 0.754 nan 8.250 nan 0.000 0.497 39 T N 1.050 115.581 114.554 -0.039 0.000 2.824 39 T HA 0.716 5.068 4.350 0.003 0.000 0.280 39 T C 0.332 175.037 174.700 0.009 0.000 0.995 39 T CA -0.419 61.647 62.100 -0.058 0.000 1.009 39 T CB 1.701 70.540 68.868 -0.048 0.000 0.955 39 T HN 0.589 nan 8.240 nan 0.000 0.452 40 G N 1.005 109.808 108.800 0.004 0.000 3.252 40 G HA2 0.594 4.556 3.960 0.003 0.000 0.181 40 G HA3 0.594 4.556 3.960 0.003 0.000 0.181 40 G C -0.715 174.234 174.900 0.083 0.000 1.187 40 G CA -0.562 44.562 45.100 0.040 0.000 0.886 40 G HN 0.651 nan 8.290 nan 0.000 0.615 41 V N 1.634 121.589 119.914 0.068 0.000 2.530 41 V HA 0.300 4.422 4.120 0.003 0.000 0.282 41 V C -0.122 176.025 176.094 0.088 0.000 1.048 41 V CA 0.323 62.676 62.300 0.089 0.000 0.997 41 V CB 0.988 32.848 31.823 0.062 0.000 0.987 41 V HN 0.793 nan 8.190 nan 0.000 0.477 42 D N 2.847 123.328 120.400 0.136 0.000 3.017 42 D HA -0.150 4.492 4.640 0.003 0.000 0.220 42 D C 1.199 177.576 176.300 0.129 0.000 1.141 42 D CA 1.290 55.374 54.000 0.140 0.000 0.848 42 D CB -1.370 39.486 40.800 0.094 0.000 1.102 42 D HN 0.626 nan 8.370 nan 0.000 0.427 43 S N -1.224 114.536 115.700 0.100 0.000 2.575 43 S HA 0.194 4.665 4.470 0.003 0.000 0.215 43 S C 0.431 174.986 174.600 -0.074 0.000 0.966 43 S CA -0.093 58.063 58.200 -0.074 0.000 0.911 43 S CB 0.382 63.443 63.200 -0.233 0.000 0.780 43 S HN 0.227 nan 8.310 nan 0.000 0.514 44 F N 0.565 120.657 119.950 0.237 0.000 2.523 44 F HA 0.640 5.167 4.527 0.001 0.000 0.329 44 F C 0.554 176.457 175.800 0.171 0.000 1.061 44 F CA -0.518 57.621 58.000 0.232 0.000 0.967 44 F CB 1.910 40.976 39.000 0.109 0.000 1.218 44 F HN -0.242 nan 8.300 nan 0.000 0.480 45 T N 0.737 115.401 114.554 0.183 0.000 2.821 45 T HA 0.436 4.788 4.350 0.003 0.000 0.306 45 T C -1.997 172.636 174.700 -0.113 0.000 1.313 45 T CA -0.563 61.476 62.100 -0.103 0.000 1.012 45 T CB 1.691 70.234 68.868 -0.541 0.000 1.298 45 T HN 0.701 nan 8.240 nan 0.000 0.502 46 E N 1.317 121.441 120.200 -0.127 0.000 2.263 46 E HA 0.617 4.969 4.350 0.003 0.000 0.268 46 E C -1.296 175.228 176.600 -0.126 0.000 0.884 46 E CA -0.826 55.515 56.400 -0.099 0.000 0.766 46 E CB 1.677 31.350 29.700 -0.046 0.000 1.196 46 E HN 0.597 nan 8.360 nan 0.000 0.416 47 V N 0.404 120.234 119.914 -0.140 0.000 2.735 47 V HA 0.660 4.782 4.120 0.003 0.000 0.310 47 V C -0.434 175.575 176.094 -0.141 0.000 1.061 47 V CA -0.769 61.447 62.300 -0.141 0.000 0.913 47 V CB 1.825 33.539 31.823 -0.180 0.000 1.005 47 V HN 0.688 nan 8.190 nan 0.000 0.428 48 E N 1.272 121.396 120.200 -0.126 0.000 2.235 48 E HA 0.764 5.115 4.350 0.003 0.000 0.265 48 E C -1.436 175.048 176.600 -0.195 0.000 0.940 48 E CA -0.602 55.689 56.400 -0.181 0.000 0.819 48 E CB 2.178 31.863 29.700 -0.025 0.000 1.206 48 E HN 0.977 nan 8.360 nan 0.000 0.409 49 C N 2.522 121.619 119.300 -0.338 0.000 3.046 49 C HA 0.456 4.918 4.460 0.003 0.000 0.388 49 C C -1.847 173.034 174.990 -0.181 0.000 1.041 49 C CA -0.682 58.240 59.018 -0.159 0.000 1.241 49 C CB -0.087 27.583 27.740 -0.117 0.000 1.638 49 C HN 0.739 nan 8.230 nan 0.000 0.539 50 F N 5.309 125.356 119.950 0.162 0.000 2.411 50 F HA 0.604 5.133 4.527 0.004 0.000 0.352 50 F C 0.222 176.120 175.800 0.164 0.000 1.123 50 F CA -0.481 57.640 58.000 0.201 0.000 1.044 50 F CB 1.265 40.370 39.000 0.175 0.000 1.135 50 F HN 0.338 nan 8.300 nan 0.000 0.461 51 L N 4.908 126.360 121.223 0.382 0.000 2.276 51 L HA 0.364 4.706 4.340 0.003 0.000 0.286 51 L C -0.290 176.727 176.870 0.245 0.000 1.024 51 L CA -0.772 54.241 54.840 0.289 0.000 0.826 51 L CB 0.667 42.925 42.059 0.333 0.000 1.211 51 L HN 0.564 nan 8.230 nan 0.000 0.422 52 N N 5.279 124.089 118.700 0.184 0.000 2.441 52 N HA 0.140 4.882 4.740 0.003 0.000 0.251 52 N C -2.296 173.298 175.510 0.139 0.000 1.242 52 N CA -0.834 52.299 53.050 0.139 0.000 0.898 52 N CB 0.438 38.984 38.487 0.099 0.000 1.100 52 N HN 0.319 nan 8.380 nan 0.000 0.443 53 P HA 0.125 nan 4.420 nan 0.000 0.277 53 P C -0.848 176.510 177.300 0.097 0.000 1.240 53 P CA -0.222 62.945 63.100 0.112 0.000 0.798 53 P CB 0.808 32.566 31.700 0.097 0.000 0.979 54 Q N 2.371 122.227 119.800 0.094 0.000 2.849 54 Q HA 0.267 4.609 4.340 0.003 0.000 0.289 54 Q C 0.659 176.704 176.000 0.074 0.000 1.012 54 Q CA -0.485 55.370 55.803 0.087 0.000 0.899 54 Q CB 1.127 29.926 28.738 0.103 0.000 1.235 54 Q HN 0.425 nan 8.270 nan 0.000 0.457 55 M N -1.274 118.374 119.600 0.080 0.000 2.349 55 M HA 0.106 4.588 4.480 0.003 0.000 0.266 55 M C 1.135 177.505 176.300 0.117 0.000 1.076 55 M CA 1.314 56.672 55.300 0.097 0.000 1.126 55 M CB 0.080 32.760 32.600 0.134 0.000 1.392 55 M HN 0.614 nan 8.290 nan 0.000 0.440 56 G N -0.706 108.154 108.800 0.099 0.000 3.876 56 G HA2 -0.170 3.792 3.960 0.003 0.000 0.203 56 G HA3 -0.170 3.792 3.960 0.003 0.000 0.203 56 G C -0.156 174.789 174.900 0.076 0.000 1.162 56 G CA -0.256 44.902 45.100 0.096 0.000 0.903 56 G HN 0.287 nan 8.290 nan 0.000 0.390 57 N N 1.095 119.838 118.700 0.072 0.000 2.610 57 N HA -0.118 4.624 4.740 0.003 0.000 0.271 57 N C -1.246 174.292 175.510 0.047 0.000 1.146 57 N CA 1.144 54.225 53.050 0.051 0.000 0.711 57 N CB -0.575 37.935 38.487 0.038 0.000 0.883 57 N HN 0.441 nan 8.380 nan 0.000 0.548 58 P HA -0.188 nan 4.420 nan 0.000 0.215 58 P C 0.385 177.711 177.300 0.043 0.000 1.157 58 P CA 1.826 64.957 63.100 0.052 0.000 0.874 58 P CB 0.238 31.972 31.700 0.057 0.000 0.790 59 D N -2.522 117.904 120.400 0.043 0.000 2.652 59 D HA 0.024 4.666 4.640 0.003 0.000 0.285 59 D C 1.080 177.365 176.300 -0.025 0.000 1.173 59 D CA -0.693 53.323 54.000 0.026 0.000 0.981 59 D CB 0.101 40.947 40.800 0.076 0.000 1.440 59 D HN -0.031 nan 8.370 nan 0.000 0.485 60 E N -0.169 119.955 120.200 -0.128 0.000 2.209 60 E HA -0.250 4.102 4.350 0.003 0.000 0.196 60 E C 0.800 177.256 176.600 -0.241 0.000 0.993 60 E CA 1.294 57.562 56.400 -0.221 0.000 0.819 60 E CB -0.605 28.899 29.700 -0.325 0.000 0.745 60 E HN 0.557 nan 8.360 nan 0.000 0.477 61 H N 0.457 119.525 119.070 -0.003 0.000 2.551 61 H HA 0.193 4.751 4.556 0.003 0.000 0.266 61 H C 0.480 175.794 175.328 -0.023 0.000 0.977 61 H CA 0.513 56.554 56.048 -0.012 0.000 1.163 61 H CB 0.384 30.140 29.762 -0.010 0.000 1.381 61 H HN 0.321 nan 8.280 nan 0.000 0.581 62 Q N 1.009 120.847 119.800 0.063 0.000 2.324 62 Q HA 0.175 4.517 4.340 0.003 0.000 0.373 62 Q C -0.314 175.694 176.000 0.013 0.000 0.909 62 Q CA -0.210 55.609 55.803 0.027 0.000 1.135 62 Q CB 1.015 29.777 28.738 0.040 0.000 1.313 62 Q HN 0.160 nan 8.270 nan 0.000 0.417 63 K N -0.274 120.128 120.400 0.003 0.000 2.350 63 K HA 0.271 4.593 4.320 0.003 0.000 0.279 63 K C 0.943 177.549 176.600 0.009 0.000 1.027 63 K CA 0.708 57.000 56.287 0.008 0.000 0.969 63 K CB 0.837 33.337 32.500 -0.001 0.000 0.954 63 K HN 0.507 nan 8.250 nan 0.000 0.474 64 G N 1.818 110.637 108.800 0.031 0.000 2.199 64 G HA2 -0.257 3.704 3.960 0.003 0.000 0.254 64 G HA3 -0.257 3.704 3.960 0.003 0.000 0.254 64 G C -0.048 174.886 174.900 0.057 0.000 0.982 64 G CA -0.150 44.975 45.100 0.042 0.000 0.632 64 G HN 0.444 nan 8.290 nan 0.000 0.529 65 L N 1.115 122.369 121.223 0.052 0.000 2.319 65 L HA 0.737 5.079 4.340 0.003 0.000 0.267 65 L C 1.035 177.976 176.870 0.117 0.000 1.011 65 L CA -0.441 54.447 54.840 0.081 0.000 0.818 65 L CB 2.017 44.092 42.059 0.026 0.000 1.316 65 L HN 0.351 nan 8.230 nan 0.000 0.432 66 S N 0.484 116.289 115.700 0.175 0.000 2.707 66 S HA 0.376 4.848 4.470 0.003 0.000 0.276 66 S C -0.300 174.378 174.600 0.130 0.000 1.179 66 S CA -0.768 57.543 58.200 0.186 0.000 0.992 66 S CB 1.296 64.692 63.200 0.327 0.000 1.030 66 S HN 0.571 nan 8.310 nan 0.000 0.554 67 K N 0.995 121.465 120.400 0.117 0.000 2.355 67 K HA 0.161 4.483 4.320 0.003 0.000 0.270 67 K C 0.328 176.966 176.600 0.062 0.000 1.003 67 K CA -0.122 56.214 56.287 0.081 0.000 0.957 67 K CB 0.274 32.817 32.500 0.071 0.000 0.939 67 K HN 0.846 nan 8.250 nan 0.000 0.482 68 S N 3.381 119.104 115.700 0.038 0.000 2.554 68 S HA -0.032 4.440 4.470 0.003 0.000 0.290 68 S C 0.269 174.860 174.600 -0.016 0.000 1.309 68 S CA -0.381 57.821 58.200 0.003 0.000 1.047 68 S CB 0.133 63.334 63.200 0.002 0.000 0.828 68 S HN 0.462 nan 8.310 nan 0.000 0.509 69 L N 2.280 123.461 121.223 -0.070 0.000 2.334 69 L HA 0.594 4.935 4.340 0.003 0.000 0.277 69 L C 0.804 177.638 176.870 -0.059 0.000 1.075 69 L CA -0.694 54.101 54.840 -0.076 0.000 0.804 69 L CB 1.077 43.020 42.059 -0.193 0.000 1.174 69 L HN 0.966 nan 8.230 nan 0.000 0.438 70 A N 2.668 125.467 122.820 -0.035 0.000 2.271 70 A HA 0.882 5.204 4.320 0.003 0.000 0.288 70 A C -0.301 177.251 177.584 -0.053 0.000 1.094 70 A CA -0.113 51.899 52.037 -0.043 0.000 0.828 70 A CB 1.209 20.186 19.000 -0.038 0.000 1.091 70 A HN 0.817 nan 8.150 nan 0.000 0.493 71 A N -0.503 122.279 122.820 -0.062 0.000 2.587 71 A HA 0.690 5.011 4.320 0.003 0.000 0.293 71 A C -0.171 177.360 177.584 -0.088 0.000 1.087 71 A CA 0.063 52.058 52.037 -0.070 0.000 0.692 71 A CB 0.473 19.435 19.000 -0.063 0.000 1.291 71 A HN 1.265 nan 8.150 nan 0.000 0.407 72 E N -0.361 119.771 120.200 -0.113 0.000 3.070 72 E HA -0.144 4.208 4.350 0.003 0.000 0.285 72 E C -0.325 176.176 176.600 -0.165 0.000 0.972 72 E CA 0.683 57.003 56.400 -0.133 0.000 0.915 72 E CB -1.283 28.363 29.700 -0.089 0.000 1.466 72 E HN 0.508 nan 8.360 nan 0.000 0.432 73 K N 1.560 121.847 120.400 -0.189 0.000 2.326 73 K HA 0.151 4.473 4.320 0.003 0.000 0.275 73 K C 0.581 177.005 176.600 -0.294 0.000 1.018 73 K CA 0.168 56.337 56.287 -0.196 0.000 0.962 73 K CB 0.533 32.932 32.500 -0.169 0.000 0.953 73 K HN 0.201 nan 8.250 nan 0.000 0.475 74 Q N 1.583 121.256 119.800 -0.212 0.000 2.330 74 Q HA -0.005 4.337 4.340 0.003 0.000 0.279 74 Q C 0.869 176.748 176.000 -0.202 0.000 1.024 74 Q CA 0.097 55.781 55.803 -0.198 0.000 0.900 74 Q CB 0.261 28.950 28.738 -0.082 0.000 1.221 74 Q HN 0.457 nan 8.270 nan 0.000 0.396 75 F N 0.452 120.364 119.950 -0.063 0.000 2.202 75 F HA -0.229 4.300 4.527 0.003 0.000 0.301 75 F C 2.469 178.194 175.800 -0.125 0.000 1.082 75 F CA 1.539 59.487 58.000 -0.087 0.000 1.313 75 F CB -0.061 38.899 39.000 -0.067 0.000 1.024 75 F HN 0.617 nan 8.300 nan 0.000 0.495 76 T N -4.414 110.178 114.554 0.063 0.000 3.081 76 T HA 0.040 4.392 4.350 0.003 0.000 0.250 76 T C 0.316 174.986 174.700 -0.050 0.000 1.100 76 T CA 0.374 62.464 62.100 -0.017 0.000 1.038 76 T CB 0.035 68.901 68.868 -0.003 0.000 0.962 76 T HN 0.041 nan 8.240 nan 0.000 0.516 77 D N 1.199 121.563 120.400 -0.060 0.000 2.735 77 D HA 0.243 4.885 4.640 0.003 0.000 0.291 77 D C -1.690 174.552 176.300 -0.098 0.000 1.205 77 D CA -0.419 53.537 54.000 -0.073 0.000 0.777 77 D CB 0.281 41.047 40.800 -0.056 0.000 1.234 77 D HN 0.095 nan 8.370 nan 0.000 0.520 78 D N 0.192 120.517 120.400 -0.125 0.000 2.461 78 D HA 0.316 4.958 4.640 0.003 0.000 0.240 78 D C -0.971 175.223 176.300 -0.176 0.000 1.094 78 D CA -0.456 53.454 54.000 -0.151 0.000 0.868 78 D CB 0.942 41.637 40.800 -0.176 0.000 1.062 78 D HN -0.111 nan 8.370 nan 0.000 0.530 79 S N 5.443 121.063 115.700 -0.134 0.000 2.426 79 S HA 0.380 4.852 4.470 0.003 0.000 0.236 79 S C -2.308 172.236 174.600 -0.094 0.000 1.368 79 S CA -1.036 57.090 58.200 -0.124 0.000 1.154 79 S CB 1.137 64.290 63.200 -0.078 0.000 1.037 79 S HN 0.430 nan 8.310 nan 0.000 0.481 80 P HA 0.259 nan 4.420 nan 0.000 0.271 80 P C -0.739 176.566 177.300 0.008 0.000 1.218 80 P CA -0.386 62.690 63.100 -0.040 0.000 0.780 80 P CB 0.615 32.298 31.700 -0.028 0.000 0.901 81 D N 1.833 122.251 120.400 0.030 0.000 2.341 81 D HA 0.021 4.663 4.640 0.003 0.000 0.245 81 D C 1.290 177.634 176.300 0.074 0.000 1.106 81 D CA -0.323 53.704 54.000 0.045 0.000 0.905 81 D CB 1.037 41.861 40.800 0.040 0.000 1.202 81 D HN 0.298 nan 8.370 nan 0.000 0.426 82 K N 1.309 121.753 120.400 0.073 0.000 2.103 82 K HA -0.195 4.127 4.320 0.003 0.000 0.207 82 K C 0.990 177.643 176.600 0.088 0.000 1.048 82 K CA 1.409 57.746 56.287 0.084 0.000 0.930 82 K CB 0.133 32.672 32.500 0.065 0.000 0.716 82 K HN 0.307 nan 8.250 nan 0.000 0.444 83 E N 0.244 120.492 120.200 0.080 0.000 2.347 83 E HA -0.070 4.282 4.350 0.003 0.000 0.196 83 E C 1.741 178.410 176.600 0.115 0.000 1.008 83 E CA 0.625 57.077 56.400 0.086 0.000 0.852 83 E CB 0.098 29.840 29.700 0.069 0.000 0.783 83 E HN 0.377 nan 8.360 nan 0.000 0.505 84 Q N -0.332 119.541 119.800 0.121 0.000 2.389 84 Q HA 0.123 4.465 4.340 0.003 0.000 0.204 84 Q C -0.071 176.063 176.000 0.223 0.000 0.944 84 Q CA 0.319 56.219 55.803 0.162 0.000 0.908 84 Q CB 0.371 29.181 28.738 0.121 0.000 1.002 84 Q HN 0.247 nan 8.270 nan 0.000 0.493 85 L N 2.531 123.854 121.223 0.168 0.000 2.283 85 L HA 0.378 4.720 4.340 0.003 0.000 0.281 85 L C -2.357 174.563 176.870 0.084 0.000 1.033 85 L CA -2.188 52.737 54.840 0.141 0.000 0.848 85 L CB 0.782 42.931 42.059 0.150 0.000 1.226 85 L HN -0.217 nan 8.230 nan 0.000 0.429 86 P HA 0.017 nan 4.420 nan 0.000 0.266 86 P C -0.696 176.588 177.300 -0.027 0.000 1.195 86 P CA -0.105 62.970 63.100 -0.041 0.000 0.768 86 P CB 0.629 32.197 31.700 -0.219 0.000 0.838 87 C N 2.248 121.562 119.300 0.024 0.000 2.779 87 C HA 0.411 4.873 4.460 0.003 0.000 0.314 87 C C -0.191 174.859 174.990 0.099 0.000 1.231 87 C CA -0.523 58.553 59.018 0.097 0.000 1.652 87 C CB 0.588 28.419 27.740 0.151 0.000 2.198 87 C HN 0.502 nan 8.230 nan 0.000 0.483 88 Y N 1.279 121.657 120.300 0.131 0.000 2.597 88 Y HA 0.154 4.706 4.550 0.003 0.000 0.336 88 Y C 1.176 177.165 175.900 0.148 0.000 1.216 88 Y CA 1.035 59.218 58.100 0.139 0.000 1.463 88 Y CB 0.454 38.966 38.460 0.086 0.000 1.303 88 Y HN 0.606 nan 8.280 nan 0.000 0.576 89 S N 2.244 118.136 115.700 0.320 0.000 2.525 89 S HA 0.597 5.068 4.470 0.003 0.000 0.278 89 S C -0.901 173.850 174.600 0.252 0.000 1.234 89 S CA -0.743 57.609 58.200 0.254 0.000 1.058 89 S CB 1.446 64.788 63.200 0.236 0.000 0.983 89 S HN 0.466 nan 8.310 nan 0.000 0.495 90 V N 1.918 121.938 119.914 0.177 0.000 2.851 90 V HA 0.837 4.959 4.120 0.003 0.000 0.307 90 V C -1.478 174.658 176.094 0.070 0.000 1.129 90 V CA -0.439 61.940 62.300 0.132 0.000 0.932 90 V CB 1.783 33.690 31.823 0.139 0.000 1.024 90 V HN 1.031 nan 8.190 nan 0.000 0.426 91 A N 6.157 128.970 122.820 -0.012 0.000 2.398 91 A HA 0.809 5.131 4.320 0.003 0.000 0.301 91 A C -0.649 176.780 177.584 -0.259 0.000 1.041 91 A CA -0.794 51.186 52.037 -0.095 0.000 0.711 91 A CB 1.501 20.448 19.000 -0.088 0.000 1.240 91 A HN 0.949 nan 8.150 nan 0.000 0.420 92 R N 3.128 123.409 120.500 -0.365 0.000 2.216 92 R HA 0.513 4.855 4.340 0.003 0.000 0.332 92 R C -1.201 174.869 176.300 -0.383 0.000 1.056 92 R CA -0.272 55.425 56.100 -0.671 0.000 0.901 92 R CB 0.165 30.027 30.300 -0.731 0.000 1.039 92 R HN 0.672 nan 8.270 nan 0.000 0.456 93 I N 7.926 128.281 120.570 -0.358 0.000 2.312 93 I HA 0.294 4.465 4.170 0.003 0.000 0.290 93 I C -1.869 174.132 176.117 -0.193 0.000 1.008 93 I CA -2.515 58.646 61.300 -0.231 0.000 1.226 93 I CB 1.615 39.486 38.000 -0.215 0.000 1.371 93 I HN 0.438 nan 8.210 nan 0.000 0.468 94 P HA 0.213 nan 4.420 nan 0.000 0.271 94 P C -0.867 176.371 177.300 -0.102 0.000 1.216 94 P CA 0.008 63.050 63.100 -0.096 0.000 0.776 94 P CB 1.048 32.709 31.700 -0.066 0.000 0.881 95 L N 4.066 125.246 121.223 -0.072 0.000 2.322 95 L HA 0.506 4.848 4.340 0.003 0.000 0.269 95 L C -1.972 174.910 176.870 0.019 0.000 1.012 95 L CA -2.755 52.011 54.840 -0.125 0.000 0.815 95 L CB 1.309 43.231 42.059 -0.228 0.000 1.295 95 L HN 0.221 nan 8.230 nan 0.000 0.438 96 P HA -0.053 nan 4.420 nan 0.000 0.261 96 P C -0.899 176.595 177.300 0.323 0.000 1.183 96 P CA -0.003 63.207 63.100 0.183 0.000 0.761 96 P CB 0.190 32.026 31.700 0.228 0.000 0.785 97 N N 3.059 121.866 118.700 0.177 0.000 2.438 97 N HA -0.001 4.741 4.740 0.003 0.000 0.267 97 N C 0.887 176.460 175.510 0.105 0.000 1.222 97 N CA 0.132 53.260 53.050 0.131 0.000 0.930 97 N CB -0.244 38.286 38.487 0.071 0.000 1.083 97 N HN 0.295 nan 8.380 nan 0.000 0.476 98 I N 1.780 122.377 120.570 0.045 0.000 3.564 98 I HA -0.014 4.158 4.170 0.003 0.000 0.294 98 I C 0.717 176.802 176.117 -0.054 0.000 1.289 98 I CA -0.110 61.150 61.300 -0.067 0.000 1.325 98 I CB -0.811 37.036 38.000 -0.256 0.000 1.039 98 I HN 0.610 nan 8.210 nan 0.000 0.474 99 N N 2.527 121.217 118.700 -0.016 0.000 2.721 99 N HA -0.193 4.549 4.740 0.003 0.000 0.249 99 N C -0.269 175.222 175.510 -0.031 0.000 1.072 99 N CA 0.635 53.676 53.050 -0.015 0.000 0.710 99 N CB -0.686 37.796 38.487 -0.009 0.000 0.993 99 N HN 0.358 nan 8.380 nan 0.000 0.547 100 E N 0.781 120.956 120.200 -0.042 0.000 2.289 100 E HA 0.121 4.472 4.350 0.003 0.000 0.278 100 E C -0.140 176.442 176.600 -0.030 0.000 1.032 100 E CA -0.383 55.988 56.400 -0.048 0.000 0.854 100 E CB 0.448 30.107 29.700 -0.068 0.000 1.046 100 E HN 0.509 nan 8.360 nan 0.000 0.409 101 D N 1.654 122.038 120.400 -0.028 0.000 2.295 101 D HA 0.090 4.732 4.640 0.003 0.000 0.248 101 D C 0.451 176.738 176.300 -0.021 0.000 1.154 101 D CA -0.437 53.551 54.000 -0.020 0.000 0.857 101 D CB 0.676 41.466 40.800 -0.017 0.000 1.117 101 D HN 0.278 nan 8.370 nan 0.000 0.468 102 L N 2.361 123.574 121.223 -0.016 0.000 2.718 102 L HA 0.073 4.415 4.340 0.003 0.000 0.242 102 L C 1.416 178.278 176.870 -0.014 0.000 1.203 102 L CA 0.119 54.950 54.840 -0.016 0.000 1.011 102 L CB -0.992 41.060 42.059 -0.011 0.000 1.250 102 L HN 0.633 nan 8.230 nan 0.000 0.437 103 T N -5.000 109.546 114.554 -0.014 0.000 3.037 103 T HA 0.080 4.432 4.350 0.003 0.000 0.251 103 T C 0.817 175.508 174.700 -0.015 0.000 1.079 103 T CA -0.208 61.884 62.100 -0.013 0.000 1.067 103 T CB -0.170 68.692 68.868 -0.011 0.000 0.948 103 T HN 0.232 nan 8.240 nan 0.000 0.496 104 C N 1.827 121.116 119.300 -0.018 0.000 2.364 104 C HA 0.758 5.220 4.460 0.003 0.000 0.356 104 C C 2.225 177.202 174.990 -0.021 0.000 1.201 104 C CA -0.507 58.499 59.018 -0.020 0.000 2.227 104 C CB 0.780 28.506 27.740 -0.023 0.000 2.387 104 C HN 0.610 nan 8.230 nan 0.000 0.546 105 G N 1.376 110.163 108.800 -0.020 0.000 2.679 105 G HA2 -0.026 3.936 3.960 0.003 0.000 0.212 105 G HA3 -0.026 3.936 3.960 0.003 0.000 0.212 105 G C 0.301 175.186 174.900 -0.025 0.000 1.137 105 G CA 0.455 45.542 45.100 -0.021 0.000 0.787 105 G HN 0.779 nan 8.290 nan 0.000 0.534 106 N N 0.231 118.913 118.700 -0.029 0.000 2.461 106 N HA 0.488 5.230 4.740 0.003 0.000 0.284 106 N C -0.778 174.705 175.510 -0.045 0.000 1.049 106 N CA -0.356 52.672 53.050 -0.036 0.000 0.889 106 N CB 2.299 40.765 38.487 -0.035 0.000 1.365 106 N HN 0.323 nan 8.380 nan 0.000 0.499 107 I N -1.766 118.772 120.570 -0.054 0.000 3.174 107 I HA 0.606 4.778 4.170 0.003 0.000 0.313 107 I C -1.132 174.928 176.117 -0.095 0.000 1.155 107 I CA -1.082 60.176 61.300 -0.070 0.000 0.977 107 I CB 1.843 39.807 38.000 -0.061 0.000 1.248 107 I HN 0.091 nan 8.210 nan 0.000 0.453 108 L N 2.555 123.699 121.223 -0.131 0.000 2.325 108 L HA 0.633 4.975 4.340 0.003 0.000 0.279 108 L C -0.399 176.344 176.870 -0.212 0.000 1.054 108 L CA -0.424 54.301 54.840 -0.191 0.000 0.804 108 L CB 1.716 43.618 42.059 -0.261 0.000 1.200 108 L HN 0.627 nan 8.230 nan 0.000 0.436 109 M N 1.048 120.520 119.600 -0.214 0.000 2.518 109 M HA 0.376 4.858 4.480 0.003 0.000 0.300 109 M C -1.612 174.584 176.300 -0.174 0.000 1.175 109 M CA -0.371 54.835 55.300 -0.156 0.000 0.890 109 M CB 2.505 35.074 32.600 -0.052 0.000 1.710 109 M HN 0.379 nan 8.290 nan 0.000 0.453 110 W N 2.526 123.811 121.300 -0.025 0.000 2.253 110 W HA 0.238 4.899 4.660 0.002 0.000 0.322 110 W C 0.164 176.671 176.519 -0.019 0.000 1.342 110 W CA 0.029 57.357 57.345 -0.027 0.000 1.218 110 W CB 0.397 29.846 29.460 -0.018 0.000 1.205 110 W HN 0.439 nan 8.180 nan 0.000 0.551 111 E N 2.893 123.263 120.200 0.284 0.000 2.155 111 E HA 0.504 4.856 4.350 0.003 0.000 0.264 111 E C -0.774 175.924 176.600 0.163 0.000 0.886 111 E CA -0.756 55.742 56.400 0.162 0.000 0.752 111 E CB 1.052 30.804 29.700 0.088 0.000 1.133 111 E HN 0.491 nan 8.360 nan 0.000 0.414 112 A N 3.798 126.693 122.820 0.125 0.000 2.451 112 A HA 0.254 4.576 4.320 0.003 0.000 0.266 112 A C 0.901 178.550 177.584 0.108 0.000 1.119 112 A CA -0.153 51.945 52.037 0.103 0.000 0.786 112 A CB 0.351 19.399 19.000 0.081 0.000 1.061 112 A HN 0.596 nan 8.150 nan 0.000 0.503 113 V N 0.613 120.598 119.914 0.118 0.000 3.151 113 V HA 0.291 4.413 4.120 0.003 0.000 0.241 113 V C 0.743 176.900 176.094 0.105 0.000 1.173 113 V CA 1.213 63.586 62.300 0.120 0.000 1.154 113 V CB -0.773 31.146 31.823 0.160 0.000 0.898 113 V HN 1.072 nan 8.190 nan 0.000 0.473 114 T N -1.795 112.815 114.554 0.094 0.000 2.900 114 T HA 0.753 5.104 4.350 0.003 0.000 0.303 114 T C -1.283 173.453 174.700 0.059 0.000 1.142 114 T CA -0.407 61.735 62.100 0.070 0.000 1.007 114 T CB 2.254 71.148 68.868 0.044 0.000 1.156 114 T HN 0.615 nan 8.240 nan 0.000 0.490 115 V N 1.325 121.268 119.914 0.048 0.000 2.686 115 V HA 0.612 4.734 4.120 0.003 0.000 0.306 115 V C -1.291 174.763 176.094 -0.066 0.000 1.065 115 V CA -0.790 61.523 62.300 0.022 0.000 0.894 115 V CB 1.958 33.856 31.823 0.124 0.000 1.004 115 V HN 0.987 nan 8.190 nan 0.000 0.424 116 K N 3.478 123.818 120.400 -0.100 0.000 2.213 116 K HA 0.646 4.968 4.320 0.003 0.000 0.270 116 K C -0.668 175.782 176.600 -0.251 0.000 1.002 116 K CA -0.272 55.932 56.287 -0.138 0.000 0.868 116 K CB 1.837 34.309 32.500 -0.047 0.000 1.093 116 K HN 0.721 nan 8.250 nan 0.000 0.454 117 T N 1.922 116.246 114.554 -0.383 0.000 2.909 117 T HA 0.373 4.724 4.350 0.003 0.000 0.299 117 T C -1.854 172.609 174.700 -0.395 0.000 1.073 117 T CA -0.640 61.108 62.100 -0.585 0.000 0.999 117 T CB 1.488 69.661 68.868 -1.158 0.000 1.098 117 T HN 0.643 nan 8.240 nan 0.000 0.477 118 E N 2.289 122.307 120.200 -0.304 0.000 2.321 118 E HA 0.551 4.903 4.350 0.003 0.000 0.281 118 E C -1.562 174.977 176.600 -0.102 0.000 0.910 118 E CA -0.646 55.668 56.400 -0.144 0.000 0.770 118 E CB 1.718 31.394 29.700 -0.040 0.000 1.225 118 E HN 0.447 nan 8.360 nan 0.000 0.417 119 V N 5.278 125.144 119.914 -0.079 0.000 2.488 119 V HA 0.277 4.399 4.120 0.003 0.000 0.277 119 V C -0.008 176.100 176.094 0.023 0.000 1.046 119 V CA -0.394 61.898 62.300 -0.014 0.000 0.986 119 V CB 0.760 32.571 31.823 -0.021 0.000 0.989 119 V HN 0.595 nan 8.190 nan 0.000 0.475 120 I N 4.185 124.797 120.570 0.070 0.000 2.354 120 I HA 0.552 4.724 4.170 0.003 0.000 0.292 120 I C 1.035 177.175 176.117 0.038 0.000 0.989 120 I CA -0.068 61.275 61.300 0.072 0.000 1.188 120 I CB 0.440 38.524 38.000 0.140 0.000 1.342 120 I HN 0.887 nan 8.210 nan 0.000 0.457 121 G N 4.505 113.312 108.800 0.012 0.000 2.140 121 G HA2 -0.195 3.767 3.960 0.003 0.000 0.211 121 G HA3 -0.195 3.767 3.960 0.003 0.000 0.211 121 G C 0.682 175.585 174.900 0.005 0.000 1.013 121 G CA 0.157 45.258 45.100 0.001 0.000 0.705 121 G HN 0.690 nan 8.290 nan 0.000 0.508 122 V N -1.660 118.254 119.914 0.000 0.000 2.469 122 V HA -0.113 4.009 4.120 0.003 0.000 0.251 122 V C 2.751 178.843 176.094 -0.004 0.000 1.064 122 V CA 3.055 65.353 62.300 -0.004 0.000 1.066 122 V CB -1.311 30.495 31.823 -0.028 0.000 0.667 122 V HN 1.067 nan 8.190 nan 0.000 0.461 123 T N -1.656 112.894 114.554 -0.007 0.000 3.035 123 T HA 0.178 4.530 4.350 0.003 0.000 0.268 123 T C 1.969 176.669 174.700 -0.001 0.000 1.109 123 T CA 1.106 63.203 62.100 -0.005 0.000 1.119 123 T CB -0.409 68.456 68.868 -0.006 0.000 0.900 123 T HN 0.848 nan 8.240 nan 0.000 0.503 124 A N 1.932 124.750 122.820 -0.004 0.000 2.024 124 A HA 0.071 4.393 4.320 0.003 0.000 0.220 124 A C 2.276 179.852 177.584 -0.012 0.000 1.164 124 A CA 1.381 53.411 52.037 -0.011 0.000 0.643 124 A CB -0.876 18.114 19.000 -0.016 0.000 0.806 124 A HN 0.584 nan 8.150 nan 0.000 0.451 125 M N -0.634 118.969 119.600 0.004 0.000 2.659 125 M HA 0.126 4.608 4.480 0.003 0.000 0.243 125 M C 1.033 177.341 176.300 0.014 0.000 1.111 125 M CA 0.447 55.759 55.300 0.019 0.000 1.070 125 M CB -0.163 32.460 32.600 0.040 0.000 1.525 125 M HN 0.322 nan 8.290 nan 0.000 0.517 126 L N -0.060 121.166 121.223 0.005 0.000 2.599 126 L HA -0.010 4.332 4.340 0.003 0.000 0.230 126 L C 0.946 177.818 176.870 0.003 0.000 1.141 126 L CA -0.096 54.751 54.840 0.013 0.000 0.877 126 L CB -0.450 41.621 42.059 0.020 0.000 1.009 126 L HN 0.250 nan 8.230 nan 0.000 0.447 127 N N 1.211 119.879 118.700 -0.053 0.000 2.415 127 N HA 0.070 4.812 4.740 0.003 0.000 0.250 127 N C 0.137 175.525 175.510 -0.203 0.000 1.127 127 N CA 0.268 53.187 53.050 -0.218 0.000 0.945 127 N CB 0.609 38.920 38.487 -0.293 0.000 1.196 127 N HN 0.184 nan 8.380 nan 0.000 0.499 128 L N 3.412 124.551 121.223 -0.140 0.000 2.818 128 L HA 0.207 4.548 4.340 0.003 0.000 0.243 128 L C 0.496 177.361 176.870 -0.007 0.000 1.185 128 L CA -0.100 54.717 54.840 -0.038 0.000 0.988 128 L CB -0.298 41.774 42.059 0.021 0.000 1.292 128 L HN 0.629 nan 8.230 nan 0.000 0.519 129 H N -4.469 114.628 119.070 0.045 0.000 3.017 129 H HA 0.269 4.827 4.556 0.003 0.000 0.255 129 H C 0.741 176.097 175.328 0.046 0.000 0.990 129 H CA -0.271 55.795 56.048 0.030 0.000 1.205 129 H CB 0.100 29.871 29.762 0.015 0.000 1.460 129 H HN -0.035 nan 8.280 nan 0.000 0.478 130 S N 1.276 116.921 115.700 -0.090 0.000 2.400 130 S HA 0.408 4.880 4.470 0.003 0.000 0.295 130 S C 1.063 175.732 174.600 0.115 0.000 1.113 130 S CA 0.139 58.358 58.200 0.032 0.000 1.064 130 S CB 0.371 63.544 63.200 -0.045 0.000 0.990 130 S HN 0.910 nan 8.310 nan 0.000 0.502 131 G N 3.452 112.327 108.800 0.124 0.000 2.233 131 G HA2 -0.300 3.662 3.960 0.003 0.000 0.270 131 G HA3 -0.300 3.662 3.960 0.003 0.000 0.270 131 G C 0.348 175.366 174.900 0.197 0.000 1.011 131 G CA 0.666 45.866 45.100 0.167 0.000 0.762 131 G HN 0.840 nan 8.290 nan 0.000 0.511 132 T N -3.046 111.575 114.554 0.112 0.000 2.788 132 T HA 0.600 4.952 4.350 0.003 0.000 0.280 132 T C 0.102 174.752 174.700 -0.083 0.000 0.984 132 T CA 0.079 62.162 62.100 -0.028 0.000 0.972 132 T CB 1.924 70.788 68.868 -0.007 0.000 1.039 132 T HN 0.500 nan 8.240 nan 0.000 0.530 133 Q N 0.883 120.594 119.800 -0.149 0.000 2.333 133 Q HA 0.290 4.631 4.340 0.003 0.000 0.265 133 Q C -0.327 175.615 176.000 -0.097 0.000 0.989 133 Q CA -0.963 54.771 55.803 -0.115 0.000 0.842 133 Q CB 0.919 29.574 28.738 -0.138 0.000 1.262 133 Q HN 0.763 nan 8.270 nan 0.000 0.451 134 K N 1.945 122.295 120.400 -0.083 0.000 2.469 134 K HA 0.008 4.330 4.320 0.003 0.000 0.274 134 K C 0.630 177.174 176.600 -0.094 0.000 0.983 134 K CA 0.627 56.851 56.287 -0.106 0.000 0.974 134 K CB 0.510 32.936 32.500 -0.123 0.000 0.913 134 K HN 0.703 nan 8.250 nan 0.000 0.493 135 T N -1.529 112.962 114.554 -0.105 0.000 2.985 135 T HA -0.100 4.252 4.350 0.003 0.000 0.266 135 T C 0.627 175.382 174.700 0.091 0.000 1.076 135 T CA 0.769 62.871 62.100 0.004 0.000 1.135 135 T CB -0.661 68.261 68.868 0.091 0.000 0.890 135 T HN 0.915 nan 8.240 nan 0.000 0.480 136 H N -1.157 117.904 119.070 -0.015 0.000 2.950 136 H HA 0.523 5.081 4.556 0.003 0.000 0.307 136 H C -1.489 173.834 175.328 -0.009 0.000 1.403 136 H CA -1.028 55.013 56.048 -0.012 0.000 1.145 136 H CB 0.846 30.602 29.762 -0.010 0.000 1.844 136 H HN 0.076 nan 8.280 nan 0.000 0.515 137 E N 1.022 121.277 120.200 0.092 0.000 2.493 137 E HA 0.023 4.375 4.350 0.003 0.000 0.255 137 E C 0.002 176.617 176.600 0.024 0.000 0.999 137 E CA 0.880 57.299 56.400 0.032 0.000 0.934 137 E CB -0.099 29.635 29.700 0.057 0.000 0.940 137 E HN 0.662 nan 8.360 nan 0.000 0.473 138 N N 1.630 120.297 118.700 -0.055 0.000 2.965 138 N HA -0.139 4.603 4.740 0.003 0.000 0.232 138 N C 0.080 175.500 175.510 -0.150 0.000 0.913 138 N CA 1.293 54.313 53.050 -0.051 0.000 0.981 138 N CB -1.642 36.862 38.487 0.028 0.000 1.077 138 N HN 0.526 nan 8.380 nan 0.000 0.589 139 G N -0.506 108.019 108.800 -0.458 0.000 2.528 139 G HA2 0.694 4.656 3.960 0.003 0.000 0.289 139 G HA3 0.694 4.656 3.960 0.003 0.000 0.289 139 G C 0.339 175.044 174.900 -0.325 0.000 1.192 139 G CA 0.258 44.924 45.100 -0.723 0.000 0.921 139 G HN 0.404 nan 8.290 nan 0.000 0.512 140 A N -0.487 122.222 122.820 -0.186 0.000 2.327 140 A HA 0.667 4.989 4.320 0.003 0.000 0.255 140 A C 1.139 178.677 177.584 -0.077 0.000 1.099 140 A CA 0.329 52.321 52.037 -0.075 0.000 0.801 140 A CB -0.142 18.851 19.000 -0.011 0.000 1.062 140 A HN 1.433 nan 8.150 nan 0.000 0.496 141 G N -0.354 108.426 108.800 -0.033 0.000 2.554 141 G HA2 0.379 4.341 3.960 0.003 0.000 0.238 141 G HA3 0.379 4.341 3.960 0.003 0.000 0.238 141 G C 0.123 174.998 174.900 -0.042 0.000 1.259 141 G CA -0.344 44.732 45.100 -0.040 0.000 0.843 141 G HN 0.858 nan 8.290 nan 0.000 0.582 142 K N 2.136 122.493 120.400 -0.072 0.000 2.339 142 K HA 0.248 4.570 4.320 0.003 0.000 0.286 142 K C -2.076 174.490 176.600 -0.056 0.000 1.050 142 K CA -1.178 55.069 56.287 -0.067 0.000 0.956 142 K CB 0.601 33.040 32.500 -0.101 0.000 0.990 142 K HN 0.160 nan 8.250 nan 0.000 0.475 143 P HA 0.054 nan 4.420 nan 0.000 0.272 143 P C -0.346 176.968 177.300 0.024 0.000 1.223 143 P CA -0.218 62.893 63.100 0.018 0.000 0.784 143 P CB 0.470 32.184 31.700 0.022 0.000 0.923 144 I N 2.035 122.653 120.570 0.080 0.000 2.710 144 I HA 0.031 4.202 4.170 0.003 0.000 0.286 144 I C 1.073 177.233 176.117 0.072 0.000 1.181 144 I CA 1.044 62.406 61.300 0.103 0.000 1.430 144 I CB -0.216 37.883 38.000 0.166 0.000 1.367 144 I HN 0.482 nan 8.210 nan 0.000 0.577 145 Q N 4.893 124.729 119.800 0.060 0.000 2.874 145 Q HA 0.671 5.012 4.340 0.003 0.000 0.303 145 Q C -0.502 175.529 176.000 0.052 0.000 0.876 145 Q CA -0.618 55.218 55.803 0.054 0.000 0.765 145 Q CB 1.869 30.623 28.738 0.027 0.000 1.478 145 Q HN 0.845 nan 8.270 nan 0.000 0.434 146 G N 0.463 109.296 108.800 0.056 0.000 2.384 146 G HA2 -0.083 3.879 3.960 0.003 0.000 0.204 146 G HA3 -0.083 3.879 3.960 0.003 0.000 0.204 146 G C -0.902 174.060 174.900 0.104 0.000 1.237 146 G CA -0.452 44.684 45.100 0.060 0.000 1.060 146 G HN 0.875 nan 8.290 nan 0.000 0.514 147 S N 0.997 116.791 115.700 0.157 0.000 2.558 147 S HA 0.434 4.906 4.470 0.003 0.000 0.293 147 S C 0.477 175.213 174.600 0.227 0.000 1.292 147 S CA 0.970 59.270 58.200 0.166 0.000 1.063 147 S CB 0.344 63.751 63.200 0.345 0.000 0.831 147 S HN 1.288 nan 8.310 nan 0.000 0.499 148 N N 0.235 118.954 118.700 0.031 0.000 2.416 148 N HA 0.685 5.427 4.740 0.003 0.000 0.276 148 N C -1.656 173.900 175.510 0.078 0.000 1.261 148 N CA -0.943 52.145 53.050 0.063 0.000 0.790 148 N CB 0.861 39.421 38.487 0.122 0.000 1.554 148 N HN 0.424 nan 8.380 nan 0.000 0.481 149 F N 0.762 120.598 119.950 -0.191 0.000 2.730 149 F HA 0.413 4.942 4.527 0.003 0.000 0.335 149 F C -1.575 174.093 175.800 -0.220 0.000 1.212 149 F CA -0.374 57.580 58.000 -0.077 0.000 1.016 149 F CB 1.169 40.160 39.000 -0.016 0.000 1.290 149 F HN 0.552 nan 8.300 nan 0.000 0.495 150 H N 6.904 125.795 119.070 -0.298 0.000 2.539 150 H HA 0.481 5.039 4.556 0.003 0.000 0.332 150 H C -1.546 173.624 175.328 -0.263 0.000 1.031 150 H CA -0.460 55.467 56.048 -0.202 0.000 1.206 150 H CB 2.213 31.959 29.762 -0.026 0.000 1.446 150 H HN 0.668 nan 8.280 nan 0.000 0.496 151 F N 5.217 125.033 119.950 -0.225 0.000 2.608 151 F HA 0.465 4.995 4.527 0.004 0.000 0.309 151 F C -2.038 173.917 175.800 0.257 0.000 1.103 151 F CA -1.021 56.911 58.000 -0.113 0.000 0.954 151 F CB 1.510 40.272 39.000 -0.397 0.000 1.267 151 F HN 0.407 nan 8.300 nan 0.000 0.444 152 F N 3.190 122.699 119.950 -0.734 0.000 2.645 152 F HA 0.975 5.503 4.527 0.002 0.000 0.310 152 F C -1.686 173.798 175.800 -0.527 0.000 1.102 152 F CA -0.944 56.799 58.000 -0.427 0.000 0.952 152 F CB 1.431 40.412 39.000 -0.032 0.000 1.326 152 F HN 0.759 nan 8.300 nan 0.000 0.456 153 A N 1.864 124.632 122.820 -0.086 0.000 2.520 153 A HA 0.789 5.111 4.320 0.003 0.000 0.298 153 A C -2.148 175.537 177.584 0.169 0.000 1.051 153 A CA -0.824 51.176 52.037 -0.062 0.000 0.690 153 A CB 1.747 20.736 19.000 -0.019 0.000 1.281 153 A HN 1.018 nan 8.150 nan 0.000 0.402 154 V N 1.004 121.016 119.914 0.164 0.000 2.588 154 V HA 0.887 5.009 4.120 0.003 0.000 0.304 154 V C 0.503 176.650 176.094 0.088 0.000 1.042 154 V CA 0.270 62.647 62.300 0.130 0.000 0.877 154 V CB 1.720 33.663 31.823 0.200 0.000 0.996 154 V HN 1.593 nan 8.190 nan 0.000 0.425 155 G N 1.967 110.813 108.800 0.076 0.000 2.677 155 G HA2 0.540 4.502 3.960 0.003 0.000 0.291 155 G HA3 0.540 4.502 3.960 0.003 0.000 0.291 155 G C 0.287 175.247 174.900 0.101 0.000 1.435 155 G CA 0.060 45.201 45.100 0.069 0.000 0.826 155 G HN 0.922 nan 8.290 nan 0.000 0.491 156 G N -1.083 107.766 108.800 0.082 0.000 3.233 156 G HA2 0.472 4.433 3.960 0.003 0.000 0.227 156 G HA3 0.472 4.433 3.960 0.003 0.000 0.227 156 G C 0.237 175.205 174.900 0.113 0.000 1.175 156 G CA 0.144 45.309 45.100 0.109 0.000 0.781 156 G HN 0.601 nan 8.290 nan 0.000 0.542 157 E N -0.501 119.720 120.200 0.034 0.000 2.449 157 E HA 0.311 4.663 4.350 0.003 0.000 0.278 157 E C -3.032 173.233 176.600 -0.559 0.000 0.992 157 E CA -2.394 53.899 56.400 -0.179 0.000 0.807 157 E CB 1.626 31.232 29.700 -0.156 0.000 1.350 157 E HN -0.164 nan 8.360 nan 0.000 0.462 158 P HA -0.011 nan 4.420 nan 0.000 0.266 158 P C -0.626 176.398 177.300 -0.459 0.000 1.195 158 P CA -0.355 62.165 63.100 -0.967 0.000 0.768 158 P CB 0.319 31.535 31.700 -0.807 0.000 0.838 159 L N 3.191 124.212 121.223 -0.338 0.000 2.559 159 L HA 0.009 4.351 4.340 0.003 0.000 0.274 159 L C 0.189 176.858 176.870 -0.335 0.000 1.205 159 L CA 0.742 55.432 54.840 -0.251 0.000 0.907 159 L CB -0.449 41.503 42.059 -0.179 0.000 1.153 159 L HN 0.340 nan 8.230 nan 0.000 0.490 160 E N 5.525 125.569 120.200 -0.260 0.000 2.283 160 E HA 0.455 4.807 4.350 0.003 0.000 0.278 160 E C -0.952 175.479 176.600 -0.283 0.000 1.027 160 E CA -0.293 55.952 56.400 -0.259 0.000 0.843 160 E CB 1.056 30.660 29.700 -0.161 0.000 1.062 160 E HN 0.559 nan 8.360 nan 0.000 0.401 161 L N 2.376 123.419 121.223 -0.301 0.000 2.341 161 L HA 0.434 4.776 4.340 0.003 0.000 0.267 161 L C -0.472 176.411 176.870 0.022 0.000 1.009 161 L CA -1.038 53.661 54.840 -0.235 0.000 0.819 161 L CB 1.795 43.576 42.059 -0.464 0.000 1.323 161 L HN 0.419 nan 8.230 nan 0.000 0.425 162 Q N 0.743 120.628 119.800 0.141 0.000 2.337 162 Q HA 0.621 4.963 4.340 0.003 0.000 0.266 162 Q C -0.568 175.595 176.000 0.273 0.000 1.023 162 Q CA -0.398 55.535 55.803 0.217 0.000 0.829 162 Q CB 2.227 31.011 28.738 0.077 0.000 1.306 162 Q HN 0.688 nan 8.270 nan 0.000 0.449 163 G N 1.824 110.714 108.800 0.148 0.000 2.338 163 G HA2 0.590 4.551 3.960 0.003 0.000 0.298 163 G HA3 0.590 4.551 3.960 0.003 0.000 0.298 163 G C -1.199 173.555 174.900 -0.244 0.000 1.140 163 G CA -0.368 44.473 45.100 -0.430 0.000 0.860 163 G HN 0.501 nan 8.290 nan 0.000 0.470 164 V N 3.197 122.925 119.914 -0.310 0.000 2.733 164 V HA 0.468 4.590 4.120 0.003 0.000 0.306 164 V C -0.250 175.712 176.094 -0.220 0.000 1.084 164 V CA -0.646 61.541 62.300 -0.188 0.000 0.905 164 V CB 1.711 33.462 31.823 -0.120 0.000 1.010 164 V HN 0.662 nan 8.190 nan 0.000 0.424 165 L N 2.626 123.766 121.223 -0.137 0.000 2.342 165 L HA 0.688 5.029 4.340 0.003 0.000 0.271 165 L C 1.301 178.167 176.870 -0.006 0.000 1.008 165 L CA -0.546 54.250 54.840 -0.073 0.000 0.818 165 L CB 2.006 44.057 42.059 -0.014 0.000 1.296 165 L HN 0.749 nan 8.230 nan 0.000 0.427 166 A N 1.906 124.738 122.820 0.020 0.000 1.929 166 A HA -0.049 4.272 4.320 0.003 0.000 0.216 166 A C 0.773 178.423 177.584 0.110 0.000 1.176 166 A CA 1.217 53.285 52.037 0.052 0.000 0.628 166 A CB -0.252 18.783 19.000 0.058 0.000 0.816 166 A HN 0.714 nan 8.150 nan 0.000 0.444 167 N N -0.941 117.836 118.700 0.128 0.000 2.540 167 N HA 0.287 5.028 4.740 0.003 0.000 0.275 167 N C -0.054 175.523 175.510 0.112 0.000 1.053 167 N CA -0.780 52.360 53.050 0.150 0.000 0.876 167 N CB 0.895 39.493 38.487 0.185 0.000 1.284 167 N HN 0.278 nan 8.380 nan 0.000 0.518 168 Y N 2.702 123.017 120.300 0.024 0.000 2.571 168 Y HA 0.254 4.806 4.550 0.003 0.000 0.294 168 Y C 1.042 176.958 175.900 0.027 0.000 1.141 168 Y CA 0.708 58.819 58.100 0.019 0.000 1.308 168 Y CB 0.070 38.534 38.460 0.007 0.000 1.002 168 Y HN 0.395 nan 8.280 nan 0.000 0.551 169 R N 0.313 120.477 120.500 -0.561 0.000 2.317 169 R HA 0.141 4.483 4.340 0.003 0.000 0.208 169 R C 0.152 176.309 176.300 -0.240 0.000 0.914 169 R CA 0.239 56.051 56.100 -0.481 0.000 1.060 169 R CB -0.021 29.967 30.300 -0.519 0.000 1.015 169 R HN 0.138 nan 8.270 nan 0.000 0.498 170 T N 2.119 116.548 114.554 -0.208 0.000 2.871 170 T HA 0.002 4.354 4.350 0.003 0.000 0.296 170 T C 0.108 174.572 174.700 -0.393 0.000 0.998 170 T CA 0.535 62.421 62.100 -0.356 0.000 1.162 170 T CB 0.521 69.040 68.868 -0.582 0.000 0.947 170 T HN 0.055 nan 8.240 nan 0.000 0.536 171 K N 3.781 123.976 120.400 -0.343 0.000 2.206 171 K HA 0.220 4.542 4.320 0.003 0.000 0.268 171 K C -0.670 175.798 176.600 -0.220 0.000 1.111 171 K CA -0.308 55.859 56.287 -0.199 0.000 0.955 171 K CB 0.230 32.657 32.500 -0.121 0.000 1.406 171 K HN 0.522 nan 8.250 nan 0.000 0.427 172 Y N 3.133 123.416 120.300 -0.028 0.000 2.336 172 Y HA 0.097 4.649 4.550 0.003 0.000 0.331 172 Y C -1.422 174.472 175.900 -0.010 0.000 1.211 172 Y CA -2.063 56.026 58.100 -0.019 0.000 1.346 172 Y CB 0.007 38.453 38.460 -0.023 0.000 1.271 172 Y HN 0.494 nan 8.280 nan 0.000 0.538 173 P HA 0.033 nan 4.420 nan 0.000 0.269 173 P C -0.002 177.343 177.300 0.074 0.000 1.215 173 P CA 0.102 63.254 63.100 0.086 0.000 0.780 173 P CB 1.044 32.792 31.700 0.082 0.000 0.898 174 A N 2.496 125.343 122.820 0.045 0.000 1.940 174 A HA -0.215 4.107 4.320 0.003 0.000 0.219 174 A C 1.708 179.304 177.584 0.019 0.000 1.176 174 A CA 1.523 53.578 52.037 0.031 0.000 0.631 174 A CB -0.983 18.030 19.000 0.022 0.000 0.814 174 A HN 0.682 nan 8.150 nan 0.000 0.446 175 Q N 0.447 120.260 119.800 0.021 0.000 2.244 175 Q HA 0.126 4.468 4.340 0.003 0.000 0.239 175 Q C -0.379 175.619 176.000 -0.003 0.000 0.890 175 Q CA 0.350 56.158 55.803 0.008 0.000 0.964 175 Q CB -0.109 28.639 28.738 0.016 0.000 1.076 175 Q HN 0.723 nan 8.270 nan 0.000 0.447 176 T N -3.772 110.777 114.554 -0.009 0.000 2.906 176 T HA 0.538 4.890 4.350 0.003 0.000 0.295 176 T C -0.259 174.373 174.700 -0.113 0.000 1.061 176 T CA -0.773 61.299 62.100 -0.047 0.000 1.000 176 T CB 1.920 70.794 68.868 0.010 0.000 1.103 176 T HN -0.130 nan 8.240 nan 0.000 0.486 177 V N 3.445 123.202 119.914 -0.262 0.000 2.348 177 V HA 0.618 4.740 4.120 0.003 0.000 0.270 177 V C 0.709 176.821 176.094 0.030 0.000 1.037 177 V CA -0.357 61.757 62.300 -0.310 0.000 0.872 177 V CB 0.328 31.592 31.823 -0.931 0.000 1.002 177 V HN 1.261 nan 8.190 nan 0.000 0.464 178 T N 3.392 118.004 114.554 0.097 0.000 2.901 178 T HA 0.646 4.997 4.350 0.003 0.000 0.293 178 T C -3.072 171.658 174.700 0.050 0.000 1.084 178 T CA -2.569 59.542 62.100 0.018 0.000 1.008 178 T CB 1.986 70.589 68.868 -0.443 0.000 1.170 178 T HN 0.308 nan 8.240 nan 0.000 0.509 179 P HA 0.091 nan 4.420 nan 0.000 0.258 179 P C -0.282 176.956 177.300 -0.103 0.000 1.172 179 P CA 0.043 62.900 63.100 -0.406 0.000 0.762 179 P CB 0.238 31.211 31.700 -1.212 0.000 0.764 180 K N 3.528 124.009 120.400 0.135 0.000 2.350 180 K HA 0.065 4.387 4.320 0.003 0.000 0.279 180 K C 0.461 177.180 176.600 0.199 0.000 1.027 180 K CA -0.042 56.334 56.287 0.148 0.000 0.969 180 K CB -0.053 32.537 32.500 0.151 0.000 0.954 180 K HN 0.496 nan 8.250 nan 0.000 0.474 181 N N 0.023 118.808 118.700 0.143 0.000 2.725 181 N HA -0.232 4.510 4.740 0.003 0.000 0.251 181 N C -0.597 175.044 175.510 0.219 0.000 1.031 181 N CA 0.306 53.444 53.050 0.147 0.000 0.720 181 N CB -0.832 37.722 38.487 0.112 0.000 0.930 181 N HN 0.723 nan 8.380 nan 0.000 0.543 182 A N 0.584 123.529 122.820 0.209 0.000 2.565 182 A HA 0.388 4.710 4.320 0.003 0.000 0.237 182 A C 1.108 178.859 177.584 0.279 0.000 1.053 182 A CA 1.048 53.236 52.037 0.252 0.000 0.755 182 A CB 0.257 19.344 19.000 0.146 0.000 0.980 182 A HN 0.466 nan 8.150 nan 0.000 0.506 183 T N -1.461 113.226 114.554 0.222 0.000 2.773 183 T HA 0.431 4.783 4.350 0.003 0.000 0.278 183 T C 0.994 175.459 174.700 -0.392 0.000 1.011 183 T CA 0.027 62.150 62.100 0.038 0.000 1.014 183 T CB 0.639 69.493 68.868 -0.025 0.000 1.293 183 T HN 0.506 nan 8.240 nan 0.000 0.554 184 V N 1.202 120.726 119.914 -0.650 0.000 2.370 184 V HA -0.174 3.948 4.120 0.003 0.000 0.252 184 V C 2.051 177.855 176.094 -0.483 0.000 1.068 184 V CA 2.428 64.203 62.300 -0.875 0.000 1.061 184 V CB -0.688 30.865 31.823 -0.449 0.000 0.656 184 V HN 0.869 nan 8.190 nan 0.000 0.455 185 D N -0.835 119.408 120.400 -0.261 0.000 2.355 185 D HA -0.016 4.626 4.640 0.003 0.000 0.218 185 D C 2.146 178.397 176.300 -0.082 0.000 1.004 185 D CA 0.684 54.595 54.000 -0.148 0.000 0.880 185 D CB 0.175 40.908 40.800 -0.112 0.000 0.911 185 D HN 0.394 nan 8.370 nan 0.000 0.528 186 S N 0.576 116.252 115.700 -0.041 0.000 2.555 186 S HA -0.075 4.396 4.470 0.003 0.000 0.230 186 S C 1.698 176.308 174.600 0.015 0.000 0.978 186 S CA 0.483 58.734 58.200 0.084 0.000 0.934 186 S CB 0.094 63.408 63.200 0.191 0.000 0.766 186 S HN 0.359 nan 8.310 nan 0.000 0.533 187 Q N 0.351 120.137 119.800 -0.024 0.000 2.424 187 Q HA 0.041 4.383 4.340 0.003 0.000 0.204 187 Q C 1.604 177.584 176.000 -0.035 0.000 0.933 187 Q CA 0.330 56.123 55.803 -0.016 0.000 0.929 187 Q CB 0.255 28.991 28.738 -0.004 0.000 1.037 187 Q HN 0.731 nan 8.270 nan 0.000 0.511 188 Q N -1.034 118.740 119.800 -0.042 0.000 3.079 188 Q HA 0.345 4.687 4.340 0.003 0.000 0.206 188 Q C -0.389 175.593 176.000 -0.029 0.000 1.168 188 Q CA -0.750 55.031 55.803 -0.038 0.000 0.338 188 Q CB 0.273 28.985 28.738 -0.043 0.000 5.762 188 Q HN -0.035 nan 8.270 nan 0.000 0.302 189 M N 2.184 121.764 119.600 -0.033 0.000 2.077 189 M HA 0.297 4.779 4.480 0.003 0.000 0.348 189 M C -1.371 174.902 176.300 -0.045 0.000 1.252 189 M CA 0.021 55.304 55.300 -0.029 0.000 1.096 189 M CB 0.097 32.680 32.600 -0.028 0.000 1.568 189 M HN 0.601 nan 8.290 nan 0.000 0.456 190 N N 1.746 120.422 118.700 -0.041 0.000 2.573 190 N HA 0.206 4.948 4.740 0.003 0.000 0.262 190 N C 0.404 175.810 175.510 -0.174 0.000 1.029 190 N CA -0.121 52.845 53.050 -0.139 0.000 0.882 190 N CB 0.955 39.311 38.487 -0.218 0.000 1.204 190 N HN 0.746 nan 8.380 nan 0.000 0.519 191 T N -0.310 114.167 114.554 -0.129 0.000 3.113 191 T HA -0.053 4.299 4.350 0.003 0.000 0.263 191 T C 0.805 175.449 174.700 -0.093 0.000 1.143 191 T CA 0.698 62.751 62.100 -0.078 0.000 1.090 191 T CB 0.017 68.853 68.868 -0.053 0.000 0.922 191 T HN 0.374 nan 8.240 nan 0.000 0.521 192 D N 1.198 121.477 120.400 -0.202 0.000 2.224 192 D HA -0.061 4.581 4.640 0.003 0.000 0.205 192 D C 0.575 176.842 176.300 -0.054 0.000 0.965 192 D CA 0.833 54.734 54.000 -0.164 0.000 0.852 192 D CB -0.319 40.340 40.800 -0.234 0.000 0.947 192 D HN 0.516 nan 8.370 nan 0.000 0.494 193 H N 1.719 120.825 119.070 0.060 0.000 3.220 193 H HA 0.149 4.706 4.556 0.003 0.000 0.225 193 H C 0.174 175.652 175.328 0.249 0.000 1.869 193 H CA 0.268 56.397 56.048 0.134 0.000 1.428 193 H CB -0.500 29.258 29.762 -0.007 0.000 1.792 193 H HN -0.136 nan 8.280 nan 0.000 0.595 194 K N 1.302 121.869 120.400 0.279 0.000 2.182 194 K HA 0.764 5.086 4.320 0.003 0.000 0.262 194 K C 0.067 176.723 176.600 0.092 0.000 0.957 194 K CA -0.645 55.743 56.287 0.168 0.000 0.842 194 K CB 2.846 35.381 32.500 0.058 0.000 1.099 194 K HN 0.453 nan 8.250 nan 0.000 0.438 195 A N 1.168 123.928 122.820 -0.099 0.000 2.567 195 A HA 0.757 5.079 4.320 0.003 0.000 0.289 195 A C -1.143 176.187 177.584 -0.423 0.000 1.177 195 A CA -0.693 51.147 52.037 -0.328 0.000 0.694 195 A CB 1.321 19.865 19.000 -0.760 0.000 1.292 195 A HN 0.417 nan 8.150 nan 0.000 0.425 196 V N -1.994 117.623 119.914 -0.495 0.000 2.876 196 V HA 0.746 4.867 4.120 0.003 0.000 0.312 196 V C -0.678 174.919 176.094 -0.827 0.000 1.085 196 V CA -0.770 61.206 62.300 -0.540 0.000 0.945 196 V CB 1.544 33.153 31.823 -0.357 0.000 1.017 196 V HN 1.159 nan 8.190 nan 0.000 0.428 197 L N 4.656 125.398 121.223 -0.802 0.000 2.395 197 L HA 0.458 4.800 4.340 0.003 0.000 0.268 197 L C 0.682 177.304 176.870 -0.414 0.000 1.223 197 L CA 0.651 54.997 54.840 -0.823 0.000 1.093 197 L CB -0.571 41.124 42.059 -0.606 0.000 1.349 197 L HN 0.949 nan 8.230 nan 0.000 0.427 198 D N 1.273 121.504 120.400 -0.283 0.000 2.441 198 D HA 0.088 4.729 4.640 0.003 0.000 0.210 198 D C -0.101 176.259 176.300 0.099 0.000 1.102 198 D CA 0.160 54.134 54.000 -0.043 0.000 0.840 198 D CB 0.206 40.978 40.800 -0.047 0.000 0.990 198 D HN 0.347 nan 8.370 nan 0.000 0.505 199 K N 0.320 120.820 120.400 0.167 0.000 2.482 199 K HA 0.301 4.622 4.320 0.003 0.000 0.251 199 K C -1.594 175.127 176.600 0.201 0.000 0.936 199 K CA -0.809 55.590 56.287 0.186 0.000 0.791 199 K CB 2.450 35.058 32.500 0.179 0.000 1.213 199 K HN -0.158 nan 8.250 nan 0.000 0.428 200 D N 1.574 122.060 120.400 0.144 0.000 2.345 200 D HA 0.011 4.653 4.640 0.003 0.000 0.247 200 D C 0.279 176.661 176.300 0.136 0.000 1.108 200 D CA 0.640 54.726 54.000 0.144 0.000 0.894 200 D CB 0.451 41.318 40.800 0.111 0.000 1.203 200 D HN 0.663 nan 8.370 nan 0.000 0.430 201 N N 1.815 120.606 118.700 0.152 0.000 2.740 201 N HA -0.311 4.431 4.740 0.003 0.000 0.248 201 N C -0.324 175.245 175.510 0.098 0.000 1.062 201 N CA 0.439 53.562 53.050 0.122 0.000 0.704 201 N CB -0.739 37.802 38.487 0.091 0.000 0.968 201 N HN 0.422 nan 8.380 nan 0.000 0.547 202 A N -0.546 122.347 122.820 0.122 0.000 1.937 202 A HA 0.214 4.536 4.320 0.003 0.000 0.198 202 A C -0.154 177.374 177.584 -0.093 0.000 1.635 202 A CA 0.096 52.124 52.037 -0.015 0.000 1.111 202 A CB 0.217 19.161 19.000 -0.093 0.000 1.165 202 A HN 0.292 nan 8.150 nan 0.000 0.460 203 Y N 1.536 121.876 120.300 0.067 0.000 2.454 203 Y HA 0.433 4.985 4.550 0.004 0.000 0.345 203 Y C -2.606 173.471 175.900 0.295 0.000 0.970 203 Y CA -2.949 55.221 58.100 0.116 0.000 1.204 203 Y CB 0.409 38.774 38.460 -0.158 0.000 1.122 203 Y HN 0.142 nan 8.280 nan 0.000 0.514 204 P HA -0.016 nan 4.420 nan 0.000 0.267 204 P C 0.823 178.265 177.300 0.236 0.000 1.205 204 P CA 0.136 63.356 63.100 0.200 0.000 0.765 204 P CB 1.098 32.826 31.700 0.047 0.000 0.828 205 V N 3.984 123.909 119.914 0.019 0.000 2.469 205 V HA -0.260 3.862 4.120 0.003 0.000 0.251 205 V C 2.032 178.033 176.094 -0.156 0.000 1.064 205 V CA 2.358 64.543 62.300 -0.191 0.000 1.066 205 V CB -1.407 30.154 31.823 -0.436 0.000 0.667 205 V HN 0.671 nan 8.190 nan 0.000 0.461 206 E N -0.948 119.166 120.200 -0.144 0.000 2.482 206 E HA -0.130 4.222 4.350 0.003 0.000 0.196 206 E C 1.792 178.280 176.600 -0.187 0.000 1.047 206 E CA 1.279 57.584 56.400 -0.159 0.000 0.869 206 E CB -0.362 29.301 29.700 -0.061 0.000 0.836 206 E HN 0.624 nan 8.360 nan 0.000 0.520 207 C N -0.388 118.764 119.300 -0.245 0.000 2.791 207 C HA 0.283 4.745 4.460 0.003 0.000 0.288 207 C C -0.071 174.466 174.990 -0.755 0.000 1.271 207 C CA -0.623 58.032 59.018 -0.604 0.000 1.726 207 C CB -0.871 26.317 27.740 -0.920 0.000 2.145 207 C HN 0.456 nan 8.230 nan 0.000 0.572 208 W N 0.281 121.550 121.300 -0.051 0.000 2.915 208 W HA 0.609 5.271 4.660 0.003 0.000 0.337 208 W C -0.616 175.859 176.519 -0.072 0.000 1.102 208 W CA -0.701 56.605 57.345 -0.065 0.000 1.224 208 W CB 1.071 30.481 29.460 -0.083 0.000 1.416 208 W HN -0.141 nan 8.180 nan 0.000 0.503 209 V N 0.100 120.069 119.914 0.092 0.000 3.001 209 V HA 0.718 4.839 4.120 0.003 0.000 0.314 209 V C -2.522 173.467 176.094 -0.174 0.000 1.099 209 V CA -3.439 58.831 62.300 -0.050 0.000 0.989 209 V CB 1.624 33.403 31.823 -0.072 0.000 1.040 209 V HN 0.306 nan 8.190 nan 0.000 0.434 210 P HA 0.087 nan 4.420 nan 0.000 0.266 210 P C -0.858 176.244 177.300 -0.330 0.000 1.195 210 P CA 0.407 63.181 63.100 -0.542 0.000 0.768 210 P CB 0.419 31.370 31.700 -1.248 0.000 0.838 211 D N 4.332 124.603 120.400 -0.214 0.000 2.339 211 D HA 0.109 4.751 4.640 0.003 0.000 0.241 211 D C -1.340 174.976 176.300 0.026 0.000 1.183 211 D CA -2.293 51.668 54.000 -0.065 0.000 0.859 211 D CB 0.689 41.460 40.800 -0.049 0.000 1.067 211 D HN 0.187 nan 8.370 nan 0.000 0.484 212 P HA -0.072 nan 4.420 nan 0.000 0.233 212 P C 0.914 178.261 177.300 0.079 0.000 1.167 212 P CA 0.448 63.644 63.100 0.161 0.000 0.770 212 P CB 0.176 31.966 31.700 0.150 0.000 0.837 213 S N -2.160 113.567 115.700 0.045 0.000 2.562 213 S HA 0.117 4.589 4.470 0.003 0.000 0.221 213 S C 1.005 175.613 174.600 0.014 0.000 0.975 213 S CA 0.096 58.309 58.200 0.023 0.000 0.918 213 S CB -0.301 62.907 63.200 0.012 0.000 0.772 213 S HN 0.120 nan 8.310 nan 0.000 0.531 214 K N 0.152 120.563 120.400 0.018 0.000 1.776 214 K HA 0.433 4.755 4.320 0.003 0.000 0.262 214 K C -0.515 176.100 176.600 0.025 0.000 0.971 214 K CA -0.974 55.316 56.287 0.004 0.000 0.943 214 K CB 0.128 32.614 32.500 -0.023 0.000 2.334 214 K HN -0.056 nan 8.250 nan 0.000 0.894 215 N N 1.581 120.284 118.700 0.007 0.000 2.747 215 N HA -0.192 4.549 4.740 0.003 0.000 0.249 215 N C 0.401 175.925 175.510 0.023 0.000 1.107 215 N CA 1.019 54.088 53.050 0.032 0.000 0.707 215 N CB -0.898 37.672 38.487 0.137 0.000 1.054 215 N HN 0.662 nan 8.380 nan 0.000 0.555 216 E N 0.270 120.471 120.200 0.002 0.000 2.204 216 E HA -0.126 4.226 4.350 0.003 0.000 0.195 216 E C 1.016 177.613 176.600 -0.005 0.000 0.990 216 E CA 1.073 57.470 56.400 -0.005 0.000 0.821 216 E CB 0.068 29.763 29.700 -0.008 0.000 0.750 216 E HN 0.276 nan 8.360 nan 0.000 0.477 217 N N -0.235 118.462 118.700 -0.005 0.000 2.238 217 N HA 0.075 4.817 4.740 0.003 0.000 0.222 217 N C -1.475 174.041 175.510 0.010 0.000 1.133 217 N CA 0.114 53.166 53.050 0.002 0.000 0.854 217 N CB 0.935 39.420 38.487 -0.003 0.000 1.041 217 N HN -0.100 nan 8.380 nan 0.000 0.510 218 T N 0.316 114.876 114.554 0.010 0.000 2.912 218 T HA 0.484 4.836 4.350 0.003 0.000 0.299 218 T C -0.976 173.719 174.700 -0.009 0.000 1.052 218 T CA -0.747 61.368 62.100 0.025 0.000 0.996 218 T CB 1.730 70.625 68.868 0.045 0.000 1.070 218 T HN -0.091 nan 8.240 nan 0.000 0.465 219 R N 2.584 123.060 120.500 -0.041 0.000 2.393 219 R HA 0.495 4.837 4.340 0.003 0.000 0.315 219 R C -1.185 174.880 176.300 -0.392 0.000 0.952 219 R CA -0.740 55.212 56.100 -0.247 0.000 0.842 219 R CB 0.991 31.223 30.300 -0.113 0.000 1.163 219 R HN 0.838 nan 8.270 nan 0.000 0.450 220 Y N -0.041 119.812 120.300 -0.745 0.000 2.570 220 Y HA 0.827 5.380 4.550 0.005 0.000 0.345 220 Y C -1.204 173.999 175.900 -1.162 0.000 1.014 220 Y CA -1.635 56.008 58.100 -0.763 0.000 1.063 220 Y CB 1.621 39.980 38.460 -0.168 0.000 1.272 220 Y HN 0.325 nan 8.280 nan 0.000 0.477 221 F N 0.990 120.704 119.950 -0.394 0.000 2.588 221 F HA 0.758 5.287 4.527 0.002 0.000 0.318 221 F C 0.058 175.837 175.800 -0.035 0.000 1.155 221 F CA -1.011 56.822 58.000 -0.278 0.000 0.967 221 F CB 2.491 41.170 39.000 -0.535 0.000 1.236 221 F HN 0.947 nan 8.300 nan 0.000 0.455 222 G N 0.644 109.686 108.800 0.403 0.000 2.706 222 G HA2 0.632 4.594 3.960 0.003 0.000 0.297 222 G HA3 0.632 4.594 3.960 0.003 0.000 0.297 222 G C -1.752 173.349 174.900 0.335 0.000 1.403 222 G CA -0.857 44.483 45.100 0.400 0.000 0.954 222 G HN 0.457 nan 8.290 nan 0.000 0.500 223 T N 0.936 115.637 114.554 0.244 0.000 2.881 223 T HA 0.405 4.756 4.350 0.003 0.000 0.291 223 T C -1.502 173.466 174.700 0.447 0.000 0.990 223 T CA -0.276 62.015 62.100 0.317 0.000 0.976 223 T CB 1.238 70.246 68.868 0.232 0.000 0.970 223 T HN 0.481 nan 8.240 nan 0.000 0.438 224 Y N 2.840 123.394 120.300 0.423 0.000 2.330 224 Y HA 0.572 5.124 4.550 0.003 0.000 0.336 224 Y C -0.276 175.769 175.900 0.242 0.000 1.036 224 Y CA -0.397 57.945 58.100 0.403 0.000 1.125 224 Y CB 1.116 39.739 38.460 0.271 0.000 1.194 224 Y HN 0.553 nan 8.280 nan 0.000 0.469 225 T N 5.232 119.447 114.554 -0.564 0.000 2.840 225 T HA 0.571 4.923 4.350 0.003 0.000 0.287 225 T C -0.124 174.123 174.700 -0.754 0.000 0.991 225 T CA -0.599 61.230 62.100 -0.451 0.000 0.964 225 T CB 1.191 69.989 68.868 -0.117 0.000 0.954 225 T HN 0.951 nan 8.240 nan 0.000 0.438 226 G N 0.615 109.151 108.800 -0.440 0.000 2.400 226 G HA2 0.735 4.697 3.960 0.003 0.000 0.333 226 G HA3 0.735 4.697 3.960 0.003 0.000 0.333 226 G C -0.064 174.845 174.900 0.014 0.000 1.143 226 G CA -0.681 44.346 45.100 -0.121 0.000 0.914 226 G HN 1.100 nan 8.290 nan 0.000 0.480 227 G N 1.310 110.146 108.800 0.060 0.000 2.634 227 G HA2 0.188 4.150 3.960 0.003 0.000 0.568 227 G HA3 0.188 4.150 3.960 0.003 0.000 0.568 227 G C 0.395 175.321 174.900 0.044 0.000 1.495 227 G CA 0.202 45.334 45.100 0.053 0.000 0.903 227 G HN 0.813 nan 8.290 nan 0.000 0.646 228 E N 0.959 121.179 120.200 0.033 0.000 2.338 228 E HA -0.093 4.259 4.350 0.003 0.000 0.197 228 E C 0.803 177.406 176.600 0.005 0.000 1.007 228 E CA 0.997 57.404 56.400 0.011 0.000 0.849 228 E CB 0.082 29.777 29.700 -0.008 0.000 0.774 228 E HN 0.385 nan 8.360 nan 0.000 0.506 229 N N 0.903 119.610 118.700 0.013 0.000 2.214 229 N HA 0.100 4.842 4.740 0.003 0.000 0.214 229 N C -0.435 175.086 175.510 0.018 0.000 1.132 229 N CA -0.068 52.988 53.050 0.011 0.000 0.856 229 N CB 1.313 39.806 38.487 0.009 0.000 1.020 229 N HN -0.046 nan 8.380 nan 0.000 0.509 230 V N 4.717 124.645 119.914 0.024 0.000 2.458 230 V HA 0.051 4.173 4.120 0.003 0.000 0.287 230 V C -1.882 174.231 176.094 0.033 0.000 1.009 230 V CA -0.747 61.569 62.300 0.026 0.000 1.091 230 V CB 0.341 32.176 31.823 0.021 0.000 0.960 230 V HN 0.065 nan 8.190 nan 0.000 0.476 231 P HA 0.254 nan 4.420 nan 0.000 0.276 231 P C -2.604 174.713 177.300 0.030 0.000 1.243 231 P CA -1.696 61.419 63.100 0.026 0.000 0.768 231 P CB 0.258 31.968 31.700 0.017 0.000 0.856 232 P HA 0.078 nan 4.420 nan 0.000 0.267 232 P C -0.583 176.702 177.300 -0.026 0.000 1.205 232 P CA 0.258 63.380 63.100 0.037 0.000 0.765 232 P CB 0.339 32.076 31.700 0.061 0.000 0.828 233 V N 5.194 125.067 119.914 -0.069 0.000 2.376 233 V HA 0.357 4.479 4.120 0.003 0.000 0.287 233 V C -0.044 175.860 176.094 -0.316 0.000 1.015 233 V CA -0.362 61.833 62.300 -0.175 0.000 0.834 233 V CB 1.103 32.852 31.823 -0.124 0.000 1.001 233 V HN 0.366 nan 8.190 nan 0.000 0.428 234 L N 5.218 126.211 121.223 -0.383 0.000 2.376 234 L HA 0.618 4.960 4.340 0.003 0.000 0.275 234 L C -0.549 176.073 176.870 -0.414 0.000 0.987 234 L CA -0.603 54.017 54.840 -0.368 0.000 0.828 234 L CB 1.756 43.682 42.059 -0.221 0.000 1.249 234 L HN 0.594 nan 8.230 nan 0.000 0.409 235 H N 4.794 123.809 119.070 -0.092 0.000 2.458 235 H HA 0.600 5.158 4.556 0.004 0.000 0.330 235 H C -0.422 174.857 175.328 -0.081 0.000 1.111 235 H CA -0.479 55.525 56.048 -0.073 0.000 1.245 235 H CB 2.506 32.227 29.762 -0.067 0.000 1.456 235 H HN 0.531 nan 8.280 nan 0.000 0.488 236 I N -0.590 120.006 120.570 0.044 0.000 2.608 236 I HA 0.706 4.877 4.170 0.003 0.000 0.295 236 I C -0.371 175.741 176.117 -0.009 0.000 1.049 236 I CA -0.685 60.611 61.300 -0.006 0.000 1.063 236 I CB 2.716 40.701 38.000 -0.025 0.000 1.248 236 I HN 0.462 nan 8.210 nan 0.000 0.424 237 T N 2.177 116.711 114.554 -0.034 0.000 2.831 237 T HA 0.251 4.603 4.350 0.003 0.000 0.333 237 T C -0.975 173.692 174.700 -0.055 0.000 1.684 237 T CA -0.602 61.474 62.100 -0.041 0.000 1.049 237 T CB 1.329 70.173 68.868 -0.039 0.000 1.518 237 T HN 0.932 nan 8.240 nan 0.000 0.491 238 N N 0.672 119.341 118.700 -0.052 0.000 2.238 238 N HA 0.121 4.863 4.740 0.003 0.000 0.222 238 N C 0.936 176.417 175.510 -0.048 0.000 1.133 238 N CA 0.441 53.459 53.050 -0.054 0.000 0.854 238 N CB 0.298 38.751 38.487 -0.057 0.000 1.041 238 N HN 0.651 nan 8.380 nan 0.000 0.510 239 T N -4.597 109.927 114.554 -0.050 0.000 3.040 239 T HA 0.509 4.861 4.350 0.003 0.000 0.266 239 T C 0.547 175.214 174.700 -0.054 0.000 1.005 239 T CA -0.251 61.821 62.100 -0.047 0.000 0.906 239 T CB 0.124 68.967 68.868 -0.042 0.000 1.082 239 T HN 0.247 nan 8.240 nan 0.000 0.531 240 A N 1.478 124.258 122.820 -0.067 0.000 2.274 240 A HA 0.663 4.985 4.320 0.003 0.000 0.309 240 A C -0.043 177.489 177.584 -0.087 0.000 1.226 240 A CA -0.422 51.567 52.037 -0.080 0.000 0.853 240 A CB 0.472 19.414 19.000 -0.098 0.000 1.146 240 A HN 0.336 nan 8.150 nan 0.000 0.518 241 T N 2.047 116.556 114.554 -0.075 0.000 2.861 241 T HA 0.522 4.874 4.350 0.003 0.000 0.287 241 T C -0.269 174.392 174.700 -0.065 0.000 1.003 241 T CA -0.221 61.840 62.100 -0.066 0.000 0.977 241 T CB 1.507 70.351 68.868 -0.040 0.000 0.996 241 T HN 0.540 nan 8.240 nan 0.000 0.448 242 T N 2.769 117.285 114.554 -0.064 0.000 2.749 242 T HA 0.437 4.788 4.350 0.003 0.000 0.287 242 T C 0.251 174.967 174.700 0.026 0.000 0.970 242 T CA -0.476 61.596 62.100 -0.047 0.000 0.980 242 T CB 0.787 69.599 68.868 -0.094 0.000 0.924 242 T HN 0.344 nan 8.240 nan 0.000 0.456 243 V N 5.446 125.384 119.914 0.041 0.000 2.530 243 V HA 0.199 4.321 4.120 0.003 0.000 0.282 243 V C 1.030 177.194 176.094 0.116 0.000 1.048 243 V CA -0.130 62.212 62.300 0.070 0.000 0.997 243 V CB 0.969 32.825 31.823 0.055 0.000 0.987 243 V HN 0.848 nan 8.190 nan 0.000 0.477 244 L N 4.923 126.219 121.223 0.121 0.000 2.640 244 L HA 0.295 4.637 4.340 0.003 0.000 0.230 244 L C 0.411 177.339 176.870 0.097 0.000 1.123 244 L CA 0.094 55.019 54.840 0.141 0.000 0.900 244 L CB 0.014 42.159 42.059 0.143 0.000 1.146 244 L HN 0.476 nan 8.230 nan 0.000 0.484 245 L N 1.067 122.339 121.223 0.081 0.000 2.453 245 L HA 0.056 4.398 4.340 0.003 0.000 0.272 245 L C 0.434 177.332 176.870 0.046 0.000 1.182 245 L CA -0.461 54.414 54.840 0.060 0.000 0.858 245 L CB 0.179 42.271 42.059 0.055 0.000 1.120 245 L HN 0.171 nan 8.230 nan 0.000 0.474 246 D N 1.327 121.745 120.400 0.030 0.000 2.403 246 D HA 0.031 4.673 4.640 0.003 0.000 0.278 246 D C 0.697 177.006 176.300 0.015 0.000 1.230 246 D CA -0.380 53.629 54.000 0.014 0.000 1.062 246 D CB 0.411 41.212 40.800 0.002 0.000 1.119 246 D HN 0.408 nan 8.370 nan 0.000 0.557 247 E N -1.273 118.931 120.200 0.006 0.000 2.204 247 E HA -0.119 4.233 4.350 0.003 0.000 0.194 247 E C 1.399 178.005 176.600 0.009 0.000 0.989 247 E CA 1.072 57.477 56.400 0.007 0.000 0.824 247 E CB -0.254 29.447 29.700 0.002 0.000 0.756 247 E HN 0.424 nan 8.360 nan 0.000 0.477 248 Q N -0.638 119.167 119.800 0.008 0.000 2.246 248 Q HA 0.244 4.586 4.340 0.003 0.000 0.202 248 Q C 0.746 176.754 176.000 0.013 0.000 0.883 248 Q CA 0.532 56.341 55.803 0.009 0.000 0.952 248 Q CB 0.581 29.322 28.738 0.005 0.000 1.078 248 Q HN 0.245 nan 8.270 nan 0.000 0.493 249 G N 0.679 109.490 108.800 0.018 0.000 2.160 249 G HA2 -0.234 3.728 3.960 0.003 0.000 0.244 249 G HA3 -0.234 3.728 3.960 0.003 0.000 0.244 249 G C -0.169 174.747 174.900 0.027 0.000 1.022 249 G CA 0.267 45.382 45.100 0.025 0.000 0.741 249 G HN 0.253 nan 8.290 nan 0.000 0.508 250 V N 0.200 120.129 119.914 0.024 0.000 2.448 250 V HA 0.807 4.929 4.120 0.003 0.000 0.295 250 V C 1.063 177.178 176.094 0.035 0.000 1.025 250 V CA -0.143 62.172 62.300 0.026 0.000 0.859 250 V CB 1.527 33.360 31.823 0.016 0.000 0.988 250 V HN 0.686 nan 8.190 nan 0.000 0.431 251 G N 4.702 113.530 108.800 0.047 0.000 2.557 251 G HA2 0.574 4.536 3.960 0.003 0.000 0.292 251 G HA3 0.574 4.536 3.960 0.003 0.000 0.292 251 G C -2.853 172.080 174.900 0.055 0.000 1.237 251 G CA -1.691 43.444 45.100 0.059 0.000 0.978 251 G HN 0.545 nan 8.290 nan 0.000 0.498 252 P HA 0.107 nan 4.420 nan 0.000 0.264 252 P C -0.437 176.903 177.300 0.068 0.000 1.193 252 P CA 0.257 63.391 63.100 0.057 0.000 0.763 252 P CB 0.473 32.212 31.700 0.064 0.000 0.810 253 L N 4.160 125.417 121.223 0.056 0.000 2.257 253 L HA 0.259 4.601 4.340 0.003 0.000 0.290 253 L C -0.006 176.909 176.870 0.076 0.000 1.044 253 L CA -0.606 54.271 54.840 0.062 0.000 0.810 253 L CB 0.515 42.595 42.059 0.035 0.000 1.193 253 L HN 0.364 nan 8.230 nan 0.000 0.425 254 C N 3.972 123.339 119.300 0.113 0.000 2.345 254 C HA 0.146 4.608 4.460 0.003 0.000 0.349 254 C C 0.897 175.953 174.990 0.111 0.000 1.130 254 C CA -0.996 58.098 59.018 0.127 0.000 1.574 254 C CB -1.413 26.429 27.740 0.170 0.000 2.108 254 C HN 0.661 nan 8.230 nan 0.000 0.516 255 K N 2.384 122.838 120.400 0.090 0.000 2.401 255 K HA 0.348 4.670 4.320 0.003 0.000 0.278 255 K C 1.001 177.650 176.600 0.081 0.000 1.018 255 K CA 0.611 56.940 56.287 0.070 0.000 0.981 255 K CB 0.356 32.887 32.500 0.051 0.000 0.933 255 K HN 0.834 nan 8.250 nan 0.000 0.477 256 A N 3.418 126.275 122.820 0.062 0.000 2.826 256 A HA -0.211 4.110 4.320 0.003 0.000 0.274 256 A C -0.087 177.540 177.584 0.072 0.000 1.443 256 A CA 0.985 53.056 52.037 0.058 0.000 0.833 256 A CB -1.870 17.164 19.000 0.056 0.000 1.023 256 A HN 1.013 nan 8.150 nan 0.000 0.600 257 D N -1.618 118.844 120.400 0.103 0.000 2.772 257 D HA -0.136 4.506 4.640 0.003 0.000 0.233 257 D C 0.011 176.371 176.300 0.100 0.000 1.143 257 D CA 1.913 56.009 54.000 0.160 0.000 0.700 257 D CB -1.388 39.507 40.800 0.159 0.000 1.076 257 D HN 1.192 nan 8.370 nan 0.000 0.430 258 S N -0.613 115.131 115.700 0.072 0.000 2.548 258 S HA 0.777 5.248 4.470 0.003 0.000 0.286 258 S C -0.807 173.794 174.600 0.002 0.000 1.098 258 S CA -0.873 57.323 58.200 -0.006 0.000 0.930 258 S CB 1.861 65.045 63.200 -0.026 0.000 1.070 258 S HN 0.274 nan 8.310 nan 0.000 0.480 259 L N 3.667 124.826 121.223 -0.107 0.000 2.342 259 L HA 0.710 5.051 4.340 0.003 0.000 0.271 259 L C -1.968 174.779 176.870 -0.205 0.000 1.008 259 L CA -0.723 54.071 54.840 -0.075 0.000 0.818 259 L CB 1.407 43.402 42.059 -0.107 0.000 1.296 259 L HN 0.776 nan 8.230 nan 0.000 0.427 260 Y N 3.698 123.940 120.300 -0.096 0.000 2.328 260 Y HA 0.520 5.072 4.550 0.003 0.000 0.336 260 Y C -0.212 175.577 175.900 -0.186 0.000 0.960 260 Y CA -0.646 57.381 58.100 -0.122 0.000 1.134 260 Y CB 2.080 40.487 38.460 -0.088 0.000 1.166 260 Y HN 0.366 nan 8.280 nan 0.000 0.464 261 V N 0.348 120.143 119.914 -0.200 0.000 2.459 261 V HA 0.851 4.973 4.120 0.003 0.000 0.295 261 V C -0.383 175.584 176.094 -0.212 0.000 1.029 261 V CA -0.567 61.451 62.300 -0.470 0.000 0.874 261 V CB 1.485 32.539 31.823 -1.282 0.000 0.985 261 V HN 0.676 nan 8.190 nan 0.000 0.438 262 S N 2.602 118.292 115.700 -0.016 0.000 2.568 262 S HA 1.007 5.479 4.470 0.003 0.000 0.293 262 S C -0.208 174.665 174.600 0.456 0.000 1.089 262 S CA -0.191 58.158 58.200 0.249 0.000 0.945 262 S CB 1.802 65.199 63.200 0.327 0.000 1.077 262 S HN 1.764 nan 8.310 nan 0.000 0.485 263 A N 1.190 124.343 122.820 0.555 0.000 2.605 263 A HA 0.789 5.110 4.320 0.003 0.000 0.294 263 A C -1.805 176.073 177.584 0.491 0.000 1.062 263 A CA -0.627 51.750 52.037 0.567 0.000 0.682 263 A CB 1.209 20.513 19.000 0.506 0.000 1.278 263 A HN 0.674 nan 8.150 nan 0.000 0.410 264 V N 1.509 121.670 119.914 0.412 0.000 2.733 264 V HA 0.548 4.670 4.120 0.003 0.000 0.306 264 V C -1.398 174.732 176.094 0.059 0.000 1.084 264 V CA -0.603 61.792 62.300 0.159 0.000 0.905 264 V CB 2.223 34.080 31.823 0.055 0.000 1.010 264 V HN 0.875 nan 8.190 nan 0.000 0.424 265 D N 4.737 125.147 120.400 0.016 0.000 2.552 265 D HA 0.355 4.997 4.640 0.003 0.000 0.285 265 D C -0.310 175.903 176.300 -0.144 0.000 1.206 265 D CA -0.070 53.884 54.000 -0.076 0.000 0.826 265 D CB 1.521 42.420 40.800 0.165 0.000 1.179 265 D HN 0.397 nan 8.370 nan 0.000 0.508 266 I N 1.345 121.771 120.570 -0.240 0.000 2.389 266 I HA 0.026 4.198 4.170 0.003 0.000 0.295 266 I C 1.533 177.569 176.117 -0.135 0.000 1.117 266 I CA -0.325 60.902 61.300 -0.120 0.000 1.317 266 I CB 0.677 38.578 38.000 -0.165 0.000 1.431 266 I HN 0.273 nan 8.210 nan 0.000 0.521 267 C N 4.736 124.075 119.300 0.065 0.000 2.468 267 C HA 0.283 4.745 4.460 0.003 0.000 0.277 267 C C 1.384 176.505 174.990 0.219 0.000 1.400 267 C CA 0.667 59.806 59.018 0.201 0.000 1.770 267 C CB -1.402 26.468 27.740 0.217 0.000 1.905 267 C HN 1.063 nan 8.230 nan 0.000 0.519 268 G N -0.693 108.268 108.800 0.268 0.000 2.332 268 G HA2 0.218 4.180 3.960 0.003 0.000 0.265 268 G HA3 0.218 4.180 3.960 0.003 0.000 0.265 268 G C -1.696 173.379 174.900 0.293 0.000 1.329 268 G CA -0.841 44.432 45.100 0.289 0.000 0.949 268 G HN 0.099 nan 8.290 nan 0.000 0.476 269 L N 0.433 121.725 121.223 0.115 0.000 2.317 269 L HA 0.655 4.997 4.340 0.003 0.000 0.281 269 L C -0.409 176.504 176.870 0.072 0.000 1.024 269 L CA -0.772 54.063 54.840 -0.009 0.000 0.810 269 L CB 1.821 43.756 42.059 -0.206 0.000 1.240 269 L HN 0.551 nan 8.230 nan 0.000 0.427 270 F N 1.784 121.710 119.950 -0.041 0.000 2.404 270 F HA 0.343 4.871 4.527 0.003 0.000 0.345 270 F C 0.114 175.879 175.800 -0.060 0.000 1.110 270 F CA -0.181 57.799 58.000 -0.033 0.000 1.130 270 F CB 1.186 40.179 39.000 -0.011 0.000 1.129 270 F HN 0.325 nan 8.300 nan 0.000 0.500 271 T N 6.330 120.379 114.554 -0.841 0.000 2.756 271 T HA 0.249 4.601 4.350 0.003 0.000 0.290 271 T C -0.177 173.986 174.700 -0.895 0.000 0.985 271 T CA -0.808 60.907 62.100 -0.641 0.000 0.955 271 T CB 0.311 68.952 68.868 -0.378 0.000 0.930 271 T HN 0.503 nan 8.240 nan 0.000 0.451 272 N N 1.695 120.107 118.700 -0.480 0.000 2.399 272 N HA 0.086 4.828 4.740 0.003 0.000 0.250 272 N C 1.512 176.914 175.510 -0.179 0.000 1.272 272 N CA -0.056 52.851 53.050 -0.238 0.000 0.928 272 N CB 0.783 39.260 38.487 -0.016 0.000 1.158 272 N HN 0.484 nan 8.380 nan 0.000 0.463 273 T N -0.059 114.441 114.554 -0.090 0.000 2.778 273 T HA -0.177 4.175 4.350 0.003 0.000 0.269 273 T C 1.915 176.577 174.700 -0.063 0.000 1.050 273 T CA 1.904 63.963 62.100 -0.068 0.000 1.137 273 T CB -0.224 68.628 68.868 -0.026 0.000 0.860 273 T HN 0.690 nan 8.240 nan 0.000 0.468 274 S N 0.251 115.919 115.700 -0.052 0.000 2.461 274 S HA 0.285 4.757 4.470 0.003 0.000 0.228 274 S C 1.987 176.552 174.600 -0.058 0.000 1.005 274 S CA 0.903 59.076 58.200 -0.044 0.000 0.942 274 S CB -0.204 62.979 63.200 -0.029 0.000 0.776 274 S HN 0.767 nan 8.310 nan 0.000 0.514 275 G N 0.942 109.692 108.800 -0.084 0.000 2.231 275 G HA2 -0.203 3.759 3.960 0.003 0.000 0.206 275 G HA3 -0.203 3.759 3.960 0.003 0.000 0.206 275 G C 0.283 175.124 174.900 -0.098 0.000 0.996 275 G CA 0.010 45.054 45.100 -0.093 0.000 0.645 275 G HN 1.170 nan 8.290 nan 0.000 0.498 276 T N -0.588 113.918 114.554 -0.080 0.000 2.926 276 T HA 0.568 4.920 4.350 0.003 0.000 0.307 276 T C -0.052 174.591 174.700 -0.095 0.000 1.059 276 T CA 0.384 62.441 62.100 -0.072 0.000 1.122 276 T CB 1.778 70.625 68.868 -0.036 0.000 0.972 276 T HN 0.485 nan 8.240 nan 0.000 0.545 277 Q N 1.393 121.129 119.800 -0.106 0.000 2.375 277 Q HA 0.427 4.768 4.340 0.003 0.000 0.271 277 Q C -0.868 175.054 176.000 -0.129 0.000 1.074 277 Q CA -0.941 54.779 55.803 -0.137 0.000 0.808 277 Q CB 2.532 31.144 28.738 -0.211 0.000 1.327 277 Q HN 0.813 nan 8.270 nan 0.000 0.441 278 Q N 0.908 120.677 119.800 -0.053 0.000 2.372 278 Q HA 0.393 4.735 4.340 0.003 0.000 0.273 278 Q C -1.229 174.773 176.000 0.004 0.000 1.078 278 Q CA -0.876 54.907 55.803 -0.034 0.000 0.806 278 Q CB 1.594 30.389 28.738 0.095 0.000 1.332 278 Q HN 0.504 nan 8.270 nan 0.000 0.435 279 W N 1.846 123.200 121.300 0.090 0.000 2.231 279 W HA 0.139 4.801 4.660 0.003 0.000 0.341 279 W C 0.686 177.254 176.519 0.081 0.000 1.298 279 W CA 0.074 57.468 57.345 0.081 0.000 1.266 279 W CB 0.495 29.994 29.460 0.065 0.000 1.172 279 W HN 0.237 nan 8.180 nan 0.000 0.568 280 K N 2.231 122.843 120.400 0.353 0.000 2.221 280 K HA 0.621 4.943 4.320 0.003 0.000 0.258 280 K C -0.196 176.514 176.600 0.183 0.000 0.944 280 K CA -0.488 55.928 56.287 0.214 0.000 0.823 280 K CB 1.518 34.126 32.500 0.179 0.000 1.113 280 K HN 0.684 nan 8.250 nan 0.000 0.431 281 G N 2.954 111.831 108.800 0.128 0.000 2.533 281 G HA2 0.701 4.663 3.960 0.003 0.000 0.304 281 G HA3 0.701 4.663 3.960 0.003 0.000 0.304 281 G C -1.352 173.605 174.900 0.094 0.000 1.263 281 G CA -0.625 44.538 45.100 0.104 0.000 0.964 281 G HN 0.466 nan 8.290 nan 0.000 0.479 282 L N 0.964 122.251 121.223 0.107 0.000 2.354 282 L HA 0.495 4.837 4.340 0.003 0.000 0.264 282 L C -2.208 174.730 176.870 0.114 0.000 1.008 282 L CA -2.206 52.693 54.840 0.099 0.000 0.819 282 L CB 3.070 45.190 42.059 0.101 0.000 1.339 282 L HN 0.303 nan 8.230 nan 0.000 0.420 283 P HA 0.127 nan 4.420 nan 0.000 0.270 283 P C -1.286 176.116 177.300 0.170 0.000 1.223 283 P CA -0.325 62.869 63.100 0.158 0.000 0.785 283 P CB 0.592 32.388 31.700 0.160 0.000 0.923 284 R N 1.349 121.965 120.500 0.193 0.000 2.621 284 R HA 0.402 4.744 4.340 0.003 0.000 0.292 284 R C -1.504 174.829 176.300 0.056 0.000 0.969 284 R CA -0.838 55.298 56.100 0.061 0.000 0.887 284 R CB 0.951 31.220 30.300 -0.052 0.000 1.180 284 R HN 0.489 nan 8.270 nan 0.000 0.450 285 Y N 4.248 124.401 120.300 -0.245 0.000 2.323 285 Y HA 0.481 5.032 4.550 0.002 0.000 0.331 285 Y C -1.611 173.934 175.900 -0.592 0.000 1.092 285 Y CA -0.457 57.404 58.100 -0.398 0.000 1.150 285 Y CB 0.884 39.072 38.460 -0.453 0.000 1.200 285 Y HN 0.479 nan 8.280 nan 0.000 0.472 286 F N 5.019 124.323 119.950 -1.076 0.000 2.520 286 F HA 0.488 5.016 4.527 0.002 0.000 0.322 286 F C -0.408 174.692 175.800 -1.167 0.000 1.103 286 F CA -1.005 56.482 58.000 -0.855 0.000 0.926 286 F CB 1.938 40.673 39.000 -0.442 0.000 1.154 286 F HN 0.321 nan 8.300 nan 0.000 0.453 287 K N 4.231 124.321 120.400 -0.517 0.000 2.604 287 K HA 0.601 4.923 4.320 0.003 0.000 0.247 287 K C -1.771 174.760 176.600 -0.115 0.000 0.956 287 K CA -0.508 55.606 56.287 -0.287 0.000 0.896 287 K CB 0.992 33.438 32.500 -0.090 0.000 1.131 287 K HN 0.562 nan 8.250 nan 0.000 0.440 288 I N 2.550 123.064 120.570 -0.093 0.000 2.377 288 I HA 0.237 4.409 4.170 0.003 0.000 0.293 288 I C 0.067 176.160 176.117 -0.041 0.000 0.987 288 I CA -0.285 60.990 61.300 -0.041 0.000 1.185 288 I CB 2.070 40.046 38.000 -0.040 0.000 1.341 288 I HN 0.406 nan 8.210 nan 0.000 0.455 289 T N 6.884 121.442 114.554 0.006 0.000 2.829 289 T HA 0.779 5.130 4.350 0.003 0.000 0.282 289 T C -0.362 174.396 174.700 0.096 0.000 0.990 289 T CA -0.404 61.723 62.100 0.046 0.000 1.028 289 T CB 0.780 69.688 68.868 0.066 0.000 0.951 289 T HN 0.169 nan 8.240 nan 0.000 0.460 290 L N 2.788 124.079 121.223 0.114 0.000 2.333 290 L HA 0.760 5.102 4.340 0.003 0.000 0.263 290 L C 0.005 177.051 176.870 0.293 0.000 1.014 290 L CA -1.027 53.905 54.840 0.153 0.000 0.820 290 L CB 1.894 43.944 42.059 -0.016 0.000 1.352 290 L HN 0.634 nan 8.230 nan 0.000 0.421 291 R N -0.158 120.501 120.500 0.266 0.000 2.725 291 R HA 0.619 4.961 4.340 0.003 0.000 0.277 291 R C -1.366 174.969 176.300 0.057 0.000 0.987 291 R CA -1.024 55.078 56.100 0.005 0.000 0.901 291 R CB 1.609 31.697 30.300 -0.354 0.000 1.207 291 R HN 0.374 nan 8.270 nan 0.000 0.463 292 K N 2.076 122.346 120.400 -0.215 0.000 2.368 292 K HA 0.134 4.455 4.320 0.003 0.000 0.282 292 K C -0.303 176.152 176.600 -0.242 0.000 1.035 292 K CA -0.064 55.976 56.287 -0.412 0.000 0.973 292 K CB 0.899 33.072 32.500 -0.544 0.000 0.957 292 K HN 0.455 nan 8.250 nan 0.000 0.474 293 R N 1.237 121.620 120.500 -0.195 0.000 2.686 293 R HA 0.210 4.552 4.340 0.003 0.000 0.283 293 R C -1.059 175.171 176.300 -0.117 0.000 0.978 293 R CA -0.388 55.639 56.100 -0.122 0.000 0.897 293 R CB 1.614 31.877 30.300 -0.063 0.000 1.192 293 R HN 0.522 nan 8.270 nan 0.000 0.457 294 S N 2.475 118.120 115.700 -0.093 0.000 2.505 294 S HA 0.358 4.830 4.470 0.003 0.000 0.276 294 S C -0.396 174.170 174.600 -0.057 0.000 1.274 294 S CA -0.504 57.649 58.200 -0.078 0.000 1.053 294 S CB 0.870 64.031 63.200 -0.065 0.000 0.919 294 S HN 0.433 nan 8.310 nan 0.000 0.490 295 V N 1.065 120.947 119.914 -0.054 0.000 3.102 295 V HA 0.773 4.895 4.120 0.003 0.000 0.312 295 V C -0.655 175.419 176.094 -0.034 0.000 1.135 295 V CA -1.334 60.943 62.300 -0.038 0.000 1.022 295 V CB 1.947 33.750 31.823 -0.034 0.000 1.056 295 V HN 0.680 nan 8.190 nan 0.000 0.436 296 K N 2.249 122.633 120.400 -0.026 0.000 2.174 296 K HA 0.487 4.808 4.320 0.003 0.000 0.275 296 K C -1.015 175.572 176.600 -0.021 0.000 1.015 296 K CA 0.207 56.480 56.287 -0.023 0.000 0.933 296 K CB 1.222 33.711 32.500 -0.018 0.000 1.025 296 K HN 0.962 nan 8.250 nan 0.000 0.463 297 N N 0.000 118.687 118.700 -0.021 0.000 1.763 297 N HA 0.000 4.742 4.740 0.003 0.000 0.220 297 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 297 N CB 0.000 38.474 38.487 -0.023 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667