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 3d42_1_A DATA FIRST_RESID 44 DATA SEQUENCE NTPREVTLHF LRTAGHPLTR WALQRQPPSP KQLEEEFLKI PSNFVSPEDL DATA SEQUENCE DIPGHASKDR YKDILPNPQS RVCLGRAQSQ EDGDYINANY IRGYDGKEKV DATA SEQUENCE YIATQGPMPN TVSDFWEMVW QEEVSLIVML TQLRXXXEKC VHYWPTEEET DATA SEQUENCE YGPFQIRIQD MKECPEYTVR QLTIQYQEER RSVKHILFSA WPDHQTPESA DATA SEQUENCE GPLLRLVAEV EESPETAAHP GPIVVHSSAG IGRTGCFIAT RIGCQQLKAR DATA SEQUENCE GEVDILGIVC QLRLDRGGMI QTAEQYQFLH HTLALYAGQL PE 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.506 175.510 -0.006 0.000 1.280 44 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 44 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 45 T N -1.601 112.953 114.554 0.000 0.000 2.802 45 T HA 0.257 4.603 4.350 -0.007 0.000 0.305 45 T C -1.517 173.186 174.700 0.006 0.000 1.053 45 T CA -0.773 61.329 62.100 0.004 0.000 1.058 45 T CB 0.950 69.823 68.868 0.007 0.000 0.988 45 T HN -0.014 nan 8.240 nan 0.000 0.539 46 P HA -0.124 nan 4.420 nan 0.000 0.217 46 P C 1.779 179.084 177.300 0.009 0.000 1.151 46 P CA 0.886 63.988 63.100 0.003 0.000 0.849 46 P CB 0.050 31.750 31.700 0.000 0.000 0.787 47 R N 0.075 120.583 120.500 0.013 0.000 2.090 47 R HA -0.098 4.237 4.340 -0.007 0.000 0.228 47 R C 1.907 178.225 176.300 0.030 0.000 1.110 47 R CA 1.401 57.512 56.100 0.019 0.000 0.973 47 R CB -0.269 30.043 30.300 0.019 0.000 0.869 47 R HN 0.334 nan 8.270 nan 0.000 0.440 48 E N -0.380 119.838 120.200 0.031 0.000 2.158 48 E HA -0.068 4.277 4.350 -0.007 0.000 0.191 48 E C 1.971 178.616 176.600 0.074 0.000 0.982 48 E CA 0.670 57.097 56.400 0.045 0.000 0.823 48 E CB 0.150 29.866 29.700 0.027 0.000 0.766 48 E HN 0.053 nan 8.360 nan 0.000 0.468 49 V N 1.327 121.276 119.914 0.057 0.000 2.343 49 V HA -0.256 3.860 4.120 -0.007 0.000 0.247 49 V C 2.308 178.480 176.094 0.130 0.000 1.051 49 V CA 2.114 64.466 62.300 0.087 0.000 1.036 49 V CB -0.665 31.184 31.823 0.044 0.000 0.654 49 V HN 0.320 nan 8.190 nan 0.000 0.451 50 T N 0.499 115.095 114.554 0.070 0.000 2.652 50 T HA -0.157 4.189 4.350 -0.007 0.000 0.267 50 T C 1.863 176.627 174.700 0.106 0.000 1.039 50 T CA 1.730 63.862 62.100 0.054 0.000 1.153 50 T CB -0.317 68.550 68.868 -0.001 0.000 0.863 50 T HN 0.311 nan 8.240 nan 0.000 0.428 51 L N 0.095 121.373 121.223 0.092 0.000 2.093 51 L HA -0.113 4.223 4.340 -0.007 0.000 0.208 51 L C 2.646 179.579 176.870 0.105 0.000 1.085 51 L CA 1.368 56.258 54.840 0.083 0.000 0.755 51 L CB -0.695 41.401 42.059 0.061 0.000 0.904 51 L HN 0.438 nan 8.230 nan 0.000 0.435 52 H N -0.071 119.033 119.070 0.057 0.000 2.353 52 H HA -0.241 4.311 4.556 -0.007 0.000 0.300 52 H C 2.241 177.601 175.328 0.052 0.000 1.090 52 H CA 1.980 58.053 56.048 0.042 0.000 1.327 52 H CB -0.046 29.738 29.762 0.037 0.000 1.383 52 H HN 0.318 nan 8.280 nan 0.000 0.508 53 F N 1.263 121.208 119.950 -0.009 0.000 2.075 53 F HA -0.189 4.336 4.527 -0.003 0.000 0.297 53 F C 2.463 178.197 175.800 -0.110 0.000 1.113 53 F CA 1.329 59.292 58.000 -0.063 0.000 1.218 53 F CB -0.421 38.569 39.000 -0.017 0.000 0.984 53 F HN 0.052 nan 8.300 nan 0.000 0.472 54 L N -0.071 121.283 121.223 0.217 0.000 2.201 54 L HA -0.149 4.187 4.340 -0.007 0.000 0.212 54 L C 2.375 179.217 176.870 -0.046 0.000 1.105 54 L CA 1.145 56.051 54.840 0.110 0.000 0.775 54 L CB -0.557 41.561 42.059 0.098 0.000 0.913 54 L HN 0.075 nan 8.230 nan 0.000 0.440 55 R N -0.745 119.699 120.500 -0.093 0.000 2.236 55 R HA -0.057 4.279 4.340 -0.007 0.000 0.208 55 R C 1.945 178.120 176.300 -0.209 0.000 1.036 55 R CA 1.554 57.576 56.100 -0.130 0.000 1.001 55 R CB -0.074 30.165 30.300 -0.101 0.000 0.896 55 R HN 0.476 nan 8.270 nan 0.000 0.464 56 T N -3.942 110.413 114.554 -0.332 0.000 2.954 56 T HA 0.346 4.692 4.350 -0.007 0.000 0.252 56 T C 0.759 175.236 174.700 -0.371 0.000 0.983 56 T CA -0.036 61.846 62.100 -0.362 0.000 0.941 56 T CB 0.341 68.895 68.868 -0.523 0.000 1.141 56 T HN 0.091 nan 8.240 nan 0.000 0.500 57 A N 0.720 123.220 122.820 -0.533 0.000 2.520 57 A HA 0.633 4.948 4.320 -0.007 0.000 0.235 57 A C 0.736 178.173 177.584 -0.245 0.000 1.065 57 A CA 0.385 52.093 52.037 -0.549 0.000 0.764 57 A CB -0.510 17.922 19.000 -0.947 0.000 1.002 57 A HN 1.139 nan 8.150 nan 0.000 0.502 58 G N -0.478 108.237 108.800 -0.142 0.000 2.702 58 G HA2 0.506 4.462 3.960 -0.007 0.000 0.296 58 G HA3 0.506 4.462 3.960 -0.007 0.000 0.296 58 G C -1.197 173.750 174.900 0.078 0.000 1.463 58 G CA -0.455 44.633 45.100 -0.019 0.000 0.890 58 G HN 1.086 nan 8.290 nan 0.000 0.534 59 H N 1.921 121.005 119.070 0.024 0.000 2.514 59 H HA 0.384 4.936 4.556 -0.007 0.000 0.226 59 H C -2.467 172.888 175.328 0.046 0.000 1.421 59 H CA -1.711 54.369 56.048 0.052 0.000 1.394 59 H CB 1.524 31.351 29.762 0.107 0.000 1.701 59 H HN 0.351 nan 8.280 nan 0.000 0.515 60 P HA 0.027 nan 4.420 nan 0.000 0.268 60 P C -0.590 176.775 177.300 0.108 0.000 1.204 60 P CA 0.199 63.358 63.100 0.098 0.000 0.768 60 P CB 1.416 33.157 31.700 0.067 0.000 0.842 61 L N 2.529 123.772 121.223 0.033 0.000 2.356 61 L HA 0.372 4.708 4.340 -0.007 0.000 0.277 61 L C 1.076 177.974 176.870 0.047 0.000 0.996 61 L CA -0.757 54.098 54.840 0.026 0.000 0.822 61 L CB 1.960 43.985 42.059 -0.057 0.000 1.256 61 L HN 0.350 nan 8.230 nan 0.000 0.413 62 T N -1.511 113.098 114.554 0.092 0.000 2.856 62 T HA 0.084 4.430 4.350 -0.007 0.000 0.306 62 T C 1.254 176.014 174.700 0.100 0.000 1.062 62 T CA -0.350 61.814 62.100 0.107 0.000 1.083 62 T CB 0.838 69.798 68.868 0.154 0.000 0.984 62 T HN 0.818 nan 8.240 nan 0.000 0.542 63 R N 0.184 120.739 120.500 0.092 0.000 2.120 63 R HA -0.136 4.199 4.340 -0.007 0.000 0.234 63 R C 2.100 178.445 176.300 0.075 0.000 1.123 63 R CA 1.412 57.547 56.100 0.060 0.000 0.975 63 R CB -0.806 29.525 30.300 0.050 0.000 0.866 63 R HN 0.805 nan 8.270 nan 0.000 0.446 64 W N 1.553 122.845 121.300 -0.013 0.000 2.335 64 W HA -0.134 4.522 4.660 -0.008 0.000 0.311 64 W C 2.373 178.887 176.519 -0.008 0.000 1.213 64 W CA 2.514 59.852 57.345 -0.011 0.000 1.274 64 W CB -0.361 29.095 29.460 -0.007 0.000 1.148 64 W HN 0.254 nan 8.180 nan 0.000 0.498 65 A N 0.189 123.142 122.820 0.221 0.000 1.902 65 A HA -0.224 4.092 4.320 -0.007 0.000 0.217 65 A C 1.956 179.458 177.584 -0.135 0.000 1.181 65 A CA 1.844 53.905 52.037 0.040 0.000 0.623 65 A CB -1.312 17.805 19.000 0.196 0.000 0.818 65 A HN 0.463 nan 8.150 nan 0.000 0.443 66 L N -0.242 120.931 121.223 -0.083 0.000 2.042 66 L HA -0.241 4.095 4.340 -0.007 0.000 0.210 66 L C 2.443 179.213 176.870 -0.166 0.000 1.076 66 L CA 2.494 57.272 54.840 -0.103 0.000 0.749 66 L CB -0.494 41.515 42.059 -0.083 0.000 0.893 66 L HN 0.526 nan 8.230 nan 0.000 0.432 67 Q N -1.580 118.081 119.800 -0.233 0.000 2.212 67 Q HA 0.010 4.346 4.340 -0.007 0.000 0.199 67 Q C 1.721 177.511 176.000 -0.350 0.000 0.950 67 Q CA 0.745 56.396 55.803 -0.254 0.000 0.863 67 Q CB 0.228 28.828 28.738 -0.230 0.000 0.944 67 Q HN 0.378 nan 8.270 nan 0.000 0.465 68 R N -0.595 119.544 120.500 -0.601 0.000 2.435 68 R HA 0.174 4.510 4.340 -0.007 0.000 0.221 68 R C 0.329 176.250 176.300 -0.632 0.000 0.885 68 R CA 0.297 55.956 56.100 -0.734 0.000 1.018 68 R CB 0.820 30.301 30.300 -1.365 0.000 1.259 68 R HN 0.117 nan 8.270 nan 0.000 0.597 69 Q N 1.221 120.683 119.800 -0.564 0.000 3.007 69 Q HA 0.233 4.568 4.340 -0.007 0.000 0.321 69 Q C -2.553 173.367 176.000 -0.133 0.000 0.784 69 Q CA -1.361 54.270 55.803 -0.285 0.000 0.990 69 Q CB 1.415 30.033 28.738 -0.199 0.000 1.493 69 Q HN -0.053 nan 8.270 nan 0.000 0.382 70 P HA 0.299 nan 4.420 nan 0.000 0.274 70 P C -2.516 174.761 177.300 -0.039 0.000 1.237 70 P CA -1.118 61.938 63.100 -0.073 0.000 0.793 70 P CB 0.140 31.794 31.700 -0.075 0.000 0.977 71 P HA 0.012 nan 4.420 nan 0.000 0.268 71 P C 0.349 177.630 177.300 -0.031 0.000 1.208 71 P CA 0.131 63.231 63.100 0.001 0.000 0.777 71 P CB 0.056 31.761 31.700 0.009 0.000 0.875 72 S N 2.667 118.367 115.700 -0.000 0.000 2.580 72 S HA 0.103 4.569 4.470 -0.007 0.000 0.266 72 S C -1.585 173.003 174.600 -0.020 0.000 1.354 72 S CA -0.625 57.570 58.200 -0.008 0.000 1.008 72 S CB -0.304 62.903 63.200 0.012 0.000 0.898 72 S HN 0.256 nan 8.310 nan 0.000 0.555 73 P HA -0.125 nan 4.420 nan 0.000 0.216 73 P C 1.407 178.718 177.300 0.020 0.000 1.150 73 P CA 1.348 64.442 63.100 -0.010 0.000 0.843 73 P CB 0.053 31.751 31.700 -0.004 0.000 0.787 74 K N -0.227 120.188 120.400 0.026 0.000 2.097 74 K HA -0.162 4.154 4.320 -0.007 0.000 0.205 74 K C 2.136 178.772 176.600 0.060 0.000 1.050 74 K CA 1.241 57.553 56.287 0.041 0.000 0.938 74 K CB -0.167 32.353 32.500 0.034 0.000 0.718 74 K HN 0.127 nan 8.250 nan 0.000 0.442 75 Q N 0.388 120.224 119.800 0.059 0.000 2.079 75 Q HA -0.103 4.233 4.340 -0.007 0.000 0.200 75 Q C 2.183 178.258 176.000 0.125 0.000 0.974 75 Q CA 1.299 57.155 55.803 0.087 0.000 0.840 75 Q CB 0.012 28.803 28.738 0.088 0.000 0.898 75 Q HN 0.328 nan 8.270 nan 0.000 0.430 76 L N 0.341 121.620 121.223 0.093 0.000 2.056 76 L HA -0.180 4.155 4.340 -0.007 0.000 0.207 76 L C 2.479 179.519 176.870 0.283 0.000 1.078 76 L CA 1.173 56.111 54.840 0.165 0.000 0.749 76 L CB -0.438 41.586 42.059 -0.058 0.000 0.901 76 L HN 0.329 nan 8.230 nan 0.000 0.433 77 E N 0.631 120.937 120.200 0.177 0.000 2.077 77 E HA -0.267 4.079 4.350 -0.007 0.000 0.193 77 E C 2.001 178.704 176.600 0.172 0.000 0.989 77 E CA 1.376 57.883 56.400 0.179 0.000 0.800 77 E CB 0.093 29.859 29.700 0.110 0.000 0.746 77 E HN 0.439 nan 8.360 nan 0.000 0.452 78 E N 0.313 120.590 120.200 0.127 0.000 2.077 78 E HA -0.235 4.111 4.350 -0.007 0.000 0.193 78 E C 2.019 178.677 176.600 0.096 0.000 0.989 78 E CA 1.406 57.863 56.400 0.095 0.000 0.800 78 E CB -0.009 29.740 29.700 0.082 0.000 0.746 78 E HN 0.327 nan 8.360 nan 0.000 0.452 79 E N -0.143 120.147 120.200 0.150 0.000 2.047 79 E HA -0.215 4.131 4.350 -0.007 0.000 0.191 79 E C 1.889 178.508 176.600 0.032 0.000 0.987 79 E CA 0.904 57.403 56.400 0.164 0.000 0.799 79 E CB -0.179 29.706 29.700 0.309 0.000 0.752 79 E HN 0.234 nan 8.360 nan 0.000 0.449 80 F N 1.332 121.149 119.950 -0.221 0.000 2.126 80 F HA -0.159 4.368 4.527 0.000 0.000 0.299 80 F C 1.895 177.550 175.800 -0.241 0.000 1.096 80 F CA 1.414 59.119 58.000 -0.491 0.000 1.255 80 F CB -0.117 38.577 39.000 -0.509 0.000 0.997 80 F HN 0.024 nan 8.300 nan 0.000 0.479 81 L N -0.156 120.997 121.223 -0.117 0.000 2.376 81 L HA -0.153 4.183 4.340 -0.007 0.000 0.219 81 L C 2.230 178.945 176.870 -0.259 0.000 1.133 81 L CA 0.962 55.696 54.840 -0.177 0.000 0.816 81 L CB -0.549 41.507 42.059 -0.005 0.000 0.933 81 L HN 0.075 nan 8.230 nan 0.000 0.449 82 K N 0.327 120.592 120.400 -0.225 0.000 2.288 82 K HA 0.020 4.336 4.320 -0.007 0.000 0.201 82 K C 0.546 176.784 176.600 -0.603 0.000 1.048 82 K CA 0.446 56.563 56.287 -0.284 0.000 0.956 82 K CB 0.053 32.507 32.500 -0.076 0.000 0.746 82 K HN 0.249 nan 8.250 nan 0.000 0.461 83 I N 3.223 123.460 120.570 -0.555 0.000 2.452 83 I HA 0.079 4.244 4.170 -0.007 0.000 0.287 83 I C -2.183 173.592 176.117 -0.569 0.000 1.079 83 I CA -2.303 58.640 61.300 -0.595 0.000 1.387 83 I CB 0.416 38.188 38.000 -0.380 0.000 1.404 83 I HN -0.148 nan 8.210 nan 0.000 0.522 84 P HA 0.130 nan 4.420 nan 0.000 0.271 84 P C 0.363 177.471 177.300 -0.319 0.000 1.216 84 P CA -0.129 62.750 63.100 -0.369 0.000 0.776 84 P CB 0.896 32.427 31.700 -0.282 0.000 0.881 85 S N 1.736 117.247 115.700 -0.315 0.000 2.383 85 S HA -0.152 4.314 4.470 -0.007 0.000 0.227 85 S C 1.017 175.330 174.600 -0.479 0.000 1.026 85 S CA 1.173 59.089 58.200 -0.474 0.000 0.981 85 S CB -0.984 61.897 63.200 -0.532 0.000 0.818 85 S HN 0.721 nan 8.310 nan 0.000 0.472 86 N N -0.227 118.312 118.700 -0.269 0.000 2.725 86 N HA -0.174 4.562 4.740 -0.007 0.000 0.249 86 N C -1.059 174.377 175.510 -0.123 0.000 1.103 86 N CA 0.241 53.197 53.050 -0.156 0.000 0.707 86 N CB -2.022 36.392 38.487 -0.123 0.000 1.043 86 N HN 0.178 nan 8.380 nan 0.000 0.553 87 F N -0.207 119.733 119.950 -0.016 0.000 2.563 87 F HA 0.164 4.684 4.527 -0.012 0.000 0.363 87 F C 1.388 177.188 175.800 -0.000 0.000 1.123 87 F CA -0.307 57.690 58.000 -0.005 0.000 1.307 87 F CB 0.321 39.319 39.000 -0.004 0.000 1.115 87 F HN 0.007 nan 8.300 nan 0.000 0.592 88 V N 0.619 120.678 119.914 0.241 0.000 2.617 88 V HA 0.684 4.800 4.120 -0.007 0.000 0.298 88 V C 0.061 176.212 176.094 0.095 0.000 1.048 88 V CA -0.913 61.462 62.300 0.126 0.000 0.964 88 V CB 1.150 33.021 31.823 0.080 0.000 1.004 88 V HN 0.810 nan 8.190 nan 0.000 0.466 89 S N 2.923 118.661 115.700 0.064 0.000 2.632 89 S HA 0.525 4.991 4.470 -0.007 0.000 0.271 89 S C -1.592 173.031 174.600 0.039 0.000 1.260 89 S CA -1.048 57.178 58.200 0.043 0.000 1.010 89 S CB 1.260 64.482 63.200 0.036 0.000 0.965 89 S HN 0.653 nan 8.310 nan 0.000 0.534 90 P HA -0.104 nan 4.420 nan 0.000 0.216 90 P C 0.834 178.172 177.300 0.064 0.000 1.153 90 P CA 1.362 64.507 63.100 0.075 0.000 0.858 90 P CB -0.075 31.669 31.700 0.073 0.000 0.789 91 E N -0.811 119.414 120.200 0.042 0.000 2.331 91 E HA -0.166 4.180 4.350 -0.007 0.000 0.199 91 E C 1.390 178.007 176.600 0.029 0.000 1.008 91 E CA 0.989 57.409 56.400 0.033 0.000 0.843 91 E CB -0.756 28.958 29.700 0.024 0.000 0.761 91 E HN 0.326 nan 8.360 nan 0.000 0.507 92 D N -0.494 119.923 120.400 0.027 0.000 2.323 92 D HA 0.010 4.646 4.640 -0.007 0.000 0.209 92 D C -0.243 176.065 176.300 0.013 0.000 0.973 92 D CA 0.287 54.300 54.000 0.022 0.000 0.874 92 D CB 0.256 41.073 40.800 0.028 0.000 0.930 92 D HN 0.078 nan 8.370 nan 0.000 0.521 93 L N 1.291 122.515 121.223 0.001 0.000 2.287 93 L HA 0.231 4.567 4.340 -0.007 0.000 0.287 93 L C -0.486 176.388 176.870 0.005 0.000 1.022 93 L CA -0.372 54.446 54.840 -0.036 0.000 0.814 93 L CB 1.713 43.673 42.059 -0.165 0.000 1.217 93 L HN -0.303 nan 8.230 nan 0.000 0.420 94 D N 5.459 125.866 120.400 0.011 0.000 2.590 94 D HA 0.315 4.951 4.640 -0.007 0.000 0.280 94 D C -0.816 175.504 176.300 0.033 0.000 1.197 94 D CA 0.010 54.028 54.000 0.030 0.000 0.967 94 D CB -0.131 40.684 40.800 0.025 0.000 0.987 94 D HN 0.355 nan 8.370 nan 0.000 0.508 95 I N 2.928 123.530 120.570 0.053 0.000 2.537 95 I HA 0.262 4.428 4.170 -0.007 0.000 0.276 95 I C -2.234 173.919 176.117 0.061 0.000 1.063 95 I CA -1.987 59.336 61.300 0.039 0.000 1.144 95 I CB 1.849 39.826 38.000 -0.039 0.000 1.252 95 I HN -0.042 nan 8.210 nan 0.000 0.480 96 P HA 0.105 nan 4.420 nan 0.000 0.261 96 P C 0.980 178.248 177.300 -0.053 0.000 1.183 96 P CA 0.740 63.830 63.100 -0.017 0.000 0.761 96 P CB 0.617 32.312 31.700 -0.007 0.000 0.785 97 G N 3.002 111.728 108.800 -0.124 0.000 2.176 97 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.253 97 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.253 97 G C 0.839 175.617 174.900 -0.203 0.000 0.979 97 G CA 0.622 45.640 45.100 -0.137 0.000 0.641 97 G HN 0.782 nan 8.290 nan 0.000 0.530 98 H N -0.809 118.078 119.070 -0.304 0.000 2.462 98 H HA 0.512 5.064 4.556 -0.007 0.000 0.292 98 H C 2.557 177.703 175.328 -0.302 0.000 1.049 98 H CA 1.667 57.352 56.048 -0.606 0.000 1.334 98 H CB -0.555 28.436 29.762 -1.285 0.000 1.404 98 H HN 0.673 nan 8.280 nan 0.000 0.544 99 A N 1.082 123.501 122.820 -0.669 0.000 1.948 99 A HA -0.244 4.072 4.320 -0.007 0.000 0.220 99 A C 2.576 180.090 177.584 -0.117 0.000 1.177 99 A CA 2.120 53.941 52.037 -0.360 0.000 0.636 99 A CB -1.098 17.689 19.000 -0.355 0.000 0.815 99 A HN 0.705 nan 8.150 nan 0.000 0.449 100 S N -0.913 114.726 115.700 -0.101 0.000 2.515 100 S HA -0.001 4.465 4.470 -0.007 0.000 0.231 100 S C 1.323 175.934 174.600 0.018 0.000 0.987 100 S CA 1.190 59.368 58.200 -0.038 0.000 0.936 100 S CB -0.165 63.014 63.200 -0.034 0.000 0.766 100 S HN 0.607 nan 8.310 nan 0.000 0.528 101 K N 0.941 121.390 120.400 0.082 0.000 2.373 101 K HA 0.233 4.549 4.320 -0.007 0.000 0.202 101 K C -0.834 175.880 176.600 0.191 0.000 1.025 101 K CA -0.096 56.290 56.287 0.164 0.000 1.115 101 K CB 0.390 33.067 32.500 0.294 0.000 0.858 101 K HN 0.366 nan 8.250 nan 0.000 0.525 102 D N 0.932 121.425 120.400 0.156 0.000 2.233 102 D HA 0.095 4.730 4.640 -0.007 0.000 0.240 102 D C 0.527 176.822 176.300 -0.008 0.000 1.074 102 D CA -0.154 53.922 54.000 0.126 0.000 0.838 102 D CB 1.846 42.758 40.800 0.187 0.000 1.124 102 D HN -0.052 nan 8.370 nan 0.000 0.475 103 R N 2.004 122.450 120.500 -0.089 0.000 2.081 103 R HA -0.117 4.219 4.340 -0.007 0.000 0.235 103 R C -0.188 175.815 176.300 -0.495 0.000 1.131 103 R CA 1.280 57.170 56.100 -0.351 0.000 0.960 103 R CB 0.205 30.229 30.300 -0.461 0.000 0.856 103 R HN 0.429 nan 8.270 nan 0.000 0.436 104 Y N 0.616 120.935 120.300 0.031 0.000 2.327 104 Y HA 0.186 4.732 4.550 -0.006 0.000 0.325 104 Y C 0.380 176.286 175.900 0.012 0.000 0.999 104 Y CA -1.131 56.977 58.100 0.014 0.000 1.195 104 Y CB 1.767 40.231 38.460 0.006 0.000 1.132 104 Y HN -0.084 nan 8.280 nan 0.000 0.455 105 K N 0.426 120.904 120.400 0.130 0.000 2.286 105 K HA -0.203 4.112 4.320 -0.007 0.000 0.203 105 K C 0.347 176.980 176.600 0.056 0.000 1.045 105 K CA 2.010 58.349 56.287 0.087 0.000 0.935 105 K CB -0.012 32.516 32.500 0.046 0.000 0.737 105 K HN 0.740 nan 8.250 nan 0.000 0.460 106 D N 0.907 121.316 120.400 0.016 0.000 2.355 106 D HA -0.006 4.630 4.640 -0.007 0.000 0.218 106 D C 0.529 176.706 176.300 -0.206 0.000 1.004 106 D CA 0.041 53.971 54.000 -0.117 0.000 0.880 106 D CB -0.137 40.551 40.800 -0.187 0.000 0.911 106 D HN 0.267 nan 8.370 nan 0.000 0.528 107 I N 1.202 121.748 120.570 -0.040 0.000 2.405 107 I HA 0.268 4.434 4.170 -0.007 0.000 0.280 107 I C -0.608 175.575 176.117 0.109 0.000 1.027 107 I CA -0.436 60.872 61.300 0.013 0.000 1.161 107 I CB 1.272 39.315 38.000 0.072 0.000 1.300 107 I HN -0.228 nan 8.210 nan 0.000 0.463 108 L N 7.756 129.049 121.223 0.117 0.000 2.370 108 L HA 0.646 4.982 4.340 -0.007 0.000 0.266 108 L C -2.455 174.482 176.870 0.112 0.000 1.002 108 L CA -1.942 52.967 54.840 0.115 0.000 0.818 108 L CB 2.365 44.463 42.059 0.065 0.000 1.325 108 L HN 0.287 nan 8.230 nan 0.000 0.418 109 P HA 0.139 nan 4.420 nan 0.000 0.282 109 P C -1.187 176.141 177.300 0.046 0.000 1.262 109 P CA -0.534 62.590 63.100 0.041 0.000 0.773 109 P CB 0.544 32.228 31.700 -0.027 0.000 0.879 110 N N 5.524 124.252 118.700 0.047 0.000 2.359 110 N HA -0.037 4.699 4.740 -0.007 0.000 0.261 110 N C -1.456 174.076 175.510 0.037 0.000 1.267 110 N CA -0.521 52.555 53.050 0.043 0.000 0.864 110 N CB -0.561 37.949 38.487 0.039 0.000 1.063 110 N HN 0.339 nan 8.380 nan 0.000 0.474 111 P HA -0.217 nan 4.420 nan 0.000 0.216 111 P C 1.391 178.719 177.300 0.047 0.000 1.153 111 P CA 1.784 64.909 63.100 0.041 0.000 0.858 111 P CB 0.114 31.835 31.700 0.035 0.000 0.789 112 Q N -0.098 119.730 119.800 0.046 0.000 2.291 112 Q HA -0.099 4.237 4.340 -0.007 0.000 0.205 112 Q C 1.852 177.897 176.000 0.076 0.000 0.970 112 Q CA 1.966 57.800 55.803 0.051 0.000 0.876 112 Q CB -1.483 27.279 28.738 0.040 0.000 0.935 112 Q HN 0.481 nan 8.270 nan 0.000 0.455 113 S N -1.038 114.712 115.700 0.084 0.000 2.701 113 S HA 0.218 4.684 4.470 -0.007 0.000 0.242 113 S C 0.665 175.332 174.600 0.111 0.000 1.025 113 S CA -0.141 58.145 58.200 0.142 0.000 1.016 113 S CB -0.136 63.135 63.200 0.119 0.000 0.977 113 S HN 0.787 nan 8.310 nan 0.000 0.546 114 R N 0.854 121.378 120.500 0.039 0.000 2.694 114 R HA 0.501 4.837 4.340 -0.007 0.000 0.268 114 R C -0.782 175.433 176.300 -0.141 0.000 1.061 114 R CA -0.528 55.529 56.100 -0.071 0.000 1.133 114 R CB 0.305 30.577 30.300 -0.047 0.000 1.020 114 R HN 0.043 nan 8.270 nan 0.000 0.475 115 V N 3.154 122.863 119.914 -0.342 0.000 2.432 115 V HA 0.110 4.226 4.120 -0.007 0.000 0.271 115 V C -0.030 175.959 176.094 -0.175 0.000 1.046 115 V CA -0.637 61.412 62.300 -0.418 0.000 0.945 115 V CB 0.834 32.304 31.823 -0.589 0.000 0.992 115 V HN 0.811 nan 8.190 nan 0.000 0.471 116 C N 6.730 126.009 119.300 -0.035 0.000 2.285 116 C HA 0.496 4.952 4.460 -0.007 0.000 0.335 116 C C 0.459 175.456 174.990 0.012 0.000 1.267 116 C CA -1.061 57.960 59.018 0.006 0.000 1.762 116 C CB -0.268 27.506 27.740 0.056 0.000 2.365 116 C HN 0.718 nan 8.230 nan 0.000 0.527 117 L N 3.391 124.616 121.223 0.004 0.000 2.426 117 L HA 0.361 4.697 4.340 -0.007 0.000 0.271 117 L C 1.258 178.164 176.870 0.059 0.000 1.169 117 L CA 0.336 55.193 54.840 0.028 0.000 0.836 117 L CB 0.181 42.259 42.059 0.032 0.000 1.112 117 L HN 0.935 nan 8.230 nan 0.000 0.465 118 G N 2.308 111.152 108.800 0.073 0.000 2.504 118 G HA2 0.293 4.249 3.960 -0.007 0.000 0.257 118 G HA3 0.293 4.249 3.960 -0.007 0.000 0.257 118 G C 0.174 175.124 174.900 0.084 0.000 1.451 118 G CA -0.618 44.531 45.100 0.080 0.000 1.059 118 G HN 0.697 nan 8.290 nan 0.000 0.550 119 R N 0.045 120.596 120.500 0.085 0.000 3.585 119 R HA 0.369 4.705 4.340 -0.007 0.000 0.324 119 R C 1.028 177.381 176.300 0.088 0.000 1.372 119 R CA 0.034 56.182 56.100 0.080 0.000 1.291 119 R CB 0.726 31.067 30.300 0.068 0.000 1.470 119 R HN 0.365 nan 8.270 nan 0.000 0.633 120 A N 0.419 123.297 122.820 0.097 0.000 2.218 120 A HA 0.005 4.321 4.320 -0.007 0.000 0.209 120 A C 0.659 178.289 177.584 0.077 0.000 1.168 120 A CA 0.442 52.535 52.037 0.095 0.000 0.804 120 A CB 0.255 19.262 19.000 0.013 0.000 0.834 120 A HN 0.361 nan 8.150 nan 0.000 0.482 121 Q N -0.060 119.790 119.800 0.084 0.000 2.430 121 Q HA 0.509 4.844 4.340 -0.007 0.000 0.245 121 Q C 1.065 177.098 176.000 0.055 0.000 1.021 121 Q CA 0.208 56.055 55.803 0.074 0.000 0.867 121 Q CB 1.250 30.052 28.738 0.107 0.000 1.210 121 Q HN 0.497 nan 8.270 nan 0.000 0.487 122 S N 2.236 117.956 115.700 0.033 0.000 2.442 122 S HA -0.238 4.228 4.470 -0.007 0.000 0.236 122 S C 1.927 176.544 174.600 0.027 0.000 1.007 122 S CA 1.839 60.053 58.200 0.024 0.000 0.965 122 S CB -0.227 62.976 63.200 0.004 0.000 0.773 122 S HN 0.680 nan 8.310 nan 0.000 0.504 123 Q N -0.610 119.211 119.800 0.036 0.000 2.212 123 Q HA 0.439 4.775 4.340 -0.007 0.000 0.199 123 Q C 1.178 177.205 176.000 0.046 0.000 0.950 123 Q CA 1.296 57.122 55.803 0.038 0.000 0.863 123 Q CB -1.078 27.686 28.738 0.044 0.000 0.944 123 Q HN 0.952 nan 8.270 nan 0.000 0.465 124 E N 1.393 121.627 120.200 0.057 0.000 2.207 124 E HA 0.447 4.793 4.350 -0.007 0.000 0.270 124 E C -0.039 176.597 176.600 0.060 0.000 0.927 124 E CA -0.069 56.368 56.400 0.062 0.000 0.799 124 E CB 1.155 30.902 29.700 0.079 0.000 1.172 124 E HN 0.573 nan 8.360 nan 0.000 0.404 125 D N -0.002 120.431 120.400 0.056 0.000 2.423 125 D HA 0.156 4.792 4.640 -0.007 0.000 0.208 125 D C 1.003 177.339 176.300 0.061 0.000 1.068 125 D CA 0.688 54.719 54.000 0.052 0.000 0.860 125 D CB 0.143 40.967 40.800 0.040 0.000 0.992 125 D HN 0.581 nan 8.370 nan 0.000 0.504 126 G N 0.648 109.493 108.800 0.074 0.000 2.535 126 G HA2 0.378 4.334 3.960 -0.007 0.000 0.303 126 G HA3 0.378 4.334 3.960 -0.007 0.000 0.303 126 G C 0.008 174.971 174.900 0.104 0.000 1.237 126 G CA -0.160 44.995 45.100 0.092 0.000 0.986 126 G HN 0.127 nan 8.290 nan 0.000 0.494 127 D N -2.301 118.172 120.400 0.121 0.000 2.479 127 D HA 0.057 4.693 4.640 -0.007 0.000 0.218 127 D C -0.391 175.981 176.300 0.120 0.000 1.177 127 D CA -0.585 53.477 54.000 0.104 0.000 0.830 127 D CB -0.267 40.584 40.800 0.086 0.000 1.014 127 D HN 0.220 nan 8.370 nan 0.000 0.503 128 Y N 1.181 121.500 120.300 0.031 0.000 2.316 128 Y HA 0.510 5.055 4.550 -0.008 0.000 0.331 128 Y C -0.653 175.253 175.900 0.011 0.000 1.083 128 Y CA -0.777 57.337 58.100 0.023 0.000 1.206 128 Y CB 0.656 39.148 38.460 0.053 0.000 1.195 128 Y HN 0.026 nan 8.280 nan 0.000 0.497 129 I N 6.022 126.139 120.570 -0.754 0.000 2.722 129 I HA 0.271 4.436 4.170 -0.007 0.000 0.295 129 I C -1.176 174.396 176.117 -0.908 0.000 1.161 129 I CA -0.929 59.975 61.300 -0.659 0.000 1.032 129 I CB 1.651 39.466 38.000 -0.308 0.000 1.244 129 I HN 0.619 nan 8.210 nan 0.000 0.421 130 N N 6.173 124.535 118.700 -0.563 0.000 2.549 130 N HA 0.486 5.222 4.740 -0.007 0.000 0.267 130 N C -1.161 174.222 175.510 -0.211 0.000 1.182 130 N CA 0.297 53.159 53.050 -0.312 0.000 1.019 130 N CB 0.218 38.677 38.487 -0.048 0.000 1.380 130 N HN 0.677 nan 8.380 nan 0.000 0.505 131 A N 2.973 125.644 122.820 -0.247 0.000 2.605 131 A HA 0.611 4.927 4.320 -0.007 0.000 0.294 131 A C -1.285 176.161 177.584 -0.229 0.000 1.062 131 A CA -0.882 51.028 52.037 -0.211 0.000 0.682 131 A CB 1.098 19.942 19.000 -0.260 0.000 1.278 131 A HN 0.596 nan 8.150 nan 0.000 0.410 132 N N -0.376 118.206 118.700 -0.196 0.000 2.264 132 N HA 0.572 5.307 4.740 -0.007 0.000 0.288 132 N C -1.670 173.739 175.510 -0.168 0.000 1.094 132 N CA -0.466 52.481 53.050 -0.170 0.000 0.817 132 N CB 1.233 39.694 38.487 -0.044 0.000 1.604 132 N HN 0.553 nan 8.380 nan 0.000 0.473 133 Y N 1.266 121.566 120.300 -0.001 0.000 2.497 133 Y HA 0.236 4.781 4.550 -0.008 0.000 0.334 133 Y C 0.271 176.196 175.900 0.042 0.000 1.199 133 Y CA 0.008 58.116 58.100 0.015 0.000 1.425 133 Y CB 0.425 38.884 38.460 -0.001 0.000 1.291 133 Y HN 0.220 nan 8.280 nan 0.000 0.562 134 I N 4.139 124.860 120.570 0.253 0.000 2.436 134 I HA 0.324 4.490 4.170 -0.007 0.000 0.289 134 I C 0.039 176.292 176.117 0.226 0.000 1.010 134 I CA -1.216 60.212 61.300 0.215 0.000 1.098 134 I CB 1.547 39.685 38.000 0.230 0.000 1.266 134 I HN 0.554 nan 8.210 nan 0.000 0.434 135 R N 2.974 123.565 120.500 0.151 0.000 2.734 135 R HA 0.359 4.695 4.340 -0.007 0.000 0.266 135 R C 0.589 177.003 176.300 0.190 0.000 1.044 135 R CA 0.030 56.198 56.100 0.113 0.000 1.128 135 R CB 0.790 31.124 30.300 0.057 0.000 1.010 135 R HN 0.888 nan 8.270 nan 0.000 0.461 136 G N 0.779 109.670 108.800 0.151 0.000 3.099 136 G HA2 0.090 4.046 3.960 -0.007 0.000 0.151 136 G HA3 0.090 4.046 3.960 -0.007 0.000 0.151 136 G C -1.100 173.894 174.900 0.157 0.000 1.265 136 G CA -0.469 44.772 45.100 0.234 0.000 0.981 136 G HN 0.560 nan 8.290 nan 0.000 0.601 137 Y N 1.131 121.458 120.300 0.045 0.000 2.717 137 Y HA 0.169 4.716 4.550 -0.006 0.000 0.330 137 Y C 0.721 176.620 175.900 -0.002 0.000 1.217 137 Y CA 1.074 59.180 58.100 0.009 0.000 1.506 137 Y CB 0.254 38.709 38.460 -0.008 0.000 1.268 137 Y HN 0.603 nan 8.280 nan 0.000 0.561 138 D N 3.927 123.973 120.400 -0.589 0.000 2.983 138 D HA -0.203 4.432 4.640 -0.007 0.000 0.225 138 D C 1.014 177.213 176.300 -0.170 0.000 1.174 138 D CA 1.922 55.666 54.000 -0.427 0.000 0.831 138 D CB -1.383 39.167 40.800 -0.416 0.000 1.104 138 D HN 1.219 nan 8.370 nan 0.000 0.421 139 G N -0.138 108.603 108.800 -0.099 0.000 2.157 139 G HA2 -0.383 3.572 3.960 -0.007 0.000 0.248 139 G HA3 -0.383 3.572 3.960 -0.007 0.000 0.248 139 G C 0.320 175.206 174.900 -0.023 0.000 0.979 139 G CA 0.533 45.604 45.100 -0.049 0.000 0.650 139 G HN 0.627 nan 8.290 nan 0.000 0.529 140 K N 1.180 121.575 120.400 -0.009 0.000 2.447 140 K HA 0.217 4.533 4.320 -0.007 0.000 0.281 140 K C 0.381 176.973 176.600 -0.014 0.000 1.031 140 K CA -0.148 56.135 56.287 -0.006 0.000 1.019 140 K CB 0.309 32.818 32.500 0.015 0.000 0.918 140 K HN 0.211 nan 8.250 nan 0.000 0.476 141 E N 3.836 124.014 120.200 -0.036 0.000 2.392 141 E HA -0.042 4.304 4.350 -0.007 0.000 0.264 141 E C -0.235 176.325 176.600 -0.067 0.000 1.024 141 E CA 0.247 56.615 56.400 -0.053 0.000 0.903 141 E CB 0.626 30.272 29.700 -0.090 0.000 0.963 141 E HN 0.573 nan 8.360 nan 0.000 0.432 142 K N 0.231 120.605 120.400 -0.043 0.000 3.071 142 K HA -0.171 4.145 4.320 -0.007 0.000 0.265 142 K C 0.851 177.423 176.600 -0.046 0.000 1.060 142 K CA 0.257 56.531 56.287 -0.020 0.000 0.767 142 K CB -1.981 30.415 32.500 -0.175 0.000 1.241 142 K HN 0.228 nan 8.250 nan 0.000 0.486 143 V N -0.892 118.959 119.914 -0.105 0.000 2.591 143 V HA -0.121 3.995 4.120 -0.007 0.000 0.249 143 V C 0.855 176.592 176.094 -0.595 0.000 1.053 143 V CA 1.365 63.444 62.300 -0.369 0.000 1.068 143 V CB -0.429 31.114 31.823 -0.467 0.000 0.689 143 V HN 0.299 nan 8.190 nan 0.000 0.462 144 Y N -2.070 118.272 120.300 0.071 0.000 2.576 144 Y HA 0.689 5.235 4.550 -0.007 0.000 0.346 144 Y C -0.362 175.582 175.900 0.072 0.000 1.018 144 Y CA -1.194 56.946 58.100 0.067 0.000 1.050 144 Y CB 1.725 40.226 38.460 0.068 0.000 1.280 144 Y HN -0.188 nan 8.280 nan 0.000 0.474 145 I N 1.999 122.681 120.570 0.187 0.000 2.389 145 I HA 0.600 4.765 4.170 -0.007 0.000 0.288 145 I C -0.551 175.602 176.117 0.059 0.000 0.999 145 I CA -0.863 60.468 61.300 0.052 0.000 1.129 145 I CB 1.506 39.455 38.000 -0.086 0.000 1.288 145 I HN 0.741 nan 8.210 nan 0.000 0.444 146 A N 4.653 127.492 122.820 0.033 0.000 2.289 146 A HA 0.727 5.043 4.320 -0.007 0.000 0.298 146 A C -0.169 177.409 177.584 -0.010 0.000 1.208 146 A CA -0.191 51.857 52.037 0.019 0.000 0.845 146 A CB 1.023 20.029 19.000 0.011 0.000 1.125 146 A HN 0.641 nan 8.150 nan 0.000 0.517 147 T N 1.019 115.586 114.554 0.021 0.000 2.864 147 T HA 0.496 4.842 4.350 -0.007 0.000 0.299 147 T C -0.407 174.313 174.700 0.033 0.000 1.166 147 T CA -0.575 61.525 62.100 -0.000 0.000 1.007 147 T CB 1.168 70.022 68.868 -0.023 0.000 1.219 147 T HN 0.882 nan 8.240 nan 0.000 0.506 148 Q N 1.345 121.144 119.800 -0.002 0.000 2.382 148 Q HA 0.564 4.900 4.340 -0.007 0.000 0.229 148 Q C 0.590 176.532 176.000 -0.097 0.000 1.006 148 Q CA -0.796 55.015 55.803 0.013 0.000 0.916 148 Q CB 0.172 28.925 28.738 0.025 0.000 1.235 148 Q HN 0.749 nan 8.270 nan 0.000 0.512 149 G N 1.853 110.621 108.800 -0.053 0.000 2.340 149 G HA2 0.266 4.222 3.960 -0.007 0.000 0.245 149 G HA3 0.266 4.222 3.960 -0.007 0.000 0.245 149 G C -2.339 172.376 174.900 -0.308 0.000 1.294 149 G CA -0.951 44.013 45.100 -0.227 0.000 0.896 149 G HN 0.472 nan 8.290 nan 0.000 0.522 150 P HA -0.008 nan 4.420 nan 0.000 0.265 150 P C 0.303 177.479 177.300 -0.207 0.000 1.187 150 P CA 0.563 63.400 63.100 -0.439 0.000 0.766 150 P CB 0.496 31.743 31.700 -0.754 0.000 0.820 151 M N 5.363 124.882 119.600 -0.135 0.000 2.368 151 M HA 0.242 4.717 4.480 -0.007 0.000 0.311 151 M C -1.329 174.944 176.300 -0.046 0.000 1.168 151 M CA -2.016 53.239 55.300 -0.076 0.000 1.044 151 M CB 0.681 33.242 32.600 -0.065 0.000 1.506 151 M HN 0.214 nan 8.290 nan 0.000 0.475 152 P HA -0.200 nan 4.420 nan 0.000 0.216 152 P C 0.572 177.894 177.300 0.036 0.000 1.154 152 P CA 1.426 64.535 63.100 0.016 0.000 0.865 152 P CB -0.249 31.460 31.700 0.015 0.000 0.789 153 N N -1.259 117.455 118.700 0.023 0.000 2.521 153 N HA -0.051 4.685 4.740 -0.007 0.000 0.188 153 N C 0.691 176.229 175.510 0.046 0.000 1.146 153 N CA 1.393 54.467 53.050 0.041 0.000 0.893 153 N CB -1.030 37.476 38.487 0.031 0.000 0.975 153 N HN 0.224 nan 8.380 nan 0.000 0.451 154 T N -4.157 110.408 114.554 0.017 0.000 3.145 154 T HA 0.283 4.629 4.350 -0.007 0.000 0.281 154 T C 1.382 176.076 174.700 -0.009 0.000 1.003 154 T CA -0.325 61.781 62.100 0.010 0.000 0.901 154 T CB -0.142 68.713 68.868 -0.022 0.000 1.112 154 T HN -0.123 nan 8.240 nan 0.000 0.535 155 V N 1.698 121.618 119.914 0.010 0.000 2.358 155 V HA -0.124 3.992 4.120 -0.007 0.000 0.246 155 V C 2.867 179.054 176.094 0.156 0.000 1.047 155 V CA 2.158 64.448 62.300 -0.016 0.000 1.035 155 V CB -0.757 31.075 31.823 0.015 0.000 0.658 155 V HN 0.546 nan 8.190 nan 0.000 0.452 156 S N -0.093 115.766 115.700 0.265 0.000 2.383 156 S HA -0.190 4.276 4.470 -0.007 0.000 0.227 156 S C 1.701 176.476 174.600 0.291 0.000 1.026 156 S CA 1.405 59.843 58.200 0.397 0.000 0.981 156 S CB -0.371 63.047 63.200 0.363 0.000 0.818 156 S HN 0.625 nan 8.310 nan 0.000 0.472 157 D N 0.845 121.340 120.400 0.159 0.000 2.117 157 D HA -0.074 4.562 4.640 -0.007 0.000 0.197 157 D C 1.573 177.861 176.300 -0.020 0.000 0.987 157 D CA 0.776 54.821 54.000 0.075 0.000 0.829 157 D CB -0.408 40.413 40.800 0.036 0.000 0.961 157 D HN 0.394 nan 8.370 nan 0.000 0.460 158 F N 0.044 119.845 119.950 -0.248 0.000 2.102 158 F HA -0.173 4.350 4.527 -0.008 0.000 0.298 158 F C 2.039 177.562 175.800 -0.462 0.000 1.105 158 F CA 1.520 59.242 58.000 -0.463 0.000 1.239 158 F CB -0.466 38.072 39.000 -0.770 0.000 0.991 158 F HN -0.039 nan 8.300 nan 0.000 0.474 159 W N 0.808 122.035 121.300 -0.122 0.000 2.402 159 W HA -0.098 4.559 4.660 -0.006 0.000 0.286 159 W C 2.550 178.621 176.519 -0.747 0.000 1.221 159 W CA 1.095 58.203 57.345 -0.393 0.000 1.257 159 W CB -0.483 28.778 29.460 -0.332 0.000 1.120 159 W HN 0.143 nan 8.180 nan 0.000 0.551 160 E N 0.746 120.769 120.200 -0.294 0.000 2.077 160 E HA -0.289 4.057 4.350 -0.007 0.000 0.193 160 E C 2.146 178.703 176.600 -0.072 0.000 0.989 160 E CA 1.599 57.937 56.400 -0.103 0.000 0.800 160 E CB -0.336 29.492 29.700 0.212 0.000 0.746 160 E HN 0.298 nan 8.360 nan 0.000 0.452 161 M N 0.241 119.731 119.600 -0.183 0.000 2.086 161 M HA -0.152 4.324 4.480 -0.007 0.000 0.261 161 M C 2.084 178.244 176.300 -0.233 0.000 1.067 161 M CA 1.331 56.499 55.300 -0.221 0.000 1.116 161 M CB 0.033 32.421 32.600 -0.353 0.000 1.348 161 M HN 0.082 nan 8.290 nan 0.000 0.407 162 V N 0.175 119.877 119.914 -0.353 0.000 2.287 162 V HA -0.335 3.781 4.120 -0.007 0.000 0.248 162 V C 2.142 178.205 176.094 -0.051 0.000 1.053 162 V CA 2.357 64.519 62.300 -0.230 0.000 1.027 162 V CB -1.103 30.616 31.823 -0.173 0.000 0.646 162 V HN 0.765 nan 8.190 nan 0.000 0.447 163 W N 0.788 121.970 121.300 -0.196 0.000 2.353 163 W HA -0.254 4.401 4.660 -0.007 0.000 0.319 163 W C 2.643 179.129 176.519 -0.056 0.000 1.207 163 W CA 2.318 59.596 57.345 -0.112 0.000 1.291 163 W CB -0.429 28.941 29.460 -0.151 0.000 1.159 163 W HN 0.377 nan 8.180 nan 0.000 0.478 164 Q N 0.149 120.042 119.800 0.154 0.000 2.124 164 Q HA -0.201 4.135 4.340 -0.007 0.000 0.202 164 Q C 1.356 177.349 176.000 -0.012 0.000 0.977 164 Q CA 1.601 57.462 55.803 0.095 0.000 0.850 164 Q CB -0.347 28.466 28.738 0.125 0.000 0.901 164 Q HN 0.140 nan 8.270 nan 0.000 0.429 165 E N 0.760 120.939 120.200 -0.035 0.000 2.489 165 E HA -0.008 4.338 4.350 -0.007 0.000 0.193 165 E C -0.545 176.017 176.600 -0.063 0.000 1.057 165 E CA 0.194 56.580 56.400 -0.024 0.000 0.866 165 E CB 0.203 29.904 29.700 0.002 0.000 0.916 165 E HN 0.430 nan 8.360 nan 0.000 0.500 166 E N 0.146 120.266 120.200 -0.132 0.000 2.297 166 E HA -0.168 4.177 4.350 -0.007 0.000 0.228 166 E C -0.573 175.969 176.600 -0.096 0.000 1.213 166 E CA 0.116 56.423 56.400 -0.156 0.000 0.712 166 E CB -1.693 27.944 29.700 -0.105 0.000 1.202 166 E HN -0.032 nan 8.360 nan 0.000 0.376 167 V N 1.585 121.449 119.914 -0.085 0.000 2.555 167 V HA 0.051 4.167 4.120 -0.007 0.000 0.286 167 V C 1.419 177.503 176.094 -0.018 0.000 1.044 167 V CA 1.050 63.320 62.300 -0.051 0.000 1.026 167 V CB 1.602 33.381 31.823 -0.072 0.000 0.981 167 V HN 0.492 nan 8.190 nan 0.000 0.480 168 S N 4.043 119.739 115.700 -0.005 0.000 2.540 168 S HA 0.356 4.822 4.470 -0.007 0.000 0.222 168 S C -0.230 174.396 174.600 0.045 0.000 1.008 168 S CA -0.186 58.026 58.200 0.020 0.000 0.939 168 S CB 0.302 63.502 63.200 0.000 0.000 0.865 168 S HN 0.429 nan 8.310 nan 0.000 0.499 169 L N 1.294 122.539 121.223 0.036 0.000 2.436 169 L HA 0.676 5.012 4.340 -0.007 0.000 0.268 169 L C -1.805 175.085 176.870 0.033 0.000 0.974 169 L CA -0.922 53.939 54.840 0.034 0.000 0.826 169 L CB 1.801 43.867 42.059 0.011 0.000 1.291 169 L HN 0.208 nan 8.230 nan 0.000 0.406 170 I N 5.244 125.833 120.570 0.032 0.000 2.436 170 I HA 0.515 4.681 4.170 -0.007 0.000 0.289 170 I C -0.853 175.140 176.117 -0.207 0.000 1.010 170 I CA -0.868 60.438 61.300 0.011 0.000 1.098 170 I CB 2.088 40.223 38.000 0.224 0.000 1.266 170 I HN 0.234 nan 8.210 nan 0.000 0.434 171 V N 7.027 126.787 119.914 -0.256 0.000 2.357 171 V HA 0.407 4.523 4.120 -0.007 0.000 0.284 171 V C -0.114 175.655 176.094 -0.542 0.000 1.018 171 V CA -0.494 61.525 62.300 -0.469 0.000 0.841 171 V CB 1.494 32.912 31.823 -0.676 0.000 0.991 171 V HN 0.711 nan 8.190 nan 0.000 0.437 172 M N 7.063 126.309 119.600 -0.590 0.000 2.167 172 M HA 0.649 5.124 4.480 -0.007 0.000 0.333 172 M C -1.783 174.300 176.300 -0.362 0.000 1.030 172 M CA -0.417 54.478 55.300 -0.675 0.000 0.963 172 M CB 1.136 33.431 32.600 -0.509 0.000 1.589 172 M HN 0.524 nan 8.290 nan 0.000 0.431 173 L N 4.676 125.701 121.223 -0.330 0.000 2.325 173 L HA 0.729 5.065 4.340 -0.007 0.000 0.281 173 L C -0.192 176.658 176.870 -0.033 0.000 1.004 173 L CA -0.372 54.411 54.840 -0.094 0.000 0.823 173 L CB 1.857 43.762 42.059 -0.256 0.000 1.236 173 L HN 0.760 nan 8.230 nan 0.000 0.415 174 T N 0.935 115.566 114.554 0.127 0.000 2.792 174 T HA 0.412 4.758 4.350 -0.007 0.000 0.303 174 T C -1.719 173.087 174.700 0.176 0.000 1.310 174 T CA -0.490 61.683 62.100 0.121 0.000 1.007 174 T CB 2.046 70.986 68.868 0.119 0.000 1.335 174 T HN 0.489 nan 8.240 nan 0.000 0.504 175 Q N 2.431 122.318 119.800 0.144 0.000 2.348 175 Q HA 0.544 4.880 4.340 -0.007 0.000 0.265 175 Q C -0.790 175.273 176.000 0.105 0.000 0.998 175 Q CA -0.811 55.069 55.803 0.129 0.000 0.831 175 Q CB 0.751 29.567 28.738 0.130 0.000 1.251 175 Q HN 0.648 nan 8.270 nan 0.000 0.456 176 L N 2.272 123.543 121.223 0.082 0.000 2.638 176 L HA 0.671 5.007 4.340 -0.007 0.000 0.273 176 L C -0.287 176.633 176.870 0.083 0.000 1.147 176 L CA 1.252 56.145 54.840 0.090 0.000 0.941 176 L CB -0.591 41.542 42.059 0.124 0.000 1.251 176 L HN 0.802 nan 8.230 nan 0.000 0.479 182 K N 0.323 120.752 120.400 0.048 0.000 1.988 182 K HA -0.016 4.299 4.320 -0.007 0.000 0.221 182 K C 1.788 178.409 176.600 0.036 0.000 1.053 182 K CA 1.659 57.965 56.287 0.032 0.000 0.959 182 K CB -1.858 30.669 32.500 0.044 0.000 0.728 182 K HN 1.117 nan 8.250 nan 0.000 0.447 183 C N 0.563 119.908 119.300 0.075 0.000 2.597 183 C HA 0.325 4.781 4.460 -0.007 0.000 0.412 183 C C 1.224 176.269 174.990 0.092 0.000 1.348 183 C CA -0.692 58.374 59.018 0.081 0.000 1.769 183 C CB -0.561 27.256 27.740 0.128 0.000 2.641 183 C HN 0.525 nan 8.230 nan 0.000 0.612 184 V N 4.987 124.930 119.914 0.049 0.000 2.715 184 V HA 0.126 4.242 4.120 -0.007 0.000 0.299 184 V C 0.643 176.757 176.094 0.034 0.000 1.054 184 V CA -0.066 62.240 62.300 0.009 0.000 1.077 184 V CB 0.335 32.149 31.823 -0.014 0.000 0.972 184 V HN 0.880 nan 8.190 nan 0.000 0.484 185 H N 7.123 125.978 119.070 -0.358 0.000 3.017 185 H HA 0.093 4.645 4.556 -0.007 0.000 0.276 185 H C -0.092 174.822 175.328 -0.690 0.000 1.062 185 H CA 0.548 56.026 56.048 -0.950 0.000 1.486 185 H CB 0.346 29.425 29.762 -1.139 0.000 1.507 185 H HN 0.889 nan 8.280 nan 0.000 0.508 186 Y N 1.425 121.479 120.300 -0.409 0.000 2.468 186 Y HA 0.143 4.689 4.550 -0.006 0.000 0.268 186 Y C -0.352 175.618 175.900 0.116 0.000 1.177 186 Y CA -1.336 56.652 58.100 -0.187 0.000 1.265 186 Y CB -0.295 37.974 38.460 -0.318 0.000 1.103 186 Y HN 0.435 nan 8.280 nan 0.000 0.522 187 W N 1.139 122.369 121.300 -0.115 0.000 2.781 187 W HA 0.853 5.508 4.660 -0.008 0.000 0.345 187 W C -3.123 173.476 176.519 0.134 0.000 1.085 187 W CA -3.090 54.290 57.345 0.059 0.000 1.198 187 W CB 0.674 29.983 29.460 -0.252 0.000 1.423 187 W HN -0.279 nan 8.180 nan 0.000 0.532 188 P HA 0.259 nan 4.420 nan 0.000 0.281 188 P C 0.369 177.766 177.300 0.161 0.000 1.264 188 P CA -0.205 62.983 63.100 0.147 0.000 0.824 188 P CB 2.032 33.811 31.700 0.132 0.000 1.092 189 T N -0.107 114.502 114.554 0.091 0.000 2.857 189 T HA -0.108 4.238 4.350 -0.007 0.000 0.266 189 T C 1.324 176.085 174.700 0.102 0.000 1.048 189 T CA 1.766 63.936 62.100 0.115 0.000 1.139 189 T CB -0.048 68.866 68.868 0.075 0.000 0.874 189 T HN 0.716 nan 8.240 nan 0.000 0.455 190 E N 0.147 120.389 120.200 0.070 0.000 2.684 190 E HA 0.289 4.635 4.350 -0.007 0.000 0.204 190 E C 0.382 177.007 176.600 0.042 0.000 0.900 190 E CA -0.275 56.158 56.400 0.056 0.000 1.481 190 E CB 0.780 30.503 29.700 0.038 0.000 1.468 190 E HN 0.287 nan 8.360 nan 0.000 0.778 191 E N 0.236 120.447 120.200 0.018 0.000 2.397 191 E HA 0.225 4.571 4.350 -0.007 0.000 0.293 191 E C -1.706 174.854 176.600 -0.065 0.000 0.930 191 E CA -0.511 55.881 56.400 -0.013 0.000 0.793 191 E CB 1.515 31.204 29.700 -0.019 0.000 1.259 191 E HN 0.094 nan 8.360 nan 0.000 0.406 192 E N 1.687 121.808 120.200 -0.132 0.000 2.383 192 E HA 0.400 4.745 4.350 -0.007 0.000 0.275 192 E C -1.261 175.051 176.600 -0.479 0.000 0.918 192 E CA -0.760 55.440 56.400 -0.333 0.000 0.764 192 E CB 2.288 31.694 29.700 -0.490 0.000 1.252 192 E HN 0.418 nan 8.360 nan 0.000 0.449 193 T N 1.661 115.915 114.554 -0.500 0.000 2.794 193 T HA 0.544 4.890 4.350 -0.007 0.000 0.280 193 T C -0.932 173.493 174.700 -0.459 0.000 0.987 193 T CA -0.410 61.472 62.100 -0.362 0.000 0.993 193 T CB 0.160 68.926 68.868 -0.169 0.000 0.939 193 T HN 0.200 nan 8.240 nan 0.000 0.449 194 Y N 1.738 122.110 120.300 0.119 0.000 2.363 194 Y HA 0.518 5.065 4.550 -0.006 0.000 0.325 194 Y C 1.152 177.203 175.900 0.253 0.000 0.984 194 Y CA -0.492 57.736 58.100 0.214 0.000 1.248 194 Y CB 1.156 39.822 38.460 0.344 0.000 1.116 194 Y HN 0.994 nan 8.280 nan 0.000 0.470 195 G N 4.136 113.097 108.800 0.269 0.000 2.651 195 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.315 195 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.315 195 G C -1.437 173.465 174.900 0.003 0.000 1.258 195 G CA 0.245 45.433 45.100 0.146 0.000 1.002 195 G HN 0.548 nan 8.290 nan 0.000 0.551 196 P HA 0.291 nan 4.420 nan 0.000 0.255 196 P C -0.305 176.713 177.300 -0.469 0.000 1.301 196 P CA 0.412 63.285 63.100 -0.377 0.000 0.817 196 P CB -0.145 31.299 31.700 -0.427 0.000 1.259 197 F N 0.259 120.261 119.950 0.086 0.000 2.444 197 F HA 0.460 4.983 4.527 -0.007 0.000 0.342 197 F C 0.788 176.574 175.800 -0.023 0.000 1.121 197 F CA -0.950 57.074 58.000 0.039 0.000 0.997 197 F CB 1.748 40.794 39.000 0.076 0.000 1.130 197 F HN -0.247 nan 8.300 nan 0.000 0.454 198 Q N 4.105 123.974 119.800 0.115 0.000 2.290 198 Q HA 0.551 4.887 4.340 -0.007 0.000 0.259 198 Q C -1.285 174.715 176.000 0.000 0.000 0.941 198 Q CA -0.617 55.193 55.803 0.012 0.000 0.912 198 Q CB 1.116 29.843 28.738 -0.018 0.000 1.244 198 Q HN 0.508 nan 8.270 nan 0.000 0.441 199 I N 3.545 124.083 120.570 -0.053 0.000 2.441 199 I HA 0.537 4.702 4.170 -0.007 0.000 0.295 199 I C -0.210 175.902 176.117 -0.009 0.000 0.994 199 I CA -0.567 60.688 61.300 -0.076 0.000 1.144 199 I CB 1.501 39.397 38.000 -0.173 0.000 1.314 199 I HN 0.642 nan 8.210 nan 0.000 0.445 200 R N 5.314 125.823 120.500 0.014 0.000 2.538 200 R HA 0.504 4.840 4.340 -0.007 0.000 0.292 200 R C -0.905 175.429 176.300 0.056 0.000 1.008 200 R CA -0.906 55.216 56.100 0.036 0.000 0.896 200 R CB 2.562 32.881 30.300 0.032 0.000 1.187 200 R HN 0.435 nan 8.270 nan 0.000 0.440 201 I N 3.326 123.939 120.570 0.071 0.000 2.517 201 I HA -0.045 4.121 4.170 -0.007 0.000 0.285 201 I C 1.498 177.651 176.117 0.060 0.000 1.106 201 I CA 0.471 61.817 61.300 0.076 0.000 1.402 201 I CB 1.207 39.261 38.000 0.091 0.000 1.399 201 I HN 0.522 nan 8.210 nan 0.000 0.535 202 Q N 3.561 123.396 119.800 0.058 0.000 2.259 202 Q HA 0.110 4.446 4.340 -0.007 0.000 0.201 202 Q C 0.087 176.115 176.000 0.047 0.000 0.938 202 Q CA 0.644 56.477 55.803 0.050 0.000 0.872 202 Q CB 0.668 29.438 28.738 0.052 0.000 0.971 202 Q HN 0.730 nan 8.270 nan 0.000 0.494 203 D N -1.607 118.823 120.400 0.050 0.000 2.654 203 D HA 0.473 5.109 4.640 -0.007 0.000 0.231 203 D C -1.137 175.192 176.300 0.048 0.000 1.239 203 D CA -0.389 53.639 54.000 0.046 0.000 0.790 203 D CB 1.985 42.812 40.800 0.046 0.000 1.480 203 D HN 0.175 nan 8.370 nan 0.000 0.442 204 M N 1.894 121.521 119.600 0.044 0.000 2.238 204 M HA 0.321 4.797 4.480 -0.007 0.000 0.278 204 M C -2.178 174.145 176.300 0.039 0.000 1.040 204 M CA -0.539 54.787 55.300 0.042 0.000 0.969 204 M CB 2.123 34.749 32.600 0.043 0.000 1.694 204 M HN 0.308 nan 8.290 nan 0.000 0.472 205 K N 2.659 123.084 120.400 0.042 0.000 2.375 205 K HA 0.659 4.974 4.320 -0.007 0.000 0.249 205 K C -1.303 175.310 176.600 0.022 0.000 0.942 205 K CA -0.934 55.372 56.287 0.031 0.000 0.806 205 K CB 2.169 34.690 32.500 0.034 0.000 1.227 205 K HN 0.431 nan 8.250 nan 0.000 0.430 206 E N 1.891 122.087 120.200 -0.006 0.000 2.133 206 E HA 0.268 4.614 4.350 -0.007 0.000 0.274 206 E C -0.684 175.860 176.600 -0.094 0.000 0.930 206 E CA -0.616 55.761 56.400 -0.038 0.000 0.770 206 E CB 1.550 31.232 29.700 -0.030 0.000 1.104 206 E HN 0.613 nan 8.360 nan 0.000 0.403 207 C N 3.263 122.445 119.300 -0.197 0.000 2.401 207 C HA 0.333 4.789 4.460 -0.007 0.000 0.356 207 C C -0.924 173.900 174.990 -0.276 0.000 1.192 207 C CA -1.332 57.498 59.018 -0.314 0.000 2.028 207 C CB 0.856 28.188 27.740 -0.680 0.000 2.344 207 C HN 0.606 nan 8.230 nan 0.000 0.525 208 P HA -0.014 nan 4.420 nan 0.000 0.218 208 P C 1.442 178.624 177.300 -0.196 0.000 1.149 208 P CA 1.969 64.970 63.100 -0.166 0.000 0.817 208 P CB 0.192 31.826 31.700 -0.112 0.000 0.785 209 E N -1.184 118.854 120.200 -0.271 0.000 2.318 209 E HA 0.041 4.387 4.350 -0.007 0.000 0.193 209 E C 0.612 177.134 176.600 -0.130 0.000 0.998 209 E CA 0.566 56.853 56.400 -0.187 0.000 0.859 209 E CB -0.815 28.812 29.700 -0.122 0.000 0.812 209 E HN 0.534 nan 8.360 nan 0.000 0.492 210 Y N -4.310 115.965 120.300 -0.041 0.000 2.689 210 Y HA 0.654 5.200 4.550 -0.007 0.000 0.333 210 Y C -0.477 175.414 175.900 -0.015 0.000 1.208 210 Y CA -1.541 56.547 58.100 -0.019 0.000 1.055 210 Y CB 0.846 39.372 38.460 0.111 0.000 1.304 210 Y HN -0.223 nan 8.280 nan 0.000 0.455 211 T N 2.042 116.707 114.554 0.184 0.000 2.794 211 T HA 0.573 4.919 4.350 -0.007 0.000 0.280 211 T C -0.920 173.875 174.700 0.158 0.000 0.987 211 T CA -0.671 61.497 62.100 0.112 0.000 0.993 211 T CB 1.339 70.226 68.868 0.032 0.000 0.939 211 T HN 0.561 nan 8.240 nan 0.000 0.449 212 V N 4.893 124.902 119.914 0.158 0.000 2.370 212 V HA 0.451 4.566 4.120 -0.007 0.000 0.279 212 V C 0.312 176.451 176.094 0.075 0.000 1.029 212 V CA -0.735 61.641 62.300 0.126 0.000 0.870 212 V CB 0.947 32.865 31.823 0.158 0.000 0.984 212 V HN 0.700 nan 8.190 nan 0.000 0.451 213 R N 3.515 124.055 120.500 0.067 0.000 2.514 213 R HA 0.535 4.871 4.340 -0.007 0.000 0.301 213 R C -0.801 175.546 176.300 0.078 0.000 0.962 213 R CA -0.746 55.380 56.100 0.043 0.000 0.882 213 R CB 1.700 31.969 30.300 -0.051 0.000 1.143 213 R HN 0.569 nan 8.270 nan 0.000 0.452 214 Q N 3.818 123.661 119.800 0.071 0.000 2.372 214 Q HA 0.371 4.707 4.340 -0.007 0.000 0.259 214 Q C -0.684 175.366 176.000 0.083 0.000 0.993 214 Q CA -0.291 55.560 55.803 0.080 0.000 0.854 214 Q CB 1.768 30.545 28.738 0.066 0.000 1.231 214 Q HN 0.461 nan 8.270 nan 0.000 0.462 215 L N 0.758 122.045 121.223 0.107 0.000 2.322 215 L HA 0.658 4.994 4.340 -0.007 0.000 0.269 215 L C 0.300 177.228 176.870 0.096 0.000 1.012 215 L CA -0.827 54.075 54.840 0.103 0.000 0.815 215 L CB 1.798 43.940 42.059 0.139 0.000 1.295 215 L HN 0.309 nan 8.230 nan 0.000 0.438 216 T N 2.220 116.820 114.554 0.077 0.000 2.807 216 T HA 0.540 4.886 4.350 -0.007 0.000 0.279 216 T C -0.656 174.091 174.700 0.078 0.000 0.993 216 T CA -0.277 61.877 62.100 0.089 0.000 0.970 216 T CB 1.730 70.647 68.868 0.081 0.000 0.950 216 T HN 0.421 nan 8.240 nan 0.000 0.441 217 I N 2.938 123.595 120.570 0.145 0.000 2.404 217 I HA 0.493 4.659 4.170 -0.007 0.000 0.293 217 I C -0.575 175.745 176.117 0.338 0.000 0.992 217 I CA -0.589 60.819 61.300 0.180 0.000 1.149 217 I CB 1.367 39.503 38.000 0.227 0.000 1.315 217 I HN 0.478 nan 8.210 nan 0.000 0.446 218 Q N 6.132 126.079 119.800 0.244 0.000 2.337 218 Q HA 0.349 4.684 4.340 -0.007 0.000 0.266 218 Q C -2.138 173.918 176.000 0.093 0.000 1.023 218 Q CA -0.793 55.134 55.803 0.207 0.000 0.829 218 Q CB 2.402 31.203 28.738 0.105 0.000 1.306 218 Q HN 0.715 nan 8.270 nan 0.000 0.449 219 Y N 4.656 124.778 120.300 -0.297 0.000 2.361 219 Y HA 0.116 4.662 4.550 -0.006 0.000 0.328 219 Y C -0.134 175.582 175.900 -0.307 0.000 1.044 219 Y CA -0.203 57.555 58.100 -0.569 0.000 1.085 219 Y CB 0.835 38.470 38.460 -1.375 0.000 1.194 219 Y HN 0.902 nan 8.280 nan 0.000 0.438 220 Q N 1.472 120.893 119.800 -0.632 0.000 2.049 220 Q HA -0.401 3.935 4.340 -0.007 0.000 0.409 220 Q C 0.862 176.780 176.000 -0.136 0.000 0.726 220 Q CA 1.844 57.422 55.803 -0.375 0.000 0.896 220 Q CB -1.218 27.288 28.738 -0.387 0.000 3.134 220 Q HN 0.841 nan 8.270 nan 0.000 0.836 221 E N 1.809 121.978 120.200 -0.051 0.000 2.489 221 E HA 0.106 4.451 4.350 -0.007 0.000 0.193 221 E C 0.608 177.261 176.600 0.087 0.000 1.057 221 E CA 1.011 57.419 56.400 0.013 0.000 0.866 221 E CB 0.161 29.872 29.700 0.017 0.000 0.916 221 E HN 0.362 nan 8.360 nan 0.000 0.500 222 E N -0.096 120.201 120.200 0.162 0.000 2.191 222 E HA 0.494 4.840 4.350 -0.007 0.000 0.278 222 E C -0.744 176.091 176.600 0.391 0.000 0.972 222 E CA -0.650 55.937 56.400 0.311 0.000 0.804 222 E CB 0.958 30.960 29.700 0.503 0.000 1.110 222 E HN 0.210 nan 8.360 nan 0.000 0.394 223 R N 3.000 123.683 120.500 0.305 0.000 2.534 223 R HA 0.477 4.813 4.340 -0.007 0.000 0.301 223 R C -0.641 175.795 176.300 0.226 0.000 0.961 223 R CA -0.583 55.680 56.100 0.271 0.000 0.871 223 R CB 1.677 32.072 30.300 0.159 0.000 1.170 223 R HN 0.461 nan 8.270 nan 0.000 0.446 224 R N 0.650 121.296 120.500 0.243 0.000 2.795 224 R HA 0.389 4.725 4.340 -0.007 0.000 0.275 224 R C -0.854 175.513 176.300 0.112 0.000 0.981 224 R CA -0.815 55.351 56.100 0.110 0.000 0.917 224 R CB 2.343 32.630 30.300 -0.021 0.000 1.202 224 R HN 0.362 nan 8.270 nan 0.000 0.469 225 S N 0.716 116.457 115.700 0.068 0.000 2.554 225 S HA 0.514 4.979 4.470 -0.007 0.000 0.278 225 S C -0.752 173.901 174.600 0.089 0.000 1.242 225 S CA -0.486 57.760 58.200 0.076 0.000 1.051 225 S CB 0.862 64.094 63.200 0.053 0.000 0.986 225 S HN 0.284 nan 8.310 nan 0.000 0.502 226 V N 5.264 125.253 119.914 0.126 0.000 2.623 226 V HA 0.446 4.562 4.120 -0.007 0.000 0.304 226 V C -0.249 175.943 176.094 0.164 0.000 1.054 226 V CA -0.943 61.455 62.300 0.163 0.000 0.882 226 V CB 1.940 33.930 31.823 0.278 0.000 1.002 226 V HN 0.839 nan 8.190 nan 0.000 0.424 227 K N 3.701 124.180 120.400 0.132 0.000 2.172 227 K HA 0.439 4.755 4.320 -0.007 0.000 0.276 227 K C -0.890 175.801 176.600 0.152 0.000 1.013 227 K CA -0.509 55.849 56.287 0.117 0.000 0.913 227 K CB 0.681 33.219 32.500 0.064 0.000 1.055 227 K HN 0.884 nan 8.250 nan 0.000 0.461 228 H N 5.363 124.449 119.070 0.025 0.000 2.609 228 H HA 0.376 4.928 4.556 -0.007 0.000 0.344 228 H C -1.312 173.962 175.328 -0.089 0.000 1.040 228 H CA -0.650 55.386 56.048 -0.020 0.000 1.216 228 H CB 0.822 30.559 29.762 -0.041 0.000 1.529 228 H HN 0.550 nan 8.280 nan 0.000 0.519 229 I N 6.301 126.620 120.570 -0.418 0.000 2.436 229 I HA 0.241 4.407 4.170 -0.007 0.000 0.289 229 I C -0.615 175.264 176.117 -0.397 0.000 1.010 229 I CA -0.662 60.465 61.300 -0.289 0.000 1.098 229 I CB 2.537 40.356 38.000 -0.301 0.000 1.266 229 I HN 0.316 nan 8.210 nan 0.000 0.434 230 L N 6.689 127.810 121.223 -0.171 0.000 2.294 230 L HA 0.507 4.843 4.340 -0.007 0.000 0.283 230 L C -1.377 175.538 176.870 0.076 0.000 1.015 230 L CA -0.603 54.165 54.840 -0.120 0.000 0.831 230 L CB 1.197 43.185 42.059 -0.119 0.000 1.217 230 L HN 0.503 nan 8.230 nan 0.000 0.420 231 F N 3.845 123.759 119.950 -0.060 0.000 2.404 231 F HA 0.286 4.809 4.527 -0.007 0.000 0.354 231 F C 0.891 176.744 175.800 0.088 0.000 1.122 231 F CA -0.077 57.962 58.000 0.065 0.000 1.080 231 F CB 1.598 40.630 39.000 0.054 0.000 1.131 231 F HN 0.532 nan 8.300 nan 0.000 0.471 232 S N 3.463 118.984 115.700 -0.298 0.000 2.603 232 S HA 0.435 4.900 4.470 -0.007 0.000 0.232 232 S C 0.380 174.921 174.600 -0.097 0.000 1.016 232 S CA 0.204 58.341 58.200 -0.104 0.000 0.976 232 S CB 0.452 63.611 63.200 -0.070 0.000 0.921 232 S HN 0.703 nan 8.310 nan 0.000 0.516 233 A N 1.416 124.101 122.820 -0.225 0.000 3.218 233 A HA 0.552 4.868 4.320 -0.007 0.000 0.321 233 A C -0.996 176.680 177.584 0.153 0.000 1.012 233 A CA -0.445 51.560 52.037 -0.052 0.000 0.948 233 A CB -0.230 18.691 19.000 -0.131 0.000 1.050 233 A HN 0.551 nan 8.150 nan 0.000 0.492 234 W N 2.627 123.972 121.300 0.075 0.000 2.533 234 W HA 0.445 5.101 4.660 -0.007 0.000 0.291 234 W C -3.401 173.153 176.519 0.059 0.000 1.013 234 W CA -2.977 54.438 57.345 0.117 0.000 1.436 234 W CB 1.582 31.186 29.460 0.241 0.000 1.291 234 W HN 0.241 nan 8.180 nan 0.000 0.396 235 P HA 0.058 nan 4.420 nan 0.000 0.275 235 P C -0.174 177.239 177.300 0.189 0.000 1.228 235 P CA 0.292 63.524 63.100 0.220 0.000 0.786 235 P CB 0.965 32.762 31.700 0.161 0.000 0.927 236 D N 0.411 120.865 120.400 0.090 0.000 2.382 236 D HA 0.036 4.671 4.640 -0.007 0.000 0.240 236 D C -0.114 176.213 176.300 0.044 0.000 1.146 236 D CA -0.048 53.916 54.000 -0.060 0.000 0.897 236 D CB -0.277 40.421 40.800 -0.171 0.000 1.197 236 D HN 0.550 nan 8.370 nan 0.000 0.432 237 H N -1.841 117.247 119.070 0.030 0.000 3.415 237 H HA -0.187 4.364 4.556 -0.008 0.000 0.213 237 H C -0.347 175.021 175.328 0.067 0.000 1.091 237 H CA 1.579 57.651 56.048 0.039 0.000 1.182 237 H CB -1.617 28.158 29.762 0.021 0.000 1.160 237 H HN 0.601 nan 8.280 nan 0.000 0.319 238 Q N -0.583 119.325 119.800 0.180 0.000 2.991 238 Q HA 0.653 4.989 4.340 -0.007 0.000 0.322 238 Q C 0.005 176.134 176.000 0.215 0.000 0.978 238 Q CA -0.403 55.490 55.803 0.149 0.000 0.787 238 Q CB 2.408 31.216 28.738 0.116 0.000 1.492 238 Q HN 0.271 nan 8.270 nan 0.000 0.498 239 T N -2.129 112.388 114.554 -0.062 0.000 2.916 239 T HA 0.658 5.004 4.350 -0.007 0.000 0.292 239 T C -2.726 171.549 174.700 -0.708 0.000 1.055 239 T CA -2.101 59.696 62.100 -0.505 0.000 1.009 239 T CB 1.454 69.735 68.868 -0.979 0.000 1.118 239 T HN 0.152 nan 8.240 nan 0.000 0.497 240 P HA 0.259 nan 4.420 nan 0.000 0.270 240 P C 0.667 177.708 177.300 -0.432 0.000 1.223 240 P CA -0.268 62.466 63.100 -0.611 0.000 0.785 240 P CB 0.473 31.879 31.700 -0.491 0.000 0.923 241 E N -0.141 119.952 120.200 -0.179 0.000 2.097 241 E HA -0.121 4.225 4.350 -0.007 0.000 0.196 241 E C 0.658 177.273 176.600 0.026 0.000 1.000 241 E CA 1.353 57.707 56.400 -0.078 0.000 0.804 241 E CB 0.003 29.679 29.700 -0.039 0.000 0.740 241 E HN 0.578 nan 8.360 nan 0.000 0.454 242 S N -2.326 113.440 115.700 0.111 0.000 2.685 242 S HA 0.643 5.109 4.470 -0.007 0.000 0.282 242 S C 0.013 174.820 174.600 0.345 0.000 1.159 242 S CA -0.445 57.890 58.200 0.224 0.000 0.833 242 S CB 1.822 65.101 63.200 0.131 0.000 1.151 242 S HN 0.012 nan 8.310 nan 0.000 0.485 243 A N 0.280 123.271 122.820 0.286 0.000 2.303 243 A HA 0.560 4.876 4.320 -0.007 0.000 0.217 243 A C 1.803 179.439 177.584 0.086 0.000 1.205 243 A CA 0.653 52.775 52.037 0.141 0.000 0.875 243 A CB -1.154 17.744 19.000 -0.170 0.000 0.910 243 A HN 1.233 nan 8.150 nan 0.000 0.501 244 G N 1.694 110.557 108.800 0.104 0.000 2.545 244 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.217 244 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.217 244 G C -0.214 174.774 174.900 0.147 0.000 1.218 244 G CA 1.535 46.691 45.100 0.094 0.000 0.787 244 G HN 0.452 nan 8.290 nan 0.000 0.571 245 P HA -0.106 nan 4.420 nan 0.000 0.215 245 P C 2.050 179.606 177.300 0.428 0.000 1.157 245 P CA 0.736 64.039 63.100 0.339 0.000 0.874 245 P CB -0.180 31.733 31.700 0.356 0.000 0.790 246 L N -1.112 120.285 121.223 0.289 0.000 2.081 246 L HA -0.173 4.163 4.340 -0.007 0.000 0.212 246 L C 2.126 179.029 176.870 0.055 0.000 1.080 246 L CA 1.830 56.684 54.840 0.024 0.000 0.754 246 L CB -1.243 40.787 42.059 -0.048 0.000 0.893 246 L HN -0.080 nan 8.230 nan 0.000 0.433 247 L N -1.448 119.825 121.223 0.083 0.000 2.131 247 L HA -0.110 4.226 4.340 -0.007 0.000 0.206 247 L C 2.712 179.656 176.870 0.123 0.000 1.087 247 L CA 0.791 55.678 54.840 0.077 0.000 0.767 247 L CB -0.449 41.658 42.059 0.080 0.000 0.917 247 L HN 0.205 nan 8.230 nan 0.000 0.441 248 R N -0.038 120.565 120.500 0.172 0.000 2.113 248 R HA -0.255 4.081 4.340 -0.007 0.000 0.244 248 R C 2.213 178.669 176.300 0.260 0.000 1.142 248 R CA 1.731 57.974 56.100 0.240 0.000 0.953 248 R CB -0.743 29.730 30.300 0.289 0.000 0.860 248 R HN 0.176 nan 8.270 nan 0.000 0.438 249 L N 0.894 122.261 121.223 0.240 0.000 2.013 249 L HA -0.181 4.154 4.340 -0.007 0.000 0.212 249 L C 2.134 179.019 176.870 0.025 0.000 1.073 249 L CA 1.667 56.483 54.840 -0.040 0.000 0.753 249 L CB -0.476 41.541 42.059 -0.071 0.000 0.890 249 L HN -0.054 nan 8.230 nan 0.000 0.432 250 V N 0.179 120.158 119.914 0.108 0.000 2.332 250 V HA -0.321 3.795 4.120 -0.007 0.000 0.248 250 V C 2.824 178.953 176.094 0.058 0.000 1.055 250 V CA 1.750 64.098 62.300 0.080 0.000 1.038 250 V CB -1.510 30.282 31.823 -0.052 0.000 0.651 250 V HN 0.645 nan 8.190 nan 0.000 0.450 251 A N -0.116 122.751 122.820 0.078 0.000 1.902 251 A HA -0.261 4.055 4.320 -0.007 0.000 0.217 251 A C 2.192 179.816 177.584 0.066 0.000 1.181 251 A CA 2.025 54.110 52.037 0.081 0.000 0.623 251 A CB -0.529 18.532 19.000 0.102 0.000 0.818 251 A HN 0.569 nan 8.150 nan 0.000 0.443 252 E N 0.025 120.260 120.200 0.059 0.000 2.058 252 E HA -0.150 4.196 4.350 -0.007 0.000 0.194 252 E C 1.804 178.401 176.600 -0.005 0.000 0.997 252 E CA 1.753 58.165 56.400 0.020 0.000 0.801 252 E CB -0.449 29.180 29.700 -0.117 0.000 0.746 252 E HN 0.249 nan 8.360 nan 0.000 0.450 253 V N 0.403 120.317 119.914 -0.001 0.000 2.343 253 V HA -0.243 3.872 4.120 -0.007 0.000 0.247 253 V C 2.278 178.397 176.094 0.041 0.000 1.051 253 V CA 2.274 64.598 62.300 0.040 0.000 1.036 253 V CB -0.536 31.381 31.823 0.157 0.000 0.654 253 V HN 0.287 nan 8.190 nan 0.000 0.451 254 E N 0.087 120.310 120.200 0.039 0.000 2.152 254 E HA -0.134 4.212 4.350 -0.007 0.000 0.192 254 E C 2.248 178.859 176.600 0.018 0.000 0.983 254 E CA 1.177 57.591 56.400 0.023 0.000 0.818 254 E CB -0.128 29.583 29.700 0.018 0.000 0.758 254 E HN 0.742 nan 8.360 nan 0.000 0.467 255 E N 0.209 120.425 120.200 0.027 0.000 2.511 255 E HA 0.058 4.404 4.350 -0.007 0.000 0.196 255 E C 0.588 177.201 176.600 0.021 0.000 1.066 255 E CA 0.314 56.730 56.400 0.026 0.000 0.871 255 E CB -0.062 29.661 29.700 0.039 0.000 0.863 255 E HN 0.036 nan 8.360 nan 0.000 0.520 256 S N 2.561 118.272 115.700 0.017 0.000 2.481 256 S HA 0.409 4.875 4.470 -0.007 0.000 0.276 256 S C -2.146 172.458 174.600 0.008 0.000 1.247 256 S CA -1.015 57.193 58.200 0.015 0.000 1.053 256 S CB 1.083 64.289 63.200 0.011 0.000 0.925 256 S HN 0.323 nan 8.310 nan 0.000 0.491 257 P HA 0.264 nan 4.420 nan 0.000 0.268 257 P C -0.018 177.281 177.300 -0.003 0.000 1.205 257 P CA -0.095 63.006 63.100 0.002 0.000 0.771 257 P CB 0.206 31.910 31.700 0.006 0.000 0.858 258 E N 0.524 120.717 120.200 -0.012 0.000 2.344 258 E HA 0.306 4.652 4.350 -0.007 0.000 0.270 258 E C 0.825 177.413 176.600 -0.020 0.000 1.021 258 E CA 0.207 56.596 56.400 -0.019 0.000 0.887 258 E CB -0.399 29.285 29.700 -0.027 0.000 0.997 258 E HN 0.640 nan 8.360 nan 0.000 0.429 259 T N -2.114 112.426 114.554 -0.023 0.000 3.111 259 T HA 0.598 4.943 4.350 -0.007 0.000 0.284 259 T C 0.729 175.401 174.700 -0.046 0.000 0.983 259 T CA 0.515 62.601 62.100 -0.024 0.000 0.900 259 T CB 0.410 69.276 68.868 -0.004 0.000 1.132 259 T HN 1.012 nan 8.240 nan 0.000 0.531 260 A N 0.749 123.532 122.820 -0.061 0.000 2.256 260 A HA 0.932 5.248 4.320 -0.007 0.000 0.318 260 A C 1.786 179.292 177.584 -0.130 0.000 1.103 260 A CA -0.215 51.766 52.037 -0.093 0.000 0.860 260 A CB 0.421 19.370 19.000 -0.085 0.000 1.182 260 A HN 0.465 nan 8.150 nan 0.000 0.501 261 A N -0.364 122.345 122.820 -0.185 0.000 1.972 261 A HA 0.065 4.381 4.320 -0.007 0.000 0.219 261 A C 0.730 177.959 177.584 -0.593 0.000 1.169 261 A CA 1.741 53.561 52.037 -0.362 0.000 0.635 261 A CB -0.574 18.200 19.000 -0.376 0.000 0.810 261 A HN 0.868 nan 8.150 nan 0.000 0.446 262 H N -1.672 117.359 119.070 -0.064 0.000 2.806 262 H HA 0.426 4.978 4.556 -0.007 0.000 0.367 262 H C -2.766 172.524 175.328 -0.063 0.000 1.136 262 H CA -1.988 54.025 56.048 -0.058 0.000 1.178 262 H CB 1.369 31.096 29.762 -0.059 0.000 1.718 262 H HN 0.040 nan 8.280 nan 0.000 0.540 263 P HA 0.103 nan 4.420 nan 0.000 0.264 263 P C 0.060 177.356 177.300 -0.008 0.000 1.193 263 P CA 0.102 63.202 63.100 0.000 0.000 0.763 263 P CB 0.851 32.543 31.700 -0.014 0.000 0.810 264 G N 3.239 112.023 108.800 -0.028 0.000 2.685 264 G HA2 0.642 4.597 3.960 -0.007 0.000 0.298 264 G HA3 0.642 4.597 3.960 -0.007 0.000 0.298 264 G C -2.944 171.928 174.900 -0.046 0.000 1.277 264 G CA -1.675 43.405 45.100 -0.032 0.000 0.986 264 G HN 0.257 nan 8.290 nan 0.000 0.487 265 P HA 0.263 nan 4.420 nan 0.000 0.271 265 P C -0.268 177.012 177.300 -0.034 0.000 1.218 265 P CA -0.215 62.865 63.100 -0.033 0.000 0.780 265 P CB 0.845 32.581 31.700 0.059 0.000 0.901 266 I N 1.650 122.192 120.570 -0.046 0.000 2.416 266 I HA 0.070 4.236 4.170 -0.007 0.000 0.288 266 I C 0.277 176.458 176.117 0.105 0.000 1.051 266 I CA -0.461 60.863 61.300 0.041 0.000 1.375 266 I CB 0.646 38.713 38.000 0.112 0.000 1.407 266 I HN 0.002 nan 8.210 nan 0.000 0.516 267 V N 7.905 127.849 119.914 0.051 0.000 2.461 267 V HA 0.228 4.344 4.120 -0.007 0.000 0.275 267 V C 0.134 176.269 176.094 0.067 0.000 1.047 267 V CA -0.317 62.012 62.300 0.048 0.000 0.955 267 V CB 1.425 33.236 31.823 -0.019 0.000 0.988 267 V HN 0.402 nan 8.190 nan 0.000 0.471 268 V N 5.685 125.642 119.914 0.072 0.000 2.588 268 V HA 0.617 4.733 4.120 -0.007 0.000 0.304 268 V C -0.557 175.549 176.094 0.021 0.000 1.042 268 V CA -0.660 61.618 62.300 -0.037 0.000 0.877 268 V CB 1.732 33.541 31.823 -0.023 0.000 0.996 268 V HN 1.165 nan 8.190 nan 0.000 0.425 269 H N 1.637 120.653 119.070 -0.089 0.000 2.985 269 H HA 0.944 5.495 4.556 -0.007 0.000 0.360 269 H C -0.624 174.646 175.328 -0.096 0.000 1.221 269 H CA -0.351 55.655 56.048 -0.070 0.000 1.121 269 H CB 2.185 31.922 29.762 -0.041 0.000 1.854 269 H HN 0.715 nan 8.280 nan 0.000 0.551 270 S N 0.019 115.758 115.700 0.064 0.000 2.643 270 S HA 0.262 4.728 4.470 -0.007 0.000 0.270 270 S C 0.722 175.390 174.600 0.114 0.000 1.166 270 S CA -0.385 57.822 58.200 0.012 0.000 0.815 270 S CB 0.817 63.921 63.200 -0.160 0.000 1.139 270 S HN 1.173 nan 8.310 nan 0.000 0.472 271 S N 0.852 116.614 115.700 0.105 0.000 2.380 271 S HA -0.177 4.288 4.470 -0.007 0.000 0.229 271 S C 1.726 176.464 174.600 0.230 0.000 1.043 271 S CA 1.379 59.678 58.200 0.165 0.000 1.038 271 S CB -1.111 62.205 63.200 0.193 0.000 0.872 271 S HN 1.513 nan 8.310 nan 0.000 0.456 272 A N 0.306 123.233 122.820 0.179 0.000 2.169 272 A HA 0.600 4.916 4.320 -0.007 0.000 0.210 272 A C 1.786 179.435 177.584 0.107 0.000 1.168 272 A CA 0.637 52.795 52.037 0.202 0.000 0.813 272 A CB -0.780 18.229 19.000 0.016 0.000 0.861 272 A HN 1.675 nan 8.150 nan 0.000 0.481 273 G N -0.100 108.730 108.800 0.050 0.000 2.176 273 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.252 273 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.252 273 G C 0.662 175.567 174.900 0.008 0.000 1.024 273 G CA 1.032 46.148 45.100 0.027 0.000 0.755 273 G HN 1.300 nan 8.290 nan 0.000 0.507 274 I N -4.755 115.807 120.570 -0.012 0.000 4.193 274 I HA 0.486 4.652 4.170 -0.007 0.000 0.287 274 I C 2.096 178.189 176.117 -0.040 0.000 1.175 274 I CA 0.791 62.092 61.300 0.002 0.000 1.320 274 I CB -0.476 37.573 38.000 0.081 0.000 1.523 274 I HN 0.040 nan 8.210 nan 0.000 0.450 275 G N 1.703 110.446 108.800 -0.096 0.000 2.547 275 G HA2 -0.042 3.914 3.960 -0.007 0.000 0.214 275 G HA3 -0.042 3.914 3.960 -0.007 0.000 0.214 275 G C 1.672 176.444 174.900 -0.214 0.000 1.254 275 G CA 0.611 45.637 45.100 -0.123 0.000 0.817 275 G HN 0.206 nan 8.290 nan 0.000 0.551 276 R N -0.256 119.985 120.500 -0.431 0.000 2.092 276 R HA -0.001 4.335 4.340 -0.007 0.000 0.231 276 R C 2.878 178.856 176.300 -0.537 0.000 1.119 276 R CA 1.568 57.161 56.100 -0.845 0.000 0.970 276 R CB -0.671 28.915 30.300 -1.189 0.000 0.864 276 R HN 0.290 nan 8.270 nan 0.000 0.440 277 T N -0.014 114.356 114.554 -0.307 0.000 2.684 277 T HA -0.158 4.188 4.350 -0.007 0.000 0.267 277 T C 1.891 176.540 174.700 -0.084 0.000 1.036 277 T CA 1.652 63.659 62.100 -0.155 0.000 1.148 277 T CB -0.550 68.261 68.868 -0.095 0.000 0.863 277 T HN 0.564 nan 8.240 nan 0.000 0.436 278 G N 0.105 108.858 108.800 -0.079 0.000 2.402 278 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.216 278 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.216 278 G C 1.927 176.820 174.900 -0.012 0.000 1.162 278 G CA 1.020 46.098 45.100 -0.036 0.000 0.777 278 G HN 0.546 nan 8.290 nan 0.000 0.539 279 C N -0.123 119.188 119.300 0.020 0.000 2.429 279 C HA -0.010 4.445 4.460 -0.007 0.000 0.277 279 C C 2.431 177.498 174.990 0.128 0.000 1.262 279 C CA 0.743 59.847 59.018 0.144 0.000 1.733 279 C CB -1.194 26.759 27.740 0.355 0.000 2.010 279 C HN 0.481 nan 8.230 nan 0.000 0.483 280 F N 1.499 121.424 119.950 -0.041 0.000 2.102 280 F HA -0.070 4.453 4.527 -0.007 0.000 0.298 280 F C 2.093 177.796 175.800 -0.162 0.000 1.105 280 F CA 1.589 59.552 58.000 -0.063 0.000 1.239 280 F CB -0.420 38.494 39.000 -0.144 0.000 0.991 280 F HN 0.140 nan 8.300 nan 0.000 0.474 281 I N 0.303 120.683 120.570 -0.316 0.000 2.252 281 I HA -0.269 3.897 4.170 -0.007 0.000 0.245 281 I C 2.707 178.559 176.117 -0.443 0.000 1.102 281 I CA 1.125 62.077 61.300 -0.580 0.000 1.385 281 I CB -0.908 36.739 38.000 -0.588 0.000 1.064 281 I HN 0.264 nan 8.210 nan 0.000 0.414 282 A N 0.406 123.073 122.820 -0.254 0.000 1.908 282 A HA -0.221 4.095 4.320 -0.007 0.000 0.218 282 A C 2.377 179.825 177.584 -0.227 0.000 1.181 282 A CA 2.505 54.441 52.037 -0.167 0.000 0.627 282 A CB -1.132 17.833 19.000 -0.058 0.000 0.818 282 A HN 0.378 nan 8.150 nan 0.000 0.445 283 T N -0.562 113.826 114.554 -0.277 0.000 2.652 283 T HA -0.183 4.163 4.350 -0.007 0.000 0.267 283 T C 2.175 176.620 174.700 -0.424 0.000 1.039 283 T CA 1.475 63.376 62.100 -0.332 0.000 1.153 283 T CB -0.284 68.393 68.868 -0.317 0.000 0.863 283 T HN 0.369 nan 8.240 nan 0.000 0.428 284 R N 0.841 121.007 120.500 -0.557 0.000 2.080 284 R HA -0.016 4.320 4.340 -0.007 0.000 0.236 284 R C 2.451 178.593 176.300 -0.263 0.000 1.137 284 R CA 1.482 57.305 56.100 -0.463 0.000 0.943 284 R CB -0.931 29.055 30.300 -0.524 0.000 0.846 284 R HN 0.467 nan 8.270 nan 0.000 0.431 285 I N -0.308 120.156 120.570 -0.177 0.000 2.163 285 I HA -0.215 3.951 4.170 -0.007 0.000 0.243 285 I C 2.496 178.575 176.117 -0.064 0.000 1.085 285 I CA 1.562 62.842 61.300 -0.032 0.000 1.347 285 I CB -0.805 37.201 38.000 0.009 0.000 1.044 285 I HN 0.314 nan 8.210 nan 0.000 0.408 286 G N 0.179 108.887 108.800 -0.153 0.000 2.440 286 G HA2 -0.267 3.688 3.960 -0.007 0.000 0.218 286 G HA3 -0.267 3.688 3.960 -0.007 0.000 0.218 286 G C 1.702 176.462 174.900 -0.233 0.000 1.154 286 G CA 1.135 46.132 45.100 -0.172 0.000 0.767 286 G HN 0.431 nan 8.290 nan 0.000 0.552 287 C N 0.111 119.155 119.300 -0.427 0.000 2.429 287 C HA -0.047 4.409 4.460 -0.007 0.000 0.277 287 C C 2.962 177.718 174.990 -0.389 0.000 1.262 287 C CA 1.065 59.610 59.018 -0.788 0.000 1.733 287 C CB -1.016 25.941 27.740 -1.305 0.000 2.010 287 C HN 0.542 nan 8.230 nan 0.000 0.483 288 Q N 0.168 119.815 119.800 -0.255 0.000 2.124 288 Q HA -0.223 4.113 4.340 -0.007 0.000 0.202 288 Q C 2.323 178.265 176.000 -0.097 0.000 0.977 288 Q CA 1.429 57.103 55.803 -0.214 0.000 0.850 288 Q CB -0.208 28.368 28.738 -0.270 0.000 0.901 288 Q HN 0.729 nan 8.270 nan 0.000 0.429 289 Q N 0.232 120.086 119.800 0.090 0.000 2.079 289 Q HA -0.120 4.216 4.340 -0.007 0.000 0.200 289 Q C 2.183 178.243 176.000 0.099 0.000 0.974 289 Q CA 0.956 56.884 55.803 0.208 0.000 0.840 289 Q CB -0.038 28.785 28.738 0.141 0.000 0.898 289 Q HN 0.384 nan 8.270 nan 0.000 0.430 290 L N 0.697 121.955 121.223 0.058 0.000 2.017 290 L HA -0.216 4.120 4.340 -0.007 0.000 0.208 290 L C 2.591 179.533 176.870 0.120 0.000 1.073 290 L CA 1.303 56.203 54.840 0.100 0.000 0.745 290 L CB -0.412 41.748 42.059 0.168 0.000 0.894 290 L HN 0.167 nan 8.230 nan 0.000 0.432 291 K N 0.231 120.722 120.400 0.152 0.000 2.026 291 K HA -0.187 4.128 4.320 -0.007 0.000 0.208 291 K C 2.104 178.722 176.600 0.030 0.000 1.048 291 K CA 1.487 57.837 56.287 0.106 0.000 0.929 291 K CB -0.099 32.474 32.500 0.122 0.000 0.713 291 K HN 0.267 nan 8.250 nan 0.000 0.439 292 A N 0.997 123.816 122.820 -0.002 0.000 1.929 292 A HA -0.062 4.254 4.320 -0.007 0.000 0.216 292 A C 1.745 179.359 177.584 0.050 0.000 1.176 292 A CA 1.163 53.199 52.037 -0.002 0.000 0.628 292 A CB -0.108 18.861 19.000 -0.051 0.000 0.816 292 A HN 0.345 nan 8.150 nan 0.000 0.444 293 R N -2.404 118.140 120.500 0.073 0.000 2.487 293 R HA 0.258 4.594 4.340 -0.007 0.000 0.272 293 R C 1.047 177.380 176.300 0.055 0.000 0.928 293 R CA 0.453 56.595 56.100 0.071 0.000 1.077 293 R CB 0.336 30.692 30.300 0.094 0.000 1.265 293 R HN 0.597 nan 8.270 nan 0.000 0.537 294 G N 2.783 111.615 108.800 0.054 0.000 2.258 294 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.274 294 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.274 294 G C -0.173 174.758 174.900 0.052 0.000 1.021 294 G CA 1.278 46.408 45.100 0.050 0.000 0.798 294 G HN 0.552 nan 8.290 nan 0.000 0.507 295 E N -2.606 117.623 120.200 0.049 0.000 2.445 295 E HA 0.771 5.117 4.350 -0.007 0.000 0.279 295 E C -1.447 175.167 176.600 0.023 0.000 1.018 295 E CA -1.077 55.346 56.400 0.038 0.000 0.816 295 E CB 2.421 32.145 29.700 0.041 0.000 1.356 295 E HN 0.814 nan 8.360 nan 0.000 0.462 296 V N 0.522 120.434 119.914 -0.003 0.000 2.932 296 V HA 0.372 4.488 4.120 -0.007 0.000 0.307 296 V C -1.977 174.092 176.094 -0.041 0.000 1.147 296 V CA -0.569 61.713 62.300 -0.029 0.000 0.951 296 V CB 2.162 33.941 31.823 -0.074 0.000 1.031 296 V HN 0.833 nan 8.190 nan 0.000 0.426 297 D N 4.874 125.253 120.400 -0.035 0.000 2.458 297 D HA 0.391 5.027 4.640 -0.007 0.000 0.258 297 D C 0.956 177.243 176.300 -0.023 0.000 1.134 297 D CA -0.198 53.793 54.000 -0.015 0.000 0.915 297 D CB 0.939 41.742 40.800 0.004 0.000 1.028 297 D HN 0.498 nan 8.370 nan 0.000 0.508 298 I N 2.094 122.624 120.570 -0.067 0.000 2.252 298 I HA -0.203 3.963 4.170 -0.007 0.000 0.245 298 I C 2.141 178.328 176.117 0.117 0.000 1.102 298 I CA 0.411 61.658 61.300 -0.089 0.000 1.385 298 I CB -0.039 37.721 38.000 -0.399 0.000 1.064 298 I HN 0.353 nan 8.210 nan 0.000 0.414 299 L N 1.340 122.696 121.223 0.222 0.000 2.012 299 L HA -0.126 4.210 4.340 -0.007 0.000 0.210 299 L C 2.333 179.298 176.870 0.158 0.000 1.073 299 L CA 2.345 57.369 54.840 0.306 0.000 0.748 299 L CB -1.338 40.910 42.059 0.315 0.000 0.891 299 L HN 0.201 nan 8.230 nan 0.000 0.431 300 G N -0.570 108.279 108.800 0.081 0.000 2.422 300 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.218 300 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.218 300 G C 1.657 176.568 174.900 0.020 0.000 1.146 300 G CA 1.028 46.140 45.100 0.020 0.000 0.769 300 G HN 0.484 nan 8.290 nan 0.000 0.547 301 I N 0.384 120.970 120.570 0.026 0.000 2.179 301 I HA -0.176 3.990 4.170 -0.007 0.000 0.242 301 I C 2.763 178.906 176.117 0.043 0.000 1.088 301 I CA 0.684 61.992 61.300 0.014 0.000 1.357 301 I CB -0.239 37.756 38.000 -0.009 0.000 1.051 301 I HN 0.029 nan 8.210 nan 0.000 0.409 302 V N 0.005 119.982 119.914 0.105 0.000 2.407 302 V HA -0.304 3.812 4.120 -0.007 0.000 0.248 302 V C 2.557 178.692 176.094 0.069 0.000 1.055 302 V CA 1.666 64.042 62.300 0.126 0.000 1.049 302 V CB -0.627 31.353 31.823 0.261 0.000 0.662 302 V HN 0.572 nan 8.190 nan 0.000 0.455 303 C N -0.652 118.690 119.300 0.071 0.000 2.432 303 C HA -0.207 4.249 4.460 -0.007 0.000 0.277 303 C C 2.842 177.844 174.990 0.020 0.000 1.249 303 C CA 1.556 60.605 59.018 0.051 0.000 1.725 303 C CB -0.943 26.826 27.740 0.048 0.000 2.028 303 C HN 0.651 nan 8.230 nan 0.000 0.477 304 Q N 0.282 120.088 119.800 0.010 0.000 2.084 304 Q HA -0.154 4.182 4.340 -0.007 0.000 0.202 304 Q C 2.171 178.176 176.000 0.009 0.000 0.978 304 Q CA 1.431 57.235 55.803 0.002 0.000 0.844 304 Q CB -0.169 28.566 28.738 -0.006 0.000 0.898 304 Q HN 0.670 nan 8.270 nan 0.000 0.426 305 L N 0.236 121.465 121.223 0.010 0.000 2.042 305 L HA -0.223 4.113 4.340 -0.007 0.000 0.210 305 L C 2.664 179.529 176.870 -0.010 0.000 1.076 305 L CA 1.321 56.164 54.840 0.004 0.000 0.749 305 L CB -0.512 41.546 42.059 -0.002 0.000 0.893 305 L HN 0.226 nan 8.230 nan 0.000 0.432 306 R N 0.041 120.527 120.500 -0.024 0.000 2.148 306 R HA -0.093 4.243 4.340 -0.007 0.000 0.227 306 R C 2.223 178.496 176.300 -0.046 0.000 1.103 306 R CA 1.001 57.064 56.100 -0.062 0.000 0.983 306 R CB -0.402 29.841 30.300 -0.095 0.000 0.874 306 R HN 0.396 nan 8.270 nan 0.000 0.451 307 L N 0.663 121.877 121.223 -0.016 0.000 2.141 307 L HA -0.163 4.173 4.340 -0.007 0.000 0.209 307 L C 1.539 178.414 176.870 0.008 0.000 1.094 307 L CA 1.093 55.931 54.840 -0.003 0.000 0.763 307 L CB -0.227 41.834 42.059 0.004 0.000 0.908 307 L HN 0.069 nan 8.230 nan 0.000 0.437 308 D N -0.645 119.764 120.400 0.014 0.000 2.216 308 D HA 0.030 4.666 4.640 -0.007 0.000 0.208 308 D C 0.808 177.124 176.300 0.027 0.000 0.960 308 D CA 0.670 54.691 54.000 0.035 0.000 0.861 308 D CB 0.401 41.233 40.800 0.054 0.000 0.985 308 D HN 0.094 nan 8.370 nan 0.000 0.493 309 R N 0.001 120.505 120.500 0.007 0.000 2.515 309 R HA 0.449 4.785 4.340 -0.007 0.000 0.278 309 R C -0.415 175.864 176.300 -0.035 0.000 1.107 309 R CA -0.461 55.642 56.100 0.006 0.000 0.945 309 R CB 1.495 31.804 30.300 0.014 0.000 1.219 309 R HN -0.024 nan 8.270 nan 0.000 0.434 310 G N 0.879 109.657 108.800 -0.038 0.000 2.432 310 G HA2 0.365 4.320 3.960 -0.007 0.000 0.239 310 G HA3 0.365 4.320 3.960 -0.007 0.000 0.239 310 G C 0.967 175.644 174.900 -0.372 0.000 1.291 310 G CA 0.549 45.510 45.100 -0.231 0.000 0.863 310 G HN 1.120 nan 8.290 nan 0.000 0.560 311 G N 1.139 109.517 108.800 -0.703 0.000 2.176 311 G HA2 -0.264 3.691 3.960 -0.007 0.000 0.253 311 G HA3 -0.264 3.691 3.960 -0.007 0.000 0.253 311 G C 0.661 175.492 174.900 -0.115 0.000 0.979 311 G CA 0.344 45.121 45.100 -0.538 0.000 0.641 311 G HN 0.653 nan 8.290 nan 0.000 0.530 312 M N 0.246 119.794 119.600 -0.087 0.000 2.260 312 M HA 0.352 4.828 4.480 -0.007 0.000 0.348 312 M C 1.080 177.419 176.300 0.064 0.000 1.342 312 M CA 0.411 55.708 55.300 -0.005 0.000 1.040 312 M CB -0.499 32.094 32.600 -0.013 0.000 1.810 312 M HN 0.593 nan 8.290 nan 0.000 0.453 313 I N 2.319 122.948 120.570 0.099 0.000 8.342 313 I HA -0.308 3.858 4.170 -0.007 0.000 0.126 313 I C 1.163 177.452 176.117 0.287 0.000 1.849 313 I CA 0.695 62.110 61.300 0.193 0.000 2.049 313 I CB -0.678 37.510 38.000 0.314 0.000 3.803 313 I HN 0.879 nan 8.210 nan 0.000 0.173 314 Q N 2.199 122.119 119.800 0.200 0.000 2.384 314 Q HA 0.211 4.546 4.340 -0.007 0.000 0.207 314 Q C 0.372 176.559 176.000 0.311 0.000 0.904 314 Q CA 0.841 56.802 55.803 0.263 0.000 0.933 314 Q CB 0.945 29.786 28.738 0.170 0.000 1.077 314 Q HN 0.662 nan 8.270 nan 0.000 0.522 315 T N -0.150 114.441 114.554 0.062 0.000 2.900 315 T HA 0.573 4.919 4.350 -0.007 0.000 0.295 315 T C 0.349 174.586 174.700 -0.772 0.000 1.044 315 T CA -0.038 61.985 62.100 -0.129 0.000 0.995 315 T CB 1.795 70.664 68.868 0.003 0.000 1.072 315 T HN 0.206 nan 8.240 nan 0.000 0.473 316 A N 1.575 123.992 122.820 -0.671 0.000 1.933 316 A HA -0.070 4.246 4.320 -0.007 0.000 0.218 316 A C 1.986 179.437 177.584 -0.221 0.000 1.175 316 A CA 2.025 53.701 52.037 -0.601 0.000 0.628 316 A CB -0.579 18.366 19.000 -0.091 0.000 0.814 316 A HN 0.949 nan 8.150 nan 0.000 0.444 317 E N -0.293 119.841 120.200 -0.111 0.000 2.085 317 E HA -0.286 4.059 4.350 -0.007 0.000 0.194 317 E C 2.140 178.761 176.600 0.034 0.000 0.994 317 E CA 1.596 57.985 56.400 -0.018 0.000 0.801 317 E CB -0.169 29.527 29.700 -0.007 0.000 0.743 317 E HN 0.777 nan 8.360 nan 0.000 0.453 318 Q N -0.894 118.909 119.800 0.006 0.000 2.119 318 Q HA -0.194 4.142 4.340 -0.007 0.000 0.201 318 Q C 1.936 178.042 176.000 0.176 0.000 0.972 318 Q CA 1.418 57.296 55.803 0.126 0.000 0.847 318 Q CB -0.207 28.602 28.738 0.117 0.000 0.903 318 Q HN 0.383 nan 8.270 nan 0.000 0.433 319 Y N 1.657 121.868 120.300 -0.148 0.000 2.145 319 Y HA -0.274 4.275 4.550 -0.002 0.000 0.286 319 Y C 2.148 178.141 175.900 0.154 0.000 1.145 319 Y CA 1.842 59.928 58.100 -0.023 0.000 1.148 319 Y CB -0.099 38.237 38.460 -0.207 0.000 0.981 319 Y HN 0.092 nan 8.280 nan 0.000 0.507 320 Q N -1.435 118.431 119.800 0.110 0.000 2.096 320 Q HA -0.229 4.107 4.340 -0.007 0.000 0.204 320 Q C 2.130 178.217 176.000 0.145 0.000 0.982 320 Q CA 1.961 57.792 55.803 0.047 0.000 0.850 320 Q CB -0.508 28.250 28.738 0.034 0.000 0.901 320 Q HN 0.540 nan 8.270 nan 0.000 0.422 321 F N 0.592 120.562 119.950 0.033 0.000 2.293 321 F HA -0.160 4.362 4.527 -0.008 0.000 0.300 321 F C 1.749 177.591 175.800 0.070 0.000 1.086 321 F CA 0.572 58.605 58.000 0.055 0.000 1.375 321 F CB -0.002 39.010 39.000 0.020 0.000 1.045 321 F HN 0.083 nan 8.300 nan 0.000 0.516 322 L N 0.085 121.368 121.223 0.102 0.000 2.056 322 L HA -0.186 4.150 4.340 -0.007 0.000 0.207 322 L C 2.161 178.908 176.870 -0.205 0.000 1.078 322 L CA 2.075 56.875 54.840 -0.066 0.000 0.749 322 L CB -1.236 40.801 42.059 -0.036 0.000 0.901 322 L HN 0.114 nan 8.230 nan 0.000 0.433 323 H N -1.959 116.975 119.070 -0.227 0.000 2.353 323 H HA -0.179 4.372 4.556 -0.008 0.000 0.300 323 H C 2.181 177.391 175.328 -0.197 0.000 1.090 323 H CA 1.964 57.880 56.048 -0.221 0.000 1.327 323 H CB -0.303 29.330 29.762 -0.215 0.000 1.383 323 H HN 0.604 nan 8.280 nan 0.000 0.508 324 H N -0.154 118.823 119.070 -0.154 0.000 2.321 324 H HA -0.113 4.438 4.556 -0.007 0.000 0.300 324 H C 1.902 177.037 175.328 -0.322 0.000 1.087 324 H CA 2.218 58.123 56.048 -0.238 0.000 1.319 324 H CB -0.267 29.327 29.762 -0.280 0.000 1.379 324 H HN 0.217 nan 8.280 nan 0.000 0.501 325 T N 0.770 114.963 114.554 -0.602 0.000 2.821 325 T HA -0.077 4.269 4.350 -0.007 0.000 0.267 325 T C 2.177 176.671 174.700 -0.344 0.000 1.046 325 T CA 1.376 63.140 62.100 -0.560 0.000 1.139 325 T CB -0.213 68.356 68.868 -0.498 0.000 0.871 325 T HN 0.248 nan 8.240 nan 0.000 0.454 326 L N 0.578 121.628 121.223 -0.287 0.000 2.156 326 L HA 0.050 4.386 4.340 -0.007 0.000 0.208 326 L C 2.984 179.776 176.870 -0.131 0.000 1.095 326 L CA 0.858 55.588 54.840 -0.185 0.000 0.770 326 L CB -0.567 41.355 42.059 -0.228 0.000 0.914 326 L HN 0.226 nan 8.230 nan 0.000 0.439 327 A N 0.002 122.700 122.820 -0.203 0.000 1.930 327 A HA -0.192 4.124 4.320 -0.007 0.000 0.217 327 A C 2.191 179.657 177.584 -0.197 0.000 1.175 327 A CA 1.350 53.279 52.037 -0.181 0.000 0.627 327 A CB -0.532 18.358 19.000 -0.184 0.000 0.815 327 A HN 0.307 nan 8.150 nan 0.000 0.443 328 L N -1.585 119.462 121.223 -0.293 0.000 2.017 328 L HA -0.132 4.204 4.340 -0.007 0.000 0.208 328 L C 2.298 179.090 176.870 -0.130 0.000 1.073 328 L CA 2.346 57.036 54.840 -0.249 0.000 0.745 328 L CB -0.916 40.933 42.059 -0.351 0.000 0.894 328 L HN 0.524 nan 8.230 nan 0.000 0.432 329 Y N 0.211 120.389 120.300 -0.204 0.000 2.165 329 Y HA -0.248 4.299 4.550 -0.006 0.000 0.286 329 Y C 2.378 178.206 175.900 -0.119 0.000 1.155 329 Y CA 1.914 59.926 58.100 -0.147 0.000 1.164 329 Y CB -0.592 37.778 38.460 -0.150 0.000 0.978 329 Y HN 0.262 nan 8.280 nan 0.000 0.513 330 A N 0.138 122.923 122.820 -0.060 0.000 1.908 330 A HA -0.162 4.154 4.320 -0.007 0.000 0.218 330 A C 2.451 179.930 177.584 -0.175 0.000 1.181 330 A CA 1.852 53.819 52.037 -0.117 0.000 0.627 330 A CB -1.727 17.242 19.000 -0.052 0.000 0.818 330 A HN 0.601 nan 8.150 nan 0.000 0.445 331 G N -1.358 107.348 108.800 -0.156 0.000 2.471 331 G HA2 -0.112 3.843 3.960 -0.007 0.000 0.219 331 G HA3 -0.112 3.843 3.960 -0.007 0.000 0.219 331 G C 1.470 176.276 174.900 -0.156 0.000 1.125 331 G CA 0.797 45.816 45.100 -0.136 0.000 0.775 331 G HN 0.659 nan 8.290 nan 0.000 0.548 332 Q N -0.557 119.112 119.800 -0.219 0.000 2.424 332 Q HA 0.267 4.603 4.340 -0.007 0.000 0.204 332 Q C 0.589 176.422 176.000 -0.278 0.000 0.933 332 Q CA -0.371 55.297 55.803 -0.224 0.000 0.929 332 Q CB 0.210 28.816 28.738 -0.219 0.000 1.037 332 Q HN 0.364 nan 8.270 nan 0.000 0.511 333 L N 2.697 123.712 121.223 -0.346 0.000 2.485 333 L HA 0.071 4.407 4.340 -0.007 0.000 0.275 333 L C -1.914 174.855 176.870 -0.168 0.000 1.207 333 L CA -1.580 53.076 54.840 -0.306 0.000 0.855 333 L CB 0.009 41.903 42.059 -0.275 0.000 1.114 333 L HN -0.055 nan 8.230 nan 0.000 0.485 334 P HA 0.242 nan 4.420 nan 0.000 0.267 334 P C -0.761 176.502 177.300 -0.062 0.000 1.205 334 P CA 0.174 63.226 63.100 -0.081 0.000 0.765 334 P CB 0.946 32.608 31.700 -0.063 0.000 0.828 335 E N 0.000 120.171 120.200 -0.049 0.000 2.725 335 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 335 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 335 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440