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 2fjg_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIS DYWIHWVRQA PGKGLEWVAG DATA SEQUENCE ITPAGGYTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARFV DATA SEQUENCE FFLPYAMDYW GQGTLVTVSS ASTKGPSVFP LAPSSXXXXX GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP KSC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.587 176.600 -0.022 0.000 1.382 1 E CA 0.000 56.408 56.400 0.013 0.000 0.976 1 E CB 0.000 29.717 29.700 0.028 0.000 0.812 2 V N 4.717 124.576 119.914 -0.092 0.000 2.599 2 V HA 0.070 4.190 4.120 0.000 0.000 0.300 2 V C 0.428 176.365 176.094 -0.262 0.000 1.034 2 V CA 0.921 63.072 62.300 -0.247 0.000 1.115 2 V CB 0.757 32.158 31.823 -0.702 0.000 0.934 2 V HN 0.679 nan 8.190 nan 0.000 0.485 3 Q N 4.147 123.885 119.800 -0.105 0.000 2.685 3 Q HA 0.688 5.029 4.340 0.000 0.000 0.301 3 Q C -2.214 173.824 176.000 0.064 0.000 0.924 3 Q CA -1.146 54.647 55.803 -0.016 0.000 0.755 3 Q CB 1.841 30.609 28.738 0.050 0.000 1.470 3 Q HN 0.379 nan 8.270 nan 0.000 0.434 4 L N 1.386 122.661 121.223 0.088 0.000 2.319 4 L HA 0.505 4.845 4.340 0.000 0.000 0.281 4 L C -1.114 175.788 176.870 0.053 0.000 1.005 4 L CA -0.561 54.318 54.840 0.064 0.000 0.828 4 L CB 2.028 44.125 42.059 0.064 0.000 1.227 4 L HN 0.595 nan 8.230 nan 0.000 0.415 5 V N 3.916 123.843 119.914 0.022 0.000 2.328 5 V HA 0.379 4.499 4.120 0.000 0.000 0.278 5 V C 0.176 176.293 176.094 0.038 0.000 1.021 5 V CA -0.833 61.488 62.300 0.034 0.000 0.838 5 V CB 1.032 32.867 31.823 0.020 0.000 0.999 5 V HN 0.784 nan 8.190 nan 0.000 0.447 6 E N 4.260 124.501 120.200 0.068 0.000 2.283 6 E HA 0.798 5.148 4.350 0.000 0.000 0.271 6 E C -0.391 176.259 176.600 0.083 0.000 1.031 6 E CA -0.612 55.846 56.400 0.097 0.000 0.868 6 E CB 1.879 31.672 29.700 0.156 0.000 1.094 6 E HN 0.614 nan 8.360 nan 0.000 0.401 7 S N -0.263 115.491 115.700 0.090 0.000 2.672 7 S HA 0.719 5.190 4.470 0.000 0.000 0.271 7 S C 0.538 175.174 174.600 0.059 0.000 1.171 7 S CA -0.516 57.722 58.200 0.062 0.000 0.817 7 S CB 1.202 64.431 63.200 0.048 0.000 1.150 7 S HN 1.204 nan 8.310 nan 0.000 0.478 8 G N -0.944 107.873 108.800 0.028 0.000 2.184 8 G HA2 0.104 4.064 3.960 0.000 0.000 0.206 8 G HA3 0.104 4.064 3.960 0.000 0.000 0.206 8 G C 0.568 175.446 174.900 -0.037 0.000 0.995 8 G CA 0.250 45.352 45.100 0.002 0.000 0.651 8 G HN 1.359 nan 8.290 nan 0.000 0.511 9 G N -0.781 108.003 108.800 -0.027 0.000 2.531 9 G HA2 0.821 4.781 3.960 0.000 0.000 0.253 9 G HA3 0.821 4.781 3.960 0.000 0.000 0.253 9 G C 0.992 175.871 174.900 -0.034 0.000 1.439 9 G CA 1.226 46.298 45.100 -0.047 0.000 1.056 9 G HN 1.909 nan 8.290 nan 0.000 0.555 10 G N -1.886 106.897 108.800 -0.028 0.000 2.317 10 G HA2 -0.006 3.955 3.960 0.000 0.000 0.196 10 G HA3 -0.006 3.955 3.960 0.000 0.000 0.196 10 G C -0.940 173.952 174.900 -0.014 0.000 1.255 10 G CA -0.205 44.883 45.100 -0.020 0.000 1.243 10 G HN 0.956 nan 8.290 nan 0.000 0.535 11 L N 1.228 122.452 121.223 0.001 0.000 2.307 11 L HA 0.725 5.065 4.340 0.000 0.000 0.284 11 L C 0.065 176.954 176.870 0.031 0.000 1.023 11 L CA -0.935 53.922 54.840 0.029 0.000 0.810 11 L CB 1.345 43.437 42.059 0.055 0.000 1.231 11 L HN 0.976 nan 8.230 nan 0.000 0.423 12 V N 1.343 121.283 119.914 0.044 0.000 3.049 12 V HA 0.462 4.583 4.120 0.000 0.000 0.309 12 V C -0.655 175.469 176.094 0.051 0.000 1.148 12 V CA -1.116 61.201 62.300 0.029 0.000 0.990 12 V CB 1.688 33.507 31.823 -0.006 0.000 1.039 12 V HN 0.779 nan 8.190 nan 0.000 0.430 13 Q N 1.538 121.361 119.800 0.037 0.000 2.368 13 Q HA 0.435 4.775 4.340 0.000 0.000 0.237 13 Q C -2.557 173.462 176.000 0.031 0.000 0.987 13 Q CA -1.739 54.087 55.803 0.039 0.000 0.896 13 Q CB 0.152 28.905 28.738 0.025 0.000 1.241 13 Q HN 0.516 nan 8.270 nan 0.000 0.485 14 P HA -0.021 nan 4.420 nan 0.000 0.268 14 P C 0.636 177.947 177.300 0.017 0.000 1.204 14 P CA 1.044 64.162 63.100 0.030 0.000 0.768 14 P CB 0.409 32.126 31.700 0.028 0.000 0.842 15 G N 1.562 110.371 108.800 0.016 0.000 2.304 15 G HA2 -0.203 3.757 3.960 0.000 0.000 0.252 15 G HA3 -0.203 3.757 3.960 0.000 0.000 0.252 15 G C 0.706 175.602 174.900 -0.007 0.000 1.014 15 G CA 0.049 45.152 45.100 0.005 0.000 0.619 15 G HN 0.897 nan 8.290 nan 0.000 0.525 16 G N -0.082 108.713 108.800 -0.009 0.000 2.683 16 G HA2 0.612 4.572 3.960 0.000 0.000 0.260 16 G HA3 0.612 4.572 3.960 0.000 0.000 0.260 16 G C 0.393 175.265 174.900 -0.046 0.000 1.238 16 G CA 1.283 46.368 45.100 -0.024 0.000 0.934 16 G HN 1.787 nan 8.290 nan 0.000 0.534 17 S N -1.630 114.029 115.700 -0.069 0.000 2.667 17 S HA 0.832 5.303 4.470 0.000 0.000 0.292 17 S C -0.988 173.531 174.600 -0.134 0.000 1.126 17 S CA -0.821 57.311 58.200 -0.114 0.000 0.881 17 S CB 1.864 64.995 63.200 -0.114 0.000 1.132 17 S HN 0.679 nan 8.310 nan 0.000 0.492 18 L N 0.863 121.968 121.223 -0.196 0.000 2.653 18 L HA 0.607 4.947 4.340 0.000 0.000 0.257 18 L C -1.350 175.367 176.870 -0.254 0.000 0.969 18 L CA -0.680 54.040 54.840 -0.201 0.000 0.869 18 L CB 2.372 44.299 42.059 -0.221 0.000 1.439 18 L HN 0.963 nan 8.230 nan 0.000 0.414 19 R N 2.822 123.204 120.500 -0.197 0.000 2.532 19 R HA 0.524 4.864 4.340 0.000 0.000 0.297 19 R C -2.167 174.058 176.300 -0.124 0.000 0.984 19 R CA -0.723 55.258 56.100 -0.198 0.000 0.884 19 R CB 1.738 31.944 30.300 -0.157 0.000 1.182 19 R HN 0.356 nan 8.270 nan 0.000 0.442 20 L N 2.340 123.451 121.223 -0.187 0.000 2.326 20 L HA 0.381 4.721 4.340 0.000 0.000 0.278 20 L C 0.216 177.168 176.870 0.136 0.000 1.092 20 L CA 0.052 54.852 54.840 -0.067 0.000 0.810 20 L CB 1.503 43.441 42.059 -0.201 0.000 1.153 20 L HN 0.665 nan 8.230 nan 0.000 0.439 21 S N 1.081 116.904 115.700 0.206 0.000 2.549 21 S HA 0.485 4.955 4.470 0.000 0.000 0.297 21 S C -0.648 174.062 174.600 0.183 0.000 1.115 21 S CA -0.513 57.787 58.200 0.167 0.000 1.059 21 S CB 1.523 64.802 63.200 0.133 0.000 1.046 21 S HN 0.707 nan 8.310 nan 0.000 0.506 22 c N 3.759 122.396 118.600 0.062 0.000 2.814 22 c HA 0.739 5.309 4.570 0.000 0.000 0.269 22 c C 0.279 174.314 174.090 -0.092 0.000 1.090 22 c CA -0.577 55.754 56.329 0.003 0.000 1.492 22 c CB -1.719 40.731 42.510 -0.100 0.000 1.825 22 c HN 0.944 nan 8.230 nan 0.000 0.442 23 A N 3.822 126.597 122.820 -0.076 0.000 2.331 23 A HA 0.778 5.098 4.320 0.000 0.000 0.283 23 A C 0.307 177.810 177.584 -0.136 0.000 1.142 23 A CA 0.108 52.078 52.037 -0.113 0.000 0.812 23 A CB 0.606 19.561 19.000 -0.074 0.000 1.074 23 A HN 1.586 nan 8.150 nan 0.000 0.497 24 A N 1.892 124.563 122.820 -0.249 0.000 2.292 24 A HA 0.681 5.001 4.320 0.000 0.000 0.319 24 A C 0.228 177.578 177.584 -0.391 0.000 1.206 24 A CA 0.072 51.844 52.037 -0.442 0.000 0.835 24 A CB 0.626 19.009 19.000 -1.029 0.000 1.164 24 A HN 1.723 nan 8.150 nan 0.000 0.505 25 S N 1.608 117.152 115.700 -0.261 0.000 2.526 25 S HA 0.651 5.121 4.470 0.000 0.000 0.293 25 S C 0.744 175.283 174.600 -0.102 0.000 1.092 25 S CA 0.601 58.697 58.200 -0.173 0.000 0.980 25 S CB 1.252 64.401 63.200 -0.086 0.000 1.048 25 S HN 2.597 nan 8.310 nan 0.000 0.483 26 G N 1.911 110.667 108.800 -0.072 0.000 2.176 26 G HA2 -0.148 3.812 3.960 0.000 0.000 0.253 26 G HA3 -0.148 3.812 3.960 0.000 0.000 0.253 26 G C -0.125 174.850 174.900 0.126 0.000 0.979 26 G CA 0.690 45.800 45.100 0.015 0.000 0.641 26 G HN 1.856 nan 8.290 nan 0.000 0.530 27 F N -1.846 118.035 119.950 -0.114 0.000 2.831 27 F HA 0.789 5.317 4.527 0.000 0.000 0.318 27 F C -0.570 175.223 175.800 -0.011 0.000 1.174 27 F CA -0.898 57.062 58.000 -0.067 0.000 0.918 27 F CB 0.768 39.689 39.000 -0.132 0.000 1.364 27 F HN 0.043 nan 8.300 nan 0.000 0.475 28 T N 2.395 117.027 114.554 0.130 0.000 2.756 28 T HA 0.382 4.733 4.350 0.000 0.000 0.290 28 T C 0.985 175.808 174.700 0.205 0.000 0.985 28 T CA -0.299 61.824 62.100 0.037 0.000 0.955 28 T CB 1.137 70.061 68.868 0.094 0.000 0.930 28 T HN 0.727 nan 8.240 nan 0.000 0.451 29 I N 2.924 123.491 120.570 -0.004 0.000 2.546 29 I HA -0.138 4.032 4.170 0.000 0.000 0.255 29 I C 2.411 178.695 176.117 0.279 0.000 1.163 29 I CA 0.998 62.394 61.300 0.160 0.000 1.457 29 I CB 0.130 38.107 38.000 -0.039 0.000 1.092 29 I HN 0.680 nan 8.210 nan 0.000 0.434 30 S N -0.797 115.005 115.700 0.170 0.000 2.507 30 S HA -0.145 4.326 4.470 0.000 0.000 0.235 30 S C 1.325 175.985 174.600 0.100 0.000 0.988 30 S CA 0.867 59.154 58.200 0.145 0.000 0.944 30 S CB -0.311 62.946 63.200 0.094 0.000 0.762 30 S HN 0.382 nan 8.310 nan 0.000 0.526 31 D N 0.221 120.654 120.400 0.056 0.000 2.340 31 D HA 0.270 4.910 4.640 0.000 0.000 0.220 31 D C -0.569 175.339 176.300 -0.653 0.000 1.039 31 D CA 0.353 54.178 54.000 -0.291 0.000 0.866 31 D CB 0.136 40.683 40.800 -0.421 0.000 0.913 31 D HN 0.513 nan 8.370 nan 0.000 0.523 32 Y N -1.601 118.759 120.300 0.100 0.000 2.638 32 Y HA 0.413 4.963 4.550 0.001 0.000 0.339 32 Y C -0.589 175.424 175.900 0.188 0.000 1.084 32 Y CA -1.339 56.790 58.100 0.049 0.000 1.068 32 Y CB 1.147 39.673 38.460 0.111 0.000 1.294 32 Y HN -0.229 nan 8.280 nan 0.000 0.480 33 W N 2.706 124.178 121.300 0.288 0.000 2.475 33 W HA 0.482 5.142 4.660 0.000 0.000 0.317 33 W C -1.172 175.399 176.519 0.087 0.000 1.046 33 W CA -1.382 56.085 57.345 0.204 0.000 1.215 33 W CB 1.196 30.781 29.460 0.208 0.000 1.335 33 W HN 0.147 nan 8.180 nan 0.000 0.471 34 I N 4.469 125.214 120.570 0.291 0.000 2.312 34 I HA 0.152 4.323 4.170 0.000 0.000 0.291 34 I C 0.612 176.755 176.117 0.043 0.000 1.031 34 I CA -0.814 60.499 61.300 0.021 0.000 1.293 34 I CB -0.349 37.631 38.000 -0.034 0.000 1.403 34 I HN 0.401 nan 8.210 nan 0.000 0.484 35 H N 4.794 123.745 119.070 -0.197 0.000 2.517 35 H HA 0.406 4.962 4.556 0.001 0.000 0.346 35 H C -1.181 173.799 175.328 -0.579 0.000 1.222 35 H CA -0.724 55.169 56.048 -0.259 0.000 1.314 35 H CB 1.492 31.181 29.762 -0.121 0.000 1.609 35 H HN 0.460 nan 8.280 nan 0.000 0.571 36 W N 0.790 121.943 121.300 -0.245 0.000 2.739 36 W HA 0.505 5.166 4.660 0.000 0.000 0.331 36 W C -1.274 175.088 176.519 -0.262 0.000 1.049 36 W CA -0.486 56.768 57.345 -0.152 0.000 1.234 36 W CB 1.543 30.987 29.460 -0.026 0.000 1.404 36 W HN 0.175 nan 8.180 nan 0.000 0.477 37 V N 3.846 123.867 119.914 0.178 0.000 2.789 37 V HA 0.672 4.792 4.120 0.000 0.000 0.311 37 V C -0.285 175.972 176.094 0.271 0.000 1.073 37 V CA -1.278 61.141 62.300 0.199 0.000 0.921 37 V CB 1.992 34.018 31.823 0.337 0.000 1.009 37 V HN 0.607 nan 8.190 nan 0.000 0.426 38 R N 2.895 123.465 120.500 0.116 0.000 2.867 38 R HA 0.842 5.183 4.340 0.000 0.000 0.268 38 R C -1.200 175.106 176.300 0.011 0.000 1.014 38 R CA -0.973 55.058 56.100 -0.114 0.000 0.946 38 R CB 2.300 32.213 30.300 -0.644 0.000 1.208 38 R HN 0.608 nan 8.270 nan 0.000 0.477 39 Q N 1.613 121.398 119.800 -0.026 0.000 2.350 39 Q HA 0.482 4.822 4.340 0.000 0.000 0.255 39 Q C -1.535 174.473 176.000 0.014 0.000 0.951 39 Q CA -0.510 55.327 55.803 0.056 0.000 0.751 39 Q CB 2.135 30.973 28.738 0.167 0.000 1.296 39 Q HN 0.847 nan 8.270 nan 0.000 0.453 40 A N 4.580 127.413 122.820 0.021 0.000 2.351 40 A HA 0.569 4.890 4.320 0.000 0.000 0.257 40 A C -2.295 175.323 177.584 0.056 0.000 1.087 40 A CA -1.270 50.791 52.037 0.041 0.000 0.798 40 A CB -0.091 18.939 19.000 0.050 0.000 1.033 40 A HN 0.612 nan 8.150 nan 0.000 0.488 41 P HA 0.114 nan 4.420 nan 0.000 0.255 41 P C 0.865 178.204 177.300 0.066 0.000 1.161 41 P CA 2.139 65.282 63.100 0.071 0.000 0.768 41 P CB 0.107 31.863 31.700 0.092 0.000 0.746 42 G N 2.301 111.137 108.800 0.060 0.000 2.356 42 G HA2 -0.269 3.691 3.960 0.000 0.000 0.296 42 G HA3 -0.269 3.691 3.960 0.000 0.000 0.296 42 G C 0.120 175.050 174.900 0.050 0.000 1.022 42 G CA 0.154 45.286 45.100 0.054 0.000 0.961 42 G HN 0.509 nan 8.290 nan 0.000 0.510 43 K N -0.988 119.442 120.400 0.052 0.000 2.261 43 K HA 0.688 5.009 4.320 0.000 0.000 0.242 43 K C 0.914 177.545 176.600 0.052 0.000 1.083 43 K CA -0.406 55.911 56.287 0.049 0.000 0.880 43 K CB 1.263 33.794 32.500 0.050 0.000 1.353 43 K HN 0.260 nan 8.250 nan 0.000 0.486 44 G N 0.386 109.218 108.800 0.053 0.000 2.621 44 G HA2 0.361 4.321 3.960 0.000 0.000 0.271 44 G HA3 0.361 4.321 3.960 0.000 0.000 0.271 44 G C -0.168 174.779 174.900 0.077 0.000 1.236 44 G CA -0.714 44.421 45.100 0.058 0.000 0.958 44 G HN 0.320 nan 8.290 nan 0.000 0.512 45 L N 0.147 121.422 121.223 0.087 0.000 2.410 45 L HA 0.279 4.620 4.340 0.000 0.000 0.273 45 L C 0.567 177.529 176.870 0.153 0.000 1.152 45 L CA 0.118 55.036 54.840 0.131 0.000 0.855 45 L CB 0.732 42.873 42.059 0.137 0.000 1.129 45 L HN 0.572 nan 8.230 nan 0.000 0.463 46 E N 3.006 123.307 120.200 0.168 0.000 2.199 46 E HA 0.143 4.493 4.350 0.000 0.000 0.265 46 E C -1.449 175.309 176.600 0.263 0.000 0.882 46 E CA -0.835 55.680 56.400 0.193 0.000 0.759 46 E CB 1.259 31.036 29.700 0.129 0.000 1.148 46 E HN 0.489 nan 8.360 nan 0.000 0.412 47 W N 4.980 126.363 121.300 0.138 0.000 2.216 47 W HA 0.155 4.815 4.660 0.001 0.000 0.326 47 W C -0.034 176.582 176.519 0.161 0.000 1.319 47 W CA -0.028 57.413 57.345 0.159 0.000 1.213 47 W CB 1.012 30.549 29.460 0.128 0.000 1.171 47 W HN 0.423 nan 8.180 nan 0.000 0.557 48 V N 4.215 124.003 119.914 -0.210 0.000 2.911 48 V HA 0.491 4.611 4.120 0.000 0.000 0.237 48 V C 0.517 176.479 176.094 -0.220 0.000 1.156 48 V CA 0.667 62.933 62.300 -0.057 0.000 1.180 48 V CB -0.334 31.563 31.823 0.124 0.000 0.932 48 V HN 0.660 nan 8.190 nan 0.000 0.483 49 A N -1.116 121.201 122.820 -0.839 0.000 2.594 49 A HA 0.790 5.110 4.320 0.000 0.000 0.296 49 A C -0.426 176.797 177.584 -0.601 0.000 1.056 49 A CA 0.167 51.880 52.037 -0.539 0.000 0.693 49 A CB 1.318 20.312 19.000 -0.009 0.000 1.278 49 A HN 1.200 nan 8.150 nan 0.000 0.408 50 G N 0.028 108.678 108.800 -0.250 0.000 2.358 50 G HA2 0.518 4.479 3.960 0.000 0.000 0.303 50 G HA3 0.518 4.479 3.960 0.000 0.000 0.303 50 G C -1.130 173.712 174.900 -0.097 0.000 1.537 50 G CA -0.650 44.406 45.100 -0.073 0.000 0.928 50 G HN 0.952 nan 8.290 nan 0.000 0.656 51 I N 0.707 121.135 120.570 -0.236 0.000 2.634 51 I HA 0.407 4.578 4.170 0.000 0.000 0.284 51 I C 0.591 176.343 176.117 -0.610 0.000 1.124 51 I CA 0.191 61.147 61.300 -0.573 0.000 1.417 51 I CB 1.402 38.687 38.000 -1.193 0.000 1.396 51 I HN 0.358 nan 8.210 nan 0.000 0.571 52 T N 6.923 121.157 114.554 -0.532 0.000 2.848 52 T HA 0.281 4.631 4.350 0.000 0.000 0.285 52 T C -1.595 173.047 174.700 -0.097 0.000 0.995 52 T CA -1.094 60.808 62.100 -0.330 0.000 0.970 52 T CB 2.080 70.772 68.868 -0.292 0.000 0.976 52 T HN 0.430 nan 8.240 nan 0.000 0.441 53 P HA -0.053 nan 4.420 nan 0.000 0.217 53 P C 0.336 177.779 177.300 0.239 0.000 1.148 53 P CA 0.532 63.925 63.100 0.490 0.000 0.828 53 P CB 0.079 32.157 31.700 0.630 0.000 0.783 54 A N -0.199 122.661 122.820 0.067 0.000 2.915 54 A HA 0.527 4.848 4.320 0.000 0.000 0.292 54 A C 1.336 178.936 177.584 0.026 0.000 1.632 54 A CA 0.304 52.357 52.037 0.027 0.000 1.337 54 A CB -1.310 17.667 19.000 -0.038 0.000 1.111 54 A HN 0.343 nan 8.150 nan 0.000 0.569 55 G N 0.326 109.134 108.800 0.013 0.000 2.352 55 G HA2 0.167 4.127 3.960 0.000 0.000 0.204 55 G HA3 0.167 4.127 3.960 0.000 0.000 0.204 55 G C 1.409 176.060 174.900 -0.416 0.000 1.004 55 G CA 0.605 45.650 45.100 -0.093 0.000 0.648 55 G HN 2.331 nan 8.290 nan 0.000 0.491 56 G N -0.516 108.132 108.800 -0.253 0.000 2.198 56 G HA2 -0.244 3.717 3.960 0.000 0.000 0.260 56 G HA3 -0.244 3.717 3.960 0.000 0.000 0.260 56 G C 0.151 174.744 174.900 -0.512 0.000 1.025 56 G CA 0.804 45.699 45.100 -0.342 0.000 0.769 56 G HN 1.329 nan 8.290 nan 0.000 0.507 57 Y N 0.198 120.434 120.300 -0.106 0.000 2.334 57 Y HA 0.499 5.050 4.550 0.000 0.000 0.328 57 Y C 1.465 177.287 175.900 -0.129 0.000 1.130 57 Y CA -0.487 57.566 58.100 -0.078 0.000 1.163 57 Y CB 1.219 39.677 38.460 -0.003 0.000 1.207 57 Y HN 0.083 nan 8.280 nan 0.000 0.471 58 T N 3.387 117.962 114.554 0.036 0.000 2.831 58 T HA -0.073 4.278 4.350 0.000 0.000 0.291 58 T C -0.916 173.753 174.700 -0.051 0.000 0.981 58 T CA 0.485 62.533 62.100 -0.087 0.000 1.174 58 T CB -0.431 68.387 68.868 -0.083 0.000 0.929 58 T HN 0.455 nan 8.240 nan 0.000 0.532 59 Y N 3.175 123.332 120.300 -0.238 0.000 2.468 59 Y HA 0.563 5.113 4.550 0.000 0.000 0.342 59 Y C -1.324 174.460 175.900 -0.194 0.000 1.021 59 Y CA -1.440 56.588 58.100 -0.119 0.000 1.079 59 Y CB 1.276 39.697 38.460 -0.064 0.000 1.226 59 Y HN 0.610 nan 8.280 nan 0.000 0.460 60 Y N 2.802 122.835 120.300 -0.444 0.000 2.499 60 Y HA 0.697 5.248 4.550 0.000 0.000 0.347 60 Y C 0.119 175.819 175.900 -0.334 0.000 0.987 60 Y CA -1.162 56.816 58.100 -0.203 0.000 1.044 60 Y CB 1.675 40.038 38.460 -0.162 0.000 1.245 60 Y HN 0.810 nan 8.280 nan 0.000 0.461 61 A N 1.346 124.263 122.820 0.162 0.000 2.483 61 A HA 0.050 4.370 4.320 0.000 0.000 0.238 61 A C 0.777 178.350 177.584 -0.017 0.000 1.070 61 A CA -0.076 52.033 52.037 0.121 0.000 0.770 61 A CB 0.115 19.204 19.000 0.148 0.000 1.008 61 A HN 0.897 nan 8.150 nan 0.000 0.497 62 D N 1.107 121.503 120.400 -0.007 0.000 2.144 62 D HA -0.137 4.503 4.640 0.000 0.000 0.199 62 D C 2.234 178.496 176.300 -0.063 0.000 0.984 62 D CA 1.980 55.958 54.000 -0.037 0.000 0.834 62 D CB -0.242 40.559 40.800 0.001 0.000 0.955 62 D HN 0.695 nan 8.370 nan 0.000 0.465 63 S N -0.581 115.083 115.700 -0.061 0.000 2.547 63 S HA -0.034 4.436 4.470 0.000 0.000 0.235 63 S C 1.650 176.134 174.600 -0.194 0.000 0.980 63 S CA 0.301 58.446 58.200 -0.093 0.000 0.941 63 S CB 0.317 63.478 63.200 -0.065 0.000 0.763 63 S HN 0.091 nan 8.310 nan 0.000 0.532 64 V N -0.193 119.562 119.914 -0.265 0.000 3.426 64 V HA 0.332 4.452 4.120 0.000 0.000 0.279 64 V C 0.508 176.376 176.094 -0.377 0.000 1.544 64 V CA -0.311 61.670 62.300 -0.531 0.000 1.017 64 V CB 0.339 31.668 31.823 -0.824 0.000 0.821 64 V HN 0.337 nan 8.190 nan 0.000 0.432 65 K N 0.507 120.764 120.400 -0.238 0.000 2.412 65 K HA 0.380 4.700 4.320 0.000 0.000 0.281 65 K C 1.188 177.663 176.600 -0.208 0.000 1.027 65 K CA 1.097 57.239 56.287 -0.241 0.000 0.989 65 K CB 0.603 33.018 32.500 -0.143 0.000 0.935 65 K HN 0.405 nan 8.250 nan 0.000 0.475 66 G N 3.774 112.423 108.800 -0.250 0.000 2.217 66 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 66 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 66 G C 0.775 175.605 174.900 -0.116 0.000 0.990 66 G CA 0.352 45.358 45.100 -0.158 0.000 0.627 66 G HN 0.722 nan 8.290 nan 0.000 0.522 67 R N -1.409 119.040 120.500 -0.085 0.000 2.412 67 R HA 0.384 4.725 4.340 0.000 0.000 0.212 67 R C -0.061 176.342 176.300 0.171 0.000 0.878 67 R CA 0.040 56.179 56.100 0.064 0.000 1.022 67 R CB 0.531 30.934 30.300 0.172 0.000 1.265 67 R HN 0.244 nan 8.270 nan 0.000 0.620 68 F N 1.726 121.485 119.950 -0.319 0.000 2.443 68 F HA 0.385 4.912 4.527 0.001 0.000 0.335 68 F C 0.166 175.710 175.800 -0.426 0.000 1.104 68 F CA -0.948 56.873 58.000 -0.299 0.000 1.013 68 F CB 1.965 40.851 39.000 -0.191 0.000 1.136 68 F HN -0.183 nan 8.300 nan 0.000 0.470 69 T N 2.866 117.381 114.554 -0.065 0.000 2.991 69 T HA 0.635 4.985 4.350 0.000 0.000 0.303 69 T C -0.309 174.464 174.700 0.121 0.000 1.015 69 T CA -0.780 61.361 62.100 0.069 0.000 1.007 69 T CB 1.318 70.181 68.868 -0.008 0.000 1.034 69 T HN 0.547 nan 8.240 nan 0.000 0.446 70 I N 0.537 121.265 120.570 0.263 0.000 2.886 70 I HA 0.841 5.011 4.170 0.000 0.000 0.299 70 I C 0.136 176.363 176.117 0.184 0.000 1.044 70 I CA -0.531 60.873 61.300 0.175 0.000 1.310 70 I CB 1.340 39.479 38.000 0.232 0.000 1.441 70 I HN 0.929 nan 8.210 nan 0.000 0.578 71 S N 2.200 118.037 115.700 0.229 0.000 2.683 71 S HA 0.895 5.365 4.470 0.000 0.000 0.269 71 S C -1.023 173.764 174.600 0.312 0.000 1.165 71 S CA -0.308 58.032 58.200 0.234 0.000 0.840 71 S CB 1.164 64.476 63.200 0.187 0.000 1.169 71 S HN 1.706 nan 8.310 nan 0.000 0.490 72 A N 0.223 123.221 122.820 0.296 0.000 2.594 72 A HA 0.725 5.045 4.320 0.000 0.000 0.296 72 A C -2.266 175.470 177.584 0.253 0.000 1.061 72 A CA -0.361 51.832 52.037 0.259 0.000 0.689 72 A CB 1.756 20.864 19.000 0.180 0.000 1.280 72 A HN 0.852 nan 8.150 nan 0.000 0.406 73 D N 1.655 122.201 120.400 0.242 0.000 2.469 73 D HA 0.384 5.024 4.640 0.000 0.000 0.251 73 D C 1.194 177.559 176.300 0.108 0.000 1.173 73 D CA 0.449 54.570 54.000 0.201 0.000 0.882 73 D CB 1.596 42.577 40.800 0.301 0.000 1.129 73 D HN 0.578 nan 8.370 nan 0.000 0.549 74 T N -0.087 114.518 114.554 0.084 0.000 2.985 74 T HA -0.122 4.228 4.350 0.000 0.000 0.266 74 T C 1.795 176.512 174.700 0.029 0.000 1.076 74 T CA 1.241 63.371 62.100 0.051 0.000 1.135 74 T CB -0.151 68.752 68.868 0.059 0.000 0.890 74 T HN 0.255 nan 8.240 nan 0.000 0.480 75 S N 1.461 117.184 115.700 0.039 0.000 2.402 75 S HA 0.010 4.480 4.470 0.000 0.000 0.229 75 S C 1.898 176.509 174.600 0.018 0.000 1.021 75 S CA 0.699 58.915 58.200 0.026 0.000 0.974 75 S CB -0.375 62.844 63.200 0.032 0.000 0.800 75 S HN 0.439 nan 8.310 nan 0.000 0.484 76 K N 1.050 121.469 120.400 0.032 0.000 2.393 76 K HA 0.279 4.599 4.320 0.000 0.000 0.193 76 K C 0.192 176.775 176.600 -0.029 0.000 1.026 76 K CA -0.033 56.267 56.287 0.023 0.000 1.064 76 K CB -0.084 32.466 32.500 0.084 0.000 0.833 76 K HN 0.257 nan 8.250 nan 0.000 0.521 77 N N 1.416 120.090 118.700 -0.043 0.000 2.725 77 N HA -0.159 4.581 4.740 0.000 0.000 0.251 77 N C -1.343 174.078 175.510 -0.148 0.000 1.031 77 N CA 1.205 54.191 53.050 -0.106 0.000 0.720 77 N CB -0.908 37.481 38.487 -0.163 0.000 0.930 77 N HN 0.121 nan 8.380 nan 0.000 0.543 78 T N -0.254 114.217 114.554 -0.138 0.000 2.916 78 T HA 0.702 5.052 4.350 0.000 0.000 0.298 78 T C -0.270 174.204 174.700 -0.377 0.000 1.031 78 T CA -0.300 61.633 62.100 -0.278 0.000 0.993 78 T CB 2.234 70.901 68.868 -0.335 0.000 1.045 78 T HN 0.329 nan 8.240 nan 0.000 0.454 79 A N 2.349 124.969 122.820 -0.334 0.000 2.320 79 A HA 0.891 5.212 4.320 0.000 0.000 0.334 79 A C -1.621 175.828 177.584 -0.225 0.000 1.147 79 A CA -0.629 51.320 52.037 -0.147 0.000 0.820 79 A CB 0.734 19.808 19.000 0.123 0.000 1.218 79 A HN 0.776 nan 8.150 nan 0.000 0.482 80 Y N -0.230 120.238 120.300 0.280 0.000 2.562 80 Y HA 0.638 5.189 4.550 0.000 0.000 0.343 80 Y C -0.442 175.413 175.900 -0.074 0.000 1.025 80 Y CA -0.940 57.238 58.100 0.130 0.000 1.082 80 Y CB 2.157 40.632 38.460 0.024 0.000 1.264 80 Y HN 0.533 nan 8.280 nan 0.000 0.478 81 L N 2.733 123.765 121.223 -0.319 0.000 2.442 81 L HA 0.477 4.818 4.340 0.000 0.000 0.261 81 L C -0.952 175.607 176.870 -0.520 0.000 1.000 81 L CA -0.649 53.769 54.840 -0.704 0.000 0.882 81 L CB 1.133 42.207 42.059 -1.641 0.000 1.207 81 L HN 0.653 nan 8.230 nan 0.000 0.443 82 Q N 4.284 123.874 119.800 -0.350 0.000 2.304 82 Q HA 0.579 4.920 4.340 0.000 0.000 0.260 82 Q C -1.252 174.423 176.000 -0.542 0.000 0.965 82 Q CA 0.694 56.286 55.803 -0.352 0.000 0.898 82 Q CB 0.967 29.575 28.738 -0.217 0.000 1.196 82 Q HN 0.691 nan 8.270 nan 0.000 0.402 83 M N 3.940 123.167 119.600 -0.621 0.000 2.259 83 M HA 0.498 4.978 4.480 0.000 0.000 0.304 83 M C -0.939 175.119 176.300 -0.404 0.000 1.019 83 M CA -0.712 54.055 55.300 -0.889 0.000 0.922 83 M CB 1.906 33.798 32.600 -1.180 0.000 1.600 83 M HN 0.520 nan 8.290 nan 0.000 0.433 84 N N 0.436 119.014 118.700 -0.203 0.000 2.453 84 N HA 0.412 5.152 4.740 0.000 0.000 0.290 84 N C -0.728 174.785 175.510 0.005 0.000 1.250 84 N CA -0.413 52.587 53.050 -0.085 0.000 0.815 84 N CB 1.826 40.269 38.487 -0.073 0.000 1.381 84 N HN 0.772 nan 8.380 nan 0.000 0.510 85 S N -0.285 115.410 115.700 -0.008 0.000 3.523 85 S HA -0.227 4.244 4.470 0.000 0.000 0.218 85 S C 0.010 174.638 174.600 0.046 0.000 0.645 85 S CA 0.196 58.402 58.200 0.011 0.000 1.390 85 S CB -1.840 61.364 63.200 0.007 0.000 1.199 85 S HN 0.415 nan 8.310 nan 0.000 0.375 86 L N 2.254 123.503 121.223 0.044 0.000 2.349 86 L HA 0.475 4.816 4.340 0.000 0.000 0.275 86 L C 1.155 178.070 176.870 0.074 0.000 1.115 86 L CA -0.423 54.469 54.840 0.086 0.000 0.820 86 L CB 0.573 42.663 42.059 0.052 0.000 1.135 86 L HN 0.507 nan 8.230 nan 0.000 0.445 87 R N 1.416 121.970 120.500 0.089 0.000 2.705 87 R HA 0.530 4.871 4.340 0.000 0.000 0.246 87 R C 1.015 177.366 176.300 0.084 0.000 1.142 87 R CA -0.073 56.068 56.100 0.069 0.000 1.114 87 R CB 0.512 30.845 30.300 0.054 0.000 1.256 87 R HN 0.691 nan 8.270 nan 0.000 0.536 88 A N 1.246 124.109 122.820 0.072 0.000 1.908 88 A HA -0.181 4.139 4.320 0.000 0.000 0.218 88 A C 1.482 179.124 177.584 0.097 0.000 1.181 88 A CA 1.807 53.894 52.037 0.083 0.000 0.627 88 A CB -0.595 18.444 19.000 0.066 0.000 0.818 88 A HN 0.806 nan 8.150 nan 0.000 0.445 89 E N 0.171 120.421 120.200 0.083 0.000 2.511 89 E HA -0.098 4.252 4.350 0.000 0.000 0.196 89 E C -0.246 176.419 176.600 0.109 0.000 1.066 89 E CA 0.726 57.175 56.400 0.082 0.000 0.871 89 E CB -0.384 29.349 29.700 0.055 0.000 0.863 89 E HN 0.523 nan 8.360 nan 0.000 0.520 90 D N 1.451 121.942 120.400 0.151 0.000 2.340 90 D HA 0.009 4.650 4.640 0.000 0.000 0.220 90 D C -0.147 176.335 176.300 0.302 0.000 1.039 90 D CA 0.316 54.471 54.000 0.258 0.000 0.866 90 D CB 0.127 41.114 40.800 0.312 0.000 0.913 90 D HN 0.030 nan 8.370 nan 0.000 0.523 91 T N 1.392 116.069 114.554 0.205 0.000 2.799 91 T HA 0.488 4.838 4.350 0.000 0.000 0.296 91 T C 0.208 175.014 174.700 0.177 0.000 0.947 91 T CA -0.034 62.183 62.100 0.195 0.000 1.141 91 T CB 0.959 69.919 68.868 0.153 0.000 0.891 91 T HN 0.160 nan 8.240 nan 0.000 0.533 92 A N 2.944 125.887 122.820 0.205 0.000 2.522 92 A HA 0.545 4.865 4.320 0.000 0.000 0.291 92 A C -1.142 176.495 177.584 0.088 0.000 1.039 92 A CA -0.840 51.242 52.037 0.075 0.000 0.643 92 A CB 0.697 19.625 19.000 -0.120 0.000 1.310 92 A HN 0.551 nan 8.150 nan 0.000 0.436 93 V N 1.626 121.513 119.914 -0.044 0.000 2.408 93 V HA 0.339 4.460 4.120 0.000 0.000 0.267 93 V C -0.962 174.958 176.094 -0.290 0.000 1.047 93 V CA 0.117 62.344 62.300 -0.121 0.000 0.937 93 V CB -0.000 31.700 31.823 -0.205 0.000 0.999 93 V HN 0.617 nan 8.190 nan 0.000 0.472 94 Y N 4.854 125.076 120.300 -0.130 0.000 2.350 94 Y HA 0.494 5.044 4.550 0.000 0.000 0.340 94 Y C -0.089 175.773 175.900 -0.063 0.000 1.006 94 Y CA -0.531 57.590 58.100 0.034 0.000 1.166 94 Y CB 0.655 39.209 38.460 0.156 0.000 1.168 94 Y HN 0.528 nan 8.280 nan 0.000 0.502 95 Y N 2.176 122.688 120.300 0.353 0.000 2.360 95 Y HA 0.474 5.025 4.550 0.000 0.000 0.337 95 Y C 0.387 176.346 175.900 0.099 0.000 1.039 95 Y CA -1.207 57.062 58.100 0.282 0.000 1.109 95 Y CB 1.069 39.770 38.460 0.402 0.000 1.201 95 Y HN 0.690 nan 8.280 nan 0.000 0.458 96 c N 1.073 119.621 118.600 -0.086 0.000 2.364 96 c HA 1.006 5.576 4.570 0.000 0.000 0.356 96 c C 0.013 173.811 174.090 -0.488 0.000 1.201 96 c CA -0.659 55.222 56.329 -0.746 0.000 2.227 96 c CB 0.162 41.906 42.510 -1.276 0.000 2.387 96 c HN 1.015 nan 8.230 nan 0.000 0.546 97 A N 2.372 124.786 122.820 -0.678 0.000 2.594 97 A HA 0.777 5.098 4.320 0.000 0.000 0.295 97 A C -0.746 176.503 177.584 -0.559 0.000 1.071 97 A CA -0.684 50.882 52.037 -0.786 0.000 0.685 97 A CB 1.053 19.009 19.000 -1.740 0.000 1.285 97 A HN 1.002 nan 8.150 nan 0.000 0.405 98 R N 1.466 121.702 120.500 -0.440 0.000 2.235 98 R HA 0.395 4.735 4.340 0.000 0.000 0.338 98 R C -1.104 175.026 176.300 -0.283 0.000 1.087 98 R CA -0.300 55.625 56.100 -0.291 0.000 0.948 98 R CB 0.038 30.139 30.300 -0.332 0.000 1.099 98 R HN 0.639 nan 8.270 nan 0.000 0.483 99 F N 4.852 124.543 119.950 -0.430 0.000 2.443 99 F HA 0.342 4.869 4.527 0.000 0.000 0.353 99 F C -0.798 174.830 175.800 -0.287 0.000 1.101 99 F CA -0.011 57.729 58.000 -0.433 0.000 1.226 99 F CB 0.896 39.446 39.000 -0.750 0.000 1.140 99 F HN 0.142 nan 8.300 nan 0.000 0.557 100 V N 7.380 126.647 119.914 -1.078 0.000 2.962 100 V HA 0.282 4.402 4.120 0.000 0.000 0.313 100 V C -0.184 175.239 176.094 -1.118 0.000 1.099 100 V CA -0.478 61.365 62.300 -0.761 0.000 0.971 100 V CB 2.161 33.647 31.823 -0.563 0.000 1.028 100 V HN 0.894 nan 8.190 nan 0.000 0.430 101 F N 2.304 121.944 119.950 -0.516 0.000 2.437 101 F HA 0.062 4.589 4.527 0.001 0.000 0.288 101 F C 1.890 177.435 175.800 -0.424 0.000 1.085 101 F CA 1.087 58.774 58.000 -0.522 0.000 1.430 101 F CB -0.009 38.801 39.000 -0.315 0.000 1.120 101 F HN 0.697 nan 8.300 nan 0.000 0.556 102 F N 0.384 120.268 119.950 -0.110 0.000 2.365 102 F HA 0.048 4.575 4.527 0.000 0.000 0.300 102 F C 0.308 176.026 175.800 -0.136 0.000 1.090 102 F CA 0.666 58.602 58.000 -0.107 0.000 1.408 102 F CB -0.926 38.035 39.000 -0.065 0.000 1.060 102 F HN -0.233 nan 8.300 nan 0.000 0.534 103 L N 2.976 123.644 121.223 -0.925 0.000 2.371 103 L HA 0.414 4.755 4.340 0.000 0.000 0.262 103 L C -2.491 174.051 176.870 -0.546 0.000 1.054 103 L CA -2.071 52.390 54.840 -0.631 0.000 0.924 103 L CB 0.330 41.951 42.059 -0.730 0.000 1.295 103 L HN -0.250 nan 8.230 nan 0.000 0.441 104 P HA -0.095 nan 4.420 nan 0.000 0.255 104 P C -0.593 176.386 177.300 -0.534 0.000 1.173 104 P CA 0.704 63.388 63.100 -0.693 0.000 0.780 104 P CB -0.138 31.312 31.700 -0.416 0.000 0.758 105 Y N -0.401 119.693 120.300 -0.343 0.000 4.644 105 Y HA -0.228 4.322 4.550 0.001 0.000 0.241 105 Y C 0.712 176.485 175.900 -0.212 0.000 1.077 105 Y CA 0.172 58.129 58.100 -0.239 0.000 2.080 105 Y CB -2.127 36.389 38.460 0.093 0.000 1.613 105 Y HN 0.471 nan 8.280 nan 0.000 0.686 106 A N 0.483 123.074 122.820 -0.382 0.000 2.322 106 A HA 0.931 5.251 4.320 0.000 0.000 0.327 106 A C -0.166 177.251 177.584 -0.278 0.000 1.134 106 A CA -0.926 50.986 52.037 -0.208 0.000 0.831 106 A CB 1.087 19.951 19.000 -0.227 0.000 1.288 106 A HN 0.246 nan 8.150 nan 0.000 0.472 107 M N 2.047 121.592 119.600 -0.092 0.000 2.043 107 M HA 0.233 4.713 4.480 0.000 0.000 0.322 107 M C -0.459 175.812 176.300 -0.048 0.000 0.962 107 M CA -0.536 54.670 55.300 -0.157 0.000 0.927 107 M CB 1.504 33.975 32.600 -0.216 0.000 1.466 107 M HN 0.872 nan 8.290 nan 0.000 0.412 108 D N 1.391 121.676 120.400 -0.193 0.000 2.380 108 D HA -0.002 4.638 4.640 0.000 0.000 0.212 108 D C -0.337 175.722 176.300 -0.400 0.000 1.021 108 D CA 0.910 54.754 54.000 -0.260 0.000 0.884 108 D CB 0.170 40.747 40.800 -0.373 0.000 1.001 108 D HN 0.385 nan 8.370 nan 0.000 0.506 109 Y N -0.950 119.302 120.300 -0.080 0.000 2.409 109 Y HA 0.481 5.031 4.550 0.000 0.000 0.343 109 Y C -0.818 175.073 175.900 -0.016 0.000 0.973 109 Y CA -1.157 56.946 58.100 0.004 0.000 1.064 109 Y CB 1.547 39.923 38.460 -0.138 0.000 1.207 109 Y HN -0.229 nan 8.280 nan 0.000 0.452 110 W N 0.785 122.123 121.300 0.063 0.000 2.864 110 W HA 0.685 5.345 4.660 0.000 0.000 0.343 110 W C 0.294 176.861 176.519 0.079 0.000 1.109 110 W CA -1.226 56.136 57.345 0.028 0.000 1.192 110 W CB 1.441 30.878 29.460 -0.039 0.000 1.426 110 W HN 0.686 nan 8.180 nan 0.000 0.529 111 G N 0.624 109.604 108.800 0.301 0.000 2.651 111 G HA2 0.268 4.229 3.960 0.000 0.000 0.260 111 G HA3 0.268 4.229 3.960 0.000 0.000 0.260 111 G C 0.197 175.307 174.900 0.350 0.000 1.216 111 G CA -0.353 44.897 45.100 0.250 0.000 0.913 111 G HN 0.528 nan 8.290 nan 0.000 0.535 112 Q N -0.466 119.479 119.800 0.240 0.000 2.297 112 Q HA 0.349 4.689 4.340 0.000 0.000 0.204 112 Q C 1.202 177.349 176.000 0.245 0.000 0.962 112 Q CA 0.611 56.550 55.803 0.227 0.000 0.879 112 Q CB -0.216 28.598 28.738 0.127 0.000 0.947 112 Q HN 1.413 nan 8.270 nan 0.000 0.462 113 G N -0.117 108.756 108.800 0.122 0.000 2.784 113 G HA2 0.034 3.995 3.960 0.000 0.000 0.686 113 G HA3 0.034 3.995 3.960 0.000 0.000 0.686 113 G C -0.608 174.240 174.900 -0.085 0.000 1.156 113 G CA -0.549 44.383 45.100 -0.281 0.000 0.757 113 G HN 0.253 nan 8.290 nan 0.000 0.642 114 T N 0.800 115.323 114.554 -0.051 0.000 2.876 114 T HA 0.671 5.022 4.350 0.000 0.000 0.289 114 T C 0.271 174.988 174.700 0.028 0.000 1.014 114 T CA -0.853 61.252 62.100 0.009 0.000 0.986 114 T CB 2.307 71.203 68.868 0.047 0.000 1.021 114 T HN 0.923 nan 8.240 nan 0.000 0.458 115 L N 3.497 124.725 121.223 0.009 0.000 2.325 115 L HA 0.394 4.734 4.340 0.000 0.000 0.284 115 L C -0.777 176.121 176.870 0.047 0.000 1.089 115 L CA -0.438 54.418 54.840 0.027 0.000 0.836 115 L CB 0.443 42.489 42.059 -0.023 0.000 1.184 115 L HN 0.542 nan 8.230 nan 0.000 0.444 116 V N 4.146 124.132 119.914 0.120 0.000 2.383 116 V HA 0.282 4.402 4.120 0.000 0.000 0.275 116 V C 0.438 176.595 176.094 0.105 0.000 1.036 116 V CA -0.354 61.991 62.300 0.076 0.000 0.889 116 V CB 1.552 33.395 31.823 0.032 0.000 0.985 116 V HN 0.819 nan 8.190 nan 0.000 0.459 117 T N 4.434 119.026 114.554 0.063 0.000 2.847 117 T HA 0.559 4.909 4.350 0.000 0.000 0.291 117 T C -0.861 173.907 174.700 0.113 0.000 0.998 117 T CA -0.490 61.665 62.100 0.091 0.000 0.967 117 T CB 1.288 70.179 68.868 0.038 0.000 0.954 117 T HN 0.283 nan 8.240 nan 0.000 0.441 118 V N 4.884 124.879 119.914 0.135 0.000 2.334 118 V HA 0.710 4.831 4.120 0.000 0.000 0.267 118 V C 0.324 176.505 176.094 0.146 0.000 1.040 118 V CA -0.393 61.980 62.300 0.121 0.000 0.866 118 V CB 0.556 32.442 31.823 0.105 0.000 1.019 118 V HN 1.009 nan 8.190 nan 0.000 0.468 119 S N 2.710 118.504 115.700 0.156 0.000 2.537 119 S HA 0.343 4.813 4.470 0.000 0.000 0.271 119 S C 0.799 175.461 174.600 0.103 0.000 1.148 119 S CA 0.069 58.361 58.200 0.153 0.000 0.868 119 S CB 2.128 65.510 63.200 0.302 0.000 1.115 119 S HN 0.797 nan 8.310 nan 0.000 0.461 120 S N 2.108 117.833 115.700 0.041 0.000 2.522 120 S HA 0.340 4.810 4.470 0.000 0.000 0.227 120 S C 0.989 175.595 174.600 0.010 0.000 0.986 120 S CA 0.280 58.493 58.200 0.022 0.000 0.929 120 S CB -0.370 62.830 63.200 -0.001 0.000 0.769 120 S HN 1.067 nan 8.310 nan 0.000 0.529 121 A N 2.271 125.076 122.820 -0.024 0.000 2.346 121 A HA 0.618 4.938 4.320 0.000 0.000 0.252 121 A C 0.647 178.279 177.584 0.079 0.000 1.089 121 A CA -0.177 51.808 52.037 -0.087 0.000 0.797 121 A CB 0.244 18.977 19.000 -0.444 0.000 1.047 121 A HN 0.586 nan 8.150 nan 0.000 0.494 122 S N -0.436 115.310 115.700 0.077 0.000 2.689 122 S HA 0.583 5.054 4.470 0.000 0.000 0.306 122 S C 0.090 174.837 174.600 0.244 0.000 1.104 122 S CA -0.396 57.899 58.200 0.158 0.000 0.973 122 S CB 0.918 64.168 63.200 0.083 0.000 1.121 122 S HN 0.780 nan 8.310 nan 0.000 0.523 123 T N 1.526 116.207 114.554 0.211 0.000 2.800 123 T HA 0.115 4.465 4.350 0.000 0.000 0.283 123 T C -0.280 174.494 174.700 0.124 0.000 0.999 123 T CA 0.797 63.007 62.100 0.184 0.000 1.176 123 T CB -0.563 68.363 68.868 0.097 0.000 0.973 123 T HN 0.636 nan 8.240 nan 0.000 0.519 124 K N 3.373 123.858 120.400 0.142 0.000 2.545 124 K HA 0.573 4.893 4.320 0.000 0.000 0.252 124 K C 0.197 176.748 176.600 -0.082 0.000 0.948 124 K CA -0.524 55.796 56.287 0.056 0.000 0.827 124 K CB 1.235 33.805 32.500 0.115 0.000 1.128 124 K HN 0.605 nan 8.250 nan 0.000 0.429 125 G N 4.227 112.914 108.800 -0.188 0.000 2.527 125 G HA2 0.298 4.258 3.960 0.000 0.000 0.248 125 G HA3 0.298 4.258 3.960 0.000 0.000 0.248 125 G C -2.306 172.552 174.900 -0.070 0.000 1.231 125 G CA -1.050 43.875 45.100 -0.292 0.000 0.838 125 G HN 0.542 nan 8.290 nan 0.000 0.570 126 P HA 0.242 nan 4.420 nan 0.000 0.277 126 P C -0.405 176.854 177.300 -0.068 0.000 1.240 126 P CA -0.418 62.713 63.100 0.051 0.000 0.798 126 P CB 1.418 33.118 31.700 -0.001 0.000 0.979 127 S N 0.420 116.048 115.700 -0.121 0.000 2.525 127 S HA 0.358 4.828 4.470 0.000 0.000 0.278 127 S C -0.006 174.227 174.600 -0.612 0.000 1.234 127 S CA -0.559 57.408 58.200 -0.388 0.000 1.058 127 S CB 0.535 63.469 63.200 -0.444 0.000 0.983 127 S HN 0.196 nan 8.310 nan 0.000 0.495 128 V N 4.648 124.180 119.914 -0.636 0.000 2.384 128 V HA 0.532 4.652 4.120 0.000 0.000 0.287 128 V C -1.037 174.744 176.094 -0.523 0.000 1.020 128 V CA -0.575 61.442 62.300 -0.471 0.000 0.850 128 V CB 0.426 32.108 31.823 -0.235 0.000 0.987 128 V HN 0.700 nan 8.190 nan 0.000 0.436 129 F N 5.765 125.744 119.950 0.047 0.000 2.522 129 F HA 0.671 5.198 4.527 0.000 0.000 0.324 129 F C -2.129 173.710 175.800 0.065 0.000 1.077 129 F CA -3.062 54.968 58.000 0.051 0.000 0.944 129 F CB 1.739 40.771 39.000 0.054 0.000 1.175 129 F HN 0.275 nan 8.300 nan 0.000 0.468 130 P HA 0.224 nan 4.420 nan 0.000 0.274 130 P C -0.932 176.482 177.300 0.189 0.000 1.231 130 P CA -0.123 63.096 63.100 0.198 0.000 0.790 130 P CB 1.175 32.973 31.700 0.163 0.000 0.951 131 L N 1.785 123.117 121.223 0.182 0.000 2.313 131 L HA 0.486 4.826 4.340 0.000 0.000 0.273 131 L C 0.569 177.503 176.870 0.106 0.000 1.028 131 L CA -0.814 54.108 54.840 0.136 0.000 0.871 131 L CB 1.021 43.165 42.059 0.142 0.000 1.242 131 L HN 0.355 nan 8.230 nan 0.000 0.434 132 A N 5.316 128.185 122.820 0.082 0.000 2.328 132 A HA 0.715 5.035 4.320 0.000 0.000 0.284 132 A C -2.009 175.597 177.584 0.037 0.000 1.160 132 A CA -1.124 50.952 52.037 0.066 0.000 0.818 132 A CB -0.079 18.959 19.000 0.063 0.000 1.087 132 A HN 0.421 nan 8.150 nan 0.000 0.504 133 P HA 0.269 nan 4.420 nan 0.000 0.271 133 P C 0.071 177.376 177.300 0.008 0.000 1.244 133 P CA 0.032 63.133 63.100 0.001 0.000 0.793 133 P CB 0.822 32.513 31.700 -0.015 0.000 0.984 134 S N -0.986 114.714 115.700 0.000 0.000 2.794 134 S HA 0.813 5.283 4.470 0.000 0.000 0.299 134 S C -0.621 173.979 174.600 -0.000 0.000 1.179 134 S CA -0.490 57.712 58.200 0.003 0.000 0.838 134 S CB 1.390 64.591 63.200 0.002 0.000 1.206 134 S HN 0.473 nan 8.310 nan 0.000 0.523 142 T N -0.900 113.640 114.554 -0.023 0.000 2.909 142 T HA 0.827 5.177 4.350 0.000 0.000 0.299 142 T C -0.680 173.991 174.700 -0.047 0.000 1.073 142 T CA 0.636 62.715 62.100 -0.036 0.000 0.999 142 T CB 1.902 70.745 68.868 -0.042 0.000 1.098 142 T HN 1.595 nan 8.240 nan 0.000 0.477 143 A N 1.706 124.486 122.820 -0.066 0.000 2.386 143 A HA 1.001 5.321 4.320 0.000 0.000 0.308 143 A C -0.104 177.408 177.584 -0.120 0.000 1.128 143 A CA -0.696 51.294 52.037 -0.078 0.000 0.789 143 A CB 1.319 20.277 19.000 -0.069 0.000 1.325 143 A HN 1.623 nan 8.150 nan 0.000 0.437 144 A N 0.241 122.995 122.820 -0.110 0.000 2.337 144 A HA 0.812 5.132 4.320 0.000 0.000 0.329 144 A C -0.631 176.873 177.584 -0.134 0.000 1.146 144 A CA -0.392 51.564 52.037 -0.135 0.000 0.800 144 A CB 0.587 19.533 19.000 -0.089 0.000 1.220 144 A HN 1.998 nan 8.150 nan 0.000 0.472 145 L N -0.755 120.356 121.223 -0.188 0.000 2.502 145 L HA 1.092 5.432 4.340 0.000 0.000 0.253 145 L C 0.007 176.840 176.870 -0.062 0.000 1.070 145 L CA -0.033 54.740 54.840 -0.112 0.000 0.871 145 L CB 1.413 43.386 42.059 -0.143 0.000 1.487 145 L HN 1.352 nan 8.230 nan 0.000 0.408 146 G N -1.467 107.426 108.800 0.155 0.000 2.490 146 G HA2 0.557 4.517 3.960 0.000 0.000 0.308 146 G HA3 0.557 4.517 3.960 0.000 0.000 0.308 146 G C -2.036 173.149 174.900 0.474 0.000 1.286 146 G CA -0.327 45.016 45.100 0.405 0.000 0.825 146 G HN 0.810 nan 8.290 nan 0.000 0.479 147 c N -0.306 118.551 118.600 0.428 0.000 2.482 147 c HA 0.683 5.253 4.570 0.000 0.000 0.317 147 c C -0.373 173.838 174.090 0.202 0.000 1.197 147 c CA -0.574 55.890 56.329 0.224 0.000 1.432 147 c CB 0.604 43.138 42.510 0.041 0.000 2.062 147 c HN 0.779 nan 8.230 nan 0.000 0.471 148 L N 4.532 125.870 121.223 0.192 0.000 2.265 148 L HA 0.636 4.976 4.340 0.000 0.000 0.288 148 L C -0.447 176.495 176.870 0.120 0.000 1.058 148 L CA 0.307 55.267 54.840 0.201 0.000 0.809 148 L CB 1.033 43.259 42.059 0.278 0.000 1.179 148 L HN 0.523 nan 8.230 nan 0.000 0.429 149 V N 6.096 126.086 119.914 0.126 0.000 2.257 149 V HA 0.377 4.497 4.120 0.000 0.000 0.269 149 V C 0.151 176.374 176.094 0.214 0.000 1.040 149 V CA -0.635 61.710 62.300 0.075 0.000 0.813 149 V CB 0.516 32.361 31.823 0.038 0.000 1.065 149 V HN 0.764 nan 8.190 nan 0.000 0.457 150 K N 2.663 123.154 120.400 0.153 0.000 2.123 150 K HA 0.429 4.750 4.320 0.000 0.000 0.259 150 K C -0.531 176.221 176.600 0.252 0.000 0.960 150 K CA -0.477 55.951 56.287 0.235 0.000 0.872 150 K CB 0.869 33.536 32.500 0.278 0.000 1.079 150 K HN 0.576 nan 8.250 nan 0.000 0.440 151 D N 2.165 122.703 120.400 0.230 0.000 3.133 151 D HA -0.228 4.413 4.640 0.000 0.000 0.239 151 D C -1.320 175.137 176.300 0.262 0.000 1.136 151 D CA 1.293 55.396 54.000 0.172 0.000 0.898 151 D CB -1.243 39.636 40.800 0.132 0.000 0.959 151 D HN 0.517 nan 8.370 nan 0.000 0.415 152 Y N -1.115 119.317 120.300 0.221 0.000 2.609 152 Y HA 0.821 5.371 4.550 0.001 0.000 0.342 152 Y C -1.320 174.881 175.900 0.502 0.000 1.058 152 Y CA -1.767 56.503 58.100 0.284 0.000 1.055 152 Y CB 1.692 40.352 38.460 0.332 0.000 1.292 152 Y HN 0.019 nan 8.280 nan 0.000 0.476 153 F N 3.024 123.259 119.950 0.474 0.000 2.669 153 F HA 0.630 5.157 4.527 0.000 0.000 0.315 153 F C -3.053 172.999 175.800 0.420 0.000 1.109 153 F CA -1.786 56.458 58.000 0.407 0.000 1.028 153 F CB 2.244 41.355 39.000 0.185 0.000 1.287 153 F HN 0.462 nan 8.300 nan 0.000 0.452 154 P HA 0.238 nan 4.420 nan 0.000 0.306 154 P C -0.899 176.315 177.300 -0.143 0.000 1.309 154 P CA -0.234 62.443 63.100 -0.704 0.000 0.759 154 P CB 0.930 32.150 31.700 -0.800 0.000 1.314 155 E N 0.053 120.068 120.200 -0.307 0.000 2.425 155 E HA 0.147 4.498 4.350 0.000 0.000 0.258 155 E C -1.872 174.581 176.600 -0.245 0.000 1.151 155 E CA -0.693 55.544 56.400 -0.271 0.000 0.958 155 E CB -0.631 28.842 29.700 -0.378 0.000 0.968 155 E HN 0.409 nan 8.360 nan 0.000 0.451 156 P HA 0.332 nan 4.420 nan 0.000 0.287 156 P C -0.892 176.162 177.300 -0.411 0.000 1.292 156 P CA -0.689 62.262 63.100 -0.248 0.000 0.879 156 P CB 1.181 32.777 31.700 -0.172 0.000 1.214 157 V N 0.001 119.702 119.914 -0.355 0.000 2.628 157 V HA 0.493 4.613 4.120 0.000 0.000 0.306 157 V C 0.150 176.107 176.094 -0.229 0.000 1.045 157 V CA -0.186 61.858 62.300 -0.428 0.000 0.905 157 V CB 2.015 33.441 31.823 -0.662 0.000 0.997 157 V HN 0.583 nan 8.190 nan 0.000 0.436 158 T N 3.528 117.965 114.554 -0.194 0.000 2.888 158 T HA 0.767 5.117 4.350 0.000 0.000 0.284 158 T C -1.127 173.500 174.700 -0.121 0.000 1.017 158 T CA -0.299 61.726 62.100 -0.124 0.000 1.022 158 T CB 1.527 70.332 68.868 -0.106 0.000 1.013 158 T HN 0.418 nan 8.240 nan 0.000 0.465 159 V N 3.102 122.964 119.914 -0.087 0.000 2.777 159 V HA 0.695 4.815 4.120 0.000 0.000 0.306 159 V C -0.379 175.666 176.094 -0.081 0.000 1.112 159 V CA -0.872 61.358 62.300 -0.116 0.000 0.917 159 V CB 1.991 33.761 31.823 -0.089 0.000 1.018 159 V HN 1.041 nan 8.190 nan 0.000 0.426 160 S N 2.552 118.157 115.700 -0.159 0.000 2.704 160 S HA 0.867 5.337 4.470 0.000 0.000 0.296 160 S C -1.920 172.555 174.600 -0.208 0.000 1.138 160 S CA -0.777 57.390 58.200 -0.055 0.000 0.875 160 S CB 2.177 65.368 63.200 -0.014 0.000 1.151 160 S HN 0.544 nan 8.310 nan 0.000 0.500 161 W N 0.725 122.042 121.300 0.028 0.000 2.619 161 W HA 0.560 5.220 4.660 0.000 0.000 0.327 161 W C -0.159 176.391 176.519 0.052 0.000 1.027 161 W CA -0.234 57.144 57.345 0.055 0.000 1.233 161 W CB 0.695 30.203 29.460 0.079 0.000 1.370 161 W HN 1.016 nan 8.180 nan 0.000 0.453 162 N N 2.486 121.320 118.700 0.225 0.000 2.758 162 N HA -0.244 4.496 4.740 0.000 0.000 0.248 162 N C 0.080 175.637 175.510 0.078 0.000 1.076 162 N CA 0.758 53.890 53.050 0.137 0.000 0.696 162 N CB -1.032 37.546 38.487 0.151 0.000 0.979 162 N HN 0.469 nan 8.380 nan 0.000 0.550 163 S N -2.184 113.542 115.700 0.043 0.000 3.581 163 S HA -0.168 4.302 4.470 0.000 0.000 0.354 163 S C 1.443 176.062 174.600 0.033 0.000 1.059 163 S CA 1.644 59.855 58.200 0.019 0.000 1.060 163 S CB -1.565 61.639 63.200 0.008 0.000 0.908 163 S HN 1.342 nan 8.310 nan 0.000 0.475 164 G N -0.630 108.206 108.800 0.061 0.000 2.213 164 G HA2 -0.089 3.872 3.960 0.000 0.000 0.226 164 G HA3 -0.089 3.872 3.960 0.000 0.000 0.226 164 G C 0.854 175.797 174.900 0.071 0.000 0.992 164 G CA 0.843 45.980 45.100 0.061 0.000 0.632 164 G HN 1.624 nan 8.290 nan 0.000 0.511 165 A N -0.648 122.218 122.820 0.076 0.000 1.968 165 A HA 0.558 4.878 4.320 0.000 0.000 0.217 165 A C 1.261 178.896 177.584 0.085 0.000 1.169 165 A CA 1.689 53.766 52.037 0.066 0.000 0.638 165 A CB -0.008 19.024 19.000 0.053 0.000 0.812 165 A HN 1.258 nan 8.150 nan 0.000 0.446 166 L N 1.444 122.748 121.223 0.135 0.000 2.259 166 L HA 0.419 4.759 4.340 0.000 0.000 0.288 166 L C 0.968 177.917 176.870 0.131 0.000 1.051 166 L CA 0.979 55.905 54.840 0.143 0.000 0.824 166 L CB 0.947 43.138 42.059 0.221 0.000 1.206 166 L HN 0.282 nan 8.230 nan 0.000 0.429 167 T N -1.162 113.435 114.554 0.071 0.000 2.975 167 T HA 0.242 4.592 4.350 0.000 0.000 0.261 167 T C 0.799 175.504 174.700 0.008 0.000 0.984 167 T CA -0.027 62.103 62.100 0.050 0.000 0.911 167 T CB -0.001 68.889 68.868 0.037 0.000 1.127 167 T HN 0.410 nan 8.240 nan 0.000 0.514 168 S N 0.857 116.558 115.700 0.002 0.000 2.545 168 S HA 0.524 4.994 4.470 0.000 0.000 0.275 168 S C 1.372 175.954 174.600 -0.029 0.000 1.299 168 S CA 0.449 58.644 58.200 -0.010 0.000 1.048 168 S CB 0.451 63.650 63.200 -0.001 0.000 0.938 168 S HN 1.057 nan 8.310 nan 0.000 0.496 169 G N 2.237 111.032 108.800 -0.007 0.000 2.148 169 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 169 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 169 G C 0.053 174.981 174.900 0.047 0.000 0.981 169 G CA 0.124 45.232 45.100 0.013 0.000 0.670 169 G HN 0.707 nan 8.290 nan 0.000 0.528 170 V N 0.913 120.832 119.914 0.007 0.000 2.465 170 V HA 0.605 4.725 4.120 0.000 0.000 0.279 170 V C 0.082 176.190 176.094 0.023 0.000 1.045 170 V CA -0.454 61.831 62.300 -0.024 0.000 0.938 170 V CB 1.390 33.197 31.823 -0.028 0.000 0.986 170 V HN 0.375 nan 8.190 nan 0.000 0.467 171 H N 1.442 120.421 119.070 -0.152 0.000 2.906 171 H HA 0.480 5.036 4.556 0.000 0.000 0.324 171 H C -0.224 174.923 175.328 -0.301 0.000 0.973 171 H CA -0.330 55.545 56.048 -0.287 0.000 1.321 171 H CB 1.540 31.058 29.762 -0.406 0.000 1.535 171 H HN 0.611 nan 8.280 nan 0.000 0.518 172 T N 4.564 119.012 114.554 -0.177 0.000 2.758 172 T HA 0.313 4.664 4.350 0.000 0.000 0.285 172 T C -0.018 174.603 174.700 -0.132 0.000 0.981 172 T CA -0.530 61.540 62.100 -0.049 0.000 0.965 172 T CB 0.128 69.020 68.868 0.040 0.000 0.927 172 T HN 0.221 nan 8.240 nan 0.000 0.448 173 F N 3.460 123.482 119.950 0.121 0.000 2.389 173 F HA 0.358 4.885 4.527 0.000 0.000 0.337 173 F C -1.649 174.206 175.800 0.091 0.000 1.112 173 F CA -2.397 55.667 58.000 0.106 0.000 1.192 173 F CB 0.204 39.272 39.000 0.113 0.000 1.185 173 F HN 0.335 nan 8.300 nan 0.000 0.552 174 P HA -0.019 nan 4.420 nan 0.000 0.258 174 P C -0.731 176.695 177.300 0.210 0.000 1.172 174 P CA 0.046 63.257 63.100 0.184 0.000 0.762 174 P CB 0.072 31.870 31.700 0.163 0.000 0.764 175 A N 3.681 126.608 122.820 0.178 0.000 2.587 175 A HA 0.155 4.475 4.320 0.000 0.000 0.233 175 A C 0.180 177.891 177.584 0.212 0.000 1.049 175 A CA 0.288 52.448 52.037 0.205 0.000 0.754 175 A CB 0.010 19.083 19.000 0.122 0.000 0.977 175 A HN 0.447 nan 8.150 nan 0.000 0.509 176 V N 4.318 124.371 119.914 0.232 0.000 2.604 176 V HA 0.421 4.541 4.120 0.000 0.000 0.305 176 V C -0.270 175.936 176.094 0.187 0.000 1.043 176 V CA -0.926 61.489 62.300 0.192 0.000 0.888 176 V CB 1.734 33.625 31.823 0.114 0.000 0.995 176 V HN 0.839 nan 8.190 nan 0.000 0.429 177 L N 6.472 127.764 121.223 0.115 0.000 2.312 177 L HA 0.398 4.738 4.340 0.000 0.000 0.287 177 L C 0.447 177.262 176.870 -0.093 0.000 1.091 177 L CA -0.073 54.699 54.840 -0.113 0.000 0.846 177 L CB 0.911 42.888 42.059 -0.137 0.000 1.219 177 L HN 0.818 nan 8.230 nan 0.000 0.439 178 Q N 1.456 121.190 119.800 -0.109 0.000 2.432 178 Q HA -0.026 4.315 4.340 0.000 0.000 0.264 178 Q C 1.422 177.369 176.000 -0.088 0.000 1.035 178 Q CA 0.391 56.152 55.803 -0.070 0.000 0.908 178 Q CB 0.836 29.543 28.738 -0.051 0.000 1.280 178 Q HN 0.782 nan 8.270 nan 0.000 0.455 179 S N -0.458 115.208 115.700 -0.057 0.000 2.469 179 S HA -0.171 4.300 4.470 0.000 0.000 0.238 179 S C 1.743 176.299 174.600 -0.072 0.000 0.998 179 S CA 1.045 59.210 58.200 -0.058 0.000 0.957 179 S CB -0.287 62.890 63.200 -0.037 0.000 0.764 179 S HN 0.685 nan 8.310 nan 0.000 0.514 180 S N 0.919 116.574 115.700 -0.074 0.000 2.469 180 S HA 0.264 4.735 4.470 0.000 0.000 0.238 180 S C 1.806 176.330 174.600 -0.127 0.000 0.998 180 S CA 0.844 58.995 58.200 -0.082 0.000 0.957 180 S CB -0.979 62.184 63.200 -0.062 0.000 0.764 180 S HN 1.479 nan 8.310 nan 0.000 0.514 181 G N -0.055 108.644 108.800 -0.169 0.000 2.194 181 G HA2 -0.178 3.783 3.960 0.000 0.000 0.236 181 G HA3 -0.178 3.783 3.960 0.000 0.000 0.236 181 G C -0.168 174.535 174.900 -0.328 0.000 0.987 181 G CA 0.139 45.089 45.100 -0.249 0.000 0.635 181 G HN 0.431 nan 8.290 nan 0.000 0.520 182 L N 0.498 121.576 121.223 -0.242 0.000 2.379 182 L HA 0.707 5.047 4.340 0.000 0.000 0.269 182 L C 0.580 177.271 176.870 -0.297 0.000 1.084 182 L CA -1.702 53.021 54.840 -0.195 0.000 0.802 182 L CB 0.434 42.456 42.059 -0.062 0.000 1.175 182 L HN 0.146 nan 8.230 nan 0.000 0.448 183 Y N 0.215 120.364 120.300 -0.252 0.000 2.316 183 Y HA 0.515 5.066 4.550 0.000 0.000 0.324 183 Y C 0.706 176.401 175.900 -0.343 0.000 1.267 183 Y CA 0.017 57.870 58.100 -0.412 0.000 1.311 183 Y CB 1.577 39.552 38.460 -0.809 0.000 1.267 183 Y HN 0.551 nan 8.280 nan 0.000 0.516 184 S N 2.138 117.886 115.700 0.080 0.000 2.536 184 S HA 0.810 5.281 4.470 0.000 0.000 0.271 184 S C -1.736 173.035 174.600 0.284 0.000 1.134 184 S CA -0.658 57.677 58.200 0.225 0.000 0.897 184 S CB 0.599 63.900 63.200 0.168 0.000 1.094 184 S HN 0.602 nan 8.310 nan 0.000 0.473 185 L N 0.998 122.429 121.223 0.347 0.000 2.403 185 L HA 0.934 5.274 4.340 0.000 0.000 0.253 185 L C -0.658 176.365 176.870 0.256 0.000 1.045 185 L CA -0.518 54.494 54.840 0.287 0.000 0.845 185 L CB 1.510 43.753 42.059 0.308 0.000 1.447 185 L HN 0.442 nan 8.230 nan 0.000 0.411 186 S N 0.057 115.932 115.700 0.292 0.000 2.503 186 S HA 0.792 5.262 4.470 0.000 0.000 0.301 186 S C -0.896 173.964 174.600 0.433 0.000 1.087 186 S CA -0.500 57.892 58.200 0.319 0.000 1.042 186 S CB 1.607 64.957 63.200 0.249 0.000 1.043 186 S HN 0.839 nan 8.310 nan 0.000 0.489 187 S N 1.834 117.760 115.700 0.376 0.000 2.503 187 S HA 0.853 5.323 4.470 0.000 0.000 0.301 187 S C -1.068 173.829 174.600 0.495 0.000 1.087 187 S CA -0.461 57.991 58.200 0.420 0.000 1.042 187 S CB 1.130 64.571 63.200 0.402 0.000 1.043 187 S HN 0.491 nan 8.310 nan 0.000 0.489 188 V N 3.552 123.678 119.914 0.354 0.000 3.130 188 V HA 0.889 5.010 4.120 0.000 0.000 0.310 188 V C -1.120 174.884 176.094 -0.149 0.000 1.158 188 V CA -0.445 61.946 62.300 0.152 0.000 1.029 188 V CB 2.302 34.268 31.823 0.238 0.000 1.057 188 V HN 0.755 nan 8.190 nan 0.000 0.436 189 V N 2.946 122.646 119.914 -0.357 0.000 2.924 189 V HA 0.704 4.824 4.120 0.000 0.000 0.300 189 V C -0.508 175.367 176.094 -0.366 0.000 1.227 189 V CA 0.159 62.178 62.300 -0.469 0.000 0.954 189 V CB 2.647 33.910 31.823 -0.933 0.000 1.055 189 V HN 1.102 nan 8.190 nan 0.000 0.429 190 T N 3.894 118.296 114.554 -0.253 0.000 2.837 190 T HA 0.848 5.199 4.350 0.000 0.000 0.285 190 T C -0.311 174.267 174.700 -0.204 0.000 0.984 190 T CA -0.135 61.840 62.100 -0.209 0.000 1.049 190 T CB 1.392 70.176 68.868 -0.140 0.000 0.947 190 T HN 1.695 nan 8.240 nan 0.000 0.472 191 V N -1.029 118.763 119.914 -0.203 0.000 3.159 191 V HA 0.820 4.940 4.120 0.000 0.000 0.308 191 V C -3.204 172.842 176.094 -0.081 0.000 1.190 191 V CA -3.223 58.984 62.300 -0.155 0.000 1.037 191 V CB 1.463 33.099 31.823 -0.312 0.000 1.060 191 V HN 0.680 nan 8.190 nan 0.000 0.437 192 P HA 0.350 nan 4.420 nan 0.000 0.275 192 P C 0.608 177.913 177.300 0.007 0.000 1.227 192 P CA -0.036 63.064 63.100 -0.000 0.000 0.781 192 P CB 1.084 32.798 31.700 0.024 0.000 0.906 193 S N 0.903 116.602 115.700 -0.001 0.000 2.406 193 S HA -0.145 4.325 4.470 0.000 0.000 0.228 193 S C 1.860 176.475 174.600 0.025 0.000 1.020 193 S CA 1.283 59.486 58.200 0.005 0.000 0.965 193 S CB -1.229 61.969 63.200 -0.004 0.000 0.798 193 S HN 0.616 nan 8.310 nan 0.000 0.488 194 S N 3.172 118.887 115.700 0.025 0.000 2.407 194 S HA -0.234 4.236 4.470 0.000 0.000 0.235 194 S C 2.074 176.704 174.600 0.050 0.000 1.036 194 S CA 1.542 59.760 58.200 0.031 0.000 1.013 194 S CB -1.118 62.097 63.200 0.025 0.000 0.820 194 S HN 0.728 nan 8.310 nan 0.000 0.476 195 S N 2.868 118.612 115.700 0.073 0.000 2.356 195 S HA 0.016 4.486 4.470 0.000 0.000 0.223 195 S C 0.893 175.583 174.600 0.150 0.000 1.032 195 S CA 0.307 58.578 58.200 0.119 0.000 1.005 195 S CB -1.198 62.119 63.200 0.195 0.000 0.867 195 S HN 0.563 nan 8.310 nan 0.000 0.449 196 L N 1.832 123.147 121.223 0.153 0.000 2.506 196 L HA 0.389 4.729 4.340 0.000 0.000 0.281 196 L C 1.832 178.769 176.870 0.112 0.000 1.228 196 L CA 0.438 55.379 54.840 0.169 0.000 0.850 196 L CB -0.543 41.572 42.059 0.095 0.000 1.110 196 L HN 0.557 nan 8.230 nan 0.000 0.496 197 G N 0.873 109.742 108.800 0.116 0.000 2.189 197 G HA2 -0.332 3.629 3.960 0.000 0.000 0.267 197 G HA3 -0.332 3.629 3.960 0.000 0.000 0.267 197 G C 0.649 175.581 174.900 0.053 0.000 0.975 197 G CA 0.859 46.004 45.100 0.074 0.000 0.644 197 G HN 0.856 nan 8.290 nan 0.000 0.537 198 T N -4.145 110.439 114.554 0.050 0.000 3.105 198 T HA 0.376 4.727 4.350 0.000 0.000 0.257 198 T C 0.832 175.525 174.700 -0.012 0.000 0.949 198 T CA 0.466 62.578 62.100 0.020 0.000 0.959 198 T CB 0.470 69.350 68.868 0.019 0.000 1.205 198 T HN 0.374 nan 8.240 nan 0.000 0.496 199 Q N 2.523 122.305 119.800 -0.029 0.000 2.260 199 Q HA 0.487 4.828 4.340 0.000 0.000 0.242 199 Q C -0.540 175.305 176.000 -0.258 0.000 0.932 199 Q CA -0.227 55.472 55.803 -0.173 0.000 0.891 199 Q CB 1.431 30.016 28.738 -0.255 0.000 1.222 199 Q HN 0.552 nan 8.270 nan 0.000 0.453 200 T N -0.763 113.590 114.554 -0.336 0.000 2.794 200 T HA 0.515 4.865 4.350 0.000 0.000 0.280 200 T C -0.904 173.566 174.700 -0.383 0.000 0.987 200 T CA -0.575 61.385 62.100 -0.234 0.000 0.993 200 T CB 0.366 69.188 68.868 -0.078 0.000 0.939 200 T HN 0.298 nan 8.240 nan 0.000 0.449 201 Y N 2.341 122.720 120.300 0.132 0.000 2.345 201 Y HA 0.585 5.136 4.550 0.001 0.000 0.331 201 Y C -0.110 175.948 175.900 0.263 0.000 0.959 201 Y CA -1.406 56.833 58.100 0.233 0.000 1.204 201 Y CB 0.982 39.582 38.460 0.233 0.000 1.135 201 Y HN 0.608 nan 8.280 nan 0.000 0.477 202 I N 3.969 124.737 120.570 0.330 0.000 2.378 202 I HA 0.386 4.556 4.170 0.000 0.000 0.291 202 I C -0.311 175.749 176.117 -0.095 0.000 0.992 202 I CA -0.799 60.572 61.300 0.120 0.000 1.154 202 I CB 1.082 39.103 38.000 0.036 0.000 1.315 202 I HN 0.647 nan 8.210 nan 0.000 0.448 203 c N 3.083 121.381 118.600 -0.503 0.000 2.388 203 c HA 0.589 5.160 4.570 0.000 0.000 0.362 203 c C -0.168 173.619 174.090 -0.505 0.000 1.266 203 c CA -0.852 54.862 56.329 -1.025 0.000 2.028 203 c CB -0.488 41.120 42.510 -1.504 0.000 2.440 203 c HN 0.837 nan 8.230 nan 0.000 0.547 204 N N 2.117 120.557 118.700 -0.434 0.000 2.511 204 N HA 0.516 5.256 4.740 0.000 0.000 0.249 204 N C -0.969 174.403 175.510 -0.230 0.000 0.971 204 N CA -0.493 52.411 53.050 -0.244 0.000 0.938 204 N CB 1.607 40.000 38.487 -0.157 0.000 1.131 204 N HN 0.626 nan 8.380 nan 0.000 0.505 205 V N 2.084 121.878 119.914 -0.199 0.000 2.439 205 V HA 0.352 4.472 4.120 0.000 0.000 0.282 205 V C -0.112 175.905 176.094 -0.128 0.000 1.039 205 V CA -0.594 61.602 62.300 -0.173 0.000 0.913 205 V CB 1.176 32.895 31.823 -0.173 0.000 0.983 205 V HN 0.673 nan 8.190 nan 0.000 0.460 206 N N 2.387 121.012 118.700 -0.124 0.000 2.346 206 N HA 0.276 5.017 4.740 0.000 0.000 0.289 206 N C -1.099 174.353 175.510 -0.097 0.000 1.027 206 N CA -0.468 52.529 53.050 -0.088 0.000 0.864 206 N CB 1.216 39.656 38.487 -0.078 0.000 1.370 206 N HN 0.722 nan 8.380 nan 0.000 0.481 207 H N 3.849 122.832 119.070 -0.146 0.000 2.539 207 H HA 0.289 4.846 4.556 0.000 0.000 0.247 207 H C 0.374 175.652 175.328 -0.082 0.000 1.363 207 H CA -0.146 55.814 56.048 -0.146 0.000 1.371 207 H CB 0.551 30.217 29.762 -0.161 0.000 1.438 207 H HN 0.592 nan 8.280 nan 0.000 0.523 208 K N 2.253 122.661 120.400 0.014 0.000 2.147 208 K HA -0.064 4.256 4.320 0.000 0.000 0.205 208 K C -0.947 175.709 176.600 0.094 0.000 1.049 208 K CA 0.991 57.298 56.287 0.033 0.000 0.936 208 K CB -0.368 32.119 32.500 -0.021 0.000 0.722 208 K HN 0.423 nan 8.250 nan 0.000 0.446 209 P HA -0.142 nan 4.420 nan 0.000 0.216 209 P C 1.082 178.479 177.300 0.160 0.000 1.150 209 P CA 1.431 64.638 63.100 0.179 0.000 0.837 209 P CB 0.064 31.907 31.700 0.238 0.000 0.786 210 S N -2.793 113.005 115.700 0.163 0.000 2.557 210 S HA 0.161 4.631 4.470 0.000 0.000 0.223 210 S C 0.825 175.424 174.600 -0.001 0.000 0.969 210 S CA 0.007 58.197 58.200 -0.017 0.000 0.927 210 S CB -1.103 61.961 63.200 -0.227 0.000 0.806 210 S HN -0.007 nan 8.310 nan 0.000 0.489 211 N N 0.844 119.568 118.700 0.040 0.000 2.714 211 N HA -0.146 4.595 4.740 0.000 0.000 0.250 211 N C -0.933 174.576 175.510 -0.001 0.000 1.117 211 N CA 1.250 54.310 53.050 0.017 0.000 0.719 211 N CB -1.840 36.651 38.487 0.007 0.000 1.081 211 N HN 0.560 nan 8.380 nan 0.000 0.557 212 T N 0.598 115.151 114.554 -0.001 0.000 2.875 212 T HA 0.501 4.852 4.350 0.000 0.000 0.284 212 T C 0.052 174.740 174.700 -0.020 0.000 0.995 212 T CA -0.308 61.777 62.100 -0.026 0.000 1.060 212 T CB 1.804 70.634 68.868 -0.063 0.000 0.967 212 T HN 0.194 nan 8.240 nan 0.000 0.476 213 K N 2.336 122.713 120.400 -0.038 0.000 2.652 213 K HA 0.567 4.887 4.320 0.000 0.000 0.249 213 K C -1.726 174.838 176.600 -0.060 0.000 0.986 213 K CA -0.438 55.820 56.287 -0.048 0.000 0.867 213 K CB 1.237 33.714 32.500 -0.039 0.000 1.201 213 K HN 0.373 nan 8.250 nan 0.000 0.450 214 V N 2.773 122.639 119.914 -0.081 0.000 2.680 214 V HA 0.471 4.592 4.120 0.000 0.000 0.309 214 V C -0.906 175.126 176.094 -0.104 0.000 1.052 214 V CA -0.900 61.347 62.300 -0.088 0.000 0.908 214 V CB 2.073 33.834 31.823 -0.103 0.000 1.001 214 V HN 0.712 nan 8.190 nan 0.000 0.431 215 D N 2.937 123.285 120.400 -0.087 0.000 2.391 215 D HA 0.531 5.171 4.640 0.000 0.000 0.245 215 D C -0.599 175.654 176.300 -0.077 0.000 1.069 215 D CA -0.567 53.376 54.000 -0.095 0.000 0.831 215 D CB 2.456 43.216 40.800 -0.066 0.000 1.204 215 D HN 0.304 nan 8.370 nan 0.000 0.503 216 K N 1.507 121.850 120.400 -0.095 0.000 2.502 216 K HA 0.227 4.547 4.320 0.000 0.000 0.254 216 K C -0.547 176.052 176.600 -0.002 0.000 0.947 216 K CA -0.742 55.520 56.287 -0.043 0.000 0.834 216 K CB 1.507 33.980 32.500 -0.045 0.000 1.112 216 K HN 0.098 nan 8.250 nan 0.000 0.427 217 K N 2.159 122.583 120.400 0.039 0.000 2.448 217 K HA 0.210 4.530 4.320 0.000 0.000 0.278 217 K C -0.939 175.740 176.600 0.133 0.000 1.009 217 K CA -0.184 56.156 56.287 0.089 0.000 0.995 217 K CB 0.511 33.055 32.500 0.072 0.000 0.917 217 K HN 0.279 nan 8.250 nan 0.000 0.481 218 V N 5.425 125.467 119.914 0.213 0.000 2.487 218 V HA 0.395 4.516 4.120 0.000 0.000 0.298 218 V C -0.740 175.488 176.094 0.223 0.000 1.028 218 V CA -0.557 61.881 62.300 0.230 0.000 0.860 218 V CB 1.253 33.272 31.823 0.326 0.000 0.991 218 V HN 1.009 nan 8.190 nan 0.000 0.427 219 E N 4.894 125.190 120.200 0.160 0.000 2.412 219 E HA 0.544 4.894 4.350 0.000 0.000 0.279 219 E C -3.156 173.502 176.600 0.097 0.000 0.984 219 E CA -2.200 54.282 56.400 0.138 0.000 0.788 219 E CB 2.030 31.802 29.700 0.120 0.000 1.277 219 E HN 0.387 nan 8.360 nan 0.000 0.455 220 P HA -0.003 nan 4.420 nan 0.000 0.261 220 P C -0.678 176.653 177.300 0.051 0.000 1.183 220 P CA 0.156 63.290 63.100 0.057 0.000 0.761 220 P CB 0.594 32.322 31.700 0.048 0.000 0.785 221 K N 2.023 122.450 120.400 0.044 0.000 2.219 221 K HA 0.058 4.379 4.320 0.000 0.000 0.258 221 K C 1.581 178.199 176.600 0.030 0.000 1.008 221 K CA 0.104 56.414 56.287 0.038 0.000 0.928 221 K CB 0.284 32.804 32.500 0.033 0.000 0.983 221 K HN 0.434 nan 8.250 nan 0.000 0.484 222 S N 1.615 117.331 115.700 0.026 0.000 2.636 222 S HA -0.391 4.079 4.470 0.000 0.000 0.344 222 S C 0.560 175.172 174.600 0.019 0.000 1.333 222 S CA 1.798 60.011 58.200 0.021 0.000 1.176 222 S CB -1.039 62.171 63.200 0.017 0.000 1.291 222 S HN 1.101 nan 8.310 nan 0.000 0.453 223 C N 0.000 119.310 119.300 0.017 0.000 2.653 223 C HA 0.000 4.460 4.460 0.000 0.000 0.325 223 C CA 0.000 59.027 59.018 0.016 0.000 1.963 223 C CB 0.000 27.750 27.740 0.017 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568