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 3dqs_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLVLP RXXXXXXXXX DATA SEQUENCE XXXAEQLLSQ ARDFINQYYS SIKRSGSQAH EERLQEVEAE VASTGTYHLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCSSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRAP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEAPELFVLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFSAAPFSGW YMSTEIGTRN DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINLAV LHSFQLAKVT DATA SEQUENCE IVDHHAATVS FMKHLDNEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YILSPAFRYQ PDPW 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 69 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.390 176.600 -0.351 0.000 0.988 69 K CA 0.000 56.108 56.287 -0.298 0.000 0.838 69 K CB 0.000 32.182 32.500 -0.530 0.000 1.064 70 F N 5.210 125.180 119.950 0.033 0.000 2.410 70 F HA 0.375 4.903 4.527 0.002 0.000 0.348 70 F C -1.887 173.991 175.800 0.130 0.000 1.106 70 F CA -2.115 55.923 58.000 0.062 0.000 1.163 70 F CB 0.266 39.311 39.000 0.075 0.000 1.129 70 F HN -0.050 nan 8.300 nan 0.000 0.516 71 P HA 0.084 nan 4.420 nan 0.000 0.271 71 P C -0.764 176.600 177.300 0.106 0.000 1.216 71 P CA -0.524 62.667 63.100 0.151 0.000 0.771 71 P CB 1.029 32.784 31.700 0.092 0.000 0.864 72 R N 2.370 122.867 120.500 -0.005 0.000 2.265 72 R HA 0.389 4.731 4.340 0.002 0.000 0.314 72 R C -1.031 175.147 176.300 -0.203 0.000 1.053 72 R CA -0.501 55.396 56.100 -0.339 0.000 0.931 72 R CB 0.462 30.620 30.300 -0.237 0.000 1.024 72 R HN 0.266 nan 8.270 nan 0.000 0.457 73 V N 5.451 125.210 119.914 -0.258 0.000 2.378 73 V HA 0.314 4.435 4.120 0.002 0.000 0.288 73 V C -0.252 175.770 176.094 -0.121 0.000 1.016 73 V CA -0.702 61.538 62.300 -0.100 0.000 0.840 73 V CB 1.275 33.077 31.823 -0.034 0.000 0.994 73 V HN 0.738 nan 8.190 nan 0.000 0.431 74 K N 4.029 124.387 120.400 -0.070 0.000 2.207 74 K HA 0.424 4.745 4.320 0.002 0.000 0.255 74 K C -0.463 176.089 176.600 -0.080 0.000 0.941 74 K CA -0.675 55.506 56.287 -0.177 0.000 0.825 74 K CB 1.345 33.604 32.500 -0.401 0.000 1.119 74 K HN 0.694 nan 8.250 nan 0.000 0.430 75 N N 4.147 122.779 118.700 -0.114 0.000 2.437 75 N HA 0.091 4.832 4.740 0.002 0.000 0.259 75 N C -0.291 175.193 175.510 -0.043 0.000 0.983 75 N CA -0.356 52.728 53.050 0.058 0.000 0.937 75 N CB 0.497 39.029 38.487 0.075 0.000 1.122 75 N HN 0.670 nan 8.380 nan 0.000 0.499 76 W N 2.144 123.525 121.300 0.135 0.000 2.800 76 W HA 0.104 4.765 4.660 0.002 0.000 0.249 76 W C 2.064 178.630 176.519 0.079 0.000 1.294 76 W CA -0.044 57.369 57.345 0.114 0.000 1.402 76 W CB 0.216 29.767 29.460 0.151 0.000 1.126 76 W HN 0.674 nan 8.180 nan 0.000 0.652 77 E N 0.440 120.778 120.200 0.231 0.000 2.086 77 E HA -0.108 4.243 4.350 0.002 0.000 0.190 77 E C 1.742 178.366 176.600 0.040 0.000 0.975 77 E CA 1.033 57.470 56.400 0.063 0.000 0.813 77 E CB -0.209 29.497 29.700 0.010 0.000 0.768 77 E HN 0.256 nan 8.360 nan 0.000 0.457 78 L N -1.065 120.182 121.223 0.039 0.000 2.463 78 L HA 0.324 4.666 4.340 0.002 0.000 0.219 78 L C 1.683 178.532 176.870 -0.035 0.000 1.088 78 L CA 0.490 55.333 54.840 0.006 0.000 0.849 78 L CB 0.413 42.481 42.059 0.015 0.000 1.012 78 L HN 0.453 nan 8.230 nan 0.000 0.468 79 G N 0.445 109.195 108.800 -0.084 0.000 2.176 79 G HA2 -0.297 3.664 3.960 0.002 0.000 0.253 79 G HA3 -0.297 3.664 3.960 0.002 0.000 0.253 79 G C 0.425 175.229 174.900 -0.160 0.000 0.979 79 G CA 0.357 45.363 45.100 -0.156 0.000 0.641 79 G HN 0.449 nan 8.290 nan 0.000 0.530 80 S N -0.267 115.365 115.700 -0.113 0.000 2.592 80 S HA 0.756 5.227 4.470 0.002 0.000 0.271 80 S C 0.122 174.642 174.600 -0.133 0.000 1.326 80 S CA -0.318 57.825 58.200 -0.095 0.000 1.024 80 S CB 2.055 65.224 63.200 -0.050 0.000 0.921 80 S HN 0.627 nan 8.310 nan 0.000 0.527 81 I N 1.439 121.937 120.570 -0.121 0.000 2.730 81 I HA 0.535 4.706 4.170 0.002 0.000 0.298 81 I C -0.132 175.896 176.117 -0.148 0.000 1.089 81 I CA -0.511 60.687 61.300 -0.170 0.000 1.041 81 I CB 2.720 40.600 38.000 -0.201 0.000 1.235 81 I HN 1.009 nan 8.210 nan 0.000 0.423 82 T N 0.619 115.041 114.554 -0.221 0.000 2.865 82 T HA 0.614 4.965 4.350 0.002 0.000 0.294 82 T C -1.356 173.137 174.700 -0.345 0.000 1.119 82 T CA -0.800 61.211 62.100 -0.148 0.000 1.007 82 T CB 1.679 70.514 68.868 -0.055 0.000 1.225 82 T HN 0.271 nan 8.240 nan 0.000 0.515 83 Y N 0.221 120.516 120.300 -0.007 0.000 2.350 83 Y HA 0.461 5.012 4.550 0.002 0.000 0.338 83 Y C -0.049 175.858 175.900 0.012 0.000 0.961 83 Y CA -0.942 57.165 58.100 0.010 0.000 1.100 83 Y CB 1.689 40.136 38.460 -0.022 0.000 1.179 83 Y HN 0.713 nan 8.280 nan 0.000 0.454 84 D N 2.117 122.614 120.400 0.162 0.000 2.339 84 D HA 0.087 4.728 4.640 0.002 0.000 0.241 84 D C 0.686 177.096 176.300 0.183 0.000 1.183 84 D CA 0.201 54.284 54.000 0.138 0.000 0.859 84 D CB 1.300 42.184 40.800 0.140 0.000 1.067 84 D HN 0.801 nan 8.370 nan 0.000 0.484 85 T N 1.073 115.685 114.554 0.096 0.000 2.990 85 T HA -0.045 4.306 4.350 0.002 0.000 0.250 85 T C 1.871 176.632 174.700 0.103 0.000 1.041 85 T CA -0.260 61.907 62.100 0.111 0.000 1.010 85 T CB 0.099 68.831 68.868 -0.226 0.000 1.003 85 T HN 0.247 nan 8.240 nan 0.000 0.499 86 L N 2.638 123.885 121.223 0.039 0.000 2.083 86 L HA -0.001 4.341 4.340 0.002 0.000 0.209 86 L C 2.685 179.472 176.870 -0.139 0.000 1.083 86 L CA 1.435 56.288 54.840 0.021 0.000 0.752 86 L CB -0.973 41.153 42.059 0.111 0.000 0.899 86 L HN 0.673 nan 8.230 nan 0.000 0.433 87 C N -1.454 117.571 119.300 -0.458 0.000 2.409 87 C HA -0.046 4.415 4.460 0.002 0.000 0.284 87 C C 2.787 177.548 174.990 -0.381 0.000 1.354 87 C CA 0.226 58.653 59.018 -0.985 0.000 1.787 87 C CB -2.302 24.803 27.740 -1.058 0.000 1.900 87 C HN 0.588 nan 8.230 nan 0.000 0.520 88 A N 0.196 122.933 122.820 -0.139 0.000 2.125 88 A HA -0.137 4.184 4.320 0.002 0.000 0.219 88 A C 2.230 179.795 177.584 -0.033 0.000 1.156 88 A CA 1.440 53.443 52.037 -0.056 0.000 0.671 88 A CB -0.635 18.418 19.000 0.088 0.000 0.794 88 A HN 0.826 nan 8.150 nan 0.000 0.459 89 Q N -0.301 119.483 119.800 -0.028 0.000 2.403 89 Q HA 0.094 4.435 4.340 0.002 0.000 0.203 89 Q C 0.477 176.496 176.000 0.031 0.000 0.932 89 Q CA -0.036 55.778 55.803 0.018 0.000 0.945 89 Q CB 0.138 28.903 28.738 0.045 0.000 1.045 89 Q HN 0.497 nan 8.270 nan 0.000 0.511 90 S N 0.403 116.106 115.700 0.006 0.000 2.531 90 S HA 0.039 4.510 4.470 0.002 0.000 0.279 90 S C 0.676 175.298 174.600 0.035 0.000 1.305 90 S CA -0.154 58.081 58.200 0.058 0.000 1.058 90 S CB 0.622 63.870 63.200 0.080 0.000 0.899 90 S HN 0.174 nan 8.310 nan 0.000 0.493 91 Q N 1.954 121.782 119.800 0.047 0.000 2.189 91 Q HA 0.245 4.586 4.340 0.002 0.000 0.223 91 Q C -0.326 175.693 176.000 0.031 0.000 0.828 91 Q CA 0.054 55.877 55.803 0.034 0.000 0.967 91 Q CB 0.731 29.492 28.738 0.038 0.000 1.139 91 Q HN 0.733 nan 8.270 nan 0.000 0.497 92 Q N 1.100 120.924 119.800 0.039 0.000 2.353 92 Q HA 0.284 4.625 4.340 0.002 0.000 0.268 92 Q C -1.403 174.619 176.000 0.037 0.000 1.045 92 Q CA -0.337 55.485 55.803 0.032 0.000 0.811 92 Q CB 1.329 30.083 28.738 0.028 0.000 1.305 92 Q HN -0.174 nan 8.270 nan 0.000 0.447 93 D N 2.149 122.565 120.400 0.027 0.000 2.302 93 D HA 0.433 5.074 4.640 0.002 0.000 0.248 93 D C 0.124 176.442 176.300 0.030 0.000 1.094 93 D CA 0.246 54.262 54.000 0.028 0.000 0.897 93 D CB 1.335 42.146 40.800 0.018 0.000 1.200 93 D HN 0.679 nan 8.370 nan 0.000 0.429 94 G N 1.107 109.930 108.800 0.037 0.000 2.531 94 G HA2 0.338 4.299 3.960 0.002 0.000 0.281 94 G HA3 0.338 4.299 3.960 0.002 0.000 0.281 94 G C -1.359 173.557 174.900 0.028 0.000 1.382 94 G CA -0.615 44.507 45.100 0.035 0.000 1.045 94 G HN 0.366 nan 8.290 nan 0.000 0.533 95 P HA 0.146 nan 4.420 nan 0.000 0.240 95 P C 0.342 177.655 177.300 0.022 0.000 1.190 95 P CA 0.019 63.133 63.100 0.024 0.000 0.781 95 P CB 0.148 31.864 31.700 0.026 0.000 0.931 96 C N 0.791 120.106 119.300 0.024 0.000 2.500 96 C HA 0.622 5.083 4.460 0.002 0.000 0.367 96 C C 1.029 176.028 174.990 0.015 0.000 1.283 96 C CA 0.102 59.132 59.018 0.020 0.000 2.456 96 C CB 0.869 28.624 27.740 0.025 0.000 2.457 96 C HN 0.403 nan 8.230 nan 0.000 0.632 97 T N -2.313 112.247 114.554 0.010 0.000 2.816 97 T HA 0.419 4.770 4.350 0.002 0.000 0.299 97 T C -2.575 172.127 174.700 0.003 0.000 1.230 97 T CA -0.975 61.128 62.100 0.006 0.000 1.007 97 T CB 1.184 70.055 68.868 0.004 0.000 1.289 97 T HN 0.271 nan 8.240 nan 0.000 0.508 98 P HA 0.064 nan 4.420 nan 0.000 0.222 98 P C 1.454 178.753 177.300 -0.001 0.000 1.147 98 P CA 0.560 63.659 63.100 -0.002 0.000 0.790 98 P CB 0.131 31.829 31.700 -0.004 0.000 0.780 99 R N 0.015 120.515 120.500 -0.001 0.000 2.075 99 R HA -0.016 4.325 4.340 0.002 0.000 0.226 99 R C 0.602 176.902 176.300 -0.001 0.000 1.114 99 R CA 0.840 56.939 56.100 -0.001 0.000 0.972 99 R CB 0.187 30.487 30.300 -0.000 0.000 0.869 99 R HN 0.038 nan 8.270 nan 0.000 0.437 100 R N 0.080 120.581 120.500 0.001 0.000 2.566 100 R HA 0.174 4.515 4.340 0.002 0.000 0.271 100 R C -1.799 174.504 176.300 0.005 0.000 1.071 100 R CA -0.731 55.370 56.100 0.002 0.000 0.915 100 R CB 0.193 30.494 30.300 0.003 0.000 1.228 100 R HN 0.117 nan 8.270 nan 0.000 0.449 101 C N 4.401 123.703 119.300 0.004 0.000 2.347 101 C HA 0.544 5.005 4.460 0.002 0.000 0.353 101 C C 0.721 175.720 174.990 0.015 0.000 1.273 101 C CA -0.624 58.400 59.018 0.009 0.000 1.861 101 C CB -0.866 26.876 27.740 0.003 0.000 2.420 101 C HN 0.794 nan 8.230 nan 0.000 0.542 102 L N 5.880 127.116 121.223 0.023 0.000 3.141 102 L HA 0.289 4.630 4.340 0.002 0.000 0.267 102 L C 1.978 178.874 176.870 0.043 0.000 1.281 102 L CA 0.172 55.030 54.840 0.030 0.000 1.037 102 L CB -0.040 42.035 42.059 0.026 0.000 1.407 102 L HN 1.033 nan 8.230 nan 0.000 0.566 103 G N 0.147 108.975 108.800 0.047 0.000 2.498 103 G HA2 -0.243 3.718 3.960 0.002 0.000 0.219 103 G HA3 -0.243 3.718 3.960 0.002 0.000 0.219 103 G C 1.580 176.542 174.900 0.102 0.000 1.119 103 G CA 1.100 46.239 45.100 0.066 0.000 0.766 103 G HN 0.513 nan 8.290 nan 0.000 0.552 104 S N -0.531 115.229 115.700 0.100 0.000 2.562 104 S HA 0.278 4.750 4.470 0.002 0.000 0.221 104 S C 0.732 175.418 174.600 0.145 0.000 0.975 104 S CA -0.411 57.872 58.200 0.138 0.000 0.918 104 S CB -0.056 63.205 63.200 0.102 0.000 0.772 104 S HN -0.016 nan 8.310 nan 0.000 0.531 105 L N 2.210 123.496 121.223 0.105 0.000 2.416 105 L HA 0.229 4.570 4.340 0.002 0.000 0.272 105 L C 1.431 178.373 176.870 0.119 0.000 1.161 105 L CA 0.201 55.096 54.840 0.092 0.000 0.845 105 L CB 0.711 42.802 42.059 0.053 0.000 1.119 105 L HN -0.008 nan 8.230 nan 0.000 0.464 106 V N 3.547 123.538 119.914 0.129 0.000 2.323 106 V HA -0.079 4.042 4.120 0.002 0.000 0.244 106 V C 0.798 176.900 176.094 0.013 0.000 1.041 106 V CA 1.217 63.608 62.300 0.152 0.000 1.025 106 V CB -0.301 31.619 31.823 0.161 0.000 0.656 106 V HN 0.487 nan 8.190 nan 0.000 0.451 107 L N 0.478 121.681 121.223 -0.033 0.000 2.319 107 L HA 0.498 4.839 4.340 0.002 0.000 0.267 107 L C -2.358 174.516 176.870 0.006 0.000 1.011 107 L CA -1.823 52.977 54.840 -0.066 0.000 0.818 107 L CB 1.569 43.533 42.059 -0.158 0.000 1.316 107 L HN 0.074 nan 8.230 nan 0.000 0.432 108 P HA 0.235 nan 4.420 nan 0.000 0.278 108 P C -0.632 176.676 177.300 0.013 0.000 1.238 108 P CA -0.661 62.459 63.100 0.034 0.000 0.794 108 P CB 1.146 32.877 31.700 0.051 0.000 0.955 123 E N 0.315 120.520 120.200 0.008 0.000 2.107 123 E HA -0.193 4.159 4.350 0.002 0.000 0.191 123 E C 1.987 178.592 176.600 0.009 0.000 0.982 123 E CA 1.292 57.695 56.400 0.005 0.000 0.809 123 E CB -0.012 29.690 29.700 0.004 0.000 0.756 123 E HN 0.741 nan 8.360 nan 0.000 0.459 124 Q N 0.788 120.596 119.800 0.013 0.000 2.049 124 Q HA -0.157 4.184 4.340 0.002 0.000 0.198 124 Q C 2.366 178.383 176.000 0.028 0.000 0.971 124 Q CA 0.724 56.538 55.803 0.018 0.000 0.833 124 Q CB -0.002 28.745 28.738 0.016 0.000 0.896 124 Q HN 0.183 nan 8.270 nan 0.000 0.434 125 L N 0.892 122.134 121.223 0.032 0.000 1.990 125 L HA -0.211 4.130 4.340 0.002 0.000 0.213 125 L C 2.174 179.072 176.870 0.047 0.000 1.072 125 L CA 1.699 56.573 54.840 0.056 0.000 0.755 125 L CB -0.951 41.149 42.059 0.068 0.000 0.889 125 L HN 0.387 nan 8.230 nan 0.000 0.432 126 L N -0.470 120.760 121.223 0.011 0.000 2.079 126 L HA -0.194 4.147 4.340 0.002 0.000 0.210 126 L C 2.756 179.619 176.870 -0.013 0.000 1.081 126 L CA 2.116 56.937 54.840 -0.031 0.000 0.752 126 L CB -0.830 41.210 42.059 -0.032 0.000 0.896 126 L HN 0.676 nan 8.230 nan 0.000 0.433 127 S N -1.951 113.757 115.700 0.013 0.000 2.387 127 S HA -0.199 4.272 4.470 0.002 0.000 0.226 127 S C 1.883 176.517 174.600 0.056 0.000 1.026 127 S CA 0.918 59.134 58.200 0.026 0.000 0.972 127 S CB -0.507 62.708 63.200 0.025 0.000 0.814 127 S HN 0.631 nan 8.310 nan 0.000 0.477 128 Q N 1.048 120.889 119.800 0.069 0.000 2.119 128 Q HA 0.098 4.439 4.340 0.002 0.000 0.201 128 Q C 2.605 178.706 176.000 0.169 0.000 0.972 128 Q CA 1.350 57.218 55.803 0.109 0.000 0.847 128 Q CB -0.505 28.290 28.738 0.095 0.000 0.903 128 Q HN 0.774 nan 8.270 nan 0.000 0.433 129 A N 1.202 124.099 122.820 0.129 0.000 1.873 129 A HA -0.197 4.124 4.320 0.002 0.000 0.215 129 A C 1.995 179.660 177.584 0.135 0.000 1.186 129 A CA 1.297 53.409 52.037 0.126 0.000 0.616 129 A CB -0.390 18.442 19.000 -0.280 0.000 0.823 129 A HN 0.189 nan 8.150 nan 0.000 0.442 130 R N -0.569 119.965 120.500 0.057 0.000 2.083 130 R HA -0.190 4.151 4.340 0.002 0.000 0.237 130 R C 2.096 178.471 176.300 0.125 0.000 1.137 130 R CA 1.820 57.961 56.100 0.068 0.000 0.951 130 R CB -0.510 29.807 30.300 0.027 0.000 0.851 130 R HN 0.729 nan 8.270 nan 0.000 0.434 131 D N -0.116 120.363 120.400 0.133 0.000 2.123 131 D HA -0.226 4.415 4.640 0.002 0.000 0.196 131 D C 1.669 178.083 176.300 0.191 0.000 0.992 131 D CA 1.175 55.261 54.000 0.145 0.000 0.833 131 D CB -0.094 40.789 40.800 0.139 0.000 0.954 131 D HN 0.163 nan 8.370 nan 0.000 0.455 132 F N 0.793 120.831 119.950 0.148 0.000 2.102 132 F HA -0.080 4.449 4.527 0.002 0.000 0.298 132 F C 1.971 177.916 175.800 0.243 0.000 1.105 132 F CA 1.074 59.197 58.000 0.205 0.000 1.239 132 F CB -0.254 38.871 39.000 0.210 0.000 0.991 132 F HN -0.005 nan 8.300 nan 0.000 0.474 133 I N 0.905 121.489 120.570 0.023 0.000 2.286 133 I HA -0.300 3.871 4.170 0.002 0.000 0.248 133 I C 2.003 178.152 176.117 0.052 0.000 1.115 133 I CA 1.160 62.479 61.300 0.031 0.000 1.392 133 I CB -1.613 36.523 38.000 0.227 0.000 1.065 133 I HN 0.246 nan 8.210 nan 0.000 0.418 134 N N 0.956 119.711 118.700 0.092 0.000 2.084 134 N HA -0.193 4.548 4.740 0.002 0.000 0.190 134 N C 1.851 177.303 175.510 -0.096 0.000 1.030 134 N CA 1.162 54.252 53.050 0.067 0.000 0.849 134 N CB -0.350 38.212 38.487 0.125 0.000 1.012 134 N HN 0.483 nan 8.380 nan 0.000 0.423 135 Q N -0.515 119.234 119.800 -0.084 0.000 2.061 135 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 135 Q C 1.858 177.623 176.000 -0.392 0.000 0.984 135 Q CA 1.467 57.220 55.803 -0.084 0.000 0.846 135 Q CB -0.296 28.519 28.738 0.129 0.000 0.902 135 Q HN 0.455 nan 8.270 nan 0.000 0.421 136 Y N 0.016 119.845 120.300 -0.785 0.000 2.097 136 Y HA -0.310 4.241 4.550 0.002 0.000 0.282 136 Y C 1.788 177.140 175.900 -0.914 0.000 1.152 136 Y CA 1.726 59.090 58.100 -1.226 0.000 1.136 136 Y CB -0.538 37.314 38.460 -1.014 0.000 0.975 136 Y HN 0.106 nan 8.280 nan 0.000 0.498 137 Y N -0.290 119.578 120.300 -0.719 0.000 2.293 137 Y HA -0.200 4.351 4.550 0.002 0.000 0.291 137 Y C 2.744 178.297 175.900 -0.578 0.000 1.137 137 Y CA 1.691 59.356 58.100 -0.726 0.000 1.202 137 Y CB -0.490 37.446 38.460 -0.874 0.000 0.990 137 Y HN 0.098 nan 8.280 nan 0.000 0.537 138 S N -0.792 114.685 115.700 -0.371 0.000 2.383 138 S HA -0.209 4.262 4.470 0.002 0.000 0.227 138 S C 2.270 176.700 174.600 -0.284 0.000 1.026 138 S CA 1.224 59.280 58.200 -0.240 0.000 0.981 138 S CB -0.584 62.528 63.200 -0.146 0.000 0.818 138 S HN 0.623 nan 8.310 nan 0.000 0.472 139 S N 2.591 118.019 115.700 -0.453 0.000 2.399 139 S HA -0.081 4.391 4.470 0.002 0.000 0.231 139 S C 1.581 175.943 174.600 -0.397 0.000 1.022 139 S CA 1.176 59.130 58.200 -0.410 0.000 0.983 139 S CB -0.740 62.027 63.200 -0.721 0.000 0.803 139 S HN 0.712 nan 8.310 nan 0.000 0.480 140 I N -2.537 117.698 120.570 -0.558 0.000 3.891 140 I HA 0.443 4.614 4.170 0.002 0.000 0.331 140 I C 0.056 176.017 176.117 -0.260 0.000 1.406 140 I CA -0.621 60.427 61.300 -0.421 0.000 1.139 140 I CB -0.556 37.100 38.000 -0.575 0.000 1.056 140 I HN 0.018 nan 8.210 nan 0.000 0.399 141 K N 1.727 121.996 120.400 -0.218 0.000 3.035 141 K HA -0.187 4.134 4.320 0.002 0.000 0.262 141 K C 0.278 176.825 176.600 -0.089 0.000 1.024 141 K CA 0.722 56.933 56.287 -0.127 0.000 0.748 141 K CB -1.385 31.060 32.500 -0.091 0.000 1.247 141 K HN 0.592 nan 8.250 nan 0.000 0.482 142 R N 0.032 120.481 120.500 -0.086 0.000 2.629 142 R HA 0.096 4.437 4.340 0.002 0.000 0.408 142 R C -0.053 176.290 176.300 0.071 0.000 1.057 142 R CA -0.201 55.911 56.100 0.020 0.000 1.119 142 R CB 1.209 31.559 30.300 0.084 0.000 1.403 142 R HN 0.126 nan 8.270 nan 0.000 0.576 143 S N -0.200 115.500 115.700 -0.000 0.000 2.552 143 S HA 0.219 4.690 4.470 0.002 0.000 0.289 143 S C 1.449 176.142 174.600 0.156 0.000 1.304 143 S CA 1.455 59.678 58.200 0.038 0.000 1.063 143 S CB 0.622 63.820 63.200 -0.004 0.000 0.848 143 S HN 0.690 nan 8.310 nan 0.000 0.499 144 G N 3.087 112.107 108.800 0.366 0.000 2.267 144 G HA2 -0.329 3.632 3.960 0.002 0.000 0.257 144 G HA3 -0.329 3.632 3.960 0.002 0.000 0.257 144 G C 0.477 175.393 174.900 0.025 0.000 0.998 144 G CA 0.753 45.914 45.100 0.102 0.000 0.620 144 G HN 1.713 nan 8.290 nan 0.000 0.529 145 S N -0.312 115.419 115.700 0.052 0.000 2.658 145 S HA 0.260 4.731 4.470 0.002 0.000 0.249 145 S C 1.409 175.991 174.600 -0.029 0.000 1.363 145 S CA 1.037 59.247 58.200 0.016 0.000 0.964 145 S CB 0.776 64.006 63.200 0.049 0.000 0.973 145 S HN 0.695 nan 8.310 nan 0.000 0.588 146 Q N 0.192 119.980 119.800 -0.021 0.000 2.083 146 Q HA -0.048 4.294 4.340 0.002 0.000 0.198 146 Q C 2.303 178.271 176.000 -0.053 0.000 0.969 146 Q CA 1.239 57.019 55.803 -0.038 0.000 0.838 146 Q CB -0.760 27.970 28.738 -0.014 0.000 0.900 146 Q HN 0.903 nan 8.270 nan 0.000 0.436 147 A N 0.249 123.060 122.820 -0.015 0.000 1.933 147 A HA -0.252 4.069 4.320 0.002 0.000 0.218 147 A C 1.880 179.310 177.584 -0.256 0.000 1.175 147 A CA 1.725 53.768 52.037 0.010 0.000 0.628 147 A CB -1.054 18.070 19.000 0.208 0.000 0.814 147 A HN 0.705 nan 8.150 nan 0.000 0.444 148 H N -0.687 117.955 119.070 -0.714 0.000 2.353 148 H HA -0.112 4.445 4.556 0.002 0.000 0.300 148 H C 2.067 177.057 175.328 -0.562 0.000 1.090 148 H CA 1.491 56.788 56.048 -1.253 0.000 1.327 148 H CB 0.097 29.355 29.762 -0.840 0.000 1.383 148 H HN 0.626 nan 8.280 nan 0.000 0.508 149 E N 0.255 120.254 120.200 -0.336 0.000 2.072 149 E HA -0.151 4.200 4.350 0.002 0.000 0.191 149 E C 2.198 178.695 176.600 -0.171 0.000 0.985 149 E CA 1.095 57.324 56.400 -0.286 0.000 0.801 149 E CB 0.087 29.666 29.700 -0.203 0.000 0.750 149 E HN 0.648 nan 8.360 nan 0.000 0.452 150 E N 0.538 120.669 120.200 -0.116 0.000 2.077 150 E HA -0.203 4.148 4.350 0.002 0.000 0.193 150 E C 2.139 178.723 176.600 -0.028 0.000 0.989 150 E CA 0.733 57.102 56.400 -0.053 0.000 0.800 150 E CB -0.037 29.653 29.700 -0.017 0.000 0.746 150 E HN -0.053 nan 8.360 nan 0.000 0.452 151 R N 1.387 121.873 120.500 -0.024 0.000 2.081 151 R HA -0.101 4.240 4.340 0.002 0.000 0.235 151 R C 2.094 178.409 176.300 0.024 0.000 1.131 151 R CA 1.228 57.362 56.100 0.057 0.000 0.960 151 R CB -0.649 29.753 30.300 0.170 0.000 0.856 151 R HN 0.168 nan 8.270 nan 0.000 0.436 152 L N 0.284 121.484 121.223 -0.040 0.000 2.083 152 L HA -0.225 4.116 4.340 0.002 0.000 0.209 152 L C 2.527 179.361 176.870 -0.061 0.000 1.083 152 L CA 1.679 56.483 54.840 -0.060 0.000 0.752 152 L CB -0.436 41.541 42.059 -0.136 0.000 0.899 152 L HN 0.357 nan 8.230 nan 0.000 0.433 153 Q N -0.342 119.424 119.800 -0.057 0.000 2.046 153 Q HA -0.218 4.123 4.340 0.002 0.000 0.200 153 Q C 2.069 178.059 176.000 -0.017 0.000 0.975 153 Q CA 1.391 57.169 55.803 -0.040 0.000 0.836 153 Q CB -0.159 28.559 28.738 -0.035 0.000 0.896 153 Q HN 0.547 nan 8.270 nan 0.000 0.428 154 E N 0.314 120.516 120.200 0.004 0.000 2.049 154 E HA -0.197 4.154 4.350 0.002 0.000 0.198 154 E C 2.171 178.788 176.600 0.027 0.000 1.007 154 E CA 1.601 58.021 56.400 0.034 0.000 0.809 154 E CB -0.101 29.639 29.700 0.066 0.000 0.749 154 E HN 0.124 nan 8.360 nan 0.000 0.450 155 V N 1.182 121.088 119.914 -0.014 0.000 2.287 155 V HA -0.286 3.835 4.120 0.002 0.000 0.248 155 V C 2.349 178.371 176.094 -0.120 0.000 1.053 155 V CA 2.208 64.432 62.300 -0.127 0.000 1.027 155 V CB -0.497 31.147 31.823 -0.298 0.000 0.646 155 V HN 0.292 nan 8.190 nan 0.000 0.447 156 E N 0.033 120.181 120.200 -0.087 0.000 2.077 156 E HA -0.204 4.147 4.350 0.002 0.000 0.193 156 E C 2.223 178.810 176.600 -0.022 0.000 0.989 156 E CA 1.314 57.678 56.400 -0.061 0.000 0.800 156 E CB -0.287 29.382 29.700 -0.052 0.000 0.746 156 E HN 0.569 nan 8.360 nan 0.000 0.452 157 A N 0.791 123.608 122.820 -0.005 0.000 1.902 157 A HA -0.245 4.077 4.320 0.002 0.000 0.217 157 A C 2.071 179.677 177.584 0.036 0.000 1.181 157 A CA 1.744 53.790 52.037 0.015 0.000 0.623 157 A CB -0.546 18.466 19.000 0.020 0.000 0.818 157 A HN 0.385 nan 8.150 nan 0.000 0.443 158 E N -0.480 119.754 120.200 0.058 0.000 2.072 158 E HA -0.100 4.251 4.350 0.002 0.000 0.191 158 E C 1.917 178.575 176.600 0.096 0.000 0.985 158 E CA 1.182 57.644 56.400 0.103 0.000 0.801 158 E CB -0.060 29.748 29.700 0.179 0.000 0.750 158 E HN 0.331 nan 8.360 nan 0.000 0.452 159 V N 1.071 121.025 119.914 0.067 0.000 2.358 159 V HA -0.254 3.867 4.120 0.002 0.000 0.246 159 V C 2.377 178.495 176.094 0.040 0.000 1.047 159 V CA 1.765 64.100 62.300 0.059 0.000 1.035 159 V CB -0.675 31.157 31.823 0.015 0.000 0.658 159 V HN 0.401 nan 8.190 nan 0.000 0.452 160 A N -0.508 122.327 122.820 0.024 0.000 1.940 160 A HA -0.207 4.114 4.320 0.002 0.000 0.219 160 A C 2.449 180.049 177.584 0.026 0.000 1.176 160 A CA 2.450 54.498 52.037 0.019 0.000 0.631 160 A CB -0.510 18.496 19.000 0.010 0.000 0.814 160 A HN 0.532 nan 8.150 nan 0.000 0.446 161 S N -1.335 114.386 115.700 0.036 0.000 2.421 161 S HA -0.044 4.427 4.470 0.002 0.000 0.224 161 S C 2.000 176.627 174.600 0.045 0.000 1.035 161 S CA 1.527 59.749 58.200 0.038 0.000 0.953 161 S CB -0.117 63.108 63.200 0.041 0.000 0.810 161 S HN 0.883 nan 8.310 nan 0.000 0.497 162 T N -2.432 112.157 114.554 0.059 0.000 2.985 162 T HA 0.449 4.800 4.350 0.002 0.000 0.254 162 T C 1.430 176.163 174.700 0.056 0.000 1.021 162 T CA 0.852 62.992 62.100 0.065 0.000 0.957 162 T CB 0.463 69.389 68.868 0.096 0.000 1.047 162 T HN 0.535 nan 8.240 nan 0.000 0.511 163 G N 0.222 109.054 108.800 0.053 0.000 2.159 163 G HA2 -0.157 3.805 3.960 0.002 0.000 0.256 163 G HA3 -0.157 3.805 3.960 0.002 0.000 0.256 163 G C 0.164 175.094 174.900 0.051 0.000 0.977 163 G CA 0.534 45.660 45.100 0.043 0.000 0.652 163 G HN 1.043 nan 8.290 nan 0.000 0.531 164 T N -1.628 112.972 114.554 0.076 0.000 2.661 164 T HA 0.687 5.038 4.350 0.002 0.000 0.305 164 T C -1.195 173.604 174.700 0.166 0.000 1.441 164 T CA 0.443 62.588 62.100 0.075 0.000 0.999 164 T CB 1.233 70.060 68.868 -0.068 0.000 1.650 164 T HN 1.595 nan 8.240 nan 0.000 0.489 165 Y N -0.896 119.293 120.300 -0.184 0.000 2.853 165 Y HA 0.837 5.389 4.550 0.002 0.000 0.326 165 Y C -1.627 174.013 175.900 -0.433 0.000 1.384 165 Y CA -1.225 56.802 58.100 -0.122 0.000 1.077 165 Y CB 0.849 39.310 38.460 0.001 0.000 1.395 165 Y HN 0.779 nan 8.280 nan 0.000 0.451 166 H N 0.443 119.503 119.070 -0.016 0.000 2.768 166 H HA 0.647 5.204 4.556 0.002 0.000 0.371 166 H C -1.141 174.196 175.328 0.016 0.000 1.151 166 H CA -0.843 55.140 56.048 -0.108 0.000 1.165 166 H CB 2.044 31.804 29.762 -0.003 0.000 1.722 166 H HN 0.691 nan 8.280 nan 0.000 0.543 167 L N 2.208 123.473 121.223 0.070 0.000 2.357 167 L HA 0.472 4.813 4.340 0.002 0.000 0.273 167 L C 0.291 177.225 176.870 0.107 0.000 1.080 167 L CA -1.079 53.837 54.840 0.125 0.000 0.803 167 L CB 0.542 42.642 42.059 0.068 0.000 1.174 167 L HN 0.375 nan 8.230 nan 0.000 0.443 168 R N 1.033 121.581 120.500 0.079 0.000 2.560 168 R HA 0.072 4.414 4.340 0.002 0.000 0.270 168 R C 0.893 177.187 176.300 -0.009 0.000 1.074 168 R CA -0.388 55.732 56.100 0.033 0.000 1.140 168 R CB 0.318 30.624 30.300 0.011 0.000 1.073 168 R HN 0.649 nan 8.270 nan 0.000 0.527 169 E N 0.992 121.185 120.200 -0.011 0.000 2.085 169 E HA -0.233 4.118 4.350 0.002 0.000 0.194 169 E C 1.273 177.856 176.600 -0.029 0.000 0.994 169 E CA 2.064 58.447 56.400 -0.029 0.000 0.801 169 E CB 0.181 29.869 29.700 -0.021 0.000 0.743 169 E HN 0.664 nan 8.360 nan 0.000 0.453 170 S N 0.363 116.048 115.700 -0.025 0.000 2.370 170 S HA -0.238 4.233 4.470 0.002 0.000 0.226 170 S C 1.811 176.396 174.600 -0.026 0.000 1.033 170 S CA 1.490 59.695 58.200 0.008 0.000 1.011 170 S CB -0.460 62.768 63.200 0.046 0.000 0.852 170 S HN 0.366 nan 8.310 nan 0.000 0.457 171 E N 1.031 121.080 120.200 -0.252 0.000 2.106 171 E HA -0.042 4.309 4.350 0.002 0.000 0.192 171 E C 2.066 178.777 176.600 0.185 0.000 0.984 171 E CA 1.053 57.309 56.400 -0.241 0.000 0.806 171 E CB -0.350 29.219 29.700 -0.219 0.000 0.750 171 E HN 0.455 nan 8.360 nan 0.000 0.458 172 L N 0.714 121.956 121.223 0.031 0.000 2.046 172 L HA -0.155 4.186 4.340 0.002 0.000 0.208 172 L C 2.179 179.026 176.870 -0.038 0.000 1.077 172 L CA 1.325 56.123 54.840 -0.069 0.000 0.747 172 L CB -0.190 41.767 42.059 -0.169 0.000 0.896 172 L HN -0.053 nan 8.230 nan 0.000 0.432 173 V N -0.524 119.401 119.914 0.019 0.000 2.343 173 V HA -0.293 3.828 4.120 0.002 0.000 0.247 173 V C 2.312 178.488 176.094 0.137 0.000 1.051 173 V CA 2.055 64.377 62.300 0.037 0.000 1.036 173 V CB -0.888 30.958 31.823 0.039 0.000 0.654 173 V HN 0.586 nan 8.190 nan 0.000 0.451 174 F N 2.078 122.111 119.950 0.139 0.000 2.171 174 F HA -0.016 4.512 4.527 0.002 0.000 0.300 174 F C 2.118 178.068 175.800 0.249 0.000 1.090 174 F CA 1.616 59.757 58.000 0.234 0.000 1.293 174 F CB -0.832 38.390 39.000 0.370 0.000 1.013 174 F HN 0.119 nan 8.300 nan 0.000 0.486 175 G N -0.106 108.775 108.800 0.135 0.000 2.418 175 G HA2 -0.201 3.760 3.960 0.002 0.000 0.217 175 G HA3 -0.201 3.760 3.960 0.002 0.000 0.217 175 G C 1.834 176.600 174.900 -0.223 0.000 1.158 175 G CA 0.817 45.889 45.100 -0.046 0.000 0.771 175 G HN 0.618 nan 8.290 nan 0.000 0.545 176 A N 0.850 123.564 122.820 -0.177 0.000 1.902 176 A HA 0.005 4.326 4.320 0.002 0.000 0.217 176 A C 2.302 179.866 177.584 -0.034 0.000 1.181 176 A CA 1.976 53.912 52.037 -0.170 0.000 0.623 176 A CB -0.362 18.576 19.000 -0.105 0.000 0.818 176 A HN 0.374 nan 8.150 nan 0.000 0.443 177 K N -0.698 119.724 120.400 0.038 0.000 2.057 177 K HA -0.145 4.176 4.320 0.002 0.000 0.207 177 K C 2.265 178.930 176.600 0.107 0.000 1.049 177 K CA 1.395 57.814 56.287 0.221 0.000 0.931 177 K CB -0.125 32.543 32.500 0.279 0.000 0.714 177 K HN 0.391 nan 8.250 nan 0.000 0.440 178 Q N 0.006 119.683 119.800 -0.205 0.000 2.167 178 Q HA -0.057 4.284 4.340 0.002 0.000 0.202 178 Q C 2.142 177.996 176.000 -0.242 0.000 0.970 178 Q CA 1.375 56.971 55.803 -0.346 0.000 0.855 178 Q CB -0.206 28.235 28.738 -0.494 0.000 0.911 178 Q HN 0.326 nan 8.270 nan 0.000 0.438 179 A N 0.098 122.771 122.820 -0.245 0.000 1.933 179 A HA -0.170 4.151 4.320 0.002 0.000 0.218 179 A C 1.807 179.392 177.584 0.002 0.000 1.175 179 A CA 1.256 53.094 52.037 -0.333 0.000 0.628 179 A CB -0.835 17.625 19.000 -0.899 0.000 0.814 179 A HN 0.515 nan 8.150 nan 0.000 0.444 180 W N 0.975 122.261 121.300 -0.024 0.000 2.379 180 W HA -0.099 4.562 4.660 0.002 0.000 0.307 180 W C 2.316 178.801 176.519 -0.057 0.000 1.200 180 W CA 1.453 58.843 57.345 0.074 0.000 1.297 180 W CB -0.733 28.774 29.460 0.078 0.000 1.140 180 W HN 0.355 nan 8.180 nan 0.000 0.507 181 R N 0.396 120.824 120.500 -0.118 0.000 2.117 181 R HA -0.196 4.145 4.340 0.002 0.000 0.243 181 R C 1.519 177.654 176.300 -0.275 0.000 1.143 181 R CA 1.900 57.703 56.100 -0.496 0.000 0.968 181 R CB -0.577 29.096 30.300 -1.045 0.000 0.863 181 R HN 0.128 nan 8.270 nan 0.000 0.444 182 N N 0.281 118.876 118.700 -0.176 0.000 2.412 182 N HA 0.017 4.758 4.740 0.002 0.000 0.184 182 N C -0.309 175.158 175.510 -0.071 0.000 1.101 182 N CA 0.623 53.596 53.050 -0.129 0.000 0.881 182 N CB 0.430 38.843 38.487 -0.123 0.000 0.969 182 N HN 0.164 nan 8.380 nan 0.000 0.459 183 A N 2.272 125.099 122.820 0.012 0.000 2.489 183 A HA 0.218 4.539 4.320 0.002 0.000 0.289 183 A C -1.222 176.352 177.584 -0.017 0.000 1.216 183 A CA -0.912 51.138 52.037 0.021 0.000 0.883 183 A CB 0.274 19.339 19.000 0.108 0.000 1.110 183 A HN 0.008 nan 8.150 nan 0.000 0.523 184 P HA -0.120 nan 4.420 nan 0.000 0.220 184 P C 1.109 178.367 177.300 -0.071 0.000 1.148 184 P CA 1.127 64.175 63.100 -0.086 0.000 0.803 184 P CB 0.158 31.768 31.700 -0.149 0.000 0.782 185 R N -2.087 118.345 120.500 -0.112 0.000 2.310 185 R HA 0.127 4.468 4.340 0.002 0.000 0.202 185 R C 0.333 176.649 176.300 0.026 0.000 0.933 185 R CA -0.107 55.952 56.100 -0.068 0.000 1.054 185 R CB -0.450 29.670 30.300 -0.299 0.000 0.985 185 R HN 0.175 nan 8.270 nan 0.000 0.489 186 C N 0.613 119.918 119.300 0.009 0.000 2.303 186 C HA 0.195 4.656 4.460 0.002 0.000 0.341 186 C C 1.893 176.848 174.990 -0.059 0.000 1.244 186 C CA -0.640 58.404 59.018 0.043 0.000 1.765 186 C CB 0.369 28.210 27.740 0.168 0.000 2.379 186 C HN 0.278 nan 8.230 nan 0.000 0.530 187 V N 6.076 125.906 119.914 -0.141 0.000 3.461 187 V HA 0.196 4.317 4.120 0.002 0.000 0.267 187 V C 1.792 177.909 176.094 0.038 0.000 1.186 187 V CA 2.041 64.159 62.300 -0.303 0.000 1.154 187 V CB -0.132 31.531 31.823 -0.268 0.000 0.802 187 V HN 1.071 nan 8.190 nan 0.000 0.474 188 G N -0.717 108.139 108.800 0.093 0.000 3.371 188 G HA2 0.051 4.012 3.960 0.002 0.000 0.248 188 G HA3 0.051 4.012 3.960 0.002 0.000 0.248 188 G C 1.230 176.182 174.900 0.088 0.000 1.161 188 G CA -0.339 44.835 45.100 0.124 0.000 0.796 188 G HN 0.421 nan 8.290 nan 0.000 0.539 189 R N -0.279 120.194 120.500 -0.044 0.000 2.293 189 R HA 0.083 4.424 4.340 0.002 0.000 0.219 189 R C 2.023 177.916 176.300 -0.678 0.000 1.091 189 R CA 0.240 56.024 56.100 -0.527 0.000 1.004 189 R CB -0.161 29.783 30.300 -0.593 0.000 0.865 189 R HN 0.459 nan 8.270 nan 0.000 0.469 190 I N 0.884 121.236 120.570 -0.362 0.000 2.700 190 I HA -0.248 3.924 4.170 0.002 0.000 0.261 190 I C 1.434 177.474 176.117 -0.129 0.000 1.219 190 I CA 1.259 62.495 61.300 -0.107 0.000 1.463 190 I CB 0.169 38.206 38.000 0.062 0.000 1.092 190 I HN 0.159 nan 8.210 nan 0.000 0.452 191 Q N 0.382 120.043 119.800 -0.231 0.000 2.403 191 Q HA -0.106 4.235 4.340 0.002 0.000 0.203 191 Q C 1.629 177.213 176.000 -0.693 0.000 0.932 191 Q CA 0.464 56.124 55.803 -0.239 0.000 0.945 191 Q CB -0.259 28.513 28.738 0.056 0.000 1.045 191 Q HN 0.802 nan 8.270 nan 0.000 0.511 192 W N 0.231 120.791 121.300 -1.233 0.000 2.313 192 W HA -0.167 4.495 4.660 0.002 0.000 0.293 192 W C 1.117 177.330 176.519 -0.509 0.000 1.216 192 W CA 1.286 57.781 57.345 -1.416 0.000 1.223 192 W CB -1.221 27.636 29.460 -1.004 0.000 1.138 192 W HN 0.091 nan 8.180 nan 0.000 0.535 193 G N 1.043 109.187 108.800 -1.093 0.000 2.813 193 G HA2 -0.132 3.829 3.960 0.002 0.000 0.209 193 G HA3 -0.132 3.829 3.960 0.002 0.000 0.209 193 G C 0.692 175.388 174.900 -0.341 0.000 1.150 193 G CA -0.107 44.429 45.100 -0.941 0.000 0.785 193 G HN 0.241 nan 8.290 nan 0.000 0.535 194 K N 0.291 120.593 120.400 -0.163 0.000 2.419 194 K HA 0.543 4.864 4.320 0.002 0.000 0.244 194 K C -1.697 175.031 176.600 0.214 0.000 1.045 194 K CA -0.683 55.621 56.287 0.028 0.000 1.004 194 K CB 0.444 32.982 32.500 0.063 0.000 1.376 194 K HN 0.064 nan 8.250 nan 0.000 0.460 195 L N 3.225 124.544 121.223 0.160 0.000 2.516 195 L HA 0.296 4.637 4.340 0.002 0.000 0.267 195 L C -1.374 175.494 176.870 -0.003 0.000 0.957 195 L CA -0.394 54.547 54.840 0.168 0.000 0.860 195 L CB 1.951 44.183 42.059 0.288 0.000 1.265 195 L HN 0.482 nan 8.230 nan 0.000 0.403 196 Q N 3.252 122.998 119.800 -0.089 0.000 2.296 196 Q HA 0.492 4.833 4.340 0.002 0.000 0.263 196 Q C -1.517 174.153 176.000 -0.550 0.000 1.026 196 Q CA 0.040 55.617 55.803 -0.377 0.000 0.912 196 Q CB 1.088 29.492 28.738 -0.556 0.000 1.198 196 Q HN 0.525 nan 8.270 nan 0.000 0.407 197 V N 6.404 126.005 119.914 -0.521 0.000 2.350 197 V HA 0.390 4.511 4.120 0.002 0.000 0.276 197 V C -0.692 175.073 176.094 -0.548 0.000 1.028 197 V CA -0.533 61.513 62.300 -0.424 0.000 0.860 197 V CB 0.354 32.047 31.823 -0.218 0.000 0.990 197 V HN 0.634 nan 8.190 nan 0.000 0.453 198 F N 2.727 122.555 119.950 -0.202 0.000 2.385 198 F HA 0.375 4.903 4.527 0.002 0.000 0.360 198 F C 0.496 176.141 175.800 -0.260 0.000 1.122 198 F CA -1.040 56.837 58.000 -0.205 0.000 1.090 198 F CB 1.050 39.938 39.000 -0.186 0.000 1.150 198 F HN 0.418 nan 8.300 nan 0.000 0.472 199 D N 3.128 123.503 120.400 -0.042 0.000 2.365 199 D HA 0.376 5.017 4.640 0.002 0.000 0.237 199 D C 0.192 176.342 176.300 -0.250 0.000 1.190 199 D CA 0.100 54.006 54.000 -0.157 0.000 0.867 199 D CB 1.176 41.922 40.800 -0.090 0.000 1.050 199 D HN 0.618 nan 8.370 nan 0.000 0.491 200 A N 4.548 127.041 122.820 -0.545 0.000 2.574 200 A HA 0.145 4.466 4.320 0.002 0.000 0.283 200 A C 1.617 178.876 177.584 -0.543 0.000 1.270 200 A CA -0.365 51.074 52.037 -0.996 0.000 0.945 200 A CB 0.039 17.926 19.000 -1.855 0.000 1.127 200 A HN 0.550 nan 8.150 nan 0.000 0.522 201 R N 1.091 121.420 120.500 -0.285 0.000 2.328 201 R HA -0.069 4.272 4.340 0.002 0.000 0.207 201 R C -0.158 176.094 176.300 -0.080 0.000 1.056 201 R CA 1.140 57.155 56.100 -0.142 0.000 1.016 201 R CB -0.009 30.267 30.300 -0.041 0.000 0.872 201 R HN 0.633 nan 8.270 nan 0.000 0.471 202 D N -0.367 120.008 120.400 -0.041 0.000 3.058 202 D HA 0.014 4.655 4.640 0.002 0.000 0.272 202 D C -0.669 175.706 176.300 0.125 0.000 1.350 202 D CA -0.370 53.660 54.000 0.051 0.000 0.863 202 D CB -0.239 40.610 40.800 0.082 0.000 1.064 202 D HN -0.036 nan 8.370 nan 0.000 0.488 203 C N 1.323 120.666 119.300 0.071 0.000 2.322 203 C HA 0.577 5.038 4.460 0.002 0.000 0.324 203 C C 1.259 176.377 174.990 0.212 0.000 1.284 203 C CA -0.197 58.933 59.018 0.187 0.000 1.606 203 C CB 0.557 28.408 27.740 0.184 0.000 2.251 203 C HN 0.469 nan 8.230 nan 0.000 0.502 204 S N 2.687 118.557 115.700 0.283 0.000 2.701 204 S HA 0.359 4.830 4.470 0.002 0.000 0.242 204 S C 0.017 174.787 174.600 0.285 0.000 1.025 204 S CA 0.217 58.613 58.200 0.327 0.000 1.016 204 S CB -0.248 63.074 63.200 0.204 0.000 0.977 204 S HN 1.351 nan 8.310 nan 0.000 0.546 205 S N -0.649 115.221 115.700 0.283 0.000 2.565 205 S HA 0.781 5.252 4.470 0.002 0.000 0.269 205 S C 0.784 175.475 174.600 0.153 0.000 1.153 205 S CA -0.352 57.952 58.200 0.174 0.000 0.835 205 S CB 0.904 64.183 63.200 0.132 0.000 1.122 205 S HN 0.512 nan 8.310 nan 0.000 0.462 206 A N 0.973 123.850 122.820 0.095 0.000 1.940 206 A HA -0.130 4.191 4.320 0.002 0.000 0.219 206 A C 2.110 179.657 177.584 -0.062 0.000 1.176 206 A CA 2.368 54.431 52.037 0.044 0.000 0.631 206 A CB -1.216 17.873 19.000 0.148 0.000 0.814 206 A HN 0.937 nan 8.150 nan 0.000 0.446 207 Q N 0.211 120.068 119.800 0.095 0.000 2.124 207 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 207 Q C 1.759 177.779 176.000 0.035 0.000 0.977 207 Q CA 2.336 58.185 55.803 0.077 0.000 0.850 207 Q CB -0.388 28.474 28.738 0.206 0.000 0.901 207 Q HN 0.762 nan 8.270 nan 0.000 0.429 208 E N -0.753 119.503 120.200 0.093 0.000 2.152 208 E HA -0.115 4.236 4.350 0.002 0.000 0.192 208 E C 2.004 178.752 176.600 0.246 0.000 0.983 208 E CA 1.087 57.575 56.400 0.146 0.000 0.818 208 E CB -0.102 29.732 29.700 0.223 0.000 0.758 208 E HN 0.453 nan 8.360 nan 0.000 0.467 209 M N -0.058 119.625 119.600 0.137 0.000 2.117 209 M HA -0.152 4.329 4.480 0.002 0.000 0.262 209 M C 2.145 178.467 176.300 0.038 0.000 1.065 209 M CA 1.408 56.719 55.300 0.019 0.000 1.114 209 M CB -0.271 32.118 32.600 -0.352 0.000 1.361 209 M HN 0.142 nan 8.290 nan 0.000 0.408 210 F N 0.863 120.608 119.950 -0.341 0.000 2.134 210 F HA -0.219 4.309 4.527 0.002 0.000 0.299 210 F C 2.248 177.949 175.800 -0.165 0.000 1.097 210 F CA 1.642 59.388 58.000 -0.423 0.000 1.264 210 F CB -0.127 38.296 39.000 -0.962 0.000 1.001 210 F HN 0.033 nan 8.300 nan 0.000 0.479 211 T N -0.462 113.961 114.554 -0.219 0.000 2.746 211 T HA -0.223 4.129 4.350 0.002 0.000 0.267 211 T C 1.549 176.096 174.700 -0.255 0.000 1.039 211 T CA 1.804 63.725 62.100 -0.298 0.000 1.142 211 T CB -0.709 68.030 68.868 -0.216 0.000 0.866 211 T HN 0.350 nan 8.240 nan 0.000 0.444 212 Y N 0.948 121.194 120.300 -0.089 0.000 2.145 212 Y HA -0.043 4.508 4.550 0.002 0.000 0.286 212 Y C 2.320 178.170 175.900 -0.084 0.000 1.145 212 Y CA 0.872 58.933 58.100 -0.065 0.000 1.148 212 Y CB -0.363 38.166 38.460 0.115 0.000 0.981 212 Y HN 0.147 nan 8.280 nan 0.000 0.507 213 I N -1.366 119.287 120.570 0.139 0.000 2.208 213 I HA -0.383 3.788 4.170 0.002 0.000 0.245 213 I C 2.300 178.353 176.117 -0.106 0.000 1.097 213 I CA 1.037 62.353 61.300 0.027 0.000 1.363 213 I CB -0.499 37.499 38.000 -0.004 0.000 1.051 213 I HN 0.351 nan 8.210 nan 0.000 0.413 214 C N 0.675 119.796 119.300 -0.300 0.000 2.429 214 C HA -0.133 4.328 4.460 0.002 0.000 0.277 214 C C 2.610 177.503 174.990 -0.161 0.000 1.262 214 C CA 0.804 59.642 59.018 -0.300 0.000 1.733 214 C CB -1.377 26.070 27.740 -0.487 0.000 2.010 214 C HN 0.548 nan 8.230 nan 0.000 0.483 215 N N -0.181 118.407 118.700 -0.186 0.000 2.223 215 N HA -0.139 4.603 4.740 0.002 0.000 0.185 215 N C 1.438 176.848 175.510 -0.167 0.000 1.016 215 N CA 1.330 54.262 53.050 -0.196 0.000 0.863 215 N CB -0.712 37.589 38.487 -0.309 0.000 0.983 215 N HN 0.757 nan 8.380 nan 0.000 0.429 216 H N 0.700 119.623 119.070 -0.245 0.000 2.293 216 H HA 0.061 4.618 4.556 0.002 0.000 0.300 216 H C 2.192 177.559 175.328 0.065 0.000 1.082 216 H CA 1.481 57.463 56.048 -0.110 0.000 1.308 216 H CB -0.017 29.729 29.762 -0.027 0.000 1.375 216 H HN 0.062 nan 8.280 nan 0.000 0.495 217 I N 0.767 121.489 120.570 0.254 0.000 2.127 217 I HA -0.292 3.879 4.170 0.002 0.000 0.241 217 I C 2.416 178.614 176.117 0.136 0.000 1.075 217 I CA 1.546 62.957 61.300 0.184 0.000 1.334 217 I CB -0.276 37.758 38.000 0.056 0.000 1.040 217 I HN 0.326 nan 8.210 nan 0.000 0.405 218 K N -0.053 120.392 120.400 0.076 0.000 2.032 218 K HA -0.268 4.053 4.320 0.002 0.000 0.209 218 K C 2.241 178.894 176.600 0.090 0.000 1.048 218 K CA 2.053 58.374 56.287 0.057 0.000 0.927 218 K CB -0.540 31.973 32.500 0.022 0.000 0.712 218 K HN 0.295 nan 8.250 nan 0.000 0.441 219 Y N 1.358 121.673 120.300 0.026 0.000 2.145 219 Y HA -0.242 4.309 4.550 0.002 0.000 0.286 219 Y C 2.296 178.254 175.900 0.096 0.000 1.145 219 Y CA 1.611 59.756 58.100 0.074 0.000 1.148 219 Y CB -0.331 38.215 38.460 0.144 0.000 0.981 219 Y HN 0.058 nan 8.280 nan 0.000 0.507 220 A N -0.829 122.142 122.820 0.252 0.000 1.930 220 A HA -0.149 4.172 4.320 0.002 0.000 0.217 220 A C 2.185 179.827 177.584 0.097 0.000 1.175 220 A CA 2.156 54.308 52.037 0.190 0.000 0.627 220 A CB -1.242 17.938 19.000 0.301 0.000 0.815 220 A HN 0.521 nan 8.150 nan 0.000 0.443 221 T N -0.425 114.186 114.554 0.094 0.000 2.812 221 T HA -0.090 4.261 4.350 0.002 0.000 0.264 221 T C 1.015 175.723 174.700 0.014 0.000 1.042 221 T CA 0.868 63.014 62.100 0.077 0.000 1.140 221 T CB -0.530 68.385 68.868 0.078 0.000 0.870 221 T HN 0.740 nan 8.240 nan 0.000 0.445 222 N N 1.000 119.675 118.700 -0.041 0.000 2.707 222 N HA -0.292 4.449 4.740 0.002 0.000 0.253 222 N C -0.531 174.954 175.510 -0.042 0.000 0.998 222 N CA 0.162 53.164 53.050 -0.079 0.000 0.751 222 N CB -0.491 37.907 38.487 -0.149 0.000 0.920 222 N HN 0.413 nan 8.380 nan 0.000 0.539 223 R N -2.378 118.110 120.500 -0.019 0.000 3.758 223 R HA -0.252 4.089 4.340 0.002 0.000 0.299 223 R C 1.222 177.511 176.300 -0.018 0.000 1.182 223 R CA 1.104 57.194 56.100 -0.017 0.000 0.809 223 R CB -2.068 28.218 30.300 -0.024 0.000 1.249 223 R HN 0.801 nan 8.270 nan 0.000 0.497 224 G N -0.596 108.202 108.800 -0.003 0.000 2.253 224 G HA2 -0.301 3.660 3.960 0.002 0.000 0.209 224 G HA3 -0.301 3.660 3.960 0.002 0.000 0.209 224 G C -0.100 174.796 174.900 -0.007 0.000 0.997 224 G CA -0.024 45.077 45.100 0.001 0.000 0.640 224 G HN 0.326 nan 8.290 nan 0.000 0.496 225 N N 1.529 120.210 118.700 -0.032 0.000 3.229 225 N HA 0.467 5.208 4.740 0.002 0.000 0.275 225 N C 0.448 175.932 175.510 -0.044 0.000 1.225 225 N CA -0.475 52.536 53.050 -0.064 0.000 1.119 225 N CB -0.293 38.150 38.487 -0.074 0.000 1.392 225 N HN 0.201 nan 8.380 nan 0.000 0.520 226 L N 1.765 122.995 121.223 0.011 0.000 2.543 226 L HA 0.057 4.398 4.340 0.002 0.000 0.285 226 L C 0.866 177.852 176.870 0.192 0.000 1.236 226 L CA 1.029 55.950 54.840 0.134 0.000 0.871 226 L CB 0.074 42.312 42.059 0.298 0.000 1.121 226 L HN 0.326 nan 8.230 nan 0.000 0.501 227 R N 1.346 121.971 120.500 0.209 0.000 2.575 227 R HA 0.443 4.784 4.340 0.002 0.000 0.293 227 R C -0.617 175.863 176.300 0.299 0.000 0.983 227 R CA -0.680 55.570 56.100 0.249 0.000 0.887 227 R CB 1.706 32.014 30.300 0.014 0.000 1.184 227 R HN 0.586 nan 8.270 nan 0.000 0.445 228 S N 1.448 117.328 115.700 0.301 0.000 2.549 228 S HA 0.471 4.942 4.470 0.002 0.000 0.283 228 S C -0.222 174.439 174.600 0.102 0.000 1.320 228 S CA -0.222 58.041 58.200 0.106 0.000 1.058 228 S CB 1.217 64.406 63.200 -0.017 0.000 0.882 228 S HN 0.703 nan 8.310 nan 0.000 0.498 229 A N 2.527 125.369 122.820 0.038 0.000 2.612 229 A HA 0.823 5.144 4.320 0.002 0.000 0.293 229 A C -1.274 176.354 177.584 0.073 0.000 1.075 229 A CA -0.662 51.345 52.037 -0.050 0.000 0.680 229 A CB 1.186 20.087 19.000 -0.165 0.000 1.279 229 A HN 0.798 nan 8.150 nan 0.000 0.411 230 I N 0.311 120.918 120.570 0.062 0.000 2.722 230 I HA 0.662 4.833 4.170 0.002 0.000 0.295 230 I C -1.172 175.076 176.117 0.220 0.000 1.161 230 I CA -0.175 61.285 61.300 0.266 0.000 1.032 230 I CB 2.458 40.560 38.000 0.170 0.000 1.244 230 I HN 0.614 nan 8.210 nan 0.000 0.421 231 T N 6.051 120.765 114.554 0.266 0.000 2.812 231 T HA 0.478 4.830 4.350 0.002 0.000 0.282 231 T C -0.844 173.681 174.700 -0.292 0.000 0.990 231 T CA -0.369 61.734 62.100 0.005 0.000 0.960 231 T CB 1.617 70.484 68.868 -0.002 0.000 0.948 231 T HN 0.263 nan 8.240 nan 0.000 0.438 232 V N 4.904 124.550 119.914 -0.447 0.000 2.347 232 V HA 0.512 4.633 4.120 0.002 0.000 0.280 232 V C -0.495 175.244 176.094 -0.592 0.000 1.021 232 V CA -0.811 61.227 62.300 -0.437 0.000 0.847 232 V CB 0.227 31.768 31.823 -0.470 0.000 0.990 232 V HN 0.720 nan 8.190 nan 0.000 0.444 233 F N 4.812 124.681 119.950 -0.135 0.000 2.375 233 F HA 0.534 5.062 4.527 0.002 0.000 0.317 233 F C -1.870 173.834 175.800 -0.159 0.000 1.124 233 F CA -2.529 55.323 58.000 -0.247 0.000 1.050 233 F CB 0.281 39.141 39.000 -0.235 0.000 1.314 233 F HN 0.290 nan 8.300 nan 0.000 0.511 234 P HA -0.031 nan 4.420 nan 0.000 0.263 234 P C -0.977 176.330 177.300 0.012 0.000 1.175 234 P CA -0.023 62.971 63.100 -0.177 0.000 0.761 234 P CB 0.170 31.541 31.700 -0.549 0.000 0.794 235 Q N 3.658 123.430 119.800 -0.047 0.000 2.524 235 Q HA 0.133 4.474 4.340 0.002 0.000 0.246 235 Q C -0.235 175.663 176.000 -0.171 0.000 1.063 235 Q CA -0.287 55.260 55.803 -0.426 0.000 0.945 235 Q CB 0.547 28.771 28.738 -0.857 0.000 1.292 235 Q HN 0.350 nan 8.270 nan 0.000 0.518 236 R N 0.043 120.417 120.500 -0.209 0.000 2.643 236 R HA 0.445 4.786 4.340 0.002 0.000 0.270 236 R C -0.661 175.585 176.300 -0.089 0.000 1.061 236 R CA 0.292 56.346 56.100 -0.077 0.000 1.107 236 R CB 0.643 30.890 30.300 -0.088 0.000 0.999 236 R HN 0.720 nan 8.270 nan 0.000 0.460 237 A N 3.700 126.509 122.820 -0.019 0.000 2.414 237 A HA 0.545 4.866 4.320 0.002 0.000 0.306 237 A C -2.482 175.100 177.584 -0.004 0.000 1.054 237 A CA -1.905 50.124 52.037 -0.013 0.000 0.724 237 A CB 1.354 20.374 19.000 0.034 0.000 1.267 237 A HN 0.425 nan 8.150 nan 0.000 0.418 238 P HA 0.308 nan 4.420 nan 0.000 0.265 238 P C 0.829 178.134 177.300 0.008 0.000 1.193 238 P CA 1.802 64.901 63.100 -0.001 0.000 0.765 238 P CB 0.515 32.215 31.700 0.001 0.000 0.823 239 G N 2.122 110.926 108.800 0.006 0.000 2.372 239 G HA2 -0.261 3.700 3.960 0.002 0.000 0.297 239 G HA3 -0.261 3.700 3.960 0.002 0.000 0.297 239 G C -0.024 174.883 174.900 0.012 0.000 1.005 239 G CA 0.188 45.294 45.100 0.009 0.000 1.173 239 G HN 0.797 nan 8.290 nan 0.000 0.511 240 R N -0.633 119.873 120.500 0.010 0.000 2.725 240 R HA 0.476 4.817 4.340 0.002 0.000 0.254 240 R C 0.570 176.872 176.300 0.003 0.000 1.076 240 R CA -0.179 55.926 56.100 0.008 0.000 0.940 240 R CB 0.422 30.736 30.300 0.023 0.000 1.260 240 R HN 0.800 nan 8.270 nan 0.000 0.466 241 G N 1.669 110.460 108.800 -0.013 0.000 2.636 241 G HA2 0.148 4.110 3.960 0.002 0.000 0.246 241 G HA3 0.148 4.110 3.960 0.002 0.000 0.246 241 G C -0.467 174.422 174.900 -0.018 0.000 1.216 241 G CA -0.318 44.773 45.100 -0.014 0.000 0.854 241 G HN 0.570 nan 8.290 nan 0.000 0.572 242 D N -0.532 119.878 120.400 0.017 0.000 2.329 242 D HA 0.295 4.937 4.640 0.002 0.000 0.246 242 D C -0.188 176.144 176.300 0.052 0.000 1.111 242 D CA 0.130 54.176 54.000 0.076 0.000 0.941 242 D CB 0.963 41.819 40.800 0.093 0.000 1.169 242 D HN 0.081 nan 8.370 nan 0.000 0.441 243 F N 1.231 121.214 119.950 0.055 0.000 2.412 243 F HA 0.321 4.849 4.527 0.002 0.000 0.348 243 F C 1.092 176.928 175.800 0.059 0.000 1.102 243 F CA 0.073 58.094 58.000 0.036 0.000 1.196 243 F CB 0.674 39.690 39.000 0.026 0.000 1.144 243 F HN -0.175 nan 8.300 nan 0.000 0.541 244 R N 3.499 124.126 120.500 0.211 0.000 2.668 244 R HA 0.521 4.862 4.340 0.002 0.000 0.272 244 R C -1.447 174.997 176.300 0.239 0.000 1.019 244 R CA -0.863 55.376 56.100 0.233 0.000 0.894 244 R CB 2.296 32.772 30.300 0.293 0.000 1.228 244 R HN 0.607 nan 8.270 nan 0.000 0.460 245 I N 1.564 122.268 120.570 0.224 0.000 2.355 245 I HA 0.191 4.362 4.170 0.002 0.000 0.288 245 I C 0.467 176.799 176.117 0.358 0.000 0.999 245 I CA -0.452 60.970 61.300 0.204 0.000 1.163 245 I CB 1.307 39.363 38.000 0.093 0.000 1.316 245 I HN 0.528 nan 8.210 nan 0.000 0.454 246 W N 3.389 124.730 121.300 0.068 0.000 2.402 246 W HA -0.062 4.599 4.660 0.002 0.000 0.286 246 W C 0.936 177.562 176.519 0.179 0.000 1.221 246 W CA 0.060 57.515 57.345 0.183 0.000 1.257 246 W CB -0.842 28.703 29.460 0.140 0.000 1.120 246 W HN 0.405 nan 8.180 nan 0.000 0.551 247 N N -0.026 118.834 118.700 0.267 0.000 2.479 247 N HA 0.012 4.754 4.740 0.002 0.000 0.257 247 N C 1.289 176.861 175.510 0.103 0.000 1.232 247 N CA 0.859 53.989 53.050 0.134 0.000 0.920 247 N CB 0.701 39.207 38.487 0.032 0.000 1.105 247 N HN -0.106 nan 8.380 nan 0.000 0.444 248 S N 0.271 116.021 115.700 0.084 0.000 2.470 248 S HA 0.023 4.494 4.470 0.002 0.000 0.225 248 S C 0.310 174.902 174.600 -0.014 0.000 1.006 248 S CA 0.483 58.716 58.200 0.055 0.000 0.934 248 S CB 0.093 63.346 63.200 0.088 0.000 0.778 248 S HN 0.633 nan 8.310 nan 0.000 0.517 249 Q N -0.638 119.142 119.800 -0.033 0.000 2.421 249 Q HA 0.500 4.841 4.340 0.002 0.000 0.280 249 Q C 0.125 176.045 176.000 -0.133 0.000 1.085 249 Q CA -0.557 55.189 55.803 -0.095 0.000 0.807 249 Q CB 2.000 30.711 28.738 -0.044 0.000 1.405 249 Q HN 0.105 nan 8.270 nan 0.000 0.419 250 L N 0.172 121.291 121.223 -0.172 0.000 2.141 250 L HA 0.017 4.358 4.340 0.002 0.000 0.209 250 L C 0.384 177.116 176.870 -0.230 0.000 1.094 250 L CA 0.879 55.618 54.840 -0.167 0.000 0.763 250 L CB 0.154 42.110 42.059 -0.172 0.000 0.908 250 L HN 0.277 nan 8.230 nan 0.000 0.437 251 V N 0.880 120.569 119.914 -0.374 0.000 2.444 251 V HA 0.517 4.638 4.120 0.002 0.000 0.294 251 V C -0.344 175.219 176.094 -0.884 0.000 1.022 251 V CA -0.711 61.191 62.300 -0.663 0.000 0.850 251 V CB 1.645 32.923 31.823 -0.909 0.000 0.992 251 V HN 0.165 nan 8.190 nan 0.000 0.426 252 R N 2.661 122.775 120.500 -0.644 0.000 2.643 252 R HA 0.485 4.826 4.340 0.002 0.000 0.269 252 R C -1.816 174.294 176.300 -0.318 0.000 1.037 252 R CA -0.810 55.042 56.100 -0.414 0.000 0.894 252 R CB 2.054 32.266 30.300 -0.147 0.000 1.238 252 R HN 0.564 nan 8.270 nan 0.000 0.459 253 Y N 0.365 120.671 120.300 0.011 0.000 2.308 253 Y HA 0.490 5.042 4.550 0.002 0.000 0.329 253 Y C 1.030 176.901 175.900 -0.047 0.000 1.111 253 Y CA -0.732 57.378 58.100 0.017 0.000 1.179 253 Y CB 1.093 39.625 38.460 0.119 0.000 1.201 253 Y HN 0.700 nan 8.280 nan 0.000 0.483 254 A N 1.738 124.597 122.820 0.066 0.000 2.466 254 A HA 0.513 4.835 4.320 0.002 0.000 0.238 254 A C 0.633 177.987 177.584 -0.383 0.000 1.074 254 A CA 0.369 52.277 52.037 -0.215 0.000 0.774 254 A CB -0.283 18.523 19.000 -0.324 0.000 1.015 254 A HN 0.958 nan 8.150 nan 0.000 0.498 255 G N 0.634 109.180 108.800 -0.424 0.000 2.782 255 G HA2 0.547 4.508 3.960 0.002 0.000 0.289 255 G HA3 0.547 4.508 3.960 0.002 0.000 0.289 255 G C -1.051 173.677 174.900 -0.288 0.000 1.463 255 G CA -0.280 44.628 45.100 -0.320 0.000 1.019 255 G HN 0.558 nan 8.290 nan 0.000 0.536 256 Y N 2.198 122.509 120.300 0.017 0.000 2.335 256 Y HA 0.463 5.014 4.550 0.002 0.000 0.339 256 Y C 0.893 176.791 175.900 -0.003 0.000 0.987 256 Y CA -1.312 56.799 58.100 0.018 0.000 1.140 256 Y CB 1.330 39.797 38.460 0.012 0.000 1.173 256 Y HN 0.155 nan 8.280 nan 0.000 0.486 257 R N 3.554 124.144 120.500 0.151 0.000 2.370 257 R HA 0.115 4.457 4.340 0.002 0.000 0.309 257 R C -0.101 176.241 176.300 0.070 0.000 1.059 257 R CA -0.127 56.022 56.100 0.081 0.000 0.981 257 R CB 0.496 30.832 30.300 0.060 0.000 0.972 257 R HN 0.721 nan 8.270 nan 0.000 0.437 258 Q N 2.212 122.040 119.800 0.047 0.000 2.249 258 Q HA 0.097 4.439 4.340 0.002 0.000 0.226 258 Q C 1.350 177.358 176.000 0.014 0.000 0.983 258 Q CA -0.378 55.440 55.803 0.025 0.000 0.930 258 Q CB 0.653 29.402 28.738 0.018 0.000 1.193 258 Q HN 0.451 nan 8.270 nan 0.000 0.508 259 Q N 0.894 120.696 119.800 0.003 0.000 2.014 259 Q HA -0.191 4.150 4.340 0.002 0.000 0.207 259 Q C 0.708 176.710 176.000 0.004 0.000 0.993 259 Q CA 1.749 57.552 55.803 0.000 0.000 0.850 259 Q CB -0.193 28.541 28.738 -0.006 0.000 0.916 259 Q HN 0.651 nan 8.270 nan 0.000 0.417 260 D N -0.154 120.247 120.400 0.003 0.000 2.488 260 D HA -0.003 4.638 4.640 0.002 0.000 0.260 260 D C 0.918 177.222 176.300 0.008 0.000 1.273 260 D CA 0.806 54.808 54.000 0.004 0.000 0.912 260 D CB -0.345 40.456 40.800 0.002 0.000 0.982 260 D HN 0.512 nan 8.370 nan 0.000 0.492 261 G N 0.701 109.507 108.800 0.011 0.000 2.228 261 G HA2 -0.383 3.578 3.960 0.002 0.000 0.270 261 G HA3 -0.383 3.578 3.960 0.002 0.000 0.270 261 G C 0.615 175.523 174.900 0.014 0.000 0.976 261 G CA 0.921 46.029 45.100 0.013 0.000 0.636 261 G HN 0.745 nan 8.290 nan 0.000 0.542 262 S N -1.320 114.388 115.700 0.012 0.000 2.652 262 S HA 0.752 5.223 4.470 0.002 0.000 0.267 262 S C -0.041 174.565 174.600 0.009 0.000 1.201 262 S CA -0.049 58.156 58.200 0.009 0.000 0.996 262 S CB 2.350 65.553 63.200 0.006 0.000 1.054 262 S HN 1.067 nan 8.310 nan 0.000 0.561 263 V N 0.717 120.628 119.914 -0.005 0.000 2.686 263 V HA 0.530 4.651 4.120 0.002 0.000 0.306 263 V C -0.264 175.809 176.094 -0.036 0.000 1.065 263 V CA -0.767 61.526 62.300 -0.012 0.000 0.894 263 V CB 1.752 33.552 31.823 -0.039 0.000 1.004 263 V HN 0.927 nan 8.190 nan 0.000 0.424 264 R N 2.686 123.192 120.500 0.011 0.000 2.294 264 R HA 0.692 5.033 4.340 0.002 0.000 0.319 264 R C 0.545 176.804 176.300 -0.069 0.000 0.984 264 R CA 0.930 57.034 56.100 0.008 0.000 0.861 264 R CB 1.152 31.523 30.300 0.118 0.000 1.104 264 R HN 1.241 nan 8.270 nan 0.000 0.451 265 G N 2.907 111.573 108.800 -0.223 0.000 2.445 265 G HA2 -0.242 3.719 3.960 0.002 0.000 0.212 265 G HA3 -0.242 3.719 3.960 0.002 0.000 0.212 265 G C -1.326 173.210 174.900 -0.607 0.000 1.217 265 G CA -0.183 44.712 45.100 -0.342 0.000 1.002 265 G HN 0.627 nan 8.290 nan 0.000 0.574 266 D N 1.578 121.761 120.400 -0.361 0.000 2.380 266 D HA 0.546 5.187 4.640 0.002 0.000 0.230 266 D C -1.008 175.197 176.300 -0.159 0.000 1.154 266 D CA -1.955 51.870 54.000 -0.291 0.000 0.859 266 D CB 1.425 42.349 40.800 0.206 0.000 1.045 266 D HN -0.007 nan 8.370 nan 0.000 0.495 267 P HA -0.079 nan 4.420 nan 0.000 0.221 267 P C 0.840 178.143 177.300 0.006 0.000 1.145 267 P CA 0.787 63.846 63.100 -0.069 0.000 0.795 267 P CB 0.285 31.952 31.700 -0.054 0.000 0.775 268 A N -0.454 122.387 122.820 0.035 0.000 2.066 268 A HA -0.096 4.225 4.320 0.002 0.000 0.218 268 A C 1.566 179.199 177.584 0.081 0.000 1.157 268 A CA 1.218 53.306 52.037 0.086 0.000 0.670 268 A CB -0.787 18.285 19.000 0.121 0.000 0.804 268 A HN 0.147 nan 8.150 nan 0.000 0.453 269 N N -0.202 118.529 118.700 0.052 0.000 2.273 269 N HA 0.157 4.898 4.740 0.002 0.000 0.231 269 N C 1.062 176.568 175.510 -0.007 0.000 1.134 269 N CA 0.139 53.208 53.050 0.031 0.000 0.856 269 N CB 0.685 39.188 38.487 0.028 0.000 1.068 269 N HN 0.196 nan 8.380 nan 0.000 0.510 270 V N 1.027 120.941 119.914 0.001 0.000 2.233 270 V HA -0.250 3.871 4.120 0.002 0.000 0.247 270 V C 2.446 178.544 176.094 0.006 0.000 1.050 270 V CA 1.819 64.119 62.300 -0.000 0.000 1.010 270 V CB -0.335 31.498 31.823 0.018 0.000 0.637 270 V HN 0.386 nan 8.190 nan 0.000 0.444 271 E N -0.382 119.827 120.200 0.014 0.000 2.058 271 E HA -0.285 4.066 4.350 0.002 0.000 0.194 271 E C 2.124 178.655 176.600 -0.115 0.000 0.997 271 E CA 1.931 58.319 56.400 -0.020 0.000 0.801 271 E CB -0.182 29.546 29.700 0.045 0.000 0.746 271 E HN 0.501 nan 8.360 nan 0.000 0.450 272 I N 0.644 121.156 120.570 -0.097 0.000 2.315 272 I HA -0.183 3.988 4.170 0.002 0.000 0.248 272 I C 2.027 178.089 176.117 -0.090 0.000 1.117 272 I CA 1.487 62.697 61.300 -0.150 0.000 1.404 272 I CB -0.364 37.597 38.000 -0.065 0.000 1.071 272 I HN 0.061 nan 8.210 nan 0.000 0.419 273 T N 0.251 114.780 114.554 -0.041 0.000 2.746 273 T HA -0.177 4.174 4.350 0.002 0.000 0.267 273 T C 1.744 176.525 174.700 0.136 0.000 1.039 273 T CA 1.790 63.910 62.100 0.034 0.000 1.142 273 T CB -0.276 68.603 68.868 0.018 0.000 0.866 273 T HN 0.463 nan 8.240 nan 0.000 0.444 274 E N 0.542 120.787 120.200 0.075 0.000 2.150 274 E HA 0.021 4.372 4.350 0.002 0.000 0.193 274 E C 2.149 178.785 176.600 0.060 0.000 0.985 274 E CA 0.587 57.037 56.400 0.082 0.000 0.814 274 E CB -0.200 29.523 29.700 0.040 0.000 0.752 274 E HN 0.408 nan 8.360 nan 0.000 0.466 275 L N 0.164 121.384 121.223 -0.005 0.000 2.093 275 L HA -0.200 4.142 4.340 0.002 0.000 0.208 275 L C 2.477 179.443 176.870 0.161 0.000 1.085 275 L CA 0.643 55.508 54.840 0.043 0.000 0.755 275 L CB -0.296 41.698 42.059 -0.109 0.000 0.904 275 L HN 0.318 nan 8.230 nan 0.000 0.435 276 C N -0.030 119.324 119.300 0.090 0.000 2.429 276 C HA -0.157 4.305 4.460 0.002 0.000 0.277 276 C C 2.713 177.878 174.990 0.291 0.000 1.262 276 C CA 0.504 59.587 59.018 0.108 0.000 1.733 276 C CB -0.626 27.064 27.740 -0.083 0.000 2.010 276 C HN 0.419 nan 8.230 nan 0.000 0.483 277 I N 0.537 121.311 120.570 0.340 0.000 2.179 277 I HA -0.279 3.892 4.170 0.002 0.000 0.242 277 I C 2.819 179.011 176.117 0.124 0.000 1.088 277 I CA 1.747 63.208 61.300 0.268 0.000 1.357 277 I CB -0.805 37.315 38.000 0.199 0.000 1.051 277 I HN 0.474 nan 8.210 nan 0.000 0.409 278 Q N 0.693 120.539 119.800 0.077 0.000 2.181 278 Q HA -0.238 4.103 4.340 0.002 0.000 0.205 278 Q C 1.226 177.142 176.000 -0.140 0.000 0.980 278 Q CA 1.479 57.257 55.803 -0.041 0.000 0.862 278 Q CB -0.073 28.626 28.738 -0.065 0.000 0.905 278 Q HN 0.590 nan 8.270 nan 0.000 0.429 279 H N -1.117 117.951 119.070 -0.003 0.000 2.660 279 H HA 0.174 4.732 4.556 0.002 0.000 0.310 279 H C 0.635 175.947 175.328 -0.026 0.000 1.080 279 H CA 0.599 56.619 56.048 -0.047 0.000 1.145 279 H CB 0.319 30.013 29.762 -0.113 0.000 1.432 279 H HN 0.568 nan 8.280 nan 0.000 0.542 280 G N 0.877 109.712 108.800 0.059 0.000 2.143 280 G HA2 -0.268 3.694 3.960 0.002 0.000 0.249 280 G HA3 -0.268 3.694 3.960 0.002 0.000 0.249 280 G C -0.039 174.932 174.900 0.118 0.000 0.981 280 G CA 0.174 45.303 45.100 0.048 0.000 0.665 280 G HN 0.477 nan 8.290 nan 0.000 0.528 281 W N 1.825 123.107 121.300 -0.030 0.000 2.272 281 W HA 0.649 5.310 4.660 0.002 0.000 0.318 281 W C 0.285 176.797 176.519 -0.013 0.000 1.255 281 W CA -0.098 57.233 57.345 -0.024 0.000 1.200 281 W CB 0.899 30.357 29.460 -0.004 0.000 1.170 281 W HN 0.046 nan 8.180 nan 0.000 0.549 282 T N 9.559 123.781 114.554 -0.554 0.000 2.782 282 T HA 0.179 4.530 4.350 0.002 0.000 0.298 282 T C -1.956 171.987 174.700 -1.262 0.000 0.944 282 T CA -0.864 60.860 62.100 -0.627 0.000 1.001 282 T CB 0.268 68.922 68.868 -0.356 0.000 0.932 282 T HN 0.245 nan 8.240 nan 0.000 0.524 283 P HA 0.279 nan 4.420 nan 0.000 0.271 283 P C 0.395 177.260 177.300 -0.725 0.000 1.244 283 P CA -0.247 62.072 63.100 -1.302 0.000 0.793 283 P CB 0.775 32.112 31.700 -0.606 0.000 0.984 284 G N 0.099 108.649 108.800 -0.417 0.000 2.828 284 G HA2 0.356 4.317 3.960 0.002 0.000 0.244 284 G HA3 0.356 4.317 3.960 0.002 0.000 0.244 284 G C 0.195 174.843 174.900 -0.420 0.000 1.365 284 G CA -0.579 44.403 45.100 -0.197 0.000 1.041 284 G HN 0.699 nan 8.290 nan 0.000 0.560 285 N N -0.761 117.822 118.700 -0.195 0.000 2.217 285 N HA 0.166 4.908 4.740 0.002 0.000 0.239 285 N C 0.520 176.046 175.510 0.027 0.000 1.330 285 N CA 0.067 52.971 53.050 -0.243 0.000 0.838 285 N CB 0.702 39.063 38.487 -0.209 0.000 1.287 285 N HN 0.644 nan 8.380 nan 0.000 0.498 286 G N 0.512 109.414 108.800 0.170 0.000 2.537 286 G HA2 0.332 4.293 3.960 0.002 0.000 0.297 286 G HA3 0.332 4.293 3.960 0.002 0.000 0.297 286 G C 0.503 175.471 174.900 0.114 0.000 1.310 286 G CA -0.557 44.627 45.100 0.140 0.000 1.027 286 G HN 0.108 nan 8.290 nan 0.000 0.505 287 R N -1.436 119.027 120.500 -0.062 0.000 2.265 287 R HA 0.171 4.512 4.340 0.002 0.000 0.194 287 R C -0.148 175.666 176.300 -0.810 0.000 0.931 287 R CA 0.417 56.283 56.100 -0.389 0.000 1.032 287 R CB 0.225 30.205 30.300 -0.534 0.000 0.980 287 R HN 0.413 nan 8.270 nan 0.000 0.497 288 F N 0.711 120.565 119.950 -0.159 0.000 2.623 288 F HA 0.251 4.779 4.527 0.002 0.000 0.361 288 F C -0.713 174.979 175.800 -0.179 0.000 1.469 288 F CA -1.022 56.571 58.000 -0.679 0.000 1.126 288 F CB 0.730 39.144 39.000 -0.976 0.000 1.221 288 F HN -0.303 nan 8.300 nan 0.000 0.536 289 D N 1.882 122.404 120.400 0.204 0.000 2.336 289 D HA 0.156 4.797 4.640 0.002 0.000 0.249 289 D C 0.264 176.804 176.300 0.400 0.000 1.213 289 D CA 0.198 54.402 54.000 0.340 0.000 0.870 289 D CB 2.008 43.063 40.800 0.426 0.000 1.076 289 D HN -0.041 nan 8.370 nan 0.000 0.483 290 V N 4.032 124.164 119.914 0.363 0.000 2.540 290 V HA -0.057 4.064 4.120 0.002 0.000 0.297 290 V C 1.102 177.212 176.094 0.027 0.000 1.024 290 V CA -0.054 62.345 62.300 0.166 0.000 1.105 290 V CB 0.087 31.961 31.823 0.085 0.000 0.938 290 V HN 0.341 nan 8.190 nan 0.000 0.482 291 L N 8.320 129.460 121.223 -0.139 0.000 2.464 291 L HA 0.348 4.689 4.340 0.002 0.000 0.264 291 L C -1.677 174.946 176.870 -0.411 0.000 1.199 291 L CA -1.271 53.332 54.840 -0.394 0.000 0.818 291 L CB 0.727 42.577 42.059 -0.348 0.000 1.102 291 L HN 0.496 nan 8.230 nan 0.000 0.473 292 P HA 0.297 nan 4.420 nan 0.000 0.280 292 P C -1.270 175.860 177.300 -0.284 0.000 1.272 292 P CA -0.607 62.232 63.100 -0.434 0.000 0.819 292 P CB 1.193 32.502 31.700 -0.651 0.000 1.122 293 L N 1.049 122.199 121.223 -0.122 0.000 2.312 293 L HA 0.406 4.747 4.340 0.002 0.000 0.281 293 L C 0.447 177.291 176.870 -0.044 0.000 1.070 293 L CA -0.755 54.059 54.840 -0.043 0.000 0.805 293 L CB 0.556 42.655 42.059 0.066 0.000 1.174 293 L HN 0.201 nan 8.230 nan 0.000 0.434 294 L N 5.205 126.384 121.223 -0.073 0.000 2.283 294 L HA 0.458 4.799 4.340 0.002 0.000 0.281 294 L C -0.610 176.163 176.870 -0.162 0.000 1.033 294 L CA -0.250 54.467 54.840 -0.205 0.000 0.848 294 L CB 0.923 42.788 42.059 -0.323 0.000 1.226 294 L HN 0.454 nan 8.230 nan 0.000 0.429 295 L N 3.992 125.163 121.223 -0.086 0.000 2.307 295 L HA 0.508 4.849 4.340 0.002 0.000 0.284 295 L C -0.231 176.553 176.870 -0.143 0.000 1.023 295 L CA -0.383 54.415 54.840 -0.071 0.000 0.810 295 L CB 1.770 43.793 42.059 -0.059 0.000 1.231 295 L HN 0.563 nan 8.230 nan 0.000 0.423 296 Q N 2.589 122.320 119.800 -0.116 0.000 2.325 296 Q HA 0.693 5.034 4.340 0.002 0.000 0.270 296 Q C -1.153 174.780 176.000 -0.112 0.000 1.020 296 Q CA -0.582 55.148 55.803 -0.122 0.000 0.785 296 Q CB 2.169 30.878 28.738 -0.049 0.000 1.259 296 Q HN 0.787 nan 8.270 nan 0.000 0.452 297 A N 4.907 127.615 122.820 -0.187 0.000 2.279 297 A HA 0.660 4.982 4.320 0.002 0.000 0.303 297 A C -2.421 174.901 177.584 -0.436 0.000 1.108 297 A CA -1.725 50.055 52.037 -0.428 0.000 0.830 297 A CB 0.180 19.026 19.000 -0.256 0.000 1.106 297 A HN 0.654 nan 8.150 nan 0.000 0.493 298 P HA -0.027 nan 4.420 nan 0.000 0.259 298 P C -0.588 176.607 177.300 -0.175 0.000 1.163 298 P CA 0.933 63.810 63.100 -0.371 0.000 0.760 298 P CB 0.074 31.544 31.700 -0.383 0.000 0.762 299 D N 0.055 120.402 120.400 -0.089 0.000 2.792 299 D HA -0.188 4.454 4.640 0.002 0.000 0.231 299 D C 0.038 176.318 176.300 -0.032 0.000 1.160 299 D CA 1.332 55.310 54.000 -0.036 0.000 0.697 299 D CB -0.471 40.312 40.800 -0.029 0.000 1.070 299 D HN 0.457 nan 8.370 nan 0.000 0.426 300 E N -0.747 119.424 120.200 -0.048 0.000 2.336 300 E HA 0.684 5.035 4.350 0.002 0.000 0.267 300 E C 0.028 176.603 176.600 -0.042 0.000 0.906 300 E CA -0.777 55.596 56.400 -0.044 0.000 0.781 300 E CB 1.682 31.341 29.700 -0.068 0.000 1.261 300 E HN 0.120 nan 8.360 nan 0.000 0.436 301 A N 2.870 125.667 122.820 -0.039 0.000 2.425 301 A HA 0.383 4.704 4.320 0.002 0.000 0.242 301 A C -1.984 175.477 177.584 -0.206 0.000 1.077 301 A CA -0.843 51.157 52.037 -0.062 0.000 0.781 301 A CB -0.521 18.479 19.000 -0.001 0.000 1.020 301 A HN 0.299 nan 8.150 nan 0.000 0.494 302 P HA 0.190 nan 4.420 nan 0.000 0.269 302 P C -0.636 176.394 177.300 -0.450 0.000 1.215 302 P CA 0.125 62.828 63.100 -0.661 0.000 0.780 302 P CB 0.707 31.517 31.700 -1.484 0.000 0.898 303 E N 0.334 120.353 120.200 -0.303 0.000 2.227 303 E HA 0.454 4.805 4.350 0.002 0.000 0.268 303 E C -0.886 175.501 176.600 -0.355 0.000 0.907 303 E CA -1.051 55.183 56.400 -0.276 0.000 0.786 303 E CB 1.520 31.129 29.700 -0.151 0.000 1.191 303 E HN 0.252 nan 8.360 nan 0.000 0.411 304 L N 3.023 123.918 121.223 -0.546 0.000 2.289 304 L HA 0.471 4.813 4.340 0.002 0.000 0.285 304 L C -1.651 174.692 176.870 -0.879 0.000 1.049 304 L CA 0.061 54.606 54.840 -0.492 0.000 0.804 304 L CB 0.186 42.070 42.059 -0.292 0.000 1.195 304 L HN 0.400 nan 8.230 nan 0.000 0.428 305 F N 4.139 123.867 119.950 -0.371 0.000 2.561 305 F HA 0.492 5.020 4.527 0.002 0.000 0.313 305 F C -0.313 175.249 175.800 -0.397 0.000 1.126 305 F CA -0.904 56.734 58.000 -0.604 0.000 0.918 305 F CB 1.881 40.130 39.000 -1.252 0.000 1.199 305 F HN 0.019 nan 8.300 nan 0.000 0.444 306 V N 4.715 124.549 119.914 -0.132 0.000 2.407 306 V HA 0.297 4.419 4.120 0.002 0.000 0.278 306 V C 0.183 176.376 176.094 0.166 0.000 1.037 306 V CA -0.721 61.589 62.300 0.016 0.000 0.900 306 V CB 1.313 33.178 31.823 0.070 0.000 0.983 306 V HN 0.550 nan 8.190 nan 0.000 0.459 307 L N 7.392 128.730 121.223 0.192 0.000 2.416 307 L HA 0.268 4.610 4.340 0.002 0.000 0.272 307 L C -2.095 174.881 176.870 0.177 0.000 1.161 307 L CA -1.423 53.567 54.840 0.250 0.000 0.845 307 L CB 0.521 42.662 42.059 0.136 0.000 1.119 307 L HN 0.437 nan 8.230 nan 0.000 0.464 308 P HA 0.079 nan 4.420 nan 0.000 0.265 308 P C -1.997 175.354 177.300 0.085 0.000 1.222 308 P CA -0.956 62.216 63.100 0.120 0.000 0.767 308 P CB 0.516 32.277 31.700 0.102 0.000 0.801 309 P HA -0.275 nan 4.420 nan 0.000 0.218 309 P C 1.356 178.689 177.300 0.055 0.000 1.154 309 P CA 1.539 64.682 63.100 0.072 0.000 0.872 309 P CB -0.175 31.568 31.700 0.073 0.000 0.790 310 E N -0.878 119.351 120.200 0.047 0.000 2.472 310 E HA -0.135 4.216 4.350 0.002 0.000 0.200 310 E C 1.543 178.161 176.600 0.030 0.000 1.046 310 E CA 0.934 57.354 56.400 0.034 0.000 0.871 310 E CB -0.924 28.793 29.700 0.029 0.000 0.806 310 E HN 0.249 nan 8.360 nan 0.000 0.533 311 L N 0.661 121.904 121.223 0.033 0.000 2.354 311 L HA 0.073 4.414 4.340 0.002 0.000 0.212 311 L C 0.736 177.624 176.870 0.030 0.000 1.091 311 L CA 0.476 55.331 54.840 0.025 0.000 0.828 311 L CB 0.446 42.513 42.059 0.014 0.000 0.973 311 L HN -0.127 nan 8.230 nan 0.000 0.461 312 V N 1.813 121.748 119.914 0.035 0.000 2.322 312 V HA 0.157 4.278 4.120 0.002 0.000 0.258 312 V C 0.055 176.182 176.094 0.054 0.000 1.074 312 V CA -0.762 61.559 62.300 0.036 0.000 0.909 312 V CB 0.649 32.486 31.823 0.023 0.000 1.090 312 V HN 0.002 nan 8.190 nan 0.000 0.486 313 L N 5.667 126.928 121.223 0.063 0.000 2.410 313 L HA 0.399 4.740 4.340 0.002 0.000 0.273 313 L C 0.227 177.137 176.870 0.067 0.000 1.152 313 L CA 0.763 55.634 54.840 0.051 0.000 0.855 313 L CB 0.310 42.396 42.059 0.045 0.000 1.129 313 L HN 0.662 nan 8.230 nan 0.000 0.463 314 E N 3.191 123.402 120.200 0.019 0.000 2.369 314 E HA 0.598 4.949 4.350 0.002 0.000 0.270 314 E C -1.507 175.023 176.600 -0.117 0.000 0.909 314 E CA -1.019 55.384 56.400 0.005 0.000 0.775 314 E CB 2.464 32.195 29.700 0.051 0.000 1.270 314 E HN 0.339 nan 8.360 nan 0.000 0.445 315 V N 2.630 122.431 119.914 -0.188 0.000 2.376 315 V HA 0.305 4.426 4.120 0.002 0.000 0.287 315 V C -2.465 173.535 176.094 -0.155 0.000 1.015 315 V CA -2.010 60.111 62.300 -0.299 0.000 0.834 315 V CB 1.354 32.700 31.823 -0.794 0.000 1.001 315 V HN 0.514 nan 8.190 nan 0.000 0.428 316 P HA 0.288 nan 4.420 nan 0.000 0.276 316 P C -0.659 176.634 177.300 -0.011 0.000 1.235 316 P CA -0.096 62.960 63.100 -0.073 0.000 0.772 316 P CB 0.556 32.224 31.700 -0.052 0.000 0.871 317 L N 3.959 125.211 121.223 0.049 0.000 2.276 317 L HA 0.445 4.786 4.340 0.002 0.000 0.286 317 L C 1.016 178.059 176.870 0.289 0.000 1.061 317 L CA -0.187 54.760 54.840 0.179 0.000 0.807 317 L CB 0.445 42.675 42.059 0.286 0.000 1.177 317 L HN 0.458 nan 8.230 nan 0.000 0.429 318 E N 1.792 122.146 120.200 0.255 0.000 2.433 318 E HA 0.448 4.799 4.350 0.002 0.000 0.273 318 E C -1.289 175.384 176.600 0.123 0.000 0.950 318 E CA -0.970 55.603 56.400 0.288 0.000 0.796 318 E CB 2.412 32.228 29.700 0.192 0.000 1.330 318 E HN 0.446 nan 8.360 nan 0.000 0.455 319 H N 1.226 120.221 119.070 -0.126 0.000 2.492 319 H HA 0.218 4.775 4.556 0.002 0.000 0.345 319 H C -1.805 173.237 175.328 -0.476 0.000 1.136 319 H CA -2.308 53.491 56.048 -0.416 0.000 1.202 319 H CB 2.018 31.421 29.762 -0.598 0.000 1.524 319 H HN 0.374 nan 8.280 nan 0.000 0.506 320 P HA -0.122 nan 4.420 nan 0.000 0.219 320 P C 0.882 178.014 177.300 -0.280 0.000 1.146 320 P CA 1.744 64.314 63.100 -0.884 0.000 0.808 320 P CB 0.429 31.599 31.700 -0.885 0.000 0.779 321 T N -5.174 109.420 114.554 0.067 0.000 2.993 321 T HA 0.216 4.567 4.350 0.002 0.000 0.260 321 T C 0.654 175.322 174.700 -0.053 0.000 0.939 321 T CA -0.236 61.885 62.100 0.034 0.000 0.886 321 T CB -0.523 68.366 68.868 0.036 0.000 1.209 321 T HN -0.061 nan 8.240 nan 0.000 0.518 322 L N 2.761 123.866 121.223 -0.197 0.000 2.288 322 L HA 0.446 4.787 4.340 0.002 0.000 0.283 322 L C 1.212 177.715 176.870 -0.612 0.000 1.072 322 L CA -0.496 53.957 54.840 -0.645 0.000 0.862 322 L CB 0.746 42.022 42.059 -1.305 0.000 1.245 322 L HN 0.218 nan 8.230 nan 0.000 0.432 323 E N 3.216 123.231 120.200 -0.309 0.000 2.130 323 E HA -0.232 4.120 4.350 0.002 0.000 0.196 323 E C 1.537 178.092 176.600 -0.076 0.000 0.998 323 E CA 1.783 58.111 56.400 -0.121 0.000 0.806 323 E CB -0.028 29.678 29.700 0.010 0.000 0.738 323 E HN 0.816 nan 8.360 nan 0.000 0.459 324 W N 0.144 121.492 121.300 0.081 0.000 2.699 324 W HA -0.035 4.626 4.660 0.002 0.000 0.249 324 W C 1.479 178.044 176.519 0.078 0.000 1.280 324 W CA -0.186 57.196 57.345 0.061 0.000 1.345 324 W CB -0.844 28.633 29.460 0.030 0.000 1.128 324 W HN -0.044 nan 8.180 nan 0.000 0.642 325 F N 3.039 122.736 119.950 -0.421 0.000 2.069 325 F HA -0.149 4.379 4.527 0.002 0.000 0.298 325 F C 2.762 178.583 175.800 0.035 0.000 1.113 325 F CA 3.166 61.037 58.000 -0.216 0.000 1.214 325 F CB -0.747 38.018 39.000 -0.392 0.000 0.978 325 F HN -0.079 nan 8.300 nan 0.000 0.474 326 A N 0.134 123.054 122.820 0.167 0.000 2.032 326 A HA -0.178 4.143 4.320 0.002 0.000 0.221 326 A C 2.298 179.914 177.584 0.053 0.000 1.165 326 A CA 1.742 53.849 52.037 0.118 0.000 0.645 326 A CB -1.542 17.523 19.000 0.109 0.000 0.807 326 A HN 0.499 nan 8.150 nan 0.000 0.453 327 A N -0.473 122.394 122.820 0.077 0.000 2.125 327 A HA 0.053 4.374 4.320 0.002 0.000 0.219 327 A C 1.934 179.542 177.584 0.040 0.000 1.156 327 A CA 1.179 53.262 52.037 0.076 0.000 0.671 327 A CB -0.535 18.540 19.000 0.125 0.000 0.794 327 A HN 0.509 nan 8.150 nan 0.000 0.459 328 L N -1.049 120.161 121.223 -0.023 0.000 2.456 328 L HA 0.018 4.359 4.340 0.002 0.000 0.224 328 L C 1.758 178.632 176.870 0.007 0.000 1.148 328 L CA 0.581 55.390 54.840 -0.052 0.000 0.825 328 L CB -0.600 41.318 42.059 -0.235 0.000 0.937 328 L HN 0.575 nan 8.230 nan 0.000 0.450 329 G N 0.874 109.678 108.800 0.007 0.000 2.249 329 G HA2 -0.285 3.676 3.960 0.002 0.000 0.273 329 G HA3 -0.285 3.676 3.960 0.002 0.000 0.273 329 G C 0.097 175.007 174.900 0.016 0.000 1.036 329 G CA -0.009 45.114 45.100 0.038 0.000 0.824 329 G HN 0.256 nan 8.290 nan 0.000 0.504 330 L N -0.324 120.864 121.223 -0.058 0.000 2.399 330 L HA 0.835 5.176 4.340 0.002 0.000 0.266 330 L C 1.030 177.680 176.870 -0.365 0.000 1.114 330 L CA -0.796 53.933 54.840 -0.186 0.000 0.804 330 L CB 1.136 43.191 42.059 -0.006 0.000 1.146 330 L HN 0.565 nan 8.230 nan 0.000 0.451 331 R N 1.442 121.494 120.500 -0.745 0.000 2.712 331 R HA 0.487 4.828 4.340 0.002 0.000 0.272 331 R C -2.225 173.939 176.300 -0.226 0.000 1.032 331 R CA -0.994 54.842 56.100 -0.440 0.000 0.874 331 R CB 1.780 31.779 30.300 -0.502 0.000 1.256 331 R HN 0.655 nan 8.270 nan 0.000 0.468 332 W N 2.032 123.256 121.300 -0.126 0.000 3.167 332 W HA 0.347 5.009 4.660 0.002 0.000 0.324 332 W C -1.206 175.364 176.519 0.086 0.000 1.230 332 W CA -1.005 56.355 57.345 0.026 0.000 1.184 332 W CB 1.940 31.335 29.460 -0.109 0.000 1.414 332 W HN 0.699 nan 8.180 nan 0.000 0.551 333 Y N 1.231 121.417 120.300 -0.190 0.000 2.326 333 Y HA 0.529 5.080 4.550 0.002 0.000 0.333 333 Y C 0.833 176.974 175.900 0.401 0.000 1.240 333 Y CA 0.147 58.259 58.100 0.020 0.000 1.365 333 Y CB 0.221 38.575 38.460 -0.176 0.000 1.289 333 Y HN 0.354 nan 8.280 nan 0.000 0.548 334 A N 2.232 125.339 122.820 0.477 0.000 2.016 334 A HA 0.063 4.384 4.320 0.002 0.000 0.217 334 A C 0.509 178.485 177.584 0.653 0.000 1.162 334 A CA 0.368 52.752 52.037 0.578 0.000 0.662 334 A CB -0.313 18.860 19.000 0.288 0.000 0.812 334 A HN 0.668 nan 8.150 nan 0.000 0.450 335 L N 1.972 123.542 121.223 0.578 0.000 2.262 335 L HA 0.406 4.747 4.340 0.002 0.000 0.288 335 L C -2.547 174.513 176.870 0.317 0.000 1.035 335 L CA -2.229 52.838 54.840 0.379 0.000 0.820 335 L CB 1.540 43.736 42.059 0.229 0.000 1.204 335 L HN -0.027 nan 8.230 nan 0.000 0.424 336 P HA 0.323 nan 4.420 nan 0.000 0.288 336 P C -1.408 175.811 177.300 -0.136 0.000 1.363 336 P CA -0.335 62.637 63.100 -0.213 0.000 0.837 336 P CB 1.316 32.475 31.700 -0.902 0.000 0.981 337 A N 4.640 127.392 122.820 -0.113 0.000 2.409 337 A HA 0.422 4.743 4.320 0.002 0.000 0.300 337 A C -0.178 177.196 177.584 -0.350 0.000 1.273 337 A CA -0.661 51.239 52.037 -0.228 0.000 0.774 337 A CB 0.761 19.649 19.000 -0.188 0.000 1.144 337 A HN 0.298 nan 8.150 nan 0.000 0.472 338 V N 2.802 122.339 119.914 -0.628 0.000 2.572 338 V HA 0.263 4.384 4.120 0.002 0.000 0.291 338 V C 1.244 176.930 176.094 -0.681 0.000 1.039 338 V CA 1.158 63.033 62.300 -0.708 0.000 1.055 338 V CB 1.107 32.290 31.823 -1.066 0.000 0.969 338 V HN 1.102 nan 8.190 nan 0.000 0.482 339 S N 1.565 117.069 115.700 -0.327 0.000 2.733 339 S HA 0.057 4.528 4.470 0.002 0.000 0.247 339 S C 0.733 175.313 174.600 -0.035 0.000 1.043 339 S CA 0.075 58.174 58.200 -0.169 0.000 1.066 339 S CB -0.372 62.767 63.200 -0.102 0.000 1.045 339 S HN 0.910 nan 8.310 nan 0.000 0.586 340 N N 0.451 119.137 118.700 -0.024 0.000 2.204 340 N HA 0.327 5.069 4.740 0.002 0.000 0.219 340 N C 0.036 175.599 175.510 0.088 0.000 1.151 340 N CA -0.498 52.580 53.050 0.048 0.000 0.867 340 N CB 0.155 38.671 38.487 0.049 0.000 1.043 340 N HN 0.265 nan 8.380 nan 0.000 0.516 341 M N 1.300 120.965 119.600 0.109 0.000 2.444 341 M HA 0.332 4.813 4.480 0.002 0.000 0.319 341 M C -0.603 175.841 176.300 0.240 0.000 1.183 341 M CA -0.886 54.526 55.300 0.186 0.000 1.032 341 M CB 2.480 35.220 32.600 0.233 0.000 1.569 341 M HN 0.125 nan 8.290 nan 0.000 0.468 342 L N 2.854 124.200 121.223 0.206 0.000 2.307 342 L HA 0.509 4.850 4.340 0.002 0.000 0.282 342 L C -1.274 175.724 176.870 0.213 0.000 1.051 342 L CA -0.875 54.077 54.840 0.187 0.000 0.804 342 L CB 1.056 43.174 42.059 0.099 0.000 1.197 342 L HN 0.586 nan 8.230 nan 0.000 0.431 343 L N 5.266 126.614 121.223 0.207 0.000 2.272 343 L HA 0.462 4.803 4.340 0.002 0.000 0.289 343 L C -0.548 176.346 176.870 0.040 0.000 1.032 343 L CA 0.213 55.065 54.840 0.021 0.000 0.810 343 L CB 1.195 43.252 42.059 -0.002 0.000 1.205 343 L HN 0.635 nan 8.230 nan 0.000 0.422 344 E N 6.489 126.628 120.200 -0.101 0.000 2.158 344 E HA 0.425 4.777 4.350 0.002 0.000 0.271 344 E C -1.615 174.902 176.600 -0.138 0.000 0.911 344 E CA -0.446 55.910 56.400 -0.075 0.000 0.767 344 E CB 1.178 30.831 29.700 -0.079 0.000 1.120 344 E HN 0.747 nan 8.360 nan 0.000 0.405 345 I N 2.492 122.987 120.570 -0.124 0.000 2.512 345 I HA 0.265 4.436 4.170 0.002 0.000 0.287 345 I C 0.771 176.685 176.117 -0.338 0.000 1.069 345 I CA -0.671 60.432 61.300 -0.328 0.000 1.056 345 I CB 2.070 39.807 38.000 -0.440 0.000 1.229 345 I HN 0.785 nan 8.210 nan 0.000 0.429 346 G N 4.159 112.795 108.800 -0.274 0.000 2.341 346 G HA2 -0.117 3.844 3.960 0.002 0.000 0.292 346 G HA3 -0.117 3.844 3.960 0.002 0.000 0.292 346 G C 1.043 176.022 174.900 0.133 0.000 1.021 346 G CA 0.842 45.972 45.100 0.050 0.000 0.905 346 G HN 1.592 nan 8.290 nan 0.000 0.508 347 G N -1.986 106.832 108.800 0.031 0.000 2.253 347 G HA2 -0.251 3.710 3.960 0.002 0.000 0.251 347 G HA3 -0.251 3.710 3.960 0.002 0.000 0.251 347 G C 0.569 175.426 174.900 -0.071 0.000 0.998 347 G CA 0.496 45.611 45.100 0.025 0.000 0.621 347 G HN 1.264 nan 8.290 nan 0.000 0.524 348 L N 0.713 121.837 121.223 -0.165 0.000 2.418 348 L HA 0.589 4.931 4.340 0.002 0.000 0.265 348 L C 0.366 177.012 176.870 -0.373 0.000 1.143 348 L CA -0.266 54.354 54.840 -0.367 0.000 0.809 348 L CB 0.959 42.692 42.059 -0.544 0.000 1.124 348 L HN 0.201 nan 8.230 nan 0.000 0.456 349 E N 2.049 121.943 120.200 -0.511 0.000 2.191 349 E HA 0.363 4.714 4.350 0.002 0.000 0.263 349 E C -1.545 174.739 176.600 -0.527 0.000 0.881 349 E CA -0.400 55.783 56.400 -0.361 0.000 0.757 349 E CB 1.734 31.324 29.700 -0.184 0.000 1.147 349 E HN 0.257 nan 8.360 nan 0.000 0.414 350 F N 2.005 121.927 119.950 -0.048 0.000 2.293 350 F HA 0.103 4.631 4.527 0.002 0.000 0.370 350 F C 1.523 177.360 175.800 0.063 0.000 1.090 350 F CA -0.513 57.486 58.000 -0.002 0.000 1.133 350 F CB 1.126 40.107 39.000 -0.032 0.000 1.360 350 F HN 0.426 nan 8.300 nan 0.000 0.489 351 S N 1.309 117.112 115.700 0.172 0.000 2.507 351 S HA 0.192 4.663 4.470 0.002 0.000 0.235 351 S C 0.787 175.518 174.600 0.219 0.000 0.988 351 S CA 0.364 58.664 58.200 0.167 0.000 0.944 351 S CB -0.003 63.273 63.200 0.127 0.000 0.762 351 S HN 0.503 nan 8.310 nan 0.000 0.526 352 A N 0.425 123.419 122.820 0.290 0.000 2.410 352 A HA 0.827 5.148 4.320 0.002 0.000 0.289 352 A C -0.248 177.589 177.584 0.422 0.000 1.200 352 A CA -0.179 52.055 52.037 0.330 0.000 0.751 352 A CB 1.036 20.214 19.000 0.297 0.000 1.161 352 A HN 1.048 nan 8.150 nan 0.000 0.459 353 A N 4.146 127.169 122.820 0.337 0.000 3.277 353 A HA 0.622 4.943 4.320 0.002 0.000 0.281 353 A C -3.065 174.684 177.584 0.276 0.000 1.179 353 A CA -0.855 51.343 52.037 0.270 0.000 0.879 353 A CB 0.443 19.595 19.000 0.253 0.000 1.374 353 A HN 0.518 nan 8.150 nan 0.000 0.590 354 P HA 0.430 nan 4.420 nan 0.000 0.268 354 P C -0.757 176.572 177.300 0.047 0.000 1.204 354 P CA 0.427 63.502 63.100 -0.042 0.000 0.768 354 P CB 0.287 31.916 31.700 -0.118 0.000 0.842 355 F N -0.160 119.733 119.950 -0.094 0.000 2.588 355 F HA 0.774 5.302 4.527 0.002 0.000 0.314 355 F C -0.556 175.166 175.800 -0.130 0.000 1.069 355 F CA -1.144 56.806 58.000 -0.084 0.000 0.931 355 F CB 1.683 40.520 39.000 -0.271 0.000 1.260 355 F HN 0.406 nan 8.300 nan 0.000 0.465 356 S N 0.332 116.127 115.700 0.158 0.000 2.579 356 S HA 0.963 5.434 4.470 0.002 0.000 0.272 356 S C -0.727 173.841 174.600 -0.054 0.000 1.141 356 S CA -0.196 58.026 58.200 0.036 0.000 0.843 356 S CB 1.532 64.824 63.200 0.153 0.000 1.122 356 S HN 1.456 nan 8.310 nan 0.000 0.468 357 G N -0.130 108.591 108.800 -0.131 0.000 3.354 357 G HA2 0.725 4.686 3.960 0.002 0.000 0.174 357 G HA3 0.725 4.686 3.960 0.002 0.000 0.174 357 G C -1.666 173.236 174.900 0.003 0.000 1.140 357 G CA -0.337 44.620 45.100 -0.238 0.000 0.897 357 G HN 1.140 nan 8.290 nan 0.000 0.685 358 W N -1.267 120.032 121.300 -0.002 0.000 3.031 358 W HA 0.814 5.475 4.660 0.002 0.000 0.337 358 W C -1.545 174.961 176.519 -0.021 0.000 1.187 358 W CA -2.151 55.209 57.345 0.024 0.000 1.166 358 W CB 0.399 29.918 29.460 0.097 0.000 1.437 358 W HN 0.425 nan 8.180 nan 0.000 0.551 359 Y N 2.650 123.111 120.300 0.268 0.000 2.457 359 Y HA 0.229 4.781 4.550 0.002 0.000 0.341 359 Y C 0.875 176.823 175.900 0.079 0.000 1.240 359 Y CA -0.316 57.829 58.100 0.076 0.000 1.437 359 Y CB 0.925 39.329 38.460 -0.093 0.000 1.328 359 Y HN 0.478 nan 8.280 nan 0.000 0.588 360 M N 1.864 121.595 119.600 0.219 0.000 2.205 360 M HA 0.218 4.699 4.480 0.002 0.000 0.344 360 M C 0.976 177.281 176.300 0.009 0.000 1.085 360 M CA -0.352 55.017 55.300 0.115 0.000 1.001 360 M CB 1.238 33.882 32.600 0.074 0.000 1.626 360 M HN 0.822 nan 8.290 nan 0.000 0.442 361 S N 1.370 117.035 115.700 -0.058 0.000 2.392 361 S HA -0.213 4.258 4.470 0.002 0.000 0.232 361 S C 1.476 175.954 174.600 -0.202 0.000 1.041 361 S CA 2.276 60.369 58.200 -0.177 0.000 1.026 361 S CB -1.441 61.690 63.200 -0.115 0.000 0.845 361 S HN 0.931 nan 8.310 nan 0.000 0.465 362 T N 0.056 114.519 114.554 -0.152 0.000 2.962 362 T HA -0.021 4.330 4.350 0.002 0.000 0.270 362 T C 1.540 176.096 174.700 -0.240 0.000 1.088 362 T CA 1.191 63.153 62.100 -0.229 0.000 1.127 362 T CB -0.575 68.113 68.868 -0.299 0.000 0.883 362 T HN 0.626 nan 8.240 nan 0.000 0.493 363 E N 0.948 121.029 120.200 -0.198 0.000 2.077 363 E HA -0.039 4.312 4.350 0.002 0.000 0.193 363 E C 2.056 178.414 176.600 -0.404 0.000 0.989 363 E CA 1.371 57.656 56.400 -0.192 0.000 0.800 363 E CB -0.287 29.432 29.700 0.031 0.000 0.746 363 E HN 0.588 nan 8.360 nan 0.000 0.452 364 I N 0.288 120.494 120.570 -0.607 0.000 2.270 364 I HA -0.058 4.113 4.170 0.002 0.000 0.239 364 I C 2.622 178.407 176.117 -0.553 0.000 1.080 364 I CA 0.911 61.674 61.300 -0.894 0.000 1.383 364 I CB -0.603 36.766 38.000 -1.053 0.000 1.097 364 I HN 0.114 nan 8.210 nan 0.000 0.420 365 G N 0.242 108.815 108.800 -0.378 0.000 2.442 365 G HA2 -0.187 3.775 3.960 0.002 0.000 0.219 365 G HA3 -0.187 3.775 3.960 0.002 0.000 0.219 365 G C 1.604 176.397 174.900 -0.178 0.000 1.141 365 G CA 1.646 46.613 45.100 -0.222 0.000 0.763 365 G HN 0.315 nan 8.290 nan 0.000 0.554 366 T N -0.277 114.149 114.554 -0.214 0.000 3.053 366 T HA 0.112 4.463 4.350 0.002 0.000 0.236 366 T C 2.518 177.115 174.700 -0.172 0.000 0.996 366 T CA 0.206 62.199 62.100 -0.179 0.000 1.185 366 T CB 0.089 68.832 68.868 -0.209 0.000 0.892 366 T HN 0.013 nan 8.240 nan 0.000 0.432 367 R N 2.008 122.385 120.500 -0.206 0.000 2.057 367 R HA 0.163 4.504 4.340 0.002 0.000 0.229 367 R C 2.148 178.337 176.300 -0.186 0.000 1.136 367 R CA 1.042 57.030 56.100 -0.187 0.000 0.952 367 R CB -1.140 29.048 30.300 -0.187 0.000 0.848 367 R HN 0.319 nan 8.270 nan 0.000 0.430 368 N N 1.008 119.545 118.700 -0.272 0.000 2.084 368 N HA -0.078 4.663 4.740 0.002 0.000 0.190 368 N C 2.000 177.447 175.510 -0.105 0.000 1.030 368 N CA 1.099 53.987 53.050 -0.271 0.000 0.849 368 N CB -0.277 37.712 38.487 -0.830 0.000 1.012 368 N HN 0.169 nan 8.380 nan 0.000 0.423 369 L N -0.633 120.483 121.223 -0.179 0.000 2.249 369 L HA 0.051 4.392 4.340 0.002 0.000 0.207 369 L C 1.525 178.432 176.870 0.061 0.000 1.090 369 L CA 0.488 55.322 54.840 -0.009 0.000 0.802 369 L CB 0.090 42.123 42.059 -0.044 0.000 0.947 369 L HN 0.174 nan 8.230 nan 0.000 0.453 370 C N -1.582 117.714 119.300 -0.007 0.000 2.912 370 C HA 0.154 4.615 4.460 0.002 0.000 0.274 370 C C 0.760 175.745 174.990 -0.007 0.000 1.248 370 C CA -0.960 58.063 59.018 0.009 0.000 1.694 370 C CB -0.433 27.297 27.740 -0.017 0.000 2.024 370 C HN 0.306 nan 8.230 nan 0.000 0.605 371 D N 2.306 122.673 120.400 -0.055 0.000 2.472 371 D HA 0.060 4.701 4.640 0.002 0.000 0.237 371 D C -1.416 174.877 176.300 -0.010 0.000 1.141 371 D CA -1.015 52.937 54.000 -0.080 0.000 0.875 371 D CB 0.566 41.181 40.800 -0.308 0.000 1.192 371 D HN 0.130 nan 8.370 nan 0.000 0.450 372 P HA -0.128 nan 4.420 nan 0.000 0.217 372 P C 0.696 178.093 177.300 0.161 0.000 1.150 372 P CA 1.249 64.435 63.100 0.144 0.000 0.832 372 P CB -0.000 31.798 31.700 0.164 0.000 0.787 373 H N -2.415 116.669 119.070 0.023 0.000 2.538 373 H HA 0.339 4.897 4.556 0.002 0.000 0.286 373 H C 0.859 176.202 175.328 0.024 0.000 1.035 373 H CA -0.035 56.025 56.048 0.019 0.000 1.169 373 H CB -0.154 29.618 29.762 0.017 0.000 1.417 373 H HN -0.010 nan 8.280 nan 0.000 0.567 374 R N -0.281 120.128 120.500 -0.152 0.000 3.066 374 R HA 0.179 4.520 4.340 0.002 0.000 0.143 374 R C 1.057 177.347 176.300 -0.016 0.000 1.187 374 R CA -0.733 55.317 56.100 -0.083 0.000 0.722 374 R CB -0.815 29.448 30.300 -0.062 0.000 1.366 374 R HN 0.091 nan 8.270 nan 0.000 0.421 375 Y N 1.547 121.871 120.300 0.040 0.000 2.421 375 Y HA -0.115 4.436 4.550 0.002 0.000 0.292 375 Y C 0.752 176.686 175.900 0.057 0.000 1.136 375 Y CA 1.169 59.311 58.100 0.070 0.000 1.255 375 Y CB -0.383 38.163 38.460 0.143 0.000 0.991 375 Y HN 0.512 nan 8.280 nan 0.000 0.552 376 N N 0.516 119.315 118.700 0.165 0.000 2.705 376 N HA -0.231 4.511 4.740 0.002 0.000 0.255 376 N C 0.355 175.954 175.510 0.148 0.000 1.008 376 N CA 0.805 53.929 53.050 0.123 0.000 0.742 376 N CB -1.351 37.190 38.487 0.090 0.000 0.906 376 N HN 0.651 nan 8.380 nan 0.000 0.541 377 I N -3.601 117.072 120.570 0.171 0.000 3.793 377 I HA 0.081 4.252 4.170 0.002 0.000 0.315 377 I C 1.490 177.716 176.117 0.181 0.000 1.275 377 I CA -0.392 61.010 61.300 0.171 0.000 1.214 377 I CB -0.078 38.030 38.000 0.180 0.000 1.018 377 I HN 0.075 nan 8.210 nan 0.000 0.439 378 L N 1.788 123.125 121.223 0.188 0.000 1.971 378 L HA -0.234 4.107 4.340 0.002 0.000 0.215 378 L C 2.593 179.683 176.870 0.367 0.000 1.072 378 L CA 2.152 57.140 54.840 0.247 0.000 0.758 378 L CB -1.037 41.131 42.059 0.183 0.000 0.889 378 L HN 0.464 nan 8.230 nan 0.000 0.433 379 E N -1.049 119.367 120.200 0.359 0.000 2.085 379 E HA -0.237 4.114 4.350 0.002 0.000 0.194 379 E C 1.783 178.431 176.600 0.080 0.000 0.994 379 E CA 1.378 57.914 56.400 0.227 0.000 0.801 379 E CB 0.057 29.834 29.700 0.128 0.000 0.743 379 E HN 0.483 nan 8.360 nan 0.000 0.453 380 D N -0.302 120.150 120.400 0.088 0.000 2.097 380 D HA -0.145 4.496 4.640 0.002 0.000 0.195 380 D C 2.012 178.332 176.300 0.032 0.000 0.989 380 D CA 1.091 55.111 54.000 0.034 0.000 0.827 380 D CB -0.193 40.636 40.800 0.049 0.000 0.966 380 D HN 0.111 nan 8.370 nan 0.000 0.456 381 V N 1.367 121.362 119.914 0.134 0.000 2.515 381 V HA -0.189 3.932 4.120 0.002 0.000 0.250 381 V C 2.489 178.684 176.094 0.168 0.000 1.058 381 V CA 1.583 64.017 62.300 0.223 0.000 1.064 381 V CB -0.702 31.341 31.823 0.367 0.000 0.675 381 V HN 0.162 nan 8.190 nan 0.000 0.461 382 A N -0.198 122.724 122.820 0.171 0.000 1.898 382 A HA -0.144 4.177 4.320 0.002 0.000 0.216 382 A C 2.398 179.954 177.584 -0.047 0.000 1.181 382 A CA 1.979 54.103 52.037 0.145 0.000 0.620 382 A CB -0.636 18.512 19.000 0.246 0.000 0.819 382 A HN 0.322 nan 8.150 nan 0.000 0.442 383 V N -0.870 118.969 119.914 -0.125 0.000 2.427 383 V HA -0.288 3.833 4.120 0.002 0.000 0.248 383 V C 2.581 178.513 176.094 -0.270 0.000 1.051 383 V CA 1.962 64.147 62.300 -0.192 0.000 1.048 383 V CB -0.881 30.835 31.823 -0.178 0.000 0.666 383 V HN 0.711 nan 8.190 nan 0.000 0.456 384 C N -0.557 118.517 119.300 -0.378 0.000 2.419 384 C HA -0.099 4.362 4.460 0.002 0.000 0.281 384 C C 2.526 177.002 174.990 -0.856 0.000 1.336 384 C CA 0.899 59.425 59.018 -0.820 0.000 1.770 384 C CB -1.020 25.938 27.740 -1.303 0.000 1.929 384 C HN 0.524 nan 8.230 nan 0.000 0.509 385 M N 0.031 119.420 119.600 -0.353 0.000 2.495 385 M HA 0.057 4.539 4.480 0.002 0.000 0.237 385 M C 0.414 176.675 176.300 -0.065 0.000 1.131 385 M CA 0.561 55.832 55.300 -0.048 0.000 1.032 385 M CB -0.240 32.457 32.600 0.161 0.000 1.513 385 M HN 0.191 nan 8.290 nan 0.000 0.488 386 D N 1.954 122.265 120.400 -0.148 0.000 2.697 386 D HA -0.170 4.471 4.640 0.002 0.000 0.238 386 D C -1.043 175.217 176.300 -0.066 0.000 1.152 386 D CA 0.578 54.507 54.000 -0.117 0.000 0.666 386 D CB -0.881 39.858 40.800 -0.101 0.000 1.037 386 D HN 0.308 nan 8.370 nan 0.000 0.423 387 L N 0.049 121.235 121.223 -0.062 0.000 2.387 387 L HA 0.376 4.717 4.340 0.002 0.000 0.266 387 L C 1.009 177.814 176.870 -0.107 0.000 1.059 387 L CA -0.916 53.912 54.840 -0.019 0.000 0.801 387 L CB 0.783 42.894 42.059 0.088 0.000 1.223 387 L HN 0.010 nan 8.230 nan 0.000 0.456 388 D N 0.651 121.012 120.400 -0.065 0.000 2.435 388 D HA 0.011 4.652 4.640 0.002 0.000 0.230 388 D C 0.905 177.029 176.300 -0.292 0.000 1.215 388 D CA -0.132 53.796 54.000 -0.120 0.000 0.947 388 D CB 0.847 41.633 40.800 -0.024 0.000 1.048 388 D HN 0.604 nan 8.370 nan 0.000 0.512 389 T N 0.741 114.956 114.554 -0.565 0.000 3.252 389 T HA 0.088 4.439 4.350 0.002 0.000 0.250 389 T C 1.506 175.915 174.700 -0.486 0.000 1.123 389 T CA -0.003 61.428 62.100 -1.115 0.000 1.006 389 T CB 0.044 68.198 68.868 -1.189 0.000 0.992 389 T HN 0.256 nan 8.240 nan 0.000 0.547 390 R N 1.463 121.831 120.500 -0.220 0.000 2.119 390 R HA 0.096 4.437 4.340 0.002 0.000 0.222 390 R C 0.830 177.149 176.300 0.032 0.000 1.088 390 R CA 1.151 57.206 56.100 -0.075 0.000 0.984 390 R CB -0.096 30.172 30.300 -0.053 0.000 0.884 390 R HN 0.610 nan 8.270 nan 0.000 0.447 391 T N -3.277 111.338 114.554 0.100 0.000 2.903 391 T HA 0.180 4.531 4.350 0.002 0.000 0.299 391 T C 0.933 175.818 174.700 0.308 0.000 1.093 391 T CA -0.671 61.529 62.100 0.167 0.000 1.002 391 T CB 2.047 70.978 68.868 0.104 0.000 1.127 391 T HN 0.085 nan 8.240 nan 0.000 0.488 392 T N -0.934 113.759 114.554 0.231 0.000 2.904 392 T HA -0.107 4.244 4.350 0.002 0.000 0.267 392 T C 2.147 176.904 174.700 0.096 0.000 1.059 392 T CA 1.301 63.494 62.100 0.155 0.000 1.137 392 T CB -0.944 67.959 68.868 0.059 0.000 0.879 392 T HN 0.827 nan 8.240 nan 0.000 0.467 393 S N 2.387 118.143 115.700 0.094 0.000 2.500 393 S HA -0.116 4.355 4.470 0.002 0.000 0.239 393 S C 2.136 176.785 174.600 0.082 0.000 0.989 393 S CA 1.027 59.266 58.200 0.066 0.000 0.951 393 S CB -0.979 62.253 63.200 0.054 0.000 0.759 393 S HN 0.776 nan 8.310 nan 0.000 0.523 394 S N 1.626 117.411 115.700 0.141 0.000 2.522 394 S HA 0.230 4.701 4.470 0.002 0.000 0.227 394 S C 0.982 175.666 174.600 0.141 0.000 0.986 394 S CA 0.289 58.579 58.200 0.150 0.000 0.929 394 S CB -0.957 62.363 63.200 0.200 0.000 0.769 394 S HN 0.643 nan 8.310 nan 0.000 0.529 395 L N 0.640 121.916 121.223 0.088 0.000 3.865 395 L HA -0.177 4.164 4.340 0.002 0.000 0.408 395 L C 1.654 178.537 176.870 0.022 0.000 1.209 395 L CA 0.726 55.559 54.840 -0.011 0.000 0.940 395 L CB -2.580 39.481 42.059 0.004 0.000 1.971 395 L HN 0.739 nan 8.230 nan 0.000 0.899 396 W N 0.160 121.473 121.300 0.021 0.000 2.363 396 W HA -0.154 4.507 4.660 0.001 0.000 0.296 396 W C 1.740 178.279 176.519 0.033 0.000 1.212 396 W CA 1.359 58.719 57.345 0.027 0.000 1.260 396 W CB -0.734 28.738 29.460 0.021 0.000 1.131 396 W HN 0.277 nan 8.180 nan 0.000 0.530 397 K N 1.092 121.025 120.400 -0.778 0.000 2.026 397 K HA -0.171 4.151 4.320 0.002 0.000 0.208 397 K C 1.549 177.996 176.600 -0.255 0.000 1.048 397 K CA 2.403 58.257 56.287 -0.722 0.000 0.929 397 K CB -0.403 31.517 32.500 -0.967 0.000 0.713 397 K HN 0.047 nan 8.250 nan 0.000 0.439 398 D N 0.698 120.977 120.400 -0.202 0.000 2.117 398 D HA -0.132 4.509 4.640 0.002 0.000 0.197 398 D C 1.701 177.991 176.300 -0.017 0.000 0.987 398 D CA 1.240 55.184 54.000 -0.093 0.000 0.829 398 D CB 0.014 40.770 40.800 -0.074 0.000 0.961 398 D HN 0.123 nan 8.370 nan 0.000 0.460 399 K N 0.439 120.856 120.400 0.027 0.000 2.026 399 K HA -0.047 4.274 4.320 0.002 0.000 0.208 399 K C 2.221 178.888 176.600 0.111 0.000 1.048 399 K CA 1.185 57.520 56.287 0.081 0.000 0.929 399 K CB -0.179 32.392 32.500 0.119 0.000 0.713 399 K HN 0.097 nan 8.250 nan 0.000 0.439 400 A N 1.537 124.446 122.820 0.148 0.000 1.902 400 A HA -0.110 4.211 4.320 0.002 0.000 0.217 400 A C 2.390 180.057 177.584 0.138 0.000 1.181 400 A CA 1.803 53.956 52.037 0.194 0.000 0.623 400 A CB -0.744 18.415 19.000 0.265 0.000 0.818 400 A HN 0.337 nan 8.150 nan 0.000 0.443 401 A N -0.459 122.401 122.820 0.067 0.000 1.892 401 A HA -0.092 4.229 4.320 0.002 0.000 0.218 401 A C 2.240 179.837 177.584 0.021 0.000 1.188 401 A CA 2.031 54.081 52.037 0.023 0.000 0.631 401 A CB -1.077 17.899 19.000 -0.040 0.000 0.822 401 A HN 0.440 nan 8.150 nan 0.000 0.447 402 V N 0.272 120.203 119.914 0.029 0.000 2.343 402 V HA -0.212 3.909 4.120 0.002 0.000 0.247 402 V C 2.540 178.661 176.094 0.045 0.000 1.051 402 V CA 2.143 64.465 62.300 0.036 0.000 1.036 402 V CB -0.715 31.137 31.823 0.049 0.000 0.654 402 V HN 0.527 nan 8.190 nan 0.000 0.451 403 E N -0.107 120.140 120.200 0.079 0.000 2.150 403 E HA -0.111 4.240 4.350 0.002 0.000 0.193 403 E C 2.121 178.721 176.600 0.000 0.000 0.985 403 E CA 1.113 57.571 56.400 0.097 0.000 0.814 403 E CB -0.246 29.523 29.700 0.116 0.000 0.752 403 E HN 0.588 nan 8.360 nan 0.000 0.466 404 I N 1.218 121.814 120.570 0.044 0.000 2.252 404 I HA -0.269 3.902 4.170 0.002 0.000 0.245 404 I C 1.680 177.765 176.117 -0.054 0.000 1.102 404 I CA 1.031 62.353 61.300 0.036 0.000 1.385 404 I CB -0.286 37.809 38.000 0.159 0.000 1.064 404 I HN 0.032 nan 8.210 nan 0.000 0.414 405 N N 0.594 119.265 118.700 -0.047 0.000 2.244 405 N HA -0.162 4.579 4.740 0.002 0.000 0.183 405 N C 1.655 177.120 175.510 -0.074 0.000 1.016 405 N CA 0.801 53.810 53.050 -0.068 0.000 0.866 405 N CB -0.150 38.310 38.487 -0.045 0.000 0.980 405 N HN 0.159 nan 8.380 nan 0.000 0.430 406 L N 0.692 121.861 121.223 -0.090 0.000 2.027 406 L HA 0.030 4.371 4.340 0.002 0.000 0.206 406 L C 2.025 178.755 176.870 -0.233 0.000 1.074 406 L CA 1.347 56.099 54.840 -0.148 0.000 0.745 406 L CB -0.866 41.084 42.059 -0.183 0.000 0.898 406 L HN 0.148 nan 8.230 nan 0.000 0.433 407 A N -1.149 121.468 122.820 -0.338 0.000 1.908 407 A HA -0.182 4.139 4.320 0.002 0.000 0.218 407 A C 2.270 179.793 177.584 -0.103 0.000 1.181 407 A CA 2.123 53.932 52.037 -0.380 0.000 0.627 407 A CB -1.138 17.362 19.000 -0.833 0.000 0.818 407 A HN 0.312 nan 8.150 nan 0.000 0.445 408 V N -0.080 119.793 119.914 -0.070 0.000 2.261 408 V HA -0.269 3.853 4.120 0.002 0.000 0.246 408 V C 2.583 178.705 176.094 0.046 0.000 1.047 408 V CA 2.049 64.354 62.300 0.009 0.000 1.015 408 V CB -0.782 30.966 31.823 -0.125 0.000 0.642 408 V HN 0.577 nan 8.190 nan 0.000 0.446 409 L N -0.627 120.582 121.223 -0.023 0.000 2.017 409 L HA -0.231 4.110 4.340 0.002 0.000 0.208 409 L C 2.615 179.515 176.870 0.050 0.000 1.073 409 L CA 2.163 57.003 54.840 0.002 0.000 0.745 409 L CB -0.839 41.211 42.059 -0.016 0.000 0.894 409 L HN 0.474 nan 8.230 nan 0.000 0.432 410 H N -0.116 118.912 119.070 -0.070 0.000 2.267 410 H HA -0.172 4.385 4.556 0.002 0.000 0.297 410 H C 2.371 177.686 175.328 -0.021 0.000 1.080 410 H CA 2.115 58.112 56.048 -0.086 0.000 1.278 410 H CB -0.174 29.472 29.762 -0.193 0.000 1.365 410 H HN 0.164 nan 8.280 nan 0.000 0.489 411 S N -0.306 115.332 115.700 -0.104 0.000 2.353 411 S HA -0.173 4.298 4.470 0.002 0.000 0.222 411 S C 2.147 176.710 174.600 -0.061 0.000 1.035 411 S CA 1.500 59.633 58.200 -0.112 0.000 1.025 411 S CB -0.714 62.516 63.200 0.050 0.000 0.902 411 S HN 0.400 nan 8.310 nan 0.000 0.440 412 F N 1.785 121.674 119.950 -0.101 0.000 2.171 412 F HA -0.154 4.374 4.527 0.002 0.000 0.300 412 F C 2.804 178.550 175.800 -0.091 0.000 1.090 412 F CA 1.181 59.143 58.000 -0.064 0.000 1.293 412 F CB -0.299 38.688 39.000 -0.022 0.000 1.013 412 F HN 0.218 nan 8.300 nan 0.000 0.486 413 Q N -0.444 119.389 119.800 0.056 0.000 2.119 413 Q HA -0.200 4.141 4.340 0.002 0.000 0.201 413 Q C 2.131 178.069 176.000 -0.103 0.000 0.972 413 Q CA 1.163 56.951 55.803 -0.026 0.000 0.847 413 Q CB -0.277 28.440 28.738 -0.035 0.000 0.903 413 Q HN 0.346 nan 8.270 nan 0.000 0.433 414 L N 0.204 121.305 121.223 -0.203 0.000 2.027 414 L HA -0.054 4.287 4.340 0.002 0.000 0.206 414 L C 1.918 178.700 176.870 -0.147 0.000 1.074 414 L CA 1.817 56.524 54.840 -0.221 0.000 0.745 414 L CB -0.550 41.294 42.059 -0.358 0.000 0.898 414 L HN 0.111 nan 8.230 nan 0.000 0.433 415 A N -1.235 121.492 122.820 -0.155 0.000 2.235 415 A HA -0.037 4.284 4.320 0.002 0.000 0.208 415 A C 0.907 178.424 177.584 -0.110 0.000 1.172 415 A CA 0.169 52.118 52.037 -0.147 0.000 0.786 415 A CB -0.670 18.196 19.000 -0.222 0.000 0.804 415 A HN 0.472 nan 8.150 nan 0.000 0.479 416 K N -0.983 119.367 120.400 -0.082 0.000 3.278 416 K HA -0.135 4.186 4.320 0.002 0.000 0.270 416 K C -0.904 175.671 176.600 -0.041 0.000 0.955 416 K CA 0.657 56.911 56.287 -0.055 0.000 0.723 416 K CB -1.897 30.570 32.500 -0.055 0.000 1.382 416 K HN 0.240 nan 8.250 nan 0.000 0.461 417 V N 1.085 120.993 119.914 -0.011 0.000 2.487 417 V HA 0.142 4.263 4.120 0.002 0.000 0.298 417 V C 0.634 176.828 176.094 0.167 0.000 1.028 417 V CA -0.790 61.541 62.300 0.052 0.000 0.860 417 V CB 2.083 33.888 31.823 -0.030 0.000 0.991 417 V HN 0.316 nan 8.190 nan 0.000 0.427 418 T N 6.232 120.832 114.554 0.076 0.000 2.905 418 T HA 0.364 4.715 4.350 0.002 0.000 0.299 418 T C -0.257 174.498 174.700 0.092 0.000 1.024 418 T CA 1.006 63.071 62.100 -0.058 0.000 1.151 418 T CB 0.003 68.683 68.868 -0.314 0.000 0.987 418 T HN 0.562 nan 8.240 nan 0.000 0.535 419 I N 2.442 123.007 120.570 -0.008 0.000 2.882 419 I HA 0.583 4.754 4.170 0.002 0.000 0.298 419 I C -1.582 174.559 176.117 0.041 0.000 1.462 419 I CA -0.898 60.433 61.300 0.052 0.000 1.000 419 I CB 1.885 39.831 38.000 -0.089 0.000 1.340 419 I HN 0.450 nan 8.210 nan 0.000 0.462 420 V N 5.390 125.386 119.914 0.137 0.000 2.588 420 V HA 0.513 4.634 4.120 0.002 0.000 0.304 420 V C -1.129 175.014 176.094 0.081 0.000 1.042 420 V CA -0.264 62.116 62.300 0.134 0.000 0.877 420 V CB 2.160 34.151 31.823 0.281 0.000 0.996 420 V HN 0.870 nan 8.190 nan 0.000 0.425 421 D N 4.003 124.427 120.400 0.039 0.000 2.358 421 D HA 0.181 4.822 4.640 0.002 0.000 0.244 421 D C 1.276 177.562 176.300 -0.022 0.000 1.163 421 D CA 0.158 54.161 54.000 0.004 0.000 0.945 421 D CB 0.464 41.232 40.800 -0.053 0.000 1.152 421 D HN 0.735 nan 8.370 nan 0.000 0.451 422 H N -0.192 118.802 119.070 -0.127 0.000 2.491 422 H HA -0.128 4.429 4.556 0.002 0.000 0.290 422 H C 0.868 176.073 175.328 -0.205 0.000 1.050 422 H CA 1.231 57.165 56.048 -0.189 0.000 1.309 422 H CB -0.466 29.132 29.762 -0.274 0.000 1.392 422 H HN 0.516 nan 8.280 nan 0.000 0.554 423 H N 1.108 119.988 119.070 -0.316 0.000 2.343 423 H HA 0.179 4.736 4.556 0.002 0.000 0.303 423 H C 2.548 177.854 175.328 -0.036 0.000 1.068 423 H CA 1.241 57.197 56.048 -0.154 0.000 1.359 423 H CB -0.297 29.344 29.762 -0.201 0.000 1.402 423 H HN 0.490 nan 8.280 nan 0.000 0.515 424 A N 1.528 124.396 122.820 0.080 0.000 1.902 424 A HA -0.117 4.204 4.320 0.002 0.000 0.217 424 A C 2.693 180.343 177.584 0.110 0.000 1.181 424 A CA 1.906 53.995 52.037 0.087 0.000 0.623 424 A CB -0.883 18.159 19.000 0.071 0.000 0.818 424 A HN 0.431 nan 8.150 nan 0.000 0.443 425 A N -0.237 122.646 122.820 0.104 0.000 1.877 425 A HA -0.135 4.186 4.320 0.002 0.000 0.216 425 A C 2.462 180.138 177.584 0.153 0.000 1.186 425 A CA 2.718 54.836 52.037 0.134 0.000 0.620 425 A CB -1.479 17.587 19.000 0.111 0.000 0.822 425 A HN 0.797 nan 8.150 nan 0.000 0.443 426 T N -2.771 111.857 114.554 0.124 0.000 2.867 426 T HA -0.064 4.288 4.350 0.002 0.000 0.268 426 T C 1.667 176.495 174.700 0.213 0.000 1.057 426 T CA 1.335 63.535 62.100 0.165 0.000 1.136 426 T CB -0.665 68.269 68.868 0.110 0.000 0.874 426 T HN 0.055 nan 8.240 nan 0.000 0.466 427 V N 2.787 122.801 119.914 0.167 0.000 2.407 427 V HA -0.161 3.960 4.120 0.002 0.000 0.248 427 V C 3.203 179.388 176.094 0.151 0.000 1.055 427 V CA 2.030 64.420 62.300 0.149 0.000 1.049 427 V CB -0.881 31.012 31.823 0.117 0.000 0.662 427 V HN 0.804 nan 8.190 nan 0.000 0.455 428 S N -0.333 115.467 115.700 0.167 0.000 2.402 428 S HA -0.195 4.277 4.470 0.002 0.000 0.229 428 S C 1.962 176.683 174.600 0.201 0.000 1.021 428 S CA 1.335 59.633 58.200 0.164 0.000 0.974 428 S CB -0.686 62.616 63.200 0.170 0.000 0.800 428 S HN 0.495 nan 8.310 nan 0.000 0.484 429 F N 2.249 122.264 119.950 0.108 0.000 2.186 429 F HA 0.101 4.629 4.527 0.002 0.000 0.299 429 F C 2.264 178.155 175.800 0.151 0.000 1.090 429 F CA 1.141 59.220 58.000 0.132 0.000 1.307 429 F CB -0.336 38.721 39.000 0.094 0.000 1.019 429 F HN 0.102 nan 8.300 nan 0.000 0.489 430 M N 0.023 119.695 119.600 0.120 0.000 2.117 430 M HA -0.189 4.292 4.480 0.002 0.000 0.262 430 M C 2.201 178.479 176.300 -0.036 0.000 1.065 430 M CA 1.523 56.844 55.300 0.034 0.000 1.114 430 M CB -1.226 31.440 32.600 0.110 0.000 1.361 430 M HN 0.068 nan 8.290 nan 0.000 0.408 431 K N -0.299 120.109 120.400 0.013 0.000 2.057 431 K HA -0.205 4.116 4.320 0.002 0.000 0.207 431 K C 2.006 178.586 176.600 -0.034 0.000 1.049 431 K CA 1.734 58.025 56.287 0.007 0.000 0.931 431 K CB -0.557 31.971 32.500 0.047 0.000 0.714 431 K HN 0.350 nan 8.250 nan 0.000 0.440 432 H N 0.083 119.063 119.070 -0.150 0.000 2.352 432 H HA -0.049 4.508 4.556 0.002 0.000 0.299 432 H C 1.677 176.836 175.328 -0.280 0.000 1.097 432 H CA 2.219 58.146 56.048 -0.201 0.000 1.311 432 H CB -0.205 29.400 29.762 -0.261 0.000 1.377 432 H HN 0.178 nan 8.280 nan 0.000 0.504 433 L N -0.328 120.593 121.223 -0.503 0.000 2.042 433 L HA -0.179 4.162 4.340 0.002 0.000 0.210 433 L C 2.320 179.032 176.870 -0.262 0.000 1.076 433 L CA 1.877 56.459 54.840 -0.430 0.000 0.749 433 L CB -0.468 41.408 42.059 -0.304 0.000 0.893 433 L HN 0.385 nan 8.230 nan 0.000 0.432 434 D N -0.199 120.095 120.400 -0.176 0.000 2.117 434 D HA -0.180 4.461 4.640 0.002 0.000 0.198 434 D C 1.946 178.178 176.300 -0.114 0.000 0.982 434 D CA 1.084 55.020 54.000 -0.107 0.000 0.828 434 D CB 0.100 40.865 40.800 -0.059 0.000 0.967 434 D HN 0.145 nan 8.370 nan 0.000 0.464 435 N N 0.492 119.113 118.700 -0.131 0.000 2.104 435 N HA -0.135 4.606 4.740 0.002 0.000 0.190 435 N C 1.565 177.000 175.510 -0.126 0.000 1.024 435 N CA 0.859 53.852 53.050 -0.094 0.000 0.853 435 N CB -0.234 38.225 38.487 -0.047 0.000 1.008 435 N HN 0.337 nan 8.380 nan 0.000 0.424 436 E N 0.486 120.530 120.200 -0.260 0.000 2.208 436 E HA -0.127 4.224 4.350 0.002 0.000 0.193 436 E C 1.852 178.367 176.600 -0.141 0.000 0.988 436 E CA 0.444 56.696 56.400 -0.246 0.000 0.828 436 E CB -0.075 29.366 29.700 -0.432 0.000 0.763 436 E HN 0.330 nan 8.360 nan 0.000 0.478 437 Q N 1.595 121.320 119.800 -0.125 0.000 2.084 437 Q HA -0.122 4.219 4.340 0.002 0.000 0.202 437 Q C 1.774 177.744 176.000 -0.050 0.000 0.978 437 Q CA 1.709 57.470 55.803 -0.069 0.000 0.844 437 Q CB 0.034 28.737 28.738 -0.058 0.000 0.898 437 Q HN 0.117 nan 8.270 nan 0.000 0.426 438 K N -0.718 119.652 120.400 -0.051 0.000 2.057 438 K HA 0.005 4.326 4.320 0.002 0.000 0.206 438 K C 2.032 178.616 176.600 -0.027 0.000 1.050 438 K CA 1.081 57.348 56.287 -0.034 0.000 0.935 438 K CB -0.197 32.286 32.500 -0.028 0.000 0.715 438 K HN 0.242 nan 8.250 nan 0.000 0.439 439 A N 1.213 124.017 122.820 -0.027 0.000 1.897 439 A HA -0.059 4.262 4.320 0.002 0.000 0.215 439 A C 1.794 179.370 177.584 -0.014 0.000 1.181 439 A CA 1.170 53.202 52.037 -0.008 0.000 0.620 439 A CB -0.016 18.994 19.000 0.017 0.000 0.821 439 A HN 0.158 nan 8.150 nan 0.000 0.443 440 R N -2.627 117.855 120.500 -0.030 0.000 2.531 440 R HA 0.265 4.606 4.340 0.002 0.000 0.316 440 R C 0.838 177.130 176.300 -0.013 0.000 0.955 440 R CA 0.521 56.609 56.100 -0.020 0.000 1.120 440 R CB 0.732 31.015 30.300 -0.029 0.000 1.361 440 R HN 0.687 nan 8.270 nan 0.000 0.534 441 G N 0.816 109.604 108.800 -0.021 0.000 2.136 441 G HA2 -0.195 3.766 3.960 0.002 0.000 0.242 441 G HA3 -0.195 3.766 3.960 0.002 0.000 0.242 441 G C 0.209 175.119 174.900 0.017 0.000 0.989 441 G CA 0.053 45.145 45.100 -0.013 0.000 0.682 441 G HN 0.717 nan 8.290 nan 0.000 0.522 442 G N -2.413 106.398 108.800 0.017 0.000 2.324 442 G HA2 0.556 4.518 3.960 0.002 0.000 0.293 442 G HA3 0.556 4.518 3.960 0.002 0.000 0.293 442 G C -0.953 173.972 174.900 0.042 0.000 1.297 442 G CA 0.393 45.533 45.100 0.066 0.000 0.853 442 G HN 1.897 nan 8.290 nan 0.000 0.535 443 C N 1.899 121.254 119.300 0.092 0.000 2.928 443 C HA 0.674 5.135 4.460 0.002 0.000 0.396 443 C C -2.615 172.371 174.990 -0.007 0.000 1.052 443 C CA -1.031 57.990 59.018 0.006 0.000 1.251 443 C CB 1.232 28.915 27.740 -0.095 0.000 1.684 443 C HN 0.702 nan 8.230 nan 0.000 0.501 444 P HA 0.438 nan 4.420 nan 0.000 0.271 444 P C -0.686 176.514 177.300 -0.167 0.000 1.226 444 P CA 0.511 63.247 63.100 -0.607 0.000 0.765 444 P CB 1.214 32.258 31.700 -1.094 0.000 0.835 445 A N 2.590 125.380 122.820 -0.051 0.000 2.488 445 A HA 0.423 4.744 4.320 0.002 0.000 0.298 445 A C -1.160 176.473 177.584 0.083 0.000 1.044 445 A CA -0.561 51.530 52.037 0.091 0.000 0.693 445 A CB 1.331 20.508 19.000 0.295 0.000 1.272 445 A HN 0.445 nan 8.150 nan 0.000 0.402 446 D N 1.862 122.298 120.400 0.061 0.000 2.443 446 D HA 0.154 4.795 4.640 0.002 0.000 0.221 446 D C 0.825 177.246 176.300 0.202 0.000 1.097 446 D CA -0.500 53.565 54.000 0.108 0.000 0.865 446 D CB 0.343 41.145 40.800 0.003 0.000 1.034 446 D HN 0.578 nan 8.370 nan 0.000 0.511 447 W N 4.314 125.648 121.300 0.056 0.000 2.304 447 W HA -0.311 4.350 4.660 0.002 0.000 0.315 447 W C 1.945 178.492 176.519 0.048 0.000 1.233 447 W CA 2.475 59.840 57.345 0.034 0.000 1.261 447 W CB -0.033 29.422 29.460 -0.007 0.000 1.150 447 W HN 0.560 nan 8.180 nan 0.000 0.494 448 A N -1.437 121.652 122.820 0.449 0.000 2.076 448 A HA -0.190 4.131 4.320 0.002 0.000 0.220 448 A C 1.434 179.084 177.584 0.110 0.000 1.160 448 A CA 1.613 53.835 52.037 0.309 0.000 0.653 448 A CB -1.167 18.062 19.000 0.383 0.000 0.801 448 A HN 0.545 nan 8.150 nan 0.000 0.455 449 W N -1.091 120.166 121.300 -0.072 0.000 2.683 449 W HA 0.226 4.887 4.660 0.002 0.000 0.267 449 W C 1.838 178.235 176.519 -0.203 0.000 1.243 449 W CA -0.169 57.113 57.345 -0.105 0.000 1.380 449 W CB -0.048 29.379 29.460 -0.054 0.000 1.063 449 W HN 0.119 nan 8.180 nan 0.000 0.599 450 I N -0.062 120.456 120.570 -0.086 0.000 2.353 450 I HA -0.077 4.094 4.170 0.002 0.000 0.248 450 I C 0.624 176.535 176.117 -0.343 0.000 1.119 450 I CA 0.848 61.969 61.300 -0.298 0.000 1.417 450 I CB -1.443 36.308 38.000 -0.415 0.000 1.078 450 I HN -0.415 nan 8.210 nan 0.000 0.421 451 V N 3.959 123.584 119.914 -0.482 0.000 2.479 451 V HA 0.082 4.203 4.120 0.002 0.000 0.281 451 V C -1.880 174.028 176.094 -0.310 0.000 1.031 451 V CA -1.069 60.937 62.300 -0.490 0.000 1.038 451 V CB 0.237 31.514 31.823 -0.910 0.000 0.981 451 V HN 0.122 nan 8.190 nan 0.000 0.478 452 P HA 0.094 nan 4.420 nan 0.000 0.268 452 P C -1.773 175.387 177.300 -0.233 0.000 1.208 452 P CA -0.990 61.975 63.100 -0.225 0.000 0.777 452 P CB 0.057 31.627 31.700 -0.217 0.000 0.875 453 P HA -0.007 nan 4.420 nan 0.000 0.237 453 P C 0.124 177.304 177.300 -0.199 0.000 1.178 453 P CA 1.120 64.091 63.100 -0.215 0.000 0.766 453 P CB 0.004 31.571 31.700 -0.221 0.000 0.876 454 I N -6.691 113.723 120.570 -0.259 0.000 2.934 454 I HA 0.455 4.626 4.170 0.002 0.000 0.306 454 I C -0.015 175.986 176.117 -0.193 0.000 1.110 454 I CA -1.312 59.857 61.300 -0.218 0.000 1.019 454 I CB 1.867 39.718 38.000 -0.249 0.000 1.227 454 I HN -0.416 nan 8.210 nan 0.000 0.434 455 S N 1.966 117.610 115.700 -0.093 0.000 3.521 455 S HA -0.203 4.269 4.470 0.002 0.000 0.362 455 S C 1.381 175.960 174.600 -0.035 0.000 1.044 455 S CA 0.796 58.984 58.200 -0.019 0.000 1.091 455 S CB -1.719 61.549 63.200 0.113 0.000 0.908 455 S HN 1.253 nan 8.310 nan 0.000 0.473 456 G N 2.327 111.082 108.800 -0.074 0.000 2.631 456 G HA2 -0.328 3.633 3.960 0.002 0.000 0.219 456 G HA3 -0.328 3.633 3.960 0.002 0.000 0.219 456 G C 1.450 176.263 174.900 -0.145 0.000 1.214 456 G CA 1.528 46.606 45.100 -0.037 0.000 0.785 456 G HN 1.278 nan 8.290 nan 0.000 0.596 457 S N 0.313 115.673 115.700 -0.567 0.000 2.555 457 S HA 0.180 4.651 4.470 0.002 0.000 0.230 457 S C 2.053 176.571 174.600 -0.137 0.000 0.978 457 S CA 0.521 58.212 58.200 -0.847 0.000 0.934 457 S CB -0.184 62.268 63.200 -1.246 0.000 0.766 457 S HN 0.327 nan 8.310 nan 0.000 0.533 458 L N 2.015 123.226 121.223 -0.019 0.000 2.554 458 L HA 0.142 4.483 4.340 0.002 0.000 0.226 458 L C 1.208 178.208 176.870 0.216 0.000 1.137 458 L CA 0.450 55.364 54.840 0.123 0.000 0.863 458 L CB -0.987 41.173 42.059 0.169 0.000 0.985 458 L HN 0.476 nan 8.230 nan 0.000 0.451 459 T N -4.298 110.366 114.554 0.184 0.000 2.925 459 T HA 0.320 4.671 4.350 0.002 0.000 0.285 459 T C -1.664 173.189 174.700 0.254 0.000 1.021 459 T CA -2.030 60.199 62.100 0.215 0.000 1.042 459 T CB 1.998 70.946 68.868 0.132 0.000 1.037 459 T HN -0.203 nan 8.240 nan 0.000 0.481 460 P HA -0.102 nan 4.420 nan 0.000 0.218 460 P C 1.785 179.273 177.300 0.314 0.000 1.149 460 P CA 1.109 64.401 63.100 0.320 0.000 0.817 460 P CB -0.347 31.494 31.700 0.234 0.000 0.785 461 V N -3.823 116.224 119.914 0.222 0.000 2.626 461 V HA -0.177 3.945 4.120 0.002 0.000 0.252 461 V C 2.390 178.565 176.094 0.135 0.000 1.067 461 V CA 1.127 63.533 62.300 0.176 0.000 1.081 461 V CB -2.246 29.618 31.823 0.068 0.000 0.686 461 V HN -0.111 nan 8.190 nan 0.000 0.468 462 F N 1.651 121.548 119.950 -0.088 0.000 2.161 462 F HA -0.154 4.374 4.527 0.002 0.000 0.300 462 F C 2.393 178.273 175.800 0.134 0.000 1.089 462 F CA 2.080 60.026 58.000 -0.089 0.000 1.282 462 F CB -0.157 38.650 39.000 -0.322 0.000 1.010 462 F HN 0.278 nan 8.300 nan 0.000 0.485 463 H N -0.850 118.576 119.070 0.594 0.000 2.526 463 H HA 0.138 4.695 4.556 0.002 0.000 0.274 463 H C 0.105 175.697 175.328 0.439 0.000 0.999 463 H CA 0.144 56.494 56.048 0.503 0.000 1.157 463 H CB -0.208 29.814 29.762 0.432 0.000 1.407 463 H HN 0.262 nan 8.280 nan 0.000 0.568 464 Q N 1.843 121.931 119.800 0.479 0.000 2.325 464 Q HA 0.186 4.527 4.340 0.002 0.000 0.262 464 Q C -0.613 175.628 176.000 0.403 0.000 0.968 464 Q CA -0.479 55.560 55.803 0.395 0.000 0.877 464 Q CB 0.979 29.913 28.738 0.326 0.000 1.253 464 Q HN 0.223 nan 8.270 nan 0.000 0.448 465 E N 3.445 123.829 120.200 0.307 0.000 2.383 465 E HA 0.306 4.657 4.350 0.002 0.000 0.264 465 E C -0.470 176.265 176.600 0.225 0.000 1.050 465 E CA 0.221 56.749 56.400 0.214 0.000 0.896 465 E CB 0.875 30.684 29.700 0.182 0.000 0.982 465 E HN 0.597 nan 8.360 nan 0.000 0.424 466 M N 1.290 121.019 119.600 0.215 0.000 2.550 466 M HA 0.408 4.889 4.480 0.002 0.000 0.292 466 M C -1.186 175.222 176.300 0.180 0.000 1.221 466 M CA -1.051 54.386 55.300 0.228 0.000 0.873 466 M CB 2.365 35.154 32.600 0.315 0.000 1.727 466 M HN 0.154 nan 8.290 nan 0.000 0.459 467 V N 1.695 121.728 119.914 0.198 0.000 2.459 467 V HA 0.496 4.617 4.120 0.002 0.000 0.295 467 V C -0.752 175.471 176.094 0.214 0.000 1.029 467 V CA -0.714 61.732 62.300 0.243 0.000 0.874 467 V CB 1.749 33.773 31.823 0.336 0.000 0.985 467 V HN 0.813 nan 8.190 nan 0.000 0.438 468 N N 3.614 122.427 118.700 0.190 0.000 2.342 468 N HA 0.693 5.434 4.740 0.002 0.000 0.293 468 N C -1.248 174.347 175.510 0.142 0.000 1.026 468 N CA -0.430 52.639 53.050 0.031 0.000 0.857 468 N CB 1.489 39.999 38.487 0.038 0.000 1.256 468 N HN 0.674 nan 8.380 nan 0.000 0.484 469 Y N 0.109 120.425 120.300 0.026 0.000 2.713 469 Y HA 0.531 5.083 4.550 0.002 0.000 0.335 469 Y C -1.158 174.744 175.900 0.002 0.000 1.222 469 Y CA -1.229 56.880 58.100 0.014 0.000 1.061 469 Y CB 0.793 39.265 38.460 0.020 0.000 1.314 469 Y HN 0.207 nan 8.280 nan 0.000 0.453 470 I N 3.526 124.192 120.570 0.160 0.000 2.304 470 I HA 0.370 4.542 4.170 0.002 0.000 0.291 470 I C -0.666 175.519 176.117 0.113 0.000 1.018 470 I CA -0.385 60.955 61.300 0.066 0.000 1.260 470 I CB 0.833 38.855 38.000 0.037 0.000 1.390 470 I HN 0.407 nan 8.210 nan 0.000 0.475 471 L N 4.931 126.191 121.223 0.061 0.000 2.334 471 L HA 0.557 4.898 4.340 0.002 0.000 0.272 471 L C 0.094 176.969 176.870 0.009 0.000 1.020 471 L CA -0.515 54.366 54.840 0.068 0.000 0.812 471 L CB 1.983 44.081 42.059 0.065 0.000 1.264 471 L HN 0.501 nan 8.230 nan 0.000 0.439 472 S N 1.226 116.941 115.700 0.024 0.000 2.513 472 S HA 0.611 5.082 4.470 0.002 0.000 0.299 472 S C -2.570 172.052 174.600 0.036 0.000 1.087 472 S CA -1.447 56.755 58.200 0.004 0.000 1.012 472 S CB 1.834 65.051 63.200 0.028 0.000 1.044 472 S HN 0.240 nan 8.310 nan 0.000 0.485 473 P HA 0.338 nan 4.420 nan 0.000 0.266 473 P C -1.344 175.838 177.300 -0.196 0.000 1.193 473 P CA 0.047 63.067 63.100 -0.134 0.000 0.770 473 P CB 0.485 32.066 31.700 -0.198 0.000 0.836 474 A N 2.186 124.857 122.820 -0.249 0.000 2.587 474 A HA 0.713 5.034 4.320 0.002 0.000 0.293 474 A C -1.475 175.912 177.584 -0.329 0.000 1.087 474 A CA -0.534 51.357 52.037 -0.243 0.000 0.692 474 A CB 0.920 19.849 19.000 -0.119 0.000 1.291 474 A HN 0.362 nan 8.150 nan 0.000 0.407 475 F N 1.151 121.010 119.950 -0.152 0.000 2.421 475 F HA 0.698 5.226 4.527 0.002 0.000 0.337 475 F C 1.005 176.685 175.800 -0.201 0.000 1.105 475 F CA 0.017 57.922 58.000 -0.159 0.000 1.049 475 F CB 1.748 40.611 39.000 -0.228 0.000 1.139 475 F HN 0.788 nan 8.300 nan 0.000 0.479 476 R N 1.581 122.091 120.500 0.016 0.000 2.799 476 R HA 0.528 4.870 4.340 0.002 0.000 0.270 476 R C -1.960 174.259 176.300 -0.134 0.000 1.010 476 R CA -0.932 55.078 56.100 -0.151 0.000 0.916 476 R CB 1.114 31.374 30.300 -0.067 0.000 1.228 476 R HN 0.433 nan 8.270 nan 0.000 0.469 477 Y N 0.752 121.073 120.300 0.034 0.000 2.300 477 Y HA 0.225 4.776 4.550 0.002 0.000 0.328 477 Y C 0.390 176.288 175.900 -0.003 0.000 1.270 477 Y CA -0.043 58.066 58.100 0.015 0.000 1.352 477 Y CB 0.939 39.393 38.460 -0.009 0.000 1.286 477 Y HN 0.620 nan 8.280 nan 0.000 0.536 478 Q N 0.431 120.322 119.800 0.151 0.000 2.462 478 Q HA 0.626 4.967 4.340 0.002 0.000 0.285 478 Q C -3.073 172.898 176.000 -0.048 0.000 1.035 478 Q CA -2.429 53.396 55.803 0.037 0.000 0.799 478 Q CB 1.559 30.311 28.738 0.024 0.000 1.452 478 Q HN 0.312 nan 8.270 nan 0.000 0.404 479 P HA 0.050 nan 4.420 nan 0.000 0.267 479 P C -0.979 176.114 177.300 -0.346 0.000 1.200 479 P CA 0.068 63.044 63.100 -0.206 0.000 0.772 479 P CB 0.363 31.954 31.700 -0.181 0.000 0.855 480 D N 3.413 123.474 120.400 -0.565 0.000 2.390 480 D HA 0.018 4.659 4.640 0.002 0.000 0.249 480 D C -1.215 174.463 176.300 -1.037 0.000 1.144 480 D CA -0.970 52.407 54.000 -1.038 0.000 0.880 480 D CB 0.476 40.249 40.800 -1.713 0.000 1.182 480 D HN 0.300 nan 8.370 nan 0.000 0.451 481 P HA -0.043 nan 4.420 nan 0.000 0.250 481 P C -0.391 176.579 177.300 -0.549 0.000 1.239 481 P CA 0.474 63.191 63.100 -0.640 0.000 0.756 481 P CB -0.226 31.142 31.700 -0.554 0.000 1.013 482 W N 0.000 120.966 121.300 -0.556 0.000 2.388 482 W HA 0.000 4.661 4.660 0.002 0.000 0.303 482 W CA 0.000 57.141 57.345 -0.340 0.000 1.226 482 W CB 0.000 29.195 29.460 -0.441 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535