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 3nli_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 YMSTEIGTRD 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 0.000 176.317 176.600 -0.472 0.000 0.988 69 K CA 0.000 56.063 56.287 -0.373 0.000 0.838 69 K CB 0.000 32.180 32.500 -0.533 0.000 1.064 70 F N 3.604 123.564 119.950 0.017 0.000 2.375 70 F HA 0.422 4.950 4.527 0.002 0.000 0.361 70 F C -2.318 173.570 175.800 0.146 0.000 1.117 70 F CA -2.572 55.461 58.000 0.055 0.000 1.037 70 F CB 1.020 40.045 39.000 0.041 0.000 1.192 70 F HN -0.117 nan 8.300 nan 0.000 0.452 71 P HA 0.135 nan 4.420 nan 0.000 0.271 71 P C -0.264 177.150 177.300 0.190 0.000 1.216 71 P CA -0.431 62.787 63.100 0.197 0.000 0.771 71 P CB 0.654 32.430 31.700 0.127 0.000 0.864 72 R N 2.431 122.985 120.500 0.091 0.000 2.389 72 R HA 0.353 4.694 4.340 0.002 0.000 0.295 72 R C -1.085 175.118 176.300 -0.161 0.000 1.075 72 R CA -0.302 55.642 56.100 -0.260 0.000 1.005 72 R CB 0.299 30.485 30.300 -0.189 0.000 0.987 72 R HN 0.244 nan 8.270 nan 0.000 0.452 73 V N 5.235 125.008 119.914 -0.235 0.000 2.407 73 V HA 0.319 4.440 4.120 0.002 0.000 0.291 73 V C -0.406 175.610 176.094 -0.129 0.000 1.018 73 V CA -0.754 61.489 62.300 -0.094 0.000 0.842 73 V CB 1.387 33.191 31.823 -0.031 0.000 0.996 73 V HN 0.732 nan 8.190 nan 0.000 0.426 74 K N 3.866 124.215 120.400 -0.084 0.000 2.207 74 K HA 0.452 4.773 4.320 0.002 0.000 0.255 74 K C -0.512 176.016 176.600 -0.120 0.000 0.941 74 K CA -0.664 55.494 56.287 -0.215 0.000 0.825 74 K CB 1.436 33.665 32.500 -0.452 0.000 1.119 74 K HN 0.701 nan 8.250 nan 0.000 0.430 75 N N 3.983 122.594 118.700 -0.149 0.000 2.425 75 N HA 0.102 4.843 4.740 0.002 0.000 0.268 75 N C -0.340 175.130 175.510 -0.067 0.000 0.991 75 N CA -0.340 52.721 53.050 0.018 0.000 0.931 75 N CB 0.544 39.066 38.487 0.058 0.000 1.130 75 N HN 0.687 nan 8.380 nan 0.000 0.493 76 W N 2.075 123.456 121.300 0.133 0.000 2.770 76 W HA 0.152 4.813 4.660 0.002 0.000 0.256 76 W C 2.073 178.634 176.519 0.071 0.000 1.291 76 W CA -0.110 57.302 57.345 0.112 0.000 1.396 76 W CB 0.298 29.848 29.460 0.150 0.000 1.114 76 W HN 0.673 nan 8.180 nan 0.000 0.637 77 E N 0.476 120.810 120.200 0.223 0.000 2.076 77 E HA -0.128 4.223 4.350 0.002 0.000 0.190 77 E C 1.702 178.321 176.600 0.031 0.000 0.979 77 E CA 1.117 57.543 56.400 0.043 0.000 0.807 77 E CB -0.174 29.512 29.700 -0.024 0.000 0.761 77 E HN 0.263 nan 8.360 nan 0.000 0.454 78 L N -1.327 119.914 121.223 0.029 0.000 2.556 78 L HA 0.332 4.673 4.340 0.002 0.000 0.226 78 L C 1.533 178.378 176.870 -0.042 0.000 1.089 78 L CA 0.415 55.253 54.840 -0.003 0.000 0.864 78 L CB 0.674 42.736 42.059 0.006 0.000 1.067 78 L HN 0.420 nan 8.230 nan 0.000 0.477 79 G N 0.617 109.362 108.800 -0.091 0.000 2.176 79 G HA2 -0.290 3.671 3.960 0.002 0.000 0.253 79 G HA3 -0.290 3.671 3.960 0.002 0.000 0.253 79 G C 0.355 175.150 174.900 -0.175 0.000 0.979 79 G CA 0.378 45.377 45.100 -0.167 0.000 0.641 79 G HN 0.435 nan 8.290 nan 0.000 0.530 80 S N -0.516 115.104 115.700 -0.132 0.000 2.601 80 S HA 0.785 5.256 4.470 0.002 0.000 0.271 80 S C -0.056 174.452 174.600 -0.153 0.000 1.305 80 S CA -0.546 57.587 58.200 -0.112 0.000 1.022 80 S CB 2.363 65.524 63.200 -0.066 0.000 0.940 80 S HN 0.567 nan 8.310 nan 0.000 0.525 81 I N 1.791 122.273 120.570 -0.147 0.000 2.545 81 I HA 0.490 4.661 4.170 0.002 0.000 0.292 81 I C 0.172 176.174 176.117 -0.192 0.000 1.040 81 I CA -0.271 60.904 61.300 -0.208 0.000 1.068 81 I CB 2.598 40.455 38.000 -0.238 0.000 1.251 81 I HN 1.003 nan 8.210 nan 0.000 0.424 82 T N 1.209 115.618 114.554 -0.242 0.000 2.888 82 T HA 0.627 4.978 4.350 0.002 0.000 0.288 82 T C -1.131 173.347 174.700 -0.369 0.000 1.063 82 T CA -0.791 61.198 62.100 -0.185 0.000 1.010 82 T CB 1.491 70.312 68.868 -0.078 0.000 1.214 82 T HN 0.253 nan 8.240 nan 0.000 0.533 83 Y N 0.099 120.386 120.300 -0.021 0.000 2.350 83 Y HA 0.437 4.988 4.550 0.002 0.000 0.338 83 Y C -0.100 175.785 175.900 -0.026 0.000 0.961 83 Y CA -0.945 57.150 58.100 -0.009 0.000 1.100 83 Y CB 1.730 40.172 38.460 -0.029 0.000 1.179 83 Y HN 0.703 nan 8.280 nan 0.000 0.454 84 D N 2.198 122.691 120.400 0.155 0.000 2.347 84 D HA 0.074 4.715 4.640 0.002 0.000 0.235 84 D C 0.748 177.109 176.300 0.101 0.000 1.149 84 D CA 0.110 54.175 54.000 0.108 0.000 0.850 84 D CB 1.291 42.174 40.800 0.139 0.000 1.061 84 D HN 0.788 nan 8.370 nan 0.000 0.487 85 T N 1.150 115.673 114.554 -0.051 0.000 3.014 85 T HA -0.055 4.296 4.350 0.002 0.000 0.250 85 T C 1.875 176.569 174.700 -0.010 0.000 1.060 85 T CA -0.223 61.768 62.100 -0.182 0.000 1.040 85 T CB 0.051 68.575 68.868 -0.573 0.000 0.971 85 T HN 0.248 nan 8.240 nan 0.000 0.497 86 L N 2.603 123.817 121.223 -0.016 0.000 2.127 86 L HA -0.005 4.336 4.340 0.002 0.000 0.211 86 L C 2.688 179.473 176.870 -0.141 0.000 1.089 86 L CA 1.379 56.221 54.840 0.003 0.000 0.757 86 L CB -1.043 41.085 42.059 0.114 0.000 0.899 86 L HN 0.687 nan 8.230 nan 0.000 0.434 87 C N -1.552 117.471 119.300 -0.462 0.000 2.409 87 C HA -0.048 4.413 4.460 0.002 0.000 0.284 87 C C 2.788 177.563 174.990 -0.358 0.000 1.354 87 C CA 0.261 58.688 59.018 -0.984 0.000 1.787 87 C CB -2.268 24.869 27.740 -1.005 0.000 1.900 87 C HN 0.585 nan 8.230 nan 0.000 0.520 88 A N 0.139 122.899 122.820 -0.099 0.000 2.067 88 A HA -0.093 4.228 4.320 0.002 0.000 0.219 88 A C 2.267 179.847 177.584 -0.007 0.000 1.158 88 A CA 1.433 53.463 52.037 -0.011 0.000 0.661 88 A CB -0.464 18.615 19.000 0.132 0.000 0.801 88 A HN 0.689 nan 8.150 nan 0.000 0.452 89 Q N 0.255 120.053 119.800 -0.003 0.000 2.436 89 Q HA 0.022 4.363 4.340 0.002 0.000 0.209 89 Q C 0.894 176.923 176.000 0.048 0.000 0.965 89 Q CA 0.504 56.328 55.803 0.034 0.000 0.910 89 Q CB -0.572 28.201 28.738 0.058 0.000 0.980 89 Q HN 0.515 nan 8.270 nan 0.000 0.491 90 S N 1.089 116.806 115.700 0.029 0.000 2.516 90 S HA 0.014 4.485 4.470 0.002 0.000 0.282 90 S C 0.837 175.466 174.600 0.048 0.000 1.286 90 S CA -0.012 58.232 58.200 0.073 0.000 1.066 90 S CB 0.446 63.700 63.200 0.091 0.000 0.884 90 S HN 0.151 nan 8.310 nan 0.000 0.491 91 Q N 2.580 122.414 119.800 0.057 0.000 2.217 91 Q HA 0.249 4.589 4.340 0.002 0.000 0.217 91 Q C -0.350 175.673 176.000 0.039 0.000 0.844 91 Q CA 0.078 55.907 55.803 0.043 0.000 0.957 91 Q CB 0.686 29.452 28.738 0.047 0.000 1.127 91 Q HN 0.640 nan 8.270 nan 0.000 0.503 92 Q N 1.189 121.018 119.800 0.047 0.000 2.310 92 Q HA 0.236 4.577 4.340 0.002 0.000 0.270 92 Q C -1.244 174.783 176.000 0.044 0.000 1.025 92 Q CA -0.326 55.502 55.803 0.041 0.000 0.772 92 Q CB 1.964 30.727 28.738 0.042 0.000 1.253 92 Q HN 0.099 nan 8.270 nan 0.000 0.450 93 D N 1.452 121.872 120.400 0.032 0.000 2.345 93 D HA 0.317 4.958 4.640 0.002 0.000 0.247 93 D C 0.493 176.812 176.300 0.032 0.000 1.108 93 D CA 0.265 54.284 54.000 0.031 0.000 0.894 93 D CB 1.224 42.036 40.800 0.020 0.000 1.203 93 D HN 0.633 nan 8.370 nan 0.000 0.430 94 G N 1.078 109.900 108.800 0.038 0.000 2.543 94 G HA2 0.349 4.310 3.960 0.002 0.000 0.267 94 G HA3 0.349 4.310 3.960 0.002 0.000 0.267 94 G C -1.478 173.435 174.900 0.022 0.000 1.406 94 G CA -0.554 44.565 45.100 0.031 0.000 1.048 94 G HN 0.374 nan 8.290 nan 0.000 0.548 95 P HA 0.209 nan 4.420 nan 0.000 0.257 95 P C 0.151 177.459 177.300 0.014 0.000 1.241 95 P CA -0.096 63.012 63.100 0.014 0.000 0.816 95 P CB 0.206 31.912 31.700 0.011 0.000 1.150 96 C N 1.001 120.312 119.300 0.018 0.000 2.534 96 C HA 0.605 5.066 4.460 0.002 0.000 0.385 96 C C 1.090 176.088 174.990 0.012 0.000 1.264 96 C CA 0.099 59.127 59.018 0.016 0.000 2.342 96 C CB 0.862 28.615 27.740 0.021 0.000 2.564 96 C HN 0.386 nan 8.230 nan 0.000 0.603 97 T N -1.249 113.309 114.554 0.008 0.000 2.865 97 T HA 0.463 4.814 4.350 0.002 0.000 0.294 97 T C -2.388 172.313 174.700 0.002 0.000 1.119 97 T CA -1.163 60.940 62.100 0.004 0.000 1.007 97 T CB 1.281 70.151 68.868 0.002 0.000 1.225 97 T HN 0.287 nan 8.240 nan 0.000 0.515 98 P HA 0.007 nan 4.420 nan 0.000 0.220 98 P C 1.521 178.820 177.300 -0.002 0.000 1.148 98 P CA 0.658 63.757 63.100 -0.002 0.000 0.803 98 P CB 0.071 31.768 31.700 -0.004 0.000 0.782 99 R N 0.144 120.643 120.500 -0.002 0.000 2.090 99 R HA -0.057 4.284 4.340 0.002 0.000 0.228 99 R C 0.599 176.897 176.300 -0.003 0.000 1.110 99 R CA 0.947 57.045 56.100 -0.003 0.000 0.973 99 R CB 0.091 30.390 30.300 -0.002 0.000 0.869 99 R HN 0.072 nan 8.270 nan 0.000 0.440 100 R N 0.134 120.633 120.500 -0.002 0.000 2.594 100 R HA 0.175 4.516 4.340 0.002 0.000 0.265 100 R C -1.847 174.454 176.300 0.000 0.000 1.070 100 R CA -0.727 55.371 56.100 -0.002 0.000 0.909 100 R CB 0.215 30.514 30.300 -0.002 0.000 1.243 100 R HN 0.106 nan 8.270 nan 0.000 0.455 101 C N 3.672 122.971 119.300 -0.001 0.000 2.369 101 C HA 0.569 5.030 4.460 0.002 0.000 0.358 101 C C 0.232 175.225 174.990 0.006 0.000 1.274 101 C CA -0.557 58.462 59.018 0.002 0.000 1.935 101 C CB -0.429 27.308 27.740 -0.005 0.000 2.431 101 C HN 0.686 nan 8.230 nan 0.000 0.545 102 L N 6.053 127.284 121.223 0.012 0.000 3.110 102 L HA 0.350 4.691 4.340 0.002 0.000 0.266 102 L C 1.976 178.862 176.870 0.026 0.000 1.257 102 L CA 0.708 55.558 54.840 0.017 0.000 1.038 102 L CB -0.150 41.917 42.059 0.014 0.000 1.395 102 L HN 1.049 nan 8.230 nan 0.000 0.566 103 G N -0.537 108.281 108.800 0.030 0.000 2.448 103 G HA2 -0.253 3.708 3.960 0.002 0.000 0.219 103 G HA3 -0.253 3.708 3.960 0.002 0.000 0.219 103 G C 1.496 176.442 174.900 0.076 0.000 1.127 103 G CA 1.119 46.246 45.100 0.046 0.000 0.766 103 G HN 0.511 nan 8.290 nan 0.000 0.552 104 S N -0.247 115.497 115.700 0.074 0.000 2.603 104 S HA 0.299 4.770 4.470 0.002 0.000 0.220 104 S C 0.924 175.589 174.600 0.109 0.000 0.967 104 S CA -0.456 57.808 58.200 0.107 0.000 0.920 104 S CB -0.140 63.106 63.200 0.077 0.000 0.773 104 S HN 0.099 nan 8.310 nan 0.000 0.529 105 L N 2.067 123.336 121.223 0.076 0.000 2.380 105 L HA 0.229 4.570 4.340 0.002 0.000 0.273 105 L C 1.482 178.401 176.870 0.083 0.000 1.138 105 L CA -0.239 54.637 54.840 0.061 0.000 0.832 105 L CB 1.121 43.198 42.059 0.030 0.000 1.124 105 L HN 0.092 nan 8.230 nan 0.000 0.454 106 V N 4.395 124.362 119.914 0.088 0.000 2.302 106 V HA -0.102 4.019 4.120 0.002 0.000 0.243 106 V C 0.878 176.963 176.094 -0.014 0.000 1.036 106 V CA 1.204 63.575 62.300 0.118 0.000 1.020 106 V CB -0.047 31.848 31.823 0.119 0.000 0.657 106 V HN 0.520 nan 8.190 nan 0.000 0.453 107 L N 2.295 123.491 121.223 -0.044 0.000 2.366 107 L HA 0.436 4.777 4.340 0.002 0.000 0.266 107 L C -2.593 174.266 176.870 -0.018 0.000 1.010 107 L CA -1.445 53.358 54.840 -0.060 0.000 0.879 107 L CB 1.185 43.195 42.059 -0.083 0.000 1.228 107 L HN 0.205 nan 8.230 nan 0.000 0.439 108 P HA 0.348 nan 4.420 nan 0.000 0.284 108 P C -0.599 176.705 177.300 0.007 0.000 1.253 108 P CA -0.658 62.443 63.100 0.001 0.000 0.800 108 P CB 0.812 32.514 31.700 0.003 0.000 0.961 123 E N 1.421 121.625 120.200 0.006 0.000 2.118 123 E HA -0.286 4.065 4.350 0.002 0.000 0.195 123 E C 1.732 178.336 176.600 0.007 0.000 0.992 123 E CA 1.856 58.259 56.400 0.004 0.000 0.804 123 E CB -0.576 29.126 29.700 0.003 0.000 0.741 123 E HN 0.772 nan 8.360 nan 0.000 0.458 124 Q N 0.053 119.860 119.800 0.011 0.000 2.083 124 Q HA -0.063 4.278 4.340 0.002 0.000 0.198 124 Q C 2.390 178.404 176.000 0.024 0.000 0.969 124 Q CA 0.899 56.712 55.803 0.016 0.000 0.838 124 Q CB -0.055 28.691 28.738 0.014 0.000 0.900 124 Q HN 0.287 nan 8.270 nan 0.000 0.436 125 L N 0.529 121.768 121.223 0.027 0.000 2.012 125 L HA -0.181 4.160 4.340 0.002 0.000 0.210 125 L C 2.081 178.972 176.870 0.035 0.000 1.073 125 L CA 1.517 56.386 54.840 0.048 0.000 0.748 125 L CB -0.751 41.345 42.059 0.061 0.000 0.891 125 L HN 0.342 nan 8.230 nan 0.000 0.431 126 L N -0.559 120.666 121.223 0.004 0.000 2.042 126 L HA -0.214 4.127 4.340 0.002 0.000 0.210 126 L C 2.813 179.674 176.870 -0.016 0.000 1.076 126 L CA 2.167 56.987 54.840 -0.034 0.000 0.749 126 L CB -0.822 41.218 42.059 -0.032 0.000 0.893 126 L HN 0.646 nan 8.230 nan 0.000 0.432 127 S N -1.964 113.742 115.700 0.010 0.000 2.406 127 S HA -0.206 4.265 4.470 0.002 0.000 0.228 127 S C 1.865 176.498 174.600 0.055 0.000 1.020 127 S CA 0.962 59.178 58.200 0.026 0.000 0.965 127 S CB -0.510 62.705 63.200 0.025 0.000 0.798 127 S HN 0.620 nan 8.310 nan 0.000 0.488 128 Q N 1.134 120.973 119.800 0.065 0.000 2.079 128 Q HA 0.076 4.417 4.340 0.002 0.000 0.200 128 Q C 2.649 178.744 176.000 0.157 0.000 0.974 128 Q CA 1.376 57.241 55.803 0.103 0.000 0.840 128 Q CB -0.541 28.249 28.738 0.086 0.000 0.898 128 Q HN 0.763 nan 8.270 nan 0.000 0.430 129 A N 1.446 124.333 122.820 0.112 0.000 1.858 129 A HA -0.218 4.103 4.320 0.002 0.000 0.216 129 A C 2.024 179.676 177.584 0.113 0.000 1.190 129 A CA 1.397 53.486 52.037 0.087 0.000 0.617 129 A CB -0.467 18.342 19.000 -0.318 0.000 0.827 129 A HN 0.208 nan 8.150 nan 0.000 0.443 130 R N -0.594 119.933 120.500 0.045 0.000 2.083 130 R HA -0.206 4.135 4.340 0.002 0.000 0.237 130 R C 2.090 178.467 176.300 0.129 0.000 1.137 130 R CA 1.851 57.990 56.100 0.065 0.000 0.951 130 R CB -0.593 29.723 30.300 0.026 0.000 0.851 130 R HN 0.755 nan 8.270 nan 0.000 0.434 131 D N 0.009 120.493 120.400 0.140 0.000 2.123 131 D HA -0.214 4.427 4.640 0.002 0.000 0.196 131 D C 1.708 178.138 176.300 0.217 0.000 0.992 131 D CA 1.053 55.147 54.000 0.157 0.000 0.833 131 D CB -0.089 40.798 40.800 0.145 0.000 0.954 131 D HN 0.171 nan 8.370 nan 0.000 0.455 132 F N 0.801 120.842 119.950 0.152 0.000 2.113 132 F HA -0.065 4.463 4.527 0.002 0.000 0.297 132 F C 1.944 177.897 175.800 0.256 0.000 1.103 132 F CA 1.054 59.183 58.000 0.214 0.000 1.248 132 F CB -0.216 38.913 39.000 0.216 0.000 0.999 132 F HN -0.016 nan 8.300 nan 0.000 0.475 133 I N 0.961 121.569 120.570 0.063 0.000 2.226 133 I HA -0.308 3.863 4.170 0.002 0.000 0.245 133 I C 1.985 178.151 176.117 0.081 0.000 1.100 133 I CA 1.209 62.544 61.300 0.058 0.000 1.374 133 I CB -1.653 36.481 38.000 0.223 0.000 1.057 133 I HN 0.234 nan 8.210 nan 0.000 0.413 134 N N 1.090 119.857 118.700 0.112 0.000 2.069 134 N HA -0.207 4.534 4.740 0.002 0.000 0.191 134 N C 1.840 177.309 175.510 -0.068 0.000 1.031 134 N CA 1.224 54.316 53.050 0.069 0.000 0.852 134 N CB -0.413 38.156 38.487 0.137 0.000 1.018 134 N HN 0.491 nan 8.380 nan 0.000 0.423 135 Q N -0.716 119.059 119.800 -0.043 0.000 2.096 135 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 135 Q C 1.820 177.604 176.000 -0.359 0.000 0.982 135 Q CA 1.408 57.190 55.803 -0.036 0.000 0.850 135 Q CB -0.277 28.584 28.738 0.205 0.000 0.901 135 Q HN 0.507 nan 8.270 nan 0.000 0.422 136 Y N -0.085 119.775 120.300 -0.734 0.000 2.133 136 Y HA -0.280 4.271 4.550 0.002 0.000 0.287 136 Y C 1.729 177.103 175.900 -0.876 0.000 1.134 136 Y CA 1.591 58.968 58.100 -1.206 0.000 1.133 136 Y CB -0.415 37.440 38.460 -1.008 0.000 0.987 136 Y HN 0.058 nan 8.280 nan 0.000 0.502 137 Y N -0.783 119.135 120.300 -0.637 0.000 2.352 137 Y HA -0.184 4.367 4.550 0.002 0.000 0.292 137 Y C 3.037 178.608 175.900 -0.548 0.000 1.136 137 Y CA 1.633 59.336 58.100 -0.662 0.000 1.227 137 Y CB -0.696 37.288 38.460 -0.794 0.000 0.991 137 Y HN 0.208 nan 8.280 nan 0.000 0.545 138 S N -0.577 114.916 115.700 -0.345 0.000 2.383 138 S HA -0.189 4.282 4.470 0.002 0.000 0.227 138 S C 2.355 176.793 174.600 -0.269 0.000 1.026 138 S CA 1.375 59.436 58.200 -0.231 0.000 0.981 138 S CB -0.589 62.530 63.200 -0.135 0.000 0.818 138 S HN 0.594 nan 8.310 nan 0.000 0.472 139 S N 1.932 117.374 115.700 -0.431 0.000 2.402 139 S HA -0.052 4.419 4.470 0.002 0.000 0.229 139 S C 1.634 176.013 174.600 -0.368 0.000 1.021 139 S CA 1.060 59.035 58.200 -0.376 0.000 0.974 139 S CB -0.922 61.935 63.200 -0.572 0.000 0.800 139 S HN 0.794 nan 8.310 nan 0.000 0.484 140 I N -2.318 117.934 120.570 -0.530 0.000 3.855 140 I HA 0.368 4.539 4.170 0.002 0.000 0.327 140 I C -0.392 175.573 176.117 -0.253 0.000 1.359 140 I CA -0.564 60.490 61.300 -0.409 0.000 1.142 140 I CB -0.231 37.427 38.000 -0.569 0.000 1.041 140 I HN -0.097 nan 8.210 nan 0.000 0.403 141 K N 1.596 121.871 120.400 -0.209 0.000 3.150 141 K HA -0.171 4.150 4.320 0.002 0.000 0.267 141 K C -0.162 176.387 176.600 -0.085 0.000 1.028 141 K CA 0.485 56.700 56.287 -0.121 0.000 0.753 141 K CB -1.886 30.562 32.500 -0.086 0.000 1.288 141 K HN 0.581 nan 8.250 nan 0.000 0.473 142 R N -0.317 120.133 120.500 -0.085 0.000 2.668 142 R HA 0.122 4.463 4.340 0.002 0.000 0.435 142 R C -0.457 175.870 176.300 0.045 0.000 1.059 142 R CA -0.308 55.797 56.100 0.009 0.000 1.073 142 R CB 0.671 31.017 30.300 0.078 0.000 1.401 142 R HN 0.098 nan 8.270 nan 0.000 0.590 143 S N 0.131 115.828 115.700 -0.005 0.000 2.515 143 S HA 0.299 4.770 4.470 0.002 0.000 0.285 143 S C 1.312 176.015 174.600 0.171 0.000 1.265 143 S CA 1.090 59.326 58.200 0.060 0.000 1.079 143 S CB 0.847 64.062 63.200 0.024 0.000 0.877 143 S HN 0.688 nan 8.310 nan 0.000 0.493 144 G N 2.604 111.631 108.800 0.379 0.000 2.195 144 G HA2 -0.308 3.653 3.960 0.002 0.000 0.246 144 G HA3 -0.308 3.653 3.960 0.002 0.000 0.246 144 G C 0.383 175.301 174.900 0.031 0.000 0.984 144 G CA 0.168 45.329 45.100 0.102 0.000 0.633 144 G HN 1.120 nan 8.290 nan 0.000 0.525 145 S N -0.303 115.437 115.700 0.067 0.000 2.606 145 S HA 0.413 4.884 4.470 0.002 0.000 0.257 145 S C 1.398 175.987 174.600 -0.018 0.000 1.327 145 S CA 0.751 58.967 58.200 0.027 0.000 0.984 145 S CB 0.995 64.230 63.200 0.058 0.000 0.941 145 S HN 0.246 nan 8.310 nan 0.000 0.576 146 Q N 0.619 120.412 119.800 -0.012 0.000 2.030 146 Q HA -0.128 4.213 4.340 0.002 0.000 0.204 146 Q C 2.694 178.670 176.000 -0.040 0.000 0.986 146 Q CA 2.010 57.797 55.803 -0.027 0.000 0.843 146 Q CB -1.236 27.499 28.738 -0.006 0.000 0.904 146 Q HN 0.935 nan 8.270 nan 0.000 0.420 147 A N 0.237 123.058 122.820 0.003 0.000 1.948 147 A HA -0.255 4.066 4.320 0.002 0.000 0.220 147 A C 1.932 179.381 177.584 -0.226 0.000 1.177 147 A CA 1.954 54.006 52.037 0.025 0.000 0.636 147 A CB -1.007 18.121 19.000 0.214 0.000 0.815 147 A HN 0.598 nan 8.150 nan 0.000 0.449 148 H N -0.943 117.759 119.070 -0.612 0.000 2.321 148 H HA -0.114 4.443 4.556 0.002 0.000 0.300 148 H C 1.946 176.969 175.328 -0.508 0.000 1.087 148 H CA 1.213 56.620 56.048 -1.067 0.000 1.319 148 H CB 0.150 29.487 29.762 -0.707 0.000 1.379 148 H HN 0.412 nan 8.280 nan 0.000 0.501 149 E N 0.836 120.844 120.200 -0.320 0.000 2.077 149 E HA -0.154 4.197 4.350 0.002 0.000 0.193 149 E C 2.108 178.605 176.600 -0.172 0.000 0.989 149 E CA 1.037 57.270 56.400 -0.279 0.000 0.800 149 E CB -0.178 29.408 29.700 -0.189 0.000 0.746 149 E HN 0.684 nan 8.360 nan 0.000 0.452 150 E N 0.270 120.399 120.200 -0.118 0.000 2.152 150 E HA -0.145 4.206 4.350 0.002 0.000 0.192 150 E C 2.135 178.717 176.600 -0.030 0.000 0.983 150 E CA 0.609 56.975 56.400 -0.056 0.000 0.818 150 E CB 0.019 29.705 29.700 -0.022 0.000 0.758 150 E HN -0.084 nan 8.360 nan 0.000 0.467 151 R N 1.252 121.729 120.500 -0.038 0.000 2.075 151 R HA -0.056 4.285 4.340 0.002 0.000 0.232 151 R C 2.000 178.312 176.300 0.019 0.000 1.126 151 R CA 1.125 57.249 56.100 0.042 0.000 0.963 151 R CB -0.576 29.810 30.300 0.144 0.000 0.858 151 R HN 0.144 nan 8.270 nan 0.000 0.435 152 L N 0.133 121.332 121.223 -0.040 0.000 2.079 152 L HA -0.188 4.153 4.340 0.002 0.000 0.210 152 L C 2.543 179.378 176.870 -0.058 0.000 1.081 152 L CA 1.651 56.458 54.840 -0.055 0.000 0.752 152 L CB -0.429 41.559 42.059 -0.118 0.000 0.896 152 L HN 0.271 nan 8.230 nan 0.000 0.433 153 Q N 0.077 119.843 119.800 -0.056 0.000 2.084 153 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 153 Q C 2.097 178.088 176.000 -0.016 0.000 0.978 153 Q CA 1.624 57.404 55.803 -0.039 0.000 0.844 153 Q CB 0.057 28.773 28.738 -0.036 0.000 0.898 153 Q HN 0.441 nan 8.270 nan 0.000 0.426 154 E N -0.972 119.231 120.200 0.005 0.000 2.077 154 E HA -0.178 4.173 4.350 0.002 0.000 0.193 154 E C 1.996 178.615 176.600 0.031 0.000 0.989 154 E CA 1.454 57.875 56.400 0.035 0.000 0.800 154 E CB -0.016 29.725 29.700 0.067 0.000 0.746 154 E HN 0.179 nan 8.360 nan 0.000 0.452 155 V N 1.883 121.791 119.914 -0.011 0.000 2.295 155 V HA -0.261 3.860 4.120 0.002 0.000 0.246 155 V C 2.162 178.187 176.094 -0.115 0.000 1.049 155 V CA 1.885 64.115 62.300 -0.118 0.000 1.024 155 V CB -0.491 31.166 31.823 -0.277 0.000 0.648 155 V HN 0.249 nan 8.190 nan 0.000 0.447 156 E N 0.352 120.502 120.200 -0.083 0.000 2.077 156 E HA -0.219 4.132 4.350 0.002 0.000 0.193 156 E C 2.358 178.945 176.600 -0.021 0.000 0.989 156 E CA 1.390 57.755 56.400 -0.058 0.000 0.800 156 E CB -0.355 29.315 29.700 -0.050 0.000 0.746 156 E HN 0.594 nan 8.360 nan 0.000 0.452 157 A N 1.553 124.370 122.820 -0.005 0.000 1.908 157 A HA -0.269 4.052 4.320 0.002 0.000 0.218 157 A C 2.070 179.675 177.584 0.036 0.000 1.181 157 A CA 1.822 53.868 52.037 0.015 0.000 0.627 157 A CB -0.489 18.523 19.000 0.021 0.000 0.818 157 A HN 0.247 nan 8.150 nan 0.000 0.445 158 E N -0.518 119.716 120.200 0.056 0.000 2.047 158 E HA -0.113 4.238 4.350 0.002 0.000 0.191 158 E C 1.932 178.586 176.600 0.090 0.000 0.987 158 E CA 1.311 57.770 56.400 0.099 0.000 0.799 158 E CB -0.110 29.693 29.700 0.172 0.000 0.752 158 E HN 0.300 nan 8.360 nan 0.000 0.449 159 V N 1.131 121.083 119.914 0.064 0.000 2.343 159 V HA -0.277 3.844 4.120 0.002 0.000 0.247 159 V C 2.370 178.485 176.094 0.035 0.000 1.051 159 V CA 1.833 64.165 62.300 0.053 0.000 1.036 159 V CB -0.729 31.101 31.823 0.011 0.000 0.654 159 V HN 0.433 nan 8.190 nan 0.000 0.451 160 A N -0.916 121.917 122.820 0.021 0.000 1.972 160 A HA -0.184 4.137 4.320 0.002 0.000 0.219 160 A C 2.454 180.052 177.584 0.025 0.000 1.169 160 A CA 2.263 54.310 52.037 0.017 0.000 0.635 160 A CB -0.438 18.567 19.000 0.008 0.000 0.810 160 A HN 0.509 nan 8.150 nan 0.000 0.446 161 S N -1.535 114.186 115.700 0.035 0.000 2.421 161 S HA -0.029 4.442 4.470 0.002 0.000 0.224 161 S C 1.939 176.565 174.600 0.043 0.000 1.035 161 S CA 1.537 59.759 58.200 0.037 0.000 0.953 161 S CB 0.003 63.228 63.200 0.043 0.000 0.810 161 S HN 0.879 nan 8.310 nan 0.000 0.497 162 T N -2.860 111.727 114.554 0.054 0.000 3.004 162 T HA 0.443 4.794 4.350 0.002 0.000 0.266 162 T C 1.375 176.105 174.700 0.051 0.000 0.986 162 T CA 0.918 63.054 62.100 0.060 0.000 0.902 162 T CB 0.571 69.491 68.868 0.087 0.000 1.118 162 T HN 0.489 nan 8.240 nan 0.000 0.522 163 G N 0.374 109.202 108.800 0.047 0.000 2.184 163 G HA2 -0.210 3.751 3.960 0.002 0.000 0.264 163 G HA3 -0.210 3.751 3.960 0.002 0.000 0.264 163 G C 0.189 175.115 174.900 0.043 0.000 0.975 163 G CA 0.638 45.761 45.100 0.038 0.000 0.642 163 G HN 1.019 nan 8.290 nan 0.000 0.536 164 T N -1.484 113.106 114.554 0.060 0.000 2.681 164 T HA 0.724 5.075 4.350 0.002 0.000 0.296 164 T C -1.124 173.653 174.700 0.130 0.000 1.157 164 T CA 0.405 62.531 62.100 0.043 0.000 1.025 164 T CB 1.561 70.377 68.868 -0.087 0.000 1.441 164 T HN 1.518 nan 8.240 nan 0.000 0.504 165 Y N -0.788 119.380 120.300 -0.220 0.000 2.853 165 Y HA 0.830 5.381 4.550 0.002 0.000 0.326 165 Y C -1.706 173.905 175.900 -0.482 0.000 1.384 165 Y CA -1.206 56.791 58.100 -0.173 0.000 1.077 165 Y CB 0.723 39.171 38.460 -0.021 0.000 1.395 165 Y HN 0.789 nan 8.280 nan 0.000 0.451 166 H N 0.306 119.344 119.070 -0.054 0.000 2.806 166 H HA 0.654 5.211 4.556 0.002 0.000 0.367 166 H C -1.186 174.150 175.328 0.013 0.000 1.136 166 H CA -0.780 55.197 56.048 -0.118 0.000 1.178 166 H CB 2.024 31.781 29.762 -0.009 0.000 1.718 166 H HN 0.723 nan 8.280 nan 0.000 0.540 167 L N 2.716 123.986 121.223 0.078 0.000 2.375 167 L HA 0.412 4.753 4.340 0.002 0.000 0.271 167 L C 0.353 177.292 176.870 0.115 0.000 1.107 167 L CA -1.001 53.922 54.840 0.140 0.000 0.806 167 L CB 0.438 42.560 42.059 0.105 0.000 1.146 167 L HN 0.411 nan 8.230 nan 0.000 0.447 168 R N 1.348 121.899 120.500 0.086 0.000 2.582 168 R HA 0.029 4.370 4.340 0.002 0.000 0.271 168 R C 0.930 177.229 176.300 -0.003 0.000 1.078 168 R CA -0.244 55.876 56.100 0.033 0.000 1.127 168 R CB 0.212 30.515 30.300 0.005 0.000 1.038 168 R HN 0.654 nan 8.270 nan 0.000 0.500 169 E N 1.125 121.321 120.200 -0.006 0.000 2.085 169 E HA -0.232 4.119 4.350 0.002 0.000 0.194 169 E C 1.309 177.900 176.600 -0.015 0.000 0.994 169 E CA 2.075 58.462 56.400 -0.021 0.000 0.801 169 E CB 0.174 29.863 29.700 -0.019 0.000 0.743 169 E HN 0.671 nan 8.360 nan 0.000 0.453 170 S N 0.114 115.808 115.700 -0.010 0.000 2.382 170 S HA -0.197 4.274 4.470 0.002 0.000 0.228 170 S C 1.768 176.387 174.600 0.031 0.000 1.027 170 S CA 1.322 59.545 58.200 0.038 0.000 0.991 170 S CB -0.325 62.925 63.200 0.083 0.000 0.823 170 S HN 0.337 nan 8.310 nan 0.000 0.469 171 E N 0.917 120.999 120.200 -0.198 0.000 2.072 171 E HA -0.049 4.302 4.350 0.002 0.000 0.191 171 E C 2.034 178.777 176.600 0.238 0.000 0.985 171 E CA 1.093 57.397 56.400 -0.160 0.000 0.801 171 E CB -0.329 29.273 29.700 -0.163 0.000 0.750 171 E HN 0.438 nan 8.360 nan 0.000 0.452 172 L N 0.710 121.979 121.223 0.076 0.000 2.046 172 L HA -0.165 4.176 4.340 0.002 0.000 0.208 172 L C 2.197 179.069 176.870 0.004 0.000 1.077 172 L CA 1.364 56.190 54.840 -0.023 0.000 0.747 172 L CB -0.281 41.693 42.059 -0.141 0.000 0.896 172 L HN -0.046 nan 8.230 nan 0.000 0.432 173 V N -0.458 119.485 119.914 0.047 0.000 2.295 173 V HA -0.322 3.799 4.120 0.002 0.000 0.246 173 V C 2.330 178.527 176.094 0.171 0.000 1.049 173 V CA 2.188 64.527 62.300 0.065 0.000 1.024 173 V CB -0.942 30.914 31.823 0.056 0.000 0.648 173 V HN 0.581 nan 8.190 nan 0.000 0.447 174 F N 2.063 122.112 119.950 0.164 0.000 2.126 174 F HA -0.073 4.455 4.527 0.002 0.000 0.299 174 F C 2.155 178.118 175.800 0.271 0.000 1.096 174 F CA 1.785 59.933 58.000 0.247 0.000 1.255 174 F CB -0.913 38.307 39.000 0.366 0.000 0.997 174 F HN 0.124 nan 8.300 nan 0.000 0.479 175 G N -0.255 108.651 108.800 0.178 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 1.825 176.622 174.900 -0.170 0.000 1.158 175 G CA 0.826 45.929 45.100 0.005 0.000 0.771 175 G HN 0.644 nan 8.290 nan 0.000 0.545 176 A N 0.845 123.594 122.820 -0.118 0.000 1.902 176 A HA -0.009 4.312 4.320 0.002 0.000 0.217 176 A C 2.306 179.905 177.584 0.025 0.000 1.181 176 A CA 2.008 53.984 52.037 -0.103 0.000 0.623 176 A CB -0.360 18.608 19.000 -0.053 0.000 0.818 176 A HN 0.377 nan 8.150 nan 0.000 0.443 177 K N -1.138 119.315 120.400 0.087 0.000 2.057 177 K HA -0.173 4.148 4.320 0.002 0.000 0.207 177 K C 2.371 179.070 176.600 0.164 0.000 1.049 177 K CA 1.571 58.021 56.287 0.271 0.000 0.931 177 K CB -0.125 32.568 32.500 0.321 0.000 0.714 177 K HN 0.426 nan 8.250 nan 0.000 0.440 178 Q N 0.538 120.248 119.800 -0.150 0.000 2.124 178 Q HA -0.067 4.274 4.340 0.002 0.000 0.202 178 Q C 1.871 177.750 176.000 -0.202 0.000 0.977 178 Q CA 1.744 57.362 55.803 -0.308 0.000 0.850 178 Q CB -0.217 28.207 28.738 -0.524 0.000 0.901 178 Q HN 0.341 nan 8.270 nan 0.000 0.429 179 A N -0.664 122.031 122.820 -0.208 0.000 1.933 179 A HA -0.193 4.128 4.320 0.002 0.000 0.218 179 A C 1.814 179.424 177.584 0.044 0.000 1.175 179 A CA 1.478 53.337 52.037 -0.297 0.000 0.628 179 A CB -1.148 17.332 19.000 -0.867 0.000 0.814 179 A HN 0.686 nan 8.150 nan 0.000 0.444 180 W N 0.869 122.185 121.300 0.026 0.000 2.354 180 W HA -0.126 4.535 4.660 0.001 0.000 0.315 180 W C 2.383 178.889 176.519 -0.021 0.000 1.206 180 W CA 1.540 58.949 57.345 0.106 0.000 1.290 180 W CB -0.793 28.727 29.460 0.100 0.000 1.152 180 W HN 0.361 nan 8.180 nan 0.000 0.489 181 R N 0.273 120.729 120.500 -0.073 0.000 2.103 181 R HA -0.221 4.120 4.340 0.002 0.000 0.242 181 R C 1.634 177.791 176.300 -0.239 0.000 1.142 181 R CA 1.968 57.798 56.100 -0.450 0.000 0.960 181 R CB -0.630 29.086 30.300 -0.972 0.000 0.858 181 R HN 0.125 nan 8.270 nan 0.000 0.439 182 N N 0.148 118.761 118.700 -0.145 0.000 2.467 182 N HA 0.004 4.745 4.740 0.002 0.000 0.184 182 N C -0.348 175.137 175.510 -0.042 0.000 1.106 182 N CA 0.702 53.690 53.050 -0.103 0.000 0.892 182 N CB 0.300 38.728 38.487 -0.098 0.000 0.969 182 N HN 0.184 nan 8.380 nan 0.000 0.454 183 A N 1.803 124.650 122.820 0.045 0.000 2.410 183 A HA 0.280 4.601 4.320 0.002 0.000 0.292 183 A C -1.319 176.270 177.584 0.008 0.000 1.232 183 A CA -1.008 51.069 52.037 0.067 0.000 0.893 183 A CB 0.409 19.511 19.000 0.170 0.000 1.131 183 A HN -0.004 nan 8.150 nan 0.000 0.530 184 P HA -0.092 nan 4.420 nan 0.000 0.220 184 P C 1.042 178.293 177.300 -0.082 0.000 1.148 184 P CA 1.076 64.127 63.100 -0.081 0.000 0.803 184 P CB 0.174 31.788 31.700 -0.143 0.000 0.782 185 R N -2.028 118.389 120.500 -0.139 0.000 2.317 185 R HA 0.146 4.487 4.340 0.002 0.000 0.208 185 R C 0.256 176.564 176.300 0.015 0.000 0.914 185 R CA -0.100 55.928 56.100 -0.119 0.000 1.060 185 R CB -0.436 29.581 30.300 -0.472 0.000 1.015 185 R HN 0.172 nan 8.270 nan 0.000 0.498 186 C N 0.463 119.760 119.300 -0.006 0.000 2.265 186 C HA 0.241 4.702 4.460 0.002 0.000 0.332 186 C C 1.890 176.818 174.990 -0.102 0.000 1.248 186 C CA -0.717 58.319 59.018 0.030 0.000 1.727 186 C CB 0.434 28.271 27.740 0.162 0.000 2.348 186 C HN 0.293 nan 8.230 nan 0.000 0.519 187 V N 5.990 125.795 119.914 -0.181 0.000 3.217 187 V HA 0.165 4.286 4.120 0.002 0.000 0.264 187 V C 1.900 177.980 176.094 -0.022 0.000 1.135 187 V CA 2.260 64.334 62.300 -0.375 0.000 1.142 187 V CB -0.171 31.478 31.823 -0.290 0.000 0.754 187 V HN 1.077 nan 8.190 nan 0.000 0.484 188 G N -0.758 108.078 108.800 0.061 0.000 3.233 188 G HA2 0.000 3.961 3.960 0.002 0.000 0.227 188 G HA3 0.000 3.961 3.960 0.002 0.000 0.227 188 G C 1.323 176.253 174.900 0.049 0.000 1.175 188 G CA -0.282 44.881 45.100 0.106 0.000 0.781 188 G HN 0.441 nan 8.290 nan 0.000 0.542 189 R N -0.413 120.034 120.500 -0.088 0.000 2.285 189 R HA 0.054 4.395 4.340 0.002 0.000 0.213 189 R C 2.046 177.963 176.300 -0.639 0.000 1.068 189 R CA 0.064 55.832 56.100 -0.554 0.000 1.004 189 R CB -0.178 29.741 30.300 -0.634 0.000 0.873 189 R HN 0.395 nan 8.270 nan 0.000 0.467 190 I N 1.260 121.635 120.570 -0.325 0.000 2.399 190 I HA -0.292 3.879 4.170 0.002 0.000 0.254 190 I C 1.608 177.646 176.117 -0.132 0.000 1.146 190 I CA 1.628 62.892 61.300 -0.061 0.000 1.412 190 I CB 0.074 38.118 38.000 0.073 0.000 1.076 190 I HN 0.114 nan 8.210 nan 0.000 0.432 191 Q N -0.074 119.575 119.800 -0.252 0.000 2.403 191 Q HA -0.080 4.261 4.340 0.002 0.000 0.203 191 Q C 1.664 177.247 176.000 -0.696 0.000 0.932 191 Q CA 0.429 56.066 55.803 -0.276 0.000 0.945 191 Q CB -0.346 28.387 28.738 -0.009 0.000 1.045 191 Q HN 0.829 nan 8.270 nan 0.000 0.511 192 W N -0.281 120.387 121.300 -1.053 0.000 2.364 192 W HA -0.072 4.589 4.660 0.002 0.000 0.281 192 W C 1.116 177.369 176.519 -0.443 0.000 1.219 192 W CA 1.106 57.676 57.345 -1.293 0.000 1.220 192 W CB -1.078 27.819 29.460 -0.940 0.000 1.127 192 W HN 0.071 nan 8.180 nan 0.000 0.556 193 G N 1.113 109.262 108.800 -1.085 0.000 2.650 193 G HA2 -0.129 3.832 3.960 0.002 0.000 0.214 193 G HA3 -0.129 3.832 3.960 0.002 0.000 0.214 193 G C 0.646 175.356 174.900 -0.317 0.000 1.136 193 G CA -0.140 44.423 45.100 -0.896 0.000 0.789 193 G HN 0.195 nan 8.290 nan 0.000 0.536 194 K N 0.254 120.564 120.400 -0.150 0.000 2.414 194 K HA 0.538 4.859 4.320 0.002 0.000 0.251 194 K C -1.803 174.929 176.600 0.219 0.000 1.037 194 K CA -0.669 55.638 56.287 0.033 0.000 0.980 194 K CB 0.614 33.151 32.500 0.062 0.000 1.280 194 K HN 0.071 nan 8.250 nan 0.000 0.451 195 L N 3.270 124.591 121.223 0.163 0.000 2.562 195 L HA 0.267 4.608 4.340 0.002 0.000 0.266 195 L C -1.450 175.423 176.870 0.005 0.000 0.949 195 L CA -0.371 54.571 54.840 0.171 0.000 0.879 195 L CB 1.957 44.189 42.059 0.288 0.000 1.278 195 L HN 0.461 nan 8.230 nan 0.000 0.404 196 Q N 3.132 122.883 119.800 -0.081 0.000 2.307 196 Q HA 0.548 4.889 4.340 0.002 0.000 0.259 196 Q C -1.494 174.193 176.000 -0.521 0.000 0.998 196 Q CA -0.040 55.544 55.803 -0.365 0.000 0.923 196 Q CB 1.176 29.598 28.738 -0.527 0.000 1.196 196 Q HN 0.521 nan 8.270 nan 0.000 0.416 197 V N 6.260 125.875 119.914 -0.499 0.000 2.350 197 V HA 0.398 4.519 4.120 0.002 0.000 0.276 197 V C -0.652 175.122 176.094 -0.534 0.000 1.028 197 V CA -0.538 61.525 62.300 -0.394 0.000 0.860 197 V CB 0.364 32.065 31.823 -0.203 0.000 0.990 197 V HN 0.634 nan 8.190 nan 0.000 0.453 198 F N 2.646 122.470 119.950 -0.210 0.000 2.405 198 F HA 0.373 4.901 4.527 0.002 0.000 0.355 198 F C 0.510 176.150 175.800 -0.265 0.000 1.121 198 F CA -0.872 57.001 58.000 -0.212 0.000 1.112 198 F CB 1.034 39.919 39.000 -0.191 0.000 1.126 198 F HN 0.426 nan 8.300 nan 0.000 0.481 199 D N 3.181 123.546 120.400 -0.058 0.000 2.365 199 D HA 0.362 5.003 4.640 0.002 0.000 0.237 199 D C 0.113 176.249 176.300 -0.272 0.000 1.190 199 D CA 0.051 53.949 54.000 -0.169 0.000 0.867 199 D CB 1.115 41.854 40.800 -0.102 0.000 1.050 199 D HN 0.612 nan 8.370 nan 0.000 0.491 200 A N 4.555 127.038 122.820 -0.562 0.000 2.630 200 A HA 0.169 4.490 4.320 0.002 0.000 0.290 200 A C 1.505 178.764 177.584 -0.541 0.000 1.267 200 A CA -0.403 51.035 52.037 -0.999 0.000 0.950 200 A CB 0.011 17.905 19.000 -1.842 0.000 1.144 200 A HN 0.549 nan 8.150 nan 0.000 0.527 201 R N 0.622 120.950 120.500 -0.288 0.000 2.307 201 R HA -0.039 4.302 4.340 0.002 0.000 0.199 201 R C 0.296 176.545 176.300 -0.086 0.000 1.000 201 R CA 1.012 57.023 56.100 -0.148 0.000 1.023 201 R CB 0.070 30.340 30.300 -0.050 0.000 0.908 201 R HN 0.609 nan 8.270 nan 0.000 0.473 202 D N -0.592 119.777 120.400 -0.051 0.000 2.336 202 D HA -0.039 4.602 4.640 0.002 0.000 0.228 202 D C -0.130 176.230 176.300 0.100 0.000 1.120 202 D CA -0.354 53.668 54.000 0.038 0.000 0.839 202 D CB -0.535 40.310 40.800 0.075 0.000 0.932 202 D HN -0.026 nan 8.370 nan 0.000 0.509 203 C N 1.549 120.881 119.300 0.053 0.000 2.499 203 C HA 0.479 4.940 4.460 0.002 0.000 0.386 203 C C 1.569 176.673 174.990 0.190 0.000 1.293 203 C CA 0.143 59.259 59.018 0.164 0.000 1.884 203 C CB -0.276 27.560 27.740 0.159 0.000 2.509 203 C HN 0.451 nan 8.230 nan 0.000 0.566 204 S N 2.795 118.657 115.700 0.270 0.000 2.701 204 S HA 0.324 4.795 4.470 0.002 0.000 0.242 204 S C 0.043 174.816 174.600 0.289 0.000 1.025 204 S CA 0.218 58.611 58.200 0.320 0.000 1.016 204 S CB -0.208 63.112 63.200 0.201 0.000 0.977 204 S HN 1.225 nan 8.310 nan 0.000 0.546 205 S N -0.656 115.218 115.700 0.290 0.000 2.588 205 S HA 0.787 5.258 4.470 0.002 0.000 0.269 205 S C 0.730 175.434 174.600 0.173 0.000 1.157 205 S CA -0.325 57.987 58.200 0.185 0.000 0.824 205 S CB 0.887 64.168 63.200 0.135 0.000 1.126 205 S HN 0.507 nan 8.310 nan 0.000 0.464 206 A N 0.825 123.723 122.820 0.129 0.000 1.969 206 A HA -0.029 4.292 4.320 0.002 0.000 0.218 206 A C 2.106 179.692 177.584 0.004 0.000 1.169 206 A CA 1.351 53.461 52.037 0.123 0.000 0.635 206 A CB -0.911 18.226 19.000 0.229 0.000 0.810 206 A HN 0.751 nan 8.150 nan 0.000 0.445 207 Q N -0.037 119.826 119.800 0.105 0.000 2.061 207 Q HA -0.211 4.130 4.340 0.002 0.000 0.204 207 Q C 1.892 177.875 176.000 -0.029 0.000 0.984 207 Q CA 2.013 57.807 55.803 -0.015 0.000 0.846 207 Q CB -0.295 28.527 28.738 0.141 0.000 0.902 207 Q HN 0.819 nan 8.270 nan 0.000 0.421 208 E N -0.337 119.904 120.200 0.068 0.000 2.106 208 E HA -0.124 4.227 4.350 0.002 0.000 0.192 208 E C 2.129 178.870 176.600 0.235 0.000 0.984 208 E CA 0.731 57.208 56.400 0.128 0.000 0.806 208 E CB -0.092 29.732 29.700 0.207 0.000 0.750 208 E HN 0.349 nan 8.360 nan 0.000 0.458 209 M N 0.048 119.733 119.600 0.142 0.000 2.108 209 M HA -0.184 4.297 4.480 0.002 0.000 0.261 209 M C 2.203 178.545 176.300 0.071 0.000 1.066 209 M CA 1.371 56.687 55.300 0.026 0.000 1.107 209 M CB -0.356 32.039 32.600 -0.342 0.000 1.356 209 M HN 0.119 nan 8.290 nan 0.000 0.406 210 F N 1.316 121.075 119.950 -0.319 0.000 2.069 210 F HA -0.211 4.317 4.527 0.002 0.000 0.298 210 F C 2.345 178.032 175.800 -0.188 0.000 1.113 210 F CA 2.051 59.799 58.000 -0.420 0.000 1.214 210 F CB -0.870 37.533 39.000 -0.995 0.000 0.978 210 F HN 0.051 nan 8.300 nan 0.000 0.474 211 T N -0.283 114.110 114.554 -0.269 0.000 2.684 211 T HA -0.262 4.089 4.350 0.002 0.000 0.267 211 T C 1.746 176.278 174.700 -0.281 0.000 1.036 211 T CA 2.011 63.906 62.100 -0.342 0.000 1.148 211 T CB -0.866 67.850 68.868 -0.254 0.000 0.863 211 T HN 0.300 nan 8.240 nan 0.000 0.436 212 Y N 0.987 121.233 120.300 -0.090 0.000 2.165 212 Y HA -0.065 4.486 4.550 0.002 0.000 0.286 212 Y C 2.258 178.111 175.900 -0.078 0.000 1.155 212 Y CA 0.664 58.728 58.100 -0.059 0.000 1.164 212 Y CB -0.603 37.932 38.460 0.126 0.000 0.978 212 Y HN 0.201 nan 8.280 nan 0.000 0.513 213 I N -1.710 118.938 120.570 0.131 0.000 2.315 213 I HA -0.342 3.829 4.170 0.002 0.000 0.248 213 I C 2.308 178.351 176.117 -0.123 0.000 1.117 213 I CA 0.903 62.217 61.300 0.023 0.000 1.404 213 I CB -0.455 37.556 38.000 0.019 0.000 1.071 213 I HN 0.278 nan 8.210 nan 0.000 0.419 214 C N 0.726 119.837 119.300 -0.315 0.000 2.429 214 C HA -0.135 4.326 4.460 0.002 0.000 0.277 214 C C 2.630 177.505 174.990 -0.192 0.000 1.262 214 C CA 0.857 59.675 59.018 -0.332 0.000 1.733 214 C CB -1.369 26.044 27.740 -0.545 0.000 2.010 214 C HN 0.550 nan 8.230 nan 0.000 0.483 215 N N -0.060 118.512 118.700 -0.212 0.000 2.120 215 N HA -0.142 4.599 4.740 0.002 0.000 0.188 215 N C 1.428 176.810 175.510 -0.214 0.000 1.024 215 N CA 1.453 54.369 53.050 -0.223 0.000 0.852 215 N CB -0.861 37.435 38.487 -0.319 0.000 1.003 215 N HN 0.752 nan 8.380 nan 0.000 0.424 216 H N 0.509 119.389 119.070 -0.315 0.000 2.290 216 H HA 0.009 4.566 4.556 0.002 0.000 0.298 216 H C 2.122 177.455 175.328 0.009 0.000 1.087 216 H CA 1.657 57.592 56.048 -0.190 0.000 1.291 216 H CB -0.086 29.625 29.762 -0.085 0.000 1.369 216 H HN 0.085 nan 8.280 nan 0.000 0.492 217 I N 0.844 121.539 120.570 0.210 0.000 2.163 217 I HA -0.295 3.876 4.170 0.002 0.000 0.243 217 I C 2.719 178.903 176.117 0.113 0.000 1.085 217 I CA 1.391 62.781 61.300 0.150 0.000 1.347 217 I CB -0.331 37.683 38.000 0.024 0.000 1.044 217 I HN 0.315 nan 8.210 nan 0.000 0.408 218 K N 0.854 121.287 120.400 0.055 0.000 2.009 218 K HA -0.275 4.046 4.320 0.002 0.000 0.210 218 K C 2.337 178.983 176.600 0.077 0.000 1.049 218 K CA 1.992 58.303 56.287 0.040 0.000 0.929 218 K CB -0.678 31.823 32.500 0.001 0.000 0.714 218 K HN 0.306 nan 8.250 nan 0.000 0.440 219 Y N 1.044 121.349 120.300 0.007 0.000 2.097 219 Y HA -0.232 4.319 4.550 0.002 0.000 0.282 219 Y C 2.226 178.184 175.900 0.096 0.000 1.152 219 Y CA 2.478 60.618 58.100 0.067 0.000 1.136 219 Y CB -0.570 37.977 38.460 0.144 0.000 0.975 219 Y HN 0.200 nan 8.280 nan 0.000 0.498 220 A N -0.800 122.162 122.820 0.238 0.000 1.933 220 A HA -0.172 4.149 4.320 0.002 0.000 0.218 220 A C 2.196 179.836 177.584 0.093 0.000 1.175 220 A CA 2.273 54.425 52.037 0.190 0.000 0.628 220 A CB -1.279 17.903 19.000 0.303 0.000 0.814 220 A HN 0.538 nan 8.150 nan 0.000 0.444 221 T N -0.602 114.002 114.554 0.085 0.000 2.770 221 T HA -0.079 4.272 4.350 0.002 0.000 0.263 221 T C 1.015 175.719 174.700 0.008 0.000 1.039 221 T CA 0.926 63.067 62.100 0.068 0.000 1.142 221 T CB -0.473 68.435 68.868 0.067 0.000 0.868 221 T HN 0.740 nan 8.240 nan 0.000 0.435 222 N N 0.598 119.273 118.700 -0.042 0.000 2.727 222 N HA -0.280 4.461 4.740 0.002 0.000 0.249 222 N C -0.646 174.835 175.510 -0.047 0.000 1.048 222 N CA 0.151 53.150 53.050 -0.084 0.000 0.714 222 N CB -0.420 37.972 38.487 -0.157 0.000 0.959 222 N HN 0.242 nan 8.380 nan 0.000 0.544 223 R N -1.992 118.493 120.500 -0.025 0.000 3.758 223 R HA -0.231 4.110 4.340 0.002 0.000 0.299 223 R C 1.281 177.567 176.300 -0.023 0.000 1.182 223 R CA 1.760 57.847 56.100 -0.021 0.000 0.809 223 R CB -1.950 28.334 30.300 -0.026 0.000 1.249 223 R HN 0.887 nan 8.270 nan 0.000 0.497 224 G N -1.114 107.680 108.800 -0.010 0.000 2.253 224 G HA2 -0.329 3.632 3.960 0.002 0.000 0.209 224 G HA3 -0.329 3.632 3.960 0.002 0.000 0.209 224 G C 0.005 174.899 174.900 -0.009 0.000 0.997 224 G CA -0.001 45.095 45.100 -0.007 0.000 0.640 224 G HN 0.496 nan 8.290 nan 0.000 0.496 225 N N 1.318 120.000 118.700 -0.030 0.000 3.188 225 N HA 0.409 5.150 4.740 0.002 0.000 0.279 225 N C 0.141 175.632 175.510 -0.032 0.000 1.213 225 N CA -0.662 52.355 53.050 -0.055 0.000 1.138 225 N CB -0.109 38.339 38.487 -0.066 0.000 1.417 225 N HN 0.122 nan 8.380 nan 0.000 0.526 226 L N 2.310 123.546 121.223 0.022 0.000 2.514 226 L HA 0.084 4.425 4.340 0.002 0.000 0.280 226 L C 0.711 177.713 176.870 0.221 0.000 1.223 226 L CA 0.961 55.892 54.840 0.152 0.000 0.864 226 L CB 0.255 42.501 42.059 0.312 0.000 1.118 226 L HN 0.363 nan 8.230 nan 0.000 0.494 227 R N 1.408 122.038 120.500 0.217 0.000 2.561 227 R HA 0.433 4.774 4.340 0.002 0.000 0.297 227 R C -0.569 175.909 176.300 0.296 0.000 0.969 227 R CA -0.677 55.572 56.100 0.248 0.000 0.879 227 R CB 1.715 32.033 30.300 0.030 0.000 1.178 227 R HN 0.580 nan 8.270 nan 0.000 0.445 228 S N 1.504 117.381 115.700 0.294 0.000 2.549 228 S HA 0.425 4.896 4.470 0.002 0.000 0.283 228 S C -0.265 174.406 174.600 0.117 0.000 1.320 228 S CA -0.165 58.109 58.200 0.125 0.000 1.058 228 S CB 1.136 64.365 63.200 0.048 0.000 0.882 228 S HN 0.687 nan 8.310 nan 0.000 0.498 229 A N 2.838 125.689 122.820 0.052 0.000 2.606 229 A HA 0.830 5.151 4.320 0.002 0.000 0.293 229 A C -1.236 176.387 177.584 0.064 0.000 1.082 229 A CA -0.654 51.360 52.037 -0.039 0.000 0.685 229 A CB 1.211 20.127 19.000 -0.141 0.000 1.284 229 A HN 0.793 nan 8.150 nan 0.000 0.408 230 I N 0.506 121.109 120.570 0.055 0.000 2.656 230 I HA 0.614 4.785 4.170 0.002 0.000 0.292 230 I C -1.064 175.172 176.117 0.199 0.000 1.144 230 I CA -0.130 61.314 61.300 0.240 0.000 1.038 230 I CB 2.413 40.511 38.000 0.162 0.000 1.244 230 I HN 0.616 nan 8.210 nan 0.000 0.420 231 T N 6.248 120.958 114.554 0.260 0.000 2.779 231 T HA 0.472 4.823 4.350 0.002 0.000 0.280 231 T C -0.741 173.779 174.700 -0.300 0.000 0.987 231 T CA -0.383 61.708 62.100 -0.015 0.000 0.966 231 T CB 1.609 70.458 68.868 -0.031 0.000 0.933 231 T HN 0.258 nan 8.240 nan 0.000 0.442 232 V N 4.975 124.616 119.914 -0.454 0.000 2.334 232 V HA 0.468 4.589 4.120 0.002 0.000 0.281 232 V C -0.492 175.269 176.094 -0.555 0.000 1.016 232 V CA -0.806 61.235 62.300 -0.431 0.000 0.832 232 V CB 0.059 31.593 31.823 -0.481 0.000 0.999 232 V HN 0.725 nan 8.190 nan 0.000 0.439 233 F N 5.246 125.107 119.950 -0.148 0.000 2.362 233 F HA 0.519 5.047 4.527 0.002 0.000 0.311 233 F C -1.810 173.887 175.800 -0.171 0.000 1.161 233 F CA -2.473 55.375 58.000 -0.253 0.000 1.085 233 F CB 0.230 39.084 39.000 -0.244 0.000 1.311 233 F HN 0.287 nan 8.300 nan 0.000 0.524 234 P HA -0.002 nan 4.420 nan 0.000 0.266 234 P C -1.004 176.339 177.300 0.072 0.000 1.195 234 P CA -0.194 62.822 63.100 -0.139 0.000 0.768 234 P CB 0.226 31.653 31.700 -0.455 0.000 0.838 235 Q N 3.560 123.393 119.800 0.054 0.000 2.492 235 Q HA 0.143 4.484 4.340 0.002 0.000 0.238 235 Q C -0.158 175.783 176.000 -0.099 0.000 1.045 235 Q CA -0.395 55.240 55.803 -0.280 0.000 0.934 235 Q CB 0.514 28.842 28.738 -0.684 0.000 1.276 235 Q HN 0.341 nan 8.270 nan 0.000 0.521 236 R N 0.145 120.551 120.500 -0.157 0.000 2.679 236 R HA 0.397 4.738 4.340 0.002 0.000 0.268 236 R C -0.613 175.645 176.300 -0.071 0.000 1.044 236 R CA 0.338 56.402 56.100 -0.059 0.000 1.105 236 R CB 0.282 30.534 30.300 -0.082 0.000 0.989 236 R HN 0.726 nan 8.270 nan 0.000 0.447 237 A N 3.226 126.039 122.820 -0.012 0.000 2.393 237 A HA 0.447 4.768 4.320 0.002 0.000 0.306 237 A C -1.788 175.793 177.584 -0.005 0.000 1.050 237 A CA -1.534 50.498 52.037 -0.009 0.000 0.724 237 A CB 1.510 20.532 19.000 0.037 0.000 1.248 237 A HN 0.463 nan 8.150 nan 0.000 0.424 238 P HA -0.200 nan 4.420 nan 0.000 0.216 238 P C 1.634 178.936 177.300 0.003 0.000 1.154 238 P CA 2.282 65.379 63.100 -0.005 0.000 0.865 238 P CB 0.004 31.703 31.700 -0.002 0.000 0.789 239 G N 0.021 108.828 108.800 0.012 0.000 2.421 239 G HA2 -0.156 3.805 3.960 0.002 0.000 0.216 239 G HA3 -0.156 3.805 3.960 0.002 0.000 0.216 239 G C 0.920 175.826 174.900 0.010 0.000 1.171 239 G CA 0.741 45.849 45.100 0.014 0.000 0.775 239 G HN 0.426 nan 8.290 nan 0.000 0.543 240 R N -1.150 119.357 120.500 0.012 0.000 2.923 240 R HA 0.686 5.027 4.340 0.002 0.000 0.252 240 R C 0.396 176.695 176.300 -0.001 0.000 1.130 240 R CA -0.255 55.848 56.100 0.005 0.000 1.043 240 R CB 0.141 30.444 30.300 0.004 0.000 1.205 240 R HN 0.094 nan 8.270 nan 0.000 0.495 241 G N -0.060 108.730 108.800 -0.017 0.000 2.636 241 G HA2 0.173 4.134 3.960 0.002 0.000 0.246 241 G HA3 0.173 4.134 3.960 0.002 0.000 0.246 241 G C -0.840 174.044 174.900 -0.027 0.000 1.216 241 G CA -0.498 44.590 45.100 -0.020 0.000 0.854 241 G HN 0.579 nan 8.290 nan 0.000 0.572 242 D N -0.337 120.064 120.400 0.002 0.000 2.304 242 D HA 0.252 4.893 4.640 0.002 0.000 0.247 242 D C 0.061 176.374 176.300 0.022 0.000 1.089 242 D CA 0.072 54.106 54.000 0.057 0.000 0.910 242 D CB 0.914 41.756 40.800 0.070 0.000 1.199 242 D HN 0.102 nan 8.370 nan 0.000 0.426 243 F N 1.721 121.700 119.950 0.049 0.000 2.538 243 F HA 0.183 4.711 4.527 0.002 0.000 0.371 243 F C 1.259 177.090 175.800 0.052 0.000 1.087 243 F CA 0.349 58.371 58.000 0.036 0.000 1.250 243 F CB 0.430 39.449 39.000 0.031 0.000 1.110 243 F HN -0.170 nan 8.300 nan 0.000 0.570 244 R N 3.573 124.199 120.500 0.209 0.000 2.626 244 R HA 0.490 4.831 4.340 0.002 0.000 0.274 244 R C -1.222 175.215 176.300 0.229 0.000 1.031 244 R CA -0.911 55.314 56.100 0.208 0.000 0.898 244 R CB 2.130 32.570 30.300 0.232 0.000 1.222 244 R HN 0.602 nan 8.270 nan 0.000 0.455 245 I N 1.963 122.644 120.570 0.185 0.000 2.321 245 I HA 0.173 4.344 4.170 0.002 0.000 0.291 245 I C 0.566 176.865 176.117 0.303 0.000 0.998 245 I CA -0.369 61.044 61.300 0.188 0.000 1.227 245 I CB 1.122 39.172 38.000 0.083 0.000 1.368 245 I HN 0.525 nan 8.210 nan 0.000 0.466 246 W N 3.439 124.759 121.300 0.032 0.000 2.436 246 W HA -0.032 4.629 4.660 0.002 0.000 0.284 246 W C 0.911 177.523 176.519 0.155 0.000 1.225 246 W CA 0.027 57.450 57.345 0.131 0.000 1.271 246 W CB -0.757 28.761 29.460 0.097 0.000 1.114 246 W HN 0.402 nan 8.180 nan 0.000 0.559 247 N N 0.110 118.963 118.700 0.255 0.000 2.454 247 N HA -0.002 4.739 4.740 0.002 0.000 0.254 247 N C 1.323 176.885 175.510 0.085 0.000 1.228 247 N CA 0.884 54.011 53.050 0.129 0.000 0.900 247 N CB 0.807 39.308 38.487 0.022 0.000 1.089 247 N HN -0.082 nan 8.380 nan 0.000 0.449 248 S N 1.070 116.817 115.700 0.079 0.000 2.436 248 S HA -0.022 4.448 4.470 0.002 0.000 0.228 248 S C 0.316 174.905 174.600 -0.018 0.000 1.014 248 S CA 0.593 58.821 58.200 0.047 0.000 0.950 248 S CB 0.084 63.348 63.200 0.106 0.000 0.784 248 S HN 0.649 nan 8.310 nan 0.000 0.504 249 Q N -0.640 119.135 119.800 -0.042 0.000 2.421 249 Q HA 0.524 4.865 4.340 0.002 0.000 0.280 249 Q C 0.243 176.151 176.000 -0.155 0.000 1.085 249 Q CA -0.579 55.155 55.803 -0.114 0.000 0.807 249 Q CB 1.978 30.669 28.738 -0.079 0.000 1.405 249 Q HN 0.104 nan 8.270 nan 0.000 0.419 250 L N 0.090 121.195 121.223 -0.197 0.000 2.083 250 L HA -0.001 4.340 4.340 0.002 0.000 0.209 250 L C 0.371 177.087 176.870 -0.256 0.000 1.083 250 L CA 0.880 55.605 54.840 -0.192 0.000 0.752 250 L CB 0.102 42.043 42.059 -0.197 0.000 0.899 250 L HN 0.285 nan 8.230 nan 0.000 0.433 251 V N 0.517 120.186 119.914 -0.409 0.000 2.444 251 V HA 0.463 4.584 4.120 0.002 0.000 0.294 251 V C -0.196 175.299 176.094 -0.999 0.000 1.022 251 V CA -0.652 61.233 62.300 -0.691 0.000 0.850 251 V CB 1.643 32.951 31.823 -0.858 0.000 0.992 251 V HN 0.208 nan 8.190 nan 0.000 0.426 252 R N 2.518 122.584 120.500 -0.723 0.000 2.764 252 R HA 0.594 4.935 4.340 0.002 0.000 0.270 252 R C -1.844 174.200 176.300 -0.427 0.000 1.014 252 R CA -0.947 54.828 56.100 -0.542 0.000 0.904 252 R CB 2.459 32.653 30.300 -0.176 0.000 1.236 252 R HN 0.544 nan 8.270 nan 0.000 0.466 253 Y N 0.240 120.529 120.300 -0.018 0.000 2.334 253 Y HA 0.473 5.024 4.550 0.002 0.000 0.328 253 Y C 0.745 176.628 175.900 -0.029 0.000 1.130 253 Y CA -0.757 57.359 58.100 0.026 0.000 1.163 253 Y CB 1.346 39.899 38.460 0.155 0.000 1.207 253 Y HN 0.692 nan 8.280 nan 0.000 0.471 254 A N 1.379 124.251 122.820 0.086 0.000 2.466 254 A HA 0.547 4.868 4.320 0.002 0.000 0.238 254 A C 0.545 177.935 177.584 -0.322 0.000 1.074 254 A CA 0.344 52.266 52.037 -0.192 0.000 0.774 254 A CB -0.302 18.494 19.000 -0.340 0.000 1.015 254 A HN 0.939 nan 8.150 nan 0.000 0.498 255 G N 0.111 108.680 108.800 -0.386 0.000 2.626 255 G HA2 0.551 4.512 3.960 0.002 0.000 0.304 255 G HA3 0.551 4.512 3.960 0.002 0.000 0.304 255 G C -1.317 173.395 174.900 -0.313 0.000 1.385 255 G CA -0.264 44.651 45.100 -0.309 0.000 0.957 255 G HN 0.500 nan 8.290 nan 0.000 0.504 256 Y N 1.317 121.632 120.300 0.025 0.000 2.369 256 Y HA 0.431 4.982 4.550 0.002 0.000 0.337 256 Y C 0.869 176.774 175.900 0.007 0.000 0.961 256 Y CA -1.131 56.985 58.100 0.027 0.000 1.186 256 Y CB 1.466 39.939 38.460 0.021 0.000 1.139 256 Y HN 0.561 nan 8.280 nan 0.000 0.494 257 R N 3.490 124.076 120.500 0.143 0.000 2.404 257 R HA 0.075 4.416 4.340 0.002 0.000 0.315 257 R C -0.214 176.134 176.300 0.079 0.000 1.032 257 R CA -0.149 56.002 56.100 0.085 0.000 0.992 257 R CB 0.339 30.678 30.300 0.065 0.000 0.959 257 R HN 0.605 nan 8.270 nan 0.000 0.428 258 Q N 2.504 122.338 119.800 0.056 0.000 2.237 258 Q HA 0.029 4.370 4.340 0.002 0.000 0.219 258 Q C 0.904 176.917 176.000 0.022 0.000 0.999 258 Q CA -0.427 55.398 55.803 0.036 0.000 0.959 258 Q CB 0.746 29.500 28.738 0.027 0.000 1.173 258 Q HN 0.651 nan 8.270 nan 0.000 0.527 259 Q N 0.910 120.716 119.800 0.011 0.000 2.096 259 Q HA -0.151 4.190 4.340 0.002 0.000 0.204 259 Q C 0.763 176.768 176.000 0.008 0.000 0.982 259 Q CA 1.516 57.322 55.803 0.006 0.000 0.850 259 Q CB -0.072 28.665 28.738 -0.002 0.000 0.901 259 Q HN 0.682 nan 8.270 nan 0.000 0.422 260 D N -1.044 119.361 120.400 0.008 0.000 2.344 260 D HA 0.099 4.740 4.640 0.002 0.000 0.242 260 D C 0.965 177.272 176.300 0.012 0.000 1.159 260 D CA 0.671 54.676 54.000 0.008 0.000 0.859 260 D CB -0.051 40.752 40.800 0.005 0.000 0.925 260 D HN 0.343 nan 8.370 nan 0.000 0.510 261 G N 1.214 110.024 108.800 0.016 0.000 2.220 261 G HA2 -0.360 3.601 3.960 0.002 0.000 0.269 261 G HA3 -0.360 3.601 3.960 0.002 0.000 0.269 261 G C 0.590 175.502 174.900 0.020 0.000 0.977 261 G CA 0.735 45.846 45.100 0.019 0.000 0.634 261 G HN 0.695 nan 8.290 nan 0.000 0.539 262 S N -1.071 114.639 115.700 0.018 0.000 2.634 262 S HA 0.725 5.196 4.470 0.002 0.000 0.261 262 S C 0.108 174.718 174.600 0.018 0.000 1.271 262 S CA -0.032 58.178 58.200 0.015 0.000 0.985 262 S CB 2.306 65.513 63.200 0.012 0.000 0.968 262 S HN 1.071 nan 8.310 nan 0.000 0.568 263 V N 1.277 121.194 119.914 0.005 0.000 2.604 263 V HA 0.610 4.731 4.120 0.002 0.000 0.305 263 V C -0.063 176.024 176.094 -0.012 0.000 1.043 263 V CA -0.903 61.397 62.300 -0.000 0.000 0.888 263 V CB 1.540 33.343 31.823 -0.033 0.000 0.995 263 V HN 0.982 nan 8.190 nan 0.000 0.429 264 R N 2.992 123.513 120.500 0.035 0.000 2.294 264 R HA 0.744 5.085 4.340 0.002 0.000 0.319 264 R C 0.381 176.682 176.300 0.002 0.000 0.984 264 R CA 0.973 57.100 56.100 0.045 0.000 0.861 264 R CB 0.922 31.301 30.300 0.133 0.000 1.104 264 R HN 1.323 nan 8.270 nan 0.000 0.451 265 G N 2.777 111.497 108.800 -0.134 0.000 2.466 265 G HA2 -0.228 3.733 3.960 0.002 0.000 0.218 265 G HA3 -0.228 3.733 3.960 0.002 0.000 0.218 265 G C -1.370 173.199 174.900 -0.553 0.000 1.237 265 G CA -0.057 44.895 45.100 -0.248 0.000 0.954 265 G HN 0.704 nan 8.290 nan 0.000 0.580 266 D N 1.511 121.682 120.400 -0.382 0.000 2.347 266 D HA 0.559 5.200 4.640 0.002 0.000 0.235 266 D C -1.043 175.140 176.300 -0.194 0.000 1.149 266 D CA -1.964 51.799 54.000 -0.394 0.000 0.850 266 D CB 1.513 42.363 40.800 0.083 0.000 1.061 266 D HN -0.009 nan 8.370 nan 0.000 0.487 267 P HA -0.034 nan 4.420 nan 0.000 0.222 267 P C 0.898 178.203 177.300 0.009 0.000 1.147 267 P CA 0.698 63.756 63.100 -0.070 0.000 0.790 267 P CB 0.239 31.909 31.700 -0.051 0.000 0.780 268 A N -0.334 122.509 122.820 0.038 0.000 2.125 268 A HA -0.136 4.185 4.320 0.002 0.000 0.219 268 A C 1.597 179.242 177.584 0.102 0.000 1.156 268 A CA 1.404 53.500 52.037 0.099 0.000 0.671 268 A CB -0.862 18.218 19.000 0.134 0.000 0.794 268 A HN 0.160 nan 8.150 nan 0.000 0.459 269 N N -0.779 117.957 118.700 0.060 0.000 2.235 269 N HA 0.143 4.884 4.740 0.002 0.000 0.231 269 N C 1.039 176.555 175.510 0.010 0.000 1.177 269 N CA 0.161 53.240 53.050 0.049 0.000 0.874 269 N CB 0.746 39.250 38.487 0.029 0.000 1.097 269 N HN 0.175 nan 8.380 nan 0.000 0.518 270 V N 1.254 121.179 119.914 0.018 0.000 2.287 270 V HA -0.236 3.885 4.120 0.002 0.000 0.248 270 V C 2.166 178.276 176.094 0.028 0.000 1.053 270 V CA 1.784 64.091 62.300 0.013 0.000 1.027 270 V CB -0.191 31.651 31.823 0.031 0.000 0.646 270 V HN 0.328 nan 8.190 nan 0.000 0.447 271 E N -0.533 119.705 120.200 0.064 0.000 2.031 271 E HA -0.241 4.110 4.350 0.002 0.000 0.193 271 E C 2.149 178.696 176.600 -0.088 0.000 0.994 271 E CA 1.649 58.077 56.400 0.048 0.000 0.800 271 E CB -0.234 29.590 29.700 0.206 0.000 0.752 271 E HN 0.548 nan 8.360 nan 0.000 0.447 272 I N 1.029 121.559 120.570 -0.067 0.000 2.286 272 I HA -0.246 3.925 4.170 0.002 0.000 0.248 272 I C 2.082 178.128 176.117 -0.118 0.000 1.115 272 I CA 1.462 62.662 61.300 -0.167 0.000 1.392 272 I CB -0.164 37.813 38.000 -0.038 0.000 1.065 272 I HN 0.032 nan 8.210 nan 0.000 0.418 273 T N 0.107 114.625 114.554 -0.060 0.000 2.684 273 T HA -0.227 4.124 4.350 0.002 0.000 0.267 273 T C 1.779 176.529 174.700 0.084 0.000 1.036 273 T CA 1.962 64.062 62.100 0.001 0.000 1.148 273 T CB -0.342 68.503 68.868 -0.038 0.000 0.863 273 T HN 0.458 nan 8.240 nan 0.000 0.436 274 E N 0.456 120.681 120.200 0.041 0.000 2.110 274 E HA -0.022 4.329 4.350 0.002 0.000 0.193 274 E C 2.179 178.793 176.600 0.023 0.000 0.988 274 E CA 0.657 57.088 56.400 0.051 0.000 0.804 274 E CB -0.240 29.476 29.700 0.028 0.000 0.745 274 E HN 0.406 nan 8.360 nan 0.000 0.458 275 L N 0.027 121.216 121.223 -0.056 0.000 2.056 275 L HA -0.230 4.111 4.340 0.002 0.000 0.207 275 L C 2.482 179.395 176.870 0.071 0.000 1.078 275 L CA 0.723 55.538 54.840 -0.040 0.000 0.749 275 L CB -0.313 41.607 42.059 -0.232 0.000 0.901 275 L HN 0.343 nan 8.230 nan 0.000 0.433 276 C N -0.032 119.279 119.300 0.018 0.000 2.432 276 C HA -0.153 4.308 4.460 0.002 0.000 0.277 276 C C 2.707 177.840 174.990 0.237 0.000 1.249 276 C CA 0.477 59.526 59.018 0.051 0.000 1.725 276 C CB -0.632 27.050 27.740 -0.096 0.000 2.028 276 C HN 0.424 nan 8.230 nan 0.000 0.477 277 I N 0.590 121.331 120.570 0.284 0.000 2.208 277 I HA -0.276 3.895 4.170 0.002 0.000 0.245 277 I C 2.792 178.969 176.117 0.099 0.000 1.097 277 I CA 1.695 63.129 61.300 0.223 0.000 1.363 277 I CB -0.767 37.337 38.000 0.173 0.000 1.051 277 I HN 0.490 nan 8.210 nan 0.000 0.413 278 Q N 0.596 120.432 119.800 0.059 0.000 2.291 278 Q HA -0.212 4.129 4.340 0.002 0.000 0.205 278 Q C 1.101 177.009 176.000 -0.153 0.000 0.970 278 Q CA 1.485 57.261 55.803 -0.044 0.000 0.876 278 Q CB 0.009 28.713 28.738 -0.056 0.000 0.935 278 Q HN 0.602 nan 8.270 nan 0.000 0.455 279 H N -1.617 117.422 119.070 -0.053 0.000 2.519 279 H HA 0.254 4.811 4.556 0.002 0.000 0.289 279 H C 0.646 175.934 175.328 -0.067 0.000 1.040 279 H CA 0.680 56.669 56.048 -0.098 0.000 1.165 279 H CB 0.841 30.496 29.762 -0.179 0.000 1.462 279 H HN 0.479 nan 8.280 nan 0.000 0.555 280 G N -0.393 108.437 108.800 0.051 0.000 2.179 280 G HA2 -0.260 3.701 3.960 0.002 0.000 0.220 280 G HA3 -0.260 3.701 3.960 0.002 0.000 0.220 280 G C -0.026 174.938 174.900 0.106 0.000 0.990 280 G CA -0.198 44.923 45.100 0.036 0.000 0.646 280 G HN 0.355 nan 8.290 nan 0.000 0.517 281 W N 2.856 124.130 121.300 -0.045 0.000 2.216 281 W HA 0.602 5.263 4.660 0.002 0.000 0.326 281 W C 0.382 176.893 176.519 -0.013 0.000 1.319 281 W CA 0.509 57.834 57.345 -0.032 0.000 1.213 281 W CB 0.648 30.096 29.460 -0.019 0.000 1.171 281 W HN 0.054 nan 8.180 nan 0.000 0.557 282 T N 9.655 123.894 114.554 -0.525 0.000 2.723 282 T HA 0.207 4.558 4.350 0.002 0.000 0.297 282 T C -2.097 171.836 174.700 -1.279 0.000 0.925 282 T CA -0.909 60.815 62.100 -0.628 0.000 1.030 282 T CB 0.469 69.115 68.868 -0.370 0.000 0.905 282 T HN 0.214 nan 8.240 nan 0.000 0.502 283 P HA 0.345 nan 4.420 nan 0.000 0.276 283 P C 0.538 177.435 177.300 -0.672 0.000 1.244 283 P CA -0.371 61.995 63.100 -1.223 0.000 0.801 283 P CB 0.836 32.261 31.700 -0.459 0.000 1.006 284 G N 1.212 109.792 108.800 -0.366 0.000 2.504 284 G HA2 0.240 4.201 3.960 0.002 0.000 0.257 284 G HA3 0.240 4.201 3.960 0.002 0.000 0.257 284 G C 0.253 174.892 174.900 -0.435 0.000 1.451 284 G CA -0.417 44.575 45.100 -0.179 0.000 1.059 284 G HN 0.694 nan 8.290 nan 0.000 0.550 285 N N -1.359 117.175 118.700 -0.278 0.000 2.286 285 N HA 0.216 4.957 4.740 0.002 0.000 0.245 285 N C 0.337 175.804 175.510 -0.072 0.000 1.363 285 N CA 0.141 52.958 53.050 -0.390 0.000 0.822 285 N CB 0.287 38.601 38.487 -0.289 0.000 1.345 285 N HN 0.668 nan 8.380 nan 0.000 0.494 286 G N 0.106 108.976 108.800 0.118 0.000 2.531 286 G HA2 0.383 4.344 3.960 0.002 0.000 0.313 286 G HA3 0.383 4.344 3.960 0.002 0.000 0.313 286 G C 0.404 175.403 174.900 0.166 0.000 1.238 286 G CA -0.745 44.441 45.100 0.143 0.000 0.994 286 G HN 0.120 nan 8.290 nan 0.000 0.493 287 R N -1.251 119.253 120.500 0.005 0.000 2.246 287 R HA 0.139 4.480 4.340 0.002 0.000 0.199 287 R C -0.164 175.741 176.300 -0.659 0.000 0.984 287 R CA 0.628 56.553 56.100 -0.292 0.000 1.015 287 R CB 0.130 30.156 30.300 -0.457 0.000 0.930 287 R HN 0.386 nan 8.270 nan 0.000 0.475 288 F N 0.570 120.474 119.950 -0.076 0.000 2.619 288 F HA 0.246 4.774 4.527 0.002 0.000 0.382 288 F C -0.779 174.934 175.800 -0.145 0.000 1.466 288 F CA -1.177 56.490 58.000 -0.556 0.000 1.137 288 F CB 0.615 39.143 39.000 -0.785 0.000 1.205 288 F HN -0.284 nan 8.300 nan 0.000 0.525 289 D N 1.569 122.125 120.400 0.260 0.000 2.316 289 D HA 0.194 4.835 4.640 0.002 0.000 0.245 289 D C 0.225 176.796 176.300 0.451 0.000 1.171 289 D CA 0.125 54.358 54.000 0.388 0.000 0.856 289 D CB 2.068 43.158 40.800 0.483 0.000 1.090 289 D HN -0.077 nan 8.370 nan 0.000 0.476 290 V N 3.874 124.026 119.914 0.398 0.000 2.540 290 V HA -0.032 4.089 4.120 0.002 0.000 0.297 290 V C 1.020 177.132 176.094 0.030 0.000 1.024 290 V CA -0.164 62.248 62.300 0.187 0.000 1.105 290 V CB 0.174 32.061 31.823 0.106 0.000 0.938 290 V HN 0.356 nan 8.190 nan 0.000 0.482 291 L N 8.416 129.550 121.223 -0.147 0.000 2.452 291 L HA 0.321 4.662 4.340 0.002 0.000 0.267 291 L C -1.621 174.986 176.870 -0.439 0.000 1.188 291 L CA -1.355 53.244 54.840 -0.402 0.000 0.821 291 L CB 0.850 42.708 42.059 -0.334 0.000 1.102 291 L HN 0.497 nan 8.230 nan 0.000 0.470 292 P HA 0.190 nan 4.420 nan 0.000 0.276 292 P C -1.075 176.036 177.300 -0.314 0.000 1.261 292 P CA -0.443 62.362 63.100 -0.492 0.000 0.800 292 P CB 0.789 32.043 31.700 -0.744 0.000 1.066 293 L N 0.817 121.949 121.223 -0.151 0.000 2.312 293 L HA 0.387 4.728 4.340 0.002 0.000 0.281 293 L C 0.426 177.237 176.870 -0.100 0.000 1.070 293 L CA -0.703 54.097 54.840 -0.066 0.000 0.805 293 L CB 0.415 42.518 42.059 0.073 0.000 1.174 293 L HN 0.195 nan 8.230 nan 0.000 0.434 294 L N 4.971 126.117 121.223 -0.128 0.000 2.276 294 L HA 0.497 4.838 4.340 0.002 0.000 0.286 294 L C -0.650 176.112 176.870 -0.181 0.000 1.024 294 L CA -0.180 54.496 54.840 -0.274 0.000 0.826 294 L CB 1.095 42.884 42.059 -0.449 0.000 1.211 294 L HN 0.444 nan 8.230 nan 0.000 0.422 295 L N 3.991 125.145 121.223 -0.115 0.000 2.346 295 L HA 0.542 4.883 4.340 0.002 0.000 0.276 295 L C -0.427 176.382 176.870 -0.102 0.000 1.006 295 L CA -0.477 54.349 54.840 -0.023 0.000 0.817 295 L CB 2.042 44.156 42.059 0.091 0.000 1.272 295 L HN 0.559 nan 8.230 nan 0.000 0.421 296 Q N 2.328 122.100 119.800 -0.047 0.000 2.327 296 Q HA 0.677 5.018 4.340 0.002 0.000 0.270 296 Q C -1.070 174.879 176.000 -0.085 0.000 1.022 296 Q CA -0.529 55.238 55.803 -0.059 0.000 0.773 296 Q CB 2.147 30.945 28.738 0.100 0.000 1.251 296 Q HN 0.785 nan 8.270 nan 0.000 0.457 297 A N 4.897 127.611 122.820 -0.177 0.000 2.286 297 A HA 0.650 4.971 4.320 0.002 0.000 0.286 297 A C -2.408 174.914 177.584 -0.436 0.000 1.097 297 A CA -1.604 50.156 52.037 -0.462 0.000 0.821 297 A CB 0.124 18.963 19.000 -0.268 0.000 1.076 297 A HN 0.622 nan 8.150 nan 0.000 0.490 298 P HA 0.014 nan 4.420 nan 0.000 0.260 298 P C -0.582 176.619 177.300 -0.165 0.000 1.172 298 P CA 0.857 63.753 63.100 -0.341 0.000 0.760 298 P CB 0.114 31.616 31.700 -0.331 0.000 0.773 299 D N -0.039 120.310 120.400 -0.084 0.000 2.882 299 D HA -0.182 4.459 4.640 0.002 0.000 0.229 299 D C -0.004 176.278 176.300 -0.030 0.000 1.167 299 D CA 1.270 55.249 54.000 -0.034 0.000 0.759 299 D CB -0.487 40.297 40.800 -0.028 0.000 1.088 299 D HN 0.466 nan 8.370 nan 0.000 0.425 300 E N -0.528 119.644 120.200 -0.046 0.000 2.244 300 E HA 0.654 5.005 4.350 0.002 0.000 0.266 300 E C 0.106 176.685 176.600 -0.035 0.000 0.914 300 E CA -0.750 55.624 56.400 -0.044 0.000 0.794 300 E CB 1.648 31.307 29.700 -0.069 0.000 1.210 300 E HN 0.148 nan 8.360 nan 0.000 0.414 301 A N 3.273 126.070 122.820 -0.038 0.000 2.498 301 A HA 0.297 4.618 4.320 0.002 0.000 0.239 301 A C -1.950 175.510 177.584 -0.207 0.000 1.068 301 A CA -0.781 51.217 52.037 -0.065 0.000 0.766 301 A CB -0.602 18.389 19.000 -0.014 0.000 1.003 301 A HN 0.285 nan 8.150 nan 0.000 0.497 302 P HA 0.158 nan 4.420 nan 0.000 0.269 302 P C -0.532 176.452 177.300 -0.526 0.000 1.215 302 P CA 0.154 62.840 63.100 -0.689 0.000 0.780 302 P CB 0.653 31.432 31.700 -1.536 0.000 0.898 303 E N 0.453 120.408 120.200 -0.408 0.000 2.212 303 E HA 0.429 4.780 4.350 0.002 0.000 0.268 303 E C -0.828 175.403 176.600 -0.616 0.000 0.902 303 E CA -1.085 55.045 56.400 -0.450 0.000 0.779 303 E CB 1.657 31.134 29.700 -0.371 0.000 1.172 303 E HN 0.286 nan 8.360 nan 0.000 0.409 304 L N 3.308 124.097 121.223 -0.724 0.000 2.292 304 L HA 0.463 4.804 4.340 0.002 0.000 0.284 304 L C -1.614 174.691 176.870 -0.942 0.000 1.065 304 L CA 0.075 54.547 54.840 -0.613 0.000 0.806 304 L CB 0.214 42.059 42.059 -0.356 0.000 1.175 304 L HN 0.392 nan 8.230 nan 0.000 0.431 305 F N 4.077 123.803 119.950 -0.372 0.000 2.557 305 F HA 0.464 4.992 4.527 0.002 0.000 0.316 305 F C -0.361 175.203 175.800 -0.394 0.000 1.141 305 F CA -0.903 56.749 58.000 -0.580 0.000 0.922 305 F CB 1.847 40.163 39.000 -1.140 0.000 1.194 305 F HN 0.021 nan 8.300 nan 0.000 0.443 306 V N 4.601 124.449 119.914 -0.110 0.000 2.461 306 V HA 0.230 4.351 4.120 0.002 0.000 0.275 306 V C 0.282 176.483 176.094 0.180 0.000 1.047 306 V CA -0.692 61.623 62.300 0.025 0.000 0.955 306 V CB 1.205 33.087 31.823 0.099 0.000 0.988 306 V HN 0.553 nan 8.190 nan 0.000 0.471 307 L N 7.679 129.018 121.223 0.193 0.000 2.462 307 L HA 0.218 4.559 4.340 0.002 0.000 0.272 307 L C -2.005 174.971 176.870 0.177 0.000 1.166 307 L CA -1.384 53.598 54.840 0.237 0.000 0.880 307 L CB 0.495 42.621 42.059 0.111 0.000 1.142 307 L HN 0.458 nan 8.230 nan 0.000 0.473 308 P HA 0.048 nan 4.420 nan 0.000 0.263 308 P C -2.052 175.298 177.300 0.084 0.000 1.195 308 P CA -0.944 62.228 63.100 0.120 0.000 0.762 308 P CB 0.310 32.065 31.700 0.091 0.000 0.799 309 P HA -0.200 nan 4.420 nan 0.000 0.218 309 P C 1.372 178.706 177.300 0.057 0.000 1.148 309 P CA 1.253 64.399 63.100 0.077 0.000 0.822 309 P CB -0.168 31.582 31.700 0.084 0.000 0.784 310 E N 0.122 120.350 120.200 0.048 0.000 2.333 310 E HA -0.148 4.203 4.350 0.002 0.000 0.198 310 E C 1.730 178.345 176.600 0.025 0.000 1.007 310 E CA 0.989 57.409 56.400 0.033 0.000 0.845 310 E CB -1.118 28.598 29.700 0.027 0.000 0.766 310 E HN 0.313 nan 8.360 nan 0.000 0.507 311 L N 0.935 122.173 121.223 0.025 0.000 2.418 311 L HA 0.061 4.402 4.340 0.002 0.000 0.218 311 L C 0.643 177.525 176.870 0.020 0.000 1.125 311 L CA 0.122 54.971 54.840 0.013 0.000 0.835 311 L CB 0.526 42.583 42.059 -0.004 0.000 0.953 311 L HN -0.092 nan 8.230 nan 0.000 0.454 312 V N 1.745 121.677 119.914 0.029 0.000 2.288 312 V HA 0.144 4.265 4.120 0.002 0.000 0.266 312 V C -0.051 176.074 176.094 0.051 0.000 1.048 312 V CA -0.568 61.752 62.300 0.032 0.000 0.842 312 V CB 1.214 33.051 31.823 0.023 0.000 1.064 312 V HN 0.017 nan 8.190 nan 0.000 0.472 313 L N 5.860 127.116 121.223 0.056 0.000 2.360 313 L HA 0.436 4.777 4.340 0.002 0.000 0.276 313 L C 0.207 177.115 176.870 0.064 0.000 1.121 313 L CA 0.780 55.647 54.840 0.044 0.000 0.845 313 L CB 0.431 42.509 42.059 0.031 0.000 1.143 313 L HN 0.649 nan 8.230 nan 0.000 0.452 314 E N 3.200 123.420 120.200 0.033 0.000 2.299 314 E HA 0.612 4.963 4.350 0.002 0.000 0.265 314 E C -1.440 175.112 176.600 -0.079 0.000 0.911 314 E CA -1.034 55.386 56.400 0.033 0.000 0.789 314 E CB 2.445 32.201 29.700 0.094 0.000 1.246 314 E HN 0.350 nan 8.360 nan 0.000 0.427 315 V N 3.064 122.901 119.914 -0.127 0.000 2.376 315 V HA 0.295 4.416 4.120 0.002 0.000 0.287 315 V C -2.319 173.721 176.094 -0.089 0.000 1.015 315 V CA -1.925 60.239 62.300 -0.225 0.000 0.834 315 V CB 1.242 32.681 31.823 -0.640 0.000 1.001 315 V HN 0.545 nan 8.190 nan 0.000 0.428 316 P HA 0.214 nan 4.420 nan 0.000 0.271 316 P C -0.730 176.587 177.300 0.028 0.000 1.216 316 P CA -0.030 63.051 63.100 -0.031 0.000 0.771 316 P CB 0.947 32.636 31.700 -0.018 0.000 0.864 317 L N 3.518 124.790 121.223 0.083 0.000 2.265 317 L HA 0.361 4.702 4.340 0.002 0.000 0.288 317 L C 0.937 177.977 176.870 0.283 0.000 1.058 317 L CA -0.130 54.827 54.840 0.195 0.000 0.809 317 L CB 0.476 42.708 42.059 0.289 0.000 1.179 317 L HN 0.354 nan 8.230 nan 0.000 0.429 318 E N 1.577 121.902 120.200 0.209 0.000 2.378 318 E HA 0.454 4.805 4.350 0.002 0.000 0.265 318 E C -1.184 175.403 176.600 -0.021 0.000 0.932 318 E CA -0.898 55.619 56.400 0.195 0.000 0.795 318 E CB 2.637 32.438 29.700 0.169 0.000 1.296 318 E HN 0.434 nan 8.360 nan 0.000 0.438 319 H N 1.661 120.552 119.070 -0.298 0.000 2.524 319 H HA 0.218 4.775 4.556 0.002 0.000 0.353 319 H C -1.943 173.014 175.328 -0.619 0.000 1.136 319 H CA -2.429 53.270 56.048 -0.581 0.000 1.193 319 H CB 1.943 31.258 29.762 -0.746 0.000 1.558 319 H HN 0.312 nan 8.280 nan 0.000 0.515 320 P HA -0.110 nan 4.420 nan 0.000 0.220 320 P C 0.914 177.990 177.300 -0.373 0.000 1.148 320 P CA 1.623 64.147 63.100 -0.959 0.000 0.803 320 P CB 0.421 31.617 31.700 -0.841 0.000 0.782 321 T N -4.570 109.912 114.554 -0.120 0.000 2.980 321 T HA 0.213 4.564 4.350 0.002 0.000 0.252 321 T C 0.788 175.459 174.700 -0.048 0.000 0.962 321 T CA -0.210 61.876 62.100 -0.024 0.000 0.932 321 T CB -0.542 68.330 68.868 0.006 0.000 1.188 321 T HN -0.066 nan 8.240 nan 0.000 0.500 322 L N 3.470 124.650 121.223 -0.072 0.000 2.334 322 L HA 0.406 4.747 4.340 0.002 0.000 0.286 322 L C 1.317 177.833 176.870 -0.590 0.000 1.108 322 L CA -0.703 53.783 54.840 -0.591 0.000 0.875 322 L CB 0.873 42.212 42.059 -1.200 0.000 1.246 322 L HN 0.228 nan 8.230 nan 0.000 0.439 323 E N 2.950 122.931 120.200 -0.366 0.000 2.153 323 E HA -0.235 4.116 4.350 0.002 0.000 0.194 323 E C 1.666 178.221 176.600 -0.076 0.000 0.988 323 E CA 1.283 57.593 56.400 -0.149 0.000 0.811 323 E CB -0.253 29.435 29.700 -0.021 0.000 0.746 323 E HN 0.763 nan 8.360 nan 0.000 0.466 324 W N -0.205 121.147 121.300 0.087 0.000 2.595 324 W HA 0.115 4.776 4.660 0.002 0.000 0.257 324 W C 1.195 177.765 176.519 0.085 0.000 1.267 324 W CA -0.209 57.175 57.345 0.064 0.000 1.300 324 W CB -0.832 28.645 29.460 0.028 0.000 1.120 324 W HN -0.041 nan 8.180 nan 0.000 0.618 325 F N 3.063 122.855 119.950 -0.262 0.000 2.095 325 F HA -0.122 4.406 4.527 0.001 0.000 0.298 325 F C 2.745 178.583 175.800 0.063 0.000 1.104 325 F CA 2.956 60.896 58.000 -0.099 0.000 1.232 325 F CB -0.755 38.022 39.000 -0.372 0.000 0.987 325 F HN -0.084 nan 8.300 nan 0.000 0.475 326 A N -0.003 122.983 122.820 0.276 0.000 2.032 326 A HA -0.144 4.177 4.320 0.002 0.000 0.221 326 A C 2.255 179.914 177.584 0.125 0.000 1.165 326 A CA 1.719 53.875 52.037 0.198 0.000 0.645 326 A CB -1.460 17.622 19.000 0.136 0.000 0.807 326 A HN 0.464 nan 8.150 nan 0.000 0.453 327 A N -0.620 122.278 122.820 0.132 0.000 2.167 327 A HA 0.229 4.550 4.320 0.002 0.000 0.214 327 A C 1.800 179.427 177.584 0.072 0.000 1.151 327 A CA 0.712 52.813 52.037 0.106 0.000 0.735 327 A CB -0.488 18.591 19.000 0.132 0.000 0.802 327 A HN 0.479 nan 8.150 nan 0.000 0.467 328 L N -0.795 120.446 121.223 0.029 0.000 2.549 328 L HA 0.003 4.344 4.340 0.002 0.000 0.229 328 L C 1.780 178.667 176.870 0.029 0.000 1.158 328 L CA 0.566 55.393 54.840 -0.022 0.000 0.842 328 L CB -0.660 41.283 42.059 -0.192 0.000 0.952 328 L HN 0.556 nan 8.230 nan 0.000 0.452 329 G N 0.385 109.209 108.800 0.040 0.000 2.225 329 G HA2 -0.275 3.686 3.960 0.002 0.000 0.267 329 G HA3 -0.275 3.686 3.960 0.002 0.000 0.267 329 G C 0.022 174.923 174.900 0.002 0.000 1.024 329 G CA -0.104 45.026 45.100 0.051 0.000 0.784 329 G HN 0.111 nan 8.290 nan 0.000 0.507 330 L N 0.205 121.398 121.223 -0.050 0.000 2.395 330 L HA 0.767 5.108 4.340 0.002 0.000 0.269 330 L C 1.045 177.682 176.870 -0.388 0.000 1.133 330 L CA -0.308 54.404 54.840 -0.213 0.000 0.812 330 L CB 0.985 43.038 42.059 -0.010 0.000 1.125 330 L HN 0.636 nan 8.230 nan 0.000 0.452 331 R N 1.682 121.698 120.500 -0.807 0.000 2.734 331 R HA 0.526 4.867 4.340 0.002 0.000 0.271 331 R C -1.744 174.502 176.300 -0.090 0.000 1.021 331 R CA -0.916 54.934 56.100 -0.416 0.000 0.893 331 R CB 1.738 31.775 30.300 -0.439 0.000 1.244 331 R HN 0.588 nan 8.270 nan 0.000 0.464 332 W N 1.527 122.788 121.300 -0.065 0.000 3.062 332 W HA 0.405 5.066 4.660 0.002 0.000 0.336 332 W C -1.187 175.422 176.519 0.151 0.000 1.224 332 W CA -1.036 56.363 57.345 0.091 0.000 1.159 332 W CB 2.194 31.625 29.460 -0.048 0.000 1.454 332 W HN 0.674 nan 8.180 nan 0.000 0.569 333 Y N 0.650 120.919 120.300 -0.052 0.000 2.335 333 Y HA 0.588 5.139 4.550 0.002 0.000 0.323 333 Y C 0.786 176.904 175.900 0.363 0.000 1.224 333 Y CA -0.213 57.907 58.100 0.032 0.000 1.241 333 Y CB 0.365 38.696 38.460 -0.215 0.000 1.235 333 Y HN 0.375 nan 8.280 nan 0.000 0.492 334 A N 2.391 125.452 122.820 0.401 0.000 1.930 334 A HA -0.020 4.301 4.320 0.002 0.000 0.217 334 A C 0.581 178.512 177.584 0.578 0.000 1.175 334 A CA 0.821 53.118 52.037 0.434 0.000 0.627 334 A CB -0.394 18.718 19.000 0.187 0.000 0.815 334 A HN 0.681 nan 8.150 nan 0.000 0.443 335 L N 1.615 123.140 121.223 0.504 0.000 2.276 335 L HA 0.436 4.777 4.340 0.002 0.000 0.286 335 L C -2.614 174.429 176.870 0.289 0.000 1.024 335 L CA -2.365 52.672 54.840 0.328 0.000 0.826 335 L CB 1.657 43.836 42.059 0.199 0.000 1.211 335 L HN -0.038 nan 8.230 nan 0.000 0.422 336 P HA 0.332 nan 4.420 nan 0.000 0.291 336 P C -1.356 175.848 177.300 -0.159 0.000 1.340 336 P CA -0.294 62.673 63.100 -0.223 0.000 0.799 336 P CB 1.265 32.416 31.700 -0.915 0.000 0.917 337 A N 4.508 127.239 122.820 -0.148 0.000 2.646 337 A HA 0.404 4.725 4.320 0.002 0.000 0.312 337 A C -0.249 177.101 177.584 -0.390 0.000 1.245 337 A CA -0.651 51.229 52.037 -0.262 0.000 0.755 337 A CB 0.624 19.498 19.000 -0.211 0.000 1.132 337 A HN 0.293 nan 8.150 nan 0.000 0.458 338 V N 2.734 122.232 119.914 -0.692 0.000 2.521 338 V HA 0.242 4.363 4.120 0.002 0.000 0.286 338 V C 1.253 176.949 176.094 -0.663 0.000 1.034 338 V CA 1.198 63.055 62.300 -0.738 0.000 1.045 338 V CB 1.088 32.271 31.823 -1.067 0.000 0.974 338 V HN 1.067 nan 8.190 nan 0.000 0.480 339 S N 1.765 117.273 115.700 -0.320 0.000 2.733 339 S HA 0.043 4.514 4.470 0.002 0.000 0.247 339 S C 0.838 175.395 174.600 -0.072 0.000 1.043 339 S CA 0.095 58.191 58.200 -0.174 0.000 1.066 339 S CB -0.373 62.759 63.200 -0.114 0.000 1.045 339 S HN 0.907 nan 8.310 nan 0.000 0.586 340 N N 0.452 119.100 118.700 -0.087 0.000 2.205 340 N HA 0.271 5.012 4.740 0.002 0.000 0.201 340 N C 0.207 175.661 175.510 -0.094 0.000 1.128 340 N CA -0.453 52.544 53.050 -0.087 0.000 0.867 340 N CB 0.077 38.493 38.487 -0.119 0.000 0.996 340 N HN 0.279 nan 8.380 nan 0.000 0.503 341 M N 1.456 121.066 119.600 0.016 0.000 2.367 341 M HA 0.297 4.778 4.480 0.002 0.000 0.339 341 M C -0.611 175.812 176.300 0.205 0.000 1.177 341 M CA -0.838 54.536 55.300 0.124 0.000 1.068 341 M CB 2.543 35.306 32.600 0.271 0.000 1.602 341 M HN 0.107 nan 8.290 nan 0.000 0.457 342 L N 3.324 124.654 121.223 0.180 0.000 2.292 342 L HA 0.457 4.798 4.340 0.002 0.000 0.284 342 L C -1.143 175.864 176.870 0.229 0.000 1.065 342 L CA -0.766 54.176 54.840 0.169 0.000 0.806 342 L CB 0.912 43.014 42.059 0.072 0.000 1.175 342 L HN 0.600 nan 8.230 nan 0.000 0.431 343 L N 5.422 126.777 121.223 0.219 0.000 2.265 343 L HA 0.436 4.777 4.340 0.002 0.000 0.289 343 L C -0.490 176.417 176.870 0.061 0.000 1.033 343 L CA 0.198 55.068 54.840 0.050 0.000 0.814 343 L CB 1.101 43.186 42.059 0.044 0.000 1.203 343 L HN 0.617 nan 8.230 nan 0.000 0.423 344 E N 6.645 126.796 120.200 -0.080 0.000 2.133 344 E HA 0.388 4.739 4.350 0.002 0.000 0.274 344 E C -1.541 174.981 176.600 -0.131 0.000 0.930 344 E CA -0.398 55.960 56.400 -0.070 0.000 0.770 344 E CB 1.044 30.703 29.700 -0.069 0.000 1.104 344 E HN 0.738 nan 8.360 nan 0.000 0.403 345 I N 2.684 123.178 120.570 -0.126 0.000 2.478 345 I HA 0.266 4.437 4.170 0.002 0.000 0.287 345 I C 0.832 176.722 176.117 -0.378 0.000 1.042 345 I CA -0.648 60.448 61.300 -0.340 0.000 1.067 345 I CB 2.001 39.757 38.000 -0.406 0.000 1.233 345 I HN 0.790 nan 8.210 nan 0.000 0.431 346 G N 4.148 112.744 108.800 -0.341 0.000 2.283 346 G HA2 -0.149 3.812 3.960 0.002 0.000 0.280 346 G HA3 -0.149 3.812 3.960 0.002 0.000 0.280 346 G C 1.022 175.990 174.900 0.113 0.000 1.029 346 G CA 0.745 45.838 45.100 -0.012 0.000 0.840 346 G HN 1.561 nan 8.290 nan 0.000 0.505 347 G N -2.013 106.795 108.800 0.014 0.000 2.241 347 G HA2 -0.232 3.729 3.960 0.002 0.000 0.244 347 G HA3 -0.232 3.729 3.960 0.002 0.000 0.244 347 G C 0.517 175.371 174.900 -0.077 0.000 0.998 347 G CA 0.501 45.610 45.100 0.015 0.000 0.621 347 G HN 1.305 nan 8.290 nan 0.000 0.519 348 L N 0.756 121.872 121.223 -0.179 0.000 2.375 348 L HA 0.622 4.963 4.340 0.002 0.000 0.271 348 L C 0.322 176.931 176.870 -0.435 0.000 1.107 348 L CA -0.413 54.191 54.840 -0.394 0.000 0.806 348 L CB 1.023 42.725 42.059 -0.596 0.000 1.146 348 L HN 0.187 nan 8.230 nan 0.000 0.447 349 E N 2.228 122.094 120.200 -0.557 0.000 2.199 349 E HA 0.382 4.733 4.350 0.002 0.000 0.265 349 E C -1.555 174.721 176.600 -0.540 0.000 0.882 349 E CA -0.411 55.759 56.400 -0.384 0.000 0.759 349 E CB 1.814 31.399 29.700 -0.191 0.000 1.148 349 E HN 0.268 nan 8.360 nan 0.000 0.412 350 F N 1.908 121.833 119.950 -0.041 0.000 2.293 350 F HA 0.111 4.639 4.527 0.002 0.000 0.370 350 F C 1.485 177.318 175.800 0.056 0.000 1.090 350 F CA -0.531 57.470 58.000 0.002 0.000 1.133 350 F CB 1.204 40.191 39.000 -0.021 0.000 1.360 350 F HN 0.433 nan 8.300 nan 0.000 0.489 351 S N 1.309 117.110 115.700 0.170 0.000 2.481 351 S HA 0.234 4.705 4.470 0.002 0.000 0.231 351 S C 0.783 175.493 174.600 0.184 0.000 0.996 351 S CA 0.308 58.591 58.200 0.140 0.000 0.942 351 S CB 0.058 63.319 63.200 0.100 0.000 0.768 351 S HN 0.502 nan 8.310 nan 0.000 0.520 352 A N 0.509 123.489 122.820 0.267 0.000 2.375 352 A HA 0.834 5.155 4.320 0.002 0.000 0.291 352 A C -0.210 177.610 177.584 0.393 0.000 1.160 352 A CA -0.210 52.010 52.037 0.306 0.000 0.747 352 A CB 1.041 20.212 19.000 0.285 0.000 1.170 352 A HN 0.992 nan 8.150 nan 0.000 0.458 353 A N 4.142 127.147 122.820 0.309 0.000 3.399 353 A HA 0.620 4.941 4.320 0.002 0.000 0.262 353 A C -3.078 174.653 177.584 0.245 0.000 1.145 353 A CA -0.866 51.320 52.037 0.248 0.000 0.916 353 A CB 0.397 19.541 19.000 0.241 0.000 1.360 353 A HN 0.507 nan 8.150 nan 0.000 0.628 354 P HA 0.465 nan 4.420 nan 0.000 0.271 354 P C -0.741 176.582 177.300 0.038 0.000 1.216 354 P CA 0.323 63.402 63.100 -0.034 0.000 0.771 354 P CB 0.382 32.018 31.700 -0.107 0.000 0.864 355 F N -0.230 119.670 119.950 -0.084 0.000 2.588 355 F HA 0.784 5.311 4.527 0.002 0.000 0.314 355 F C -0.686 175.052 175.800 -0.105 0.000 1.069 355 F CA -1.197 56.766 58.000 -0.062 0.000 0.931 355 F CB 1.648 40.496 39.000 -0.254 0.000 1.260 355 F HN 0.391 nan 8.300 nan 0.000 0.465 356 S N 0.351 116.172 115.700 0.202 0.000 2.564 356 S HA 0.928 5.399 4.470 0.002 0.000 0.274 356 S C -0.670 173.925 174.600 -0.010 0.000 1.124 356 S CA -0.202 58.042 58.200 0.075 0.000 0.869 356 S CB 1.446 64.748 63.200 0.170 0.000 1.105 356 S HN 1.394 nan 8.310 nan 0.000 0.472 357 G N 0.136 108.876 108.800 -0.100 0.000 3.364 357 G HA2 0.741 4.702 3.960 0.002 0.000 0.191 357 G HA3 0.741 4.702 3.960 0.002 0.000 0.191 357 G C -1.312 173.617 174.900 0.049 0.000 1.352 357 G CA -0.406 44.574 45.100 -0.202 0.000 0.758 357 G HN 1.056 nan 8.290 nan 0.000 0.730 358 W N -1.654 119.674 121.300 0.047 0.000 3.029 358 W HA 0.805 5.465 4.660 0.002 0.000 0.339 358 W C -1.695 174.850 176.519 0.044 0.000 1.198 358 W CA -2.136 55.253 57.345 0.072 0.000 1.148 358 W CB 0.497 30.036 29.460 0.132 0.000 1.451 358 W HN 0.364 nan 8.180 nan 0.000 0.564 359 Y N 2.650 123.152 120.300 0.337 0.000 2.346 359 Y HA 0.242 4.793 4.550 0.002 0.000 0.330 359 Y C 0.943 176.922 175.900 0.132 0.000 1.178 359 Y CA -0.532 57.648 58.100 0.133 0.000 1.331 359 Y CB 1.151 39.596 38.460 -0.026 0.000 1.253 359 Y HN 0.426 nan 8.280 nan 0.000 0.529 360 M N 2.703 122.466 119.600 0.272 0.000 2.146 360 M HA 0.150 4.631 4.480 0.002 0.000 0.357 360 M C 1.051 177.371 176.300 0.033 0.000 1.261 360 M CA -0.121 55.269 55.300 0.149 0.000 1.106 360 M CB 0.919 33.579 32.600 0.100 0.000 1.612 360 M HN 0.868 nan 8.290 nan 0.000 0.470 361 S N 1.448 117.117 115.700 -0.051 0.000 2.400 361 S HA -0.164 4.307 4.470 0.002 0.000 0.232 361 S C 1.528 175.992 174.600 -0.227 0.000 1.025 361 S CA 1.893 59.968 58.200 -0.208 0.000 0.993 361 S CB -1.217 61.884 63.200 -0.164 0.000 0.808 361 S HN 0.916 nan 8.310 nan 0.000 0.478 362 T N 0.221 114.683 114.554 -0.153 0.000 2.881 362 T HA -0.095 4.256 4.350 0.002 0.000 0.270 362 T C 1.646 176.201 174.700 -0.241 0.000 1.068 362 T CA 1.308 63.268 62.100 -0.232 0.000 1.131 362 T CB -0.561 68.119 68.868 -0.313 0.000 0.871 362 T HN 0.665 nan 8.240 nan 0.000 0.479 363 E N 1.075 121.155 120.200 -0.199 0.000 2.051 363 E HA -0.113 4.238 4.350 0.002 0.000 0.192 363 E C 2.066 178.445 176.600 -0.367 0.000 0.991 363 E CA 1.269 57.556 56.400 -0.189 0.000 0.799 363 E CB -0.311 29.387 29.700 -0.003 0.000 0.748 363 E HN 0.653 nan 8.360 nan 0.000 0.449 364 I N 0.435 120.643 120.570 -0.603 0.000 2.133 364 I HA -0.134 4.037 4.170 0.002 0.000 0.238 364 I C 2.622 178.373 176.117 -0.609 0.000 1.074 364 I CA 1.215 61.960 61.300 -0.925 0.000 1.342 364 I CB -0.613 36.668 38.000 -1.198 0.000 1.053 364 I HN 0.244 nan 8.210 nan 0.000 0.404 365 G N -0.086 108.461 108.800 -0.422 0.000 2.422 365 G HA2 -0.170 3.791 3.960 0.002 0.000 0.218 365 G HA3 -0.170 3.791 3.960 0.002 0.000 0.218 365 G C 1.620 176.401 174.900 -0.199 0.000 1.146 365 G CA 1.522 46.468 45.100 -0.256 0.000 0.769 365 G HN 0.336 nan 8.290 nan 0.000 0.547 366 T N -0.106 114.314 114.554 -0.224 0.000 2.980 366 T HA 0.113 4.464 4.350 0.002 0.000 0.239 366 T C 2.501 177.099 174.700 -0.169 0.000 1.011 366 T CA 0.229 62.222 62.100 -0.178 0.000 1.171 366 T CB 0.089 68.838 68.868 -0.198 0.000 0.873 366 T HN 0.014 nan 8.240 nan 0.000 0.431 367 R N 1.883 122.265 120.500 -0.197 0.000 2.051 367 R HA 0.086 4.427 4.340 0.002 0.000 0.225 367 R C 2.061 178.264 176.300 -0.162 0.000 1.155 367 R CA 1.213 57.211 56.100 -0.170 0.000 0.945 367 R CB -1.062 29.141 30.300 -0.162 0.000 0.840 367 R HN 0.360 nan 8.270 nan 0.000 0.432 368 D N 1.022 121.288 120.400 -0.223 0.000 2.097 368 D HA -0.103 4.538 4.640 0.002 0.000 0.195 368 D C 2.119 178.377 176.300 -0.070 0.000 0.989 368 D CA 1.107 54.992 54.000 -0.192 0.000 0.827 368 D CB -0.095 40.303 40.800 -0.669 0.000 0.966 368 D HN 0.146 nan 8.370 nan 0.000 0.456 369 L N -0.350 120.762 121.223 -0.184 0.000 2.249 369 L HA 0.015 4.356 4.340 0.002 0.000 0.207 369 L C 2.017 178.916 176.870 0.049 0.000 1.090 369 L CA 0.456 55.279 54.840 -0.028 0.000 0.802 369 L CB 0.233 42.240 42.059 -0.087 0.000 0.947 369 L HN 0.080 nan 8.230 nan 0.000 0.453 370 C N -1.727 117.562 119.300 -0.018 0.000 3.019 370 C HA 0.168 4.629 4.460 0.002 0.000 0.295 370 C C 0.703 175.682 174.990 -0.019 0.000 1.256 370 C CA -0.936 58.082 59.018 -0.000 0.000 1.706 370 C CB -0.224 27.503 27.740 -0.022 0.000 2.153 370 C HN 0.300 nan 8.230 nan 0.000 0.618 371 D N 2.577 122.934 120.400 -0.072 0.000 2.525 371 D HA 0.038 4.679 4.640 0.002 0.000 0.235 371 D C -1.442 174.824 176.300 -0.056 0.000 1.137 371 D CA -0.839 53.090 54.000 -0.120 0.000 0.868 371 D CB 0.581 41.152 40.800 -0.382 0.000 1.180 371 D HN 0.165 nan 8.370 nan 0.000 0.465 372 P HA -0.119 nan 4.420 nan 0.000 0.218 372 P C 0.721 178.101 177.300 0.133 0.000 1.149 372 P CA 1.152 64.322 63.100 0.116 0.000 0.817 372 P CB 0.001 31.790 31.700 0.148 0.000 0.785 373 H N -2.498 116.583 119.070 0.020 0.000 2.524 373 H HA 0.335 4.892 4.556 0.002 0.000 0.280 373 H C 0.886 176.224 175.328 0.017 0.000 1.018 373 H CA -0.033 56.024 56.048 0.016 0.000 1.165 373 H CB -0.046 29.724 29.762 0.015 0.000 1.411 373 H HN -0.012 nan 8.280 nan 0.000 0.569 374 R N -0.187 120.210 120.500 -0.172 0.000 3.066 374 R HA 0.178 4.519 4.340 0.002 0.000 0.143 374 R C 1.109 177.377 176.300 -0.053 0.000 1.187 374 R CA -0.700 55.335 56.100 -0.108 0.000 0.722 374 R CB -0.796 29.453 30.300 -0.085 0.000 1.366 374 R HN 0.098 nan 8.270 nan 0.000 0.421 375 Y N 1.683 122.005 120.300 0.036 0.000 2.421 375 Y HA -0.031 4.520 4.550 0.002 0.000 0.292 375 Y C 0.830 176.759 175.900 0.047 0.000 1.136 375 Y CA 1.292 59.430 58.100 0.063 0.000 1.255 375 Y CB -0.216 38.324 38.460 0.134 0.000 0.991 375 Y HN 0.561 nan 8.280 nan 0.000 0.552 376 N N 0.899 119.690 118.700 0.153 0.000 2.725 376 N HA -0.226 4.515 4.740 0.002 0.000 0.251 376 N C 0.571 176.159 175.510 0.131 0.000 1.031 376 N CA 0.387 53.502 53.050 0.107 0.000 0.720 376 N CB -1.056 37.478 38.487 0.077 0.000 0.930 376 N HN 0.640 nan 8.380 nan 0.000 0.543 377 I N -3.233 117.426 120.570 0.148 0.000 3.684 377 I HA -0.002 4.169 4.170 0.002 0.000 0.304 377 I C 1.813 178.016 176.117 0.143 0.000 1.278 377 I CA -0.292 61.092 61.300 0.140 0.000 1.272 377 I CB -0.046 38.039 38.000 0.142 0.000 1.029 377 I HN 0.096 nan 8.210 nan 0.000 0.458 378 L N 1.908 123.228 121.223 0.161 0.000 1.990 378 L HA -0.233 4.108 4.340 0.002 0.000 0.213 378 L C 2.604 179.670 176.870 0.327 0.000 1.072 378 L CA 2.245 57.215 54.840 0.217 0.000 0.755 378 L CB -0.945 41.217 42.059 0.172 0.000 0.889 378 L HN 0.507 nan 8.230 nan 0.000 0.432 379 E N -1.148 119.245 120.200 0.321 0.000 2.072 379 E HA -0.226 4.125 4.350 0.002 0.000 0.191 379 E C 1.760 178.383 176.600 0.038 0.000 0.985 379 E CA 1.248 57.767 56.400 0.199 0.000 0.801 379 E CB 0.016 29.773 29.700 0.094 0.000 0.750 379 E HN 0.485 nan 8.360 nan 0.000 0.452 380 D N 0.137 120.563 120.400 0.043 0.000 2.106 380 D HA -0.174 4.467 4.640 0.002 0.000 0.191 380 D C 2.074 178.354 176.300 -0.034 0.000 0.997 380 D CA 1.396 55.387 54.000 -0.015 0.000 0.834 380 D CB -0.306 40.496 40.800 0.003 0.000 0.956 380 D HN 0.131 nan 8.370 nan 0.000 0.448 381 V N 1.490 121.437 119.914 0.056 0.000 2.343 381 V HA -0.227 3.894 4.120 0.002 0.000 0.247 381 V C 2.562 178.717 176.094 0.103 0.000 1.051 381 V CA 1.786 64.157 62.300 0.119 0.000 1.036 381 V CB -0.816 31.158 31.823 0.251 0.000 0.654 381 V HN 0.188 nan 8.190 nan 0.000 0.451 382 A N -0.256 122.650 122.820 0.143 0.000 1.940 382 A HA -0.163 4.158 4.320 0.002 0.000 0.219 382 A C 2.374 179.933 177.584 -0.042 0.000 1.176 382 A CA 2.102 54.223 52.037 0.139 0.000 0.631 382 A CB -0.641 18.547 19.000 0.314 0.000 0.814 382 A HN 0.355 nan 8.150 nan 0.000 0.446 383 V N -0.938 118.896 119.914 -0.134 0.000 2.427 383 V HA -0.285 3.836 4.120 0.002 0.000 0.248 383 V C 2.591 178.522 176.094 -0.271 0.000 1.051 383 V CA 1.875 64.055 62.300 -0.201 0.000 1.048 383 V CB -1.049 30.653 31.823 -0.201 0.000 0.666 383 V HN 0.714 nan 8.190 nan 0.000 0.456 384 C N -0.258 118.805 119.300 -0.395 0.000 2.422 384 C HA -0.159 4.302 4.460 0.002 0.000 0.279 384 C C 2.634 177.196 174.990 -0.713 0.000 1.305 384 C CA 1.026 59.546 59.018 -0.829 0.000 1.757 384 C CB -1.036 25.822 27.740 -1.471 0.000 1.962 384 C HN 0.525 nan 8.230 nan 0.000 0.499 385 M N 0.139 119.594 119.600 -0.241 0.000 2.618 385 M HA 0.020 4.501 4.480 0.002 0.000 0.240 385 M C 0.608 176.910 176.300 0.003 0.000 1.123 385 M CA 0.840 56.180 55.300 0.066 0.000 1.060 385 M CB -0.333 32.388 32.600 0.201 0.000 1.535 385 M HN 0.228 nan 8.290 nan 0.000 0.507 386 D N 1.299 121.643 120.400 -0.093 0.000 2.800 386 D HA -0.152 4.489 4.640 0.002 0.000 0.232 386 D C -0.841 175.435 176.300 -0.040 0.000 1.137 386 D CA 0.552 54.505 54.000 -0.078 0.000 0.718 386 D CB -1.036 39.730 40.800 -0.055 0.000 1.084 386 D HN 0.308 nan 8.370 nan 0.000 0.432 387 L N -0.053 121.151 121.223 -0.031 0.000 2.421 387 L HA 0.321 4.662 4.340 0.002 0.000 0.263 387 L C 1.018 177.841 176.870 -0.079 0.000 1.122 387 L CA -0.719 54.124 54.840 0.004 0.000 0.804 387 L CB 0.611 42.734 42.059 0.106 0.000 1.150 387 L HN -0.029 nan 8.230 nan 0.000 0.457 388 D N 0.639 121.013 120.400 -0.044 0.000 2.344 388 D HA 0.020 4.661 4.640 0.002 0.000 0.253 388 D C 0.627 176.772 176.300 -0.258 0.000 1.255 388 D CA 0.171 54.109 54.000 -0.103 0.000 0.894 388 D CB 1.124 41.912 40.800 -0.020 0.000 1.067 388 D HN 0.448 nan 8.370 nan 0.000 0.492 389 T N 3.571 117.825 114.554 -0.500 0.000 3.129 389 T HA 0.045 4.396 4.350 0.002 0.000 0.251 389 T C 1.761 176.127 174.700 -0.558 0.000 1.117 389 T CA 0.247 61.712 62.100 -1.060 0.000 1.034 389 T CB 0.207 68.479 68.868 -0.995 0.000 0.968 389 T HN 0.351 nan 8.240 nan 0.000 0.526 390 R N 0.623 120.984 120.500 -0.232 0.000 2.193 390 R HA 0.097 4.438 4.340 0.002 0.000 0.213 390 R C 1.011 177.338 176.300 0.044 0.000 1.055 390 R CA 0.619 56.672 56.100 -0.078 0.000 0.995 390 R CB 0.238 30.504 30.300 -0.058 0.000 0.893 390 R HN 0.124 nan 8.270 nan 0.000 0.459 391 T N -1.397 113.230 114.554 0.122 0.000 2.900 391 T HA 0.118 4.469 4.350 0.002 0.000 0.295 391 T C 1.132 176.021 174.700 0.315 0.000 1.044 391 T CA -0.616 61.591 62.100 0.178 0.000 0.995 391 T CB 1.847 70.779 68.868 0.107 0.000 1.072 391 T HN 0.186 nan 8.240 nan 0.000 0.473 392 T N 0.537 115.220 114.554 0.215 0.000 2.915 392 T HA -0.067 4.284 4.350 0.002 0.000 0.269 392 T C 1.970 176.714 174.700 0.073 0.000 1.071 392 T CA 1.508 63.683 62.100 0.125 0.000 1.132 392 T CB -0.566 68.326 68.868 0.040 0.000 0.878 392 T HN 0.672 nan 8.240 nan 0.000 0.479 393 S N 1.753 117.506 115.700 0.088 0.000 2.607 393 S HA 0.029 4.500 4.470 0.002 0.000 0.224 393 S C 2.042 176.687 174.600 0.075 0.000 0.969 393 S CA 0.492 58.726 58.200 0.058 0.000 0.927 393 S CB -0.681 62.547 63.200 0.046 0.000 0.772 393 S HN 0.717 nan 8.310 nan 0.000 0.533 394 S N 1.733 117.514 115.700 0.134 0.000 2.522 394 S HA 0.203 4.674 4.470 0.002 0.000 0.227 394 S C 0.992 175.670 174.600 0.130 0.000 0.986 394 S CA 0.193 58.482 58.200 0.148 0.000 0.929 394 S CB -1.003 62.323 63.200 0.210 0.000 0.769 394 S HN 0.628 nan 8.310 nan 0.000 0.529 395 L N 0.809 122.071 121.223 0.065 0.000 3.843 395 L HA -0.180 4.161 4.340 0.002 0.000 0.411 395 L C 1.677 178.538 176.870 -0.015 0.000 1.205 395 L CA 0.705 55.522 54.840 -0.039 0.000 0.945 395 L CB -2.485 39.564 42.059 -0.017 0.000 1.929 395 L HN 0.745 nan 8.230 nan 0.000 0.934 396 W N 0.213 121.523 121.300 0.017 0.000 2.342 396 W HA -0.173 4.488 4.660 0.001 0.000 0.297 396 W C 1.706 178.240 176.519 0.026 0.000 1.213 396 W CA 1.435 58.793 57.345 0.021 0.000 1.251 396 W CB -0.734 28.735 29.460 0.015 0.000 1.136 396 W HN 0.310 nan 8.180 nan 0.000 0.526 397 K N 1.085 121.026 120.400 -0.765 0.000 2.026 397 K HA -0.158 4.163 4.320 0.002 0.000 0.208 397 K C 1.519 177.979 176.600 -0.233 0.000 1.048 397 K CA 2.307 58.215 56.287 -0.632 0.000 0.929 397 K CB -0.454 31.539 32.500 -0.846 0.000 0.713 397 K HN 0.074 nan 8.250 nan 0.000 0.439 398 D N 0.852 121.134 120.400 -0.198 0.000 2.117 398 D HA -0.122 4.519 4.640 0.002 0.000 0.197 398 D C 1.725 178.011 176.300 -0.023 0.000 0.987 398 D CA 1.227 55.169 54.000 -0.096 0.000 0.829 398 D CB 0.037 40.788 40.800 -0.081 0.000 0.961 398 D HN 0.138 nan 8.370 nan 0.000 0.460 399 K N 0.407 120.817 120.400 0.018 0.000 2.031 399 K HA 0.041 4.362 4.320 0.002 0.000 0.205 399 K C 2.210 178.869 176.600 0.098 0.000 1.049 399 K CA 1.028 57.356 56.287 0.069 0.000 0.939 399 K CB -0.109 32.453 32.500 0.103 0.000 0.717 399 K HN 0.075 nan 8.250 nan 0.000 0.438 400 A N 1.568 124.466 122.820 0.131 0.000 1.902 400 A HA -0.110 4.211 4.320 0.002 0.000 0.217 400 A C 2.373 180.033 177.584 0.127 0.000 1.181 400 A CA 1.815 53.957 52.037 0.174 0.000 0.623 400 A CB -0.705 18.440 19.000 0.241 0.000 0.818 400 A HN 0.328 nan 8.150 nan 0.000 0.443 401 A N -0.490 122.365 122.820 0.058 0.000 1.908 401 A HA -0.031 4.290 4.320 0.002 0.000 0.218 401 A C 2.235 179.831 177.584 0.021 0.000 1.181 401 A CA 1.865 53.913 52.037 0.020 0.000 0.627 401 A CB -0.984 17.992 19.000 -0.041 0.000 0.818 401 A HN 0.398 nan 8.150 nan 0.000 0.445 402 V N 0.357 120.288 119.914 0.029 0.000 2.295 402 V HA -0.226 3.895 4.120 0.002 0.000 0.246 402 V C 2.574 178.704 176.094 0.059 0.000 1.049 402 V CA 2.177 64.501 62.300 0.039 0.000 1.024 402 V CB -0.740 31.113 31.823 0.049 0.000 0.648 402 V HN 0.522 nan 8.190 nan 0.000 0.447 403 E N -0.081 120.173 120.200 0.090 0.000 2.110 403 E HA -0.150 4.201 4.350 0.002 0.000 0.193 403 E C 2.118 178.764 176.600 0.076 0.000 0.988 403 E CA 1.237 57.709 56.400 0.119 0.000 0.804 403 E CB -0.345 29.405 29.700 0.082 0.000 0.745 403 E HN 0.591 nan 8.360 nan 0.000 0.458 404 I N 1.337 121.975 120.570 0.112 0.000 2.226 404 I HA -0.296 3.875 4.170 0.002 0.000 0.245 404 I C 1.842 177.956 176.117 -0.006 0.000 1.100 404 I CA 1.134 62.507 61.300 0.122 0.000 1.374 404 I CB -0.306 37.809 38.000 0.192 0.000 1.057 404 I HN 0.053 nan 8.210 nan 0.000 0.413 405 N N 0.502 119.190 118.700 -0.020 0.000 2.120 405 N HA -0.203 4.538 4.740 0.002 0.000 0.188 405 N C 1.702 177.179 175.510 -0.056 0.000 1.024 405 N CA 1.001 54.017 53.050 -0.056 0.000 0.852 405 N CB -0.234 38.228 38.487 -0.042 0.000 1.003 405 N HN 0.154 nan 8.380 nan 0.000 0.424 406 L N 0.812 122.006 121.223 -0.047 0.000 2.012 406 L HA -0.082 4.259 4.340 0.002 0.000 0.210 406 L C 2.028 178.786 176.870 -0.186 0.000 1.073 406 L CA 1.603 56.381 54.840 -0.103 0.000 0.748 406 L CB -0.906 41.083 42.059 -0.117 0.000 0.891 406 L HN 0.177 nan 8.230 nan 0.000 0.431 407 A N -1.254 121.414 122.820 -0.254 0.000 1.908 407 A HA -0.174 4.147 4.320 0.002 0.000 0.218 407 A C 2.274 179.793 177.584 -0.108 0.000 1.181 407 A CA 2.076 53.905 52.037 -0.347 0.000 0.627 407 A CB -1.144 17.341 19.000 -0.858 0.000 0.818 407 A HN 0.318 nan 8.150 nan 0.000 0.445 408 V N -0.128 119.739 119.914 -0.079 0.000 2.295 408 V HA -0.272 3.849 4.120 0.002 0.000 0.246 408 V C 2.575 178.674 176.094 0.008 0.000 1.049 408 V CA 2.049 64.331 62.300 -0.029 0.000 1.024 408 V CB -0.752 30.963 31.823 -0.180 0.000 0.648 408 V HN 0.570 nan 8.190 nan 0.000 0.447 409 L N -0.646 120.552 121.223 -0.042 0.000 1.994 409 L HA -0.219 4.122 4.340 0.002 0.000 0.208 409 L C 2.633 179.530 176.870 0.044 0.000 1.071 409 L CA 2.216 57.048 54.840 -0.012 0.000 0.745 409 L CB -0.771 41.274 42.059 -0.023 0.000 0.892 409 L HN 0.487 nan 8.230 nan 0.000 0.431 410 H N -0.556 118.467 119.070 -0.078 0.000 2.319 410 H HA -0.174 4.383 4.556 0.002 0.000 0.297 410 H C 2.301 177.613 175.328 -0.027 0.000 1.097 410 H CA 2.124 58.118 56.048 -0.090 0.000 1.285 410 H CB 0.039 29.682 29.762 -0.198 0.000 1.368 410 H HN 0.180 nan 8.280 nan 0.000 0.495 411 S N -0.493 115.199 115.700 -0.014 0.000 2.368 411 S HA -0.084 4.387 4.470 0.002 0.000 0.224 411 S C 1.856 176.454 174.600 -0.003 0.000 1.029 411 S CA 1.090 59.272 58.200 -0.031 0.000 0.988 411 S CB -0.385 62.881 63.200 0.110 0.000 0.838 411 S HN 0.323 nan 8.310 nan 0.000 0.462 412 F N 2.054 121.952 119.950 -0.087 0.000 2.146 412 F HA -0.074 4.454 4.527 0.002 0.000 0.298 412 F C 2.630 178.379 175.800 -0.085 0.000 1.096 412 F CA 0.998 58.966 58.000 -0.053 0.000 1.275 412 F CB -0.669 38.323 39.000 -0.014 0.000 1.008 412 F HN 0.199 nan 8.300 nan 0.000 0.480 413 Q N -0.456 119.382 119.800 0.063 0.000 2.050 413 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 413 Q C 2.244 178.177 176.000 -0.112 0.000 0.980 413 Q CA 1.542 57.324 55.803 -0.035 0.000 0.840 413 Q CB -0.517 28.190 28.738 -0.052 0.000 0.898 413 Q HN 0.325 nan 8.270 nan 0.000 0.424 414 L N 0.274 121.368 121.223 -0.216 0.000 2.042 414 L HA -0.145 4.196 4.340 0.002 0.000 0.210 414 L C 1.946 178.728 176.870 -0.148 0.000 1.076 414 L CA 1.943 56.643 54.840 -0.232 0.000 0.749 414 L CB -0.474 41.363 42.059 -0.370 0.000 0.893 414 L HN 0.150 nan 8.230 nan 0.000 0.432 415 A N -1.562 121.171 122.820 -0.146 0.000 2.238 415 A HA -0.008 4.313 4.320 0.002 0.000 0.208 415 A C 0.986 178.505 177.584 -0.108 0.000 1.177 415 A CA 0.224 52.179 52.037 -0.135 0.000 0.804 415 A CB -0.481 18.404 19.000 -0.193 0.000 0.823 415 A HN 0.465 nan 8.150 nan 0.000 0.482 416 K N -1.034 119.315 120.400 -0.085 0.000 3.150 416 K HA -0.124 4.197 4.320 0.002 0.000 0.267 416 K C -0.861 175.708 176.600 -0.050 0.000 1.028 416 K CA 0.651 56.901 56.287 -0.062 0.000 0.753 416 K CB -2.050 30.414 32.500 -0.060 0.000 1.288 416 K HN 0.251 nan 8.250 nan 0.000 0.473 417 V N 1.205 121.101 119.914 -0.030 0.000 2.417 417 V HA 0.140 4.261 4.120 0.002 0.000 0.291 417 V C 0.745 176.922 176.094 0.140 0.000 1.024 417 V CA -0.703 61.611 62.300 0.024 0.000 0.861 417 V CB 1.940 33.709 31.823 -0.091 0.000 0.985 417 V HN 0.257 nan 8.190 nan 0.000 0.436 418 T N 6.583 121.175 114.554 0.064 0.000 2.866 418 T HA 0.324 4.675 4.350 0.002 0.000 0.293 418 T C -0.238 174.525 174.700 0.106 0.000 1.005 418 T CA 1.021 63.082 62.100 -0.065 0.000 1.162 418 T CB -0.068 68.624 68.868 -0.293 0.000 0.968 418 T HN 0.548 nan 8.240 nan 0.000 0.530 419 I N 2.531 123.113 120.570 0.019 0.000 3.004 419 I HA 0.632 4.803 4.170 0.002 0.000 0.305 419 I C -1.502 174.655 176.117 0.068 0.000 1.312 419 I CA -1.022 60.340 61.300 0.104 0.000 0.992 419 I CB 2.074 40.080 38.000 0.010 0.000 1.282 419 I HN 0.414 nan 8.210 nan 0.000 0.449 420 V N 4.873 124.891 119.914 0.173 0.000 2.588 420 V HA 0.447 4.568 4.120 0.002 0.000 0.304 420 V C -1.108 175.041 176.094 0.091 0.000 1.042 420 V CA -0.318 62.075 62.300 0.154 0.000 0.877 420 V CB 2.157 34.160 31.823 0.300 0.000 0.996 420 V HN 0.870 nan 8.190 nan 0.000 0.425 421 D N 4.045 124.470 120.400 0.042 0.000 2.354 421 D HA 0.181 4.822 4.640 0.002 0.000 0.247 421 D C 1.262 177.542 176.300 -0.035 0.000 1.138 421 D CA 0.177 54.176 54.000 -0.001 0.000 0.958 421 D CB 0.478 41.242 40.800 -0.060 0.000 1.144 421 D HN 0.717 nan 8.370 nan 0.000 0.458 422 H N -0.287 118.699 119.070 -0.141 0.000 2.457 422 H HA -0.121 4.436 4.556 0.002 0.000 0.294 422 H C 1.054 176.266 175.328 -0.193 0.000 1.064 422 H CA 1.261 57.193 56.048 -0.193 0.000 1.330 422 H CB -0.601 28.994 29.762 -0.280 0.000 1.395 422 H HN 0.508 nan 8.280 nan 0.000 0.541 423 H N 1.378 120.251 119.070 -0.329 0.000 2.299 423 H HA 0.101 4.658 4.556 0.002 0.000 0.302 423 H C 2.556 177.863 175.328 -0.036 0.000 1.078 423 H CA 1.398 57.352 56.048 -0.156 0.000 1.323 423 H CB -0.437 29.202 29.762 -0.205 0.000 1.381 423 H HN 0.499 nan 8.280 nan 0.000 0.498 424 A N 1.441 124.309 122.820 0.079 0.000 1.902 424 A HA -0.101 4.220 4.320 0.002 0.000 0.217 424 A C 2.709 180.361 177.584 0.114 0.000 1.181 424 A CA 1.920 54.010 52.037 0.088 0.000 0.623 424 A CB -0.857 18.187 19.000 0.074 0.000 0.818 424 A HN 0.444 nan 8.150 nan 0.000 0.443 425 A N -0.297 122.588 122.820 0.109 0.000 1.873 425 A HA -0.095 4.226 4.320 0.002 0.000 0.215 425 A C 2.463 180.143 177.584 0.160 0.000 1.186 425 A CA 2.567 54.689 52.037 0.141 0.000 0.616 425 A CB -1.413 17.659 19.000 0.120 0.000 0.823 425 A HN 0.775 nan 8.150 nan 0.000 0.442 426 T N -2.693 111.940 114.554 0.132 0.000 2.821 426 T HA -0.082 4.269 4.350 0.002 0.000 0.267 426 T C 1.693 176.520 174.700 0.212 0.000 1.046 426 T CA 1.384 63.589 62.100 0.174 0.000 1.139 426 T CB -0.742 68.198 68.868 0.120 0.000 0.871 426 T HN 0.044 nan 8.240 nan 0.000 0.454 427 V N 2.800 122.813 119.914 0.166 0.000 2.343 427 V HA -0.180 3.941 4.120 0.002 0.000 0.247 427 V C 3.234 179.416 176.094 0.147 0.000 1.051 427 V CA 2.172 64.558 62.300 0.144 0.000 1.036 427 V CB -0.958 30.932 31.823 0.112 0.000 0.654 427 V HN 0.816 nan 8.190 nan 0.000 0.451 428 S N -0.371 115.427 115.700 0.164 0.000 2.402 428 S HA -0.207 4.264 4.470 0.002 0.000 0.229 428 S C 1.975 176.697 174.600 0.203 0.000 1.021 428 S CA 1.450 59.748 58.200 0.163 0.000 0.974 428 S CB -0.713 62.587 63.200 0.167 0.000 0.800 428 S HN 0.502 nan 8.310 nan 0.000 0.484 429 F N 2.334 122.345 119.950 0.102 0.000 2.186 429 F HA 0.069 4.597 4.527 0.002 0.000 0.299 429 F C 2.290 178.177 175.800 0.146 0.000 1.090 429 F CA 1.275 59.348 58.000 0.121 0.000 1.307 429 F CB -0.341 38.710 39.000 0.085 0.000 1.019 429 F HN 0.103 nan 8.300 nan 0.000 0.489 430 M N 0.081 119.741 119.600 0.099 0.000 2.159 430 M HA -0.192 4.289 4.480 0.002 0.000 0.263 430 M C 2.198 178.471 176.300 -0.045 0.000 1.063 430 M CA 1.542 56.847 55.300 0.007 0.000 1.110 430 M CB -1.238 31.418 32.600 0.093 0.000 1.374 430 M HN 0.082 nan 8.290 nan 0.000 0.411 431 K N -0.147 120.260 120.400 0.011 0.000 2.057 431 K HA -0.210 4.111 4.320 0.002 0.000 0.207 431 K C 1.962 178.550 176.600 -0.020 0.000 1.049 431 K CA 1.827 58.119 56.287 0.009 0.000 0.931 431 K CB -0.653 31.876 32.500 0.049 0.000 0.714 431 K HN 0.375 nan 8.250 nan 0.000 0.440 432 H N 0.103 119.092 119.070 -0.134 0.000 2.319 432 H HA -0.061 4.496 4.556 0.002 0.000 0.299 432 H C 1.734 176.908 175.328 -0.257 0.000 1.092 432 H CA 2.336 58.278 56.048 -0.176 0.000 1.302 432 H CB -0.256 29.383 29.762 -0.206 0.000 1.373 432 H HN 0.181 nan 8.280 nan 0.000 0.497 433 L N -0.263 120.684 121.223 -0.461 0.000 2.013 433 L HA -0.216 4.125 4.340 0.002 0.000 0.212 433 L C 2.368 179.085 176.870 -0.254 0.000 1.073 433 L CA 1.956 56.552 54.840 -0.407 0.000 0.753 433 L CB -0.530 41.341 42.059 -0.313 0.000 0.890 433 L HN 0.408 nan 8.230 nan 0.000 0.432 434 D N -0.255 120.043 120.400 -0.170 0.000 2.097 434 D HA -0.189 4.452 4.640 0.002 0.000 0.195 434 D C 1.936 178.170 176.300 -0.111 0.000 0.989 434 D CA 1.201 55.137 54.000 -0.107 0.000 0.827 434 D CB 0.082 40.845 40.800 -0.062 0.000 0.966 434 D HN 0.166 nan 8.370 nan 0.000 0.456 435 N N 0.492 119.119 118.700 -0.123 0.000 2.069 435 N HA -0.141 4.600 4.740 0.002 0.000 0.191 435 N C 1.613 177.048 175.510 -0.125 0.000 1.031 435 N CA 0.906 53.902 53.050 -0.090 0.000 0.852 435 N CB -0.279 38.183 38.487 -0.042 0.000 1.018 435 N HN 0.344 nan 8.380 nan 0.000 0.423 436 E N 0.580 120.627 120.200 -0.256 0.000 2.152 436 E HA -0.146 4.205 4.350 0.002 0.000 0.192 436 E C 1.896 178.408 176.600 -0.146 0.000 0.983 436 E CA 0.519 56.770 56.400 -0.249 0.000 0.818 436 E CB -0.152 29.292 29.700 -0.427 0.000 0.758 436 E HN 0.330 nan 8.360 nan 0.000 0.467 437 Q N 1.510 121.230 119.800 -0.133 0.000 2.096 437 Q HA -0.141 4.200 4.340 0.002 0.000 0.204 437 Q C 1.808 177.771 176.000 -0.062 0.000 0.982 437 Q CA 1.757 57.512 55.803 -0.081 0.000 0.850 437 Q CB 0.014 28.710 28.738 -0.071 0.000 0.901 437 Q HN 0.107 nan 8.270 nan 0.000 0.422 438 K N -0.930 119.434 120.400 -0.060 0.000 2.062 438 K HA 0.035 4.356 4.320 0.002 0.000 0.205 438 K C 1.993 178.573 176.600 -0.034 0.000 1.051 438 K CA 1.029 57.291 56.287 -0.041 0.000 0.941 438 K CB -0.186 32.294 32.500 -0.033 0.000 0.719 438 K HN 0.246 nan 8.250 nan 0.000 0.440 439 A N 0.978 123.777 122.820 -0.034 0.000 1.897 439 A HA -0.061 4.260 4.320 0.002 0.000 0.215 439 A C 1.788 179.359 177.584 -0.022 0.000 1.181 439 A CA 1.245 53.274 52.037 -0.013 0.000 0.620 439 A CB -0.001 19.007 19.000 0.013 0.000 0.821 439 A HN 0.146 nan 8.150 nan 0.000 0.443 440 R N -2.964 117.511 120.500 -0.041 0.000 2.544 440 R HA 0.239 4.580 4.340 0.002 0.000 0.303 440 R C 0.879 177.159 176.300 -0.033 0.000 0.939 440 R CA 0.571 56.650 56.100 -0.034 0.000 1.102 440 R CB 0.751 31.025 30.300 -0.044 0.000 1.440 440 R HN 0.713 nan 8.270 nan 0.000 0.532 441 G N 0.940 109.714 108.800 -0.044 0.000 2.143 441 G HA2 -0.207 3.754 3.960 0.002 0.000 0.248 441 G HA3 -0.207 3.754 3.960 0.002 0.000 0.248 441 G C 0.218 175.109 174.900 -0.015 0.000 0.991 441 G CA 0.179 45.250 45.100 -0.048 0.000 0.689 441 G HN 0.722 nan 8.290 nan 0.000 0.522 442 G N -2.431 106.368 108.800 -0.002 0.000 2.324 442 G HA2 0.552 4.513 3.960 0.002 0.000 0.293 442 G HA3 0.552 4.513 3.960 0.002 0.000 0.293 442 G C -0.939 173.980 174.900 0.033 0.000 1.297 442 G CA 0.384 45.515 45.100 0.051 0.000 0.853 442 G HN 1.896 nan 8.290 nan 0.000 0.535 443 C N 1.870 121.213 119.300 0.072 0.000 2.817 443 C HA 0.696 5.157 4.460 0.002 0.000 0.385 443 C C -2.590 172.374 174.990 -0.043 0.000 1.050 443 C CA -1.133 57.874 59.018 -0.017 0.000 1.245 443 C CB 1.173 28.844 27.740 -0.115 0.000 1.706 443 C HN 0.691 nan 8.230 nan 0.000 0.488 444 P HA 0.412 nan 4.420 nan 0.000 0.267 444 P C -0.637 176.563 177.300 -0.167 0.000 1.209 444 P CA 0.595 63.327 63.100 -0.613 0.000 0.763 444 P CB 1.042 32.167 31.700 -0.959 0.000 0.816 445 A N 2.523 125.311 122.820 -0.053 0.000 2.520 445 A HA 0.433 4.754 4.320 0.002 0.000 0.298 445 A C -1.199 176.436 177.584 0.086 0.000 1.051 445 A CA -0.546 51.548 52.037 0.096 0.000 0.690 445 A CB 1.358 20.536 19.000 0.297 0.000 1.281 445 A HN 0.439 nan 8.150 nan 0.000 0.402 446 D N 1.815 122.252 120.400 0.060 0.000 2.443 446 D HA 0.158 4.799 4.640 0.002 0.000 0.221 446 D C 0.736 177.159 176.300 0.205 0.000 1.097 446 D CA -0.502 53.555 54.000 0.094 0.000 0.865 446 D CB 0.410 41.182 40.800 -0.046 0.000 1.034 446 D HN 0.593 nan 8.370 nan 0.000 0.511 447 W N 4.260 125.595 121.300 0.058 0.000 2.321 447 W HA -0.243 4.419 4.660 0.002 0.000 0.306 447 W C 1.889 178.445 176.519 0.062 0.000 1.217 447 W CA 2.074 59.447 57.345 0.045 0.000 1.257 447 W CB 0.107 29.571 29.460 0.006 0.000 1.145 447 W HN 0.558 nan 8.180 nan 0.000 0.509 448 A N -1.178 121.936 122.820 0.490 0.000 2.019 448 A HA -0.185 4.136 4.320 0.002 0.000 0.219 448 A C 1.452 179.140 177.584 0.173 0.000 1.164 448 A CA 1.585 53.842 52.037 0.367 0.000 0.644 448 A CB -1.194 18.034 19.000 0.380 0.000 0.805 448 A HN 0.531 nan 8.150 nan 0.000 0.449 449 W N -0.847 120.425 121.300 -0.046 0.000 2.630 449 W HA 0.195 4.856 4.660 0.002 0.000 0.271 449 W C 1.891 178.299 176.519 -0.185 0.000 1.244 449 W CA -0.095 57.194 57.345 -0.094 0.000 1.353 449 W CB -0.109 29.313 29.460 -0.062 0.000 1.080 449 W HN 0.127 nan 8.180 nan 0.000 0.594 450 I N -0.048 120.497 120.570 -0.041 0.000 2.286 450 I HA -0.092 4.079 4.170 0.002 0.000 0.245 450 I C 0.670 176.599 176.117 -0.314 0.000 1.104 450 I CA 0.839 61.983 61.300 -0.260 0.000 1.397 450 I CB -1.517 36.263 38.000 -0.367 0.000 1.072 450 I HN -0.411 nan 8.210 nan 0.000 0.417 451 V N 4.044 123.686 119.914 -0.454 0.000 2.529 451 V HA 0.058 4.179 4.120 0.002 0.000 0.292 451 V C -1.878 174.049 176.094 -0.279 0.000 1.028 451 V CA -0.948 61.071 62.300 -0.468 0.000 1.074 451 V CB 0.085 31.387 31.823 -0.869 0.000 0.958 451 V HN 0.132 nan 8.190 nan 0.000 0.481 452 P HA 0.169 nan 4.420 nan 0.000 0.270 452 P C -1.907 175.266 177.300 -0.211 0.000 1.223 452 P CA -1.277 61.700 63.100 -0.205 0.000 0.785 452 P CB 0.065 31.637 31.700 -0.212 0.000 0.923 453 P HA 0.044 nan 4.420 nan 0.000 0.236 453 P C 0.188 177.376 177.300 -0.187 0.000 1.177 453 P CA 0.888 63.873 63.100 -0.192 0.000 0.773 453 P CB 0.091 31.672 31.700 -0.198 0.000 0.878 454 I N -6.007 114.409 120.570 -0.256 0.000 2.846 454 I HA 0.500 4.671 4.170 0.002 0.000 0.307 454 I C 0.025 176.018 176.117 -0.206 0.000 1.053 454 I CA -1.198 59.968 61.300 -0.223 0.000 1.050 454 I CB 1.850 39.703 38.000 -0.245 0.000 1.239 454 I HN -0.389 nan 8.210 nan 0.000 0.439 455 S N 2.226 117.859 115.700 -0.111 0.000 3.581 455 S HA -0.185 4.286 4.470 0.002 0.000 0.354 455 S C 1.336 175.903 174.600 -0.056 0.000 1.059 455 S CA 0.722 58.897 58.200 -0.041 0.000 1.060 455 S CB -1.716 61.530 63.200 0.077 0.000 0.908 455 S HN 1.256 nan 8.310 nan 0.000 0.475 456 G N 2.289 111.030 108.800 -0.098 0.000 2.586 456 G HA2 -0.317 3.644 3.960 0.002 0.000 0.218 456 G HA3 -0.317 3.644 3.960 0.002 0.000 0.218 456 G C 1.451 176.233 174.900 -0.196 0.000 1.216 456 G CA 1.530 46.586 45.100 -0.073 0.000 0.786 456 G HN 1.289 nan 8.290 nan 0.000 0.583 457 S N -0.128 115.187 115.700 -0.641 0.000 2.561 457 S HA 0.144 4.615 4.470 0.002 0.000 0.225 457 S C 1.962 176.459 174.600 -0.171 0.000 0.977 457 S CA 0.479 58.104 58.200 -0.958 0.000 0.926 457 S CB -0.002 62.376 63.200 -1.370 0.000 0.769 457 S HN 0.052 nan 8.310 nan 0.000 0.533 458 L N 2.623 123.816 121.223 -0.050 0.000 2.478 458 L HA 0.206 4.547 4.340 0.002 0.000 0.223 458 L C 1.420 178.411 176.870 0.202 0.000 1.140 458 L CA 0.767 55.673 54.840 0.110 0.000 0.842 458 L CB -1.311 40.842 42.059 0.157 0.000 0.953 458 L HN 0.605 nan 8.230 nan 0.000 0.452 459 T N -4.155 110.501 114.554 0.170 0.000 2.929 459 T HA 0.352 4.703 4.350 0.002 0.000 0.284 459 T C -1.661 173.186 174.700 0.245 0.000 1.014 459 T CA -1.900 60.322 62.100 0.203 0.000 1.051 459 T CB 1.868 70.813 68.868 0.128 0.000 1.028 459 T HN -0.129 nan 8.240 nan 0.000 0.485 460 P HA -0.070 nan 4.420 nan 0.000 0.220 460 P C 1.802 179.288 177.300 0.310 0.000 1.148 460 P CA 0.889 64.182 63.100 0.322 0.000 0.803 460 P CB -0.362 31.477 31.700 0.231 0.000 0.782 461 V N -3.828 116.213 119.914 0.212 0.000 2.626 461 V HA -0.191 3.930 4.120 0.002 0.000 0.252 461 V C 2.338 178.486 176.094 0.091 0.000 1.067 461 V CA 1.149 63.542 62.300 0.155 0.000 1.081 461 V CB -2.233 29.625 31.823 0.059 0.000 0.686 461 V HN -0.122 nan 8.190 nan 0.000 0.468 462 F N 1.943 121.819 119.950 -0.124 0.000 2.161 462 F HA -0.180 4.348 4.527 0.001 0.000 0.300 462 F C 2.436 178.305 175.800 0.115 0.000 1.089 462 F CA 2.268 60.192 58.000 -0.126 0.000 1.282 462 F CB -0.238 38.554 39.000 -0.347 0.000 1.010 462 F HN 0.303 nan 8.300 nan 0.000 0.485 463 H N -1.167 118.225 119.070 0.536 0.000 2.526 463 H HA 0.131 4.688 4.556 0.001 0.000 0.274 463 H C 0.235 175.817 175.328 0.424 0.000 0.999 463 H CA 0.145 56.474 56.048 0.468 0.000 1.157 463 H CB -0.182 29.832 29.762 0.420 0.000 1.407 463 H HN 0.238 nan 8.280 nan 0.000 0.568 464 Q N 2.057 122.134 119.800 0.462 0.000 2.340 464 Q HA 0.164 4.505 4.340 0.002 0.000 0.259 464 Q C -0.561 175.682 176.000 0.405 0.000 0.964 464 Q CA -0.408 55.622 55.803 0.380 0.000 0.900 464 Q CB 0.760 29.682 28.738 0.307 0.000 1.228 464 Q HN 0.243 nan 8.270 nan 0.000 0.449 465 E N 3.341 123.731 120.200 0.317 0.000 2.398 465 E HA 0.249 4.600 4.350 0.002 0.000 0.263 465 E C -0.475 176.265 176.600 0.233 0.000 1.046 465 E CA 0.343 56.884 56.400 0.234 0.000 0.908 465 E CB 0.783 30.598 29.700 0.192 0.000 0.963 465 E HN 0.590 nan 8.360 nan 0.000 0.431 466 M N 1.479 121.214 119.600 0.224 0.000 2.501 466 M HA 0.357 4.838 4.480 0.002 0.000 0.293 466 M C -1.238 175.170 176.300 0.181 0.000 1.192 466 M CA -0.973 54.465 55.300 0.230 0.000 0.886 466 M CB 2.374 35.164 32.600 0.316 0.000 1.710 466 M HN 0.155 nan 8.290 nan 0.000 0.457 467 V N 2.078 122.108 119.914 0.193 0.000 2.398 467 V HA 0.464 4.585 4.120 0.002 0.000 0.286 467 V C -0.570 175.654 176.094 0.216 0.000 1.026 467 V CA -0.695 61.748 62.300 0.239 0.000 0.868 467 V CB 1.652 33.670 31.823 0.326 0.000 0.982 467 V HN 0.784 nan 8.190 nan 0.000 0.443 468 N N 3.852 122.670 118.700 0.197 0.000 2.372 468 N HA 0.670 5.411 4.740 0.002 0.000 0.291 468 N C -1.247 174.376 175.510 0.188 0.000 1.024 468 N CA -0.376 52.710 53.050 0.060 0.000 0.873 468 N CB 1.470 39.983 38.487 0.044 0.000 1.206 468 N HN 0.657 nan 8.380 nan 0.000 0.486 469 Y N 0.132 120.451 120.300 0.030 0.000 2.677 469 Y HA 0.539 5.089 4.550 0.002 0.000 0.334 469 Y C -1.225 174.683 175.900 0.013 0.000 1.196 469 Y CA -1.208 56.905 58.100 0.022 0.000 1.059 469 Y CB 0.653 39.131 38.460 0.030 0.000 1.315 469 Y HN 0.215 nan 8.280 nan 0.000 0.455 470 I N 3.412 124.087 120.570 0.174 0.000 2.312 470 I HA 0.400 4.571 4.170 0.002 0.000 0.290 470 I C -0.680 175.515 176.117 0.130 0.000 1.008 470 I CA -0.387 60.961 61.300 0.080 0.000 1.226 470 I CB 0.890 38.922 38.000 0.053 0.000 1.371 470 I HN 0.418 nan 8.210 nan 0.000 0.468 471 L N 4.992 126.261 121.223 0.078 0.000 2.334 471 L HA 0.570 4.911 4.340 0.002 0.000 0.272 471 L C 0.119 177.006 176.870 0.027 0.000 1.020 471 L CA -0.517 54.373 54.840 0.083 0.000 0.812 471 L CB 1.928 44.035 42.059 0.080 0.000 1.264 471 L HN 0.516 nan 8.230 nan 0.000 0.439 472 S N 1.488 117.212 115.700 0.040 0.000 2.503 472 S HA 0.624 5.095 4.470 0.002 0.000 0.301 472 S C -2.563 172.065 174.600 0.048 0.000 1.087 472 S CA -1.466 56.745 58.200 0.018 0.000 1.042 472 S CB 1.781 65.002 63.200 0.036 0.000 1.043 472 S HN 0.233 nan 8.310 nan 0.000 0.489 473 P HA 0.375 nan 4.420 nan 0.000 0.268 473 P C -1.386 175.814 177.300 -0.167 0.000 1.208 473 P CA -0.037 62.994 63.100 -0.116 0.000 0.777 473 P CB 0.527 32.121 31.700 -0.176 0.000 0.875 474 A N 1.777 124.462 122.820 -0.224 0.000 2.549 474 A HA 0.669 4.990 4.320 0.002 0.000 0.297 474 A C -1.437 175.971 177.584 -0.293 0.000 1.061 474 A CA -0.468 51.451 52.037 -0.197 0.000 0.690 474 A CB 0.757 19.714 19.000 -0.071 0.000 1.287 474 A HN 0.286 nan 8.150 nan 0.000 0.402 475 F N 0.848 120.777 119.950 -0.034 0.000 2.394 475 F HA 0.698 5.226 4.527 0.002 0.000 0.340 475 F C 0.881 176.690 175.800 0.016 0.000 1.105 475 F CA 0.225 58.221 58.000 -0.007 0.000 1.124 475 F CB 1.499 40.476 39.000 -0.039 0.000 1.145 475 F HN 0.620 nan 8.300 nan 0.000 0.505 476 R N 2.375 123.015 120.500 0.233 0.000 2.575 476 R HA 0.305 4.646 4.340 0.002 0.000 0.293 476 R C -1.476 174.926 176.300 0.169 0.000 0.983 476 R CA -0.950 55.241 56.100 0.151 0.000 0.887 476 R CB 1.254 31.604 30.300 0.083 0.000 1.184 476 R HN 0.661 nan 8.270 nan 0.000 0.445 477 Y N 3.225 123.554 120.300 0.048 0.000 2.511 477 Y HA 0.032 4.583 4.550 0.002 0.000 0.332 477 Y C -0.614 175.293 175.900 0.012 0.000 1.177 477 Y CA 0.733 58.853 58.100 0.034 0.000 1.422 477 Y CB 0.760 39.228 38.460 0.014 0.000 1.271 477 Y HN 0.474 nan 8.280 nan 0.000 0.550 478 Q N 7.299 126.693 119.800 -0.677 0.000 2.353 478 Q HA 0.481 4.822 4.340 0.002 0.000 0.268 478 Q C -2.779 172.711 176.000 -0.849 0.000 1.045 478 Q CA -2.545 52.944 55.803 -0.523 0.000 0.811 478 Q CB 1.953 30.520 28.738 -0.285 0.000 1.305 478 Q HN 0.427 nan 8.270 nan 0.000 0.447 479 P HA -0.013 nan 4.420 nan 0.000 0.272 479 P C -0.645 176.367 177.300 -0.480 0.000 1.223 479 P CA -0.258 62.649 63.100 -0.323 0.000 0.784 479 P CB 0.522 32.128 31.700 -0.157 0.000 0.923 480 D N 3.363 123.411 120.400 -0.588 0.000 2.752 480 D HA -0.072 4.569 4.640 0.002 0.000 0.225 480 D C -1.096 174.599 176.300 -1.008 0.000 1.104 480 D CA -0.195 53.190 54.000 -1.027 0.000 0.832 480 D CB -0.099 39.645 40.800 -1.760 0.000 1.161 480 D HN 0.326 nan 8.370 nan 0.000 0.505 481 P HA -0.003 nan 4.420 nan 0.000 0.242 481 P C -0.068 176.839 177.300 -0.655 0.000 1.197 481 P CA 0.295 62.960 63.100 -0.726 0.000 0.765 481 P CB -0.135 31.067 31.700 -0.829 0.000 0.936 482 W N 0.000 120.901 121.300 -0.666 0.000 2.388 482 W HA 0.000 4.661 4.660 0.002 0.000 0.303 482 W CA 0.000 57.116 57.345 -0.381 0.000 1.226 482 W CB 0.000 29.290 29.460 -0.283 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535