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 3n6a_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLMLP RXXXXXXXXX DATA SEQUENCE XXPAEQLLSQ 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 0.000 176.273 176.600 -0.545 0.000 0.988 69 K CA 0.000 56.060 56.287 -0.378 0.000 0.838 69 K CB 0.000 32.192 32.500 -0.513 0.000 1.064 70 F N 4.379 124.342 119.950 0.021 0.000 2.388 70 F HA 0.447 4.975 4.527 0.002 0.000 0.358 70 F C -2.013 173.871 175.800 0.141 0.000 1.122 70 F CA -2.456 55.578 58.000 0.057 0.000 1.056 70 F CB 0.931 39.956 39.000 0.042 0.000 1.155 70 F HN -0.115 nan 8.300 nan 0.000 0.461 71 P HA 0.040 nan 4.420 nan 0.000 0.266 71 P C -0.369 177.035 177.300 0.173 0.000 1.215 71 P CA -0.374 62.835 63.100 0.181 0.000 0.763 71 P CB 0.800 32.574 31.700 0.122 0.000 0.806 72 R N 3.129 123.677 120.500 0.081 0.000 2.316 72 R HA 0.290 4.631 4.340 0.002 0.000 0.314 72 R C -1.085 175.111 176.300 -0.172 0.000 1.069 72 R CA -0.277 55.673 56.100 -0.250 0.000 0.959 72 R CB 0.276 30.473 30.300 -0.172 0.000 0.987 72 R HN 0.261 nan 8.270 nan 0.000 0.446 73 V N 5.721 125.491 119.914 -0.240 0.000 2.409 73 V HA 0.330 4.451 4.120 0.002 0.000 0.291 73 V C -0.200 175.816 176.094 -0.130 0.000 1.020 73 V CA -0.667 61.575 62.300 -0.097 0.000 0.848 73 V CB 1.426 33.231 31.823 -0.030 0.000 0.990 73 V HN 0.725 nan 8.190 nan 0.000 0.430 74 K N 3.994 124.347 120.400 -0.079 0.000 2.270 74 K HA 0.401 4.722 4.320 0.002 0.000 0.255 74 K C -0.643 175.901 176.600 -0.093 0.000 0.936 74 K CA -0.683 55.492 56.287 -0.187 0.000 0.809 74 K CB 1.464 33.727 32.500 -0.395 0.000 1.131 74 K HN 0.712 nan 8.250 nan 0.000 0.427 75 N N 3.768 122.403 118.700 -0.108 0.000 2.419 75 N HA 0.073 4.814 4.740 0.002 0.000 0.264 75 N C -0.287 175.194 175.510 -0.049 0.000 1.031 75 N CA -0.196 52.877 53.050 0.038 0.000 0.951 75 N CB 0.514 39.040 38.487 0.065 0.000 1.101 75 N HN 0.654 nan 8.380 nan 0.000 0.488 76 W N 1.993 123.379 121.300 0.143 0.000 3.139 76 W HA 0.195 4.856 4.660 0.002 0.000 0.260 76 W C 1.996 178.568 176.519 0.089 0.000 1.312 76 W CA -0.276 57.143 57.345 0.125 0.000 1.606 76 W CB 0.344 29.904 29.460 0.167 0.000 1.118 76 W HN 0.673 nan 8.180 nan 0.000 0.675 77 E N 0.276 120.613 120.200 0.229 0.000 2.190 77 E HA -0.063 4.288 4.350 0.002 0.000 0.191 77 E C 1.487 178.109 176.600 0.037 0.000 0.978 77 E CA 0.957 57.393 56.400 0.060 0.000 0.839 77 E CB 0.004 29.694 29.700 -0.017 0.000 0.787 77 E HN 0.277 nan 8.360 nan 0.000 0.473 78 L N -1.299 119.941 121.223 0.028 0.000 2.817 78 L HA 0.394 4.734 4.340 0.002 0.000 0.248 78 L C 1.287 178.132 176.870 -0.042 0.000 1.133 78 L CA 0.294 55.132 54.840 -0.003 0.000 0.935 78 L CB 1.087 43.149 42.059 0.005 0.000 1.266 78 L HN 0.282 nan 8.230 nan 0.000 0.535 79 G N 1.017 109.762 108.800 -0.092 0.000 2.148 79 G HA2 -0.309 3.652 3.960 0.002 0.000 0.254 79 G HA3 -0.309 3.652 3.960 0.002 0.000 0.254 79 G C 0.341 175.138 174.900 -0.172 0.000 0.981 79 G CA 0.472 45.469 45.100 -0.171 0.000 0.670 79 G HN 0.467 nan 8.290 nan 0.000 0.528 80 S N -0.852 114.767 115.700 -0.135 0.000 2.610 80 S HA 0.819 5.290 4.470 0.002 0.000 0.273 80 S C -0.128 174.380 174.600 -0.154 0.000 1.274 80 S CA -0.628 57.504 58.200 -0.113 0.000 1.023 80 S CB 2.356 65.518 63.200 -0.063 0.000 0.962 80 S HN 0.664 nan 8.310 nan 0.000 0.523 81 I N 1.692 122.176 120.570 -0.143 0.000 2.569 81 I HA 0.457 4.628 4.170 0.002 0.000 0.290 81 I C 0.070 176.075 176.117 -0.187 0.000 1.088 81 I CA -0.248 60.928 61.300 -0.206 0.000 1.047 81 I CB 2.657 40.521 38.000 -0.227 0.000 1.237 81 I HN 1.039 nan 8.210 nan 0.000 0.421 82 T N 1.141 115.552 114.554 -0.238 0.000 2.773 82 T HA 0.661 5.012 4.350 0.002 0.000 0.278 82 T C -1.187 173.294 174.700 -0.366 0.000 1.011 82 T CA -0.822 61.176 62.100 -0.171 0.000 1.014 82 T CB 1.567 70.402 68.868 -0.056 0.000 1.293 82 T HN 0.257 nan 8.240 nan 0.000 0.554 83 Y N -0.244 120.053 120.300 -0.005 0.000 2.373 83 Y HA 0.418 4.969 4.550 0.002 0.000 0.336 83 Y C -0.342 175.562 175.900 0.007 0.000 0.979 83 Y CA -1.023 57.085 58.100 0.013 0.000 1.080 83 Y CB 1.817 40.272 38.460 -0.009 0.000 1.190 83 Y HN 0.702 nan 8.280 nan 0.000 0.446 84 D N 2.200 122.708 120.400 0.179 0.000 2.336 84 D HA 0.084 4.725 4.640 0.002 0.000 0.249 84 D C 0.663 177.049 176.300 0.143 0.000 1.213 84 D CA 0.268 54.352 54.000 0.139 0.000 0.870 84 D CB 1.257 42.151 40.800 0.157 0.000 1.076 84 D HN 0.804 nan 8.370 nan 0.000 0.483 85 T N 1.155 115.717 114.554 0.014 0.000 3.022 85 T HA -0.041 4.310 4.350 0.002 0.000 0.250 85 T C 1.801 176.502 174.700 0.000 0.000 1.060 85 T CA -0.313 61.721 62.100 -0.111 0.000 1.013 85 T CB 0.212 68.830 68.868 -0.417 0.000 0.982 85 T HN 0.243 nan 8.240 nan 0.000 0.508 86 L N 2.636 123.864 121.223 0.008 0.000 2.093 86 L HA 0.040 4.381 4.340 0.002 0.000 0.208 86 L C 2.646 179.460 176.870 -0.094 0.000 1.085 86 L CA 1.248 56.101 54.840 0.022 0.000 0.755 86 L CB -1.020 41.112 42.059 0.122 0.000 0.904 86 L HN 0.652 nan 8.230 nan 0.000 0.435 87 C N -1.307 117.771 119.300 -0.369 0.000 2.409 87 C HA 0.003 4.463 4.460 0.002 0.000 0.288 87 C C 2.771 177.566 174.990 -0.326 0.000 1.395 87 C CA 0.186 58.675 59.018 -0.881 0.000 1.792 87 C CB -2.276 24.812 27.740 -1.085 0.000 1.847 87 C HN 0.575 nan 8.230 nan 0.000 0.534 88 A N 0.484 123.265 122.820 -0.064 0.000 2.070 88 A HA -0.102 4.219 4.320 0.002 0.000 0.220 88 A C 2.202 179.791 177.584 0.009 0.000 1.159 88 A CA 1.478 53.529 52.037 0.023 0.000 0.656 88 A CB -0.413 18.708 19.000 0.202 0.000 0.800 88 A HN 0.754 nan 8.150 nan 0.000 0.453 89 Q N 0.214 120.017 119.800 0.005 0.000 2.415 89 Q HA 0.118 4.459 4.340 0.002 0.000 0.206 89 Q C 0.434 176.464 176.000 0.049 0.000 0.946 89 Q CA 0.158 55.983 55.803 0.037 0.000 0.951 89 Q CB -0.503 28.270 28.738 0.059 0.000 1.026 89 Q HN 0.443 nan 8.270 nan 0.000 0.510 90 S N 1.243 116.957 115.700 0.023 0.000 2.528 90 S HA 0.089 4.560 4.470 0.002 0.000 0.277 90 S C 0.801 175.426 174.600 0.043 0.000 1.297 90 S CA -0.113 58.125 58.200 0.063 0.000 1.052 90 S CB 0.512 63.756 63.200 0.073 0.000 0.917 90 S HN 0.133 nan 8.310 nan 0.000 0.492 91 Q N 2.209 122.041 119.800 0.053 0.000 2.189 91 Q HA 0.268 4.609 4.340 0.002 0.000 0.223 91 Q C -0.429 175.593 176.000 0.037 0.000 0.828 91 Q CA 0.143 55.970 55.803 0.040 0.000 0.967 91 Q CB 0.703 29.468 28.738 0.045 0.000 1.139 91 Q HN 0.594 nan 8.270 nan 0.000 0.497 92 Q N 1.374 121.201 119.800 0.045 0.000 2.327 92 Q HA 0.226 4.567 4.340 0.002 0.000 0.270 92 Q C -1.137 174.890 176.000 0.045 0.000 1.022 92 Q CA -0.281 55.546 55.803 0.040 0.000 0.773 92 Q CB 1.769 30.530 28.738 0.038 0.000 1.251 92 Q HN 0.100 nan 8.270 nan 0.000 0.457 93 D N 1.767 122.187 120.400 0.034 0.000 2.425 93 D HA 0.180 4.821 4.640 0.002 0.000 0.247 93 D C 0.549 176.873 176.300 0.040 0.000 1.147 93 D CA 0.468 54.489 54.000 0.034 0.000 0.879 93 D CB 1.078 41.892 40.800 0.024 0.000 1.179 93 D HN 0.615 nan 8.370 nan 0.000 0.456 94 G N 1.746 110.574 108.800 0.048 0.000 2.510 94 G HA2 0.307 4.268 3.960 0.002 0.000 0.280 94 G HA3 0.307 4.268 3.960 0.002 0.000 0.280 94 G C -1.365 173.557 174.900 0.038 0.000 1.386 94 G CA -0.581 44.547 45.100 0.048 0.000 1.047 94 G HN 0.347 nan 8.290 nan 0.000 0.527 95 P HA 0.175 nan 4.420 nan 0.000 0.245 95 P C 0.299 177.615 177.300 0.027 0.000 1.203 95 P CA -0.076 63.042 63.100 0.031 0.000 0.792 95 P CB 0.182 31.901 31.700 0.033 0.000 0.997 96 C N 1.004 120.323 119.300 0.031 0.000 2.604 96 C HA 0.556 5.017 4.460 0.002 0.000 0.396 96 C C 1.125 176.126 174.990 0.019 0.000 1.282 96 C CA 0.143 59.176 59.018 0.026 0.000 2.292 96 C CB 0.661 28.420 27.740 0.031 0.000 2.633 96 C HN 0.383 nan 8.230 nan 0.000 0.620 97 T N -1.213 113.349 114.554 0.013 0.000 2.865 97 T HA 0.449 4.800 4.350 0.002 0.000 0.294 97 T C -2.259 172.444 174.700 0.005 0.000 1.119 97 T CA -1.194 60.911 62.100 0.008 0.000 1.007 97 T CB 1.340 70.212 68.868 0.006 0.000 1.225 97 T HN 0.303 nan 8.240 nan 0.000 0.515 98 P HA -0.090 nan 4.420 nan 0.000 0.216 98 P C 1.578 178.878 177.300 -0.000 0.000 1.150 98 P CA 0.995 64.095 63.100 -0.001 0.000 0.843 98 P CB 0.044 31.742 31.700 -0.004 0.000 0.787 99 R N 0.051 120.551 120.500 -0.000 0.000 2.081 99 R HA -0.100 4.241 4.340 0.002 0.000 0.235 99 R C 0.693 176.993 176.300 -0.000 0.000 1.131 99 R CA 1.127 57.227 56.100 -0.001 0.000 0.960 99 R CB 0.040 30.340 30.300 -0.000 0.000 0.856 99 R HN 0.104 nan 8.270 nan 0.000 0.436 100 R N 0.106 120.608 120.500 0.002 0.000 2.566 100 R HA 0.169 4.510 4.340 0.002 0.000 0.271 100 R C -1.734 174.570 176.300 0.006 0.000 1.071 100 R CA -0.704 55.397 56.100 0.003 0.000 0.915 100 R CB 0.305 30.607 30.300 0.003 0.000 1.228 100 R HN 0.134 nan 8.270 nan 0.000 0.449 101 C N 4.309 123.612 119.300 0.005 0.000 2.482 101 C HA 0.421 4.882 4.460 0.002 0.000 0.378 101 C C 0.453 175.454 174.990 0.017 0.000 1.284 101 C CA -0.510 58.515 59.018 0.011 0.000 1.826 101 C CB -0.942 26.801 27.740 0.004 0.000 2.473 101 C HN 0.674 nan 8.230 nan 0.000 0.562 102 L N 6.294 127.533 121.223 0.025 0.000 2.928 102 L HA 0.332 4.673 4.340 0.002 0.000 0.246 102 L C 1.945 178.843 176.870 0.047 0.000 1.239 102 L CA 0.658 55.517 54.840 0.032 0.000 1.035 102 L CB -0.143 41.932 42.059 0.028 0.000 1.360 102 L HN 1.017 nan 8.230 nan 0.000 0.529 103 G N -1.134 107.697 108.800 0.052 0.000 2.744 103 G HA2 -0.139 3.822 3.960 0.002 0.000 0.211 103 G HA3 -0.139 3.822 3.960 0.002 0.000 0.211 103 G C 1.363 176.327 174.900 0.107 0.000 1.143 103 G CA 0.916 46.060 45.100 0.073 0.000 0.788 103 G HN 0.493 nan 8.290 nan 0.000 0.534 104 S N -0.203 115.557 115.700 0.100 0.000 2.556 104 S HA 0.340 4.811 4.470 0.002 0.000 0.216 104 S C 0.836 175.518 174.600 0.136 0.000 0.970 104 S CA -0.611 57.670 58.200 0.135 0.000 0.912 104 S CB -0.122 63.141 63.200 0.105 0.000 0.790 104 S HN 0.114 nan 8.310 nan 0.000 0.504 105 L N 1.805 123.090 121.223 0.102 0.000 2.426 105 L HA 0.244 4.585 4.340 0.002 0.000 0.271 105 L C 1.646 178.589 176.870 0.121 0.000 1.169 105 L CA -0.573 54.321 54.840 0.089 0.000 0.836 105 L CB 0.265 42.355 42.059 0.052 0.000 1.112 105 L HN 0.209 nan 8.230 nan 0.000 0.465 106 M N 3.111 122.782 119.600 0.118 0.000 2.156 106 M HA 0.097 4.577 4.480 0.002 0.000 0.264 106 M C 0.452 176.746 176.300 -0.011 0.000 1.067 106 M CA 1.401 56.776 55.300 0.127 0.000 1.131 106 M CB -0.460 32.205 32.600 0.110 0.000 1.368 106 M HN 0.429 nan 8.290 nan 0.000 0.416 107 L N 0.337 121.534 121.223 -0.044 0.000 2.504 107 L HA 0.420 4.761 4.340 0.002 0.000 0.265 107 L C -2.465 174.396 176.870 -0.015 0.000 0.975 107 L CA -1.609 53.189 54.840 -0.070 0.000 0.864 107 L CB 1.366 43.330 42.059 -0.159 0.000 1.212 107 L HN -0.083 nan 8.230 nan 0.000 0.416 108 P HA 0.396 nan 4.420 nan 0.000 0.277 108 P C -0.596 176.708 177.300 0.007 0.000 1.240 108 P CA -0.630 62.477 63.100 0.012 0.000 0.798 108 P CB 0.732 32.446 31.700 0.023 0.000 0.979 122 A N -0.054 122.773 122.820 0.012 0.000 1.898 122 A HA -0.118 4.203 4.320 0.002 0.000 0.216 122 A C 1.671 179.261 177.584 0.011 0.000 1.181 122 A CA 1.977 54.023 52.037 0.014 0.000 0.620 122 A CB -0.695 18.312 19.000 0.012 0.000 0.819 122 A HN 0.701 nan 8.150 nan 0.000 0.442 123 E N -0.598 119.607 120.200 0.008 0.000 2.086 123 E HA -0.307 4.044 4.350 0.002 0.000 0.200 123 E C 2.235 178.841 176.600 0.010 0.000 1.012 123 E CA 1.640 58.044 56.400 0.005 0.000 0.812 123 E CB -0.213 29.490 29.700 0.005 0.000 0.743 123 E HN 0.801 nan 8.360 nan 0.000 0.453 124 Q N 0.554 120.362 119.800 0.014 0.000 2.083 124 Q HA -0.149 4.192 4.340 0.002 0.000 0.198 124 Q C 2.406 178.423 176.000 0.028 0.000 0.969 124 Q CA 0.713 56.527 55.803 0.019 0.000 0.838 124 Q CB -0.004 28.743 28.738 0.016 0.000 0.900 124 Q HN 0.209 nan 8.270 nan 0.000 0.436 125 L N 0.796 122.039 121.223 0.032 0.000 2.046 125 L HA -0.175 4.166 4.340 0.002 0.000 0.208 125 L C 2.171 179.070 176.870 0.048 0.000 1.077 125 L CA 1.435 56.309 54.840 0.057 0.000 0.747 125 L CB -0.759 41.343 42.059 0.072 0.000 0.896 125 L HN 0.319 nan 8.230 nan 0.000 0.432 126 L N -0.428 120.803 121.223 0.014 0.000 2.042 126 L HA -0.191 4.150 4.340 0.002 0.000 0.210 126 L C 2.759 179.622 176.870 -0.012 0.000 1.076 126 L CA 2.177 57.001 54.840 -0.027 0.000 0.749 126 L CB -0.879 41.163 42.059 -0.027 0.000 0.893 126 L HN 0.663 nan 8.230 nan 0.000 0.432 127 S N -2.150 113.558 115.700 0.013 0.000 2.436 127 S HA -0.156 4.315 4.470 0.002 0.000 0.228 127 S C 1.857 176.491 174.600 0.056 0.000 1.014 127 S CA 0.723 58.938 58.200 0.026 0.000 0.950 127 S CB -0.389 62.825 63.200 0.023 0.000 0.784 127 S HN 0.625 nan 8.310 nan 0.000 0.504 128 Q N 0.896 120.736 119.800 0.068 0.000 2.123 128 Q HA 0.122 4.463 4.340 0.002 0.000 0.199 128 Q C 2.593 178.690 176.000 0.161 0.000 0.966 128 Q CA 1.316 57.182 55.803 0.105 0.000 0.845 128 Q CB -0.473 28.320 28.738 0.091 0.000 0.907 128 Q HN 0.769 nan 8.270 nan 0.000 0.439 129 A N 1.244 124.139 122.820 0.124 0.000 1.858 129 A HA -0.204 4.117 4.320 0.002 0.000 0.216 129 A C 1.985 179.639 177.584 0.117 0.000 1.190 129 A CA 1.238 53.342 52.037 0.112 0.000 0.617 129 A CB -0.465 18.396 19.000 -0.232 0.000 0.827 129 A HN 0.192 nan 8.150 nan 0.000 0.443 130 R N -0.565 119.962 120.500 0.045 0.000 2.112 130 R HA -0.251 4.090 4.340 0.002 0.000 0.242 130 R C 2.091 178.463 176.300 0.121 0.000 1.137 130 R CA 2.103 58.239 56.100 0.060 0.000 0.944 130 R CB -0.613 29.703 30.300 0.027 0.000 0.857 130 R HN 0.726 nan 8.270 nan 0.000 0.435 131 D N -0.233 120.249 120.400 0.137 0.000 2.123 131 D HA -0.214 4.427 4.640 0.002 0.000 0.196 131 D C 1.705 178.126 176.300 0.201 0.000 0.992 131 D CA 1.215 55.306 54.000 0.151 0.000 0.833 131 D CB -0.146 40.741 40.800 0.145 0.000 0.954 131 D HN 0.199 nan 8.370 nan 0.000 0.455 132 F N 0.659 120.693 119.950 0.141 0.000 2.146 132 F HA -0.033 4.495 4.527 0.002 0.000 0.298 132 F C 1.946 177.876 175.800 0.216 0.000 1.096 132 F CA 0.928 59.045 58.000 0.195 0.000 1.275 132 F CB -0.165 38.957 39.000 0.203 0.000 1.008 132 F HN -0.039 nan 8.300 nan 0.000 0.480 133 I N 1.045 121.613 120.570 -0.003 0.000 2.226 133 I HA -0.299 3.872 4.170 0.002 0.000 0.245 133 I C 1.982 178.120 176.117 0.034 0.000 1.100 133 I CA 1.154 62.455 61.300 0.001 0.000 1.374 133 I CB -1.692 36.425 38.000 0.194 0.000 1.057 133 I HN 0.242 nan 8.210 nan 0.000 0.413 134 N N 1.014 119.764 118.700 0.083 0.000 2.104 134 N HA -0.198 4.543 4.740 0.002 0.000 0.190 134 N C 1.833 177.291 175.510 -0.087 0.000 1.024 134 N CA 1.131 54.213 53.050 0.053 0.000 0.853 134 N CB -0.337 38.226 38.487 0.127 0.000 1.008 134 N HN 0.522 nan 8.380 nan 0.000 0.424 135 Q N -0.503 119.248 119.800 -0.082 0.000 2.096 135 Q HA -0.186 4.155 4.340 0.002 0.000 0.204 135 Q C 1.820 177.574 176.000 -0.410 0.000 0.982 135 Q CA 1.294 57.053 55.803 -0.075 0.000 0.850 135 Q CB -0.263 28.575 28.738 0.166 0.000 0.901 135 Q HN 0.481 nan 8.270 nan 0.000 0.422 136 Y N -0.090 119.712 120.300 -0.830 0.000 2.163 136 Y HA -0.279 4.272 4.550 0.002 0.000 0.288 136 Y C 1.733 177.100 175.900 -0.888 0.000 1.136 136 Y CA 1.574 58.916 58.100 -1.264 0.000 1.147 136 Y CB -0.398 37.402 38.460 -1.100 0.000 0.987 136 Y HN 0.059 nan 8.280 nan 0.000 0.509 137 Y N -0.850 119.038 120.300 -0.688 0.000 2.293 137 Y HA -0.184 4.367 4.550 0.002 0.000 0.291 137 Y C 3.056 178.623 175.900 -0.554 0.000 1.137 137 Y CA 1.700 59.382 58.100 -0.696 0.000 1.202 137 Y CB -0.690 37.233 38.460 -0.896 0.000 0.990 137 Y HN 0.213 nan 8.280 nan 0.000 0.537 138 S N -0.618 114.882 115.700 -0.333 0.000 2.382 138 S HA -0.205 4.266 4.470 0.002 0.000 0.228 138 S C 2.367 176.813 174.600 -0.257 0.000 1.027 138 S CA 1.495 59.563 58.200 -0.219 0.000 0.991 138 S CB -0.658 62.464 63.200 -0.130 0.000 0.823 138 S HN 0.566 nan 8.310 nan 0.000 0.469 139 S N 1.664 117.122 115.700 -0.403 0.000 2.423 139 S HA -0.039 4.432 4.470 0.002 0.000 0.231 139 S C 1.581 175.975 174.600 -0.343 0.000 1.014 139 S CA 1.010 59.016 58.200 -0.322 0.000 0.965 139 S CB -0.862 62.093 63.200 -0.408 0.000 0.785 139 S HN 0.801 nan 8.310 nan 0.000 0.495 140 I N -3.248 117.005 120.570 -0.529 0.000 3.891 140 I HA 0.449 4.620 4.170 0.002 0.000 0.331 140 I C 0.320 176.282 176.117 -0.258 0.000 1.406 140 I CA -0.522 60.532 61.300 -0.410 0.000 1.139 140 I CB 0.114 37.766 38.000 -0.580 0.000 1.056 140 I HN -0.083 nan 8.210 nan 0.000 0.399 141 K N 0.439 120.713 120.400 -0.211 0.000 3.547 141 K HA -0.175 4.146 4.320 0.002 0.000 0.309 141 K C 0.561 177.114 176.600 -0.080 0.000 1.324 141 K CA 0.836 57.053 56.287 -0.118 0.000 0.988 141 K CB -1.575 30.875 32.500 -0.084 0.000 1.261 141 K HN 0.471 nan 8.250 nan 0.000 0.444 142 R N 1.379 121.830 120.500 -0.083 0.000 2.547 142 R HA 0.118 4.459 4.340 0.002 0.000 0.258 142 R C 0.296 176.637 176.300 0.068 0.000 1.115 142 R CA 0.007 56.121 56.100 0.023 0.000 1.152 142 R CB 0.025 30.383 30.300 0.096 0.000 1.221 142 R HN 0.119 nan 8.270 nan 0.000 0.539 143 S N -0.129 115.574 115.700 0.005 0.000 2.544 143 S HA 0.231 4.702 4.470 0.002 0.000 0.290 143 S C 1.323 176.007 174.600 0.140 0.000 1.276 143 S CA 1.098 59.325 58.200 0.045 0.000 1.075 143 S CB 0.265 63.467 63.200 0.002 0.000 0.849 143 S HN 0.744 nan 8.310 nan 0.000 0.494 144 G N 3.270 112.269 108.800 0.331 0.000 2.205 144 G HA2 -0.303 3.658 3.960 0.002 0.000 0.261 144 G HA3 -0.303 3.658 3.960 0.002 0.000 0.261 144 G C 0.337 175.252 174.900 0.024 0.000 0.980 144 G CA 0.439 45.600 45.100 0.101 0.000 0.632 144 G HN 1.374 nan 8.290 nan 0.000 0.533 145 S N -0.418 115.315 115.700 0.056 0.000 2.617 145 S HA 0.455 4.926 4.470 0.002 0.000 0.255 145 S C 1.358 175.941 174.600 -0.028 0.000 1.318 145 S CA 0.603 58.814 58.200 0.018 0.000 0.978 145 S CB 0.897 64.128 63.200 0.052 0.000 0.961 145 S HN 0.245 nan 8.310 nan 0.000 0.582 146 Q N 0.464 120.253 119.800 -0.019 0.000 2.016 146 Q HA -0.058 4.283 4.340 0.002 0.000 0.200 146 Q C 2.728 178.701 176.000 -0.045 0.000 0.978 146 Q CA 1.689 57.471 55.803 -0.036 0.000 0.833 146 Q CB -1.268 27.461 28.738 -0.015 0.000 0.895 146 Q HN 0.919 nan 8.270 nan 0.000 0.427 147 A N 0.768 123.590 122.820 0.004 0.000 1.971 147 A HA -0.292 4.029 4.320 0.002 0.000 0.222 147 A C 1.943 179.436 177.584 -0.152 0.000 1.182 147 A CA 2.161 54.224 52.037 0.044 0.000 0.649 147 A CB -1.101 18.020 19.000 0.203 0.000 0.818 147 A HN 0.600 nan 8.150 nan 0.000 0.458 148 H N -1.440 117.283 119.070 -0.579 0.000 2.326 148 H HA -0.092 4.465 4.556 0.002 0.000 0.301 148 H C 2.157 177.169 175.328 -0.527 0.000 1.081 148 H CA 1.079 56.449 56.048 -1.129 0.000 1.334 148 H CB 0.087 29.329 29.762 -0.865 0.000 1.385 148 H HN 0.437 nan 8.280 nan 0.000 0.504 149 E N 0.902 120.901 120.200 -0.336 0.000 2.031 149 E HA -0.167 4.184 4.350 0.002 0.000 0.193 149 E C 2.093 178.588 176.600 -0.174 0.000 0.994 149 E CA 1.191 57.417 56.400 -0.289 0.000 0.800 149 E CB -0.138 29.441 29.700 -0.201 0.000 0.752 149 E HN 0.665 nan 8.360 nan 0.000 0.447 150 E N 0.129 120.261 120.200 -0.113 0.000 2.265 150 E HA -0.187 4.164 4.350 0.002 0.000 0.196 150 E C 2.111 178.694 176.600 -0.028 0.000 0.996 150 E CA 0.637 57.005 56.400 -0.054 0.000 0.832 150 E CB -0.007 29.681 29.700 -0.020 0.000 0.756 150 E HN -0.056 nan 8.360 nan 0.000 0.491 151 R N 0.923 121.403 120.500 -0.034 0.000 2.100 151 R HA -0.009 4.332 4.340 0.002 0.000 0.220 151 R C 2.004 178.312 176.300 0.014 0.000 1.091 151 R CA 0.716 56.840 56.100 0.041 0.000 0.986 151 R CB -0.275 30.114 30.300 0.149 0.000 0.888 151 R HN 0.101 nan 8.270 nan 0.000 0.444 152 L N 0.432 121.627 121.223 -0.047 0.000 2.012 152 L HA -0.246 4.095 4.340 0.002 0.000 0.210 152 L C 2.531 179.362 176.870 -0.065 0.000 1.073 152 L CA 1.863 56.663 54.840 -0.067 0.000 0.748 152 L CB -0.499 41.478 42.059 -0.137 0.000 0.891 152 L HN 0.331 nan 8.230 nan 0.000 0.431 153 Q N -0.402 119.360 119.800 -0.064 0.000 2.096 153 Q HA -0.254 4.087 4.340 0.002 0.000 0.204 153 Q C 2.147 178.134 176.000 -0.022 0.000 0.982 153 Q CA 1.694 57.470 55.803 -0.045 0.000 0.850 153 Q CB -0.137 28.576 28.738 -0.041 0.000 0.901 153 Q HN 0.529 nan 8.270 nan 0.000 0.422 154 E N -0.109 120.089 120.200 -0.004 0.000 2.038 154 E HA -0.191 4.160 4.350 0.002 0.000 0.195 154 E C 2.134 178.744 176.600 0.018 0.000 1.000 154 E CA 1.472 57.887 56.400 0.026 0.000 0.803 154 E CB -0.050 29.685 29.700 0.058 0.000 0.750 154 E HN 0.132 nan 8.360 nan 0.000 0.448 155 V N 1.849 121.748 119.914 -0.025 0.000 2.287 155 V HA -0.288 3.833 4.120 0.002 0.000 0.248 155 V C 2.134 178.152 176.094 -0.126 0.000 1.053 155 V CA 1.982 64.199 62.300 -0.138 0.000 1.027 155 V CB -0.502 31.152 31.823 -0.281 0.000 0.646 155 V HN 0.281 nan 8.190 nan 0.000 0.447 156 E N 0.232 120.380 120.200 -0.087 0.000 2.077 156 E HA -0.202 4.149 4.350 0.002 0.000 0.193 156 E C 2.359 178.945 176.600 -0.024 0.000 0.989 156 E CA 1.335 57.700 56.400 -0.059 0.000 0.800 156 E CB -0.361 29.309 29.700 -0.050 0.000 0.746 156 E HN 0.604 nan 8.360 nan 0.000 0.452 157 A N 1.612 124.427 122.820 -0.009 0.000 1.908 157 A HA -0.265 4.056 4.320 0.002 0.000 0.218 157 A C 2.066 179.669 177.584 0.030 0.000 1.181 157 A CA 1.755 53.799 52.037 0.011 0.000 0.627 157 A CB -0.467 18.544 19.000 0.017 0.000 0.818 157 A HN 0.233 nan 8.150 nan 0.000 0.445 158 E N -0.538 119.690 120.200 0.047 0.000 2.072 158 E HA -0.096 4.255 4.350 0.002 0.000 0.190 158 E C 1.946 178.596 176.600 0.083 0.000 0.982 158 E CA 1.172 57.626 56.400 0.090 0.000 0.803 158 E CB -0.063 29.733 29.700 0.159 0.000 0.755 158 E HN 0.331 nan 8.360 nan 0.000 0.453 159 V N 1.201 121.148 119.914 0.054 0.000 2.343 159 V HA -0.271 3.850 4.120 0.002 0.000 0.247 159 V C 2.403 178.517 176.094 0.035 0.000 1.051 159 V CA 1.764 64.095 62.300 0.051 0.000 1.036 159 V CB -0.761 31.071 31.823 0.014 0.000 0.654 159 V HN 0.401 nan 8.190 nan 0.000 0.451 160 A N -0.289 122.543 122.820 0.020 0.000 1.917 160 A HA -0.241 4.080 4.320 0.002 0.000 0.219 160 A C 2.452 180.050 177.584 0.024 0.000 1.182 160 A CA 2.611 54.658 52.037 0.016 0.000 0.633 160 A CB -0.643 18.362 19.000 0.008 0.000 0.819 160 A HN 0.536 nan 8.150 nan 0.000 0.448 161 S N -1.578 114.141 115.700 0.032 0.000 2.425 161 S HA -0.023 4.448 4.470 0.002 0.000 0.225 161 S C 1.823 176.447 174.600 0.040 0.000 1.024 161 S CA 1.515 59.736 58.200 0.035 0.000 0.951 161 S CB -0.034 63.189 63.200 0.039 0.000 0.796 161 S HN 0.901 nan 8.310 nan 0.000 0.498 162 T N -2.859 111.725 114.554 0.051 0.000 3.004 162 T HA 0.458 4.809 4.350 0.002 0.000 0.266 162 T C 1.398 176.127 174.700 0.047 0.000 0.986 162 T CA 0.826 62.960 62.100 0.056 0.000 0.902 162 T CB 0.484 69.401 68.868 0.082 0.000 1.118 162 T HN 0.472 nan 8.240 nan 0.000 0.522 163 G N 0.382 109.208 108.800 0.043 0.000 2.189 163 G HA2 -0.224 3.737 3.960 0.002 0.000 0.267 163 G HA3 -0.224 3.737 3.960 0.002 0.000 0.267 163 G C 0.217 175.141 174.900 0.041 0.000 0.975 163 G CA 0.752 45.873 45.100 0.035 0.000 0.644 163 G HN 1.048 nan 8.290 nan 0.000 0.537 164 T N -1.702 112.886 114.554 0.057 0.000 2.665 164 T HA 0.690 5.041 4.350 0.002 0.000 0.303 164 T C -1.223 173.557 174.700 0.134 0.000 1.334 164 T CA 0.439 62.568 62.100 0.048 0.000 1.011 164 T CB 1.389 70.201 68.868 -0.095 0.000 1.573 164 T HN 1.535 nan 8.240 nan 0.000 0.492 165 Y N -0.843 119.327 120.300 -0.216 0.000 2.853 165 Y HA 0.839 5.390 4.550 0.002 0.000 0.326 165 Y C -1.597 174.011 175.900 -0.487 0.000 1.384 165 Y CA -1.187 56.802 58.100 -0.184 0.000 1.077 165 Y CB 0.634 39.078 38.460 -0.027 0.000 1.395 165 Y HN 0.791 nan 8.280 nan 0.000 0.451 166 H N 0.194 119.261 119.070 -0.005 0.000 2.768 166 H HA 0.685 5.242 4.556 0.002 0.000 0.371 166 H C -1.081 174.277 175.328 0.050 0.000 1.151 166 H CA -0.828 55.167 56.048 -0.088 0.000 1.165 166 H CB 1.988 31.753 29.762 0.004 0.000 1.722 166 H HN 0.704 nan 8.280 nan 0.000 0.543 167 L N 2.188 123.483 121.223 0.121 0.000 2.399 167 L HA 0.433 4.774 4.340 0.002 0.000 0.266 167 L C 0.377 177.323 176.870 0.127 0.000 1.114 167 L CA -0.993 53.944 54.840 0.162 0.000 0.804 167 L CB 0.448 42.578 42.059 0.117 0.000 1.146 167 L HN 0.387 nan 8.230 nan 0.000 0.451 168 R N 1.119 121.672 120.500 0.088 0.000 2.531 168 R HA 0.071 4.412 4.340 0.002 0.000 0.273 168 R C 0.888 177.182 176.300 -0.010 0.000 1.070 168 R CA -0.333 55.784 56.100 0.029 0.000 1.112 168 R CB 0.519 30.815 30.300 -0.007 0.000 1.049 168 R HN 0.678 nan 8.270 nan 0.000 0.508 169 E N 1.268 121.460 120.200 -0.013 0.000 2.065 169 E HA -0.263 4.088 4.350 0.002 0.000 0.201 169 E C 1.289 177.870 176.600 -0.031 0.000 1.016 169 E CA 2.487 58.870 56.400 -0.028 0.000 0.818 169 E CB 0.139 29.826 29.700 -0.022 0.000 0.749 169 E HN 0.672 nan 8.360 nan 0.000 0.453 170 S N 0.002 115.683 115.700 -0.033 0.000 2.382 170 S HA -0.192 4.279 4.470 0.002 0.000 0.228 170 S C 1.806 176.387 174.600 -0.032 0.000 1.027 170 S CA 1.306 59.506 58.200 0.000 0.000 0.991 170 S CB -0.333 62.896 63.200 0.048 0.000 0.823 170 S HN 0.336 nan 8.310 nan 0.000 0.469 171 E N 0.953 121.011 120.200 -0.238 0.000 2.077 171 E HA -0.072 4.279 4.350 0.002 0.000 0.193 171 E C 2.018 178.734 176.600 0.194 0.000 0.989 171 E CA 1.117 57.395 56.400 -0.204 0.000 0.800 171 E CB -0.340 29.254 29.700 -0.176 0.000 0.746 171 E HN 0.395 nan 8.360 nan 0.000 0.452 172 L N 0.708 121.964 121.223 0.054 0.000 2.012 172 L HA -0.203 4.138 4.340 0.002 0.000 0.210 172 L C 2.247 179.117 176.870 -0.001 0.000 1.073 172 L CA 1.479 56.297 54.840 -0.037 0.000 0.748 172 L CB -0.433 41.542 42.059 -0.140 0.000 0.891 172 L HN -0.022 nan 8.230 nan 0.000 0.431 173 V N -0.535 119.399 119.914 0.033 0.000 2.287 173 V HA -0.346 3.775 4.120 0.002 0.000 0.248 173 V C 2.321 178.517 176.094 0.170 0.000 1.053 173 V CA 2.262 64.597 62.300 0.058 0.000 1.027 173 V CB -0.937 30.917 31.823 0.052 0.000 0.646 173 V HN 0.584 nan 8.190 nan 0.000 0.447 174 F N 1.889 121.925 119.950 0.143 0.000 2.134 174 F HA -0.057 4.471 4.527 0.002 0.000 0.299 174 F C 2.165 178.113 175.800 0.247 0.000 1.097 174 F CA 1.796 59.936 58.000 0.233 0.000 1.264 174 F CB -0.808 38.406 39.000 0.356 0.000 1.001 174 F HN 0.128 nan 8.300 nan 0.000 0.479 175 G N -0.212 108.736 108.800 0.247 0.000 2.418 175 G HA2 -0.203 3.758 3.960 0.002 0.000 0.217 175 G HA3 -0.203 3.758 3.960 0.002 0.000 0.217 175 G C 1.821 176.621 174.900 -0.166 0.000 1.158 175 G CA 0.806 45.930 45.100 0.041 0.000 0.771 175 G HN 0.635 nan 8.290 nan 0.000 0.545 176 A N 1.103 123.848 122.820 -0.124 0.000 1.865 176 A HA -0.063 4.258 4.320 0.002 0.000 0.217 176 A C 2.298 179.886 177.584 0.007 0.000 1.191 176 A CA 2.101 54.069 52.037 -0.114 0.000 0.623 176 A CB -0.461 18.499 19.000 -0.066 0.000 0.826 176 A HN 0.369 nan 8.150 nan 0.000 0.444 177 K N -1.155 119.291 120.400 0.076 0.000 2.103 177 K HA -0.202 4.119 4.320 0.002 0.000 0.207 177 K C 2.329 179.009 176.600 0.133 0.000 1.048 177 K CA 1.686 58.124 56.287 0.250 0.000 0.930 177 K CB -0.111 32.565 32.500 0.293 0.000 0.716 177 K HN 0.492 nan 8.250 nan 0.000 0.444 178 Q N 0.247 119.943 119.800 -0.173 0.000 2.172 178 Q HA 0.006 4.347 4.340 0.002 0.000 0.200 178 Q C 1.820 177.686 176.000 -0.223 0.000 0.964 178 Q CA 1.310 56.911 55.803 -0.337 0.000 0.855 178 Q CB -0.019 28.383 28.738 -0.559 0.000 0.918 178 Q HN 0.333 nan 8.270 nan 0.000 0.444 179 A N -0.550 122.141 122.820 -0.214 0.000 1.902 179 A HA -0.182 4.139 4.320 0.002 0.000 0.217 179 A C 1.774 179.404 177.584 0.076 0.000 1.181 179 A CA 1.357 53.201 52.037 -0.323 0.000 0.623 179 A CB -1.141 17.297 19.000 -0.937 0.000 0.818 179 A HN 0.685 nan 8.150 nan 0.000 0.443 180 W N 1.026 122.378 121.300 0.087 0.000 2.333 180 W HA -0.163 4.498 4.660 0.001 0.000 0.316 180 W C 2.401 178.896 176.519 -0.041 0.000 1.215 180 W CA 1.678 59.088 57.345 0.108 0.000 1.278 180 W CB -0.763 28.739 29.460 0.071 0.000 1.154 180 W HN 0.374 nan 8.180 nan 0.000 0.486 181 R N 0.252 120.705 120.500 -0.077 0.000 2.103 181 R HA -0.205 4.136 4.340 0.002 0.000 0.242 181 R C 1.628 177.764 176.300 -0.273 0.000 1.142 181 R CA 1.914 57.730 56.100 -0.473 0.000 0.960 181 R CB -0.683 29.010 30.300 -1.011 0.000 0.858 181 R HN 0.123 nan 8.270 nan 0.000 0.439 182 N N 0.342 118.937 118.700 -0.175 0.000 2.521 182 N HA -0.003 4.738 4.740 0.002 0.000 0.188 182 N C -0.369 175.100 175.510 -0.068 0.000 1.146 182 N CA 0.651 53.624 53.050 -0.128 0.000 0.893 182 N CB 0.338 38.753 38.487 -0.119 0.000 0.975 182 N HN 0.184 nan 8.380 nan 0.000 0.451 183 A N 1.927 124.756 122.820 0.016 0.000 2.444 183 A HA 0.266 4.587 4.320 0.002 0.000 0.287 183 A C -1.307 176.266 177.584 -0.019 0.000 1.195 183 A CA -0.971 51.086 52.037 0.032 0.000 0.858 183 A CB 0.429 19.503 19.000 0.124 0.000 1.117 183 A HN -0.003 nan 8.150 nan 0.000 0.521 184 P HA -0.048 nan 4.420 nan 0.000 0.225 184 P C 1.071 178.326 177.300 -0.074 0.000 1.156 184 P CA 0.896 63.947 63.100 -0.081 0.000 0.787 184 P CB 0.188 31.808 31.700 -0.134 0.000 0.802 185 R N -1.736 118.681 120.500 -0.138 0.000 2.313 185 R HA 0.118 4.459 4.340 0.002 0.000 0.199 185 R C 0.154 176.467 176.300 0.021 0.000 0.958 185 R CA -0.062 55.965 56.100 -0.122 0.000 1.047 185 R CB -0.558 29.435 30.300 -0.512 0.000 0.955 185 R HN 0.183 nan 8.270 nan 0.000 0.481 186 C N 0.195 119.493 119.300 -0.003 0.000 2.273 186 C HA 0.246 4.707 4.460 0.002 0.000 0.328 186 C C 1.804 176.746 174.990 -0.081 0.000 1.275 186 C CA -0.719 58.321 59.018 0.036 0.000 1.704 186 C CB 0.777 28.613 27.740 0.160 0.000 2.326 186 C HN 0.258 nan 8.230 nan 0.000 0.517 187 V N 5.752 125.582 119.914 -0.141 0.000 3.306 187 V HA 0.181 4.302 4.120 0.002 0.000 0.264 187 V C 1.872 177.967 176.094 0.001 0.000 1.149 187 V CA 2.178 64.290 62.300 -0.313 0.000 1.143 187 V CB -0.036 31.651 31.823 -0.225 0.000 0.767 187 V HN 1.079 nan 8.190 nan 0.000 0.476 188 G N -0.768 108.080 108.800 0.080 0.000 3.233 188 G HA2 0.009 3.970 3.960 0.002 0.000 0.227 188 G HA3 0.009 3.970 3.960 0.002 0.000 0.227 188 G C 1.305 176.219 174.900 0.025 0.000 1.175 188 G CA -0.292 44.874 45.100 0.111 0.000 0.781 188 G HN 0.431 nan 8.290 nan 0.000 0.542 189 R N -0.371 120.065 120.500 -0.107 0.000 2.285 189 R HA 0.029 4.370 4.340 0.002 0.000 0.213 189 R C 2.057 177.906 176.300 -0.751 0.000 1.068 189 R CA 0.155 55.895 56.100 -0.601 0.000 1.004 189 R CB -0.192 29.779 30.300 -0.547 0.000 0.873 189 R HN 0.398 nan 8.270 nan 0.000 0.467 190 I N 1.228 121.531 120.570 -0.445 0.000 2.399 190 I HA -0.279 3.892 4.170 0.002 0.000 0.254 190 I C 1.519 177.515 176.117 -0.202 0.000 1.146 190 I CA 1.638 62.834 61.300 -0.173 0.000 1.412 190 I CB 0.072 38.089 38.000 0.030 0.000 1.076 190 I HN 0.101 nan 8.210 nan 0.000 0.432 191 Q N -0.098 119.512 119.800 -0.316 0.000 2.360 191 Q HA -0.058 4.283 4.340 0.002 0.000 0.202 191 Q C 1.647 177.231 176.000 -0.693 0.000 0.915 191 Q CA 0.357 55.976 55.803 -0.307 0.000 0.943 191 Q CB -0.362 28.354 28.738 -0.037 0.000 1.064 191 Q HN 0.828 nan 8.270 nan 0.000 0.511 192 W N -0.337 120.327 121.300 -1.061 0.000 2.350 192 W HA -0.084 4.577 4.660 0.002 0.000 0.289 192 W C 1.088 177.331 176.519 -0.460 0.000 1.215 192 W CA 1.136 57.690 57.345 -1.319 0.000 1.236 192 W CB -1.067 27.807 29.460 -0.976 0.000 1.130 192 W HN 0.087 nan 8.180 nan 0.000 0.541 193 G N 1.062 109.232 108.800 -1.050 0.000 2.813 193 G HA2 -0.111 3.850 3.960 0.002 0.000 0.209 193 G HA3 -0.111 3.850 3.960 0.002 0.000 0.209 193 G C 0.645 175.356 174.900 -0.315 0.000 1.150 193 G CA -0.228 44.345 45.100 -0.878 0.000 0.785 193 G HN 0.196 nan 8.290 nan 0.000 0.535 194 K N 0.338 120.648 120.400 -0.150 0.000 2.356 194 K HA 0.541 4.862 4.320 0.002 0.000 0.243 194 K C -1.603 175.117 176.600 0.200 0.000 1.072 194 K CA -0.604 55.700 56.287 0.028 0.000 1.014 194 K CB 0.372 32.906 32.500 0.058 0.000 1.523 194 K HN 0.065 nan 8.250 nan 0.000 0.455 195 L N 3.100 124.413 121.223 0.151 0.000 2.516 195 L HA 0.322 4.663 4.340 0.002 0.000 0.267 195 L C -1.402 175.471 176.870 0.006 0.000 0.957 195 L CA -0.417 54.518 54.840 0.158 0.000 0.860 195 L CB 1.924 44.140 42.059 0.263 0.000 1.265 195 L HN 0.443 nan 8.230 nan 0.000 0.403 196 Q N 3.083 122.845 119.800 -0.064 0.000 2.295 196 Q HA 0.551 4.892 4.340 0.002 0.000 0.259 196 Q C -1.516 174.174 176.000 -0.517 0.000 0.976 196 Q CA -0.017 55.588 55.803 -0.330 0.000 0.923 196 Q CB 1.218 29.694 28.738 -0.437 0.000 1.185 196 Q HN 0.527 nan 8.270 nan 0.000 0.410 197 V N 6.350 125.939 119.914 -0.543 0.000 2.357 197 V HA 0.413 4.533 4.120 0.002 0.000 0.284 197 V C -0.784 174.955 176.094 -0.592 0.000 1.018 197 V CA -0.584 61.454 62.300 -0.437 0.000 0.841 197 V CB 0.420 32.111 31.823 -0.219 0.000 0.991 197 V HN 0.640 nan 8.190 nan 0.000 0.437 198 F N 2.481 122.323 119.950 -0.181 0.000 2.405 198 F HA 0.386 4.913 4.527 0.002 0.000 0.355 198 F C 0.585 176.242 175.800 -0.239 0.000 1.121 198 F CA -0.811 57.081 58.000 -0.179 0.000 1.112 198 F CB 0.922 39.835 39.000 -0.145 0.000 1.126 198 F HN 0.391 nan 8.300 nan 0.000 0.481 199 D N 3.086 123.465 120.400 -0.035 0.000 2.352 199 D HA 0.350 4.991 4.640 0.002 0.000 0.245 199 D C 0.082 176.247 176.300 -0.226 0.000 1.224 199 D CA 0.139 54.055 54.000 -0.140 0.000 0.879 199 D CB 1.123 41.878 40.800 -0.075 0.000 1.057 199 D HN 0.639 nan 8.370 nan 0.000 0.491 200 A N 4.611 127.116 122.820 -0.525 0.000 2.713 200 A HA 0.166 4.487 4.320 0.002 0.000 0.296 200 A C 1.559 178.844 177.584 -0.499 0.000 1.255 200 A CA -0.389 51.073 52.037 -0.959 0.000 0.955 200 A CB 0.044 17.918 19.000 -1.877 0.000 1.149 200 A HN 0.527 nan 8.150 nan 0.000 0.538 201 R N 0.884 121.229 120.500 -0.258 0.000 2.276 201 R HA -0.036 4.304 4.340 0.002 0.000 0.203 201 R C -0.053 176.196 176.300 -0.086 0.000 1.017 201 R CA 0.988 57.008 56.100 -0.134 0.000 1.010 201 R CB 0.087 30.364 30.300 -0.039 0.000 0.900 201 R HN 0.637 nan 8.270 nan 0.000 0.469 202 D N 0.133 120.503 120.400 -0.049 0.000 3.110 202 D HA -0.002 4.639 4.640 0.002 0.000 0.254 202 D C -0.750 175.599 176.300 0.083 0.000 1.283 202 D CA -0.272 53.745 54.000 0.028 0.000 0.944 202 D CB -0.192 40.646 40.800 0.062 0.000 1.066 202 D HN -0.043 nan 8.370 nan 0.000 0.496 203 C N 1.383 120.696 119.300 0.021 0.000 2.369 203 C HA 0.575 5.036 4.460 0.002 0.000 0.322 203 C C 1.031 176.103 174.990 0.136 0.000 1.258 203 C CA -0.238 58.841 59.018 0.102 0.000 1.487 203 C CB 0.678 28.457 27.740 0.065 0.000 2.165 203 C HN 0.508 nan 8.230 nan 0.000 0.483 204 S N 2.577 118.415 115.700 0.230 0.000 2.730 204 S HA 0.378 4.849 4.470 0.002 0.000 0.244 204 S C -0.032 174.735 174.600 0.277 0.000 1.022 204 S CA 0.185 58.566 58.200 0.301 0.000 1.014 204 S CB -0.225 63.091 63.200 0.193 0.000 0.963 204 S HN 1.348 nan 8.310 nan 0.000 0.540 205 S N -0.573 115.290 115.700 0.272 0.000 2.565 205 S HA 0.796 5.267 4.470 0.002 0.000 0.269 205 S C 0.785 175.471 174.600 0.144 0.000 1.153 205 S CA -0.315 57.989 58.200 0.172 0.000 0.835 205 S CB 0.933 64.207 63.200 0.123 0.000 1.122 205 S HN 0.514 nan 8.310 nan 0.000 0.462 206 A N 1.097 123.971 122.820 0.091 0.000 1.902 206 A HA -0.049 4.272 4.320 0.002 0.000 0.217 206 A C 2.151 179.676 177.584 -0.098 0.000 1.181 206 A CA 1.516 53.576 52.037 0.039 0.000 0.623 206 A CB -1.030 18.061 19.000 0.152 0.000 0.818 206 A HN 0.761 nan 8.150 nan 0.000 0.443 207 Q N -0.023 119.794 119.800 0.029 0.000 2.062 207 Q HA -0.252 4.089 4.340 0.002 0.000 0.209 207 Q C 1.931 177.908 176.000 -0.037 0.000 0.996 207 Q CA 2.318 58.106 55.803 -0.025 0.000 0.859 207 Q CB -0.467 28.341 28.738 0.116 0.000 0.920 207 Q HN 0.832 nan 8.270 nan 0.000 0.415 208 E N -0.366 119.867 120.200 0.056 0.000 2.110 208 E HA -0.153 4.198 4.350 0.002 0.000 0.193 208 E C 2.158 178.888 176.600 0.216 0.000 0.988 208 E CA 1.030 57.507 56.400 0.128 0.000 0.804 208 E CB -0.126 29.697 29.700 0.204 0.000 0.745 208 E HN 0.345 nan 8.360 nan 0.000 0.458 209 M N -0.106 119.552 119.600 0.097 0.000 2.082 209 M HA -0.196 4.285 4.480 0.002 0.000 0.258 209 M C 2.197 178.533 176.300 0.060 0.000 1.069 209 M CA 1.377 56.658 55.300 -0.031 0.000 1.102 209 M CB -0.377 31.966 32.600 -0.429 0.000 1.336 209 M HN 0.133 nan 8.290 nan 0.000 0.404 210 F N 1.323 121.074 119.950 -0.331 0.000 2.126 210 F HA -0.204 4.324 4.527 0.002 0.000 0.299 210 F C 2.319 178.020 175.800 -0.166 0.000 1.096 210 F CA 1.911 59.680 58.000 -0.386 0.000 1.255 210 F CB -0.787 37.683 39.000 -0.883 0.000 0.997 210 F HN 0.064 nan 8.300 nan 0.000 0.479 211 T N -0.432 113.977 114.554 -0.242 0.000 2.684 211 T HA -0.251 4.100 4.350 0.002 0.000 0.267 211 T C 1.735 176.264 174.700 -0.286 0.000 1.036 211 T CA 2.022 63.922 62.100 -0.333 0.000 1.148 211 T CB -0.811 67.900 68.868 -0.263 0.000 0.863 211 T HN 0.308 nan 8.240 nan 0.000 0.436 212 Y N 0.880 121.125 120.300 -0.092 0.000 2.181 212 Y HA -0.007 4.544 4.550 0.002 0.000 0.288 212 Y C 2.285 178.132 175.900 -0.090 0.000 1.146 212 Y CA 0.622 58.676 58.100 -0.078 0.000 1.164 212 Y CB -0.527 37.976 38.460 0.072 0.000 0.982 212 Y HN 0.173 nan 8.280 nan 0.000 0.515 213 I N -1.410 119.242 120.570 0.137 0.000 2.226 213 I HA -0.374 3.797 4.170 0.002 0.000 0.245 213 I C 2.244 178.300 176.117 -0.101 0.000 1.100 213 I CA 1.068 62.390 61.300 0.037 0.000 1.374 213 I CB -0.413 37.616 38.000 0.050 0.000 1.057 213 I HN 0.323 nan 8.210 nan 0.000 0.413 214 C N 0.631 119.756 119.300 -0.291 0.000 2.429 214 C HA -0.139 4.322 4.460 0.002 0.000 0.277 214 C C 2.598 177.480 174.990 -0.179 0.000 1.262 214 C CA 0.795 59.630 59.018 -0.304 0.000 1.733 214 C CB -1.437 25.998 27.740 -0.508 0.000 2.010 214 C HN 0.555 nan 8.230 nan 0.000 0.483 215 N N 0.081 118.654 118.700 -0.212 0.000 2.104 215 N HA -0.159 4.582 4.740 0.002 0.000 0.190 215 N C 1.430 176.833 175.510 -0.178 0.000 1.024 215 N CA 1.658 54.574 53.050 -0.223 0.000 0.853 215 N CB -0.904 37.372 38.487 -0.352 0.000 1.008 215 N HN 0.761 nan 8.380 nan 0.000 0.424 216 H N 0.567 119.459 119.070 -0.296 0.000 2.290 216 H HA 0.004 4.561 4.556 0.002 0.000 0.298 216 H C 2.158 177.508 175.328 0.037 0.000 1.087 216 H CA 1.772 57.723 56.048 -0.161 0.000 1.291 216 H CB -0.127 29.585 29.762 -0.084 0.000 1.369 216 H HN 0.095 nan 8.280 nan 0.000 0.492 217 I N 0.921 121.638 120.570 0.245 0.000 2.127 217 I HA -0.314 3.856 4.170 0.002 0.000 0.241 217 I C 2.726 178.912 176.117 0.115 0.000 1.075 217 I CA 1.560 62.962 61.300 0.171 0.000 1.334 217 I CB -0.412 37.619 38.000 0.052 0.000 1.040 217 I HN 0.338 nan 8.210 nan 0.000 0.405 218 K N 0.971 121.407 120.400 0.059 0.000 2.063 218 K HA -0.279 4.042 4.320 0.002 0.000 0.208 218 K C 2.280 178.929 176.600 0.081 0.000 1.048 218 K CA 1.992 58.306 56.287 0.045 0.000 0.928 218 K CB -0.655 31.850 32.500 0.008 0.000 0.713 218 K HN 0.355 nan 8.250 nan 0.000 0.442 219 Y N 0.909 121.213 120.300 0.008 0.000 2.133 219 Y HA -0.120 4.431 4.550 0.002 0.000 0.287 219 Y C 2.258 178.202 175.900 0.072 0.000 1.134 219 Y CA 2.231 60.363 58.100 0.053 0.000 1.133 219 Y CB -0.529 38.002 38.460 0.119 0.000 0.987 219 Y HN 0.167 nan 8.280 nan 0.000 0.502 220 A N -0.758 122.178 122.820 0.193 0.000 1.933 220 A HA -0.158 4.162 4.320 0.002 0.000 0.218 220 A C 2.172 179.788 177.584 0.054 0.000 1.175 220 A CA 2.226 54.345 52.037 0.137 0.000 0.628 220 A CB -1.236 17.906 19.000 0.238 0.000 0.814 220 A HN 0.534 nan 8.150 nan 0.000 0.444 221 T N -0.639 113.950 114.554 0.058 0.000 2.732 221 T HA -0.065 4.286 4.350 0.002 0.000 0.261 221 T C 0.982 175.679 174.700 -0.006 0.000 1.040 221 T CA 0.879 63.011 62.100 0.053 0.000 1.145 221 T CB -0.447 68.457 68.868 0.060 0.000 0.866 221 T HN 0.744 nan 8.240 nan 0.000 0.427 222 N N 0.702 119.370 118.700 -0.053 0.000 2.714 222 N HA -0.273 4.468 4.740 0.002 0.000 0.253 222 N C -0.660 174.819 175.510 -0.052 0.000 1.024 222 N CA 0.122 53.117 53.050 -0.090 0.000 0.726 222 N CB -0.428 37.953 38.487 -0.176 0.000 0.908 222 N HN 0.269 nan 8.380 nan 0.000 0.542 223 R N -1.744 118.739 120.500 -0.028 0.000 3.758 223 R HA -0.226 4.115 4.340 0.002 0.000 0.299 223 R C 1.252 177.536 176.300 -0.026 0.000 1.182 223 R CA 1.655 57.740 56.100 -0.024 0.000 0.809 223 R CB -1.916 28.367 30.300 -0.029 0.000 1.249 223 R HN 0.904 nan 8.270 nan 0.000 0.497 224 G N -1.062 107.729 108.800 -0.014 0.000 2.218 224 G HA2 -0.341 3.620 3.960 0.002 0.000 0.216 224 G HA3 -0.341 3.620 3.960 0.002 0.000 0.216 224 G C -0.016 174.875 174.900 -0.016 0.000 0.994 224 G CA 0.031 45.124 45.100 -0.011 0.000 0.637 224 G HN 0.491 nan 8.290 nan 0.000 0.505 225 N N 1.033 119.711 118.700 -0.036 0.000 3.083 225 N HA 0.458 5.199 4.740 0.002 0.000 0.260 225 N C 0.064 175.545 175.510 -0.048 0.000 1.163 225 N CA -0.680 52.332 53.050 -0.064 0.000 1.060 225 N CB -0.028 38.416 38.487 -0.072 0.000 1.345 225 N HN 0.119 nan 8.380 nan 0.000 0.515 226 L N 2.371 123.591 121.223 -0.005 0.000 2.456 226 L HA 0.174 4.515 4.340 0.002 0.000 0.272 226 L C 0.576 177.562 176.870 0.193 0.000 1.189 226 L CA 0.787 55.699 54.840 0.121 0.000 0.846 226 L CB 0.462 42.685 42.059 0.274 0.000 1.111 226 L HN 0.355 nan 8.230 nan 0.000 0.475 227 R N 1.414 122.026 120.500 0.187 0.000 2.575 227 R HA 0.446 4.787 4.340 0.002 0.000 0.293 227 R C -0.665 175.794 176.300 0.265 0.000 0.983 227 R CA -0.694 55.539 56.100 0.221 0.000 0.887 227 R CB 1.660 31.952 30.300 -0.013 0.000 1.184 227 R HN 0.585 nan 8.270 nan 0.000 0.445 228 S N 1.555 117.421 115.700 0.277 0.000 2.537 228 S HA 0.374 4.845 4.470 0.002 0.000 0.286 228 S C -0.137 174.529 174.600 0.110 0.000 1.299 228 S CA -0.312 57.952 58.200 0.105 0.000 1.067 228 S CB 1.098 64.304 63.200 0.011 0.000 0.864 228 S HN 0.689 nan 8.310 nan 0.000 0.494 229 A N 2.884 125.733 122.820 0.049 0.000 2.556 229 A HA 0.855 5.176 4.320 0.002 0.000 0.294 229 A C -0.979 176.652 177.584 0.078 0.000 1.091 229 A CA -0.716 51.303 52.037 -0.029 0.000 0.704 229 A CB 1.238 20.137 19.000 -0.169 0.000 1.300 229 A HN 0.806 nan 8.150 nan 0.000 0.406 230 I N 0.181 120.794 120.570 0.072 0.000 2.828 230 I HA 0.704 4.875 4.170 0.002 0.000 0.302 230 I C -1.034 175.239 176.117 0.259 0.000 1.101 230 I CA -0.247 61.205 61.300 0.253 0.000 1.031 230 I CB 2.545 40.641 38.000 0.160 0.000 1.231 230 I HN 0.630 nan 8.210 nan 0.000 0.427 231 T N 5.337 120.041 114.554 0.251 0.000 2.881 231 T HA 0.497 4.848 4.350 0.002 0.000 0.290 231 T C -1.089 173.444 174.700 -0.280 0.000 1.000 231 T CA -0.393 61.708 62.100 0.001 0.000 0.978 231 T CB 1.837 70.682 68.868 -0.039 0.000 0.997 231 T HN 0.243 nan 8.240 nan 0.000 0.443 232 V N 4.403 124.048 119.914 -0.447 0.000 2.378 232 V HA 0.538 4.659 4.120 0.002 0.000 0.288 232 V C -0.701 175.075 176.094 -0.530 0.000 1.016 232 V CA -0.802 61.256 62.300 -0.404 0.000 0.840 232 V CB 0.502 32.069 31.823 -0.426 0.000 0.994 232 V HN 0.737 nan 8.190 nan 0.000 0.431 233 F N 5.007 124.881 119.950 -0.126 0.000 2.364 233 F HA 0.573 5.101 4.527 0.002 0.000 0.316 233 F C -1.892 173.817 175.800 -0.151 0.000 1.133 233 F CA -2.446 55.408 58.000 -0.244 0.000 1.051 233 F CB 0.408 39.268 39.000 -0.233 0.000 1.342 233 F HN 0.279 nan 8.300 nan 0.000 0.507 234 P HA 0.042 nan 4.420 nan 0.000 0.269 234 P C -1.063 176.288 177.300 0.085 0.000 1.209 234 P CA -0.293 62.746 63.100 -0.102 0.000 0.776 234 P CB 0.263 31.730 31.700 -0.388 0.000 0.876 235 Q N 3.101 122.909 119.800 0.014 0.000 2.584 235 Q HA 0.121 4.462 4.340 0.002 0.000 0.235 235 Q C -0.141 175.784 176.000 -0.126 0.000 1.079 235 Q CA -0.309 55.264 55.803 -0.383 0.000 0.977 235 Q CB 0.361 28.646 28.738 -0.755 0.000 1.293 235 Q HN 0.346 nan 8.270 nan 0.000 0.553 236 R N -0.047 120.345 120.500 -0.181 0.000 2.694 236 R HA 0.501 4.842 4.340 0.002 0.000 0.268 236 R C -0.684 175.568 176.300 -0.080 0.000 1.061 236 R CA 0.101 56.162 56.100 -0.065 0.000 1.133 236 R CB 0.377 30.633 30.300 -0.074 0.000 1.020 236 R HN 0.716 nan 8.270 nan 0.000 0.475 237 A N 2.669 125.478 122.820 -0.019 0.000 2.427 237 A HA 0.408 4.729 4.320 0.002 0.000 0.298 237 A C -1.859 175.721 177.584 -0.007 0.000 1.036 237 A CA -1.499 50.529 52.037 -0.014 0.000 0.701 237 A CB 1.549 20.568 19.000 0.031 0.000 1.250 237 A HN 0.513 nan 8.150 nan 0.000 0.412 238 P HA -0.149 nan 4.420 nan 0.000 0.217 238 P C 1.050 178.351 177.300 0.001 0.000 1.148 238 P CA 2.107 65.202 63.100 -0.008 0.000 0.834 238 P CB 0.176 31.873 31.700 -0.005 0.000 0.783 239 G N -0.443 108.361 108.800 0.008 0.000 3.959 239 G HA2 0.378 4.339 3.960 0.002 0.000 0.298 239 G HA3 0.378 4.339 3.960 0.002 0.000 0.298 239 G C 0.128 175.033 174.900 0.008 0.000 1.211 239 G CA -0.323 44.783 45.100 0.009 0.000 1.001 239 G HN 0.441 nan 8.290 nan 0.000 0.561 240 R N -2.246 118.257 120.500 0.004 0.000 2.825 240 R HA 0.502 4.843 4.340 0.002 0.000 0.274 240 R C 0.055 176.350 176.300 -0.008 0.000 1.026 240 R CA -0.467 55.632 56.100 -0.003 0.000 0.867 240 R CB -0.142 30.157 30.300 -0.001 0.000 1.268 240 R HN 0.158 nan 8.270 nan 0.000 0.491 241 G N 0.462 109.247 108.800 -0.024 0.000 2.667 241 G HA2 0.279 4.239 3.960 0.002 0.000 0.250 241 G HA3 0.279 4.239 3.960 0.002 0.000 0.250 241 G C -0.889 173.990 174.900 -0.035 0.000 1.212 241 G CA -0.386 44.699 45.100 -0.024 0.000 0.874 241 G HN 0.601 nan 8.290 nan 0.000 0.561 242 D N -0.402 119.997 120.400 -0.001 0.000 2.255 242 D HA 0.263 4.904 4.640 0.002 0.000 0.249 242 D C 0.043 176.354 176.300 0.018 0.000 1.078 242 D CA -0.004 54.027 54.000 0.052 0.000 0.896 242 D CB 0.999 41.849 40.800 0.083 0.000 1.194 242 D HN 0.108 nan 8.370 nan 0.000 0.429 243 F N 2.044 122.026 119.950 0.052 0.000 2.578 243 F HA 0.119 4.647 4.527 0.002 0.000 0.376 243 F C 1.293 177.132 175.800 0.064 0.000 1.085 243 F CA 0.460 58.482 58.000 0.037 0.000 1.260 243 F CB 0.404 39.425 39.000 0.035 0.000 1.095 243 F HN -0.149 nan 8.300 nan 0.000 0.573 244 R N 3.846 124.479 120.500 0.221 0.000 2.626 244 R HA 0.484 4.824 4.340 0.002 0.000 0.274 244 R C -1.254 175.187 176.300 0.234 0.000 1.031 244 R CA -0.902 55.342 56.100 0.239 0.000 0.898 244 R CB 2.023 32.507 30.300 0.305 0.000 1.222 244 R HN 0.596 nan 8.270 nan 0.000 0.455 245 I N 2.108 122.807 120.570 0.215 0.000 2.312 245 I HA 0.176 4.347 4.170 0.002 0.000 0.290 245 I C 0.561 176.887 176.117 0.349 0.000 1.008 245 I CA -0.426 60.997 61.300 0.205 0.000 1.226 245 I CB 1.082 39.145 38.000 0.105 0.000 1.371 245 I HN 0.516 nan 8.210 nan 0.000 0.468 246 W N 3.425 124.766 121.300 0.068 0.000 2.402 246 W HA -0.066 4.595 4.660 0.002 0.000 0.286 246 W C 0.948 177.555 176.519 0.148 0.000 1.221 246 W CA 0.044 57.486 57.345 0.162 0.000 1.257 246 W CB -0.893 28.654 29.460 0.145 0.000 1.120 246 W HN 0.404 nan 8.180 nan 0.000 0.551 247 N N 0.063 118.925 118.700 0.270 0.000 2.454 247 N HA 0.003 4.744 4.740 0.002 0.000 0.254 247 N C 1.355 176.930 175.510 0.107 0.000 1.228 247 N CA 0.875 54.009 53.050 0.139 0.000 0.900 247 N CB 0.813 39.320 38.487 0.034 0.000 1.089 247 N HN -0.083 nan 8.380 nan 0.000 0.449 248 S N 0.976 116.731 115.700 0.091 0.000 2.446 248 S HA 0.007 4.478 4.470 0.002 0.000 0.225 248 S C 0.384 174.984 174.600 0.002 0.000 1.016 248 S CA 0.572 58.813 58.200 0.069 0.000 0.943 248 S CB 0.147 63.409 63.200 0.104 0.000 0.786 248 S HN 0.638 nan 8.310 nan 0.000 0.508 249 Q N -0.772 119.013 119.800 -0.025 0.000 2.484 249 Q HA 0.520 4.861 4.340 0.002 0.000 0.285 249 Q C 0.265 176.182 176.000 -0.139 0.000 1.097 249 Q CA -0.635 55.112 55.803 -0.093 0.000 0.802 249 Q CB 1.845 30.555 28.738 -0.046 0.000 1.444 249 Q HN 0.127 nan 8.270 nan 0.000 0.429 250 L N 0.050 121.162 121.223 -0.184 0.000 2.156 250 L HA 0.063 4.404 4.340 0.002 0.000 0.208 250 L C 0.287 177.007 176.870 -0.251 0.000 1.095 250 L CA 0.716 55.448 54.840 -0.180 0.000 0.770 250 L CB 0.273 42.225 42.059 -0.177 0.000 0.914 250 L HN 0.261 nan 8.230 nan 0.000 0.439 251 V N 0.683 120.348 119.914 -0.416 0.000 2.448 251 V HA 0.512 4.633 4.120 0.002 0.000 0.295 251 V C -0.281 175.258 176.094 -0.925 0.000 1.025 251 V CA -0.707 61.171 62.300 -0.704 0.000 0.859 251 V CB 1.764 32.999 31.823 -0.980 0.000 0.988 251 V HN 0.170 nan 8.190 nan 0.000 0.431 252 R N 2.675 122.767 120.500 -0.680 0.000 2.604 252 R HA 0.453 4.794 4.340 0.002 0.000 0.270 252 R C -1.927 174.159 176.300 -0.356 0.000 1.052 252 R CA -0.773 55.064 56.100 -0.438 0.000 0.902 252 R CB 2.402 32.596 30.300 -0.176 0.000 1.233 252 R HN 0.608 nan 8.270 nan 0.000 0.455 253 Y N 0.612 120.919 120.300 0.012 0.000 2.313 253 Y HA 0.393 4.944 4.550 0.002 0.000 0.332 253 Y C 1.040 176.915 175.900 -0.042 0.000 1.071 253 Y CA -0.600 57.518 58.100 0.029 0.000 1.169 253 Y CB 1.035 39.570 38.460 0.125 0.000 1.192 253 Y HN 0.685 nan 8.280 nan 0.000 0.487 254 A N 2.071 124.931 122.820 0.067 0.000 2.555 254 A HA 0.445 4.765 4.320 0.002 0.000 0.233 254 A C 0.742 178.124 177.584 -0.337 0.000 1.060 254 A CA 0.464 52.379 52.037 -0.202 0.000 0.759 254 A CB -0.318 18.467 19.000 -0.359 0.000 0.995 254 A HN 0.971 nan 8.150 nan 0.000 0.506 255 G N 0.882 109.466 108.800 -0.360 0.000 2.660 255 G HA2 0.540 4.501 3.960 0.002 0.000 0.305 255 G HA3 0.540 4.501 3.960 0.002 0.000 0.305 255 G C -1.092 173.649 174.900 -0.265 0.000 1.329 255 G CA -0.290 44.639 45.100 -0.285 0.000 1.000 255 G HN 0.522 nan 8.290 nan 0.000 0.514 256 Y N 1.523 121.835 120.300 0.021 0.000 2.353 256 Y HA 0.437 4.988 4.550 0.002 0.000 0.340 256 Y C 1.053 176.954 175.900 0.002 0.000 0.972 256 Y CA -1.033 57.080 58.100 0.023 0.000 1.157 256 Y CB 1.202 39.671 38.460 0.016 0.000 1.157 256 Y HN 0.444 nan 8.280 nan 0.000 0.495 257 R N 2.954 123.540 120.500 0.142 0.000 2.522 257 R HA 0.069 4.410 4.340 0.002 0.000 0.284 257 R C -0.121 176.226 176.300 0.077 0.000 1.032 257 R CA -0.047 56.103 56.100 0.082 0.000 1.049 257 R CB 0.412 30.747 30.300 0.058 0.000 0.956 257 R HN 0.627 nan 8.270 nan 0.000 0.422 258 Q N 1.976 121.806 119.800 0.050 0.000 2.180 258 Q HA 0.048 4.389 4.340 0.002 0.000 0.241 258 Q C 0.811 176.821 176.000 0.016 0.000 0.970 258 Q CA -0.386 55.435 55.803 0.029 0.000 0.919 258 Q CB 1.083 29.834 28.738 0.021 0.000 1.222 258 Q HN 0.654 nan 8.270 nan 0.000 0.482 259 Q N 0.490 120.292 119.800 0.005 0.000 2.152 259 Q HA -0.191 4.150 4.340 0.002 0.000 0.206 259 Q C 0.670 176.672 176.000 0.004 0.000 0.985 259 Q CA 1.694 57.498 55.803 0.001 0.000 0.863 259 Q CB 0.170 28.905 28.738 -0.006 0.000 0.904 259 Q HN 0.563 nan 8.270 nan 0.000 0.422 260 D N -1.284 119.118 120.400 0.004 0.000 2.392 260 D HA -0.037 4.604 4.640 0.002 0.000 0.228 260 D C 1.282 177.587 176.300 0.008 0.000 1.003 260 D CA 1.026 55.029 54.000 0.005 0.000 0.917 260 D CB -0.122 40.680 40.800 0.004 0.000 0.890 260 D HN 0.460 nan 8.370 nan 0.000 0.532 261 G N 0.833 109.640 108.800 0.012 0.000 2.212 261 G HA2 -0.341 3.620 3.960 0.002 0.000 0.266 261 G HA3 -0.341 3.620 3.960 0.002 0.000 0.266 261 G C 0.620 175.529 174.900 0.015 0.000 0.978 261 G CA 0.780 45.889 45.100 0.014 0.000 0.632 261 G HN 0.617 nan 8.290 nan 0.000 0.537 262 S N -1.080 114.628 115.700 0.013 0.000 2.592 262 S HA 0.478 4.949 4.470 0.002 0.000 0.256 262 S C 0.329 174.937 174.600 0.013 0.000 1.369 262 S CA 0.618 58.825 58.200 0.011 0.000 0.984 262 S CB 1.221 64.426 63.200 0.009 0.000 0.919 262 S HN 1.150 nan 8.310 nan 0.000 0.576 263 V N 2.798 122.713 119.914 0.001 0.000 2.525 263 V HA 0.467 4.588 4.120 0.002 0.000 0.299 263 V C -0.021 176.060 176.094 -0.021 0.000 1.034 263 V CA -0.777 61.520 62.300 -0.005 0.000 0.863 263 V CB 1.579 33.385 31.823 -0.029 0.000 0.999 263 V HN 0.920 nan 8.190 nan 0.000 0.423 264 R N 3.261 123.779 120.500 0.031 0.000 2.254 264 R HA 0.671 5.012 4.340 0.002 0.000 0.318 264 R C 0.609 176.898 176.300 -0.019 0.000 1.031 264 R CA 1.026 57.151 56.100 0.042 0.000 0.905 264 R CB 0.996 31.382 30.300 0.144 0.000 1.050 264 R HN 1.216 nan 8.270 nan 0.000 0.456 265 G N 2.913 111.612 108.800 -0.167 0.000 2.545 265 G HA2 -0.252 3.709 3.960 0.002 0.000 0.216 265 G HA3 -0.252 3.709 3.960 0.002 0.000 0.216 265 G C -1.253 173.297 174.900 -0.584 0.000 1.314 265 G CA -0.177 44.731 45.100 -0.319 0.000 0.906 265 G HN 0.666 nan 8.290 nan 0.000 0.563 266 D N 1.394 121.544 120.400 -0.417 0.000 2.336 266 D HA 0.491 5.132 4.640 0.002 0.000 0.249 266 D C -0.878 175.314 176.300 -0.181 0.000 1.213 266 D CA -1.824 51.962 54.000 -0.358 0.000 0.870 266 D CB 1.319 42.214 40.800 0.157 0.000 1.076 266 D HN 0.005 nan 8.370 nan 0.000 0.483 267 P HA -0.065 nan 4.420 nan 0.000 0.222 267 P C 0.784 178.092 177.300 0.014 0.000 1.147 267 P CA 0.752 63.813 63.100 -0.065 0.000 0.790 267 P CB 0.251 31.924 31.700 -0.045 0.000 0.780 268 A N -0.540 122.309 122.820 0.049 0.000 2.119 268 A HA -0.088 4.233 4.320 0.002 0.000 0.217 268 A C 1.531 179.171 177.584 0.094 0.000 1.153 268 A CA 1.237 53.335 52.037 0.102 0.000 0.692 268 A CB -0.710 18.378 19.000 0.146 0.000 0.799 268 A HN 0.142 nan 8.150 nan 0.000 0.458 269 N N -0.717 118.019 118.700 0.059 0.000 2.282 269 N HA 0.144 4.885 4.740 0.002 0.000 0.240 269 N C 1.005 176.518 175.510 0.005 0.000 1.182 269 N CA 0.060 53.136 53.050 0.043 0.000 0.874 269 N CB 0.713 39.220 38.487 0.032 0.000 1.126 269 N HN 0.135 nan 8.380 nan 0.000 0.516 270 V N 1.102 121.022 119.914 0.010 0.000 2.282 270 V HA -0.243 3.878 4.120 0.002 0.000 0.249 270 V C 2.385 178.491 176.094 0.019 0.000 1.057 270 V CA 1.856 64.160 62.300 0.007 0.000 1.032 270 V CB -0.124 31.712 31.823 0.022 0.000 0.645 270 V HN 0.385 nan 8.190 nan 0.000 0.447 271 E N -0.765 119.458 120.200 0.038 0.000 2.047 271 E HA -0.217 4.134 4.350 0.002 0.000 0.191 271 E C 2.157 178.725 176.600 -0.054 0.000 0.987 271 E CA 1.512 57.923 56.400 0.020 0.000 0.799 271 E CB -0.131 29.631 29.700 0.105 0.000 0.752 271 E HN 0.510 nan 8.360 nan 0.000 0.449 272 I N 0.947 121.504 120.570 -0.021 0.000 2.361 272 I HA -0.225 3.946 4.170 0.002 0.000 0.251 272 I C 2.048 178.135 176.117 -0.050 0.000 1.133 272 I CA 1.485 62.753 61.300 -0.053 0.000 1.413 272 I CB -0.283 37.731 38.000 0.023 0.000 1.073 272 I HN 0.045 nan 8.210 nan 0.000 0.424 273 T N -0.013 114.527 114.554 -0.024 0.000 2.746 273 T HA -0.187 4.164 4.350 0.002 0.000 0.267 273 T C 1.771 176.535 174.700 0.106 0.000 1.039 273 T CA 1.771 63.889 62.100 0.031 0.000 1.142 273 T CB -0.303 68.565 68.868 0.001 0.000 0.866 273 T HN 0.434 nan 8.240 nan 0.000 0.444 274 E N 0.649 120.882 120.200 0.055 0.000 2.077 274 E HA -0.054 4.297 4.350 0.002 0.000 0.193 274 E C 2.168 178.782 176.600 0.023 0.000 0.989 274 E CA 0.804 57.234 56.400 0.050 0.000 0.800 274 E CB -0.296 29.412 29.700 0.014 0.000 0.746 274 E HN 0.399 nan 8.360 nan 0.000 0.452 275 L N 0.080 121.284 121.223 -0.031 0.000 2.017 275 L HA -0.242 4.099 4.340 0.002 0.000 0.208 275 L C 2.578 179.510 176.870 0.104 0.000 1.073 275 L CA 0.845 55.684 54.840 -0.003 0.000 0.745 275 L CB -0.434 41.567 42.059 -0.097 0.000 0.894 275 L HN 0.330 nan 8.230 nan 0.000 0.432 276 C N 0.048 119.381 119.300 0.056 0.000 2.401 276 C HA -0.207 4.254 4.460 0.002 0.000 0.276 276 C C 2.731 177.852 174.990 0.218 0.000 1.233 276 C CA 0.794 59.851 59.018 0.065 0.000 1.753 276 C CB -0.773 26.911 27.740 -0.093 0.000 2.029 276 C HN 0.431 nan 8.230 nan 0.000 0.478 277 I N -0.030 120.690 120.570 0.250 0.000 2.353 277 I HA -0.221 3.950 4.170 0.002 0.000 0.248 277 I C 2.797 178.956 176.117 0.070 0.000 1.119 277 I CA 1.338 62.763 61.300 0.209 0.000 1.417 277 I CB -0.674 37.434 38.000 0.180 0.000 1.078 277 I HN 0.454 nan 8.210 nan 0.000 0.421 278 Q N 0.680 120.483 119.800 0.004 0.000 2.170 278 Q HA -0.235 4.106 4.340 0.002 0.000 0.203 278 Q C 1.204 177.050 176.000 -0.257 0.000 0.976 278 Q CA 1.676 57.397 55.803 -0.136 0.000 0.858 278 Q CB -0.015 28.609 28.738 -0.189 0.000 0.907 278 Q HN 0.613 nan 8.270 nan 0.000 0.433 279 H N -1.789 117.259 119.070 -0.037 0.000 2.538 279 H HA 0.248 4.805 4.556 0.002 0.000 0.286 279 H C 0.649 175.948 175.328 -0.048 0.000 1.035 279 H CA 0.586 56.589 56.048 -0.076 0.000 1.169 279 H CB 0.695 30.363 29.762 -0.157 0.000 1.417 279 H HN 0.487 nan 8.280 nan 0.000 0.567 280 G N -0.219 108.620 108.800 0.064 0.000 2.144 280 G HA2 -0.257 3.704 3.960 0.002 0.000 0.218 280 G HA3 -0.257 3.704 3.960 0.002 0.000 0.218 280 G C -0.142 174.825 174.900 0.112 0.000 0.988 280 G CA -0.240 44.889 45.100 0.048 0.000 0.659 280 G HN 0.386 nan 8.290 nan 0.000 0.522 281 W N 2.705 123.979 121.300 -0.043 0.000 2.253 281 W HA 0.604 5.265 4.660 0.001 0.000 0.322 281 W C 0.518 177.028 176.519 -0.015 0.000 1.342 281 W CA 0.361 57.686 57.345 -0.033 0.000 1.218 281 W CB 0.557 30.006 29.460 -0.020 0.000 1.205 281 W HN 0.088 nan 8.180 nan 0.000 0.551 282 T N 9.581 123.895 114.554 -0.399 0.000 2.814 282 T HA 0.224 4.574 4.350 0.002 0.000 0.297 282 T C -2.258 171.663 174.700 -1.298 0.000 0.956 282 T CA -0.699 61.059 62.100 -0.571 0.000 1.123 282 T CB 0.604 69.275 68.868 -0.327 0.000 0.902 282 T HN 0.205 nan 8.240 nan 0.000 0.528 283 P HA 0.431 nan 4.420 nan 0.000 0.296 283 P C 0.374 177.286 177.300 -0.647 0.000 1.301 283 P CA -0.524 61.825 63.100 -1.251 0.000 0.862 283 P CB 1.264 32.618 31.700 -0.576 0.000 1.046 284 G N 1.752 110.331 108.800 -0.369 0.000 2.514 284 G HA2 0.241 4.202 3.960 0.002 0.000 0.245 284 G HA3 0.241 4.202 3.960 0.002 0.000 0.245 284 G C -0.033 174.655 174.900 -0.354 0.000 1.488 284 G CA -0.449 44.557 45.100 -0.157 0.000 1.063 284 G HN 0.725 nan 8.290 nan 0.000 0.557 285 N N -0.768 117.819 118.700 -0.188 0.000 2.570 285 N HA 0.190 4.931 4.740 0.002 0.000 0.261 285 N C -0.070 175.446 175.510 0.011 0.000 1.540 285 N CA -0.052 52.826 53.050 -0.286 0.000 0.959 285 N CB 0.297 38.612 38.487 -0.288 0.000 1.449 285 N HN 0.740 nan 8.380 nan 0.000 0.519 286 G N -0.124 108.796 108.800 0.200 0.000 2.644 286 G HA2 0.383 4.344 3.960 0.002 0.000 0.307 286 G HA3 0.383 4.344 3.960 0.002 0.000 0.307 286 G C 0.415 175.425 174.900 0.183 0.000 1.250 286 G CA -0.644 44.566 45.100 0.183 0.000 0.996 286 G HN 0.069 nan 8.290 nan 0.000 0.489 287 R N -0.913 119.626 120.500 0.066 0.000 2.299 287 R HA 0.098 4.439 4.340 0.002 0.000 0.197 287 R C -0.254 175.645 176.300 -0.669 0.000 0.971 287 R CA 0.568 56.537 56.100 -0.218 0.000 1.030 287 R CB -0.074 30.105 30.300 -0.202 0.000 0.932 287 R HN 0.418 nan 8.270 nan 0.000 0.477 288 F N 0.357 120.291 119.950 -0.027 0.000 2.576 288 F HA 0.230 4.758 4.527 0.002 0.000 0.365 288 F C -0.685 175.124 175.800 0.015 0.000 1.506 288 F CA -1.099 56.676 58.000 -0.375 0.000 1.113 288 F CB 0.700 39.309 39.000 -0.651 0.000 1.293 288 F HN -0.323 nan 8.300 nan 0.000 0.540 289 D N 1.812 122.409 120.400 0.328 0.000 2.316 289 D HA 0.189 4.830 4.640 0.002 0.000 0.245 289 D C 0.256 176.817 176.300 0.436 0.000 1.171 289 D CA 0.156 54.403 54.000 0.411 0.000 0.856 289 D CB 2.157 43.251 40.800 0.490 0.000 1.090 289 D HN -0.059 nan 8.370 nan 0.000 0.476 290 V N 3.830 123.967 119.914 0.371 0.000 2.540 290 V HA -0.024 4.097 4.120 0.002 0.000 0.297 290 V C 1.008 177.118 176.094 0.027 0.000 1.024 290 V CA -0.133 62.264 62.300 0.162 0.000 1.105 290 V CB 0.263 32.138 31.823 0.086 0.000 0.938 290 V HN 0.346 nan 8.190 nan 0.000 0.482 291 L N 8.210 129.343 121.223 -0.151 0.000 2.418 291 L HA 0.380 4.721 4.340 0.002 0.000 0.265 291 L C -1.682 174.936 176.870 -0.419 0.000 1.143 291 L CA -1.528 53.068 54.840 -0.407 0.000 0.809 291 L CB 1.261 43.110 42.059 -0.349 0.000 1.124 291 L HN 0.482 nan 8.230 nan 0.000 0.456 292 P HA 0.168 nan 4.420 nan 0.000 0.274 292 P C -1.056 176.063 177.300 -0.301 0.000 1.256 292 P CA -0.351 62.479 63.100 -0.450 0.000 0.795 292 P CB 0.716 32.029 31.700 -0.645 0.000 1.038 293 L N 0.614 121.739 121.223 -0.164 0.000 2.343 293 L HA 0.440 4.781 4.340 0.002 0.000 0.275 293 L C 0.402 177.207 176.870 -0.109 0.000 1.056 293 L CA -0.839 53.949 54.840 -0.086 0.000 0.804 293 L CB 0.587 42.659 42.059 0.022 0.000 1.203 293 L HN 0.204 nan 8.230 nan 0.000 0.440 294 L N 4.336 125.481 121.223 -0.128 0.000 2.294 294 L HA 0.493 4.834 4.340 0.002 0.000 0.283 294 L C -0.704 176.032 176.870 -0.224 0.000 1.015 294 L CA -0.235 54.438 54.840 -0.280 0.000 0.831 294 L CB 1.345 43.126 42.059 -0.462 0.000 1.217 294 L HN 0.432 nan 8.230 nan 0.000 0.420 295 L N 4.209 125.345 121.223 -0.145 0.000 2.322 295 L HA 0.510 4.851 4.340 0.002 0.000 0.281 295 L C -0.338 176.442 176.870 -0.150 0.000 1.014 295 L CA -0.402 54.390 54.840 -0.081 0.000 0.815 295 L CB 1.874 43.931 42.059 -0.004 0.000 1.247 295 L HN 0.564 nan 8.230 nan 0.000 0.421 296 Q N 2.760 122.497 119.800 -0.105 0.000 2.339 296 Q HA 0.629 4.970 4.340 0.002 0.000 0.268 296 Q C -0.920 175.027 176.000 -0.088 0.000 1.027 296 Q CA -0.559 55.189 55.803 -0.091 0.000 0.759 296 Q CB 2.046 30.825 28.738 0.068 0.000 1.244 296 Q HN 0.796 nan 8.270 nan 0.000 0.464 297 A N 5.049 127.770 122.820 -0.165 0.000 2.304 297 A HA 0.584 4.905 4.320 0.002 0.000 0.271 297 A C -2.359 174.965 177.584 -0.433 0.000 1.091 297 A CA -1.418 50.367 52.037 -0.420 0.000 0.812 297 A CB 0.004 18.860 19.000 -0.239 0.000 1.056 297 A HN 0.602 nan 8.150 nan 0.000 0.489 298 P HA 0.035 nan 4.420 nan 0.000 0.260 298 P C -0.558 176.637 177.300 -0.176 0.000 1.172 298 P CA 0.926 63.807 63.100 -0.365 0.000 0.760 298 P CB 0.145 31.622 31.700 -0.373 0.000 0.773 299 D N 0.119 120.465 120.400 -0.090 0.000 2.983 299 D HA -0.172 4.469 4.640 0.002 0.000 0.225 299 D C -0.026 176.256 176.300 -0.030 0.000 1.174 299 D CA 1.354 55.332 54.000 -0.037 0.000 0.831 299 D CB -0.611 40.169 40.800 -0.034 0.000 1.104 299 D HN 0.470 nan 8.370 nan 0.000 0.421 300 E N -0.688 119.485 120.200 -0.045 0.000 2.277 300 E HA 0.657 5.008 4.350 0.002 0.000 0.266 300 E C 0.177 176.754 176.600 -0.039 0.000 0.901 300 E CA -0.698 55.676 56.400 -0.043 0.000 0.782 300 E CB 1.719 31.380 29.700 -0.065 0.000 1.228 300 E HN 0.139 nan 8.360 nan 0.000 0.424 301 A N 3.502 126.298 122.820 -0.039 0.000 2.583 301 A HA 0.142 4.463 4.320 0.002 0.000 0.231 301 A C -1.927 175.522 177.584 -0.224 0.000 1.065 301 A CA -0.462 51.527 52.037 -0.080 0.000 0.760 301 A CB -0.725 18.245 19.000 -0.050 0.000 1.001 301 A HN 0.283 nan 8.150 nan 0.000 0.509 302 P HA 0.218 nan 4.420 nan 0.000 0.272 302 P C -0.527 176.437 177.300 -0.561 0.000 1.223 302 P CA 0.046 62.724 63.100 -0.703 0.000 0.784 302 P CB 0.746 31.547 31.700 -1.498 0.000 0.923 303 E N 0.496 120.455 120.200 -0.401 0.000 2.221 303 E HA 0.440 4.791 4.350 0.002 0.000 0.268 303 E C -0.868 175.411 176.600 -0.535 0.000 0.933 303 E CA -1.069 55.087 56.400 -0.407 0.000 0.809 303 E CB 1.559 31.110 29.700 -0.250 0.000 1.190 303 E HN 0.251 nan 8.360 nan 0.000 0.406 304 L N 2.711 123.498 121.223 -0.727 0.000 2.289 304 L HA 0.454 4.795 4.340 0.002 0.000 0.285 304 L C -1.569 174.661 176.870 -1.066 0.000 1.049 304 L CA 0.006 54.460 54.840 -0.644 0.000 0.804 304 L CB 0.290 42.114 42.059 -0.393 0.000 1.195 304 L HN 0.397 nan 8.230 nan 0.000 0.428 305 F N 4.238 123.944 119.950 -0.408 0.000 2.617 305 F HA 0.416 4.944 4.527 0.002 0.000 0.325 305 F C -0.283 175.235 175.800 -0.470 0.000 1.179 305 F CA -0.871 56.742 58.000 -0.646 0.000 0.965 305 F CB 1.676 39.970 39.000 -1.178 0.000 1.232 305 F HN 0.027 nan 8.300 nan 0.000 0.461 306 V N 4.698 124.503 119.914 -0.182 0.000 2.530 306 V HA 0.232 4.353 4.120 0.002 0.000 0.282 306 V C 0.321 176.492 176.094 0.129 0.000 1.048 306 V CA -0.609 61.673 62.300 -0.030 0.000 0.997 306 V CB 1.190 33.042 31.823 0.049 0.000 0.987 306 V HN 0.530 nan 8.190 nan 0.000 0.477 307 L N 7.201 128.518 121.223 0.157 0.000 2.380 307 L HA 0.316 4.657 4.340 0.002 0.000 0.273 307 L C -2.156 174.815 176.870 0.169 0.000 1.138 307 L CA -1.498 53.480 54.840 0.230 0.000 0.832 307 L CB 0.613 42.746 42.059 0.124 0.000 1.124 307 L HN 0.460 nan 8.230 nan 0.000 0.454 308 P HA 0.145 nan 4.420 nan 0.000 0.276 308 P C -2.072 175.278 177.300 0.084 0.000 1.253 308 P CA -1.299 61.872 63.100 0.118 0.000 0.766 308 P CB 0.549 32.309 31.700 0.101 0.000 0.845 309 P HA -0.282 nan 4.420 nan 0.000 0.218 309 P C 1.508 178.841 177.300 0.055 0.000 1.154 309 P CA 1.611 64.755 63.100 0.073 0.000 0.872 309 P CB -0.180 31.566 31.700 0.076 0.000 0.790 310 E N -0.008 120.220 120.200 0.047 0.000 2.147 310 E HA -0.200 4.151 4.350 0.002 0.000 0.199 310 E C 1.898 178.514 176.600 0.027 0.000 1.005 310 E CA 1.311 57.731 56.400 0.033 0.000 0.810 310 E CB -1.440 28.276 29.700 0.028 0.000 0.736 310 E HN 0.335 nan 8.360 nan 0.000 0.460 311 L N 0.959 122.199 121.223 0.027 0.000 2.418 311 L HA 0.052 4.393 4.340 0.002 0.000 0.218 311 L C 0.819 177.705 176.870 0.025 0.000 1.125 311 L CA 0.203 55.054 54.840 0.018 0.000 0.835 311 L CB 0.203 42.264 42.059 0.004 0.000 0.953 311 L HN -0.096 nan 8.230 nan 0.000 0.454 312 V N 2.158 122.091 119.914 0.031 0.000 2.247 312 V HA 0.138 4.259 4.120 0.002 0.000 0.262 312 V C 0.135 176.260 176.094 0.052 0.000 1.096 312 V CA -0.555 61.764 62.300 0.032 0.000 0.895 312 V CB 1.033 32.865 31.823 0.015 0.000 1.141 312 V HN 0.067 nan 8.190 nan 0.000 0.478 313 L N 4.968 126.225 121.223 0.058 0.000 2.462 313 L HA 0.312 4.653 4.340 0.002 0.000 0.272 313 L C 0.301 177.214 176.870 0.072 0.000 1.166 313 L CA 1.041 55.911 54.840 0.049 0.000 0.880 313 L CB 0.144 42.226 42.059 0.040 0.000 1.142 313 L HN 0.614 nan 8.230 nan 0.000 0.473 314 E N 3.294 123.516 120.200 0.036 0.000 2.277 314 E HA 0.547 4.898 4.350 0.002 0.000 0.266 314 E C -1.457 175.104 176.600 -0.065 0.000 0.901 314 E CA -0.962 55.463 56.400 0.042 0.000 0.782 314 E CB 2.506 32.252 29.700 0.077 0.000 1.228 314 E HN 0.345 nan 8.360 nan 0.000 0.424 315 V N 3.749 123.597 119.914 -0.110 0.000 2.376 315 V HA 0.275 4.396 4.120 0.002 0.000 0.287 315 V C -2.319 173.717 176.094 -0.095 0.000 1.015 315 V CA -1.900 60.266 62.300 -0.222 0.000 0.834 315 V CB 1.368 32.795 31.823 -0.661 0.000 1.001 315 V HN 0.519 nan 8.190 nan 0.000 0.428 316 P HA 0.201 nan 4.420 nan 0.000 0.271 316 P C -0.651 176.664 177.300 0.025 0.000 1.220 316 P CA 0.029 63.104 63.100 -0.041 0.000 0.768 316 P CB 0.791 32.471 31.700 -0.032 0.000 0.848 317 L N 3.860 125.135 121.223 0.087 0.000 2.290 317 L HA 0.365 4.706 4.340 0.002 0.000 0.284 317 L C 1.261 178.292 176.870 0.268 0.000 1.078 317 L CA -0.187 54.772 54.840 0.198 0.000 0.815 317 L CB 0.296 42.536 42.059 0.303 0.000 1.162 317 L HN 0.479 nan 8.230 nan 0.000 0.435 318 E N 1.988 122.314 120.200 0.211 0.000 2.423 318 E HA 0.475 4.826 4.350 0.002 0.000 0.269 318 E C -1.222 175.359 176.600 -0.031 0.000 0.948 318 E CA -0.965 55.549 56.400 0.191 0.000 0.802 318 E CB 2.270 32.061 29.700 0.151 0.000 1.339 318 E HN 0.474 nan 8.360 nan 0.000 0.445 319 H N 0.533 119.414 119.070 -0.316 0.000 2.572 319 H HA 0.227 4.784 4.556 0.002 0.000 0.359 319 H C -1.911 173.033 175.328 -0.639 0.000 1.134 319 H CA -2.348 53.348 56.048 -0.587 0.000 1.187 319 H CB 2.160 31.473 29.762 -0.749 0.000 1.597 319 H HN 0.373 nan 8.280 nan 0.000 0.524 320 P HA -0.127 nan 4.420 nan 0.000 0.219 320 P C 0.930 178.010 177.300 -0.367 0.000 1.146 320 P CA 1.727 64.276 63.100 -0.918 0.000 0.808 320 P CB 0.403 31.634 31.700 -0.782 0.000 0.779 321 T N -4.290 110.186 114.554 -0.131 0.000 3.028 321 T HA 0.195 4.546 4.350 0.002 0.000 0.250 321 T C 0.871 175.545 174.700 -0.042 0.000 0.979 321 T CA -0.241 61.846 62.100 -0.022 0.000 1.004 321 T CB -0.590 68.287 68.868 0.014 0.000 1.120 321 T HN -0.065 nan 8.240 nan 0.000 0.482 322 L N 3.098 124.277 121.223 -0.073 0.000 2.363 322 L HA 0.372 4.713 4.340 0.002 0.000 0.286 322 L C 1.756 178.300 176.870 -0.543 0.000 1.106 322 L CA -0.247 54.270 54.840 -0.538 0.000 0.859 322 L CB 0.696 42.067 42.059 -1.147 0.000 1.223 322 L HN 0.279 nan 8.230 nan 0.000 0.446 323 E N 4.888 124.898 120.200 -0.317 0.000 2.110 323 E HA -0.187 4.164 4.350 0.002 0.000 0.193 323 E C 1.650 178.201 176.600 -0.081 0.000 0.988 323 E CA 1.619 57.941 56.400 -0.130 0.000 0.804 323 E CB 0.082 29.780 29.700 -0.002 0.000 0.745 323 E HN 0.834 nan 8.360 nan 0.000 0.458 324 W N -0.429 120.922 121.300 0.085 0.000 2.465 324 W HA -0.140 4.521 4.660 0.002 0.000 0.268 324 W C 1.594 178.168 176.519 0.092 0.000 1.242 324 W CA -0.170 57.215 57.345 0.067 0.000 1.248 324 W CB -1.161 28.320 29.460 0.033 0.000 1.118 324 W HN -0.017 nan 8.180 nan 0.000 0.587 325 F N 2.956 122.712 119.950 -0.323 0.000 2.126 325 F HA -0.144 4.384 4.527 0.001 0.000 0.299 325 F C 2.705 178.534 175.800 0.048 0.000 1.096 325 F CA 2.942 60.853 58.000 -0.148 0.000 1.255 325 F CB -0.605 38.152 39.000 -0.405 0.000 0.997 325 F HN -0.078 nan 8.300 nan 0.000 0.479 326 A N 0.010 122.962 122.820 0.221 0.000 1.972 326 A HA -0.085 4.236 4.320 0.002 0.000 0.219 326 A C 2.339 179.978 177.584 0.092 0.000 1.169 326 A CA 1.521 53.656 52.037 0.162 0.000 0.635 326 A CB -1.430 17.643 19.000 0.121 0.000 0.810 326 A HN 0.447 nan 8.150 nan 0.000 0.446 327 A N -0.214 122.670 122.820 0.105 0.000 2.019 327 A HA -0.001 4.320 4.320 0.002 0.000 0.219 327 A C 1.962 179.576 177.584 0.051 0.000 1.164 327 A CA 1.285 53.374 52.037 0.087 0.000 0.644 327 A CB -0.600 18.474 19.000 0.123 0.000 0.805 327 A HN 0.494 nan 8.150 nan 0.000 0.449 328 L N -0.950 120.275 121.223 0.003 0.000 2.349 328 L HA -0.040 4.301 4.340 0.002 0.000 0.220 328 L C 1.853 178.726 176.870 0.006 0.000 1.130 328 L CA 0.721 55.535 54.840 -0.044 0.000 0.791 328 L CB -0.640 41.287 42.059 -0.221 0.000 0.918 328 L HN 0.582 nan 8.230 nan 0.000 0.444 329 G N -0.204 108.601 108.800 0.009 0.000 2.179 329 G HA2 -0.268 3.693 3.960 0.002 0.000 0.257 329 G HA3 -0.268 3.693 3.960 0.002 0.000 0.257 329 G C 0.069 174.942 174.900 -0.045 0.000 1.010 329 G CA -0.208 44.900 45.100 0.014 0.000 0.736 329 G HN 0.089 nan 8.290 nan 0.000 0.513 330 L N 0.290 121.481 121.223 -0.052 0.000 2.452 330 L HA 0.734 5.075 4.340 0.002 0.000 0.267 330 L C 1.074 177.779 176.870 -0.275 0.000 1.188 330 L CA 0.041 54.804 54.840 -0.128 0.000 0.821 330 L CB 0.808 42.885 42.059 0.029 0.000 1.102 330 L HN 0.691 nan 8.230 nan 0.000 0.470 331 R N 1.848 122.018 120.500 -0.551 0.000 2.712 331 R HA 0.469 4.810 4.340 0.002 0.000 0.272 331 R C -2.001 174.274 176.300 -0.042 0.000 1.032 331 R CA -0.921 54.975 56.100 -0.339 0.000 0.874 331 R CB 1.334 31.350 30.300 -0.474 0.000 1.256 331 R HN 0.601 nan 8.270 nan 0.000 0.468 332 W N 2.400 123.676 121.300 -0.040 0.000 3.167 332 W HA 0.353 5.014 4.660 0.002 0.000 0.324 332 W C -1.170 175.467 176.519 0.196 0.000 1.230 332 W CA -1.011 56.411 57.345 0.129 0.000 1.184 332 W CB 2.008 31.470 29.460 0.004 0.000 1.414 332 W HN 0.697 nan 8.180 nan 0.000 0.551 333 Y N 1.302 121.522 120.300 -0.134 0.000 2.326 333 Y HA 0.518 5.069 4.550 0.002 0.000 0.333 333 Y C 0.819 176.965 175.900 0.411 0.000 1.240 333 Y CA 0.150 58.269 58.100 0.032 0.000 1.365 333 Y CB 0.294 38.643 38.460 -0.185 0.000 1.289 333 Y HN 0.367 nan 8.280 nan 0.000 0.548 334 A N 2.634 125.747 122.820 0.489 0.000 1.968 334 A HA 0.026 4.347 4.320 0.002 0.000 0.217 334 A C 0.555 178.500 177.584 0.602 0.000 1.169 334 A CA 0.598 52.956 52.037 0.536 0.000 0.638 334 A CB -0.327 18.833 19.000 0.266 0.000 0.812 334 A HN 0.688 nan 8.150 nan 0.000 0.446 335 L N 1.715 123.256 121.223 0.530 0.000 2.277 335 L HA 0.427 4.768 4.340 0.002 0.000 0.284 335 L C -2.635 174.379 176.870 0.241 0.000 1.028 335 L CA -2.308 52.716 54.840 0.308 0.000 0.835 335 L CB 1.677 43.851 42.059 0.193 0.000 1.215 335 L HN -0.056 nan 8.230 nan 0.000 0.425 336 P HA 0.323 nan 4.420 nan 0.000 0.288 336 P C -1.313 175.905 177.300 -0.137 0.000 1.363 336 P CA -0.237 62.732 63.100 -0.218 0.000 0.837 336 P CB 1.201 32.430 31.700 -0.785 0.000 0.981 337 A N 4.540 127.287 122.820 -0.122 0.000 2.409 337 A HA 0.448 4.769 4.320 0.002 0.000 0.300 337 A C -0.200 177.177 177.584 -0.345 0.000 1.273 337 A CA -0.668 51.232 52.037 -0.227 0.000 0.774 337 A CB 0.792 19.682 19.000 -0.183 0.000 1.144 337 A HN 0.291 nan 8.150 nan 0.000 0.472 338 V N 2.651 122.191 119.914 -0.623 0.000 2.614 338 V HA 0.337 4.458 4.120 0.002 0.000 0.291 338 V C 1.174 176.884 176.094 -0.641 0.000 1.049 338 V CA 1.075 62.971 62.300 -0.673 0.000 1.038 338 V CB 1.308 32.541 31.823 -0.984 0.000 0.980 338 V HN 1.138 nan 8.190 nan 0.000 0.481 339 S N 1.071 116.590 115.700 -0.301 0.000 2.817 339 S HA 0.047 4.518 4.470 0.002 0.000 0.262 339 S C 0.719 175.313 174.600 -0.010 0.000 1.051 339 S CA 0.071 58.185 58.200 -0.144 0.000 1.185 339 S CB -0.396 62.748 63.200 -0.092 0.000 1.152 339 S HN 0.905 nan 8.310 nan 0.000 0.653 340 N N 0.540 119.240 118.700 0.000 0.000 2.214 340 N HA 0.315 5.056 4.740 0.002 0.000 0.214 340 N C 0.059 175.630 175.510 0.102 0.000 1.132 340 N CA -0.488 52.603 53.050 0.069 0.000 0.856 340 N CB 0.176 38.707 38.487 0.075 0.000 1.020 340 N HN 0.263 nan 8.380 nan 0.000 0.509 341 M N 1.550 121.220 119.600 0.118 0.000 2.478 341 M HA 0.344 4.825 4.480 0.002 0.000 0.327 341 M C -0.677 175.771 176.300 0.245 0.000 1.187 341 M CA -0.876 54.535 55.300 0.184 0.000 1.022 341 M CB 2.701 35.435 32.600 0.224 0.000 1.629 341 M HN 0.144 nan 8.290 nan 0.000 0.461 342 L N 3.406 124.754 121.223 0.209 0.000 2.307 342 L HA 0.581 4.922 4.340 0.002 0.000 0.282 342 L C -1.404 175.587 176.870 0.201 0.000 1.051 342 L CA -0.901 54.053 54.840 0.191 0.000 0.804 342 L CB 1.211 43.335 42.059 0.109 0.000 1.197 342 L HN 0.655 nan 8.230 nan 0.000 0.431 343 L N 4.949 126.288 121.223 0.192 0.000 2.280 343 L HA 0.459 4.800 4.340 0.002 0.000 0.287 343 L C -0.530 176.367 176.870 0.044 0.000 1.023 343 L CA 0.121 54.964 54.840 0.004 0.000 0.819 343 L CB 1.261 43.289 42.059 -0.053 0.000 1.212 343 L HN 0.655 nan 8.230 nan 0.000 0.420 344 E N 6.457 126.599 120.200 -0.097 0.000 2.134 344 E HA 0.381 4.732 4.350 0.002 0.000 0.278 344 E C -1.493 175.029 176.600 -0.131 0.000 0.959 344 E CA -0.407 55.954 56.400 -0.066 0.000 0.783 344 E CB 1.015 30.669 29.700 -0.077 0.000 1.095 344 E HN 0.754 nan 8.360 nan 0.000 0.399 345 I N 2.565 123.073 120.570 -0.104 0.000 2.447 345 I HA 0.264 4.435 4.170 0.002 0.000 0.287 345 I C 0.822 176.711 176.117 -0.381 0.000 1.023 345 I CA -0.751 60.345 61.300 -0.339 0.000 1.083 345 I CB 1.995 39.739 38.000 -0.427 0.000 1.245 345 I HN 0.776 nan 8.210 nan 0.000 0.434 346 G N 4.306 112.872 108.800 -0.391 0.000 2.390 346 G HA2 -0.122 3.839 3.960 0.002 0.000 0.299 346 G HA3 -0.122 3.839 3.960 0.002 0.000 0.299 346 G C 1.040 175.997 174.900 0.096 0.000 1.002 346 G CA 0.843 45.926 45.100 -0.028 0.000 0.979 346 G HN 1.561 nan 8.290 nan 0.000 0.513 347 G N -2.094 106.714 108.800 0.014 0.000 2.179 347 G HA2 -0.257 3.704 3.960 0.002 0.000 0.260 347 G HA3 -0.257 3.704 3.960 0.002 0.000 0.260 347 G C 0.480 175.345 174.900 -0.060 0.000 0.977 347 G CA 0.602 45.713 45.100 0.018 0.000 0.641 347 G HN 1.293 nan 8.290 nan 0.000 0.533 348 L N 0.569 121.706 121.223 -0.142 0.000 2.334 348 L HA 0.610 4.951 4.340 0.002 0.000 0.277 348 L C 0.322 176.980 176.870 -0.352 0.000 1.075 348 L CA -0.584 54.056 54.840 -0.334 0.000 0.804 348 L CB 1.250 43.012 42.059 -0.495 0.000 1.174 348 L HN 0.172 nan 8.230 nan 0.000 0.438 349 E N 2.429 122.336 120.200 -0.489 0.000 2.187 349 E HA 0.421 4.772 4.350 0.002 0.000 0.268 349 E C -1.551 174.730 176.600 -0.531 0.000 0.896 349 E CA -0.459 55.744 56.400 -0.329 0.000 0.766 349 E CB 1.927 31.527 29.700 -0.167 0.000 1.142 349 E HN 0.258 nan 8.360 nan 0.000 0.408 350 F N 1.680 121.609 119.950 -0.035 0.000 2.366 350 F HA 0.118 4.645 4.527 0.002 0.000 0.366 350 F C 1.312 177.155 175.800 0.071 0.000 1.096 350 F CA -0.551 57.455 58.000 0.010 0.000 1.060 350 F CB 1.422 40.411 39.000 -0.019 0.000 1.282 350 F HN 0.428 nan 8.300 nan 0.000 0.450 351 S N 1.248 117.065 115.700 0.195 0.000 2.522 351 S HA 0.283 4.754 4.470 0.002 0.000 0.227 351 S C 0.774 175.511 174.600 0.228 0.000 0.986 351 S CA 0.311 58.618 58.200 0.179 0.000 0.929 351 S CB 0.107 63.391 63.200 0.139 0.000 0.769 351 S HN 0.516 nan 8.310 nan 0.000 0.529 352 A N 0.614 123.613 122.820 0.299 0.000 2.545 352 A HA 0.821 5.142 4.320 0.002 0.000 0.300 352 A C -0.180 177.654 177.584 0.416 0.000 1.252 352 A CA -0.190 52.052 52.037 0.342 0.000 0.753 352 A CB 0.770 19.968 19.000 0.331 0.000 1.144 352 A HN 0.882 nan 8.150 nan 0.000 0.457 353 A N 3.942 126.957 122.820 0.324 0.000 3.422 353 A HA 0.643 4.964 4.320 0.002 0.000 0.271 353 A C -3.031 174.716 177.584 0.271 0.000 1.104 353 A CA -0.967 51.225 52.037 0.259 0.000 0.899 353 A CB 0.385 19.541 19.000 0.260 0.000 1.309 353 A HN 0.484 nan 8.150 nan 0.000 0.580 354 P HA 0.469 nan 4.420 nan 0.000 0.268 354 P C -0.785 176.544 177.300 0.050 0.000 1.205 354 P CA 0.358 63.428 63.100 -0.052 0.000 0.771 354 P CB 0.330 31.948 31.700 -0.136 0.000 0.858 355 F N -0.722 119.186 119.950 -0.070 0.000 2.601 355 F HA 0.744 5.272 4.527 0.001 0.000 0.309 355 F C -0.631 175.106 175.800 -0.104 0.000 1.089 355 F CA -1.092 56.875 58.000 -0.055 0.000 0.940 355 F CB 1.507 40.367 39.000 -0.233 0.000 1.273 355 F HN 0.387 nan 8.300 nan 0.000 0.450 356 S N 0.504 116.304 115.700 0.167 0.000 2.627 356 S HA 0.998 5.469 4.470 0.002 0.000 0.283 356 S C -0.632 173.938 174.600 -0.050 0.000 1.127 356 S CA -0.226 58.001 58.200 0.046 0.000 0.863 356 S CB 1.647 64.944 63.200 0.162 0.000 1.121 356 S HN 1.464 nan 8.310 nan 0.000 0.479 357 G N -0.347 108.387 108.800 -0.109 0.000 3.433 357 G HA2 0.668 4.629 3.960 0.002 0.000 0.173 357 G HA3 0.668 4.629 3.960 0.002 0.000 0.173 357 G C -1.653 173.290 174.900 0.072 0.000 1.196 357 G CA -0.284 44.714 45.100 -0.171 0.000 1.062 357 G HN 1.086 nan 8.290 nan 0.000 0.699 358 W N -1.122 120.197 121.300 0.033 0.000 2.962 358 W HA 0.832 5.493 4.660 0.001 0.000 0.341 358 W C -1.550 174.990 176.519 0.036 0.000 1.155 358 W CA -2.142 55.237 57.345 0.056 0.000 1.165 358 W CB 0.477 30.010 29.460 0.121 0.000 1.435 358 W HN 0.390 nan 8.180 nan 0.000 0.546 359 Y N 2.534 123.037 120.300 0.340 0.000 2.397 359 Y HA 0.239 4.789 4.550 0.002 0.000 0.335 359 Y C 0.867 176.857 175.900 0.151 0.000 1.213 359 Y CA -0.521 57.669 58.100 0.149 0.000 1.391 359 Y CB 1.014 39.482 38.460 0.013 0.000 1.293 359 Y HN 0.417 nan 8.280 nan 0.000 0.557 360 M N 2.126 121.894 119.600 0.280 0.000 2.209 360 M HA 0.171 4.652 4.480 0.002 0.000 0.355 360 M C 1.051 177.357 176.300 0.010 0.000 1.171 360 M CA -0.273 55.114 55.300 0.145 0.000 1.069 360 M CB 1.091 33.755 32.600 0.108 0.000 1.622 360 M HN 0.862 nan 8.290 nan 0.000 0.459 361 S N 1.175 116.836 115.700 -0.065 0.000 2.402 361 S HA -0.187 4.284 4.470 0.002 0.000 0.233 361 S C 1.492 175.966 174.600 -0.210 0.000 1.030 361 S CA 2.094 60.176 58.200 -0.195 0.000 1.003 361 S CB -1.315 61.807 63.200 -0.130 0.000 0.813 361 S HN 0.923 nan 8.310 nan 0.000 0.477 362 T N 0.448 114.912 114.554 -0.150 0.000 2.915 362 T HA -0.037 4.314 4.350 0.002 0.000 0.269 362 T C 1.548 176.107 174.700 -0.234 0.000 1.071 362 T CA 1.193 63.158 62.100 -0.226 0.000 1.132 362 T CB -0.550 68.147 68.868 -0.284 0.000 0.878 362 T HN 0.603 nan 8.240 nan 0.000 0.479 363 E N 0.999 121.080 120.200 -0.198 0.000 2.077 363 E HA -0.041 4.310 4.350 0.002 0.000 0.193 363 E C 2.077 178.429 176.600 -0.413 0.000 0.989 363 E CA 1.346 57.627 56.400 -0.197 0.000 0.800 363 E CB -0.300 29.404 29.700 0.007 0.000 0.746 363 E HN 0.587 nan 8.360 nan 0.000 0.452 364 I N 0.331 120.524 120.570 -0.628 0.000 2.270 364 I HA -0.053 4.118 4.170 0.002 0.000 0.239 364 I C 2.620 178.393 176.117 -0.572 0.000 1.080 364 I CA 0.948 61.697 61.300 -0.919 0.000 1.383 364 I CB -0.557 36.778 38.000 -1.108 0.000 1.097 364 I HN 0.101 nan 8.210 nan 0.000 0.420 365 G N 0.165 108.732 108.800 -0.389 0.000 2.432 365 G HA2 -0.160 3.801 3.960 0.002 0.000 0.219 365 G HA3 -0.160 3.801 3.960 0.002 0.000 0.219 365 G C 1.596 176.388 174.900 -0.181 0.000 1.135 365 G CA 1.507 46.472 45.100 -0.226 0.000 0.767 365 G HN 0.305 nan 8.290 nan 0.000 0.550 366 T N -0.149 114.276 114.554 -0.215 0.000 3.082 366 T HA 0.111 4.462 4.350 0.002 0.000 0.235 366 T C 2.509 177.106 174.700 -0.173 0.000 0.991 366 T CA 0.194 62.187 62.100 -0.178 0.000 1.220 366 T CB 0.078 68.825 68.868 -0.201 0.000 0.909 366 T HN 0.006 nan 8.240 nan 0.000 0.424 367 R N 1.873 122.253 120.500 -0.200 0.000 2.055 367 R HA 0.045 4.386 4.340 0.002 0.000 0.228 367 R C 2.031 178.224 176.300 -0.179 0.000 1.143 367 R CA 1.295 57.289 56.100 -0.176 0.000 0.945 367 R CB -1.059 29.143 30.300 -0.163 0.000 0.841 367 R HN 0.359 nan 8.270 nan 0.000 0.429 368 D N 0.902 121.145 120.400 -0.260 0.000 2.123 368 D HA -0.107 4.534 4.640 0.002 0.000 0.196 368 D C 2.055 178.274 176.300 -0.135 0.000 0.992 368 D CA 1.088 54.929 54.000 -0.264 0.000 0.833 368 D CB -0.053 40.277 40.800 -0.783 0.000 0.954 368 D HN 0.172 nan 8.370 nan 0.000 0.455 369 L N -0.676 120.425 121.223 -0.202 0.000 2.408 369 L HA 0.073 4.414 4.340 0.002 0.000 0.215 369 L C 1.880 178.768 176.870 0.031 0.000 1.081 369 L CA 0.284 55.096 54.840 -0.047 0.000 0.840 369 L CB 0.416 42.423 42.059 -0.087 0.000 1.002 369 L HN 0.041 nan 8.230 nan 0.000 0.468 370 C N -1.370 117.912 119.300 -0.030 0.000 3.019 370 C HA 0.159 4.619 4.460 0.002 0.000 0.295 370 C C 0.645 175.621 174.990 -0.023 0.000 1.256 370 C CA -0.838 58.176 59.018 -0.008 0.000 1.706 370 C CB -0.332 27.392 27.740 -0.028 0.000 2.153 370 C HN 0.301 nan 8.230 nan 0.000 0.618 371 D N 2.935 123.290 120.400 -0.076 0.000 2.488 371 D HA 0.050 4.691 4.640 0.002 0.000 0.238 371 D C -1.248 175.010 176.300 -0.069 0.000 1.138 371 D CA -1.190 52.734 54.000 -0.128 0.000 0.873 371 D CB 0.597 41.169 40.800 -0.380 0.000 1.183 371 D HN 0.198 nan 8.370 nan 0.000 0.458 372 P HA -0.128 nan 4.420 nan 0.000 0.221 372 P C 0.728 178.100 177.300 0.120 0.000 1.150 372 P CA 1.161 64.324 63.100 0.104 0.000 0.800 372 P CB 0.012 31.798 31.700 0.142 0.000 0.787 373 H N -2.148 116.937 119.070 0.025 0.000 2.517 373 H HA 0.328 4.885 4.556 0.002 0.000 0.282 373 H C 0.953 176.296 175.328 0.025 0.000 1.023 373 H CA -0.218 55.842 56.048 0.020 0.000 1.169 373 H CB -0.035 29.738 29.762 0.019 0.000 1.454 373 H HN -0.022 nan 8.280 nan 0.000 0.556 374 R N 0.020 120.391 120.500 -0.215 0.000 2.647 374 R HA 0.157 4.498 4.340 0.002 0.000 0.124 374 R C 1.115 177.391 176.300 -0.040 0.000 1.294 374 R CA -0.684 55.358 56.100 -0.095 0.000 1.060 374 R CB -0.832 29.441 30.300 -0.045 0.000 1.282 374 R HN 0.110 nan 8.270 nan 0.000 0.430 375 Y N 1.644 121.948 120.300 0.006 0.000 2.497 375 Y HA -0.041 4.510 4.550 0.001 0.000 0.292 375 Y C 0.783 176.701 175.900 0.030 0.000 1.137 375 Y CA 1.066 59.185 58.100 0.032 0.000 1.285 375 Y CB -0.298 38.212 38.460 0.083 0.000 0.991 375 Y HN 0.539 nan 8.280 nan 0.000 0.556 376 N N 1.058 119.844 118.700 0.143 0.000 2.699 376 N HA -0.233 4.508 4.740 0.002 0.000 0.256 376 N C 0.527 176.113 175.510 0.128 0.000 0.993 376 N CA 0.439 53.552 53.050 0.105 0.000 0.759 376 N CB -1.015 37.517 38.487 0.075 0.000 0.906 376 N HN 0.637 nan 8.380 nan 0.000 0.541 377 I N -3.364 117.293 120.570 0.145 0.000 3.793 377 I HA 0.000 4.171 4.170 0.002 0.000 0.315 377 I C 1.871 178.074 176.117 0.144 0.000 1.275 377 I CA -0.315 61.068 61.300 0.137 0.000 1.214 377 I CB -0.025 38.058 38.000 0.138 0.000 1.018 377 I HN 0.089 nan 8.210 nan 0.000 0.439 378 L N 1.884 123.208 121.223 0.167 0.000 1.989 378 L HA -0.231 4.110 4.340 0.002 0.000 0.211 378 L C 2.660 179.721 176.870 0.318 0.000 1.071 378 L CA 2.328 57.306 54.840 0.231 0.000 0.749 378 L CB -0.968 41.218 42.059 0.212 0.000 0.890 378 L HN 0.561 nan 8.230 nan 0.000 0.431 379 E N -1.008 119.371 120.200 0.299 0.000 2.038 379 E HA -0.266 4.085 4.350 0.002 0.000 0.195 379 E C 1.808 178.422 176.600 0.023 0.000 1.000 379 E CA 1.569 58.050 56.400 0.135 0.000 0.803 379 E CB -0.100 29.615 29.700 0.025 0.000 0.750 379 E HN 0.464 nan 8.360 nan 0.000 0.448 380 D N 0.206 120.626 120.400 0.034 0.000 2.126 380 D HA -0.189 4.452 4.640 0.002 0.000 0.190 380 D C 2.103 178.386 176.300 -0.027 0.000 1.001 380 D CA 1.723 55.715 54.000 -0.013 0.000 0.841 380 D CB -0.396 40.408 40.800 0.007 0.000 0.949 380 D HN 0.147 nan 8.370 nan 0.000 0.446 381 V N 1.256 121.207 119.914 0.062 0.000 2.332 381 V HA -0.255 3.866 4.120 0.002 0.000 0.248 381 V C 2.495 178.644 176.094 0.091 0.000 1.055 381 V CA 1.951 64.333 62.300 0.136 0.000 1.038 381 V CB -0.822 31.164 31.823 0.272 0.000 0.651 381 V HN 0.217 nan 8.190 nan 0.000 0.450 382 A N -0.622 122.264 122.820 0.111 0.000 1.968 382 A HA -0.088 4.233 4.320 0.002 0.000 0.217 382 A C 2.348 179.892 177.584 -0.066 0.000 1.169 382 A CA 1.613 53.712 52.037 0.104 0.000 0.638 382 A CB -0.463 18.684 19.000 0.244 0.000 0.812 382 A HN 0.340 nan 8.150 nan 0.000 0.446 383 V N -1.001 118.825 119.914 -0.147 0.000 2.453 383 V HA -0.260 3.860 4.120 0.002 0.000 0.247 383 V C 2.519 178.441 176.094 -0.286 0.000 1.048 383 V CA 1.851 64.027 62.300 -0.207 0.000 1.049 383 V CB -0.850 30.853 31.823 -0.200 0.000 0.672 383 V HN 0.704 nan 8.190 nan 0.000 0.457 384 C N -0.378 118.681 119.300 -0.401 0.000 2.419 384 C HA -0.119 4.342 4.460 0.002 0.000 0.281 384 C C 2.507 177.003 174.990 -0.823 0.000 1.336 384 C CA 0.940 59.445 59.018 -0.854 0.000 1.770 384 C CB -1.012 25.895 27.740 -1.387 0.000 1.929 384 C HN 0.518 nan 8.230 nan 0.000 0.509 385 M N 0.098 119.507 119.600 -0.318 0.000 2.561 385 M HA 0.059 4.540 4.480 0.002 0.000 0.238 385 M C 0.527 176.802 176.300 -0.041 0.000 1.131 385 M CA 0.593 55.885 55.300 -0.015 0.000 1.046 385 M CB -0.318 32.380 32.600 0.163 0.000 1.532 385 M HN 0.217 nan 8.290 nan 0.000 0.497 386 D N 1.627 121.949 120.400 -0.130 0.000 2.708 386 D HA -0.169 4.472 4.640 0.002 0.000 0.236 386 D C -0.930 175.339 176.300 -0.051 0.000 1.146 386 D CA 0.579 54.520 54.000 -0.099 0.000 0.662 386 D CB -0.929 39.823 40.800 -0.079 0.000 1.059 386 D HN 0.331 nan 8.370 nan 0.000 0.428 387 L N -0.182 121.016 121.223 -0.042 0.000 2.399 387 L HA 0.365 4.706 4.340 0.002 0.000 0.265 387 L C 0.936 177.767 176.870 -0.064 0.000 1.089 387 L CA -0.895 53.946 54.840 0.001 0.000 0.802 387 L CB 0.681 42.797 42.059 0.096 0.000 1.180 387 L HN -0.015 nan 8.230 nan 0.000 0.454 388 D N 0.341 120.728 120.400 -0.021 0.000 2.346 388 D HA 0.031 4.672 4.640 0.002 0.000 0.260 388 D C 0.648 176.826 176.300 -0.204 0.000 1.252 388 D CA 0.271 54.231 54.000 -0.067 0.000 0.895 388 D CB 1.165 41.972 40.800 0.011 0.000 1.097 388 D HN 0.429 nan 8.370 nan 0.000 0.489 389 T N 3.657 117.963 114.554 -0.414 0.000 3.081 389 T HA 0.027 4.378 4.350 0.002 0.000 0.255 389 T C 1.809 176.277 174.700 -0.387 0.000 1.113 389 T CA 0.200 61.795 62.100 -0.842 0.000 1.082 389 T CB 0.189 68.579 68.868 -0.797 0.000 0.939 389 T HN 0.359 nan 8.240 nan 0.000 0.506 390 R N 0.814 121.215 120.500 -0.164 0.000 2.152 390 R HA 0.028 4.369 4.340 0.002 0.000 0.232 390 R C 1.003 177.329 176.300 0.043 0.000 1.117 390 R CA 0.834 56.902 56.100 -0.053 0.000 0.981 390 R CB -0.003 30.276 30.300 -0.035 0.000 0.870 390 R HN 0.160 nan 8.270 nan 0.000 0.451 391 T N -1.403 113.224 114.554 0.121 0.000 2.933 391 T HA 0.108 4.459 4.350 0.002 0.000 0.305 391 T C 0.981 175.861 174.700 0.300 0.000 1.092 391 T CA -0.514 61.689 62.100 0.172 0.000 1.008 391 T CB 1.907 70.836 68.868 0.102 0.000 1.102 391 T HN 0.201 nan 8.240 nan 0.000 0.469 392 T N 0.597 115.281 114.554 0.216 0.000 2.915 392 T HA -0.071 4.280 4.350 0.002 0.000 0.269 392 T C 1.986 176.724 174.700 0.064 0.000 1.071 392 T CA 1.583 63.757 62.100 0.123 0.000 1.132 392 T CB -0.580 68.311 68.868 0.038 0.000 0.878 392 T HN 0.654 nan 8.240 nan 0.000 0.479 393 S N 1.992 117.742 115.700 0.082 0.000 2.555 393 S HA -0.034 4.437 4.470 0.002 0.000 0.230 393 S C 2.079 176.720 174.600 0.067 0.000 0.978 393 S CA 0.667 58.899 58.200 0.054 0.000 0.934 393 S CB -0.735 62.492 63.200 0.045 0.000 0.766 393 S HN 0.760 nan 8.310 nan 0.000 0.533 394 S N 1.594 117.367 115.700 0.120 0.000 2.562 394 S HA 0.266 4.737 4.470 0.002 0.000 0.221 394 S C 0.921 175.587 174.600 0.110 0.000 0.975 394 S CA 0.065 58.342 58.200 0.128 0.000 0.918 394 S CB -0.910 62.397 63.200 0.178 0.000 0.772 394 S HN 0.570 nan 8.310 nan 0.000 0.531 395 L N 0.802 122.053 121.223 0.046 0.000 3.865 395 L HA -0.183 4.158 4.340 0.002 0.000 0.408 395 L C 1.720 178.576 176.870 -0.024 0.000 1.209 395 L CA 0.685 55.494 54.840 -0.052 0.000 0.940 395 L CB -2.562 39.484 42.059 -0.022 0.000 1.971 395 L HN 0.735 nan 8.230 nan 0.000 0.899 396 W N 0.203 121.513 121.300 0.016 0.000 2.325 396 W HA -0.228 4.432 4.660 0.001 0.000 0.299 396 W C 1.749 178.283 176.519 0.024 0.000 1.215 396 W CA 1.532 58.888 57.345 0.019 0.000 1.244 396 W CB -0.768 28.700 29.460 0.013 0.000 1.140 396 W HN 0.288 nan 8.180 nan 0.000 0.523 397 K N 1.055 121.021 120.400 -0.724 0.000 2.026 397 K HA -0.168 4.153 4.320 0.002 0.000 0.208 397 K C 1.591 178.044 176.600 -0.243 0.000 1.048 397 K CA 2.436 58.322 56.287 -0.669 0.000 0.929 397 K CB -0.386 31.523 32.500 -0.985 0.000 0.713 397 K HN 0.046 nan 8.250 nan 0.000 0.439 398 D N 0.522 120.801 120.400 -0.202 0.000 2.117 398 D HA -0.127 4.514 4.640 0.002 0.000 0.197 398 D C 1.590 177.878 176.300 -0.020 0.000 0.987 398 D CA 1.169 55.112 54.000 -0.096 0.000 0.829 398 D CB 0.021 40.772 40.800 -0.082 0.000 0.961 398 D HN 0.106 nan 8.370 nan 0.000 0.460 399 K N 0.439 120.851 120.400 0.020 0.000 2.026 399 K HA -0.028 4.293 4.320 0.002 0.000 0.208 399 K C 2.205 178.863 176.600 0.096 0.000 1.048 399 K CA 1.198 57.527 56.287 0.069 0.000 0.929 399 K CB -0.158 32.403 32.500 0.102 0.000 0.713 399 K HN 0.103 nan 8.250 nan 0.000 0.439 400 A N 1.357 124.254 122.820 0.129 0.000 1.898 400 A HA -0.090 4.230 4.320 0.002 0.000 0.216 400 A C 2.349 180.006 177.584 0.122 0.000 1.181 400 A CA 1.741 53.880 52.037 0.169 0.000 0.620 400 A CB -0.687 18.453 19.000 0.234 0.000 0.819 400 A HN 0.336 nan 8.150 nan 0.000 0.442 401 A N -0.414 122.441 122.820 0.059 0.000 1.908 401 A HA -0.052 4.269 4.320 0.002 0.000 0.218 401 A C 2.233 179.832 177.584 0.024 0.000 1.181 401 A CA 1.900 53.950 52.037 0.022 0.000 0.627 401 A CB -1.032 17.946 19.000 -0.037 0.000 0.818 401 A HN 0.403 nan 8.150 nan 0.000 0.445 402 V N 0.261 120.194 119.914 0.033 0.000 2.287 402 V HA -0.238 3.883 4.120 0.002 0.000 0.248 402 V C 2.583 178.715 176.094 0.063 0.000 1.053 402 V CA 2.239 64.567 62.300 0.046 0.000 1.027 402 V CB -0.761 31.096 31.823 0.056 0.000 0.646 402 V HN 0.503 nan 8.190 nan 0.000 0.447 403 E N -0.181 120.071 120.200 0.086 0.000 2.153 403 E HA -0.148 4.203 4.350 0.002 0.000 0.194 403 E C 2.047 178.681 176.600 0.056 0.000 0.988 403 E CA 1.251 57.713 56.400 0.102 0.000 0.811 403 E CB -0.300 29.430 29.700 0.050 0.000 0.746 403 E HN 0.614 nan 8.360 nan 0.000 0.466 404 I N 0.816 121.436 120.570 0.084 0.000 2.233 404 I HA -0.239 3.932 4.170 0.002 0.000 0.243 404 I C 1.682 177.800 176.117 0.002 0.000 1.093 404 I CA 0.867 62.229 61.300 0.103 0.000 1.380 404 I CB -0.232 37.875 38.000 0.178 0.000 1.067 404 I HN 0.030 nan 8.210 nan 0.000 0.413 405 N N 0.684 119.376 118.700 -0.012 0.000 2.205 405 N HA -0.199 4.542 4.740 0.002 0.000 0.186 405 N C 1.670 177.159 175.510 -0.035 0.000 1.015 405 N CA 0.967 53.992 53.050 -0.041 0.000 0.862 405 N CB -0.192 38.278 38.487 -0.028 0.000 0.986 405 N HN 0.162 nan 8.380 nan 0.000 0.429 406 L N 0.648 121.854 121.223 -0.029 0.000 2.056 406 L HA 0.010 4.351 4.340 0.002 0.000 0.207 406 L C 2.048 178.832 176.870 -0.144 0.000 1.078 406 L CA 1.355 56.149 54.840 -0.076 0.000 0.749 406 L CB -0.848 41.158 42.059 -0.088 0.000 0.901 406 L HN 0.156 nan 8.230 nan 0.000 0.433 407 A N -1.114 121.588 122.820 -0.196 0.000 1.917 407 A HA -0.196 4.125 4.320 0.002 0.000 0.219 407 A C 2.274 179.823 177.584 -0.058 0.000 1.182 407 A CA 2.192 54.057 52.037 -0.286 0.000 0.633 407 A CB -1.174 17.411 19.000 -0.691 0.000 0.819 407 A HN 0.310 nan 8.150 nan 0.000 0.448 408 V N -0.184 119.710 119.914 -0.034 0.000 2.295 408 V HA -0.266 3.855 4.120 0.002 0.000 0.246 408 V C 2.580 178.704 176.094 0.049 0.000 1.049 408 V CA 2.059 64.368 62.300 0.015 0.000 1.024 408 V CB -0.751 30.988 31.823 -0.140 0.000 0.648 408 V HN 0.566 nan 8.190 nan 0.000 0.447 409 L N -0.790 120.427 121.223 -0.010 0.000 2.005 409 L HA -0.193 4.148 4.340 0.002 0.000 0.207 409 L C 2.597 179.506 176.870 0.065 0.000 1.072 409 L CA 2.137 56.982 54.840 0.010 0.000 0.744 409 L CB -0.855 41.200 42.059 -0.007 0.000 0.895 409 L HN 0.450 nan 8.230 nan 0.000 0.433 410 H N 0.003 119.040 119.070 -0.055 0.000 2.265 410 H HA -0.219 4.338 4.556 0.002 0.000 0.293 410 H C 2.335 177.659 175.328 -0.008 0.000 1.089 410 H CA 2.362 58.367 56.048 -0.072 0.000 1.244 410 H CB -0.125 29.529 29.762 -0.180 0.000 1.355 410 H HN 0.213 nan 8.280 nan 0.000 0.485 411 S N -0.290 115.421 115.700 0.018 0.000 2.368 411 S HA -0.143 4.328 4.470 0.002 0.000 0.225 411 S C 2.018 176.617 174.600 -0.002 0.000 1.030 411 S CA 1.299 59.493 58.200 -0.009 0.000 0.999 411 S CB -0.539 62.738 63.200 0.127 0.000 0.844 411 S HN 0.324 nan 8.310 nan 0.000 0.459 412 F N 1.892 121.798 119.950 -0.074 0.000 2.134 412 F HA -0.089 4.439 4.527 0.002 0.000 0.299 412 F C 2.688 178.437 175.800 -0.085 0.000 1.097 412 F CA 1.019 58.991 58.000 -0.047 0.000 1.264 412 F CB -0.732 38.264 39.000 -0.006 0.000 1.001 412 F HN 0.189 nan 8.300 nan 0.000 0.479 413 Q N -0.558 119.272 119.800 0.050 0.000 2.119 413 Q HA -0.179 4.162 4.340 0.002 0.000 0.201 413 Q C 2.205 178.130 176.000 -0.124 0.000 0.972 413 Q CA 1.161 56.937 55.803 -0.045 0.000 0.847 413 Q CB -0.356 28.345 28.738 -0.062 0.000 0.903 413 Q HN 0.337 nan 8.270 nan 0.000 0.433 414 L N -0.369 120.721 121.223 -0.222 0.000 2.156 414 L HA -0.048 4.293 4.340 0.002 0.000 0.208 414 L C 1.761 178.543 176.870 -0.146 0.000 1.095 414 L CA 1.398 56.102 54.840 -0.225 0.000 0.770 414 L CB -0.197 41.660 42.059 -0.337 0.000 0.914 414 L HN 0.117 nan 8.230 nan 0.000 0.439 415 A N -1.807 120.925 122.820 -0.146 0.000 2.275 415 A HA 0.070 4.391 4.320 0.002 0.000 0.212 415 A C 0.645 178.163 177.584 -0.111 0.000 1.201 415 A CA -0.143 51.811 52.037 -0.139 0.000 0.843 415 A CB -0.191 18.688 19.000 -0.202 0.000 0.873 415 A HN 0.273 nan 8.150 nan 0.000 0.492 416 K N -0.712 119.636 120.400 -0.086 0.000 3.148 416 K HA -0.131 4.190 4.320 0.002 0.000 0.267 416 K C -0.632 175.939 176.600 -0.049 0.000 0.996 416 K CA 0.746 56.997 56.287 -0.061 0.000 0.737 416 K CB -2.513 29.951 32.500 -0.059 0.000 1.308 416 K HN 0.303 nan 8.250 nan 0.000 0.470 417 V N 0.885 120.784 119.914 -0.025 0.000 2.555 417 V HA 0.209 4.330 4.120 0.002 0.000 0.302 417 V C 0.757 176.937 176.094 0.143 0.000 1.038 417 V CA -0.788 61.532 62.300 0.033 0.000 0.887 417 V CB 2.112 33.904 31.823 -0.052 0.000 0.991 417 V HN 0.299 nan 8.190 nan 0.000 0.434 418 T N 5.927 120.520 114.554 0.065 0.000 2.908 418 T HA 0.364 4.715 4.350 0.002 0.000 0.301 418 T C -0.288 174.470 174.700 0.096 0.000 1.019 418 T CA 0.860 62.912 62.100 -0.080 0.000 1.152 418 T CB 0.034 68.685 68.868 -0.362 0.000 0.966 418 T HN 0.498 nan 8.240 nan 0.000 0.540 419 I N 2.879 123.451 120.570 0.003 0.000 3.006 419 I HA 0.689 4.860 4.170 0.002 0.000 0.306 419 I C -1.433 174.708 176.117 0.040 0.000 1.250 419 I CA -0.896 60.437 61.300 0.055 0.000 0.996 419 I CB 2.225 40.195 38.000 -0.050 0.000 1.261 419 I HN 0.428 nan 8.210 nan 0.000 0.442 420 V N 5.052 125.055 119.914 0.148 0.000 2.638 420 V HA 0.505 4.626 4.120 0.002 0.000 0.306 420 V C -1.251 174.900 176.094 0.095 0.000 1.052 420 V CA -0.371 62.018 62.300 0.148 0.000 0.885 420 V CB 2.032 34.037 31.823 0.303 0.000 0.999 420 V HN 0.908 nan 8.190 nan 0.000 0.424 421 D N 4.006 124.437 120.400 0.051 0.000 2.377 421 D HA 0.168 4.809 4.640 0.002 0.000 0.245 421 D C 1.192 177.489 176.300 -0.006 0.000 1.196 421 D CA 0.150 54.163 54.000 0.020 0.000 0.962 421 D CB 0.429 41.209 40.800 -0.033 0.000 1.127 421 D HN 0.724 nan 8.370 nan 0.000 0.471 422 H N -0.750 118.249 119.070 -0.118 0.000 2.529 422 H HA -0.053 4.504 4.556 0.002 0.000 0.277 422 H C 0.839 176.043 175.328 -0.207 0.000 0.999 422 H CA 0.915 56.855 56.048 -0.181 0.000 1.256 422 H CB -0.417 29.189 29.762 -0.260 0.000 1.402 422 H HN 0.504 nan 8.280 nan 0.000 0.566 423 H N 1.062 119.951 119.070 -0.302 0.000 2.372 423 H HA 0.183 4.740 4.556 0.001 0.000 0.301 423 H C 2.434 177.745 175.328 -0.028 0.000 1.065 423 H CA 1.166 57.129 56.048 -0.143 0.000 1.364 423 H CB -0.131 29.518 29.762 -0.188 0.000 1.406 423 H HN 0.486 nan 8.280 nan 0.000 0.521 424 A N 1.636 124.511 122.820 0.091 0.000 1.873 424 A HA -0.070 4.251 4.320 0.002 0.000 0.215 424 A C 2.712 180.369 177.584 0.121 0.000 1.186 424 A CA 1.727 53.822 52.037 0.097 0.000 0.616 424 A CB -0.898 18.151 19.000 0.082 0.000 0.823 424 A HN 0.412 nan 8.150 nan 0.000 0.442 425 A N -0.155 122.736 122.820 0.119 0.000 1.873 425 A HA -0.190 4.131 4.320 0.002 0.000 0.218 425 A C 2.482 180.165 177.584 0.165 0.000 1.193 425 A CA 3.002 55.128 52.037 0.148 0.000 0.629 425 A CB -1.540 17.535 19.000 0.125 0.000 0.826 425 A HN 0.828 nan 8.150 nan 0.000 0.447 426 T N -3.097 111.539 114.554 0.137 0.000 2.904 426 T HA -0.025 4.326 4.350 0.002 0.000 0.267 426 T C 1.666 176.496 174.700 0.217 0.000 1.059 426 T CA 1.215 63.421 62.100 0.176 0.000 1.137 426 T CB -0.604 68.331 68.868 0.113 0.000 0.879 426 T HN 0.055 nan 8.240 nan 0.000 0.467 427 V N 2.821 122.837 119.914 0.170 0.000 2.343 427 V HA -0.167 3.954 4.120 0.002 0.000 0.247 427 V C 3.199 179.384 176.094 0.150 0.000 1.051 427 V CA 2.150 64.539 62.300 0.148 0.000 1.036 427 V CB -0.867 31.025 31.823 0.116 0.000 0.654 427 V HN 0.805 nan 8.190 nan 0.000 0.451 428 S N -0.703 115.097 115.700 0.167 0.000 2.428 428 S HA -0.153 4.318 4.470 0.002 0.000 0.230 428 S C 1.941 176.666 174.600 0.207 0.000 1.014 428 S CA 1.070 59.368 58.200 0.163 0.000 0.957 428 S CB -0.612 62.685 63.200 0.161 0.000 0.784 428 S HN 0.484 nan 8.310 nan 0.000 0.499 429 F N 2.621 122.637 119.950 0.109 0.000 2.102 429 F HA 0.028 4.556 4.527 0.002 0.000 0.298 429 F C 2.315 178.204 175.800 0.149 0.000 1.105 429 F CA 1.426 59.506 58.000 0.133 0.000 1.239 429 F CB -0.376 38.683 39.000 0.098 0.000 0.991 429 F HN 0.099 nan 8.300 nan 0.000 0.474 430 M N 0.202 119.878 119.600 0.126 0.000 2.106 430 M HA -0.244 4.237 4.480 0.002 0.000 0.259 430 M C 2.192 178.465 176.300 -0.045 0.000 1.068 430 M CA 1.800 57.114 55.300 0.023 0.000 1.100 430 M CB -1.394 31.266 32.600 0.101 0.000 1.351 430 M HN 0.118 nan 8.290 nan 0.000 0.404 431 K N -0.416 119.990 120.400 0.010 0.000 2.097 431 K HA -0.195 4.126 4.320 0.002 0.000 0.205 431 K C 1.964 178.543 176.600 -0.034 0.000 1.050 431 K CA 1.638 57.927 56.287 0.004 0.000 0.938 431 K CB -0.483 32.044 32.500 0.045 0.000 0.718 431 K HN 0.379 nan 8.250 nan 0.000 0.442 432 H N 0.134 119.109 119.070 -0.159 0.000 2.353 432 H HA -0.006 4.551 4.556 0.002 0.000 0.300 432 H C 1.636 176.790 175.328 -0.291 0.000 1.090 432 H CA 2.138 58.060 56.048 -0.210 0.000 1.327 432 H CB -0.159 29.457 29.762 -0.242 0.000 1.383 432 H HN 0.177 nan 8.280 nan 0.000 0.508 433 L N -0.206 120.680 121.223 -0.561 0.000 2.042 433 L HA -0.182 4.159 4.340 0.002 0.000 0.210 433 L C 2.311 179.017 176.870 -0.273 0.000 1.076 433 L CA 1.868 56.436 54.840 -0.454 0.000 0.749 433 L CB -0.482 41.383 42.059 -0.324 0.000 0.893 433 L HN 0.402 nan 8.230 nan 0.000 0.432 434 D N -0.102 120.185 120.400 -0.188 0.000 2.097 434 D HA -0.191 4.450 4.640 0.002 0.000 0.195 434 D C 1.925 178.156 176.300 -0.116 0.000 0.989 434 D CA 1.263 55.195 54.000 -0.113 0.000 0.827 434 D CB 0.092 40.854 40.800 -0.065 0.000 0.966 434 D HN 0.166 nan 8.370 nan 0.000 0.456 435 N N 0.565 119.186 118.700 -0.132 0.000 2.104 435 N HA -0.139 4.601 4.740 0.002 0.000 0.190 435 N C 1.562 176.998 175.510 -0.123 0.000 1.024 435 N CA 0.914 53.909 53.050 -0.092 0.000 0.853 435 N CB -0.319 38.148 38.487 -0.034 0.000 1.008 435 N HN 0.366 nan 8.380 nan 0.000 0.424 436 E N 0.536 120.581 120.200 -0.258 0.000 2.274 436 E HA -0.132 4.219 4.350 0.002 0.000 0.194 436 E C 1.813 178.331 176.600 -0.137 0.000 0.996 436 E CA 0.462 56.721 56.400 -0.236 0.000 0.840 436 E CB -0.009 29.450 29.700 -0.401 0.000 0.772 436 E HN 0.346 nan 8.360 nan 0.000 0.491 437 Q N 1.555 121.282 119.800 -0.122 0.000 2.016 437 Q HA -0.099 4.242 4.340 0.002 0.000 0.200 437 Q C 1.839 177.809 176.000 -0.049 0.000 0.978 437 Q CA 1.665 57.426 55.803 -0.069 0.000 0.833 437 Q CB 0.011 28.712 28.738 -0.061 0.000 0.895 437 Q HN 0.106 nan 8.270 nan 0.000 0.427 438 K N -0.408 119.964 120.400 -0.048 0.000 2.032 438 K HA -0.122 4.199 4.320 0.002 0.000 0.209 438 K C 2.035 178.619 176.600 -0.027 0.000 1.048 438 K CA 1.433 57.701 56.287 -0.033 0.000 0.927 438 K CB -0.340 32.144 32.500 -0.027 0.000 0.712 438 K HN 0.261 nan 8.250 nan 0.000 0.441 439 A N 0.846 123.650 122.820 -0.027 0.000 1.929 439 A HA -0.058 4.263 4.320 0.002 0.000 0.216 439 A C 1.857 179.433 177.584 -0.014 0.000 1.176 439 A CA 1.218 53.251 52.037 -0.006 0.000 0.628 439 A CB 0.001 19.015 19.000 0.023 0.000 0.816 439 A HN 0.166 nan 8.150 nan 0.000 0.444 440 R N -3.134 117.346 120.500 -0.032 0.000 2.544 440 R HA 0.237 4.578 4.340 0.002 0.000 0.303 440 R C 0.877 177.164 176.300 -0.023 0.000 0.939 440 R CA 0.621 56.705 56.100 -0.026 0.000 1.102 440 R CB 0.847 31.124 30.300 -0.038 0.000 1.440 440 R HN 0.715 nan 8.270 nan 0.000 0.532 441 G N 0.759 109.541 108.800 -0.030 0.000 2.132 441 G HA2 -0.180 3.781 3.960 0.002 0.000 0.234 441 G HA3 -0.180 3.781 3.960 0.002 0.000 0.234 441 G C 0.191 175.094 174.900 0.005 0.000 0.989 441 G CA 0.025 45.109 45.100 -0.027 0.000 0.676 441 G HN 0.719 nan 8.290 nan 0.000 0.522 442 G N -2.340 106.466 108.800 0.010 0.000 2.337 442 G HA2 0.540 4.501 3.960 0.002 0.000 0.298 442 G HA3 0.540 4.501 3.960 0.002 0.000 0.298 442 G C -0.907 174.013 174.900 0.034 0.000 1.335 442 G CA 0.361 45.496 45.100 0.058 0.000 0.875 442 G HN 1.877 nan 8.290 nan 0.000 0.579 443 C N 1.989 121.328 119.300 0.065 0.000 2.705 443 C HA 0.756 5.217 4.460 0.002 0.000 0.369 443 C C -2.511 172.459 174.990 -0.033 0.000 1.069 443 C CA -1.296 57.714 59.018 -0.014 0.000 1.260 443 C CB 1.341 29.011 27.740 -0.116 0.000 1.764 443 C HN 0.697 nan 8.230 nan 0.000 0.469 444 P HA 0.408 nan 4.420 nan 0.000 0.271 444 P C -0.693 176.510 177.300 -0.162 0.000 1.226 444 P CA 0.564 63.300 63.100 -0.607 0.000 0.765 444 P CB 1.050 32.122 31.700 -1.047 0.000 0.835 445 A N 2.546 125.340 122.820 -0.043 0.000 2.520 445 A HA 0.476 4.797 4.320 0.002 0.000 0.298 445 A C -1.332 176.309 177.584 0.096 0.000 1.051 445 A CA -0.528 51.572 52.037 0.104 0.000 0.690 445 A CB 1.435 20.604 19.000 0.280 0.000 1.281 445 A HN 0.454 nan 8.150 nan 0.000 0.402 446 D N 1.567 122.016 120.400 0.083 0.000 2.414 446 D HA 0.203 4.844 4.640 0.002 0.000 0.232 446 D C 0.527 176.959 176.300 0.221 0.000 1.070 446 D CA -0.467 53.613 54.000 0.133 0.000 0.839 446 D CB 0.787 41.608 40.800 0.035 0.000 1.079 446 D HN 0.603 nan 8.370 nan 0.000 0.521 447 W N 4.180 125.528 121.300 0.079 0.000 2.388 447 W HA -0.088 4.573 4.660 0.002 0.000 0.294 447 W C 1.802 178.362 176.519 0.068 0.000 1.212 447 W CA 1.618 58.994 57.345 0.052 0.000 1.271 447 W CB 0.194 29.660 29.460 0.010 0.000 1.126 447 W HN 0.573 nan 8.180 nan 0.000 0.535 448 A N -1.274 121.828 122.820 0.470 0.000 2.067 448 A HA -0.127 4.194 4.320 0.002 0.000 0.219 448 A C 1.353 179.020 177.584 0.139 0.000 1.158 448 A CA 1.328 53.573 52.037 0.347 0.000 0.661 448 A CB -1.058 18.166 19.000 0.374 0.000 0.801 448 A HN 0.517 nan 8.150 nan 0.000 0.452 449 W N -0.864 120.414 121.300 -0.037 0.000 2.683 449 W HA 0.210 4.871 4.660 0.002 0.000 0.267 449 W C 1.803 178.215 176.519 -0.178 0.000 1.243 449 W CA -0.095 57.204 57.345 -0.078 0.000 1.380 449 W CB -0.021 29.421 29.460 -0.031 0.000 1.063 449 W HN 0.117 nan 8.180 nan 0.000 0.599 450 I N 0.060 120.598 120.570 -0.054 0.000 2.353 450 I HA -0.076 4.095 4.170 0.002 0.000 0.248 450 I C 0.644 176.567 176.117 -0.323 0.000 1.119 450 I CA 0.831 61.970 61.300 -0.267 0.000 1.417 450 I CB -1.536 36.238 38.000 -0.376 0.000 1.078 450 I HN -0.399 nan 8.210 nan 0.000 0.421 451 V N 3.848 123.489 119.914 -0.456 0.000 2.521 451 V HA 0.103 4.224 4.120 0.002 0.000 0.286 451 V C -1.848 174.080 176.094 -0.277 0.000 1.034 451 V CA -1.052 60.974 62.300 -0.456 0.000 1.045 451 V CB 0.222 31.551 31.823 -0.822 0.000 0.974 451 V HN 0.121 nan 8.190 nan 0.000 0.480 452 P HA 0.206 nan 4.420 nan 0.000 0.273 452 P C -2.092 175.083 177.300 -0.209 0.000 1.250 452 P CA -1.218 61.762 63.100 -0.201 0.000 0.793 452 P CB 0.024 31.605 31.700 -0.198 0.000 1.011 453 P HA 0.139 nan 4.420 nan 0.000 0.255 453 P C 0.007 177.196 177.300 -0.185 0.000 1.248 453 P CA 0.602 63.586 63.100 -0.194 0.000 0.807 453 P CB 0.027 31.607 31.700 -0.200 0.000 1.150 454 I N -6.331 114.091 120.570 -0.246 0.000 2.892 454 I HA 0.536 4.707 4.170 0.002 0.000 0.306 454 I C 0.029 176.038 176.117 -0.180 0.000 1.078 454 I CA -1.277 59.900 61.300 -0.205 0.000 1.032 454 I CB 1.826 39.686 38.000 -0.233 0.000 1.229 454 I HN -0.421 nan 8.210 nan 0.000 0.435 455 S N 2.097 117.744 115.700 -0.089 0.000 3.581 455 S HA -0.179 4.292 4.470 0.002 0.000 0.354 455 S C 1.316 175.896 174.600 -0.032 0.000 1.059 455 S CA 0.773 58.960 58.200 -0.021 0.000 1.060 455 S CB -1.483 61.775 63.200 0.097 0.000 0.908 455 S HN 1.214 nan 8.310 nan 0.000 0.475 456 G N 2.070 110.825 108.800 -0.075 0.000 2.514 456 G HA2 -0.261 3.700 3.960 0.002 0.000 0.217 456 G HA3 -0.261 3.700 3.960 0.002 0.000 0.217 456 G C 1.478 176.298 174.900 -0.133 0.000 1.198 456 G CA 1.413 46.491 45.100 -0.037 0.000 0.780 456 G HN 1.191 nan 8.290 nan 0.000 0.565 457 S N -0.037 115.308 115.700 -0.590 0.000 2.515 457 S HA 0.086 4.557 4.470 0.002 0.000 0.231 457 S C 2.046 176.575 174.600 -0.118 0.000 0.987 457 S CA 0.597 58.252 58.200 -0.909 0.000 0.936 457 S CB -0.104 62.331 63.200 -1.276 0.000 0.766 457 S HN 0.040 nan 8.310 nan 0.000 0.528 458 L N 2.595 123.801 121.223 -0.027 0.000 2.465 458 L HA 0.204 4.545 4.340 0.002 0.000 0.224 458 L C 1.362 178.355 176.870 0.204 0.000 1.145 458 L CA 0.841 55.749 54.840 0.113 0.000 0.834 458 L CB -1.266 40.887 42.059 0.156 0.000 0.944 458 L HN 0.646 nan 8.230 nan 0.000 0.451 459 T N -4.821 109.849 114.554 0.193 0.000 2.925 459 T HA 0.396 4.747 4.350 0.002 0.000 0.285 459 T C -1.801 173.070 174.700 0.284 0.000 1.021 459 T CA -1.920 60.313 62.100 0.223 0.000 1.042 459 T CB 1.995 70.949 68.868 0.143 0.000 1.037 459 T HN -0.177 nan 8.240 nan 0.000 0.481 460 P HA -0.046 nan 4.420 nan 0.000 0.221 460 P C 1.860 179.355 177.300 0.325 0.000 1.150 460 P CA 0.803 64.092 63.100 0.316 0.000 0.800 460 P CB -0.418 31.417 31.700 0.224 0.000 0.787 461 V N -3.335 116.720 119.914 0.234 0.000 2.490 461 V HA -0.226 3.895 4.120 0.002 0.000 0.250 461 V C 2.314 178.492 176.094 0.140 0.000 1.061 461 V CA 1.370 63.773 62.300 0.172 0.000 1.064 461 V CB -2.283 29.572 31.823 0.054 0.000 0.670 461 V HN -0.105 nan 8.190 nan 0.000 0.461 462 F N 1.814 121.750 119.950 -0.024 0.000 2.154 462 F HA -0.184 4.344 4.527 0.001 0.000 0.301 462 F C 2.368 178.240 175.800 0.119 0.000 1.087 462 F CA 2.248 60.222 58.000 -0.045 0.000 1.274 462 F CB -0.285 38.589 39.000 -0.210 0.000 1.009 462 F HN 0.302 nan 8.300 nan 0.000 0.485 463 H N -1.155 118.227 119.070 0.520 0.000 2.529 463 H HA 0.145 4.702 4.556 0.001 0.000 0.277 463 H C 0.177 175.752 175.328 0.412 0.000 1.004 463 H CA 0.138 56.459 56.048 0.455 0.000 1.167 463 H CB -0.047 29.969 29.762 0.424 0.000 1.445 463 H HN 0.236 nan 8.280 nan 0.000 0.554 464 Q N 2.018 122.090 119.800 0.452 0.000 2.400 464 Q HA 0.160 4.501 4.340 0.002 0.000 0.255 464 Q C -0.596 175.639 176.000 0.391 0.000 1.008 464 Q CA -0.433 55.594 55.803 0.374 0.000 0.841 464 Q CB 0.590 29.513 28.738 0.308 0.000 1.220 464 Q HN 0.216 nan 8.270 nan 0.000 0.474 465 E N 3.328 123.718 120.200 0.317 0.000 2.437 465 E HA 0.124 4.475 4.350 0.002 0.000 0.263 465 E C -0.487 176.255 176.600 0.236 0.000 1.030 465 E CA 0.676 57.217 56.400 0.234 0.000 0.934 465 E CB 0.617 30.432 29.700 0.192 0.000 0.943 465 E HN 0.600 nan 8.360 nan 0.000 0.444 466 M N 1.580 121.320 119.600 0.233 0.000 2.433 466 M HA 0.328 4.809 4.480 0.002 0.000 0.290 466 M C -1.196 175.219 176.300 0.192 0.000 1.173 466 M CA -0.931 54.512 55.300 0.238 0.000 0.905 466 M CB 2.259 35.051 32.600 0.320 0.000 1.692 466 M HN 0.133 nan 8.290 nan 0.000 0.462 467 V N 1.951 121.987 119.914 0.203 0.000 2.472 467 V HA 0.513 4.634 4.120 0.002 0.000 0.290 467 V C -0.481 175.748 176.094 0.225 0.000 1.037 467 V CA -0.642 61.807 62.300 0.248 0.000 0.908 467 V CB 1.660 33.686 31.823 0.338 0.000 0.985 467 V HN 0.820 nan 8.190 nan 0.000 0.454 468 N N 3.101 121.933 118.700 0.219 0.000 2.284 468 N HA 0.702 5.443 4.740 0.002 0.000 0.300 468 N C -1.238 174.394 175.510 0.202 0.000 1.047 468 N CA -0.439 52.651 53.050 0.068 0.000 0.821 468 N CB 1.792 40.320 38.487 0.068 0.000 1.337 468 N HN 0.679 nan 8.380 nan 0.000 0.482 469 Y N -0.248 120.075 120.300 0.038 0.000 2.814 469 Y HA 0.507 5.058 4.550 0.001 0.000 0.348 469 Y C -1.462 174.448 175.900 0.016 0.000 1.245 469 Y CA -1.196 56.921 58.100 0.027 0.000 1.086 469 Y CB 0.678 39.158 38.460 0.033 0.000 1.373 469 Y HN 0.221 nan 8.280 nan 0.000 0.451 470 I N 3.194 123.879 120.570 0.192 0.000 2.328 470 I HA 0.433 4.604 4.170 0.002 0.000 0.287 470 I C -0.778 175.413 176.117 0.123 0.000 1.012 470 I CA -0.446 60.902 61.300 0.079 0.000 1.195 470 I CB 1.088 39.121 38.000 0.056 0.000 1.350 470 I HN 0.404 nan 8.210 nan 0.000 0.464 471 L N 4.599 125.862 121.223 0.066 0.000 2.334 471 L HA 0.565 4.906 4.340 0.002 0.000 0.270 471 L C 0.198 177.077 176.870 0.015 0.000 1.018 471 L CA -0.526 54.358 54.840 0.073 0.000 0.811 471 L CB 1.944 44.046 42.059 0.071 0.000 1.271 471 L HN 0.516 nan 8.230 nan 0.000 0.443 472 S N 1.243 116.960 115.700 0.029 0.000 2.503 472 S HA 0.610 5.081 4.470 0.002 0.000 0.301 472 S C -2.530 172.092 174.600 0.037 0.000 1.087 472 S CA -1.493 56.711 58.200 0.005 0.000 1.042 472 S CB 1.693 64.909 63.200 0.028 0.000 1.043 472 S HN 0.236 nan 8.310 nan 0.000 0.489 473 P HA 0.357 nan 4.420 nan 0.000 0.267 473 P C -1.396 175.782 177.300 -0.203 0.000 1.201 473 P CA -0.033 62.985 63.100 -0.137 0.000 0.775 473 P CB 0.467 32.053 31.700 -0.189 0.000 0.854 474 A N 1.793 124.445 122.820 -0.281 0.000 2.574 474 A HA 0.666 4.987 4.320 0.002 0.000 0.297 474 A C -1.448 175.890 177.584 -0.409 0.000 1.062 474 A CA -0.512 51.363 52.037 -0.270 0.000 0.686 474 A CB 0.760 19.684 19.000 -0.127 0.000 1.285 474 A HN 0.292 nan 8.150 nan 0.000 0.403 475 F N 1.384 121.248 119.950 -0.144 0.000 2.404 475 F HA 0.632 5.160 4.527 0.002 0.000 0.345 475 F C 1.101 176.788 175.800 -0.187 0.000 1.110 475 F CA 0.209 58.118 58.000 -0.152 0.000 1.130 475 F CB 1.422 40.295 39.000 -0.213 0.000 1.129 475 F HN 0.530 nan 8.300 nan 0.000 0.500 476 R N 1.504 122.013 120.500 0.015 0.000 2.892 476 R HA 0.475 4.816 4.340 0.002 0.000 0.265 476 R C -1.398 174.842 176.300 -0.100 0.000 1.025 476 R CA -1.250 54.801 56.100 -0.081 0.000 0.982 476 R CB 1.491 31.788 30.300 -0.005 0.000 1.185 476 R HN 0.412 nan 8.270 nan 0.000 0.484 477 Y N 1.356 121.682 120.300 0.044 0.000 2.326 477 Y HA 0.098 4.649 4.550 0.002 0.000 0.333 477 Y C 0.687 176.593 175.900 0.010 0.000 1.240 477 Y CA 0.110 58.226 58.100 0.027 0.000 1.365 477 Y CB 0.763 39.224 38.460 0.003 0.000 1.289 477 Y HN 0.433 nan 8.280 nan 0.000 0.548 478 Q N 2.024 121.931 119.800 0.178 0.000 2.456 478 Q HA 0.651 4.992 4.340 0.002 0.000 0.283 478 Q C -3.021 172.967 176.000 -0.020 0.000 1.084 478 Q CA -2.396 53.444 55.803 0.061 0.000 0.801 478 Q CB 1.971 30.736 28.738 0.044 0.000 1.434 478 Q HN 0.315 nan 8.270 nan 0.000 0.419 479 P HA 0.174 nan 4.420 nan 0.000 0.275 479 P C -0.914 176.205 177.300 -0.302 0.000 1.228 479 P CA -0.174 62.817 63.100 -0.182 0.000 0.786 479 P CB 0.393 31.991 31.700 -0.169 0.000 0.927 480 D N 2.982 123.081 120.400 -0.502 0.000 2.488 480 D HA 0.028 4.669 4.640 0.002 0.000 0.238 480 D C -1.400 174.347 176.300 -0.922 0.000 1.138 480 D CA -0.923 52.540 54.000 -0.895 0.000 0.873 480 D CB -0.080 39.786 40.800 -1.557 0.000 1.183 480 D HN 0.243 nan 8.370 nan 0.000 0.458 481 P HA 0.052 nan 4.420 nan 0.000 0.239 481 P C -0.496 176.539 177.300 -0.442 0.000 1.184 481 P CA 0.372 63.135 63.100 -0.563 0.000 0.760 481 P CB -0.095 31.225 31.700 -0.634 0.000 0.884 482 W N 0.000 120.980 121.300 -0.534 0.000 2.388 482 W HA 0.000 4.661 4.660 0.001 0.000 0.303 482 W CA 0.000 57.147 57.345 -0.330 0.000 1.226 482 W CB 0.000 29.220 29.460 -0.400 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535