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 3nos_1_A DATA FIRST_RESID 67 DATA SEQUENCE KFPRVKNWEV GSITYDTLSA QAQQDGPCTP RRCLGSLVFP RXXXXXXXXX DATA SEQUENCE XXXXXQLLSQ ARDFINQYYS SIKRSGSQAH EQRLQEVEAE VAATGTYQLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCRSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRCP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEPPELFLLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFPAAPFSGW YMSTEIGTRN DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINVAV LHSYQLAKVT DATA SEQUENCE IVDHHAATAS FMKHLENEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YFLSPAFRYQ 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 67 K HA 0.000 nan 4.320 nan 0.000 0.191 67 K C 0.000 176.452 176.600 -0.246 0.000 0.988 67 K CA 0.000 56.069 56.287 -0.363 0.000 0.838 67 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 68 F N 5.034 124.993 119.950 0.016 0.000 2.363 68 F HA 0.387 4.911 4.527 -0.005 0.000 0.366 68 F C -1.974 173.915 175.800 0.149 0.000 1.083 68 F CA -2.609 55.426 58.000 0.058 0.000 1.176 68 F CB 1.059 40.088 39.000 0.048 0.000 1.432 68 F HN 0.280 nan 8.300 nan 0.000 0.482 69 P HA -0.074 nan 4.420 nan 0.000 0.259 69 P C 0.250 177.626 177.300 0.127 0.000 1.163 69 P CA 0.278 63.465 63.100 0.146 0.000 0.760 69 P CB 0.518 32.268 31.700 0.083 0.000 0.762 70 R N 3.051 123.577 120.500 0.043 0.000 2.390 70 R HA 0.366 4.702 4.340 -0.007 0.000 0.291 70 R C -1.151 175.050 176.300 -0.166 0.000 1.070 70 R CA -0.370 55.574 56.100 -0.261 0.000 1.014 70 R CB 0.492 30.631 30.300 -0.268 0.000 1.007 70 R HN 0.227 nan 8.270 nan 0.000 0.466 71 V N 5.110 124.888 119.914 -0.226 0.000 2.483 71 V HA 0.324 4.440 4.120 -0.007 0.000 0.297 71 V C -0.398 175.611 176.094 -0.142 0.000 1.027 71 V CA -0.733 61.508 62.300 -0.098 0.000 0.855 71 V CB 1.603 33.405 31.823 -0.036 0.000 0.995 71 V HN 0.728 nan 8.190 nan 0.000 0.424 72 K N 3.966 124.305 120.400 -0.101 0.000 2.259 72 K HA 0.442 4.759 4.320 -0.007 0.000 0.252 72 K C -0.600 175.908 176.600 -0.153 0.000 0.936 72 K CA -0.701 55.450 56.287 -0.225 0.000 0.810 72 K CB 1.551 33.788 32.500 -0.439 0.000 1.143 72 K HN 0.717 nan 8.250 nan 0.000 0.427 73 N N 4.058 122.649 118.700 -0.182 0.000 2.457 73 N HA 0.084 4.820 4.740 -0.007 0.000 0.250 73 N C -0.295 175.150 175.510 -0.109 0.000 0.982 73 N CA -0.343 52.699 53.050 -0.014 0.000 0.941 73 N CB 0.480 38.978 38.487 0.017 0.000 1.120 73 N HN 0.674 nan 8.380 nan 0.000 0.505 74 W N 2.413 123.792 121.300 0.132 0.000 2.825 74 W HA 0.062 4.718 4.660 -0.006 0.000 0.243 74 W C 1.964 178.549 176.519 0.110 0.000 1.293 74 W CA -0.084 57.338 57.345 0.128 0.000 1.403 74 W CB 0.341 29.902 29.460 0.168 0.000 1.134 74 W HN 0.676 nan 8.180 nan 0.000 0.666 75 E N 0.083 120.417 120.200 0.223 0.000 2.075 75 E HA -0.128 4.218 4.350 -0.007 0.000 0.190 75 E C 2.125 178.746 176.600 0.035 0.000 0.969 75 E CA 1.468 57.917 56.400 0.082 0.000 0.815 75 E CB -0.075 29.642 29.700 0.027 0.000 0.776 75 E HN 0.056 nan 8.360 nan 0.000 0.457 76 V N -2.263 117.659 119.914 0.014 0.000 3.644 76 V HA 0.429 4.545 4.120 -0.007 0.000 0.267 76 V C 1.249 177.308 176.094 -0.059 0.000 1.277 76 V CA 1.095 63.385 62.300 -0.016 0.000 1.096 76 V CB 0.346 32.163 31.823 -0.011 0.000 0.828 76 V HN 0.412 nan 8.190 nan 0.000 0.446 77 G N 1.425 110.154 108.800 -0.118 0.000 2.179 77 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.260 77 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.260 77 G C 0.409 175.183 174.900 -0.209 0.000 0.977 77 G CA 0.658 45.629 45.100 -0.214 0.000 0.641 77 G HN 1.489 nan 8.290 nan 0.000 0.533 78 S N 0.135 115.746 115.700 -0.148 0.000 2.593 78 S HA 0.694 5.160 4.470 -0.007 0.000 0.269 78 S C 0.348 174.844 174.600 -0.174 0.000 1.334 78 S CA 0.176 58.299 58.200 -0.127 0.000 1.015 78 S CB 1.818 64.971 63.200 -0.079 0.000 0.912 78 S HN 1.621 nan 8.310 nan 0.000 0.541 79 I N -1.664 118.807 120.570 -0.165 0.000 2.865 79 I HA 0.839 5.005 4.170 -0.007 0.000 0.302 79 I C -0.494 175.489 176.117 -0.224 0.000 1.140 79 I CA -0.823 60.338 61.300 -0.231 0.000 1.021 79 I CB 2.332 40.160 38.000 -0.288 0.000 1.233 79 I HN 0.860 nan 8.210 nan 0.000 0.427 80 T N 0.259 114.630 114.554 -0.306 0.000 2.778 80 T HA 0.654 5.000 4.350 -0.007 0.000 0.293 80 T C -1.526 172.909 174.700 -0.442 0.000 1.144 80 T CA -0.727 61.241 62.100 -0.220 0.000 1.010 80 T CB 1.584 70.396 68.868 -0.093 0.000 1.325 80 T HN 0.594 nan 8.240 nan 0.000 0.515 81 Y N 0.021 120.306 120.300 -0.025 0.000 2.373 81 Y HA 0.426 4.971 4.550 -0.007 0.000 0.336 81 Y C -0.290 175.585 175.900 -0.042 0.000 0.979 81 Y CA -1.029 57.070 58.100 -0.002 0.000 1.080 81 Y CB 1.793 40.261 38.460 0.015 0.000 1.190 81 Y HN 0.721 nan 8.280 nan 0.000 0.446 82 D N 2.567 123.034 120.400 0.112 0.000 2.402 82 D HA 0.026 4.662 4.640 -0.007 0.000 0.235 82 D C 0.874 177.178 176.300 0.008 0.000 1.226 82 D CA 0.275 54.303 54.000 0.046 0.000 0.918 82 D CB 0.991 41.831 40.800 0.066 0.000 1.043 82 D HN 0.798 nan 8.370 nan 0.000 0.506 83 T N 1.005 115.464 114.554 -0.159 0.000 3.107 83 T HA -0.042 4.304 4.350 -0.007 0.000 0.249 83 T C 1.648 176.251 174.700 -0.163 0.000 1.096 83 T CA -0.202 61.667 62.100 -0.385 0.000 1.012 83 T CB 0.166 68.573 68.868 -0.768 0.000 0.977 83 T HN 0.258 nan 8.240 nan 0.000 0.527 84 L N 2.312 123.469 121.223 -0.110 0.000 2.249 84 L HA 0.205 4.541 4.340 -0.007 0.000 0.207 84 L C 2.543 179.271 176.870 -0.236 0.000 1.090 84 L CA 1.494 56.287 54.840 -0.079 0.000 0.802 84 L CB -0.564 41.519 42.059 0.040 0.000 0.947 84 L HN 0.407 nan 8.230 nan 0.000 0.453 85 S N -0.221 115.150 115.700 -0.548 0.000 2.399 85 S HA -0.149 4.317 4.470 -0.007 0.000 0.231 85 S C 2.089 176.432 174.600 -0.429 0.000 1.022 85 S CA 0.826 58.389 58.200 -1.063 0.000 0.983 85 S CB -1.043 61.602 63.200 -0.925 0.000 0.803 85 S HN 0.459 nan 8.310 nan 0.000 0.480 86 A N 0.779 123.502 122.820 -0.162 0.000 2.186 86 A HA -0.025 4.291 4.320 -0.007 0.000 0.219 86 A C 1.896 179.464 177.584 -0.026 0.000 1.159 86 A CA 1.227 53.244 52.037 -0.034 0.000 0.680 86 A CB -0.474 18.601 19.000 0.125 0.000 0.787 86 A HN 0.619 nan 8.150 nan 0.000 0.467 87 Q N -0.791 118.981 119.800 -0.045 0.000 2.172 87 Q HA 0.519 4.855 4.340 -0.007 0.000 0.217 87 Q C 0.417 176.433 176.000 0.026 0.000 0.832 87 Q CA 0.354 56.160 55.803 0.005 0.000 1.010 87 Q CB 0.690 29.443 28.738 0.025 0.000 1.133 87 Q HN 0.576 nan 8.270 nan 0.000 0.489 88 A N 0.533 123.349 122.820 -0.007 0.000 2.272 88 A HA 0.347 4.663 4.320 -0.007 0.000 0.275 88 A C -0.268 177.369 177.584 0.088 0.000 1.096 88 A CA -0.476 51.610 52.037 0.082 0.000 0.822 88 A CB 0.494 19.547 19.000 0.088 0.000 1.088 88 A HN 0.244 nan 8.150 nan 0.000 0.495 89 Q N 0.462 120.349 119.800 0.144 0.000 2.295 89 Q HA 0.163 4.499 4.340 -0.007 0.000 0.259 89 Q C -0.642 175.441 176.000 0.138 0.000 0.976 89 Q CA 0.022 55.910 55.803 0.140 0.000 0.923 89 Q CB 0.815 29.659 28.738 0.177 0.000 1.185 89 Q HN 0.649 nan 8.270 nan 0.000 0.410 90 Q N 2.526 122.383 119.800 0.096 0.000 3.223 90 Q HA -0.035 4.301 4.340 -0.007 0.000 0.299 90 Q C -0.502 175.565 176.000 0.111 0.000 1.385 90 Q CA 0.036 55.888 55.803 0.082 0.000 0.942 90 Q CB -0.135 28.633 28.738 0.051 0.000 1.748 90 Q HN 0.534 nan 8.270 nan 0.000 0.523 91 D N -1.464 119.044 120.400 0.180 0.000 2.563 91 D HA 0.115 4.751 4.640 -0.007 0.000 0.237 91 D C 0.642 177.113 176.300 0.284 0.000 1.282 91 D CA -0.382 53.736 54.000 0.198 0.000 0.816 91 D CB 0.101 41.005 40.800 0.173 0.000 1.066 91 D HN 0.214 nan 8.370 nan 0.000 0.501 92 G N 1.644 110.603 108.800 0.266 0.000 2.572 92 G HA2 0.383 4.340 3.960 -0.007 0.000 0.261 92 G HA3 0.383 4.340 3.960 -0.007 0.000 0.261 92 G C -1.078 173.932 174.900 0.183 0.000 1.197 92 G CA -0.992 44.276 45.100 0.281 0.000 0.870 92 G HN -0.021 nan 8.290 nan 0.000 0.548 93 P HA 0.097 nan 4.420 nan 0.000 0.240 93 P C 0.407 177.756 177.300 0.081 0.000 1.190 93 P CA -0.079 63.094 63.100 0.121 0.000 0.781 93 P CB 0.203 31.983 31.700 0.133 0.000 0.931 94 C N 0.925 120.266 119.300 0.067 0.000 2.595 94 C HA 0.573 5.029 4.460 -0.007 0.000 0.384 94 C C 1.083 176.092 174.990 0.033 0.000 1.289 94 C CA 0.234 59.278 59.018 0.042 0.000 2.372 94 C CB 0.692 28.449 27.740 0.029 0.000 2.593 94 C HN 0.391 nan 8.230 nan 0.000 0.639 95 T N -1.761 112.807 114.554 0.023 0.000 2.792 95 T HA 0.387 4.733 4.350 -0.007 0.000 0.303 95 T C -2.525 172.181 174.700 0.010 0.000 1.310 95 T CA -0.957 61.153 62.100 0.017 0.000 1.007 95 T CB 1.114 69.994 68.868 0.019 0.000 1.335 95 T HN 0.246 nan 8.240 nan 0.000 0.504 96 P HA 0.035 nan 4.420 nan 0.000 0.219 96 P C 1.469 178.771 177.300 0.002 0.000 1.146 96 P CA 0.650 63.751 63.100 0.001 0.000 0.808 96 P CB 0.161 31.860 31.700 -0.001 0.000 0.779 97 R N -0.427 120.076 120.500 0.005 0.000 2.093 97 R HA -0.022 4.314 4.340 -0.007 0.000 0.224 97 R C 0.601 176.904 176.300 0.006 0.000 1.101 97 R CA 0.800 56.903 56.100 0.005 0.000 0.979 97 R CB 0.235 30.540 30.300 0.007 0.000 0.877 97 R HN 0.081 nan 8.270 nan 0.000 0.441 98 R N -0.394 120.111 120.500 0.009 0.000 2.594 98 R HA 0.128 4.464 4.340 -0.007 0.000 0.265 98 R C -1.844 174.465 176.300 0.016 0.000 1.070 98 R CA -0.703 55.403 56.100 0.011 0.000 0.909 98 R CB 0.202 30.510 30.300 0.014 0.000 1.243 98 R HN 0.068 nan 8.270 nan 0.000 0.455 99 C N 4.446 123.754 119.300 0.013 0.000 2.265 99 C HA 0.540 4.996 4.460 -0.007 0.000 0.332 99 C C 0.656 175.665 174.990 0.031 0.000 1.248 99 C CA -0.689 58.340 59.018 0.018 0.000 1.727 99 C CB -1.014 26.729 27.740 0.004 0.000 2.348 99 C HN 0.747 nan 8.230 nan 0.000 0.519 100 L N 6.015 127.266 121.223 0.047 0.000 3.034 100 L HA 0.291 4.627 4.340 -0.007 0.000 0.245 100 L C 1.937 178.856 176.870 0.082 0.000 1.295 100 L CA 0.132 55.010 54.840 0.063 0.000 1.068 100 L CB -0.078 42.024 42.059 0.071 0.000 1.426 100 L HN 1.018 nan 8.230 nan 0.000 0.531 101 G N -0.064 108.780 108.800 0.073 0.000 2.509 101 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.218 101 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.218 101 G C 1.515 176.490 174.900 0.124 0.000 1.124 101 G CA 0.967 46.123 45.100 0.093 0.000 0.776 101 G HN 0.521 nan 8.290 nan 0.000 0.547 102 S N -0.495 115.272 115.700 0.113 0.000 2.593 102 S HA 0.309 4.775 4.470 -0.007 0.000 0.217 102 S C 0.641 175.324 174.600 0.139 0.000 0.966 102 S CA -0.497 57.785 58.200 0.136 0.000 0.914 102 S CB 0.008 63.266 63.200 0.098 0.000 0.776 102 S HN -0.004 nan 8.310 nan 0.000 0.523 103 L N 2.314 123.610 121.223 0.122 0.000 2.462 103 L HA 0.189 4.525 4.340 -0.007 0.000 0.272 103 L C 1.438 178.365 176.870 0.095 0.000 1.166 103 L CA 0.267 55.173 54.840 0.109 0.000 0.880 103 L CB 0.668 42.794 42.059 0.111 0.000 1.142 103 L HN 0.002 nan 8.230 nan 0.000 0.473 104 V N 3.710 123.644 119.914 0.033 0.000 2.295 104 V HA -0.217 3.900 4.120 -0.007 0.000 0.246 104 V C 0.604 176.444 176.094 -0.424 0.000 1.049 104 V CA 1.544 63.754 62.300 -0.151 0.000 1.024 104 V CB -0.438 31.203 31.823 -0.303 0.000 0.648 104 V HN 0.502 nan 8.190 nan 0.000 0.447 105 F N 1.483 121.442 119.950 0.016 0.000 2.300 105 F HA 0.387 4.910 4.527 -0.007 0.000 0.364 105 F C -1.133 174.686 175.800 0.032 0.000 1.090 105 F CA -2.445 55.543 58.000 -0.021 0.000 1.200 105 F CB 0.549 39.500 39.000 -0.083 0.000 1.493 105 F HN 0.128 nan 8.300 nan 0.000 0.518 106 P HA 0.062 nan 4.420 nan 0.000 0.245 106 P C 0.395 177.788 177.300 0.154 0.000 1.212 106 P CA 0.450 63.661 63.100 0.185 0.000 0.774 106 P CB 0.647 32.505 31.700 0.265 0.000 0.999 123 L N 3.350 124.604 121.223 0.052 0.000 2.083 123 L HA -0.092 4.244 4.340 -0.007 0.000 0.209 123 L C 1.452 178.364 176.870 0.070 0.000 1.083 123 L CA 1.789 56.678 54.840 0.081 0.000 0.752 123 L CB -0.390 41.727 42.059 0.096 0.000 0.899 123 L HN 0.743 nan 8.230 nan 0.000 0.433 124 L N -0.307 120.936 121.223 0.034 0.000 2.012 124 L HA -0.191 4.145 4.340 -0.007 0.000 0.210 124 L C 2.859 179.739 176.870 0.017 0.000 1.073 124 L CA 2.206 57.046 54.840 0.000 0.000 0.748 124 L CB -1.551 40.506 42.059 -0.003 0.000 0.891 124 L HN 0.629 nan 8.230 nan 0.000 0.431 125 S N -1.331 114.390 115.700 0.035 0.000 2.382 125 S HA -0.221 4.245 4.470 -0.007 0.000 0.228 125 S C 1.758 176.403 174.600 0.076 0.000 1.027 125 S CA 0.918 59.146 58.200 0.048 0.000 0.991 125 S CB -0.440 62.786 63.200 0.044 0.000 0.823 125 S HN 0.537 nan 8.310 nan 0.000 0.469 126 Q N 1.260 121.113 119.800 0.087 0.000 2.083 126 Q HA 0.089 4.425 4.340 -0.007 0.000 0.198 126 Q C 2.671 178.779 176.000 0.180 0.000 0.969 126 Q CA 1.253 57.130 55.803 0.123 0.000 0.838 126 Q CB -0.521 28.282 28.738 0.108 0.000 0.900 126 Q HN 0.736 nan 8.270 nan 0.000 0.436 127 A N 1.748 124.658 122.820 0.151 0.000 1.858 127 A HA -0.207 4.109 4.320 -0.007 0.000 0.216 127 A C 2.074 179.750 177.584 0.154 0.000 1.190 127 A CA 1.332 53.461 52.037 0.152 0.000 0.617 127 A CB -0.482 18.410 19.000 -0.180 0.000 0.827 127 A HN 0.207 nan 8.150 nan 0.000 0.443 128 R N -0.553 119.994 120.500 0.078 0.000 2.103 128 R HA -0.202 4.134 4.340 -0.007 0.000 0.242 128 R C 2.029 178.417 176.300 0.147 0.000 1.142 128 R CA 1.761 57.916 56.100 0.092 0.000 0.960 128 R CB -0.566 29.767 30.300 0.056 0.000 0.858 128 R HN 0.743 nan 8.270 nan 0.000 0.439 129 D N 0.154 120.649 120.400 0.158 0.000 2.097 129 D HA -0.203 4.433 4.640 -0.007 0.000 0.195 129 D C 1.690 178.119 176.300 0.215 0.000 0.989 129 D CA 0.956 55.057 54.000 0.168 0.000 0.827 129 D CB -0.090 40.804 40.800 0.157 0.000 0.966 129 D HN 0.137 nan 8.370 nan 0.000 0.456 130 F N 0.851 120.895 119.950 0.158 0.000 2.102 130 F HA -0.098 4.425 4.527 -0.006 0.000 0.298 130 F C 1.927 177.879 175.800 0.254 0.000 1.105 130 F CA 1.027 59.154 58.000 0.212 0.000 1.239 130 F CB -0.305 38.820 39.000 0.209 0.000 0.991 130 F HN -0.008 nan 8.300 nan 0.000 0.474 131 I N 1.032 121.617 120.570 0.026 0.000 2.264 131 I HA -0.305 3.861 4.170 -0.007 0.000 0.248 131 I C 1.975 178.093 176.117 0.001 0.000 1.111 131 I CA 1.185 62.490 61.300 0.009 0.000 1.382 131 I CB -1.688 36.427 38.000 0.191 0.000 1.060 131 I HN 0.247 nan 8.210 nan 0.000 0.418 132 N N 0.615 119.351 118.700 0.060 0.000 2.188 132 N HA -0.159 4.577 4.740 -0.007 0.000 0.184 132 N C 1.848 177.322 175.510 -0.060 0.000 1.018 132 N CA 0.911 53.988 53.050 0.044 0.000 0.858 132 N CB -0.252 38.332 38.487 0.161 0.000 0.989 132 N HN 0.503 nan 8.380 nan 0.000 0.426 133 Q N -0.501 119.279 119.800 -0.032 0.000 2.050 133 Q HA -0.159 4.178 4.340 -0.007 0.000 0.202 133 Q C 1.757 177.613 176.000 -0.239 0.000 0.980 133 Q CA 1.155 56.968 55.803 0.016 0.000 0.840 133 Q CB -0.222 28.655 28.738 0.231 0.000 0.898 133 Q HN 0.407 nan 8.270 nan 0.000 0.424 134 Y N 0.098 120.016 120.300 -0.637 0.000 2.097 134 Y HA -0.314 4.232 4.550 -0.007 0.000 0.282 134 Y C 1.740 177.084 175.900 -0.927 0.000 1.152 134 Y CA 1.715 59.101 58.100 -1.190 0.000 1.136 134 Y CB -0.559 37.262 38.460 -1.066 0.000 0.975 134 Y HN 0.118 nan 8.280 nan 0.000 0.498 135 Y N -0.322 119.540 120.300 -0.729 0.000 2.333 135 Y HA -0.197 4.350 4.550 -0.006 0.000 0.290 135 Y C 2.734 178.321 175.900 -0.521 0.000 1.144 135 Y CA 1.683 59.357 58.100 -0.709 0.000 1.228 135 Y CB -0.495 37.461 38.460 -0.840 0.000 0.985 135 Y HN 0.100 nan 8.280 nan 0.000 0.542 136 S N -0.830 114.677 115.700 -0.321 0.000 2.406 136 S HA -0.181 4.285 4.470 -0.007 0.000 0.228 136 S C 2.262 176.714 174.600 -0.246 0.000 1.020 136 S CA 1.159 59.244 58.200 -0.192 0.000 0.965 136 S CB -0.514 62.629 63.200 -0.095 0.000 0.798 136 S HN 0.635 nan 8.310 nan 0.000 0.488 137 S N 2.837 118.292 115.700 -0.408 0.000 2.383 137 S HA -0.059 4.407 4.470 -0.007 0.000 0.227 137 S C 1.794 176.170 174.600 -0.374 0.000 1.026 137 S CA 1.138 59.120 58.200 -0.362 0.000 0.981 137 S CB -0.846 62.042 63.200 -0.520 0.000 0.818 137 S HN 0.727 nan 8.310 nan 0.000 0.472 138 I N -2.031 118.202 120.570 -0.562 0.000 3.684 138 I HA 0.361 4.527 4.170 -0.007 0.000 0.304 138 I C 0.176 176.144 176.117 -0.249 0.000 1.278 138 I CA -0.204 60.840 61.300 -0.425 0.000 1.272 138 I CB -0.598 37.052 38.000 -0.583 0.000 1.029 138 I HN 0.072 nan 8.210 nan 0.000 0.458 139 K N 1.599 121.873 120.400 -0.210 0.000 3.167 139 K HA -0.110 4.206 4.320 -0.007 0.000 0.272 139 K C -0.169 176.391 176.600 -0.065 0.000 1.137 139 K CA 0.336 56.557 56.287 -0.110 0.000 0.800 139 K CB -1.154 31.297 32.500 -0.082 0.000 1.253 139 K HN 0.433 nan 8.250 nan 0.000 0.497 140 R N 0.205 120.676 120.500 -0.047 0.000 2.698 140 R HA 0.106 4.442 4.340 -0.007 0.000 0.422 140 R C -0.210 176.165 176.300 0.124 0.000 1.073 140 R CA -0.260 55.873 56.100 0.055 0.000 1.054 140 R CB 1.267 31.639 30.300 0.119 0.000 1.373 140 R HN 0.132 nan 8.270 nan 0.000 0.593 141 S N -0.407 115.345 115.700 0.087 0.000 2.531 141 S HA 0.377 4.843 4.470 -0.007 0.000 0.279 141 S C 1.277 175.990 174.600 0.188 0.000 1.305 141 S CA 1.244 59.566 58.200 0.203 0.000 1.058 141 S CB 0.608 63.878 63.200 0.117 0.000 0.899 141 S HN 0.744 nan 8.310 nan 0.000 0.493 142 G N 3.137 112.085 108.800 0.247 0.000 2.175 142 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.244 142 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.244 142 G C 0.254 175.122 174.900 -0.052 0.000 0.982 142 G CA 0.270 45.359 45.100 -0.019 0.000 0.641 142 G HN 1.497 nan 8.290 nan 0.000 0.527 143 S N -0.447 115.245 115.700 -0.012 0.000 2.608 143 S HA 0.500 4.966 4.470 -0.007 0.000 0.261 143 S C 1.237 175.784 174.600 -0.088 0.000 1.314 143 S CA 0.790 58.968 58.200 -0.037 0.000 0.992 143 S CB 1.584 64.781 63.200 -0.005 0.000 0.935 143 S HN 0.416 nan 8.310 nan 0.000 0.564 144 Q N 1.088 120.850 119.800 -0.065 0.000 2.124 144 Q HA 0.002 4.338 4.340 -0.007 0.000 0.202 144 Q C 2.205 178.152 176.000 -0.088 0.000 0.977 144 Q CA 2.105 57.867 55.803 -0.069 0.000 0.850 144 Q CB -1.101 27.615 28.738 -0.037 0.000 0.901 144 Q HN 0.912 nan 8.270 nan 0.000 0.429 145 A N -0.447 122.326 122.820 -0.078 0.000 1.865 145 A HA -0.273 4.043 4.320 -0.007 0.000 0.217 145 A C 2.058 179.447 177.584 -0.325 0.000 1.191 145 A CA 1.888 53.876 52.037 -0.082 0.000 0.623 145 A CB -1.216 17.820 19.000 0.060 0.000 0.826 145 A HN 0.740 nan 8.150 nan 0.000 0.444 146 H N -0.987 117.608 119.070 -0.791 0.000 2.290 146 H HA -0.218 4.335 4.556 -0.006 0.000 0.298 146 H C 2.217 177.238 175.328 -0.512 0.000 1.087 146 H CA 1.771 57.098 56.048 -1.202 0.000 1.291 146 H CB 0.058 29.320 29.762 -0.833 0.000 1.369 146 H HN 0.531 nan 8.280 nan 0.000 0.492 147 E N 0.395 120.436 120.200 -0.264 0.000 2.085 147 E HA -0.219 4.127 4.350 -0.007 0.000 0.194 147 E C 2.429 178.960 176.600 -0.115 0.000 0.994 147 E CA 1.480 57.753 56.400 -0.211 0.000 0.801 147 E CB -0.255 29.341 29.700 -0.175 0.000 0.743 147 E HN 0.478 nan 8.360 nan 0.000 0.453 148 Q N 0.353 120.101 119.800 -0.088 0.000 2.050 148 Q HA -0.218 4.118 4.340 -0.007 0.000 0.202 148 Q C 2.247 178.244 176.000 -0.006 0.000 0.980 148 Q CA 1.859 57.641 55.803 -0.035 0.000 0.840 148 Q CB -0.276 28.454 28.738 -0.013 0.000 0.898 148 Q HN 0.096 nan 8.270 nan 0.000 0.424 149 R N 0.512 121.018 120.500 0.010 0.000 2.105 149 R HA -0.050 4.287 4.340 -0.007 0.000 0.239 149 R C 2.457 178.793 176.300 0.060 0.000 1.135 149 R CA 1.290 57.441 56.100 0.086 0.000 0.967 149 R CB -0.819 29.609 30.300 0.214 0.000 0.861 149 R HN 0.373 nan 8.270 nan 0.000 0.442 150 L N -0.034 121.208 121.223 0.031 0.000 1.994 150 L HA -0.241 4.095 4.340 -0.007 0.000 0.208 150 L C 2.541 179.396 176.870 -0.024 0.000 1.071 150 L CA 1.905 56.748 54.840 0.006 0.000 0.745 150 L CB -0.509 41.532 42.059 -0.030 0.000 0.892 150 L HN 0.330 nan 8.230 nan 0.000 0.431 151 Q N -0.586 119.197 119.800 -0.028 0.000 2.096 151 Q HA -0.274 4.062 4.340 -0.007 0.000 0.204 151 Q C 2.052 178.046 176.000 -0.011 0.000 0.982 151 Q CA 1.717 57.505 55.803 -0.025 0.000 0.850 151 Q CB -0.121 28.602 28.738 -0.025 0.000 0.901 151 Q HN 0.343 nan 8.270 nan 0.000 0.422 152 E N 0.706 120.908 120.200 0.004 0.000 2.031 152 E HA -0.158 4.188 4.350 -0.007 0.000 0.193 152 E C 1.906 178.514 176.600 0.013 0.000 0.994 152 E CA 1.307 57.721 56.400 0.023 0.000 0.800 152 E CB -0.370 29.359 29.700 0.048 0.000 0.752 152 E HN 0.112 nan 8.360 nan 0.000 0.447 153 V N 1.352 121.253 119.914 -0.022 0.000 2.282 153 V HA -0.302 3.814 4.120 -0.007 0.000 0.249 153 V C 2.277 178.293 176.094 -0.130 0.000 1.057 153 V CA 2.455 64.672 62.300 -0.138 0.000 1.032 153 V CB -0.626 31.008 31.823 -0.316 0.000 0.645 153 V HN 0.371 nan 8.190 nan 0.000 0.447 154 E N 0.112 120.259 120.200 -0.089 0.000 2.085 154 E HA -0.227 4.119 4.350 -0.007 0.000 0.194 154 E C 2.316 178.904 176.600 -0.019 0.000 0.994 154 E CA 1.344 57.710 56.400 -0.057 0.000 0.801 154 E CB -0.352 29.323 29.700 -0.041 0.000 0.743 154 E HN 0.627 nan 8.360 nan 0.000 0.453 155 A N 1.699 124.516 122.820 -0.006 0.000 1.902 155 A HA -0.239 4.077 4.320 -0.007 0.000 0.217 155 A C 1.962 179.564 177.584 0.030 0.000 1.181 155 A CA 1.464 53.509 52.037 0.012 0.000 0.623 155 A CB -0.389 18.620 19.000 0.016 0.000 0.818 155 A HN 0.181 nan 8.150 nan 0.000 0.443 156 E N -0.296 119.932 120.200 0.047 0.000 2.077 156 E HA -0.122 4.224 4.350 -0.007 0.000 0.193 156 E C 2.026 178.678 176.600 0.086 0.000 0.989 156 E CA 1.331 57.781 56.400 0.083 0.000 0.800 156 E CB -0.339 29.449 29.700 0.147 0.000 0.746 156 E HN 0.411 nan 8.360 nan 0.000 0.452 157 V N 1.622 121.581 119.914 0.074 0.000 2.295 157 V HA -0.250 3.866 4.120 -0.007 0.000 0.246 157 V C 2.383 178.504 176.094 0.046 0.000 1.049 157 V CA 1.892 64.236 62.300 0.074 0.000 1.024 157 V CB -0.730 31.117 31.823 0.041 0.000 0.648 157 V HN 0.309 nan 8.190 nan 0.000 0.447 158 A N -0.458 122.379 122.820 0.028 0.000 2.067 158 A HA 0.038 4.354 4.320 -0.007 0.000 0.219 158 A C 2.240 179.839 177.584 0.025 0.000 1.158 158 A CA 1.887 53.937 52.037 0.021 0.000 0.661 158 A CB -0.436 18.571 19.000 0.012 0.000 0.801 158 A HN 0.579 nan 8.150 nan 0.000 0.452 159 A N -1.245 121.594 122.820 0.031 0.000 2.063 159 A HA 0.194 4.510 4.320 -0.007 0.000 0.211 159 A C 2.034 179.639 177.584 0.034 0.000 1.177 159 A CA 1.829 53.884 52.037 0.031 0.000 0.759 159 A CB -0.231 18.788 19.000 0.032 0.000 0.857 159 A HN 0.755 nan 8.150 nan 0.000 0.468 160 T N -6.686 107.894 114.554 0.044 0.000 2.986 160 T HA 0.433 4.779 4.350 -0.007 0.000 0.264 160 T C 1.333 176.057 174.700 0.041 0.000 0.964 160 T CA 1.101 63.227 62.100 0.042 0.000 0.895 160 T CB 0.471 69.368 68.868 0.048 0.000 1.163 160 T HN 1.667 nan 8.240 nan 0.000 0.517 161 G N 0.303 109.132 108.800 0.048 0.000 2.176 161 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.253 161 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.253 161 G C 0.182 175.119 174.900 0.062 0.000 0.979 161 G CA 0.588 45.715 45.100 0.045 0.000 0.641 161 G HN 1.053 nan 8.290 nan 0.000 0.530 162 T N -1.413 113.194 114.554 0.088 0.000 2.648 162 T HA 0.707 5.053 4.350 -0.007 0.000 0.304 162 T C -1.578 173.254 174.700 0.219 0.000 1.312 162 T CA 0.467 62.635 62.100 0.115 0.000 1.023 162 T CB 1.401 70.272 68.868 0.006 0.000 1.612 162 T HN 1.644 nan 8.240 nan 0.000 0.487 163 Y N -0.428 119.874 120.300 0.003 0.000 2.656 163 Y HA 0.729 5.274 4.550 -0.008 0.000 0.334 163 Y C -1.305 174.610 175.900 0.026 0.000 1.179 163 Y CA -1.128 56.986 58.100 0.024 0.000 1.050 163 Y CB 1.179 39.665 38.460 0.043 0.000 1.308 163 Y HN 0.620 nan 8.280 nan 0.000 0.456 164 Q N 2.798 122.623 119.800 0.042 0.000 2.316 164 Q HA 0.509 4.845 4.340 -0.007 0.000 0.264 164 Q C -1.550 174.480 176.000 0.051 0.000 0.987 164 Q CA -0.722 55.058 55.803 -0.039 0.000 0.852 164 Q CB 1.815 30.571 28.738 0.030 0.000 1.287 164 Q HN 0.972 nan 8.270 nan 0.000 0.448 165 L N 2.985 124.202 121.223 -0.011 0.000 2.439 165 L HA 0.428 4.764 4.340 -0.007 0.000 0.261 165 L C 0.647 177.556 176.870 0.065 0.000 1.153 165 L CA -0.427 54.465 54.840 0.088 0.000 0.808 165 L CB 0.822 42.920 42.059 0.066 0.000 1.126 165 L HN 0.548 nan 8.230 nan 0.000 0.460 166 R N 0.760 121.291 120.500 0.051 0.000 2.500 166 R HA 0.087 4.423 4.340 -0.007 0.000 0.277 166 R C 0.894 177.177 176.300 -0.029 0.000 1.026 166 R CA -0.518 55.586 56.100 0.006 0.000 1.058 166 R CB 1.122 31.409 30.300 -0.022 0.000 1.078 166 R HN 0.622 nan 8.270 nan 0.000 0.509 167 E N 1.054 121.239 120.200 -0.024 0.000 2.086 167 E HA -0.268 4.078 4.350 -0.007 0.000 0.200 167 E C 1.540 178.115 176.600 -0.042 0.000 1.012 167 E CA 2.338 58.718 56.400 -0.033 0.000 0.812 167 E CB 0.100 29.790 29.700 -0.017 0.000 0.743 167 E HN 0.679 nan 8.360 nan 0.000 0.453 168 S N -0.138 115.530 115.700 -0.054 0.000 2.402 168 S HA -0.161 4.305 4.470 -0.007 0.000 0.229 168 S C 1.761 176.295 174.600 -0.110 0.000 1.021 168 S CA 1.236 59.413 58.200 -0.039 0.000 0.974 168 S CB -0.210 62.992 63.200 0.003 0.000 0.800 168 S HN 0.303 nan 8.310 nan 0.000 0.484 169 E N 0.745 120.775 120.200 -0.285 0.000 2.072 169 E HA -0.022 4.324 4.350 -0.007 0.000 0.191 169 E C 2.012 178.717 176.600 0.173 0.000 0.985 169 E CA 1.059 57.321 56.400 -0.230 0.000 0.801 169 E CB -0.292 29.315 29.700 -0.156 0.000 0.750 169 E HN 0.447 nan 8.360 nan 0.000 0.452 170 L N 0.676 121.915 121.223 0.026 0.000 2.012 170 L HA -0.186 4.150 4.340 -0.007 0.000 0.210 170 L C 2.214 179.054 176.870 -0.049 0.000 1.073 170 L CA 1.435 56.231 54.840 -0.074 0.000 0.748 170 L CB -0.352 41.615 42.059 -0.153 0.000 0.891 170 L HN -0.038 nan 8.230 nan 0.000 0.431 171 V N -0.389 119.524 119.914 -0.002 0.000 2.332 171 V HA -0.324 3.792 4.120 -0.007 0.000 0.248 171 V C 2.316 178.489 176.094 0.132 0.000 1.055 171 V CA 2.195 64.508 62.300 0.023 0.000 1.038 171 V CB -1.029 30.812 31.823 0.030 0.000 0.651 171 V HN 0.589 nan 8.190 nan 0.000 0.450 172 F N 2.063 122.068 119.950 0.091 0.000 2.113 172 F HA 0.037 4.560 4.527 -0.007 0.000 0.297 172 F C 2.178 178.111 175.800 0.223 0.000 1.103 172 F CA 1.617 59.733 58.000 0.193 0.000 1.248 172 F CB -0.932 38.243 39.000 0.293 0.000 0.999 172 F HN 0.111 nan 8.300 nan 0.000 0.475 173 G N -0.046 108.815 108.800 0.102 0.000 2.421 173 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.216 173 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.216 173 G C 1.847 176.587 174.900 -0.267 0.000 1.171 173 G CA 0.882 45.901 45.100 -0.136 0.000 0.775 173 G HN 0.635 nan 8.290 nan 0.000 0.543 174 A N 0.885 123.574 122.820 -0.218 0.000 1.908 174 A HA -0.059 4.258 4.320 -0.007 0.000 0.218 174 A C 2.302 179.851 177.584 -0.059 0.000 1.181 174 A CA 2.063 53.969 52.037 -0.217 0.000 0.627 174 A CB -0.384 18.521 19.000 -0.159 0.000 0.818 174 A HN 0.392 nan 8.150 nan 0.000 0.445 175 K N -0.848 119.570 120.400 0.031 0.000 2.148 175 K HA -0.126 4.190 4.320 -0.007 0.000 0.204 175 K C 2.230 178.924 176.600 0.156 0.000 1.050 175 K CA 1.285 57.706 56.287 0.223 0.000 0.942 175 K CB -0.092 32.579 32.500 0.286 0.000 0.724 175 K HN 0.410 nan 8.250 nan 0.000 0.446 176 Q N 0.071 119.784 119.800 -0.144 0.000 2.123 176 Q HA -0.020 4.316 4.340 -0.007 0.000 0.199 176 Q C 2.179 178.053 176.000 -0.210 0.000 0.966 176 Q CA 1.284 56.912 55.803 -0.290 0.000 0.845 176 Q CB -0.292 28.184 28.738 -0.438 0.000 0.907 176 Q HN 0.298 nan 8.270 nan 0.000 0.439 177 A N 0.575 123.249 122.820 -0.243 0.000 1.883 177 A HA -0.202 4.114 4.320 -0.007 0.000 0.217 177 A C 1.847 179.466 177.584 0.058 0.000 1.186 177 A CA 1.555 53.376 52.037 -0.360 0.000 0.624 177 A CB -0.982 17.387 19.000 -1.051 0.000 0.822 177 A HN 0.526 nan 8.150 nan 0.000 0.444 178 W N 0.815 122.164 121.300 0.081 0.000 2.378 178 W HA -0.118 4.538 4.660 -0.007 0.000 0.313 178 W C 2.389 178.905 176.519 -0.005 0.000 1.197 178 W CA 1.552 58.981 57.345 0.140 0.000 1.304 178 W CB -0.804 28.724 29.460 0.113 0.000 1.148 178 W HN 0.377 nan 8.180 nan 0.000 0.494 179 R N 0.374 120.833 120.500 -0.068 0.000 2.117 179 R HA -0.212 4.124 4.340 -0.007 0.000 0.243 179 R C 1.556 177.712 176.300 -0.240 0.000 1.143 179 R CA 1.925 57.758 56.100 -0.446 0.000 0.968 179 R CB -0.581 29.143 30.300 -0.961 0.000 0.863 179 R HN 0.111 nan 8.270 nan 0.000 0.444 180 N N 0.245 118.862 118.700 -0.140 0.000 2.467 180 N HA 0.020 4.756 4.740 -0.007 0.000 0.184 180 N C -0.317 175.182 175.510 -0.017 0.000 1.106 180 N CA 0.689 53.684 53.050 -0.092 0.000 0.892 180 N CB 0.320 38.756 38.487 -0.084 0.000 0.969 180 N HN 0.183 nan 8.380 nan 0.000 0.454 181 A N 1.937 124.794 122.820 0.061 0.000 2.489 181 A HA 0.203 4.519 4.320 -0.007 0.000 0.289 181 A C -1.279 176.332 177.584 0.045 0.000 1.216 181 A CA -0.852 51.232 52.037 0.078 0.000 0.883 181 A CB 0.242 19.335 19.000 0.154 0.000 1.110 181 A HN 0.033 nan 8.150 nan 0.000 0.523 182 P HA -0.096 nan 4.420 nan 0.000 0.220 182 P C 1.077 178.360 177.300 -0.027 0.000 1.148 182 P CA 1.068 64.157 63.100 -0.018 0.000 0.803 182 P CB 0.166 31.847 31.700 -0.032 0.000 0.782 183 R N -1.973 118.475 120.500 -0.087 0.000 2.310 183 R HA 0.140 4.476 4.340 -0.007 0.000 0.202 183 R C 0.192 176.505 176.300 0.022 0.000 0.933 183 R CA -0.112 55.933 56.100 -0.091 0.000 1.054 183 R CB -0.529 29.522 30.300 -0.416 0.000 0.985 183 R HN 0.187 nan 8.270 nan 0.000 0.489 184 C N 0.339 119.652 119.300 0.022 0.000 2.255 184 C HA 0.246 4.702 4.460 -0.007 0.000 0.326 184 C C 1.829 176.797 174.990 -0.037 0.000 1.258 184 C CA -0.710 58.346 59.018 0.063 0.000 1.676 184 C CB 0.655 28.515 27.740 0.200 0.000 2.314 184 C HN 0.287 nan 8.230 nan 0.000 0.509 185 V N 5.869 125.717 119.914 -0.110 0.000 3.306 185 V HA 0.207 4.323 4.120 -0.007 0.000 0.264 185 V C 1.795 177.923 176.094 0.056 0.000 1.149 185 V CA 2.084 64.230 62.300 -0.256 0.000 1.143 185 V CB -0.082 31.599 31.823 -0.236 0.000 0.767 185 V HN 1.075 nan 8.190 nan 0.000 0.476 186 G N -0.678 108.195 108.800 0.122 0.000 3.448 186 G HA2 0.049 4.005 3.960 -0.007 0.000 0.261 186 G HA3 0.049 4.005 3.960 -0.007 0.000 0.261 186 G C 1.222 176.220 174.900 0.162 0.000 1.173 186 G CA -0.344 44.850 45.100 0.156 0.000 0.835 186 G HN 0.422 nan 8.290 nan 0.000 0.534 187 R N -0.204 120.314 120.500 0.030 0.000 2.328 187 R HA 0.144 4.480 4.340 -0.007 0.000 0.207 187 R C 1.963 177.844 176.300 -0.699 0.000 1.056 187 R CA 0.139 55.958 56.100 -0.468 0.000 1.016 187 R CB -0.110 29.921 30.300 -0.448 0.000 0.872 187 R HN 0.448 nan 8.270 nan 0.000 0.471 188 I N 0.792 121.130 120.570 -0.387 0.000 2.756 188 I HA -0.219 3.947 4.170 -0.007 0.000 0.262 188 I C 1.222 177.223 176.117 -0.193 0.000 1.225 188 I CA 1.195 62.375 61.300 -0.200 0.000 1.472 188 I CB 0.185 38.200 38.000 0.024 0.000 1.094 188 I HN 0.198 nan 8.210 nan 0.000 0.454 189 Q N 0.531 120.165 119.800 -0.276 0.000 2.360 189 Q HA -0.084 4.252 4.340 -0.007 0.000 0.202 189 Q C 1.612 177.203 176.000 -0.683 0.000 0.915 189 Q CA 0.244 55.883 55.803 -0.275 0.000 0.943 189 Q CB -0.130 28.623 28.738 0.025 0.000 1.064 189 Q HN 0.767 nan 8.270 nan 0.000 0.511 190 W N 0.164 120.750 121.300 -1.191 0.000 2.308 190 W HA -0.179 4.480 4.660 -0.001 0.000 0.301 190 W C 1.178 177.409 176.519 -0.480 0.000 1.220 190 W CA 1.358 57.873 57.345 -1.383 0.000 1.240 190 W CB -1.375 27.431 29.460 -1.090 0.000 1.142 190 W HN 0.087 nan 8.180 nan 0.000 0.521 191 G N 1.160 109.122 108.800 -1.397 0.000 2.534 191 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.217 191 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.217 191 G C 1.107 175.738 174.900 -0.448 0.000 1.128 191 G CA 0.063 44.474 45.100 -1.147 0.000 0.784 191 G HN 0.262 nan 8.290 nan 0.000 0.542 192 K N 0.238 120.476 120.400 -0.270 0.000 2.997 192 K HA 0.365 4.681 4.320 -0.007 0.000 0.249 192 K C -0.975 175.689 176.600 0.106 0.000 1.284 192 K CA -0.466 55.789 56.287 -0.052 0.000 1.245 192 K CB 0.518 33.018 32.500 0.000 0.000 1.670 192 K HN 0.141 nan 8.250 nan 0.000 0.385 193 L N 0.954 122.241 121.223 0.107 0.000 2.317 193 L HA 0.324 4.660 4.340 -0.007 0.000 0.281 193 L C -0.823 176.039 176.870 -0.014 0.000 1.024 193 L CA -0.476 54.461 54.840 0.162 0.000 0.810 193 L CB 1.605 43.849 42.059 0.309 0.000 1.240 193 L HN 0.077 nan 8.230 nan 0.000 0.427 194 Q N 3.455 123.183 119.800 -0.119 0.000 2.398 194 Q HA 0.453 4.789 4.340 -0.007 0.000 0.251 194 Q C -1.537 174.013 176.000 -0.750 0.000 0.999 194 Q CA -0.324 55.236 55.803 -0.405 0.000 0.874 194 Q CB 0.957 29.445 28.738 -0.417 0.000 1.215 194 Q HN 0.533 nan 8.270 nan 0.000 0.470 195 V N 5.385 124.959 119.914 -0.566 0.000 2.461 195 V HA 0.398 4.514 4.120 -0.007 0.000 0.275 195 V C -0.446 175.303 176.094 -0.575 0.000 1.047 195 V CA -0.403 61.601 62.300 -0.493 0.000 0.955 195 V CB 0.200 31.878 31.823 -0.242 0.000 0.988 195 V HN 0.553 nan 8.190 nan 0.000 0.471 196 F N 2.416 122.240 119.950 -0.211 0.000 2.426 196 F HA 0.378 4.901 4.527 -0.007 0.000 0.348 196 F C 0.375 176.000 175.800 -0.292 0.000 1.124 196 F CA -1.540 56.322 58.000 -0.231 0.000 1.008 196 F CB 1.134 39.997 39.000 -0.228 0.000 1.139 196 F HN 0.432 nan 8.300 nan 0.000 0.452 197 D N 3.027 123.395 120.400 -0.053 0.000 2.352 197 D HA 0.370 5.006 4.640 -0.007 0.000 0.245 197 D C 0.176 176.306 176.300 -0.283 0.000 1.224 197 D CA 0.222 54.120 54.000 -0.169 0.000 0.879 197 D CB 1.089 41.837 40.800 -0.086 0.000 1.057 197 D HN 0.633 nan 8.370 nan 0.000 0.491 198 A N 4.414 126.880 122.820 -0.591 0.000 2.637 198 A HA 0.170 4.486 4.320 -0.007 0.000 0.293 198 A C 1.564 178.830 177.584 -0.530 0.000 1.216 198 A CA -0.388 51.040 52.037 -1.014 0.000 0.956 198 A CB 0.105 17.887 19.000 -2.030 0.000 1.174 198 A HN 0.487 nan 8.150 nan 0.000 0.525 199 R N 0.748 121.086 120.500 -0.270 0.000 2.316 199 R HA -0.059 4.277 4.340 -0.007 0.000 0.202 199 R C 0.656 176.930 176.300 -0.042 0.000 1.029 199 R CA 1.246 57.275 56.100 -0.119 0.000 1.018 199 R CB 0.071 30.350 30.300 -0.035 0.000 0.888 199 R HN 0.633 nan 8.270 nan 0.000 0.471 200 D N -1.039 119.360 120.400 -0.002 0.000 2.340 200 D HA -0.035 4.601 4.640 -0.007 0.000 0.217 200 D C 0.006 176.382 176.300 0.127 0.000 1.081 200 D CA -0.348 53.696 54.000 0.073 0.000 0.842 200 D CB -0.630 40.225 40.800 0.092 0.000 0.934 200 D HN -0.009 nan 8.370 nan 0.000 0.511 201 C N 1.277 120.633 119.300 0.094 0.000 2.611 201 C HA 0.199 4.655 4.460 -0.007 0.000 0.416 201 C C 1.583 176.754 174.990 0.302 0.000 1.366 201 C CA -0.164 58.966 59.018 0.187 0.000 1.761 201 C CB -0.398 27.371 27.740 0.048 0.000 2.619 201 C HN 0.368 nan 8.230 nan 0.000 0.606 202 R N 2.436 123.145 120.500 0.348 0.000 2.369 202 R HA 0.201 4.537 4.340 -0.007 0.000 0.210 202 R C 0.429 176.903 176.300 0.291 0.000 0.881 202 R CA 0.331 56.629 56.100 0.329 0.000 1.031 202 R CB 0.103 30.520 30.300 0.196 0.000 1.184 202 R HN 0.762 nan 8.270 nan 0.000 0.581 203 S N -1.092 114.782 115.700 0.291 0.000 2.685 203 S HA 0.630 5.096 4.470 -0.007 0.000 0.282 203 S C 0.559 175.290 174.600 0.220 0.000 1.159 203 S CA -0.448 57.870 58.200 0.196 0.000 0.833 203 S CB 1.791 65.081 63.200 0.149 0.000 1.151 203 S HN 0.008 nan 8.310 nan 0.000 0.485 204 A N 0.215 123.133 122.820 0.163 0.000 1.968 204 A HA -0.015 4.301 4.320 -0.007 0.000 0.217 204 A C 2.118 179.736 177.584 0.057 0.000 1.169 204 A CA 1.907 54.039 52.037 0.158 0.000 0.638 204 A CB -1.122 18.038 19.000 0.267 0.000 0.812 204 A HN 0.815 nan 8.150 nan 0.000 0.446 205 Q N 0.489 120.404 119.800 0.192 0.000 2.020 205 Q HA -0.191 4.145 4.340 -0.007 0.000 0.202 205 Q C 1.794 177.824 176.000 0.050 0.000 0.982 205 Q CA 2.413 58.304 55.803 0.147 0.000 0.838 205 Q CB -0.393 28.479 28.738 0.224 0.000 0.899 205 Q HN 0.743 nan 8.270 nan 0.000 0.423 206 E N -0.470 119.796 120.200 0.109 0.000 2.106 206 E HA -0.171 4.175 4.350 -0.007 0.000 0.192 206 E C 1.973 178.693 176.600 0.200 0.000 0.984 206 E CA 1.075 57.550 56.400 0.125 0.000 0.806 206 E CB -0.200 29.616 29.700 0.192 0.000 0.750 206 E HN 0.447 nan 8.360 nan 0.000 0.458 207 M N 0.245 119.936 119.600 0.152 0.000 2.117 207 M HA -0.187 4.289 4.480 -0.007 0.000 0.262 207 M C 2.092 178.392 176.300 -0.001 0.000 1.065 207 M CA 1.384 56.705 55.300 0.033 0.000 1.114 207 M CB -0.090 32.394 32.600 -0.195 0.000 1.361 207 M HN 0.116 nan 8.290 nan 0.000 0.408 208 F N 0.709 120.441 119.950 -0.363 0.000 2.171 208 F HA -0.182 4.342 4.527 -0.005 0.000 0.300 208 F C 2.026 177.718 175.800 -0.179 0.000 1.090 208 F CA 2.042 59.763 58.000 -0.465 0.000 1.293 208 F CB -0.887 37.441 39.000 -1.118 0.000 1.013 208 F HN 0.110 nan 8.300 nan 0.000 0.486 209 T N -0.405 113.971 114.554 -0.297 0.000 2.674 209 T HA -0.241 4.105 4.350 -0.007 0.000 0.265 209 T C 1.711 176.276 174.700 -0.225 0.000 1.039 209 T CA 1.984 63.886 62.100 -0.329 0.000 1.150 209 T CB -0.778 67.960 68.868 -0.216 0.000 0.864 209 T HN 0.303 nan 8.240 nan 0.000 0.427 210 Y N 0.880 121.133 120.300 -0.078 0.000 2.207 210 Y HA -0.034 4.512 4.550 -0.008 0.000 0.287 210 Y C 2.185 178.088 175.900 0.006 0.000 1.156 210 Y CA 0.588 58.681 58.100 -0.012 0.000 1.182 210 Y CB -0.557 37.995 38.460 0.154 0.000 0.979 210 Y HN 0.204 nan 8.280 nan 0.000 0.521 211 I N -1.533 119.138 120.570 0.168 0.000 2.163 211 I HA -0.354 3.812 4.170 -0.007 0.000 0.240 211 I C 2.293 178.374 176.117 -0.060 0.000 1.081 211 I CA 1.117 62.456 61.300 0.065 0.000 1.353 211 I CB -0.509 37.490 38.000 -0.000 0.000 1.054 211 I HN 0.236 nan 8.210 nan 0.000 0.407 212 C N 0.763 119.885 119.300 -0.297 0.000 2.413 212 C HA -0.146 4.310 4.460 -0.007 0.000 0.277 212 C C 2.577 177.494 174.990 -0.122 0.000 1.265 212 C CA 0.862 59.713 59.018 -0.278 0.000 1.752 212 C CB -1.522 25.923 27.740 -0.491 0.000 1.998 212 C HN 0.551 nan 8.230 nan 0.000 0.489 213 N N -0.067 118.564 118.700 -0.116 0.000 2.142 213 N HA -0.118 4.618 4.740 -0.007 0.000 0.186 213 N C 1.434 176.933 175.510 -0.019 0.000 1.023 213 N CA 1.375 54.364 53.050 -0.102 0.000 0.852 213 N CB -0.807 37.569 38.487 -0.184 0.000 0.998 213 N HN 0.750 nan 8.380 nan 0.000 0.424 214 H N 0.560 119.604 119.070 -0.043 0.000 2.290 214 H HA 0.035 4.588 4.556 -0.005 0.000 0.298 214 H C 2.027 177.428 175.328 0.122 0.000 1.087 214 H CA 1.670 57.772 56.048 0.090 0.000 1.291 214 H CB -0.115 29.724 29.762 0.127 0.000 1.369 214 H HN 0.093 nan 8.280 nan 0.000 0.492 215 I N 0.542 121.281 120.570 0.281 0.000 2.208 215 I HA -0.286 3.880 4.170 -0.007 0.000 0.245 215 I C 2.401 178.591 176.117 0.123 0.000 1.097 215 I CA 1.503 62.910 61.300 0.179 0.000 1.363 215 I CB -0.238 37.797 38.000 0.057 0.000 1.051 215 I HN 0.327 nan 8.210 nan 0.000 0.413 216 K N -0.155 120.293 120.400 0.080 0.000 2.001 216 K HA -0.213 4.103 4.320 -0.007 0.000 0.208 216 K C 2.233 178.872 176.600 0.064 0.000 1.048 216 K CA 1.638 57.953 56.287 0.048 0.000 0.932 216 K CB -0.411 32.096 32.500 0.012 0.000 0.715 216 K HN 0.213 nan 8.250 nan 0.000 0.437 217 Y N 1.512 121.805 120.300 -0.013 0.000 2.097 217 Y HA -0.296 4.249 4.550 -0.009 0.000 0.282 217 Y C 2.178 178.116 175.900 0.062 0.000 1.152 217 Y CA 1.709 59.818 58.100 0.014 0.000 1.136 217 Y CB -0.450 38.011 38.460 0.002 0.000 0.975 217 Y HN 0.061 nan 8.280 nan 0.000 0.498 218 A N -0.462 122.425 122.820 0.112 0.000 1.858 218 A HA -0.184 4.132 4.320 -0.007 0.000 0.216 218 A C 2.230 179.832 177.584 0.029 0.000 1.190 218 A CA 2.429 54.509 52.037 0.071 0.000 0.617 218 A CB -1.449 17.684 19.000 0.222 0.000 0.827 218 A HN 0.534 nan 8.150 nan 0.000 0.443 219 T N -0.007 114.583 114.554 0.061 0.000 2.684 219 T HA -0.178 4.168 4.350 -0.007 0.000 0.267 219 T C 1.154 175.848 174.700 -0.009 0.000 1.036 219 T CA 1.511 63.639 62.100 0.047 0.000 1.148 219 T CB -0.514 68.385 68.868 0.052 0.000 0.863 219 T HN 0.680 nan 8.240 nan 0.000 0.436 220 N N 0.946 119.615 118.700 -0.052 0.000 2.708 220 N HA -0.268 4.468 4.740 -0.007 0.000 0.251 220 N C 0.003 175.479 175.510 -0.056 0.000 1.017 220 N CA 0.750 53.749 53.050 -0.085 0.000 0.742 220 N CB -1.342 37.053 38.487 -0.153 0.000 0.943 220 N HN 0.543 nan 8.380 nan 0.000 0.539 221 R N -2.491 117.990 120.500 -0.033 0.000 3.863 221 R HA -0.215 4.121 4.340 -0.007 0.000 0.313 221 R C 1.236 177.515 176.300 -0.035 0.000 1.202 221 R CA 1.316 57.398 56.100 -0.030 0.000 0.852 221 R CB -1.835 28.445 30.300 -0.033 0.000 1.292 221 R HN 1.002 nan 8.270 nan 0.000 0.519 222 G N -0.553 108.230 108.800 -0.028 0.000 2.253 222 G HA2 -0.279 3.678 3.960 -0.007 0.000 0.209 222 G HA3 -0.279 3.678 3.960 -0.007 0.000 0.209 222 G C -0.142 174.728 174.900 -0.050 0.000 0.997 222 G CA 0.002 45.083 45.100 -0.032 0.000 0.640 222 G HN 0.296 nan 8.290 nan 0.000 0.496 223 N N 1.624 120.284 118.700 -0.068 0.000 3.234 223 N HA 0.422 5.158 4.740 -0.007 0.000 0.272 223 N C 0.694 176.148 175.510 -0.094 0.000 1.254 223 N CA -0.302 52.685 53.050 -0.103 0.000 1.087 223 N CB -0.428 37.998 38.487 -0.101 0.000 1.356 223 N HN 0.435 nan 8.380 nan 0.000 0.511 224 L N 1.905 123.094 121.223 -0.055 0.000 2.543 224 L HA 0.040 4.376 4.340 -0.007 0.000 0.285 224 L C 0.788 177.727 176.870 0.114 0.000 1.236 224 L CA 0.495 55.369 54.840 0.057 0.000 0.871 224 L CB 0.297 42.477 42.059 0.201 0.000 1.121 224 L HN 0.203 nan 8.230 nan 0.000 0.501 225 R N 1.464 122.046 120.500 0.137 0.000 2.575 225 R HA 0.350 4.686 4.340 -0.007 0.000 0.293 225 R C -0.657 175.789 176.300 0.243 0.000 0.983 225 R CA -0.698 55.511 56.100 0.181 0.000 0.887 225 R CB 1.921 32.172 30.300 -0.082 0.000 1.184 225 R HN 0.706 nan 8.270 nan 0.000 0.445 226 S N 1.183 117.048 115.700 0.276 0.000 2.549 226 S HA 0.657 5.123 4.470 -0.007 0.000 0.279 226 S C 0.006 174.656 174.600 0.084 0.000 1.321 226 S CA -0.563 57.697 58.200 0.101 0.000 1.054 226 S CB 1.511 64.688 63.200 -0.038 0.000 0.899 226 S HN 0.756 nan 8.310 nan 0.000 0.497 227 A N 2.332 125.158 122.820 0.010 0.000 2.599 227 A HA 0.838 5.154 4.320 -0.007 0.000 0.290 227 A C -1.191 176.394 177.584 0.002 0.000 1.101 227 A CA -0.884 51.074 52.037 -0.131 0.000 0.674 227 A CB 1.233 20.097 19.000 -0.228 0.000 1.277 227 A HN 1.206 nan 8.150 nan 0.000 0.419 228 I N 0.032 120.563 120.570 -0.065 0.000 2.752 228 I HA 0.641 4.807 4.170 -0.007 0.000 0.295 228 I C -1.373 174.796 176.117 0.086 0.000 1.219 228 I CA -0.187 61.220 61.300 0.179 0.000 1.030 228 I CB 2.449 40.514 38.000 0.109 0.000 1.259 228 I HN 0.587 nan 8.210 nan 0.000 0.423 229 T N 6.256 120.913 114.554 0.172 0.000 2.809 229 T HA 0.398 4.744 4.350 -0.007 0.000 0.296 229 T C -0.643 173.825 174.700 -0.387 0.000 1.015 229 T CA -0.342 61.700 62.100 -0.095 0.000 0.954 229 T CB 1.304 70.135 68.868 -0.062 0.000 0.950 229 T HN 0.279 nan 8.240 nan 0.000 0.450 230 V N 5.268 124.905 119.914 -0.462 0.000 2.368 230 V HA 0.422 4.538 4.120 -0.007 0.000 0.266 230 V C -0.193 175.569 176.094 -0.553 0.000 1.045 230 V CA -0.661 61.377 62.300 -0.436 0.000 0.899 230 V CB -0.547 30.989 31.823 -0.478 0.000 1.006 230 V HN 0.688 nan 8.190 nan 0.000 0.470 231 F N 5.376 125.228 119.950 -0.164 0.000 2.375 231 F HA 0.512 5.036 4.527 -0.004 0.000 0.317 231 F C -1.774 173.922 175.800 -0.173 0.000 1.124 231 F CA -2.503 55.304 58.000 -0.322 0.000 1.050 231 F CB 0.200 38.947 39.000 -0.422 0.000 1.314 231 F HN 0.287 nan 8.300 nan 0.000 0.511 232 P HA -0.001 nan 4.420 nan 0.000 0.266 232 P C -1.010 176.344 177.300 0.089 0.000 1.193 232 P CA -0.150 62.946 63.100 -0.007 0.000 0.770 232 P CB 0.242 31.938 31.700 -0.008 0.000 0.836 233 Q N 2.444 122.198 119.800 -0.077 0.000 2.651 233 Q HA 0.102 4.438 4.340 -0.007 0.000 0.224 233 Q C 0.133 176.010 176.000 -0.205 0.000 1.094 233 Q CA -0.486 55.032 55.803 -0.476 0.000 1.018 233 Q CB 0.491 28.745 28.738 -0.806 0.000 1.292 233 Q HN 0.286 nan 8.270 nan 0.000 0.588 234 R N 0.002 120.346 120.500 -0.261 0.000 2.442 234 R HA 0.250 4.586 4.340 -0.007 0.000 0.291 234 R C -1.420 174.814 176.300 -0.109 0.000 1.069 234 R CA -0.232 55.797 56.100 -0.118 0.000 1.022 234 R CB 0.495 30.723 30.300 -0.121 0.000 0.976 234 R HN 0.673 nan 8.270 nan 0.000 0.443 235 C N 6.389 125.662 119.300 -0.045 0.000 2.455 235 C HA 0.434 4.890 4.460 -0.007 0.000 0.320 235 C C -2.261 172.717 174.990 -0.020 0.000 1.226 235 C CA -1.829 57.169 59.018 -0.033 0.000 1.569 235 C CB 1.514 29.252 27.740 -0.004 0.000 2.200 235 C HN 0.755 nan 8.230 nan 0.000 0.491 236 P HA 0.067 nan 4.420 nan 0.000 0.255 236 P C 0.613 177.913 177.300 -0.001 0.000 1.141 236 P CA 1.872 64.968 63.100 -0.007 0.000 0.767 236 P CB 0.024 31.723 31.700 -0.001 0.000 0.726 237 G N 2.500 111.299 108.800 -0.001 0.000 2.338 237 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.296 237 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.296 237 G C 0.025 174.926 174.900 0.001 0.000 1.040 237 G CA 0.073 45.173 45.100 0.001 0.000 1.004 237 G HN 0.771 nan 8.290 nan 0.000 0.509 238 R N -0.795 119.704 120.500 -0.002 0.000 2.579 238 R HA 0.516 4.852 4.340 -0.007 0.000 0.260 238 R C 0.654 176.948 176.300 -0.010 0.000 1.103 238 R CA -0.203 55.894 56.100 -0.004 0.000 0.942 238 R CB 0.786 31.090 30.300 0.006 0.000 1.251 238 R HN 0.635 nan 8.270 nan 0.000 0.450 239 G N 1.624 110.409 108.800 -0.025 0.000 2.636 239 G HA2 0.117 4.073 3.960 -0.007 0.000 0.246 239 G HA3 0.117 4.073 3.960 -0.007 0.000 0.246 239 G C -0.482 174.397 174.900 -0.036 0.000 1.216 239 G CA -0.298 44.784 45.100 -0.030 0.000 0.854 239 G HN 0.569 nan 8.290 nan 0.000 0.572 240 D N -0.714 119.679 120.400 -0.011 0.000 2.340 240 D HA 0.329 4.965 4.640 -0.007 0.000 0.251 240 D C -0.546 175.758 176.300 0.006 0.000 1.080 240 D CA 0.057 54.082 54.000 0.040 0.000 0.971 240 D CB 1.382 42.222 40.800 0.067 0.000 1.137 240 D HN 0.098 nan 8.370 nan 0.000 0.475 241 F N 0.997 120.975 119.950 0.047 0.000 2.404 241 F HA 0.319 4.843 4.527 -0.005 0.000 0.345 241 F C 0.884 176.717 175.800 0.054 0.000 1.110 241 F CA -0.082 57.936 58.000 0.030 0.000 1.130 241 F CB 0.785 39.795 39.000 0.017 0.000 1.129 241 F HN -0.187 nan 8.300 nan 0.000 0.500 242 R N 4.078 124.713 120.500 0.226 0.000 2.651 242 R HA 0.500 4.836 4.340 -0.007 0.000 0.278 242 R C -1.349 175.121 176.300 0.283 0.000 1.010 242 R CA -0.838 55.407 56.100 0.242 0.000 0.896 242 R CB 2.173 32.630 30.300 0.261 0.000 1.211 242 R HN 0.624 nan 8.270 nan 0.000 0.456 243 I N 2.136 122.853 120.570 0.245 0.000 2.328 243 I HA 0.173 4.339 4.170 -0.007 0.000 0.287 243 I C 0.529 176.868 176.117 0.370 0.000 1.012 243 I CA -0.462 60.981 61.300 0.239 0.000 1.195 243 I CB 1.082 39.153 38.000 0.118 0.000 1.350 243 I HN 0.516 nan 8.210 nan 0.000 0.464 244 W N 3.490 124.843 121.300 0.089 0.000 2.363 244 W HA -0.096 4.559 4.660 -0.007 0.000 0.296 244 W C 1.011 177.643 176.519 0.189 0.000 1.212 244 W CA 0.109 57.575 57.345 0.202 0.000 1.260 244 W CB -0.955 28.604 29.460 0.166 0.000 1.131 244 W HN 0.414 nan 8.180 nan 0.000 0.530 245 N N 0.009 118.873 118.700 0.273 0.000 2.453 245 N HA 0.014 4.750 4.740 -0.007 0.000 0.253 245 N C 1.359 176.937 175.510 0.113 0.000 1.252 245 N CA 0.909 54.041 53.050 0.136 0.000 0.917 245 N CB 0.603 39.111 38.487 0.034 0.000 1.117 245 N HN -0.096 nan 8.380 nan 0.000 0.442 246 S N 0.178 115.932 115.700 0.090 0.000 2.425 246 S HA 0.005 4.471 4.470 -0.007 0.000 0.225 246 S C 0.336 174.940 174.600 0.006 0.000 1.024 246 S CA 0.559 58.806 58.200 0.078 0.000 0.951 246 S CB 0.101 63.369 63.200 0.113 0.000 0.796 246 S HN 0.622 nan 8.310 nan 0.000 0.498 247 Q N -0.661 119.122 119.800 -0.028 0.000 2.456 247 Q HA 0.503 4.839 4.340 -0.007 0.000 0.283 247 Q C 0.257 176.167 176.000 -0.151 0.000 1.084 247 Q CA -0.575 55.164 55.803 -0.107 0.000 0.801 247 Q CB 1.973 30.663 28.738 -0.079 0.000 1.434 247 Q HN 0.124 nan 8.270 nan 0.000 0.419 248 L N 0.252 121.354 121.223 -0.201 0.000 2.093 248 L HA -0.010 4.326 4.340 -0.007 0.000 0.208 248 L C 0.954 177.677 176.870 -0.246 0.000 1.085 248 L CA 0.987 55.715 54.840 -0.187 0.000 0.755 248 L CB 0.105 42.050 42.059 -0.189 0.000 0.904 248 L HN 0.308 nan 8.230 nan 0.000 0.435 249 V N 0.852 120.511 119.914 -0.425 0.000 2.444 249 V HA 0.503 4.619 4.120 -0.007 0.000 0.294 249 V C -0.715 174.864 176.094 -0.859 0.000 1.022 249 V CA -0.518 61.403 62.300 -0.632 0.000 0.850 249 V CB 1.406 32.775 31.823 -0.757 0.000 0.992 249 V HN 0.141 nan 8.190 nan 0.000 0.426 250 R N 4.800 124.974 120.500 -0.542 0.000 2.698 250 R HA 0.456 4.792 4.340 -0.007 0.000 0.275 250 R C -1.848 174.312 176.300 -0.233 0.000 1.001 250 R CA -0.626 55.258 56.100 -0.360 0.000 0.896 250 R CB 2.203 32.424 30.300 -0.132 0.000 1.218 250 R HN 0.716 nan 8.270 nan 0.000 0.462 251 Y N 0.487 120.805 120.300 0.029 0.000 2.304 251 Y HA 0.376 4.922 4.550 -0.006 0.000 0.328 251 Y C 0.984 176.875 175.900 -0.015 0.000 1.123 251 Y CA -0.747 57.387 58.100 0.057 0.000 1.218 251 Y CB 1.033 39.602 38.460 0.183 0.000 1.207 251 Y HN 0.674 nan 8.280 nan 0.000 0.495 252 A N 1.893 124.764 122.820 0.085 0.000 2.466 252 A HA 0.520 4.836 4.320 -0.007 0.000 0.238 252 A C 0.673 178.043 177.584 -0.357 0.000 1.074 252 A CA 0.290 52.214 52.037 -0.187 0.000 0.774 252 A CB -0.219 18.609 19.000 -0.287 0.000 1.015 252 A HN 0.957 nan 8.150 nan 0.000 0.498 253 G N 0.595 109.176 108.800 -0.365 0.000 2.814 253 G HA2 0.530 4.486 3.960 -0.007 0.000 0.300 253 G HA3 0.530 4.486 3.960 -0.007 0.000 0.300 253 G C -1.136 173.612 174.900 -0.255 0.000 1.406 253 G CA -0.250 44.683 45.100 -0.278 0.000 1.041 253 G HN 0.491 nan 8.290 nan 0.000 0.532 254 Y N 1.416 121.740 120.300 0.039 0.000 2.404 254 Y HA 0.413 4.959 4.550 -0.006 0.000 0.344 254 Y C 1.031 176.933 175.900 0.003 0.000 0.970 254 Y CA -1.160 56.959 58.100 0.031 0.000 1.180 254 Y CB 1.038 39.513 38.460 0.025 0.000 1.138 254 Y HN 0.426 nan 8.280 nan 0.000 0.510 255 R N 3.392 123.973 120.500 0.135 0.000 2.370 255 R HA 0.115 4.451 4.340 -0.007 0.000 0.309 255 R C -0.156 176.183 176.300 0.065 0.000 1.059 255 R CA -0.294 55.847 56.100 0.068 0.000 0.981 255 R CB 0.360 30.684 30.300 0.040 0.000 0.972 255 R HN 0.594 nan 8.270 nan 0.000 0.437 256 Q N 2.108 121.935 119.800 0.045 0.000 2.317 256 Q HA -0.044 4.292 4.340 -0.007 0.000 0.229 256 Q C 0.618 176.626 176.000 0.014 0.000 0.984 256 Q CA -0.081 55.739 55.803 0.028 0.000 0.911 256 Q CB 0.985 29.737 28.738 0.023 0.000 1.217 256 Q HN 0.666 nan 8.270 nan 0.000 0.501 257 Q N 1.112 120.915 119.800 0.006 0.000 2.096 257 Q HA -0.211 4.125 4.340 -0.007 0.000 0.204 257 Q C 0.246 176.248 176.000 0.002 0.000 0.982 257 Q CA 2.121 57.925 55.803 0.001 0.000 0.850 257 Q CB 0.106 28.841 28.738 -0.005 0.000 0.901 257 Q HN 0.738 nan 8.270 nan 0.000 0.422 258 D N -1.912 118.490 120.400 0.003 0.000 2.346 258 D HA 0.105 4.741 4.640 -0.007 0.000 0.248 258 D C 0.963 177.266 176.300 0.005 0.000 1.173 258 D CA 0.722 54.724 54.000 0.003 0.000 0.878 258 D CB -0.100 40.701 40.800 0.003 0.000 0.919 258 D HN 0.457 nan 8.370 nan 0.000 0.513 259 G N -0.124 108.679 108.800 0.004 0.000 2.245 259 G HA2 -0.362 3.594 3.960 -0.007 0.000 0.264 259 G HA3 -0.362 3.594 3.960 -0.007 0.000 0.264 259 G C 0.672 175.573 174.900 0.001 0.000 0.985 259 G CA 0.608 45.709 45.100 0.002 0.000 0.625 259 G HN 0.837 nan 8.290 nan 0.000 0.536 260 S N -1.044 114.660 115.700 0.006 0.000 2.641 260 S HA 0.715 5.181 4.470 -0.007 0.000 0.261 260 S C -0.035 174.568 174.600 0.005 0.000 1.257 260 S CA 0.020 58.224 58.200 0.006 0.000 0.983 260 S CB 2.308 65.514 63.200 0.011 0.000 0.990 260 S HN 1.114 nan 8.310 nan 0.000 0.572 261 V N 1.090 121.002 119.914 -0.004 0.000 2.525 261 V HA 0.487 4.603 4.120 -0.007 0.000 0.299 261 V C -0.109 175.978 176.094 -0.012 0.000 1.034 261 V CA -0.720 61.575 62.300 -0.008 0.000 0.863 261 V CB 1.512 33.305 31.823 -0.049 0.000 0.999 261 V HN 0.927 nan 8.190 nan 0.000 0.423 262 R N 3.347 123.879 120.500 0.052 0.000 2.196 262 R HA 0.648 4.984 4.340 -0.007 0.000 0.340 262 R C 0.585 176.901 176.300 0.026 0.000 1.043 262 R CA 0.971 57.117 56.100 0.077 0.000 0.883 262 R CB 0.653 31.061 30.300 0.180 0.000 1.078 262 R HN 1.154 nan 8.270 nan 0.000 0.462 263 G N 2.920 111.652 108.800 -0.114 0.000 2.384 263 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.200 263 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.200 263 G C -1.520 173.116 174.900 -0.439 0.000 1.205 263 G CA -0.288 44.690 45.100 -0.202 0.000 1.116 263 G HN 0.592 nan 8.290 nan 0.000 0.547 264 D N 1.249 121.492 120.400 -0.262 0.000 2.329 264 D HA 0.595 5.231 4.640 -0.007 0.000 0.232 264 D C -1.261 174.960 176.300 -0.131 0.000 1.088 264 D CA -2.011 51.835 54.000 -0.256 0.000 0.835 264 D CB 1.840 42.754 40.800 0.189 0.000 1.078 264 D HN -0.028 nan 8.370 nan 0.000 0.495 265 P HA -0.012 nan 4.420 nan 0.000 0.221 265 P C 0.899 178.188 177.300 -0.018 0.000 1.150 265 P CA 0.753 63.806 63.100 -0.078 0.000 0.800 265 P CB 0.265 31.922 31.700 -0.071 0.000 0.787 266 A N -0.322 122.515 122.820 0.028 0.000 2.125 266 A HA -0.127 4.189 4.320 -0.007 0.000 0.219 266 A C 1.543 179.172 177.584 0.075 0.000 1.156 266 A CA 1.357 53.440 52.037 0.075 0.000 0.671 266 A CB -0.929 18.148 19.000 0.130 0.000 0.794 266 A HN 0.152 nan 8.150 nan 0.000 0.459 267 N N -0.533 118.196 118.700 0.049 0.000 2.234 267 N HA 0.145 4.881 4.740 -0.007 0.000 0.227 267 N C 1.044 176.548 175.510 -0.010 0.000 1.151 267 N CA 0.161 53.229 53.050 0.031 0.000 0.865 267 N CB 0.692 39.201 38.487 0.037 0.000 1.066 267 N HN 0.195 nan 8.380 nan 0.000 0.515 268 V N 0.927 120.835 119.914 -0.011 0.000 2.295 268 V HA -0.221 3.895 4.120 -0.007 0.000 0.246 268 V C 2.419 178.508 176.094 -0.008 0.000 1.049 268 V CA 1.738 64.030 62.300 -0.013 0.000 1.024 268 V CB -0.236 31.581 31.823 -0.010 0.000 0.648 268 V HN 0.372 nan 8.190 nan 0.000 0.447 269 E N -0.246 119.947 120.200 -0.011 0.000 2.031 269 E HA -0.261 4.085 4.350 -0.007 0.000 0.193 269 E C 2.186 178.709 176.600 -0.129 0.000 0.994 269 E CA 1.780 58.148 56.400 -0.053 0.000 0.800 269 E CB -0.190 29.503 29.700 -0.011 0.000 0.752 269 E HN 0.478 nan 8.360 nan 0.000 0.447 270 I N 0.895 121.401 120.570 -0.108 0.000 2.264 270 I HA -0.250 3.917 4.170 -0.007 0.000 0.248 270 I C 2.130 178.195 176.117 -0.088 0.000 1.111 270 I CA 1.675 62.894 61.300 -0.135 0.000 1.382 270 I CB -0.472 37.499 38.000 -0.048 0.000 1.060 270 I HN 0.099 nan 8.210 nan 0.000 0.418 271 T N 0.380 114.911 114.554 -0.038 0.000 2.684 271 T HA -0.211 4.135 4.350 -0.007 0.000 0.267 271 T C 1.752 176.536 174.700 0.141 0.000 1.036 271 T CA 1.995 64.123 62.100 0.046 0.000 1.148 271 T CB -0.305 68.596 68.868 0.053 0.000 0.863 271 T HN 0.493 nan 8.240 nan 0.000 0.436 272 E N 0.377 120.623 120.200 0.076 0.000 2.204 272 E HA 0.019 4.365 4.350 -0.007 0.000 0.194 272 E C 2.159 178.796 176.600 0.063 0.000 0.989 272 E CA 0.518 56.968 56.400 0.083 0.000 0.824 272 E CB -0.160 29.563 29.700 0.039 0.000 0.756 272 E HN 0.407 nan 8.360 nan 0.000 0.477 273 L N 0.049 121.268 121.223 -0.006 0.000 2.109 273 L HA -0.178 4.158 4.340 -0.007 0.000 0.207 273 L C 2.421 179.357 176.870 0.110 0.000 1.086 273 L CA 0.586 55.435 54.840 0.015 0.000 0.760 273 L CB -0.188 41.785 42.059 -0.144 0.000 0.910 273 L HN 0.313 nan 8.230 nan 0.000 0.437 274 C N -0.115 119.222 119.300 0.062 0.000 2.432 274 C HA -0.167 4.289 4.460 -0.007 0.000 0.277 274 C C 2.694 177.868 174.990 0.308 0.000 1.249 274 C CA 0.463 59.530 59.018 0.080 0.000 1.725 274 C CB -0.574 27.085 27.740 -0.134 0.000 2.028 274 C HN 0.409 nan 8.230 nan 0.000 0.477 275 I N 0.334 121.138 120.570 0.390 0.000 2.127 275 I HA -0.301 3.865 4.170 -0.007 0.000 0.241 275 I C 2.817 179.030 176.117 0.159 0.000 1.075 275 I CA 1.723 63.207 61.300 0.306 0.000 1.334 275 I CB -0.806 37.327 38.000 0.222 0.000 1.040 275 I HN 0.495 nan 8.210 nan 0.000 0.405 276 Q N 0.198 120.072 119.800 0.124 0.000 2.297 276 Q HA -0.244 4.092 4.340 -0.007 0.000 0.208 276 Q C 1.241 177.212 176.000 -0.049 0.000 0.981 276 Q CA 1.555 57.380 55.803 0.035 0.000 0.876 276 Q CB -0.008 28.753 28.738 0.038 0.000 0.921 276 Q HN 0.604 nan 8.270 nan 0.000 0.446 277 H N -2.090 116.979 119.070 -0.001 0.000 2.517 277 H HA 0.221 4.774 4.556 -0.006 0.000 0.282 277 H C 0.702 176.014 175.328 -0.026 0.000 1.023 277 H CA 0.742 56.763 56.048 -0.046 0.000 1.169 277 H CB 0.926 30.618 29.762 -0.116 0.000 1.454 277 H HN 0.438 nan 8.280 nan 0.000 0.556 278 G N -0.565 108.283 108.800 0.080 0.000 2.192 278 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.193 278 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.193 278 G C -0.145 174.826 174.900 0.119 0.000 0.999 278 G CA -0.260 44.874 45.100 0.056 0.000 0.659 278 G HN 0.318 nan 8.290 nan 0.000 0.503 279 W N 2.918 124.204 121.300 -0.022 0.000 2.266 279 W HA 0.644 5.300 4.660 -0.006 0.000 0.317 279 W C 0.115 176.632 176.519 -0.003 0.000 1.310 279 W CA 0.296 57.632 57.345 -0.015 0.000 1.207 279 W CB 0.855 30.315 29.460 0.001 0.000 1.199 279 W HN 0.024 nan 8.180 nan 0.000 0.544 280 T N 9.856 124.095 114.554 -0.526 0.000 2.738 280 T HA 0.221 4.567 4.350 -0.007 0.000 0.298 280 T C -1.887 172.091 174.700 -1.202 0.000 0.962 280 T CA -0.936 60.799 62.100 -0.608 0.000 0.972 280 T CB 0.649 69.317 68.868 -0.333 0.000 0.928 280 T HN 0.279 nan 8.240 nan 0.000 0.474 281 P HA 0.274 nan 4.420 nan 0.000 0.275 281 P C 0.468 177.367 177.300 -0.669 0.000 1.270 281 P CA -0.293 62.017 63.100 -1.316 0.000 0.791 281 P CB 0.726 32.049 31.700 -0.628 0.000 1.089 282 G N -0.289 108.280 108.800 -0.384 0.000 4.299 282 G HA2 0.004 3.960 3.960 -0.007 0.000 0.290 282 G HA3 0.004 3.960 3.960 -0.007 0.000 0.290 282 G C 0.490 175.236 174.900 -0.257 0.000 1.019 282 G CA -0.213 44.758 45.100 -0.215 0.000 0.790 282 G HN 0.769 nan 8.290 nan 0.000 0.452 283 N N -0.452 117.819 118.700 -0.715 0.000 2.685 283 N HA -0.180 4.556 4.740 -0.007 0.000 0.251 283 N C 0.415 175.889 175.510 -0.061 0.000 1.020 283 N CA 0.886 53.617 53.050 -0.530 0.000 0.762 283 N CB -1.335 36.961 38.487 -0.320 0.000 0.958 283 N HN 0.537 nan 8.380 nan 0.000 0.539 284 G N -0.865 108.068 108.800 0.222 0.000 2.597 284 G HA2 0.514 4.470 3.960 -0.007 0.000 0.317 284 G HA3 0.514 4.470 3.960 -0.007 0.000 0.317 284 G C 0.601 175.656 174.900 0.258 0.000 1.230 284 G CA -0.839 44.397 45.100 0.226 0.000 0.996 284 G HN 0.203 nan 8.290 nan 0.000 0.490 285 R N -1.048 119.498 120.500 0.076 0.000 2.210 285 R HA 0.128 4.464 4.340 -0.007 0.000 0.203 285 R C -0.076 175.913 176.300 -0.518 0.000 1.010 285 R CA 0.700 56.680 56.100 -0.200 0.000 1.008 285 R CB 0.123 30.202 30.300 -0.368 0.000 0.923 285 R HN 0.412 nan 8.270 nan 0.000 0.469 286 F N 0.815 120.709 119.950 -0.093 0.000 2.679 286 F HA 0.254 4.777 4.527 -0.007 0.000 0.354 286 F C -0.780 174.924 175.800 -0.159 0.000 1.423 286 F CA -1.101 56.563 58.000 -0.560 0.000 1.141 286 F CB 0.612 39.144 39.000 -0.781 0.000 1.168 286 F HN -0.313 nan 8.300 nan 0.000 0.530 287 D N 1.418 121.962 120.400 0.240 0.000 2.316 287 D HA 0.194 4.830 4.640 -0.007 0.000 0.245 287 D C 0.130 176.671 176.300 0.401 0.000 1.171 287 D CA 0.092 54.306 54.000 0.357 0.000 0.856 287 D CB 1.891 42.969 40.800 0.463 0.000 1.090 287 D HN -0.070 nan 8.370 nan 0.000 0.476 288 V N 4.121 124.249 119.914 0.357 0.000 2.485 288 V HA -0.031 4.085 4.120 -0.007 0.000 0.287 288 V C 1.083 177.206 176.094 0.049 0.000 1.022 288 V CA -0.211 62.206 62.300 0.195 0.000 1.067 288 V CB 0.057 31.955 31.823 0.126 0.000 0.967 288 V HN 0.384 nan 8.190 nan 0.000 0.479 289 L N 8.432 129.594 121.223 -0.101 0.000 2.467 289 L HA 0.262 4.598 4.340 -0.007 0.000 0.270 289 L C -1.556 175.090 176.870 -0.373 0.000 1.205 289 L CA -1.230 53.394 54.840 -0.360 0.000 0.828 289 L CB 0.778 42.643 42.059 -0.324 0.000 1.101 289 L HN 0.490 nan 8.230 nan 0.000 0.479 290 P HA 0.167 nan 4.420 nan 0.000 0.276 290 P C -1.014 176.128 177.300 -0.263 0.000 1.244 290 P CA -0.453 62.409 63.100 -0.397 0.000 0.801 290 P CB 0.855 32.221 31.700 -0.556 0.000 1.006 291 L N 1.536 122.693 121.223 -0.110 0.000 2.349 291 L HA 0.263 4.599 4.340 -0.007 0.000 0.275 291 L C 0.517 177.362 176.870 -0.041 0.000 1.115 291 L CA -0.780 54.044 54.840 -0.027 0.000 0.820 291 L CB 0.365 42.480 42.059 0.092 0.000 1.135 291 L HN 0.240 nan 8.230 nan 0.000 0.445 292 L N 5.149 126.339 121.223 -0.056 0.000 2.313 292 L HA 0.456 4.792 4.340 -0.007 0.000 0.273 292 L C -0.516 176.273 176.870 -0.135 0.000 1.028 292 L CA 0.039 54.767 54.840 -0.187 0.000 0.871 292 L CB 0.695 42.599 42.059 -0.257 0.000 1.242 292 L HN 0.394 nan 8.230 nan 0.000 0.434 293 L N 3.812 125.006 121.223 -0.049 0.000 2.309 293 L HA 0.570 4.906 4.340 -0.007 0.000 0.282 293 L C -0.115 176.711 176.870 -0.075 0.000 1.036 293 L CA -0.426 54.419 54.840 0.008 0.000 0.806 293 L CB 1.688 43.800 42.059 0.088 0.000 1.220 293 L HN 0.545 nan 8.230 nan 0.000 0.429 294 Q N 2.511 122.293 119.800 -0.031 0.000 2.337 294 Q HA 0.737 5.073 4.340 -0.007 0.000 0.270 294 Q C -1.509 174.440 176.000 -0.085 0.000 1.043 294 Q CA -0.613 55.158 55.803 -0.053 0.000 0.794 294 Q CB 2.360 31.135 28.738 0.060 0.000 1.281 294 Q HN 0.776 nan 8.270 nan 0.000 0.446 295 A N 4.520 127.228 122.820 -0.187 0.000 2.299 295 A HA 0.751 5.067 4.320 -0.007 0.000 0.332 295 A C -2.555 174.780 177.584 -0.416 0.000 1.131 295 A CA -1.927 49.815 52.037 -0.492 0.000 0.844 295 A CB 0.735 19.530 19.000 -0.341 0.000 1.251 295 A HN 0.638 nan 8.150 nan 0.000 0.486 296 P HA 0.058 nan 4.420 nan 0.000 0.260 296 P C -0.717 176.490 177.300 -0.155 0.000 1.185 296 P CA 0.964 63.883 63.100 -0.300 0.000 0.763 296 P CB 0.082 31.612 31.700 -0.283 0.000 0.776 297 D N -0.098 120.253 120.400 -0.082 0.000 3.012 297 D HA -0.155 4.481 4.640 -0.007 0.000 0.222 297 D C -0.112 176.167 176.300 -0.034 0.000 1.167 297 D CA 1.062 55.040 54.000 -0.038 0.000 0.854 297 D CB -0.536 40.244 40.800 -0.033 0.000 1.107 297 D HN 0.445 nan 8.370 nan 0.000 0.421 298 E N 0.146 120.316 120.200 -0.049 0.000 2.207 298 E HA 0.462 4.808 4.350 -0.007 0.000 0.270 298 E C -2.234 174.347 176.600 -0.031 0.000 0.927 298 E CA -1.902 54.471 56.400 -0.045 0.000 0.799 298 E CB 1.237 30.895 29.700 -0.070 0.000 1.172 298 E HN -0.065 nan 8.360 nan 0.000 0.404 299 P HA 0.071 nan 4.420 nan 0.000 0.267 299 P C -2.434 174.768 177.300 -0.164 0.000 1.201 299 P CA -0.662 62.410 63.100 -0.047 0.000 0.775 299 P CB -0.275 31.419 31.700 -0.010 0.000 0.854 300 P HA 0.133 nan 4.420 nan 0.000 0.269 300 P C -0.600 176.465 177.300 -0.391 0.000 1.215 300 P CA 0.290 63.039 63.100 -0.585 0.000 0.780 300 P CB 0.597 31.480 31.700 -1.361 0.000 0.898 301 E N 1.013 121.037 120.200 -0.294 0.000 2.227 301 E HA 0.424 4.770 4.350 -0.007 0.000 0.268 301 E C -0.630 175.743 176.600 -0.379 0.000 0.907 301 E CA -0.873 55.337 56.400 -0.316 0.000 0.786 301 E CB 1.424 30.924 29.700 -0.332 0.000 1.191 301 E HN 0.301 nan 8.360 nan 0.000 0.411 302 L N 2.506 123.455 121.223 -0.457 0.000 2.326 302 L HA 0.449 4.785 4.340 -0.007 0.000 0.278 302 L C -0.834 175.654 176.870 -0.637 0.000 1.092 302 L CA -0.230 54.379 54.840 -0.386 0.000 0.810 302 L CB 0.304 42.221 42.059 -0.237 0.000 1.153 302 L HN 0.429 nan 8.230 nan 0.000 0.439 303 F N 2.790 122.540 119.950 -0.333 0.000 2.574 303 F HA 0.447 4.970 4.527 -0.006 0.000 0.313 303 F C -0.450 175.099 175.800 -0.420 0.000 1.130 303 F CA -0.480 57.183 58.000 -0.562 0.000 0.936 303 F CB 1.661 40.041 39.000 -1.032 0.000 1.219 303 F HN 0.155 nan 8.300 nan 0.000 0.445 304 L N 4.587 125.713 121.223 -0.161 0.000 2.275 304 L HA 0.357 4.693 4.340 -0.007 0.000 0.288 304 L C -0.651 176.285 176.870 0.110 0.000 1.046 304 L CA -0.757 54.071 54.840 -0.020 0.000 0.805 304 L CB 0.660 42.738 42.059 0.032 0.000 1.193 304 L HN 0.364 nan 8.230 nan 0.000 0.426 305 L N 5.633 126.952 121.223 0.161 0.000 2.410 305 L HA 0.213 4.549 4.340 -0.007 0.000 0.273 305 L C -1.881 175.090 176.870 0.169 0.000 1.144 305 L CA -1.382 53.597 54.840 0.232 0.000 0.863 305 L CB 0.015 42.150 42.059 0.128 0.000 1.140 305 L HN 0.314 nan 8.230 nan 0.000 0.463 306 P HA 0.076 nan 4.420 nan 0.000 0.263 306 P C -1.759 175.596 177.300 0.091 0.000 1.195 306 P CA -0.805 62.369 63.100 0.124 0.000 0.762 306 P CB 0.223 31.992 31.700 0.115 0.000 0.799 307 P HA -0.260 nan 4.420 nan 0.000 0.219 307 P C 1.135 178.469 177.300 0.056 0.000 1.153 307 P CA 1.538 64.681 63.100 0.072 0.000 0.865 307 P CB 0.078 31.822 31.700 0.073 0.000 0.788 308 E N -0.985 119.245 120.200 0.050 0.000 2.118 308 E HA -0.137 4.209 4.350 -0.007 0.000 0.195 308 E C 1.907 178.526 176.600 0.030 0.000 0.992 308 E CA 0.971 57.393 56.400 0.036 0.000 0.804 308 E CB -0.915 28.805 29.700 0.033 0.000 0.741 308 E HN 0.278 nan 8.360 nan 0.000 0.458 309 L N -0.107 121.137 121.223 0.035 0.000 2.313 309 L HA 0.033 4.369 4.340 -0.007 0.000 0.214 309 L C 0.285 177.170 176.870 0.026 0.000 1.119 309 L CA 0.161 55.017 54.840 0.026 0.000 0.809 309 L CB 0.041 42.113 42.059 0.021 0.000 0.933 309 L HN -0.074 nan 8.230 nan 0.000 0.449 310 V N 2.340 122.272 119.914 0.031 0.000 2.322 310 V HA 0.138 4.255 4.120 -0.007 0.000 0.258 310 V C 0.082 176.201 176.094 0.041 0.000 1.074 310 V CA -0.448 61.867 62.300 0.026 0.000 0.909 310 V CB 0.988 32.824 31.823 0.022 0.000 1.090 310 V HN 0.058 nan 8.190 nan 0.000 0.486 311 L N 5.581 126.830 121.223 0.044 0.000 2.331 311 L HA 0.497 4.833 4.340 -0.007 0.000 0.278 311 L C 0.127 177.029 176.870 0.053 0.000 1.106 311 L CA 0.742 55.602 54.840 0.034 0.000 0.824 311 L CB 0.648 42.719 42.059 0.020 0.000 1.142 311 L HN 0.676 nan 8.230 nan 0.000 0.443 312 E N 3.245 123.457 120.200 0.020 0.000 2.336 312 E HA 0.596 4.942 4.350 -0.007 0.000 0.267 312 E C -1.526 175.021 176.600 -0.089 0.000 0.906 312 E CA -1.027 55.383 56.400 0.017 0.000 0.781 312 E CB 2.488 32.225 29.700 0.061 0.000 1.261 312 E HN 0.368 nan 8.360 nan 0.000 0.436 313 V N 2.971 122.797 119.914 -0.146 0.000 2.444 313 V HA 0.342 4.458 4.120 -0.007 0.000 0.294 313 V C -2.269 173.765 176.094 -0.101 0.000 1.022 313 V CA -1.867 60.288 62.300 -0.242 0.000 0.850 313 V CB 1.381 32.797 31.823 -0.677 0.000 0.992 313 V HN 0.552 nan 8.190 nan 0.000 0.426 314 P HA 0.314 nan 4.420 nan 0.000 0.279 314 P C -0.905 176.405 177.300 0.017 0.000 1.239 314 P CA -0.222 62.850 63.100 -0.046 0.000 0.789 314 P CB 1.287 32.965 31.700 -0.037 0.000 0.933 315 L N 2.939 124.206 121.223 0.072 0.000 2.307 315 L HA 0.494 4.830 4.340 -0.007 0.000 0.282 315 L C 1.065 178.065 176.870 0.216 0.000 1.051 315 L CA -0.274 54.662 54.840 0.159 0.000 0.804 315 L CB 0.803 43.016 42.059 0.257 0.000 1.197 315 L HN 0.535 nan 8.230 nan 0.000 0.431 316 E N 1.837 122.121 120.200 0.139 0.000 2.433 316 E HA 0.409 4.756 4.350 -0.007 0.000 0.278 316 E C -1.545 174.998 176.600 -0.096 0.000 0.976 316 E CA -0.924 55.553 56.400 0.128 0.000 0.793 316 E CB 2.324 32.100 29.700 0.127 0.000 1.311 316 E HN 0.522 nan 8.360 nan 0.000 0.460 317 H N 1.157 120.046 119.070 -0.301 0.000 2.569 317 H HA 0.282 4.834 4.556 -0.006 0.000 0.357 317 H C -1.857 173.159 175.328 -0.520 0.000 1.153 317 H CA -2.265 53.468 56.048 -0.524 0.000 1.193 317 H CB 2.181 31.579 29.762 -0.607 0.000 1.602 317 H HN 0.420 nan 8.280 nan 0.000 0.523 318 P HA -0.125 nan 4.420 nan 0.000 0.217 318 P C 0.980 178.141 177.300 -0.231 0.000 1.150 318 P CA 1.840 64.492 63.100 -0.746 0.000 0.832 318 P CB 0.424 31.663 31.700 -0.768 0.000 0.787 319 T N -4.091 110.494 114.554 0.052 0.000 3.026 319 T HA 0.162 4.508 4.350 -0.007 0.000 0.245 319 T C 0.849 175.535 174.700 -0.023 0.000 1.004 319 T CA -0.199 61.933 62.100 0.054 0.000 1.069 319 T CB -0.699 68.212 68.868 0.072 0.000 1.005 319 T HN -0.178 nan 8.240 nan 0.000 0.472 320 L N 3.600 124.734 121.223 -0.148 0.000 2.415 320 L HA 0.315 4.651 4.340 -0.007 0.000 0.269 320 L C 1.414 177.921 176.870 -0.604 0.000 1.244 320 L CA -0.148 54.326 54.840 -0.611 0.000 1.113 320 L CB -0.341 40.998 42.059 -1.200 0.000 1.352 320 L HN 0.192 nan 8.230 nan 0.000 0.433 321 E N 2.092 122.126 120.200 -0.277 0.000 2.284 321 E HA -0.250 4.096 4.350 -0.007 0.000 0.200 321 E C 1.603 178.168 176.600 -0.059 0.000 1.008 321 E CA 1.365 57.703 56.400 -0.103 0.000 0.829 321 E CB -0.079 29.636 29.700 0.026 0.000 0.744 321 E HN 0.804 nan 8.360 nan 0.000 0.491 322 W N -1.129 120.226 121.300 0.093 0.000 3.139 322 W HA 0.121 4.777 4.660 -0.006 0.000 0.260 322 W C 1.528 178.101 176.519 0.089 0.000 1.312 322 W CA -0.531 56.855 57.345 0.069 0.000 1.606 322 W CB -1.081 28.395 29.460 0.026 0.000 1.118 322 W HN -0.138 nan 8.180 nan 0.000 0.675 323 F N 3.066 122.732 119.950 -0.474 0.000 2.095 323 F HA -0.127 4.396 4.527 -0.006 0.000 0.298 323 F C 2.691 178.488 175.800 -0.004 0.000 1.104 323 F CA 2.952 60.781 58.000 -0.285 0.000 1.232 323 F CB -0.686 38.056 39.000 -0.429 0.000 0.987 323 F HN -0.079 nan 8.300 nan 0.000 0.475 324 A N 0.229 123.185 122.820 0.227 0.000 1.917 324 A HA -0.163 4.153 4.320 -0.007 0.000 0.219 324 A C 2.323 179.981 177.584 0.123 0.000 1.182 324 A CA 1.816 53.959 52.037 0.176 0.000 0.633 324 A CB -1.597 17.475 19.000 0.120 0.000 0.819 324 A HN 0.454 nan 8.150 nan 0.000 0.448 325 A N -1.197 121.699 122.820 0.128 0.000 2.234 325 A HA 0.076 4.392 4.320 -0.007 0.000 0.216 325 A C 1.778 179.419 177.584 0.094 0.000 1.167 325 A CA 1.333 53.439 52.037 0.115 0.000 0.698 325 A CB -0.475 18.611 19.000 0.143 0.000 0.779 325 A HN 0.406 nan 8.150 nan 0.000 0.475 326 L N -1.195 120.068 121.223 0.067 0.000 2.395 326 L HA 0.165 4.501 4.340 -0.007 0.000 0.218 326 L C 1.804 178.721 176.870 0.078 0.000 1.130 326 L CA 1.211 56.070 54.840 0.032 0.000 0.826 326 L CB -0.461 41.532 42.059 -0.110 0.000 0.941 326 L HN 0.560 nan 8.230 nan 0.000 0.451 327 G N 0.013 108.861 108.800 0.080 0.000 2.249 327 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.273 327 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.273 327 G C 0.231 175.163 174.900 0.053 0.000 1.036 327 G CA 0.186 45.334 45.100 0.080 0.000 0.824 327 G HN 0.263 nan 8.290 nan 0.000 0.504 328 L N -0.662 120.577 121.223 0.025 0.000 2.399 328 L HA 0.834 5.170 4.340 -0.007 0.000 0.266 328 L C 0.975 177.667 176.870 -0.297 0.000 1.114 328 L CA -0.733 54.059 54.840 -0.080 0.000 0.804 328 L CB 1.228 43.364 42.059 0.128 0.000 1.146 328 L HN 0.609 nan 8.230 nan 0.000 0.451 329 R N 1.194 121.308 120.500 -0.643 0.000 2.712 329 R HA 0.512 4.848 4.340 -0.007 0.000 0.272 329 R C -2.146 174.115 176.300 -0.065 0.000 1.032 329 R CA -1.028 54.857 56.100 -0.359 0.000 0.874 329 R CB 1.589 31.590 30.300 -0.497 0.000 1.256 329 R HN 0.631 nan 8.270 nan 0.000 0.468 330 W N 2.195 123.476 121.300 -0.032 0.000 3.167 330 W HA 0.353 5.009 4.660 -0.007 0.000 0.324 330 W C -1.082 175.541 176.519 0.175 0.000 1.230 330 W CA -1.084 56.333 57.345 0.120 0.000 1.184 330 W CB 1.961 31.419 29.460 -0.004 0.000 1.414 330 W HN 0.722 nan 8.180 nan 0.000 0.551 331 Y N 1.269 121.448 120.300 -0.202 0.000 2.314 331 Y HA 0.508 5.054 4.550 -0.007 0.000 0.334 331 Y C 0.799 176.884 175.900 0.309 0.000 1.266 331 Y CA 0.226 58.304 58.100 -0.036 0.000 1.391 331 Y CB 0.117 38.423 38.460 -0.257 0.000 1.306 331 Y HN 0.351 nan 8.280 nan 0.000 0.558 332 A N 1.982 125.047 122.820 0.407 0.000 1.935 332 A HA 0.072 4.388 4.320 -0.007 0.000 0.214 332 A C 0.561 178.418 177.584 0.456 0.000 1.178 332 A CA 0.383 52.676 52.037 0.425 0.000 0.640 332 A CB -0.326 18.784 19.000 0.182 0.000 0.825 332 A HN 0.669 nan 8.150 nan 0.000 0.447 333 L N 2.124 123.575 121.223 0.381 0.000 2.255 333 L HA 0.391 4.727 4.340 -0.007 0.000 0.289 333 L C -2.511 174.470 176.870 0.186 0.000 1.046 333 L CA -2.243 52.725 54.840 0.213 0.000 0.816 333 L CB 1.412 43.542 42.059 0.118 0.000 1.197 333 L HN -0.001 nan 8.230 nan 0.000 0.427 334 P HA 0.289 nan 4.420 nan 0.000 0.288 334 P C -1.369 175.828 177.300 -0.172 0.000 1.363 334 P CA -0.300 62.705 63.100 -0.158 0.000 0.837 334 P CB 1.188 32.470 31.700 -0.697 0.000 0.981 335 A N 4.664 127.378 122.820 -0.177 0.000 2.409 335 A HA 0.414 4.730 4.320 -0.007 0.000 0.300 335 A C -0.179 177.172 177.584 -0.388 0.000 1.273 335 A CA -0.686 51.172 52.037 -0.298 0.000 0.774 335 A CB 0.782 19.625 19.000 -0.262 0.000 1.144 335 A HN 0.303 nan 8.150 nan 0.000 0.472 336 V N 3.115 122.638 119.914 -0.651 0.000 2.470 336 V HA 0.246 4.362 4.120 -0.007 0.000 0.276 336 V C 1.186 176.922 176.094 -0.597 0.000 1.040 336 V CA 1.104 63.010 62.300 -0.657 0.000 1.008 336 V CB 0.966 32.249 31.823 -0.900 0.000 0.990 336 V HN 1.074 nan 8.190 nan 0.000 0.477 337 S N 1.817 117.361 115.700 -0.261 0.000 2.819 337 S HA 0.085 4.551 4.470 -0.007 0.000 0.249 337 S C 0.739 175.344 174.600 0.008 0.000 1.030 337 S CA -0.088 58.045 58.200 -0.111 0.000 1.052 337 S CB -0.153 63.003 63.200 -0.073 0.000 1.017 337 S HN 0.807 nan 8.310 nan 0.000 0.576 338 N N 0.776 119.489 118.700 0.021 0.000 2.184 338 N HA 0.284 5.020 4.740 -0.007 0.000 0.206 338 N C 0.121 175.698 175.510 0.111 0.000 1.151 338 N CA -0.293 52.802 53.050 0.074 0.000 0.878 338 N CB -0.214 38.323 38.487 0.084 0.000 1.014 338 N HN 0.347 nan 8.380 nan 0.000 0.512 339 M N 0.741 120.425 119.600 0.140 0.000 2.291 339 M HA 0.295 4.771 4.480 -0.007 0.000 0.324 339 M C -0.407 176.027 176.300 0.223 0.000 1.148 339 M CA -0.795 54.617 55.300 0.186 0.000 1.104 339 M CB 1.968 34.702 32.600 0.223 0.000 1.483 339 M HN 0.088 nan 8.290 nan 0.000 0.467 340 L N 2.845 124.173 121.223 0.176 0.000 2.309 340 L HA 0.507 4.843 4.340 -0.007 0.000 0.282 340 L C -1.216 175.745 176.870 0.151 0.000 1.036 340 L CA -0.838 54.095 54.840 0.155 0.000 0.806 340 L CB 1.189 43.293 42.059 0.076 0.000 1.220 340 L HN 0.576 nan 8.230 nan 0.000 0.429 341 L N 5.091 126.400 121.223 0.143 0.000 2.282 341 L HA 0.486 4.822 4.340 -0.007 0.000 0.288 341 L C -0.621 176.257 176.870 0.013 0.000 1.033 341 L CA 0.230 55.032 54.840 -0.063 0.000 0.807 341 L CB 1.204 43.188 42.059 -0.125 0.000 1.209 341 L HN 0.651 nan 8.230 nan 0.000 0.423 342 E N 6.743 126.864 120.200 -0.132 0.000 2.165 342 E HA 0.393 4.739 4.350 -0.007 0.000 0.266 342 E C -1.693 174.811 176.600 -0.161 0.000 0.889 342 E CA -0.402 55.950 56.400 -0.080 0.000 0.756 342 E CB 1.135 30.784 29.700 -0.085 0.000 1.131 342 E HN 0.728 nan 8.360 nan 0.000 0.411 343 I N 2.623 123.113 120.570 -0.133 0.000 2.478 343 I HA 0.271 4.437 4.170 -0.007 0.000 0.287 343 I C 0.833 176.743 176.117 -0.345 0.000 1.042 343 I CA -0.770 60.303 61.300 -0.378 0.000 1.067 343 I CB 1.984 39.690 38.000 -0.491 0.000 1.233 343 I HN 0.804 nan 8.210 nan 0.000 0.431 344 G N 4.310 112.921 108.800 -0.314 0.000 2.379 344 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.297 344 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.297 344 G C 1.037 176.028 174.900 0.151 0.000 1.004 344 G CA 0.920 46.053 45.100 0.056 0.000 0.921 344 G HN 1.522 nan 8.290 nan 0.000 0.511 345 G N -2.058 106.776 108.800 0.057 0.000 2.225 345 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.254 345 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.254 345 G C 0.530 175.425 174.900 -0.008 0.000 0.988 345 G CA 0.496 45.633 45.100 0.062 0.000 0.625 345 G HN 1.263 nan 8.290 nan 0.000 0.527 346 L N 0.638 121.813 121.223 -0.081 0.000 2.375 346 L HA 0.642 4.978 4.340 -0.007 0.000 0.271 346 L C 0.348 177.056 176.870 -0.271 0.000 1.107 346 L CA -0.424 54.261 54.840 -0.259 0.000 0.806 346 L CB 1.140 42.945 42.059 -0.423 0.000 1.146 346 L HN 0.186 nan 8.230 nan 0.000 0.447 347 E N 1.915 121.874 120.200 -0.401 0.000 2.210 347 E HA 0.400 4.746 4.350 -0.007 0.000 0.266 347 E C -1.551 174.777 176.600 -0.454 0.000 0.883 347 E CA -0.443 55.792 56.400 -0.274 0.000 0.761 347 E CB 1.919 31.533 29.700 -0.144 0.000 1.156 347 E HN 0.261 nan 8.360 nan 0.000 0.412 348 F N 3.472 123.391 119.950 -0.052 0.000 2.307 348 F HA 0.302 4.826 4.527 -0.005 0.000 0.369 348 F C -1.813 174.016 175.800 0.048 0.000 1.076 348 F CA -2.158 55.837 58.000 -0.009 0.000 1.149 348 F CB 1.245 40.220 39.000 -0.041 0.000 1.410 348 F HN 0.375 nan 8.300 nan 0.000 0.481 349 P HA -0.102 nan 4.420 nan 0.000 0.222 349 P C -0.013 177.407 177.300 0.200 0.000 1.147 349 P CA 0.858 64.045 63.100 0.146 0.000 0.790 349 P CB 0.408 32.171 31.700 0.105 0.000 0.780 350 A N -0.291 122.692 122.820 0.271 0.000 2.310 350 A HA 0.720 5.036 4.320 -0.007 0.000 0.304 350 A C -0.341 177.482 177.584 0.400 0.000 1.231 350 A CA -0.271 51.951 52.037 0.307 0.000 0.799 350 A CB 0.706 19.874 19.000 0.280 0.000 1.162 350 A HN 0.008 nan 8.150 nan 0.000 0.486 351 A N 4.183 127.206 122.820 0.338 0.000 3.208 351 A HA 0.572 4.888 4.320 -0.007 0.000 0.252 351 A C -3.075 174.676 177.584 0.278 0.000 1.225 351 A CA -0.737 51.461 52.037 0.267 0.000 0.980 351 A CB 0.256 19.378 19.000 0.205 0.000 1.414 351 A HN 0.533 nan 8.150 nan 0.000 0.721 352 P HA 0.420 nan 4.420 nan 0.000 0.266 352 P C -0.664 176.679 177.300 0.072 0.000 1.195 352 P CA 0.532 63.641 63.100 0.014 0.000 0.768 352 P CB 0.224 31.871 31.700 -0.088 0.000 0.838 353 F N -0.368 119.508 119.950 -0.123 0.000 2.629 353 F HA 0.811 5.334 4.527 -0.006 0.000 0.316 353 F C -0.619 175.087 175.800 -0.156 0.000 1.081 353 F CA -1.181 56.752 58.000 -0.112 0.000 0.954 353 F CB 1.614 40.429 39.000 -0.307 0.000 1.337 353 F HN 0.456 nan 8.300 nan 0.000 0.474 354 S N -0.311 115.431 115.700 0.069 0.000 2.567 354 S HA 0.878 5.344 4.470 -0.007 0.000 0.270 354 S C -0.888 173.656 174.600 -0.094 0.000 1.152 354 S CA -0.189 57.980 58.200 -0.052 0.000 0.835 354 S CB 1.314 64.546 63.200 0.054 0.000 1.115 354 S HN 1.591 nan 8.310 nan 0.000 0.459 355 G N -0.026 108.673 108.800 -0.169 0.000 3.324 355 G HA2 0.753 4.709 3.960 -0.007 0.000 0.188 355 G HA3 0.753 4.709 3.960 -0.007 0.000 0.188 355 G C -1.377 173.544 174.900 0.036 0.000 1.384 355 G CA -0.135 44.815 45.100 -0.251 0.000 0.841 355 G HN 1.262 nan 8.290 nan 0.000 0.758 356 W N -1.727 119.556 121.300 -0.027 0.000 3.047 356 W HA 0.809 5.464 4.660 -0.009 0.000 0.341 356 W C -1.657 174.852 176.519 -0.017 0.000 1.225 356 W CA -1.973 55.367 57.345 -0.009 0.000 1.150 356 W CB 0.446 29.950 29.460 0.074 0.000 1.470 356 W HN 0.375 nan 8.180 nan 0.000 0.578 357 Y N 2.339 122.871 120.300 0.387 0.000 2.326 357 Y HA 0.351 4.898 4.550 -0.006 0.000 0.333 357 Y C 0.766 176.772 175.900 0.176 0.000 1.240 357 Y CA -0.806 57.403 58.100 0.181 0.000 1.365 357 Y CB 0.938 39.423 38.460 0.040 0.000 1.289 357 Y HN 0.222 nan 8.280 nan 0.000 0.548 358 M N 2.324 122.113 119.600 0.315 0.000 2.227 358 M HA 0.156 4.632 4.480 -0.007 0.000 0.335 358 M C 0.996 177.312 176.300 0.027 0.000 1.053 358 M CA -0.378 55.019 55.300 0.162 0.000 0.973 358 M CB 1.720 34.390 32.600 0.115 0.000 1.623 358 M HN 0.911 nan 8.290 nan 0.000 0.434 359 S N 2.294 117.975 115.700 -0.033 0.000 2.381 359 S HA -0.226 4.240 4.470 -0.007 0.000 0.230 359 S C 1.533 176.017 174.600 -0.193 0.000 1.052 359 S CA 2.524 60.633 58.200 -0.152 0.000 1.068 359 S CB -1.430 61.721 63.200 -0.081 0.000 0.918 359 S HN 0.879 nan 8.310 nan 0.000 0.448 360 T N 0.753 115.224 114.554 -0.138 0.000 2.849 360 T HA -0.146 4.200 4.350 -0.007 0.000 0.270 360 T C 1.576 176.137 174.700 -0.232 0.000 1.066 360 T CA 1.471 63.443 62.100 -0.213 0.000 1.130 360 T CB -0.722 67.985 68.868 -0.268 0.000 0.864 360 T HN 0.646 nan 8.240 nan 0.000 0.481 361 E N 0.907 120.984 120.200 -0.205 0.000 2.118 361 E HA -0.050 4.296 4.350 -0.007 0.000 0.195 361 E C 2.095 178.449 176.600 -0.411 0.000 0.992 361 E CA 1.427 57.700 56.400 -0.212 0.000 0.804 361 E CB -0.300 29.379 29.700 -0.034 0.000 0.741 361 E HN 0.621 nan 8.360 nan 0.000 0.458 362 I N 0.097 120.302 120.570 -0.607 0.000 2.499 362 I HA -0.010 4.156 4.170 -0.007 0.000 0.243 362 I C 2.614 178.406 176.117 -0.541 0.000 1.085 362 I CA 0.748 61.531 61.300 -0.862 0.000 1.422 362 I CB -0.589 36.759 38.000 -1.087 0.000 1.165 362 I HN 0.074 nan 8.210 nan 0.000 0.440 363 G N 0.724 109.298 108.800 -0.377 0.000 2.446 363 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.217 363 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.217 363 G C 1.638 176.438 174.900 -0.167 0.000 1.168 363 G CA 1.732 46.702 45.100 -0.218 0.000 0.771 363 G HN 0.295 nan 8.290 nan 0.000 0.551 364 T N 0.313 114.750 114.554 -0.195 0.000 2.818 364 T HA 0.060 4.406 4.350 -0.007 0.000 0.246 364 T C 2.561 177.165 174.700 -0.159 0.000 1.036 364 T CA 0.614 62.614 62.100 -0.166 0.000 1.160 364 T CB -0.027 68.724 68.868 -0.195 0.000 0.869 364 T HN 0.029 nan 8.240 nan 0.000 0.419 365 R N 1.918 122.303 120.500 -0.190 0.000 2.064 365 R HA 0.108 4.444 4.340 -0.007 0.000 0.228 365 R C 2.256 178.472 176.300 -0.141 0.000 1.144 365 R CA 1.111 57.115 56.100 -0.161 0.000 0.932 365 R CB -1.290 28.908 30.300 -0.169 0.000 0.833 365 R HN 0.345 nan 8.270 nan 0.000 0.429 366 N N 0.826 119.384 118.700 -0.237 0.000 2.104 366 N HA -0.131 4.605 4.740 -0.007 0.000 0.190 366 N C 1.680 177.144 175.510 -0.077 0.000 1.024 366 N CA 1.094 53.995 53.050 -0.248 0.000 0.853 366 N CB -0.152 37.857 38.487 -0.796 0.000 1.008 366 N HN 0.056 nan 8.380 nan 0.000 0.424 367 L N -0.408 120.737 121.223 -0.130 0.000 2.298 367 L HA 0.113 4.449 4.340 -0.007 0.000 0.209 367 L C 1.897 178.812 176.870 0.075 0.000 1.084 367 L CA 0.694 55.552 54.840 0.030 0.000 0.816 367 L CB -0.432 41.620 42.059 -0.012 0.000 0.967 367 L HN 0.137 nan 8.230 nan 0.000 0.460 368 C N -1.539 117.765 119.300 0.007 0.000 2.865 368 C HA 0.184 4.640 4.460 -0.007 0.000 0.280 368 C C 0.647 175.629 174.990 -0.014 0.000 1.255 368 C CA -1.066 57.957 59.018 0.008 0.000 1.705 368 C CB -0.164 27.561 27.740 -0.024 0.000 2.080 368 C HN 0.311 nan 8.230 nan 0.000 0.591 369 D N 2.146 122.530 120.400 -0.028 0.000 2.525 369 D HA 0.054 4.690 4.640 -0.007 0.000 0.235 369 D C -1.454 174.825 176.300 -0.034 0.000 1.137 369 D CA -0.891 53.083 54.000 -0.044 0.000 0.868 369 D CB 0.521 41.303 40.800 -0.029 0.000 1.180 369 D HN 0.139 nan 8.370 nan 0.000 0.465 370 P HA -0.143 nan 4.420 nan 0.000 0.218 370 P C 0.406 177.640 177.300 -0.110 0.000 1.148 370 P CA 1.195 64.200 63.100 -0.158 0.000 0.822 370 P CB 0.199 31.706 31.700 -0.321 0.000 0.784 371 H N -1.925 117.144 119.070 -0.002 0.000 2.507 371 H HA 0.274 4.826 4.556 -0.007 0.000 0.294 371 H C 1.201 176.517 175.328 -0.019 0.000 1.064 371 H CA 0.083 56.125 56.048 -0.009 0.000 1.138 371 H CB 0.125 29.886 29.762 -0.002 0.000 1.515 371 H HN 0.014 nan 8.280 nan 0.000 0.547 372 R N -0.941 119.612 120.500 0.088 0.000 3.006 372 R HA 0.169 4.505 4.340 -0.007 0.000 0.150 372 R C 1.094 177.380 176.300 -0.024 0.000 1.285 372 R CA -0.644 55.487 56.100 0.051 0.000 0.813 372 R CB -0.796 29.567 30.300 0.104 0.000 1.582 372 R HN 0.074 nan 8.270 nan 0.000 0.441 373 Y N 1.489 121.845 120.300 0.093 0.000 2.421 373 Y HA -0.116 4.430 4.550 -0.007 0.000 0.292 373 Y C 0.669 176.613 175.900 0.073 0.000 1.136 373 Y CA 1.150 59.306 58.100 0.092 0.000 1.255 373 Y CB -0.284 38.259 38.460 0.137 0.000 0.991 373 Y HN 0.477 nan 8.280 nan 0.000 0.552 374 N N 0.457 119.251 118.700 0.157 0.000 2.688 374 N HA -0.226 4.510 4.740 -0.007 0.000 0.258 374 N C 0.188 175.775 175.510 0.128 0.000 1.016 374 N CA 0.849 53.964 53.050 0.107 0.000 0.747 374 N CB -1.350 37.182 38.487 0.075 0.000 0.895 374 N HN 0.648 nan 8.380 nan 0.000 0.543 375 I N -3.210 117.450 120.570 0.150 0.000 3.875 375 I HA 0.167 4.333 4.170 -0.007 0.000 0.329 375 I C 1.558 177.763 176.117 0.147 0.000 1.295 375 I CA -0.453 60.932 61.300 0.142 0.000 1.129 375 I CB -0.044 38.044 38.000 0.147 0.000 1.008 375 I HN 0.146 nan 8.210 nan 0.000 0.413 376 L N 0.757 122.075 121.223 0.158 0.000 1.971 376 L HA -0.171 4.165 4.340 -0.007 0.000 0.215 376 L C 2.789 179.849 176.870 0.316 0.000 1.072 376 L CA 1.639 56.608 54.840 0.215 0.000 0.758 376 L CB -0.600 41.561 42.059 0.169 0.000 0.889 376 L HN 0.358 nan 8.230 nan 0.000 0.433 377 E N 0.409 120.797 120.200 0.313 0.000 2.048 377 E HA -0.283 4.063 4.350 -0.007 0.000 0.202 377 E C 1.745 178.377 176.600 0.054 0.000 1.021 377 E CA 2.308 58.822 56.400 0.191 0.000 0.825 377 E CB -0.425 29.335 29.700 0.100 0.000 0.756 377 E HN 0.587 nan 8.360 nan 0.000 0.454 378 D N -0.017 120.413 120.400 0.050 0.000 2.123 378 D HA -0.142 4.494 4.640 -0.007 0.000 0.196 378 D C 2.091 178.383 176.300 -0.013 0.000 0.992 378 D CA 1.163 55.159 54.000 -0.006 0.000 0.833 378 D CB -0.199 40.608 40.800 0.012 0.000 0.954 378 D HN 0.024 nan 8.370 nan 0.000 0.455 379 V N 0.866 120.834 119.914 0.090 0.000 2.358 379 V HA -0.204 3.912 4.120 -0.007 0.000 0.246 379 V C 2.403 178.598 176.094 0.170 0.000 1.047 379 V CA 1.681 64.098 62.300 0.194 0.000 1.035 379 V CB -0.843 31.157 31.823 0.295 0.000 0.658 379 V HN 0.256 nan 8.190 nan 0.000 0.452 380 A N 0.043 122.968 122.820 0.174 0.000 1.865 380 A HA -0.177 4.140 4.320 -0.007 0.000 0.217 380 A C 2.415 179.981 177.584 -0.029 0.000 1.191 380 A CA 2.208 54.344 52.037 0.164 0.000 0.623 380 A CB -0.813 18.360 19.000 0.289 0.000 0.826 380 A HN 0.316 nan 8.150 nan 0.000 0.444 381 V N -0.967 118.871 119.914 -0.126 0.000 2.287 381 V HA -0.347 3.769 4.120 -0.007 0.000 0.248 381 V C 2.655 178.582 176.094 -0.279 0.000 1.053 381 V CA 2.175 64.352 62.300 -0.205 0.000 1.027 381 V CB -1.080 30.623 31.823 -0.200 0.000 0.646 381 V HN 0.714 nan 8.190 nan 0.000 0.447 382 C N -0.656 118.397 119.300 -0.412 0.000 2.435 382 C HA -0.094 4.362 4.460 -0.007 0.000 0.279 382 C C 2.709 177.231 174.990 -0.781 0.000 1.321 382 C CA 0.993 59.481 59.018 -0.884 0.000 1.752 382 C CB -0.929 25.824 27.740 -1.645 0.000 1.959 382 C HN 0.543 nan 8.230 nan 0.000 0.500 383 M N -0.271 119.177 119.600 -0.253 0.000 2.562 383 M HA -0.003 4.473 4.480 -0.007 0.000 0.257 383 M C 0.541 176.834 176.300 -0.012 0.000 1.099 383 M CA 1.046 56.396 55.300 0.083 0.000 1.099 383 M CB -0.260 32.480 32.600 0.233 0.000 1.427 383 M HN 0.248 nan 8.290 nan 0.000 0.489 384 D N 1.340 121.674 120.400 -0.110 0.000 2.737 384 D HA -0.143 4.493 4.640 -0.007 0.000 0.243 384 D C -1.071 175.201 176.300 -0.047 0.000 1.109 384 D CA 0.417 54.358 54.000 -0.098 0.000 0.702 384 D CB -1.020 39.729 40.800 -0.086 0.000 1.068 384 D HN 0.273 nan 8.370 nan 0.000 0.432 385 L N 0.023 121.222 121.223 -0.039 0.000 2.375 385 L HA 0.402 4.738 4.340 -0.007 0.000 0.268 385 L C 0.908 177.733 176.870 -0.075 0.000 1.058 385 L CA -0.951 53.892 54.840 0.005 0.000 0.803 385 L CB 0.866 42.992 42.059 0.112 0.000 1.212 385 L HN -0.009 nan 8.230 nan 0.000 0.451 386 D N 0.511 120.893 120.400 -0.030 0.000 2.398 386 D HA 0.016 4.652 4.640 -0.007 0.000 0.250 386 D C 0.892 177.065 176.300 -0.212 0.000 1.287 386 D CA 0.187 54.138 54.000 -0.081 0.000 0.992 386 D CB 0.667 41.464 40.800 -0.006 0.000 1.071 386 D HN 0.423 nan 8.370 nan 0.000 0.514 387 T N 2.942 117.210 114.554 -0.477 0.000 3.072 387 T HA -0.053 4.293 4.350 -0.007 0.000 0.266 387 T C 1.907 176.311 174.700 -0.494 0.000 1.127 387 T CA 0.448 61.944 62.100 -1.005 0.000 1.107 387 T CB 0.122 68.405 68.868 -0.976 0.000 0.910 387 T HN 0.384 nan 8.240 nan 0.000 0.513 388 R N 0.770 121.139 120.500 -0.218 0.000 2.083 388 R HA -0.029 4.307 4.340 -0.007 0.000 0.237 388 R C 1.479 177.792 176.300 0.022 0.000 1.137 388 R CA 1.107 57.159 56.100 -0.081 0.000 0.951 388 R CB -0.308 29.962 30.300 -0.051 0.000 0.851 388 R HN 0.241 nan 8.270 nan 0.000 0.434 389 T N -1.435 113.170 114.554 0.086 0.000 2.912 389 T HA 0.136 4.482 4.350 -0.007 0.000 0.288 389 T C 1.199 176.066 174.700 0.278 0.000 1.030 389 T CA -0.400 61.789 62.100 0.148 0.000 1.020 389 T CB 1.944 70.867 68.868 0.092 0.000 1.056 389 T HN 0.287 nan 8.240 nan 0.000 0.480 390 T N 0.213 114.888 114.554 0.201 0.000 2.951 390 T HA -0.055 4.291 4.350 -0.007 0.000 0.268 390 T C 1.942 176.685 174.700 0.071 0.000 1.073 390 T CA 1.384 63.565 62.100 0.135 0.000 1.134 390 T CB -0.662 68.235 68.868 0.048 0.000 0.884 390 T HN 0.638 nan 8.240 nan 0.000 0.479 391 S N 1.931 117.678 115.700 0.077 0.000 2.603 391 S HA -0.027 4.439 4.470 -0.007 0.000 0.229 391 S C 2.095 176.734 174.600 0.066 0.000 0.972 391 S CA 0.653 58.883 58.200 0.051 0.000 0.935 391 S CB -0.748 62.477 63.200 0.041 0.000 0.769 391 S HN 0.761 nan 8.310 nan 0.000 0.536 392 S N 1.802 117.575 115.700 0.121 0.000 2.496 392 S HA 0.226 4.692 4.470 -0.007 0.000 0.224 392 S C 0.928 175.597 174.600 0.116 0.000 0.996 392 S CA 0.153 58.432 58.200 0.133 0.000 0.927 392 S CB -0.914 62.401 63.200 0.192 0.000 0.774 392 S HN 0.576 nan 8.310 nan 0.000 0.524 393 L N 1.035 122.296 121.223 0.063 0.000 3.717 393 L HA -0.163 4.173 4.340 -0.007 0.000 0.411 393 L C 1.573 178.441 176.870 -0.003 0.000 1.233 393 L CA 0.594 55.413 54.840 -0.035 0.000 0.917 393 L CB -2.462 39.589 42.059 -0.014 0.000 1.902 393 L HN 0.733 nan 8.230 nan 0.000 0.894 394 W N 0.083 121.390 121.300 0.012 0.000 2.363 394 W HA -0.147 4.509 4.660 -0.006 0.000 0.296 394 W C 1.697 178.229 176.519 0.021 0.000 1.212 394 W CA 1.386 58.741 57.345 0.017 0.000 1.260 394 W CB -0.701 28.765 29.460 0.010 0.000 1.131 394 W HN 0.274 nan 8.180 nan 0.000 0.530 395 K N 0.954 120.907 120.400 -0.744 0.000 2.097 395 K HA -0.162 4.154 4.320 -0.007 0.000 0.206 395 K C 1.485 177.933 176.600 -0.252 0.000 1.049 395 K CA 2.305 58.190 56.287 -0.669 0.000 0.933 395 K CB -0.283 31.664 32.500 -0.922 0.000 0.717 395 K HN 0.073 nan 8.250 nan 0.000 0.442 396 D N 0.512 120.794 120.400 -0.196 0.000 2.149 396 D HA -0.100 4.536 4.640 -0.007 0.000 0.201 396 D C 1.611 177.900 176.300 -0.017 0.000 0.972 396 D CA 1.086 55.028 54.000 -0.095 0.000 0.835 396 D CB 0.070 40.821 40.800 -0.081 0.000 0.966 396 D HN 0.128 nan 8.370 nan 0.000 0.476 397 K N 0.706 121.122 120.400 0.026 0.000 2.025 397 K HA 0.034 4.350 4.320 -0.007 0.000 0.207 397 K C 2.218 178.883 176.600 0.108 0.000 1.049 397 K CA 1.092 57.425 56.287 0.077 0.000 0.933 397 K CB -0.155 32.410 32.500 0.109 0.000 0.714 397 K HN 0.077 nan 8.250 nan 0.000 0.438 398 A N 1.923 124.828 122.820 0.143 0.000 1.858 398 A HA -0.113 4.203 4.320 -0.007 0.000 0.216 398 A C 2.472 180.141 177.584 0.141 0.000 1.190 398 A CA 1.863 54.013 52.037 0.189 0.000 0.617 398 A CB -0.848 18.303 19.000 0.252 0.000 0.827 398 A HN 0.319 nan 8.150 nan 0.000 0.443 399 A N -0.545 122.316 122.820 0.069 0.000 1.917 399 A HA -0.104 4.212 4.320 -0.007 0.000 0.219 399 A C 2.259 179.861 177.584 0.031 0.000 1.182 399 A CA 2.099 54.152 52.037 0.027 0.000 0.633 399 A CB -1.097 17.880 19.000 -0.038 0.000 0.819 399 A HN 0.447 nan 8.150 nan 0.000 0.448 400 V N 0.109 120.046 119.914 0.038 0.000 2.343 400 V HA -0.204 3.912 4.120 -0.007 0.000 0.247 400 V C 2.559 178.695 176.094 0.070 0.000 1.051 400 V CA 2.160 64.490 62.300 0.049 0.000 1.036 400 V CB -0.705 31.153 31.823 0.057 0.000 0.654 400 V HN 0.511 nan 8.190 nan 0.000 0.451 401 E N -0.141 120.121 120.200 0.103 0.000 2.150 401 E HA -0.109 4.237 4.350 -0.007 0.000 0.193 401 E C 2.085 178.741 176.600 0.094 0.000 0.985 401 E CA 1.091 57.576 56.400 0.142 0.000 0.814 401 E CB -0.249 29.527 29.700 0.126 0.000 0.752 401 E HN 0.585 nan 8.360 nan 0.000 0.466 402 I N 1.137 121.773 120.570 0.110 0.000 2.353 402 I HA -0.210 3.956 4.170 -0.007 0.000 0.248 402 I C 2.101 178.202 176.117 -0.028 0.000 1.119 402 I CA 0.663 62.019 61.300 0.094 0.000 1.417 402 I CB -0.245 37.874 38.000 0.199 0.000 1.078 402 I HN 0.082 nan 8.210 nan 0.000 0.421 403 N N 0.522 119.208 118.700 -0.023 0.000 2.188 403 N HA -0.118 4.618 4.740 -0.007 0.000 0.184 403 N C 1.966 177.439 175.510 -0.061 0.000 1.018 403 N CA 1.077 54.096 53.050 -0.053 0.000 0.858 403 N CB 0.146 38.621 38.487 -0.020 0.000 0.989 403 N HN 0.143 nan 8.380 nan 0.000 0.426 404 V N 1.780 121.658 119.914 -0.059 0.000 2.407 404 V HA -0.204 3.912 4.120 -0.007 0.000 0.248 404 V C 2.447 178.406 176.094 -0.225 0.000 1.055 404 V CA 1.740 63.968 62.300 -0.120 0.000 1.049 404 V CB -0.697 31.053 31.823 -0.121 0.000 0.662 404 V HN 0.270 nan 8.190 nan 0.000 0.455 405 A N -0.228 122.412 122.820 -0.300 0.000 1.865 405 A HA -0.179 4.137 4.320 -0.007 0.000 0.217 405 A C 2.401 179.884 177.584 -0.169 0.000 1.191 405 A CA 2.228 54.010 52.037 -0.425 0.000 0.623 405 A CB -0.777 17.690 19.000 -0.889 0.000 0.826 405 A HN 0.318 nan 8.150 nan 0.000 0.444 406 V N 0.097 119.936 119.914 -0.125 0.000 2.233 406 V HA -0.300 3.816 4.120 -0.007 0.000 0.247 406 V C 2.612 178.682 176.094 -0.040 0.000 1.050 406 V CA 2.162 64.415 62.300 -0.078 0.000 1.010 406 V CB -0.884 30.816 31.823 -0.205 0.000 0.637 406 V HN 0.573 nan 8.190 nan 0.000 0.444 407 L N -0.481 120.702 121.223 -0.067 0.000 1.970 407 L HA -0.277 4.059 4.340 -0.007 0.000 0.212 407 L C 2.643 179.530 176.870 0.028 0.000 1.071 407 L CA 2.492 57.318 54.840 -0.024 0.000 0.751 407 L CB -0.888 41.159 42.059 -0.021 0.000 0.889 407 L HN 0.525 nan 8.230 nan 0.000 0.432 408 H N -0.712 118.302 119.070 -0.094 0.000 2.387 408 H HA -0.147 4.405 4.556 -0.006 0.000 0.299 408 H C 2.300 177.600 175.328 -0.048 0.000 1.099 408 H CA 1.897 57.884 56.048 -0.102 0.000 1.315 408 H CB 0.083 29.723 29.762 -0.204 0.000 1.380 408 H HN 0.178 nan 8.280 nan 0.000 0.513 409 S N -0.509 115.171 115.700 -0.033 0.000 2.355 409 S HA -0.129 4.337 4.470 -0.007 0.000 0.222 409 S C 1.712 176.302 174.600 -0.017 0.000 1.031 409 S CA 1.178 59.350 58.200 -0.047 0.000 0.993 409 S CB -0.416 62.845 63.200 0.100 0.000 0.859 409 S HN 0.463 nan 8.310 nan 0.000 0.453 410 Y N 2.228 122.469 120.300 -0.097 0.000 2.293 410 Y HA -0.051 4.494 4.550 -0.007 0.000 0.291 410 Y C 2.584 178.428 175.900 -0.094 0.000 1.137 410 Y CA 0.654 58.718 58.100 -0.059 0.000 1.202 410 Y CB -0.618 37.839 38.460 -0.006 0.000 0.990 410 Y HN 0.342 nan 8.280 nan 0.000 0.537 411 Q N -0.896 118.913 119.800 0.015 0.000 2.167 411 Q HA -0.159 4.177 4.340 -0.007 0.000 0.202 411 Q C 2.177 178.100 176.000 -0.127 0.000 0.970 411 Q CA 1.316 57.084 55.803 -0.057 0.000 0.855 411 Q CB -0.344 28.356 28.738 -0.064 0.000 0.911 411 Q HN 0.408 nan 8.270 nan 0.000 0.438 412 L N 0.514 121.603 121.223 -0.224 0.000 2.044 412 L HA -0.008 4.328 4.340 -0.007 0.000 0.205 412 L C 2.030 178.808 176.870 -0.153 0.000 1.075 412 L CA 1.856 56.555 54.840 -0.236 0.000 0.747 412 L CB -0.543 41.292 42.059 -0.373 0.000 0.903 412 L HN 0.080 nan 8.230 nan 0.000 0.435 413 A N -1.198 121.530 122.820 -0.154 0.000 2.239 413 A HA -0.026 4.290 4.320 -0.007 0.000 0.209 413 A C 0.945 178.460 177.584 -0.116 0.000 1.171 413 A CA 0.510 52.462 52.037 -0.141 0.000 0.768 413 A CB -0.474 18.405 19.000 -0.200 0.000 0.790 413 A HN 0.468 nan 8.150 nan 0.000 0.478 414 K N -1.593 118.748 120.400 -0.098 0.000 3.150 414 K HA -0.111 4.205 4.320 -0.007 0.000 0.267 414 K C -0.751 175.808 176.600 -0.068 0.000 1.028 414 K CA 0.858 57.099 56.287 -0.076 0.000 0.753 414 K CB -2.485 29.973 32.500 -0.070 0.000 1.288 414 K HN 0.263 nan 8.250 nan 0.000 0.473 415 V N 0.641 120.523 119.914 -0.053 0.000 2.555 415 V HA 0.317 4.433 4.120 -0.007 0.000 0.302 415 V C 0.652 176.792 176.094 0.076 0.000 1.038 415 V CA -0.865 61.428 62.300 -0.011 0.000 0.887 415 V CB 2.166 33.940 31.823 -0.082 0.000 0.991 415 V HN 0.340 nan 8.190 nan 0.000 0.434 416 T N 6.092 120.653 114.554 0.012 0.000 2.908 416 T HA 0.399 4.745 4.350 -0.007 0.000 0.301 416 T C -0.276 174.466 174.700 0.069 0.000 1.019 416 T CA 0.886 62.919 62.100 -0.110 0.000 1.152 416 T CB -0.027 68.596 68.868 -0.407 0.000 0.966 416 T HN 0.565 nan 8.240 nan 0.000 0.540 417 I N 2.671 123.249 120.570 0.013 0.000 2.828 417 I HA 0.598 4.764 4.170 -0.007 0.000 0.295 417 I C -1.565 174.608 176.117 0.093 0.000 1.459 417 I CA -0.862 60.514 61.300 0.127 0.000 1.015 417 I CB 1.828 39.869 38.000 0.069 0.000 1.345 417 I HN 0.459 nan 8.210 nan 0.000 0.449 418 V N 5.517 125.543 119.914 0.187 0.000 2.789 418 V HA 0.554 4.670 4.120 -0.007 0.000 0.311 418 V C -1.304 174.861 176.094 0.118 0.000 1.073 418 V CA -0.266 62.135 62.300 0.167 0.000 0.921 418 V CB 2.302 34.300 31.823 0.292 0.000 1.009 418 V HN 0.876 nan 8.190 nan 0.000 0.426 419 D N 3.648 124.092 120.400 0.074 0.000 2.312 419 D HA 0.234 4.870 4.640 -0.007 0.000 0.248 419 D C 1.293 177.601 176.300 0.013 0.000 1.086 419 D CA 0.057 54.080 54.000 0.039 0.000 0.948 419 D CB 0.594 41.389 40.800 -0.008 0.000 1.162 419 D HN 0.731 nan 8.370 nan 0.000 0.446 420 H N 0.557 119.565 119.070 -0.104 0.000 2.460 420 H HA -0.196 4.356 4.556 -0.007 0.000 0.297 420 H C 0.854 176.083 175.328 -0.164 0.000 1.103 420 H CA 1.512 57.458 56.048 -0.169 0.000 1.292 420 H CB -0.581 29.023 29.762 -0.264 0.000 1.376 420 H HN 0.542 nan 8.280 nan 0.000 0.531 421 H N 1.038 119.938 119.070 -0.282 0.000 2.333 421 H HA 0.147 4.699 4.556 -0.007 0.000 0.302 421 H C 2.558 177.873 175.328 -0.022 0.000 1.075 421 H CA 1.284 57.247 56.048 -0.141 0.000 1.348 421 H CB -0.277 29.366 29.762 -0.199 0.000 1.393 421 H HN 0.524 nan 8.280 nan 0.000 0.509 422 A N 1.457 124.340 122.820 0.106 0.000 1.898 422 A HA -0.046 4.270 4.320 -0.007 0.000 0.216 422 A C 2.705 180.365 177.584 0.127 0.000 1.181 422 A CA 1.633 53.734 52.037 0.106 0.000 0.620 422 A CB -0.825 18.231 19.000 0.093 0.000 0.819 422 A HN 0.418 nan 8.150 nan 0.000 0.442 423 A N -0.030 122.864 122.820 0.123 0.000 1.865 423 A HA -0.163 4.153 4.320 -0.007 0.000 0.217 423 A C 2.483 180.162 177.584 0.159 0.000 1.191 423 A CA 2.879 55.003 52.037 0.145 0.000 0.623 423 A CB -1.580 17.492 19.000 0.121 0.000 0.826 423 A HN 0.797 nan 8.150 nan 0.000 0.444 424 T N -2.057 112.575 114.554 0.131 0.000 2.867 424 T HA 0.088 4.434 4.350 -0.007 0.000 0.268 424 T C 1.900 176.729 174.700 0.214 0.000 1.057 424 T CA 1.626 63.824 62.100 0.164 0.000 1.136 424 T CB -0.558 68.378 68.868 0.114 0.000 0.874 424 T HN 0.599 nan 8.240 nan 0.000 0.466 425 A N 2.195 125.118 122.820 0.172 0.000 1.930 425 A HA -0.006 4.310 4.320 -0.007 0.000 0.217 425 A C 2.753 180.433 177.584 0.159 0.000 1.175 425 A CA 2.080 54.209 52.037 0.153 0.000 0.627 425 A CB -1.054 18.018 19.000 0.121 0.000 0.815 425 A HN 0.737 nan 8.150 nan 0.000 0.443 426 S N -1.377 114.430 115.700 0.178 0.000 2.387 426 S HA -0.127 4.339 4.470 -0.007 0.000 0.226 426 S C 1.817 176.553 174.600 0.227 0.000 1.026 426 S CA 1.266 59.573 58.200 0.177 0.000 0.972 426 S CB -0.677 62.630 63.200 0.179 0.000 0.814 426 S HN 0.470 nan 8.310 nan 0.000 0.477 427 F N 2.283 122.302 119.950 0.116 0.000 2.216 427 F HA 0.095 4.618 4.527 -0.006 0.000 0.300 427 F C 2.272 178.156 175.800 0.140 0.000 1.085 427 F CA 1.184 59.272 58.000 0.146 0.000 1.326 427 F CB -0.342 38.728 39.000 0.116 0.000 1.027 427 F HN 0.114 nan 8.300 nan 0.000 0.497 428 M N -0.153 119.533 119.600 0.142 0.000 2.213 428 M HA -0.180 4.296 4.480 -0.007 0.000 0.263 428 M C 2.142 178.419 176.300 -0.038 0.000 1.062 428 M CA 1.416 56.735 55.300 0.032 0.000 1.105 428 M CB -0.993 31.668 32.600 0.103 0.000 1.385 428 M HN 0.076 nan 8.290 nan 0.000 0.417 429 K N -0.324 120.084 120.400 0.014 0.000 2.062 429 K HA -0.157 4.159 4.320 -0.007 0.000 0.205 429 K C 1.943 178.538 176.600 -0.009 0.000 1.051 429 K CA 1.499 57.794 56.287 0.013 0.000 0.941 429 K CB -0.571 31.962 32.500 0.054 0.000 0.719 429 K HN 0.297 nan 8.250 nan 0.000 0.440 430 H N 0.394 119.386 119.070 -0.131 0.000 2.319 430 H HA -0.034 4.518 4.556 -0.008 0.000 0.299 430 H C 1.679 176.847 175.328 -0.267 0.000 1.092 430 H CA 2.235 58.180 56.048 -0.173 0.000 1.302 430 H CB -0.332 29.303 29.762 -0.211 0.000 1.373 430 H HN 0.169 nan 8.280 nan 0.000 0.497 431 L N 0.099 120.978 121.223 -0.573 0.000 2.042 431 L HA -0.175 4.161 4.340 -0.007 0.000 0.210 431 L C 2.695 179.380 176.870 -0.308 0.000 1.076 431 L CA 1.950 56.468 54.840 -0.537 0.000 0.749 431 L CB -0.475 41.332 42.059 -0.419 0.000 0.893 431 L HN 0.474 nan 8.230 nan 0.000 0.432 432 E N 0.126 120.207 120.200 -0.197 0.000 2.072 432 E HA -0.207 4.139 4.350 -0.007 0.000 0.191 432 E C 1.884 178.421 176.600 -0.105 0.000 0.985 432 E CA 1.066 57.396 56.400 -0.117 0.000 0.801 432 E CB 0.152 29.813 29.700 -0.066 0.000 0.750 432 E HN 0.471 nan 8.360 nan 0.000 0.452 433 N N 0.967 119.606 118.700 -0.100 0.000 2.120 433 N HA -0.144 4.592 4.740 -0.007 0.000 0.188 433 N C 1.583 177.044 175.510 -0.083 0.000 1.024 433 N CA 1.023 54.045 53.050 -0.047 0.000 0.852 433 N CB -0.219 38.292 38.487 0.039 0.000 1.003 433 N HN 0.245 nan 8.380 nan 0.000 0.424 434 E N 0.629 120.705 120.200 -0.207 0.000 2.208 434 E HA -0.145 4.201 4.350 -0.007 0.000 0.193 434 E C 1.816 178.327 176.600 -0.149 0.000 0.988 434 E CA 0.492 56.762 56.400 -0.218 0.000 0.828 434 E CB -0.037 29.416 29.700 -0.411 0.000 0.763 434 E HN 0.318 nan 8.360 nan 0.000 0.478 435 Q N 1.568 121.283 119.800 -0.141 0.000 2.084 435 Q HA -0.115 4.221 4.340 -0.007 0.000 0.202 435 Q C 1.776 177.734 176.000 -0.070 0.000 0.978 435 Q CA 1.623 57.368 55.803 -0.096 0.000 0.844 435 Q CB 0.031 28.717 28.738 -0.087 0.000 0.898 435 Q HN 0.104 nan 8.270 nan 0.000 0.426 436 K N -0.793 119.571 120.400 -0.061 0.000 2.103 436 K HA -0.006 4.310 4.320 -0.007 0.000 0.204 436 K C 1.946 178.526 176.600 -0.033 0.000 1.052 436 K CA 0.995 57.258 56.287 -0.040 0.000 0.945 436 K CB -0.137 32.346 32.500 -0.028 0.000 0.722 436 K HN 0.250 nan 8.250 nan 0.000 0.443 437 A N 1.371 124.172 122.820 -0.032 0.000 1.835 437 A HA -0.074 4.242 4.320 -0.007 0.000 0.213 437 A C 1.747 179.313 177.584 -0.030 0.000 1.210 437 A CA 1.189 53.217 52.037 -0.015 0.000 0.605 437 A CB -0.128 18.879 19.000 0.011 0.000 0.860 437 A HN 0.173 nan 8.150 nan 0.000 0.447 438 R N -1.769 118.700 120.500 -0.053 0.000 2.476 438 R HA 0.350 4.686 4.340 -0.007 0.000 0.276 438 R C 0.764 177.028 176.300 -0.059 0.000 0.941 438 R CA 0.487 56.557 56.100 -0.050 0.000 1.088 438 R CB 0.537 30.805 30.300 -0.054 0.000 1.216 438 R HN 0.709 nan 8.270 nan 0.000 0.533 439 G N 0.566 109.324 108.800 -0.069 0.000 2.225 439 G HA2 -0.086 3.870 3.960 -0.007 0.000 0.264 439 G HA3 -0.086 3.870 3.960 -0.007 0.000 0.264 439 G C 0.223 175.088 174.900 -0.058 0.000 1.060 439 G CA -0.020 45.032 45.100 -0.079 0.000 0.833 439 G HN 0.738 nan 8.290 nan 0.000 0.498 440 G N -2.460 106.311 108.800 -0.047 0.000 2.350 440 G HA2 0.527 4.483 3.960 -0.007 0.000 0.304 440 G HA3 0.527 4.483 3.960 -0.007 0.000 0.304 440 G C -0.741 174.148 174.900 -0.019 0.000 1.421 440 G CA 0.293 45.393 45.100 0.001 0.000 0.934 440 G HN 1.969 nan 8.290 nan 0.000 0.632 441 C N 2.125 121.432 119.300 0.010 0.000 2.705 441 C HA 0.734 5.190 4.460 -0.007 0.000 0.369 441 C C -2.460 172.460 174.990 -0.116 0.000 1.069 441 C CA -1.312 57.649 59.018 -0.094 0.000 1.260 441 C CB 1.467 29.064 27.740 -0.238 0.000 1.764 441 C HN 0.708 nan 8.230 nan 0.000 0.469 442 P HA 0.336 nan 4.420 nan 0.000 0.264 442 P C -0.577 176.594 177.300 -0.214 0.000 1.229 442 P CA 0.732 63.402 63.100 -0.717 0.000 0.780 442 P CB 0.682 31.819 31.700 -0.938 0.000 0.808 443 A N 3.155 125.928 122.820 -0.078 0.000 2.449 443 A HA 0.425 4.741 4.320 -0.007 0.000 0.302 443 A C -0.798 176.832 177.584 0.077 0.000 1.048 443 A CA -0.590 51.502 52.037 0.092 0.000 0.708 443 A CB 1.327 20.510 19.000 0.306 0.000 1.274 443 A HN 0.426 nan 8.150 nan 0.000 0.410 444 D N 1.997 122.438 120.400 0.068 0.000 2.485 444 D HA 0.104 4.740 4.640 -0.007 0.000 0.221 444 D C 0.795 177.214 176.300 0.198 0.000 1.112 444 D CA -0.489 53.578 54.000 0.112 0.000 0.911 444 D CB 0.293 41.106 40.800 0.021 0.000 1.019 444 D HN 0.615 nan 8.370 nan 0.000 0.516 445 W N 4.134 125.471 121.300 0.061 0.000 2.290 445 W HA -0.357 4.299 4.660 -0.006 0.000 0.318 445 W C 1.997 178.554 176.519 0.063 0.000 1.248 445 W CA 2.576 59.947 57.345 0.044 0.000 1.263 445 W CB -0.005 29.455 29.460 0.000 0.000 1.147 445 W HN 0.559 nan 8.180 nan 0.000 0.494 446 A N -1.546 121.538 122.820 0.439 0.000 2.024 446 A HA -0.198 4.118 4.320 -0.007 0.000 0.220 446 A C 1.455 179.148 177.584 0.183 0.000 1.164 446 A CA 1.683 53.923 52.037 0.339 0.000 0.643 446 A CB -1.189 18.040 19.000 0.382 0.000 0.806 446 A HN 0.532 nan 8.150 nan 0.000 0.451 447 W N -1.118 120.146 121.300 -0.059 0.000 2.683 447 W HA 0.227 4.883 4.660 -0.007 0.000 0.267 447 W C 1.846 178.248 176.519 -0.194 0.000 1.243 447 W CA -0.239 57.046 57.345 -0.100 0.000 1.380 447 W CB -0.095 29.333 29.460 -0.052 0.000 1.063 447 W HN 0.111 nan 8.180 nan 0.000 0.599 448 I N 0.088 120.623 120.570 -0.059 0.000 2.252 448 I HA -0.102 4.064 4.170 -0.007 0.000 0.245 448 I C 0.704 176.630 176.117 -0.317 0.000 1.102 448 I CA 0.881 62.010 61.300 -0.285 0.000 1.385 448 I CB -1.523 36.227 38.000 -0.416 0.000 1.064 448 I HN -0.411 nan 8.210 nan 0.000 0.414 449 V N 4.728 124.380 119.914 -0.438 0.000 2.529 449 V HA 0.062 4.178 4.120 -0.007 0.000 0.292 449 V C -1.763 174.165 176.094 -0.277 0.000 1.028 449 V CA -1.019 61.008 62.300 -0.456 0.000 1.074 449 V CB 0.111 31.424 31.823 -0.850 0.000 0.958 449 V HN 0.175 nan 8.190 nan 0.000 0.481 450 P HA 0.153 nan 4.420 nan 0.000 0.269 450 P C -2.036 175.128 177.300 -0.227 0.000 1.209 450 P CA -1.519 61.452 63.100 -0.214 0.000 0.776 450 P CB 0.202 31.770 31.700 -0.220 0.000 0.876 451 P HA -0.002 nan 4.420 nan 0.000 0.236 451 P C 0.284 177.457 177.300 -0.212 0.000 1.172 451 P CA 0.975 63.945 63.100 -0.217 0.000 0.759 451 P CB -0.172 31.392 31.700 -0.227 0.000 0.843 452 I N -7.459 112.950 120.570 -0.267 0.000 2.841 452 I HA 0.395 4.561 4.170 -0.007 0.000 0.298 452 I C -0.196 175.780 176.117 -0.236 0.000 1.304 452 I CA -1.183 59.971 61.300 -0.243 0.000 1.019 452 I CB 1.875 39.712 38.000 -0.272 0.000 1.282 452 I HN -0.419 nan 8.210 nan 0.000 0.432 453 S N 2.337 117.968 115.700 -0.116 0.000 3.533 453 S HA -0.196 4.270 4.470 -0.007 0.000 0.347 453 S C 1.415 175.988 174.600 -0.046 0.000 1.101 453 S CA 0.950 59.130 58.200 -0.034 0.000 1.009 453 S CB -1.571 61.691 63.200 0.103 0.000 0.916 453 S HN 1.313 nan 8.310 nan 0.000 0.496 454 G N 2.259 111.009 108.800 -0.084 0.000 2.599 454 G HA2 -0.334 3.622 3.960 -0.007 0.000 0.219 454 G HA3 -0.334 3.622 3.960 -0.007 0.000 0.219 454 G C 1.467 176.260 174.900 -0.179 0.000 1.193 454 G CA 1.612 46.687 45.100 -0.042 0.000 0.778 454 G HN 1.297 nan 8.290 nan 0.000 0.589 455 S N 0.317 115.633 115.700 -0.641 0.000 2.547 455 S HA 0.146 4.612 4.470 -0.007 0.000 0.235 455 S C 2.110 176.643 174.600 -0.111 0.000 0.980 455 S CA 0.723 58.387 58.200 -0.893 0.000 0.941 455 S CB -0.210 62.353 63.200 -1.061 0.000 0.763 455 S HN 0.335 nan 8.310 nan 0.000 0.532 456 L N 1.833 123.046 121.223 -0.015 0.000 2.492 456 L HA 0.138 4.475 4.340 -0.007 0.000 0.223 456 L C 1.261 178.257 176.870 0.209 0.000 1.132 456 L CA 0.557 55.471 54.840 0.124 0.000 0.850 456 L CB -0.924 41.237 42.059 0.170 0.000 0.966 456 L HN 0.485 nan 8.230 nan 0.000 0.454 457 T N -4.157 110.514 114.554 0.196 0.000 2.925 457 T HA 0.326 4.672 4.350 -0.007 0.000 0.285 457 T C -1.787 173.088 174.700 0.292 0.000 1.021 457 T CA -1.975 60.257 62.100 0.219 0.000 1.042 457 T CB 2.027 70.981 68.868 0.142 0.000 1.037 457 T HN -0.196 nan 8.240 nan 0.000 0.481 458 P HA -0.025 nan 4.420 nan 0.000 0.225 458 P C 1.795 179.300 177.300 0.341 0.000 1.156 458 P CA 0.700 63.990 63.100 0.317 0.000 0.787 458 P CB -0.299 31.530 31.700 0.214 0.000 0.802 459 V N -3.481 116.585 119.914 0.253 0.000 2.490 459 V HA -0.209 3.907 4.120 -0.007 0.000 0.250 459 V C 2.356 178.543 176.094 0.154 0.000 1.061 459 V CA 1.286 63.699 62.300 0.189 0.000 1.064 459 V CB -2.268 29.590 31.823 0.059 0.000 0.670 459 V HN -0.113 nan 8.190 nan 0.000 0.461 460 F N 1.909 121.859 119.950 -0.000 0.000 2.126 460 F HA -0.146 4.377 4.527 -0.007 0.000 0.299 460 F C 2.392 178.357 175.800 0.274 0.000 1.096 460 F CA 2.142 60.164 58.000 0.038 0.000 1.255 460 F CB -0.376 38.549 39.000 -0.125 0.000 0.997 460 F HN 0.279 nan 8.300 nan 0.000 0.479 461 H N -0.728 118.698 119.070 0.593 0.000 2.536 461 H HA 0.120 4.672 4.556 -0.007 0.000 0.276 461 H C 0.080 175.665 175.328 0.428 0.000 1.019 461 H CA 0.181 56.529 56.048 0.500 0.000 1.159 461 H CB -0.185 29.833 29.762 0.426 0.000 1.373 461 H HN 0.257 nan 8.280 nan 0.000 0.584 462 Q N 1.694 121.787 119.800 0.489 0.000 2.333 462 Q HA 0.194 4.530 4.340 -0.007 0.000 0.268 462 Q C -0.712 175.539 176.000 0.420 0.000 1.007 462 Q CA -0.555 55.484 55.803 0.394 0.000 0.810 462 Q CB 1.182 30.109 28.738 0.315 0.000 1.264 462 Q HN 0.230 nan 8.270 nan 0.000 0.452 463 E N 3.284 123.668 120.200 0.306 0.000 2.366 463 E HA 0.356 4.702 4.350 -0.007 0.000 0.266 463 E C -0.497 176.238 176.600 0.225 0.000 1.051 463 E CA 0.089 56.621 56.400 0.220 0.000 0.884 463 E CB 0.981 30.785 29.700 0.172 0.000 1.006 463 E HN 0.586 nan 8.360 nan 0.000 0.417 464 M N 1.208 120.940 119.600 0.219 0.000 2.593 464 M HA 0.397 4.873 4.480 -0.007 0.000 0.290 464 M C -1.279 175.116 176.300 0.159 0.000 1.244 464 M CA -1.019 54.412 55.300 0.218 0.000 0.857 464 M CB 2.480 35.269 32.600 0.315 0.000 1.738 464 M HN 0.164 nan 8.290 nan 0.000 0.461 465 V N 1.715 121.731 119.914 0.169 0.000 2.448 465 V HA 0.475 4.591 4.120 -0.007 0.000 0.295 465 V C -0.768 175.441 176.094 0.193 0.000 1.025 465 V CA -0.773 61.651 62.300 0.208 0.000 0.859 465 V CB 1.595 33.589 31.823 0.286 0.000 0.988 465 V HN 0.779 nan 8.190 nan 0.000 0.431 466 N N 4.107 122.883 118.700 0.126 0.000 2.392 466 N HA 0.628 5.364 4.740 -0.007 0.000 0.283 466 N C -1.221 174.233 175.510 -0.094 0.000 1.003 466 N CA -0.353 52.659 53.050 -0.063 0.000 0.892 466 N CB 1.311 39.762 38.487 -0.061 0.000 1.193 466 N HN 0.668 nan 8.380 nan 0.000 0.487 467 Y N 0.572 120.654 120.300 -0.363 0.000 2.670 467 Y HA 0.643 5.189 4.550 -0.007 0.000 0.334 467 Y C -1.606 174.001 175.900 -0.490 0.000 1.185 467 Y CA -1.532 56.244 58.100 -0.541 0.000 1.053 467 Y CB 0.622 38.940 38.460 -0.237 0.000 1.298 467 Y HN 0.078 nan 8.280 nan 0.000 0.459 468 F N 2.458 122.506 119.950 0.163 0.000 2.347 468 F HA 0.635 5.158 4.527 -0.007 0.000 0.366 468 F C -0.429 175.430 175.800 0.099 0.000 1.107 468 F CA -1.307 56.732 58.000 0.066 0.000 1.058 468 F CB 0.872 39.900 39.000 0.047 0.000 1.236 468 F HN 0.343 nan 8.300 nan 0.000 0.456 469 L N 1.463 122.822 121.223 0.227 0.000 2.365 469 L HA 0.689 5.025 4.340 -0.007 0.000 0.267 469 L C 0.258 177.181 176.870 0.087 0.000 1.033 469 L CA -0.850 54.081 54.840 0.152 0.000 0.802 469 L CB 1.949 44.070 42.059 0.103 0.000 1.267 469 L HN 0.532 nan 8.230 nan 0.000 0.457 470 S N 0.416 116.155 115.700 0.064 0.000 2.538 470 S HA 0.619 5.085 4.470 -0.007 0.000 0.288 470 S C -2.620 171.996 174.600 0.026 0.000 1.108 470 S CA -1.335 56.878 58.200 0.022 0.000 0.971 470 S CB 1.926 65.154 63.200 0.047 0.000 1.041 470 S HN 0.203 nan 8.310 nan 0.000 0.483 471 P HA 0.601 nan 4.420 nan 0.000 0.274 471 P C -1.292 175.883 177.300 -0.208 0.000 1.256 471 P CA -0.306 62.691 63.100 -0.170 0.000 0.795 471 P CB 0.737 32.273 31.700 -0.274 0.000 1.038 472 A N 0.192 122.838 122.820 -0.290 0.000 2.601 472 A HA 0.665 4.981 4.320 -0.007 0.000 0.291 472 A C -1.769 175.572 177.584 -0.405 0.000 1.075 472 A CA -0.450 51.417 52.037 -0.285 0.000 0.671 472 A CB 0.547 19.472 19.000 -0.125 0.000 1.277 472 A HN 0.288 nan 8.150 nan 0.000 0.417 473 F N 0.922 120.763 119.950 -0.182 0.000 2.420 473 F HA 0.714 5.237 4.527 -0.008 0.000 0.342 473 F C 0.963 176.621 175.800 -0.237 0.000 1.113 473 F CA 0.139 58.018 58.000 -0.201 0.000 1.059 473 F CB 1.817 40.646 39.000 -0.285 0.000 1.128 473 F HN 0.564 nan 8.300 nan 0.000 0.475 474 R N 1.491 121.972 120.500 -0.031 0.000 2.888 474 R HA 0.526 4.862 4.340 -0.007 0.000 0.266 474 R C -1.469 174.765 176.300 -0.109 0.000 1.020 474 R CA -1.178 54.837 56.100 -0.141 0.000 0.963 474 R CB 1.693 31.942 30.300 -0.085 0.000 1.197 474 R HN 0.428 nan 8.270 nan 0.000 0.481 475 Y N 0.874 121.206 120.300 0.054 0.000 2.326 475 Y HA 0.241 4.788 4.550 -0.006 0.000 0.324 475 Y C 0.462 176.362 175.900 0.001 0.000 1.291 475 Y CA -0.094 58.059 58.100 0.087 0.000 1.348 475 Y CB 1.040 39.639 38.460 0.233 0.000 1.294 475 Y HN 0.453 nan 8.280 nan 0.000 0.525 476 Q N -0.188 119.697 119.800 0.141 0.000 2.482 476 Q HA 0.595 4.931 4.340 -0.007 0.000 0.286 476 Q C -3.124 172.799 176.000 -0.128 0.000 1.007 476 Q CA -2.341 53.453 55.803 -0.014 0.000 0.801 476 Q CB 1.491 30.221 28.738 -0.013 0.000 1.455 476 Q HN 0.289 nan 8.270 nan 0.000 0.398 477 P HA 0.124 nan 4.420 nan 0.000 0.269 477 P C -0.937 176.101 177.300 -0.437 0.000 1.209 477 P CA -0.088 62.823 63.100 -0.315 0.000 0.776 477 P CB 0.408 31.940 31.700 -0.280 0.000 0.876 478 D N 2.899 122.900 120.400 -0.665 0.000 2.414 478 D HA -0.003 4.633 4.640 -0.007 0.000 0.242 478 D C -1.072 174.489 176.300 -1.233 0.000 1.129 478 D CA -0.851 52.448 54.000 -1.169 0.000 0.885 478 D CB 0.479 40.147 40.800 -1.887 0.000 1.198 478 D HN 0.292 nan 8.370 nan 0.000 0.437 479 P HA -0.056 nan 4.420 nan 0.000 0.223 479 P C 0.332 177.254 177.300 -0.629 0.000 1.151 479 P CA 0.663 63.307 63.100 -0.760 0.000 0.787 479 P CB 0.143 31.411 31.700 -0.720 0.000 0.788 480 W N 0.000 120.848 121.300 -0.754 0.000 2.388 480 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 480 W CA 0.000 57.109 57.345 -0.393 0.000 1.226 480 W CB 0.000 29.220 29.460 -0.400 0.000 1.126 480 W HN 0.000 nan 8.180 nan 0.000 0.535