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 1m9m_1_B DATA FIRST_RESID 67 DATA SEQUENCE KFPRVKNWEV GSITYDTLSA QAQQDGPCTP RRCLGSLVFX XXXXXXXXXX DATA SEQUENCE XXXPEQLLSQ 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 0.000 176.343 176.600 -0.429 0.000 0.988 67 K CA 0.000 56.036 56.287 -0.419 0.000 0.838 67 K CB 0.000 32.084 32.500 -0.694 0.000 1.064 68 F N 2.632 122.579 119.950 -0.004 0.000 2.427 68 F HA 0.507 5.028 4.527 -0.009 0.000 0.348 68 F C -2.389 173.488 175.800 0.128 0.000 1.125 68 F CA -2.290 55.732 58.000 0.036 0.000 0.989 68 F CB 2.165 41.171 39.000 0.010 0.000 1.165 68 F HN -0.058 nan 8.300 nan 0.000 0.442 69 P HA 0.032 nan 4.420 nan 0.000 0.264 69 P C -0.571 176.872 177.300 0.238 0.000 1.193 69 P CA -0.219 63.006 63.100 0.209 0.000 0.763 69 P CB 0.594 32.380 31.700 0.143 0.000 0.810 70 R N 2.867 123.472 120.500 0.175 0.000 2.265 70 R HA 0.360 4.694 4.340 -0.010 0.000 0.314 70 R C -1.126 175.131 176.300 -0.071 0.000 1.053 70 R CA -0.417 55.663 56.100 -0.033 0.000 0.931 70 R CB 0.354 30.657 30.300 0.005 0.000 1.024 70 R HN 0.230 nan 8.270 nan 0.000 0.457 71 V N 5.396 125.214 119.914 -0.161 0.000 2.384 71 V HA 0.331 4.445 4.120 -0.010 0.000 0.287 71 V C -0.224 175.785 176.094 -0.141 0.000 1.020 71 V CA -0.678 61.577 62.300 -0.076 0.000 0.850 71 V CB 1.443 33.254 31.823 -0.020 0.000 0.987 71 V HN 0.714 nan 8.190 nan 0.000 0.436 72 K N 3.995 124.325 120.400 -0.116 0.000 2.259 72 K HA 0.432 4.746 4.320 -0.010 0.000 0.252 72 K C -0.600 175.882 176.600 -0.197 0.000 0.936 72 K CA -0.709 55.419 56.287 -0.266 0.000 0.810 72 K CB 1.504 33.687 32.500 -0.529 0.000 1.143 72 K HN 0.715 nan 8.250 nan 0.000 0.427 73 N N 3.790 122.366 118.700 -0.207 0.000 2.425 73 N HA 0.105 4.839 4.740 -0.010 0.000 0.268 73 N C -0.318 175.120 175.510 -0.121 0.000 0.991 73 N CA -0.345 52.693 53.050 -0.020 0.000 0.931 73 N CB 0.565 39.068 38.487 0.027 0.000 1.130 73 N HN 0.677 nan 8.380 nan 0.000 0.493 74 W N 2.090 123.469 121.300 0.131 0.000 2.905 74 W HA 0.151 4.805 4.660 -0.010 0.000 0.251 74 W C 2.067 178.640 176.519 0.089 0.000 1.305 74 W CA -0.161 57.255 57.345 0.117 0.000 1.465 74 W CB 0.343 29.894 29.460 0.152 0.000 1.122 74 W HN 0.674 nan 8.180 nan 0.000 0.659 75 E N 0.010 120.351 120.200 0.235 0.000 2.086 75 E HA -0.115 4.229 4.350 -0.010 0.000 0.190 75 E C 1.637 178.262 176.600 0.041 0.000 0.975 75 E CA 1.262 57.704 56.400 0.071 0.000 0.813 75 E CB 0.073 29.771 29.700 -0.003 0.000 0.768 75 E HN 0.104 nan 8.360 nan 0.000 0.457 76 V N -0.611 119.322 119.914 0.033 0.000 3.263 76 V HA 0.219 4.333 4.120 -0.010 0.000 0.248 76 V C 1.494 177.564 176.094 -0.040 0.000 1.145 76 V CA 0.807 63.106 62.300 -0.002 0.000 1.107 76 V CB 0.639 32.462 31.823 0.000 0.000 0.797 76 V HN 0.551 nan 8.190 nan 0.000 0.467 77 G N 1.530 110.277 108.800 -0.088 0.000 2.157 77 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.248 77 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.248 77 G C 0.382 175.174 174.900 -0.179 0.000 0.979 77 G CA 0.387 45.383 45.100 -0.174 0.000 0.650 77 G HN 0.809 nan 8.290 nan 0.000 0.529 78 S N 0.086 115.704 115.700 -0.137 0.000 2.585 78 S HA 0.740 5.204 4.470 -0.010 0.000 0.273 78 S C 0.199 174.693 174.600 -0.176 0.000 1.339 78 S CA -0.444 57.681 58.200 -0.124 0.000 1.028 78 S CB 1.869 65.022 63.200 -0.079 0.000 0.906 78 S HN 0.510 nan 8.310 nan 0.000 0.528 79 I N 2.226 122.689 120.570 -0.178 0.000 2.545 79 I HA 0.557 4.721 4.170 -0.010 0.000 0.292 79 I C 0.282 176.236 176.117 -0.272 0.000 1.040 79 I CA -0.257 60.890 61.300 -0.255 0.000 1.068 79 I CB 1.662 39.493 38.000 -0.281 0.000 1.251 79 I HN 1.059 nan 8.210 nan 0.000 0.424 80 T N 1.857 116.199 114.554 -0.353 0.000 2.841 80 T HA 0.714 5.058 4.350 -0.010 0.000 0.296 80 T C -1.354 173.055 174.700 -0.485 0.000 1.166 80 T CA -0.728 61.192 62.100 -0.300 0.000 1.007 80 T CB 1.997 70.788 68.868 -0.130 0.000 1.253 80 T HN 0.279 nan 8.240 nan 0.000 0.511 81 Y N 0.070 120.348 120.300 -0.037 0.000 2.361 81 Y HA 0.450 4.994 4.550 -0.011 0.000 0.337 81 Y C -0.129 175.732 175.900 -0.064 0.000 0.965 81 Y CA -1.007 57.079 58.100 -0.024 0.000 1.091 81 Y CB 1.769 40.210 38.460 -0.031 0.000 1.182 81 Y HN 0.704 nan 8.280 nan 0.000 0.450 82 D N 2.427 122.901 120.400 0.123 0.000 2.393 82 D HA 0.047 4.681 4.640 -0.010 0.000 0.232 82 D C 0.861 177.171 176.300 0.017 0.000 1.192 82 D CA 0.175 54.211 54.000 0.060 0.000 0.882 82 D CB 1.138 42.002 40.800 0.108 0.000 1.038 82 D HN 0.812 nan 8.370 nan 0.000 0.499 83 T N 1.083 115.536 114.554 -0.167 0.000 3.057 83 T HA -0.081 4.263 4.350 -0.010 0.000 0.254 83 T C 1.858 176.499 174.700 -0.098 0.000 1.094 83 T CA -0.148 61.735 62.100 -0.362 0.000 1.088 83 T CB 0.093 68.474 68.868 -0.811 0.000 0.934 83 T HN 0.257 nan 8.240 nan 0.000 0.497 84 L N 2.979 124.149 121.223 -0.088 0.000 2.093 84 L HA 0.026 4.360 4.340 -0.010 0.000 0.208 84 L C 2.628 179.362 176.870 -0.228 0.000 1.085 84 L CA 1.930 56.733 54.840 -0.062 0.000 0.755 84 L CB -0.941 41.150 42.059 0.053 0.000 0.904 84 L HN 0.485 nan 8.230 nan 0.000 0.435 85 S N -0.381 114.991 115.700 -0.546 0.000 2.383 85 S HA -0.177 4.287 4.470 -0.010 0.000 0.229 85 S C 2.081 176.453 174.600 -0.381 0.000 1.030 85 S CA 0.882 58.459 58.200 -1.038 0.000 1.002 85 S CB -1.132 61.520 63.200 -0.913 0.000 0.829 85 S HN 0.490 nan 8.310 nan 0.000 0.467 86 A N 0.995 123.744 122.820 -0.118 0.000 2.225 86 A HA -0.004 4.310 4.320 -0.010 0.000 0.215 86 A C 1.985 179.567 177.584 -0.004 0.000 1.164 86 A CA 1.048 53.079 52.037 -0.010 0.000 0.710 86 A CB -0.490 18.583 19.000 0.121 0.000 0.780 86 A HN 0.730 nan 8.150 nan 0.000 0.473 87 Q N -0.609 119.177 119.800 -0.025 0.000 2.219 87 Q HA 0.393 4.727 4.340 -0.010 0.000 0.209 87 Q C 0.356 176.379 176.000 0.037 0.000 0.854 87 Q CA 0.030 55.843 55.803 0.017 0.000 0.960 87 Q CB 0.469 29.224 28.738 0.027 0.000 1.116 87 Q HN 0.548 nan 8.270 nan 0.000 0.500 88 A N 1.041 123.872 122.820 0.019 0.000 2.491 88 A HA 0.039 4.353 4.320 -0.010 0.000 0.261 88 A C 0.497 178.169 177.584 0.147 0.000 1.101 88 A CA -0.170 51.941 52.037 0.124 0.000 0.772 88 A CB 0.472 19.567 19.000 0.158 0.000 1.043 88 A HN 0.201 nan 8.150 nan 0.000 0.501 89 Q N 1.362 121.278 119.800 0.192 0.000 1.809 89 Q HA -0.121 4.213 4.340 -0.010 0.000 0.269 89 Q C 1.355 177.473 176.000 0.195 0.000 0.984 89 Q CA 1.794 57.713 55.803 0.194 0.000 0.885 89 Q CB -0.357 28.519 28.738 0.231 0.000 0.933 89 Q HN 0.906 nan 8.270 nan 0.000 0.422 90 Q N 0.821 120.789 119.800 0.279 0.000 2.524 90 Q HA -0.011 4.323 4.340 -0.010 0.000 0.246 90 Q C -0.970 175.080 176.000 0.082 0.000 1.063 90 Q CA -0.137 55.716 55.803 0.084 0.000 0.945 90 Q CB 0.531 29.113 28.738 -0.261 0.000 1.292 90 Q HN 0.151 nan 8.270 nan 0.000 0.518 91 D N 0.741 121.142 120.400 0.001 0.000 2.181 91 D HA 0.460 5.094 4.640 -0.010 0.000 0.248 91 D C -0.283 176.022 176.300 0.008 0.000 1.020 91 D CA -0.155 53.861 54.000 0.027 0.000 0.891 91 D CB 1.613 42.423 40.800 0.017 0.000 1.187 91 D HN 0.664 nan 8.370 nan 0.000 0.443 92 G N 0.327 109.158 108.800 0.052 0.000 2.568 92 G HA2 0.394 4.348 3.960 -0.010 0.000 0.293 92 G HA3 0.394 4.348 3.960 -0.010 0.000 0.293 92 G C -1.348 173.577 174.900 0.042 0.000 1.347 92 G CA -0.692 44.441 45.100 0.054 0.000 1.039 92 G HN 0.390 nan 8.290 nan 0.000 0.523 93 P HA 0.130 nan 4.420 nan 0.000 0.240 93 P C 0.294 177.621 177.300 0.045 0.000 1.190 93 P CA 0.019 63.146 63.100 0.046 0.000 0.781 93 P CB 0.132 31.867 31.700 0.058 0.000 0.931 94 C N 1.161 120.492 119.300 0.051 0.000 2.534 94 C HA 0.547 5.001 4.460 -0.010 0.000 0.385 94 C C 1.078 176.090 174.990 0.037 0.000 1.264 94 C CA 0.093 59.138 59.018 0.046 0.000 2.342 94 C CB 0.662 28.435 27.740 0.054 0.000 2.564 94 C HN 0.419 nan 8.230 nan 0.000 0.603 95 T N -0.878 113.694 114.554 0.030 0.000 2.865 95 T HA 0.435 4.779 4.350 -0.010 0.000 0.294 95 T C -2.492 172.220 174.700 0.020 0.000 1.119 95 T CA -1.191 60.922 62.100 0.023 0.000 1.007 95 T CB 1.435 70.314 68.868 0.018 0.000 1.225 95 T HN 0.261 nan 8.240 nan 0.000 0.515 96 P HA 0.087 nan 4.420 nan 0.000 0.225 96 P C 1.842 179.149 177.300 0.011 0.000 1.148 96 P CA 1.083 64.191 63.100 0.013 0.000 0.779 96 P CB -0.063 31.643 31.700 0.010 0.000 0.780 97 R N 0.504 121.010 120.500 0.011 0.000 2.073 97 R HA 0.020 4.354 4.340 -0.010 0.000 0.229 97 R C 1.412 177.718 176.300 0.010 0.000 1.120 97 R CA 1.326 57.431 56.100 0.009 0.000 0.967 97 R CB -0.915 29.390 30.300 0.009 0.000 0.862 97 R HN 0.267 nan 8.270 nan 0.000 0.436 98 R N -1.490 119.018 120.500 0.013 0.000 2.629 98 R HA 0.329 4.663 4.340 -0.010 0.000 0.266 98 R C -1.637 174.674 176.300 0.020 0.000 1.051 98 R CA -0.507 55.601 56.100 0.014 0.000 0.895 98 R CB -0.047 30.261 30.300 0.014 0.000 1.246 98 R HN 0.228 nan 8.270 nan 0.000 0.459 99 C N 3.618 122.929 119.300 0.019 0.000 2.307 99 C HA 0.589 5.043 4.460 -0.010 0.000 0.340 99 C C 0.739 175.749 174.990 0.033 0.000 1.275 99 C CA -0.681 58.354 59.018 0.027 0.000 1.811 99 C CB -0.764 26.988 27.740 0.020 0.000 2.372 99 C HN 0.747 nan 8.230 nan 0.000 0.531 100 L N 5.866 127.116 121.223 0.045 0.000 3.110 100 L HA 0.285 4.619 4.340 -0.010 0.000 0.266 100 L C 2.039 178.952 176.870 0.071 0.000 1.257 100 L CA 0.213 55.085 54.840 0.053 0.000 1.038 100 L CB -0.154 41.936 42.059 0.053 0.000 1.395 100 L HN 1.036 nan 8.230 nan 0.000 0.566 101 G N 0.534 109.378 108.800 0.074 0.000 2.462 101 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.220 101 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.220 101 G C 1.629 176.609 174.900 0.133 0.000 1.121 101 G CA 1.252 46.412 45.100 0.099 0.000 0.758 101 G HN 0.522 nan 8.290 nan 0.000 0.559 102 S N -0.596 115.173 115.700 0.116 0.000 2.562 102 S HA 0.287 4.751 4.470 -0.010 0.000 0.221 102 S C 0.730 175.412 174.600 0.136 0.000 0.975 102 S CA -0.404 57.878 58.200 0.137 0.000 0.918 102 S CB -0.072 63.181 63.200 0.089 0.000 0.772 102 S HN -0.007 nan 8.310 nan 0.000 0.531 103 L N 2.339 123.629 121.223 0.111 0.000 2.410 103 L HA 0.229 4.563 4.340 -0.010 0.000 0.273 103 L C 1.438 178.362 176.870 0.090 0.000 1.152 103 L CA 0.180 55.074 54.840 0.089 0.000 0.855 103 L CB 0.705 42.812 42.059 0.081 0.000 1.129 103 L HN -0.014 nan 8.230 nan 0.000 0.463 104 V N 3.278 123.197 119.914 0.007 0.000 2.295 104 V HA -0.185 3.929 4.120 -0.010 0.000 0.246 104 V C 0.858 176.733 176.094 -0.365 0.000 1.049 104 V CA 1.561 63.757 62.300 -0.173 0.000 1.024 104 V CB -0.482 31.068 31.823 -0.456 0.000 0.648 104 V HN 0.478 nan 8.190 nan 0.000 0.447 121 E N 0.910 121.124 120.200 0.022 0.000 2.106 121 E HA -0.187 4.157 4.350 -0.010 0.000 0.192 121 E C 2.034 178.651 176.600 0.028 0.000 0.984 121 E CA 2.166 58.578 56.400 0.020 0.000 0.806 121 E CB -0.571 29.138 29.700 0.015 0.000 0.750 121 E HN 0.531 nan 8.360 nan 0.000 0.458 122 Q N -0.388 119.431 119.800 0.031 0.000 2.079 122 Q HA -0.050 4.284 4.340 -0.010 0.000 0.200 122 Q C 2.133 178.165 176.000 0.055 0.000 0.974 122 Q CA 1.684 57.510 55.803 0.038 0.000 0.840 122 Q CB -0.427 28.330 28.738 0.031 0.000 0.898 122 Q HN 0.530 nan 8.270 nan 0.000 0.430 123 L N -0.325 120.934 121.223 0.060 0.000 2.046 123 L HA -0.090 4.244 4.340 -0.010 0.000 0.208 123 L C 1.995 178.920 176.870 0.091 0.000 1.077 123 L CA 1.704 56.598 54.840 0.091 0.000 0.747 123 L CB -0.670 41.449 42.059 0.100 0.000 0.896 123 L HN 0.386 nan 8.230 nan 0.000 0.432 124 L N -0.576 120.677 121.223 0.051 0.000 2.046 124 L HA -0.207 4.127 4.340 -0.010 0.000 0.208 124 L C 2.715 179.603 176.870 0.030 0.000 1.077 124 L CA 1.527 56.376 54.840 0.014 0.000 0.747 124 L CB -0.680 41.379 42.059 -0.000 0.000 0.896 124 L HN 0.561 nan 8.230 nan 0.000 0.432 125 S N -0.960 114.768 115.700 0.046 0.000 2.383 125 S HA -0.235 4.229 4.470 -0.010 0.000 0.227 125 S C 1.832 176.485 174.600 0.089 0.000 1.026 125 S CA 0.932 59.166 58.200 0.057 0.000 0.981 125 S CB -0.337 62.894 63.200 0.051 0.000 0.818 125 S HN 0.483 nan 8.310 nan 0.000 0.472 126 Q N 1.106 120.970 119.800 0.108 0.000 2.083 126 Q HA 0.118 4.452 4.340 -0.010 0.000 0.198 126 Q C 2.661 178.784 176.000 0.206 0.000 0.969 126 Q CA 1.246 57.139 55.803 0.151 0.000 0.838 126 Q CB -0.504 28.321 28.738 0.145 0.000 0.900 126 Q HN 0.754 nan 8.270 nan 0.000 0.436 127 A N 1.510 124.434 122.820 0.174 0.000 1.877 127 A HA -0.202 4.112 4.320 -0.010 0.000 0.216 127 A C 2.036 179.715 177.584 0.159 0.000 1.186 127 A CA 1.308 53.447 52.037 0.169 0.000 0.620 127 A CB -0.419 18.486 19.000 -0.158 0.000 0.822 127 A HN 0.197 nan 8.150 nan 0.000 0.443 128 R N -0.625 119.926 120.500 0.084 0.000 2.091 128 R HA -0.181 4.153 4.340 -0.010 0.000 0.238 128 R C 2.053 178.438 176.300 0.141 0.000 1.136 128 R CA 1.725 57.877 56.100 0.086 0.000 0.959 128 R CB -0.527 29.800 30.300 0.045 0.000 0.856 128 R HN 0.736 nan 8.270 nan 0.000 0.437 129 D N 0.062 120.555 120.400 0.156 0.000 2.123 129 D HA -0.212 4.422 4.640 -0.010 0.000 0.196 129 D C 1.666 178.091 176.300 0.208 0.000 0.992 129 D CA 1.018 55.117 54.000 0.165 0.000 0.833 129 D CB -0.065 40.831 40.800 0.160 0.000 0.954 129 D HN 0.156 nan 8.370 nan 0.000 0.455 130 F N 0.724 120.771 119.950 0.163 0.000 2.146 130 F HA -0.069 4.452 4.527 -0.009 0.000 0.298 130 F C 1.891 177.844 175.800 0.255 0.000 1.096 130 F CA 0.969 59.099 58.000 0.217 0.000 1.275 130 F CB -0.191 38.942 39.000 0.223 0.000 1.008 130 F HN -0.009 nan 8.300 nan 0.000 0.480 131 I N 0.996 121.577 120.570 0.019 0.000 2.226 131 I HA -0.300 3.864 4.170 -0.010 0.000 0.245 131 I C 1.959 178.113 176.117 0.062 0.000 1.100 131 I CA 1.201 62.521 61.300 0.033 0.000 1.374 131 I CB -1.645 36.479 38.000 0.207 0.000 1.057 131 I HN 0.227 nan 8.210 nan 0.000 0.413 132 N N 0.933 119.697 118.700 0.107 0.000 2.120 132 N HA -0.189 4.545 4.740 -0.010 0.000 0.188 132 N C 1.842 177.307 175.510 -0.075 0.000 1.024 132 N CA 1.094 54.193 53.050 0.082 0.000 0.852 132 N CB -0.347 38.230 38.487 0.152 0.000 1.003 132 N HN 0.500 nan 8.380 nan 0.000 0.424 133 Q N -0.637 119.124 119.800 -0.065 0.000 2.084 133 Q HA -0.166 4.168 4.340 -0.010 0.000 0.202 133 Q C 1.786 177.582 176.000 -0.339 0.000 0.978 133 Q CA 1.241 57.012 55.803 -0.053 0.000 0.844 133 Q CB -0.249 28.585 28.738 0.160 0.000 0.898 133 Q HN 0.504 nan 8.270 nan 0.000 0.426 134 Y N -0.136 119.732 120.300 -0.720 0.000 2.114 134 Y HA -0.310 4.234 4.550 -0.010 0.000 0.284 134 Y C 1.772 177.132 175.900 -0.900 0.000 1.143 134 Y CA 1.661 59.042 58.100 -1.198 0.000 1.135 134 Y CB -0.252 37.586 38.460 -1.037 0.000 0.980 134 Y HN 0.067 nan 8.280 nan 0.000 0.499 135 Y N -0.355 119.556 120.300 -0.648 0.000 2.274 135 Y HA -0.225 4.320 4.550 -0.009 0.000 0.290 135 Y C 2.752 178.327 175.900 -0.541 0.000 1.145 135 Y CA 1.670 59.375 58.100 -0.657 0.000 1.203 135 Y CB -0.475 37.467 38.460 -0.863 0.000 0.984 135 Y HN 0.102 nan 8.280 nan 0.000 0.533 136 S N -0.739 114.753 115.700 -0.347 0.000 2.383 136 S HA -0.191 4.274 4.470 -0.010 0.000 0.227 136 S C 2.247 176.680 174.600 -0.278 0.000 1.026 136 S CA 1.279 59.343 58.200 -0.227 0.000 0.981 136 S CB -0.530 62.591 63.200 -0.132 0.000 0.818 136 S HN 0.637 nan 8.310 nan 0.000 0.472 137 S N 2.326 117.760 115.700 -0.444 0.000 2.423 137 S HA -0.041 4.423 4.470 -0.010 0.000 0.231 137 S C 1.576 175.921 174.600 -0.424 0.000 1.014 137 S CA 0.975 58.931 58.200 -0.407 0.000 0.965 137 S CB -0.773 62.082 63.200 -0.576 0.000 0.785 137 S HN 0.724 nan 8.310 nan 0.000 0.495 138 I N -2.500 117.723 120.570 -0.578 0.000 3.904 138 I HA 0.433 4.597 4.170 -0.010 0.000 0.333 138 I C 0.018 175.979 176.117 -0.261 0.000 1.361 138 I CA -0.648 60.386 61.300 -0.443 0.000 1.116 138 I CB -0.494 37.147 38.000 -0.599 0.000 1.028 138 I HN -0.011 nan 8.210 nan 0.000 0.398 139 K N 1.805 122.075 120.400 -0.217 0.000 3.096 139 K HA -0.145 4.169 4.320 -0.010 0.000 0.266 139 K C 0.025 176.578 176.600 -0.077 0.000 1.043 139 K CA 0.373 56.587 56.287 -0.122 0.000 0.758 139 K CB -1.072 31.373 32.500 -0.090 0.000 1.260 139 K HN 0.476 nan 8.250 nan 0.000 0.481 140 R N -0.228 120.231 120.500 -0.067 0.000 2.629 140 R HA 0.085 4.419 4.340 -0.010 0.000 0.408 140 R C 0.060 176.412 176.300 0.086 0.000 1.057 140 R CA -0.223 55.900 56.100 0.039 0.000 1.119 140 R CB 1.143 31.517 30.300 0.123 0.000 1.403 140 R HN 0.156 nan 8.270 nan 0.000 0.576 141 S N -0.099 115.614 115.700 0.021 0.000 2.549 141 S HA 0.298 4.762 4.470 -0.010 0.000 0.286 141 S C 1.317 176.033 174.600 0.194 0.000 1.314 141 S CA 1.464 59.717 58.200 0.088 0.000 1.062 141 S CB 0.431 63.650 63.200 0.031 0.000 0.865 141 S HN 0.715 nan 8.310 nan 0.000 0.498 142 G N 2.970 112.002 108.800 0.387 0.000 2.176 142 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.253 142 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.253 142 G C 0.222 175.133 174.900 0.018 0.000 0.979 142 G CA 0.366 45.520 45.100 0.089 0.000 0.641 142 G HN 1.549 nan 8.290 nan 0.000 0.530 143 S N -0.636 115.094 115.700 0.051 0.000 2.624 143 S HA 0.552 5.016 4.470 -0.010 0.000 0.263 143 S C 1.225 175.794 174.600 -0.051 0.000 1.287 143 S CA 0.688 58.892 58.200 0.006 0.000 0.990 143 S CB 1.725 64.949 63.200 0.041 0.000 0.950 143 S HN 0.438 nan 8.310 nan 0.000 0.561 144 Q N 1.077 120.853 119.800 -0.039 0.000 2.124 144 Q HA 0.002 4.336 4.340 -0.010 0.000 0.202 144 Q C 2.135 178.093 176.000 -0.071 0.000 0.977 144 Q CA 2.205 57.975 55.803 -0.055 0.000 0.850 144 Q CB -1.132 27.589 28.738 -0.028 0.000 0.901 144 Q HN 0.915 nan 8.270 nan 0.000 0.429 145 A N -0.490 122.304 122.820 -0.042 0.000 1.902 145 A HA -0.235 4.079 4.320 -0.010 0.000 0.217 145 A C 2.086 179.515 177.584 -0.258 0.000 1.181 145 A CA 1.726 53.745 52.037 -0.030 0.000 0.623 145 A CB -1.060 18.013 19.000 0.122 0.000 0.818 145 A HN 0.740 nan 8.150 nan 0.000 0.443 146 H N -0.942 117.725 119.070 -0.672 0.000 2.293 146 H HA -0.187 4.364 4.556 -0.009 0.000 0.300 146 H C 2.229 177.233 175.328 -0.540 0.000 1.082 146 H CA 1.698 57.034 56.048 -1.187 0.000 1.308 146 H CB 0.074 29.345 29.762 -0.818 0.000 1.375 146 H HN 0.524 nan 8.280 nan 0.000 0.495 147 E N 0.714 120.701 120.200 -0.355 0.000 2.058 147 E HA -0.201 4.143 4.350 -0.010 0.000 0.194 147 E C 2.394 178.893 176.600 -0.170 0.000 0.997 147 E CA 1.685 57.910 56.400 -0.291 0.000 0.801 147 E CB -0.119 29.452 29.700 -0.215 0.000 0.746 147 E HN 0.591 nan 8.360 nan 0.000 0.450 148 Q N -0.569 119.157 119.800 -0.123 0.000 2.135 148 Q HA -0.204 4.130 4.340 -0.010 0.000 0.204 148 Q C 2.275 178.252 176.000 -0.038 0.000 0.981 148 Q CA 1.590 57.356 55.803 -0.062 0.000 0.856 148 Q CB -0.155 28.565 28.738 -0.030 0.000 0.902 148 Q HN 0.044 nan 8.270 nan 0.000 0.425 149 R N 0.900 121.375 120.500 -0.043 0.000 2.075 149 R HA -0.069 4.265 4.340 -0.010 0.000 0.232 149 R C 1.925 178.232 176.300 0.011 0.000 1.126 149 R CA 1.201 57.322 56.100 0.035 0.000 0.963 149 R CB -0.480 29.906 30.300 0.143 0.000 0.858 149 R HN 0.221 nan 8.270 nan 0.000 0.435 150 L N 0.217 121.419 121.223 -0.035 0.000 2.046 150 L HA -0.211 4.123 4.340 -0.010 0.000 0.208 150 L C 2.539 179.373 176.870 -0.061 0.000 1.077 150 L CA 1.718 56.528 54.840 -0.050 0.000 0.747 150 L CB -0.458 41.541 42.059 -0.100 0.000 0.896 150 L HN 0.326 nan 8.230 nan 0.000 0.432 151 Q N -0.512 119.252 119.800 -0.060 0.000 2.119 151 Q HA -0.254 4.080 4.340 -0.010 0.000 0.201 151 Q C 2.119 178.102 176.000 -0.029 0.000 0.972 151 Q CA 1.518 57.293 55.803 -0.046 0.000 0.847 151 Q CB -0.089 28.622 28.738 -0.045 0.000 0.903 151 Q HN 0.492 nan 8.270 nan 0.000 0.433 152 E N 0.311 120.502 120.200 -0.015 0.000 2.051 152 E HA -0.181 4.163 4.350 -0.010 0.000 0.192 152 E C 1.956 178.556 176.600 0.000 0.000 0.991 152 E CA 1.255 57.660 56.400 0.008 0.000 0.799 152 E CB 0.173 29.892 29.700 0.033 0.000 0.748 152 E HN 0.127 nan 8.360 nan 0.000 0.449 153 V N 1.372 121.261 119.914 -0.041 0.000 2.295 153 V HA -0.251 3.863 4.120 -0.010 0.000 0.246 153 V C 2.117 178.139 176.094 -0.121 0.000 1.049 153 V CA 2.211 64.426 62.300 -0.141 0.000 1.024 153 V CB -0.573 31.055 31.823 -0.326 0.000 0.648 153 V HN 0.300 nan 8.190 nan 0.000 0.447 154 E N 0.401 120.548 120.200 -0.089 0.000 2.085 154 E HA -0.212 4.132 4.350 -0.010 0.000 0.194 154 E C 2.332 178.919 176.600 -0.022 0.000 0.994 154 E CA 1.352 57.718 56.400 -0.056 0.000 0.801 154 E CB -0.361 29.311 29.700 -0.046 0.000 0.743 154 E HN 0.608 nan 8.360 nan 0.000 0.453 155 A N 1.471 124.284 122.820 -0.011 0.000 1.902 155 A HA -0.245 4.069 4.320 -0.010 0.000 0.217 155 A C 1.950 179.548 177.584 0.023 0.000 1.181 155 A CA 1.483 53.524 52.037 0.006 0.000 0.623 155 A CB -0.403 18.603 19.000 0.009 0.000 0.818 155 A HN 0.163 nan 8.150 nan 0.000 0.443 156 E N -0.431 119.792 120.200 0.038 0.000 2.077 156 E HA -0.128 4.216 4.350 -0.010 0.000 0.193 156 E C 1.987 178.633 176.600 0.077 0.000 0.989 156 E CA 1.323 57.767 56.400 0.072 0.000 0.800 156 E CB -0.251 29.525 29.700 0.127 0.000 0.746 156 E HN 0.405 nan 8.360 nan 0.000 0.452 157 V N 1.234 121.187 119.914 0.066 0.000 2.358 157 V HA -0.246 3.868 4.120 -0.010 0.000 0.246 157 V C 2.285 178.406 176.094 0.044 0.000 1.047 157 V CA 1.781 64.123 62.300 0.069 0.000 1.035 157 V CB -0.599 31.253 31.823 0.048 0.000 0.658 157 V HN 0.309 nan 8.190 nan 0.000 0.452 158 A N -0.257 122.579 122.820 0.028 0.000 1.969 158 A HA 0.007 4.321 4.320 -0.010 0.000 0.218 158 A C 2.280 179.878 177.584 0.024 0.000 1.169 158 A CA 1.856 53.906 52.037 0.021 0.000 0.635 158 A CB -0.474 18.534 19.000 0.012 0.000 0.810 158 A HN 0.563 nan 8.150 nan 0.000 0.445 159 A N -1.186 121.652 122.820 0.029 0.000 2.081 159 A HA 0.190 4.504 4.320 -0.010 0.000 0.214 159 A C 1.974 179.577 177.584 0.033 0.000 1.158 159 A CA 1.922 53.977 52.037 0.029 0.000 0.724 159 A CB -0.287 18.731 19.000 0.030 0.000 0.826 159 A HN 0.779 nan 8.150 nan 0.000 0.463 160 T N -7.040 107.539 114.554 0.041 0.000 3.009 160 T HA 0.425 4.769 4.350 -0.010 0.000 0.267 160 T C 1.333 176.057 174.700 0.040 0.000 0.942 160 T CA 1.054 63.178 62.100 0.040 0.000 0.883 160 T CB 0.309 69.205 68.868 0.047 0.000 1.192 160 T HN 1.655 nan 8.240 nan 0.000 0.524 161 G N 0.444 109.272 108.800 0.047 0.000 2.179 161 G HA2 -0.168 3.786 3.960 -0.010 0.000 0.260 161 G HA3 -0.168 3.786 3.960 -0.010 0.000 0.260 161 G C 0.168 175.107 174.900 0.065 0.000 0.977 161 G CA 0.678 45.806 45.100 0.046 0.000 0.641 161 G HN 1.080 nan 8.290 nan 0.000 0.533 162 T N -1.459 113.150 114.554 0.090 0.000 2.648 162 T HA 0.704 5.048 4.350 -0.010 0.000 0.304 162 T C -1.402 173.433 174.700 0.224 0.000 1.312 162 T CA 0.386 62.559 62.100 0.123 0.000 1.023 162 T CB 1.394 70.272 68.868 0.016 0.000 1.612 162 T HN 1.580 nan 8.240 nan 0.000 0.487 163 Y N -0.440 119.865 120.300 0.008 0.000 2.689 163 Y HA 0.802 5.345 4.550 -0.011 0.000 0.333 163 Y C -1.567 174.352 175.900 0.031 0.000 1.208 163 Y CA -1.247 56.869 58.100 0.027 0.000 1.055 163 Y CB 0.979 39.466 38.460 0.046 0.000 1.304 163 Y HN 0.412 nan 8.280 nan 0.000 0.455 164 Q N 2.400 122.248 119.800 0.080 0.000 2.309 164 Q HA 0.526 4.860 4.340 -0.010 0.000 0.264 164 Q C -1.030 175.028 176.000 0.096 0.000 1.008 164 Q CA -0.844 54.955 55.803 -0.007 0.000 0.853 164 Q CB 2.909 31.677 28.738 0.050 0.000 1.314 164 Q HN 0.815 nan 8.270 nan 0.000 0.448 165 L N 1.647 122.895 121.223 0.043 0.000 2.375 165 L HA 0.438 4.772 4.340 -0.010 0.000 0.271 165 L C 0.772 177.692 176.870 0.083 0.000 1.107 165 L CA -0.575 54.337 54.840 0.120 0.000 0.806 165 L CB 0.714 42.825 42.059 0.086 0.000 1.146 165 L HN 0.311 nan 8.230 nan 0.000 0.447 166 R N 1.012 121.552 120.500 0.066 0.000 2.615 166 R HA 0.045 4.379 4.340 -0.010 0.000 0.270 166 R C 1.001 177.293 176.300 -0.013 0.000 1.081 166 R CA -0.427 55.682 56.100 0.016 0.000 1.154 166 R CB 0.863 31.150 30.300 -0.021 0.000 1.063 166 R HN 0.640 nan 8.270 nan 0.000 0.519 167 E N 1.108 121.302 120.200 -0.010 0.000 2.070 167 E HA -0.245 4.099 4.350 -0.010 0.000 0.197 167 E C 1.555 178.143 176.600 -0.019 0.000 1.004 167 E CA 2.168 58.559 56.400 -0.015 0.000 0.805 167 E CB 0.107 29.805 29.700 -0.002 0.000 0.744 167 E HN 0.697 nan 8.360 nan 0.000 0.451 168 S N 0.310 115.990 115.700 -0.034 0.000 2.383 168 S HA -0.211 4.253 4.470 -0.010 0.000 0.229 168 S C 1.763 176.333 174.600 -0.049 0.000 1.030 168 S CA 1.454 59.646 58.200 -0.013 0.000 1.002 168 S CB -0.369 62.832 63.200 0.002 0.000 0.829 168 S HN 0.337 nan 8.310 nan 0.000 0.467 169 E N 0.925 120.985 120.200 -0.235 0.000 2.107 169 E HA -0.004 4.340 4.350 -0.010 0.000 0.191 169 E C 2.045 178.791 176.600 0.244 0.000 0.982 169 E CA 0.941 57.278 56.400 -0.105 0.000 0.809 169 E CB -0.319 29.348 29.700 -0.055 0.000 0.756 169 E HN 0.425 nan 8.360 nan 0.000 0.459 170 L N 0.870 122.132 121.223 0.065 0.000 2.012 170 L HA -0.175 4.159 4.340 -0.010 0.000 0.210 170 L C 2.183 179.037 176.870 -0.027 0.000 1.073 170 L CA 1.477 56.289 54.840 -0.047 0.000 0.748 170 L CB -0.379 41.607 42.059 -0.122 0.000 0.891 170 L HN -0.048 nan 8.230 nan 0.000 0.431 171 V N -0.416 119.517 119.914 0.032 0.000 2.295 171 V HA -0.317 3.797 4.120 -0.010 0.000 0.246 171 V C 2.345 178.525 176.094 0.144 0.000 1.049 171 V CA 2.187 64.516 62.300 0.048 0.000 1.024 171 V CB -1.006 30.854 31.823 0.061 0.000 0.648 171 V HN 0.584 nan 8.190 nan 0.000 0.447 172 F N 2.111 122.140 119.950 0.131 0.000 2.095 172 F HA -0.062 4.458 4.527 -0.011 0.000 0.298 172 F C 2.168 178.098 175.800 0.218 0.000 1.104 172 F CA 1.751 59.880 58.000 0.215 0.000 1.232 172 F CB -0.955 38.254 39.000 0.350 0.000 0.987 172 F HN 0.121 nan 8.300 nan 0.000 0.475 173 G N -0.134 108.740 108.800 0.124 0.000 2.421 173 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.216 173 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.216 173 G C 1.840 176.582 174.900 -0.264 0.000 1.171 173 G CA 0.970 46.015 45.100 -0.091 0.000 0.775 173 G HN 0.654 nan 8.290 nan 0.000 0.543 174 A N 0.813 123.510 122.820 -0.205 0.000 1.902 174 A HA -0.031 4.283 4.320 -0.010 0.000 0.217 174 A C 2.317 179.863 177.584 -0.062 0.000 1.181 174 A CA 2.055 53.977 52.037 -0.192 0.000 0.623 174 A CB -0.375 18.550 19.000 -0.125 0.000 0.818 174 A HN 0.393 nan 8.150 nan 0.000 0.443 175 K N -0.769 119.637 120.400 0.009 0.000 2.057 175 K HA -0.141 4.173 4.320 -0.010 0.000 0.207 175 K C 2.304 178.925 176.600 0.036 0.000 1.049 175 K CA 1.378 57.774 56.287 0.182 0.000 0.931 175 K CB -0.155 32.511 32.500 0.277 0.000 0.714 175 K HN 0.392 nan 8.250 nan 0.000 0.440 176 Q N 0.170 119.813 119.800 -0.262 0.000 2.124 176 Q HA -0.096 4.238 4.340 -0.010 0.000 0.202 176 Q C 2.182 177.978 176.000 -0.340 0.000 0.977 176 Q CA 1.495 57.039 55.803 -0.431 0.000 0.850 176 Q CB -0.292 28.098 28.738 -0.579 0.000 0.901 176 Q HN 0.334 nan 8.270 nan 0.000 0.429 177 A N 0.257 122.877 122.820 -0.332 0.000 1.902 177 A HA -0.187 4.127 4.320 -0.010 0.000 0.217 177 A C 1.825 179.368 177.584 -0.067 0.000 1.181 177 A CA 1.406 53.176 52.037 -0.446 0.000 0.623 177 A CB -0.937 17.436 19.000 -1.046 0.000 0.818 177 A HN 0.529 nan 8.150 nan 0.000 0.443 178 W N 0.928 122.204 121.300 -0.040 0.000 2.379 178 W HA -0.115 4.539 4.660 -0.010 0.000 0.307 178 W C 2.358 178.800 176.519 -0.130 0.000 1.200 178 W CA 1.487 58.853 57.345 0.034 0.000 1.297 178 W CB -0.753 28.722 29.460 0.024 0.000 1.140 178 W HN 0.375 nan 8.180 nan 0.000 0.507 179 R N 0.370 120.747 120.500 -0.205 0.000 2.117 179 R HA -0.216 4.118 4.340 -0.010 0.000 0.243 179 R C 1.634 177.713 176.300 -0.368 0.000 1.143 179 R CA 1.984 57.724 56.100 -0.600 0.000 0.968 179 R CB -0.595 29.020 30.300 -1.142 0.000 0.863 179 R HN 0.106 nan 8.270 nan 0.000 0.444 180 N N 0.291 118.819 118.700 -0.288 0.000 2.463 180 N HA 0.009 4.743 4.740 -0.010 0.000 0.181 180 N C -0.246 175.145 175.510 -0.199 0.000 1.078 180 N CA 0.750 53.639 53.050 -0.268 0.000 0.902 180 N CB 0.193 38.480 38.487 -0.333 0.000 0.970 180 N HN 0.194 nan 8.380 nan 0.000 0.451 181 A N 2.076 124.846 122.820 -0.082 0.000 2.496 181 A HA 0.194 4.508 4.320 -0.010 0.000 0.278 181 A C -1.243 176.298 177.584 -0.071 0.000 1.137 181 A CA -0.866 51.141 52.037 -0.050 0.000 0.805 181 A CB 0.239 19.267 19.000 0.045 0.000 1.077 181 A HN 0.034 nan 8.150 nan 0.000 0.513 182 P HA -0.114 nan 4.420 nan 0.000 0.220 182 P C 1.033 178.278 177.300 -0.093 0.000 1.148 182 P CA 1.135 64.170 63.100 -0.108 0.000 0.803 182 P CB 0.157 31.773 31.700 -0.139 0.000 0.782 183 R N -2.055 118.352 120.500 -0.154 0.000 2.317 183 R HA 0.155 4.489 4.340 -0.010 0.000 0.208 183 R C 0.226 176.502 176.300 -0.040 0.000 0.914 183 R CA -0.140 55.876 56.100 -0.141 0.000 1.060 183 R CB -0.451 29.569 30.300 -0.467 0.000 1.015 183 R HN 0.183 nan 8.270 nan 0.000 0.498 184 C N 0.416 119.689 119.300 -0.044 0.000 2.285 184 C HA 0.250 4.704 4.460 -0.010 0.000 0.335 184 C C 1.816 176.756 174.990 -0.083 0.000 1.267 184 C CA -0.685 58.334 59.018 0.000 0.000 1.762 184 C CB 0.725 28.534 27.740 0.114 0.000 2.365 184 C HN 0.288 nan 8.230 nan 0.000 0.527 185 V N 5.899 125.732 119.914 -0.135 0.000 3.406 185 V HA 0.227 4.341 4.120 -0.010 0.000 0.263 185 V C 1.758 177.887 176.094 0.058 0.000 1.172 185 V CA 1.978 64.124 62.300 -0.257 0.000 1.140 185 V CB -0.057 31.619 31.823 -0.245 0.000 0.784 185 V HN 1.078 nan 8.190 nan 0.000 0.467 186 G N -0.611 108.247 108.800 0.097 0.000 3.371 186 G HA2 0.046 4.000 3.960 -0.010 0.000 0.248 186 G HA3 0.046 4.000 3.960 -0.010 0.000 0.248 186 G C 1.222 176.160 174.900 0.064 0.000 1.161 186 G CA -0.336 44.842 45.100 0.129 0.000 0.796 186 G HN 0.428 nan 8.290 nan 0.000 0.539 187 R N -0.217 120.221 120.500 -0.104 0.000 2.328 187 R HA 0.117 4.451 4.340 -0.010 0.000 0.207 187 R C 1.988 177.873 176.300 -0.691 0.000 1.056 187 R CA 0.168 55.895 56.100 -0.622 0.000 1.016 187 R CB -0.144 29.722 30.300 -0.724 0.000 0.872 187 R HN 0.444 nan 8.270 nan 0.000 0.471 188 I N 0.881 121.239 120.570 -0.354 0.000 2.567 188 I HA -0.245 3.919 4.170 -0.010 0.000 0.257 188 I C 1.307 177.338 176.117 -0.144 0.000 1.184 188 I CA 1.287 62.533 61.300 -0.089 0.000 1.451 188 I CB 0.162 38.193 38.000 0.052 0.000 1.089 188 I HN 0.212 nan 8.210 nan 0.000 0.441 189 Q N 0.577 120.230 119.800 -0.245 0.000 2.365 189 Q HA -0.095 4.239 4.340 -0.010 0.000 0.203 189 Q C 1.590 177.226 176.000 -0.606 0.000 0.929 189 Q CA 0.273 55.927 55.803 -0.247 0.000 0.948 189 Q CB -0.129 28.638 28.738 0.048 0.000 1.043 189 Q HN 0.767 nan 8.270 nan 0.000 0.505 190 W N 0.114 120.771 121.300 -1.072 0.000 2.305 190 W HA -0.174 4.483 4.660 -0.005 0.000 0.308 190 W C 1.239 177.526 176.519 -0.387 0.000 1.226 190 W CA 1.327 57.966 57.345 -1.177 0.000 1.253 190 W CB -1.364 27.520 29.460 -0.959 0.000 1.146 190 W HN 0.090 nan 8.180 nan 0.000 0.507 191 G N 1.255 109.391 108.800 -1.106 0.000 2.534 191 G HA2 -0.209 3.745 3.960 -0.010 0.000 0.217 191 G HA3 -0.209 3.745 3.960 -0.010 0.000 0.217 191 G C 1.580 176.275 174.900 -0.342 0.000 1.128 191 G CA 0.502 45.056 45.100 -0.911 0.000 0.784 191 G HN 0.352 nan 8.290 nan 0.000 0.542 192 K N -0.452 119.829 120.400 -0.198 0.000 2.404 192 K HA 0.218 4.532 4.320 -0.010 0.000 0.194 192 K C 0.279 176.940 176.600 0.102 0.000 1.023 192 K CA -0.596 55.677 56.287 -0.023 0.000 1.094 192 K CB 0.271 32.789 32.500 0.030 0.000 0.841 192 K HN 0.235 nan 8.250 nan 0.000 0.523 193 L N 2.087 123.423 121.223 0.187 0.000 2.499 193 L HA -0.033 4.301 4.340 -0.010 0.000 0.273 193 L C -0.140 176.743 176.870 0.022 0.000 1.195 193 L CA 0.438 55.409 54.840 0.219 0.000 0.882 193 L CB 0.440 42.718 42.059 0.366 0.000 1.133 193 L HN -0.004 nan 8.230 nan 0.000 0.483 194 Q N 3.922 123.672 119.800 -0.084 0.000 2.331 194 Q HA 0.437 4.771 4.340 -0.010 0.000 0.257 194 Q C -1.444 174.204 176.000 -0.586 0.000 0.957 194 Q CA -0.294 55.309 55.803 -0.333 0.000 0.923 194 Q CB 1.166 29.674 28.738 -0.383 0.000 1.212 194 Q HN 0.529 nan 8.270 nan 0.000 0.443 195 V N 6.293 125.906 119.914 -0.502 0.000 2.370 195 V HA 0.431 4.545 4.120 -0.010 0.000 0.279 195 V C -0.457 175.334 176.094 -0.506 0.000 1.029 195 V CA -0.430 61.612 62.300 -0.429 0.000 0.870 195 V CB 0.400 32.102 31.823 -0.202 0.000 0.984 195 V HN 0.684 nan 8.190 nan 0.000 0.451 196 F N 2.621 122.462 119.950 -0.183 0.000 2.404 196 F HA 0.360 4.881 4.527 -0.010 0.000 0.354 196 F C 0.487 176.130 175.800 -0.261 0.000 1.122 196 F CA -0.633 57.244 58.000 -0.206 0.000 1.080 196 F CB 1.347 40.223 39.000 -0.207 0.000 1.131 196 F HN 0.420 nan 8.300 nan 0.000 0.471 197 D N 3.549 123.937 120.400 -0.021 0.000 2.365 197 D HA 0.312 4.946 4.640 -0.010 0.000 0.237 197 D C 0.072 176.231 176.300 -0.235 0.000 1.190 197 D CA 0.042 53.960 54.000 -0.137 0.000 0.867 197 D CB 1.294 42.055 40.800 -0.065 0.000 1.050 197 D HN 0.601 nan 8.370 nan 0.000 0.491 198 A N 4.539 127.055 122.820 -0.506 0.000 2.630 198 A HA 0.163 4.477 4.320 -0.010 0.000 0.290 198 A C 1.612 178.935 177.584 -0.435 0.000 1.267 198 A CA -0.390 51.128 52.037 -0.865 0.000 0.950 198 A CB -0.006 17.911 19.000 -1.805 0.000 1.144 198 A HN 0.545 nan 8.150 nan 0.000 0.527 199 R N 0.638 121.010 120.500 -0.213 0.000 2.328 199 R HA -0.090 4.244 4.340 -0.010 0.000 0.207 199 R C 0.662 176.949 176.300 -0.021 0.000 1.056 199 R CA 1.203 57.255 56.100 -0.080 0.000 1.016 199 R CB 0.048 30.348 30.300 -0.001 0.000 0.872 199 R HN 0.673 nan 8.270 nan 0.000 0.471 200 D N -0.729 119.674 120.400 0.006 0.000 2.328 200 D HA -0.060 4.574 4.640 -0.010 0.000 0.221 200 D C 0.077 176.459 176.300 0.136 0.000 1.072 200 D CA -0.313 53.736 54.000 0.083 0.000 0.850 200 D CB -0.577 40.287 40.800 0.107 0.000 0.922 200 D HN -0.028 nan 8.370 nan 0.000 0.516 201 C N 1.362 120.721 119.300 0.098 0.000 2.638 201 C HA 0.202 4.656 4.460 -0.010 0.000 0.410 201 C C 1.618 176.750 174.990 0.237 0.000 1.404 201 C CA -0.259 58.863 59.018 0.173 0.000 1.651 201 C CB -0.865 26.894 27.740 0.032 0.000 2.495 201 C HN 0.300 nan 8.230 nan 0.000 0.606 202 R N 2.347 123.014 120.500 0.278 0.000 2.265 202 R HA 0.159 4.493 4.340 -0.010 0.000 0.194 202 R C 0.620 177.096 176.300 0.293 0.000 0.931 202 R CA 0.589 56.858 56.100 0.281 0.000 1.032 202 R CB 0.250 30.656 30.300 0.177 0.000 0.980 202 R HN 0.865 nan 8.270 nan 0.000 0.497 203 S N -2.580 113.307 115.700 0.311 0.000 2.643 203 S HA 0.495 4.959 4.470 -0.010 0.000 0.270 203 S C 0.406 175.149 174.600 0.239 0.000 1.166 203 S CA -0.466 57.871 58.200 0.229 0.000 0.815 203 S CB 1.284 64.574 63.200 0.150 0.000 1.139 203 S HN -0.049 nan 8.310 nan 0.000 0.472 204 A N 0.334 123.251 122.820 0.162 0.000 1.969 204 A HA -0.047 4.267 4.320 -0.010 0.000 0.218 204 A C 2.117 179.702 177.584 0.001 0.000 1.169 204 A CA 2.161 54.272 52.037 0.124 0.000 0.635 204 A CB -1.181 17.951 19.000 0.221 0.000 0.810 204 A HN 0.842 nan 8.150 nan 0.000 0.445 205 Q N 0.249 120.134 119.800 0.141 0.000 2.050 205 Q HA -0.162 4.172 4.340 -0.010 0.000 0.202 205 Q C 1.826 177.853 176.000 0.044 0.000 0.980 205 Q CA 2.211 58.081 55.803 0.112 0.000 0.840 205 Q CB -0.322 28.541 28.738 0.209 0.000 0.898 205 Q HN 0.742 nan 8.270 nan 0.000 0.424 206 E N -0.439 119.816 120.200 0.093 0.000 2.150 206 E HA -0.168 4.176 4.350 -0.010 0.000 0.193 206 E C 1.914 178.623 176.600 0.181 0.000 0.985 206 E CA 1.013 57.476 56.400 0.106 0.000 0.814 206 E CB -0.166 29.635 29.700 0.169 0.000 0.752 206 E HN 0.467 nan 8.360 nan 0.000 0.466 207 M N 0.201 119.873 119.600 0.119 0.000 2.117 207 M HA -0.176 4.298 4.480 -0.010 0.000 0.262 207 M C 2.085 178.401 176.300 0.026 0.000 1.065 207 M CA 1.335 56.632 55.300 -0.004 0.000 1.114 207 M CB -0.080 32.351 32.600 -0.283 0.000 1.361 207 M HN 0.093 nan 8.290 nan 0.000 0.408 208 F N 0.808 120.553 119.950 -0.341 0.000 2.134 208 F HA -0.177 4.344 4.527 -0.009 0.000 0.299 208 F C 2.082 177.784 175.800 -0.163 0.000 1.097 208 F CA 2.053 59.800 58.000 -0.420 0.000 1.264 208 F CB -0.892 37.537 39.000 -0.952 0.000 1.001 208 F HN 0.111 nan 8.300 nan 0.000 0.479 209 T N -0.516 113.914 114.554 -0.206 0.000 2.708 209 T HA -0.246 4.098 4.350 -0.010 0.000 0.266 209 T C 1.803 176.371 174.700 -0.220 0.000 1.037 209 T CA 1.920 63.851 62.100 -0.281 0.000 1.146 209 T CB -0.828 67.915 68.868 -0.210 0.000 0.865 209 T HN 0.362 nan 8.240 nan 0.000 0.435 210 Y N 0.870 121.136 120.300 -0.056 0.000 2.165 210 Y HA -0.093 4.450 4.550 -0.011 0.000 0.286 210 Y C 2.293 178.198 175.900 0.008 0.000 1.155 210 Y CA 0.864 58.967 58.100 0.005 0.000 1.164 210 Y CB -0.327 38.257 38.460 0.207 0.000 0.978 210 Y HN 0.175 nan 8.280 nan 0.000 0.513 211 I N -1.512 119.169 120.570 0.184 0.000 2.252 211 I HA -0.347 3.817 4.170 -0.010 0.000 0.245 211 I C 2.268 178.355 176.117 -0.050 0.000 1.102 211 I CA 0.907 62.251 61.300 0.072 0.000 1.385 211 I CB -0.515 37.505 38.000 0.033 0.000 1.064 211 I HN 0.311 nan 8.210 nan 0.000 0.414 212 C N 0.702 119.847 119.300 -0.258 0.000 2.425 212 C HA -0.115 4.339 4.460 -0.010 0.000 0.277 212 C C 2.616 177.536 174.990 -0.117 0.000 1.280 212 C CA 0.713 59.569 59.018 -0.271 0.000 1.744 212 C CB -1.421 26.019 27.740 -0.500 0.000 1.989 212 C HN 0.542 nan 8.230 nan 0.000 0.491 213 N N 0.113 118.746 118.700 -0.113 0.000 2.120 213 N HA -0.137 4.597 4.740 -0.010 0.000 0.188 213 N C 1.445 176.946 175.510 -0.016 0.000 1.024 213 N CA 1.500 54.489 53.050 -0.102 0.000 0.852 213 N CB -0.799 37.575 38.487 -0.189 0.000 1.003 213 N HN 0.745 nan 8.380 nan 0.000 0.424 214 H N 0.596 119.633 119.070 -0.055 0.000 2.290 214 H HA 0.036 4.586 4.556 -0.009 0.000 0.298 214 H C 2.115 177.520 175.328 0.128 0.000 1.087 214 H CA 1.756 57.845 56.048 0.068 0.000 1.291 214 H CB -0.144 29.675 29.762 0.095 0.000 1.369 214 H HN 0.097 nan 8.280 nan 0.000 0.492 215 I N 0.574 121.321 120.570 0.296 0.000 2.208 215 I HA -0.296 3.868 4.170 -0.010 0.000 0.245 215 I C 2.432 178.631 176.117 0.136 0.000 1.097 215 I CA 1.540 62.961 61.300 0.201 0.000 1.363 215 I CB -0.274 37.775 38.000 0.081 0.000 1.051 215 I HN 0.330 nan 8.210 nan 0.000 0.413 216 K N -0.145 120.309 120.400 0.089 0.000 2.026 216 K HA -0.231 4.084 4.320 -0.010 0.000 0.208 216 K C 2.231 178.882 176.600 0.084 0.000 1.048 216 K CA 1.765 58.087 56.287 0.060 0.000 0.929 216 K CB -0.381 32.133 32.500 0.023 0.000 0.713 216 K HN 0.260 nan 8.250 nan 0.000 0.439 217 Y N 1.283 121.583 120.300 -0.000 0.000 2.114 217 Y HA -0.250 4.292 4.550 -0.012 0.000 0.284 217 Y C 2.196 178.130 175.900 0.058 0.000 1.143 217 Y CA 1.636 59.752 58.100 0.026 0.000 1.135 217 Y CB -0.351 38.130 38.460 0.034 0.000 0.980 217 Y HN 0.045 nan 8.280 nan 0.000 0.499 218 A N -0.606 122.325 122.820 0.185 0.000 1.902 218 A HA -0.169 4.145 4.320 -0.010 0.000 0.217 218 A C 2.203 179.829 177.584 0.070 0.000 1.181 218 A CA 2.288 54.397 52.037 0.120 0.000 0.623 218 A CB -1.337 17.781 19.000 0.197 0.000 0.818 218 A HN 0.533 nan 8.150 nan 0.000 0.443 219 T N -0.332 114.271 114.554 0.083 0.000 2.737 219 T HA -0.106 4.238 4.350 -0.010 0.000 0.265 219 T C 1.093 175.804 174.700 0.018 0.000 1.038 219 T CA 1.301 63.446 62.100 0.075 0.000 1.144 219 T CB -0.425 68.491 68.868 0.079 0.000 0.866 219 T HN 0.651 nan 8.240 nan 0.000 0.434 220 N N 1.127 119.811 118.700 -0.026 0.000 2.714 220 N HA -0.251 4.483 4.740 -0.010 0.000 0.252 220 N C -0.363 175.127 175.510 -0.033 0.000 1.014 220 N CA 0.498 53.511 53.050 -0.062 0.000 0.735 220 N CB -1.322 37.088 38.487 -0.127 0.000 0.924 220 N HN 0.486 nan 8.380 nan 0.000 0.540 221 R N -2.261 118.232 120.500 -0.012 0.000 3.516 221 R HA -0.224 4.110 4.340 -0.010 0.000 0.271 221 R C 1.308 177.601 176.300 -0.012 0.000 1.098 221 R CA 1.132 57.226 56.100 -0.010 0.000 0.732 221 R CB -2.038 28.252 30.300 -0.017 0.000 1.152 221 R HN 0.983 nan 8.270 nan 0.000 0.455 222 G N -0.381 108.422 108.800 0.004 0.000 2.284 222 G HA2 -0.315 3.639 3.960 -0.010 0.000 0.216 222 G HA3 -0.315 3.639 3.960 -0.010 0.000 0.216 222 G C -0.017 174.880 174.900 -0.005 0.000 1.009 222 G CA 0.037 45.141 45.100 0.006 0.000 0.625 222 G HN 0.367 nan 8.290 nan 0.000 0.501 223 N N 2.136 120.818 118.700 -0.031 0.000 3.034 223 N HA 0.406 5.140 4.740 -0.010 0.000 0.265 223 N C 0.816 176.299 175.510 -0.045 0.000 1.166 223 N CA -0.261 52.752 53.050 -0.063 0.000 1.081 223 N CB -0.472 37.972 38.487 -0.073 0.000 1.378 223 N HN 0.425 nan 8.380 nan 0.000 0.520 224 L N 2.061 123.285 121.223 0.002 0.000 2.514 224 L HA 0.113 4.447 4.340 -0.010 0.000 0.280 224 L C 0.747 177.730 176.870 0.187 0.000 1.223 224 L CA 0.480 55.397 54.840 0.128 0.000 0.864 224 L CB 0.254 42.496 42.059 0.306 0.000 1.118 224 L HN 0.306 nan 8.230 nan 0.000 0.494 225 R N 1.378 121.994 120.500 0.193 0.000 2.532 225 R HA 0.280 4.614 4.340 -0.010 0.000 0.297 225 R C -0.448 176.004 176.300 0.253 0.000 0.984 225 R CA -0.573 55.655 56.100 0.213 0.000 0.884 225 R CB 2.156 32.419 30.300 -0.061 0.000 1.182 225 R HN 0.760 nan 8.270 nan 0.000 0.442 226 S N 1.526 117.384 115.700 0.264 0.000 2.549 226 S HA 0.625 5.089 4.470 -0.010 0.000 0.283 226 S C -0.003 174.633 174.600 0.060 0.000 1.320 226 S CA -0.437 57.799 58.200 0.061 0.000 1.058 226 S CB 1.443 64.617 63.200 -0.045 0.000 0.882 226 S HN 0.735 nan 8.310 nan 0.000 0.498 227 A N 2.635 125.445 122.820 -0.017 0.000 2.601 227 A HA 0.789 5.103 4.320 -0.010 0.000 0.291 227 A C -1.227 176.383 177.584 0.043 0.000 1.075 227 A CA -0.848 51.125 52.037 -0.106 0.000 0.671 227 A CB 1.153 20.031 19.000 -0.204 0.000 1.277 227 A HN 1.259 nan 8.150 nan 0.000 0.417 228 I N 0.443 121.019 120.570 0.010 0.000 2.656 228 I HA 0.634 4.798 4.170 -0.010 0.000 0.292 228 I C -1.179 175.012 176.117 0.124 0.000 1.144 228 I CA -0.125 61.293 61.300 0.196 0.000 1.038 228 I CB 2.377 40.444 38.000 0.111 0.000 1.244 228 I HN 0.603 nan 8.210 nan 0.000 0.420 229 T N 6.442 121.091 114.554 0.157 0.000 2.770 229 T HA 0.438 4.782 4.350 -0.010 0.000 0.283 229 T C -0.664 173.790 174.700 -0.410 0.000 0.988 229 T CA -0.356 61.680 62.100 -0.107 0.000 0.957 229 T CB 1.470 70.263 68.868 -0.124 0.000 0.930 229 T HN 0.270 nan 8.240 nan 0.000 0.443 230 V N 5.189 124.814 119.914 -0.480 0.000 2.333 230 V HA 0.443 4.557 4.120 -0.010 0.000 0.274 230 V C -0.246 175.514 176.094 -0.556 0.000 1.028 230 V CA -0.779 61.254 62.300 -0.446 0.000 0.851 230 V CB -0.094 31.466 31.823 -0.439 0.000 1.000 230 V HN 0.764 nan 8.190 nan 0.000 0.456 231 F N 5.061 124.920 119.950 -0.151 0.000 2.368 231 F HA 0.437 4.959 4.527 -0.008 0.000 0.315 231 F C -1.708 174.021 175.800 -0.118 0.000 1.145 231 F CA -2.370 55.461 58.000 -0.281 0.000 1.095 231 F CB 0.439 39.227 39.000 -0.354 0.000 1.286 231 F HN 0.302 nan 8.300 nan 0.000 0.530 232 P HA -0.068 nan 4.420 nan 0.000 0.263 232 P C -1.037 176.341 177.300 0.130 0.000 1.175 232 P CA 0.089 63.214 63.100 0.043 0.000 0.761 232 P CB 0.238 31.948 31.700 0.016 0.000 0.794 233 Q N 3.239 123.006 119.800 -0.055 0.000 2.535 233 Q HA 0.141 4.475 4.340 -0.010 0.000 0.228 233 Q C 0.120 175.993 176.000 -0.212 0.000 1.062 233 Q CA -0.590 54.921 55.803 -0.486 0.000 0.967 233 Q CB 0.711 28.818 28.738 -1.052 0.000 1.273 233 Q HN 0.319 nan 8.270 nan 0.000 0.554 234 R N 0.302 120.648 120.500 -0.257 0.000 2.438 234 R HA 0.316 4.650 4.340 -0.010 0.000 0.287 234 R C -0.984 175.238 176.300 -0.129 0.000 1.077 234 R CA -0.042 55.985 56.100 -0.121 0.000 1.034 234 R CB 0.255 30.489 30.300 -0.110 0.000 0.993 234 R HN 0.842 nan 8.270 nan 0.000 0.459 235 C N 3.278 122.540 119.300 -0.064 0.000 3.086 235 C HA 0.657 5.111 4.460 -0.010 0.000 0.311 235 C C -2.653 172.321 174.990 -0.026 0.000 1.260 235 C CA -2.218 56.769 59.018 -0.052 0.000 1.426 235 C CB 1.737 29.453 27.740 -0.040 0.000 1.826 235 C HN 0.768 nan 8.230 nan 0.000 0.474 236 P HA 0.335 nan 4.420 nan 0.000 0.267 236 P C 0.792 178.090 177.300 -0.004 0.000 1.200 236 P CA 1.691 64.785 63.100 -0.010 0.000 0.772 236 P CB 0.318 32.016 31.700 -0.004 0.000 0.855 237 G N 1.357 110.155 108.800 -0.003 0.000 2.314 237 G HA2 -0.245 3.709 3.960 -0.010 0.000 0.292 237 G HA3 -0.245 3.709 3.960 -0.010 0.000 0.292 237 G C 0.036 174.936 174.900 -0.001 0.000 1.059 237 G CA 0.517 45.616 45.100 -0.001 0.000 0.982 237 G HN 0.978 nan 8.290 nan 0.000 0.505 238 R N -1.014 119.483 120.500 -0.006 0.000 3.329 238 R HA 0.476 4.810 4.340 -0.010 0.000 0.251 238 R C 0.564 176.854 176.300 -0.017 0.000 1.023 238 R CA -0.100 55.993 56.100 -0.010 0.000 1.009 238 R CB -0.111 30.189 30.300 0.000 0.000 1.250 238 R HN 0.964 nan 8.270 nan 0.000 0.518 239 G N 1.341 110.121 108.800 -0.033 0.000 2.653 239 G HA2 0.234 4.188 3.960 -0.010 0.000 0.265 239 G HA3 0.234 4.188 3.960 -0.010 0.000 0.265 239 G C -0.764 174.111 174.900 -0.042 0.000 1.237 239 G CA -0.345 44.733 45.100 -0.036 0.000 0.946 239 G HN 0.616 nan 8.290 nan 0.000 0.522 240 D N -0.925 119.462 120.400 -0.021 0.000 2.228 240 D HA 0.360 4.994 4.640 -0.010 0.000 0.247 240 D C -0.624 175.686 176.300 0.016 0.000 0.995 240 D CA -0.109 53.910 54.000 0.031 0.000 0.903 240 D CB 1.726 42.561 40.800 0.059 0.000 1.205 240 D HN 0.077 nan 8.370 nan 0.000 0.459 241 F N 1.337 121.314 119.950 0.045 0.000 2.412 241 F HA 0.289 4.811 4.527 -0.009 0.000 0.348 241 F C 1.058 176.892 175.800 0.057 0.000 1.102 241 F CA 0.134 58.151 58.000 0.028 0.000 1.196 241 F CB 0.688 39.692 39.000 0.007 0.000 1.144 241 F HN -0.164 nan 8.300 nan 0.000 0.541 242 R N 3.862 124.507 120.500 0.242 0.000 2.626 242 R HA 0.478 4.812 4.340 -0.010 0.000 0.274 242 R C -1.378 175.096 176.300 0.290 0.000 1.031 242 R CA -0.793 55.452 56.100 0.242 0.000 0.898 242 R CB 2.088 32.526 30.300 0.231 0.000 1.222 242 R HN 0.623 nan 8.270 nan 0.000 0.455 243 I N 2.251 122.969 120.570 0.246 0.000 2.328 243 I HA 0.168 4.332 4.170 -0.010 0.000 0.287 243 I C 0.499 176.826 176.117 0.351 0.000 1.012 243 I CA -0.455 60.992 61.300 0.244 0.000 1.195 243 I CB 1.070 39.147 38.000 0.129 0.000 1.350 243 I HN 0.532 nan 8.210 nan 0.000 0.464 244 W N 3.467 124.824 121.300 0.095 0.000 2.374 244 W HA -0.100 4.554 4.660 -0.011 0.000 0.288 244 W C 0.964 177.606 176.519 0.204 0.000 1.218 244 W CA 0.115 57.589 57.345 0.215 0.000 1.245 244 W CB -0.916 28.638 29.460 0.156 0.000 1.126 244 W HN 0.406 nan 8.180 nan 0.000 0.545 245 N N 0.126 119.000 118.700 0.290 0.000 2.492 245 N HA 0.011 4.745 4.740 -0.010 0.000 0.260 245 N C 1.349 176.933 175.510 0.124 0.000 1.215 245 N CA 0.860 54.001 53.050 0.152 0.000 0.923 245 N CB 0.767 39.282 38.487 0.046 0.000 1.092 245 N HN -0.086 nan 8.380 nan 0.000 0.448 246 S N 0.993 116.759 115.700 0.111 0.000 2.428 246 S HA -0.056 4.408 4.470 -0.010 0.000 0.230 246 S C 0.319 174.929 174.600 0.016 0.000 1.014 246 S CA 0.733 58.987 58.200 0.090 0.000 0.957 246 S CB 0.048 63.326 63.200 0.129 0.000 0.784 246 S HN 0.660 nan 8.310 nan 0.000 0.499 247 Q N -0.821 118.970 119.800 -0.015 0.000 2.456 247 Q HA 0.497 4.831 4.340 -0.010 0.000 0.284 247 Q C 0.199 176.124 176.000 -0.125 0.000 1.061 247 Q CA -0.575 55.176 55.803 -0.087 0.000 0.799 247 Q CB 1.900 30.610 28.738 -0.047 0.000 1.445 247 Q HN 0.098 nan 8.270 nan 0.000 0.411 248 L N 0.070 121.195 121.223 -0.163 0.000 2.131 248 L HA -0.000 4.334 4.340 -0.010 0.000 0.210 248 L C 0.418 177.156 176.870 -0.219 0.000 1.092 248 L CA 0.926 55.674 54.840 -0.153 0.000 0.759 248 L CB 0.072 42.042 42.059 -0.148 0.000 0.903 248 L HN 0.269 nan 8.230 nan 0.000 0.435 249 V N 1.089 120.778 119.914 -0.375 0.000 2.407 249 V HA 0.464 4.578 4.120 -0.010 0.000 0.291 249 V C -0.265 175.301 176.094 -0.879 0.000 1.018 249 V CA -0.652 61.249 62.300 -0.664 0.000 0.842 249 V CB 1.611 32.871 31.823 -0.938 0.000 0.996 249 V HN 0.188 nan 8.190 nan 0.000 0.426 250 R N 3.124 123.259 120.500 -0.609 0.000 2.668 250 R HA 0.494 4.828 4.340 -0.010 0.000 0.272 250 R C -1.652 174.471 176.300 -0.295 0.000 1.019 250 R CA -0.737 55.128 56.100 -0.392 0.000 0.894 250 R CB 2.546 32.765 30.300 -0.135 0.000 1.228 250 R HN 0.633 nan 8.270 nan 0.000 0.460 251 Y N 0.335 120.641 120.300 0.010 0.000 2.323 251 Y HA 0.419 4.963 4.550 -0.010 0.000 0.331 251 Y C 1.047 176.932 175.900 -0.025 0.000 1.092 251 Y CA -0.837 57.286 58.100 0.038 0.000 1.150 251 Y CB 1.664 40.220 38.460 0.160 0.000 1.200 251 Y HN 0.662 nan 8.280 nan 0.000 0.472 252 A N 2.039 124.911 122.820 0.086 0.000 2.448 252 A HA 0.483 4.797 4.320 -0.010 0.000 0.239 252 A C 0.520 177.884 177.584 -0.366 0.000 1.080 252 A CA 0.344 52.267 52.037 -0.191 0.000 0.779 252 A CB -0.205 18.636 19.000 -0.264 0.000 1.026 252 A HN 0.919 nan 8.150 nan 0.000 0.499 253 G N 0.432 108.971 108.800 -0.435 0.000 2.782 253 G HA2 0.538 4.492 3.960 -0.010 0.000 0.289 253 G HA3 0.538 4.492 3.960 -0.010 0.000 0.289 253 G C -1.223 173.495 174.900 -0.303 0.000 1.463 253 G CA -0.269 44.634 45.100 -0.328 0.000 1.019 253 G HN 0.497 nan 8.290 nan 0.000 0.536 254 Y N 1.569 121.889 120.300 0.034 0.000 2.353 254 Y HA 0.421 4.965 4.550 -0.010 0.000 0.340 254 Y C 1.104 177.009 175.900 0.009 0.000 0.972 254 Y CA -1.055 57.064 58.100 0.032 0.000 1.157 254 Y CB 1.162 39.637 38.460 0.025 0.000 1.157 254 Y HN 0.306 nan 8.280 nan 0.000 0.495 255 R N 3.485 124.073 120.500 0.147 0.000 2.343 255 R HA 0.117 4.451 4.340 -0.010 0.000 0.326 255 R C -0.217 176.130 176.300 0.078 0.000 1.055 255 R CA -0.432 55.719 56.100 0.085 0.000 0.961 255 R CB 0.410 30.748 30.300 0.063 0.000 0.978 255 R HN 0.586 nan 8.270 nan 0.000 0.443 256 Q N 2.142 121.977 119.800 0.059 0.000 2.354 256 Q HA 0.001 4.335 4.340 -0.010 0.000 0.244 256 Q C 1.021 177.036 176.000 0.024 0.000 0.969 256 Q CA 0.060 55.885 55.803 0.037 0.000 0.885 256 Q CB 0.885 29.640 28.738 0.028 0.000 1.241 256 Q HN 0.547 nan 8.270 nan 0.000 0.461 257 Q N 0.901 120.709 119.800 0.014 0.000 2.234 257 Q HA -0.166 4.168 4.340 -0.010 0.000 0.206 257 Q C 0.662 176.668 176.000 0.010 0.000 0.980 257 Q CA 1.442 57.251 55.803 0.010 0.000 0.869 257 Q CB 0.206 28.945 28.738 0.002 0.000 0.912 257 Q HN 0.666 nan 8.270 nan 0.000 0.436 258 D N -1.537 118.869 120.400 0.009 0.000 2.324 258 D HA 0.006 4.640 4.640 -0.010 0.000 0.235 258 D C 1.103 177.410 176.300 0.012 0.000 1.095 258 D CA 0.833 54.838 54.000 0.009 0.000 0.871 258 D CB 0.441 41.245 40.800 0.006 0.000 0.906 258 D HN 0.328 nan 8.370 nan 0.000 0.522 259 G N 1.009 109.819 108.800 0.016 0.000 2.299 259 G HA2 -0.351 3.603 3.960 -0.010 0.000 0.237 259 G HA3 -0.351 3.603 3.960 -0.010 0.000 0.237 259 G C 0.614 175.526 174.900 0.020 0.000 1.027 259 G CA 0.424 45.535 45.100 0.019 0.000 0.619 259 G HN 0.727 nan 8.290 nan 0.000 0.513 260 S N -0.665 115.046 115.700 0.019 0.000 2.633 260 S HA 0.671 5.135 4.470 -0.010 0.000 0.257 260 S C 0.051 174.662 174.600 0.019 0.000 1.265 260 S CA 0.254 58.464 58.200 0.017 0.000 0.980 260 S CB 1.993 65.201 63.200 0.014 0.000 1.017 260 S HN 1.240 nan 8.310 nan 0.000 0.577 261 V N 0.998 120.916 119.914 0.006 0.000 2.623 261 V HA 0.503 4.617 4.120 -0.010 0.000 0.304 261 V C -0.147 175.937 176.094 -0.017 0.000 1.054 261 V CA -0.772 61.528 62.300 0.001 0.000 0.882 261 V CB 1.627 33.434 31.823 -0.028 0.000 1.002 261 V HN 0.944 nan 8.190 nan 0.000 0.424 262 R N 3.297 123.820 120.500 0.038 0.000 2.207 262 R HA 0.670 5.004 4.340 -0.010 0.000 0.334 262 R C 0.569 176.862 176.300 -0.012 0.000 1.013 262 R CA 0.965 57.097 56.100 0.054 0.000 0.858 262 R CB 0.807 31.205 30.300 0.164 0.000 1.094 262 R HN 1.232 nan 8.270 nan 0.000 0.457 263 G N 3.015 111.720 108.800 -0.158 0.000 2.445 263 G HA2 -0.242 3.712 3.960 -0.010 0.000 0.212 263 G HA3 -0.242 3.712 3.960 -0.010 0.000 0.212 263 G C -1.343 173.204 174.900 -0.589 0.000 1.217 263 G CA -0.158 44.774 45.100 -0.280 0.000 1.002 263 G HN 0.637 nan 8.290 nan 0.000 0.574 264 D N 1.531 121.704 120.400 -0.379 0.000 2.347 264 D HA 0.550 5.184 4.640 -0.010 0.000 0.235 264 D C -1.012 175.189 176.300 -0.164 0.000 1.149 264 D CA -1.944 51.854 54.000 -0.337 0.000 0.850 264 D CB 1.474 42.369 40.800 0.158 0.000 1.061 264 D HN -0.016 nan 8.370 nan 0.000 0.487 265 P HA -0.089 nan 4.420 nan 0.000 0.219 265 P C 0.861 178.173 177.300 0.020 0.000 1.146 265 P CA 0.929 63.994 63.100 -0.057 0.000 0.808 265 P CB 0.280 31.955 31.700 -0.042 0.000 0.779 266 A N -0.531 122.320 122.820 0.052 0.000 2.121 266 A HA -0.115 4.199 4.320 -0.010 0.000 0.218 266 A C 1.594 179.242 177.584 0.107 0.000 1.154 266 A CA 1.305 53.409 52.037 0.111 0.000 0.679 266 A CB -0.854 18.236 19.000 0.151 0.000 0.795 266 A HN 0.152 nan 8.150 nan 0.000 0.458 267 N N -0.336 118.406 118.700 0.071 0.000 2.238 267 N HA 0.138 4.872 4.740 -0.010 0.000 0.222 267 N C 1.109 176.624 175.510 0.008 0.000 1.133 267 N CA 0.180 53.260 53.050 0.050 0.000 0.854 267 N CB 0.597 39.109 38.487 0.042 0.000 1.041 267 N HN 0.200 nan 8.380 nan 0.000 0.510 268 V N 1.020 120.944 119.914 0.016 0.000 2.255 268 V HA -0.246 3.868 4.120 -0.010 0.000 0.247 268 V C 2.430 178.536 176.094 0.020 0.000 1.051 268 V CA 1.803 64.110 62.300 0.012 0.000 1.018 268 V CB -0.291 31.550 31.823 0.030 0.000 0.641 268 V HN 0.377 nan 8.190 nan 0.000 0.445 269 E N -0.364 119.859 120.200 0.037 0.000 2.051 269 E HA -0.267 4.077 4.350 -0.010 0.000 0.192 269 E C 2.137 178.682 176.600 -0.092 0.000 0.991 269 E CA 1.784 58.189 56.400 0.009 0.000 0.799 269 E CB -0.176 29.585 29.700 0.101 0.000 0.748 269 E HN 0.494 nan 8.360 nan 0.000 0.449 270 I N 0.672 121.201 120.570 -0.069 0.000 2.394 270 I HA -0.193 3.971 4.170 -0.010 0.000 0.251 270 I C 2.035 178.095 176.117 -0.094 0.000 1.136 270 I CA 1.452 62.678 61.300 -0.124 0.000 1.425 270 I CB -0.296 37.685 38.000 -0.032 0.000 1.079 270 I HN 0.075 nan 8.210 nan 0.000 0.425 271 T N 0.362 114.889 114.554 -0.045 0.000 2.737 271 T HA -0.157 4.187 4.350 -0.010 0.000 0.265 271 T C 1.710 176.482 174.700 0.119 0.000 1.038 271 T CA 1.757 63.868 62.100 0.019 0.000 1.144 271 T CB -0.240 68.634 68.868 0.010 0.000 0.866 271 T HN 0.468 nan 8.240 nan 0.000 0.434 272 E N 0.639 120.881 120.200 0.070 0.000 2.204 272 E HA 0.005 4.349 4.350 -0.010 0.000 0.194 272 E C 2.135 178.766 176.600 0.053 0.000 0.989 272 E CA 0.590 57.038 56.400 0.080 0.000 0.824 272 E CB -0.194 29.534 29.700 0.046 0.000 0.756 272 E HN 0.425 nan 8.360 nan 0.000 0.477 273 L N 0.105 121.318 121.223 -0.016 0.000 2.072 273 L HA -0.160 4.174 4.340 -0.010 0.000 0.205 273 L C 2.487 179.412 176.870 0.093 0.000 1.079 273 L CA 0.590 55.429 54.840 -0.001 0.000 0.752 273 L CB -0.280 41.681 42.059 -0.165 0.000 0.906 273 L HN 0.285 nan 8.230 nan 0.000 0.436 274 C N -0.019 119.301 119.300 0.034 0.000 2.425 274 C HA -0.135 4.319 4.460 -0.010 0.000 0.277 274 C C 2.727 177.881 174.990 0.273 0.000 1.280 274 C CA 0.436 59.482 59.018 0.047 0.000 1.744 274 C CB -0.601 27.035 27.740 -0.172 0.000 1.989 274 C HN 0.414 nan 8.230 nan 0.000 0.491 275 I N 0.505 121.273 120.570 0.331 0.000 2.179 275 I HA -0.280 3.884 4.170 -0.010 0.000 0.242 275 I C 2.718 178.916 176.117 0.134 0.000 1.088 275 I CA 1.605 63.073 61.300 0.280 0.000 1.357 275 I CB -0.659 37.470 38.000 0.215 0.000 1.051 275 I HN 0.461 nan 8.210 nan 0.000 0.409 276 Q N -0.060 119.790 119.800 0.084 0.000 2.096 276 Q HA -0.225 4.109 4.340 -0.010 0.000 0.204 276 Q C 1.716 177.650 176.000 -0.110 0.000 0.982 276 Q CA 1.311 57.098 55.803 -0.027 0.000 0.850 276 Q CB -0.254 28.446 28.738 -0.063 0.000 0.901 276 Q HN 0.617 nan 8.270 nan 0.000 0.422 277 H N -1.194 117.855 119.070 -0.035 0.000 2.556 277 H HA 0.088 4.638 4.556 -0.010 0.000 0.273 277 H C 0.829 176.129 175.328 -0.048 0.000 1.030 277 H CA 0.827 56.829 56.048 -0.076 0.000 1.156 277 H CB 0.347 30.014 29.762 -0.159 0.000 1.326 277 H HN 0.528 nan 8.280 nan 0.000 0.609 278 G N 0.557 109.395 108.800 0.063 0.000 2.138 278 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.193 278 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.193 278 G C -0.317 174.655 174.900 0.120 0.000 0.998 278 G CA -0.099 45.031 45.100 0.049 0.000 0.668 278 G HN 0.382 nan 8.290 nan 0.000 0.516 279 W N 2.188 123.470 121.300 -0.030 0.000 2.315 279 W HA 0.671 5.325 4.660 -0.009 0.000 0.316 279 W C 0.230 176.744 176.519 -0.007 0.000 1.211 279 W CA -0.191 57.141 57.345 -0.022 0.000 1.201 279 W CB 1.077 30.533 29.460 -0.007 0.000 1.184 279 W HN 0.049 nan 8.180 nan 0.000 0.544 280 T N 9.492 123.707 114.554 -0.565 0.000 2.739 280 T HA 0.193 4.537 4.350 -0.010 0.000 0.298 280 T C -2.134 171.802 174.700 -1.274 0.000 0.929 280 T CA -0.913 60.809 62.100 -0.630 0.000 1.014 280 T CB 0.324 68.976 68.868 -0.360 0.000 0.914 280 T HN 0.221 nan 8.240 nan 0.000 0.509 281 P HA 0.267 nan 4.420 nan 0.000 0.271 281 P C 0.470 177.354 177.300 -0.692 0.000 1.218 281 P CA -0.222 62.127 63.100 -1.251 0.000 0.780 281 P CB 0.988 32.378 31.700 -0.517 0.000 0.901 282 G N 1.615 110.166 108.800 -0.415 0.000 2.630 282 G HA2 0.261 4.215 3.960 -0.010 0.000 0.223 282 G HA3 0.261 4.215 3.960 -0.010 0.000 0.223 282 G C 0.365 174.980 174.900 -0.474 0.000 1.434 282 G CA -0.417 44.550 45.100 -0.220 0.000 1.057 282 G HN 0.692 nan 8.290 nan 0.000 0.570 283 N N -1.147 117.402 118.700 -0.251 0.000 2.162 283 N HA 0.171 4.905 4.740 -0.010 0.000 0.232 283 N C 0.399 175.910 175.510 0.001 0.000 1.361 283 N CA 0.191 53.052 53.050 -0.315 0.000 0.786 283 N CB 0.129 38.465 38.487 -0.251 0.000 1.290 283 N HN 0.674 nan 8.380 nan 0.000 0.505 284 G N 0.422 109.322 108.800 0.167 0.000 2.522 284 G HA2 0.383 4.337 3.960 -0.010 0.000 0.304 284 G HA3 0.383 4.337 3.960 -0.010 0.000 0.304 284 G C 0.476 175.474 174.900 0.164 0.000 1.210 284 G CA -0.670 44.526 45.100 0.160 0.000 0.960 284 G HN 0.128 nan 8.290 nan 0.000 0.497 285 R N -1.143 119.353 120.500 -0.008 0.000 2.246 285 R HA 0.130 4.464 4.340 -0.010 0.000 0.199 285 R C -0.182 175.717 176.300 -0.669 0.000 0.984 285 R CA 0.630 56.551 56.100 -0.297 0.000 1.015 285 R CB 0.140 30.175 30.300 -0.441 0.000 0.930 285 R HN 0.388 nan 8.270 nan 0.000 0.475 286 F N 0.747 120.649 119.950 -0.081 0.000 2.623 286 F HA 0.257 4.778 4.527 -0.010 0.000 0.361 286 F C -0.733 174.969 175.800 -0.163 0.000 1.469 286 F CA -1.207 56.476 58.000 -0.530 0.000 1.126 286 F CB 0.589 39.108 39.000 -0.801 0.000 1.221 286 F HN -0.277 nan 8.300 nan 0.000 0.536 287 D N 1.574 122.112 120.400 0.230 0.000 2.316 287 D HA 0.200 4.834 4.640 -0.010 0.000 0.245 287 D C 0.157 176.701 176.300 0.408 0.000 1.171 287 D CA 0.063 54.273 54.000 0.351 0.000 0.856 287 D CB 2.265 43.335 40.800 0.451 0.000 1.090 287 D HN -0.058 nan 8.370 nan 0.000 0.476 288 V N 4.115 124.247 119.914 0.363 0.000 2.450 288 V HA -0.010 4.104 4.120 -0.010 0.000 0.281 288 V C 1.068 177.193 176.094 0.051 0.000 1.019 288 V CA -0.250 62.167 62.300 0.196 0.000 1.062 288 V CB -0.014 31.883 31.823 0.123 0.000 0.979 288 V HN 0.349 nan 8.190 nan 0.000 0.477 289 L N 8.526 129.687 121.223 -0.103 0.000 2.467 289 L HA 0.284 4.618 4.340 -0.010 0.000 0.270 289 L C -1.569 175.080 176.870 -0.369 0.000 1.205 289 L CA -1.188 53.435 54.840 -0.361 0.000 0.828 289 L CB 0.688 42.547 42.059 -0.333 0.000 1.101 289 L HN 0.481 nan 8.230 nan 0.000 0.479 290 P HA 0.216 nan 4.420 nan 0.000 0.278 290 P C -1.109 176.035 177.300 -0.260 0.000 1.258 290 P CA -0.547 62.319 63.100 -0.390 0.000 0.811 290 P CB 0.999 32.349 31.700 -0.583 0.000 1.063 291 L N 1.345 122.502 121.223 -0.110 0.000 2.305 291 L HA 0.264 4.598 4.340 -0.010 0.000 0.281 291 L C 0.425 177.262 176.870 -0.054 0.000 1.085 291 L CA -0.850 53.969 54.840 -0.034 0.000 0.813 291 L CB 0.608 42.721 42.059 0.090 0.000 1.157 291 L HN 0.223 nan 8.230 nan 0.000 0.436 292 L N 5.698 126.870 121.223 -0.086 0.000 2.321 292 L HA 0.414 4.748 4.340 -0.010 0.000 0.272 292 L C -0.430 176.340 176.870 -0.166 0.000 1.050 292 L CA 0.009 54.712 54.840 -0.229 0.000 0.893 292 L CB 0.475 42.331 42.059 -0.338 0.000 1.272 292 L HN 0.390 nan 8.230 nan 0.000 0.435 293 L N 3.699 124.891 121.223 -0.051 0.000 2.289 293 L HA 0.495 4.829 4.340 -0.010 0.000 0.285 293 L C 0.090 176.932 176.870 -0.047 0.000 1.049 293 L CA -0.319 54.526 54.840 0.009 0.000 0.804 293 L CB 1.359 43.445 42.059 0.046 0.000 1.195 293 L HN 0.529 nan 8.230 nan 0.000 0.428 294 Q N 2.862 122.672 119.800 0.016 0.000 2.333 294 Q HA 0.671 5.005 4.340 -0.010 0.000 0.265 294 Q C -1.121 174.859 176.000 -0.033 0.000 0.989 294 Q CA -0.603 55.210 55.803 0.016 0.000 0.842 294 Q CB 2.104 30.983 28.738 0.234 0.000 1.262 294 Q HN 0.786 nan 8.270 nan 0.000 0.451 295 A N 4.993 127.726 122.820 -0.145 0.000 2.282 295 A HA 0.689 5.003 4.320 -0.010 0.000 0.319 295 A C -2.476 174.853 177.584 -0.424 0.000 1.121 295 A CA -1.802 49.968 52.037 -0.445 0.000 0.836 295 A CB 0.407 19.239 19.000 -0.279 0.000 1.146 295 A HN 0.638 nan 8.150 nan 0.000 0.494 296 P HA 0.052 nan 4.420 nan 0.000 0.262 296 P C -0.792 176.405 177.300 -0.171 0.000 1.182 296 P CA 0.740 63.638 63.100 -0.337 0.000 0.761 296 P CB 0.111 31.604 31.700 -0.345 0.000 0.795 297 D N 0.494 120.840 120.400 -0.089 0.000 2.708 297 D HA -0.181 4.453 4.640 -0.010 0.000 0.236 297 D C -0.146 176.132 176.300 -0.036 0.000 1.146 297 D CA 1.271 55.246 54.000 -0.042 0.000 0.662 297 D CB -0.608 40.170 40.800 -0.036 0.000 1.059 297 D HN 0.471 nan 8.370 nan 0.000 0.428 298 E N -0.148 120.029 120.200 -0.038 0.000 2.331 298 E HA 0.349 4.693 4.350 -0.010 0.000 0.275 298 E C -2.300 174.293 176.600 -0.013 0.000 0.895 298 E CA -1.460 54.921 56.400 -0.032 0.000 0.753 298 E CB 2.531 32.196 29.700 -0.059 0.000 1.216 298 E HN -0.057 nan 8.360 nan 0.000 0.434 299 P HA 0.197 nan 4.420 nan 0.000 0.272 299 P C -2.453 174.763 177.300 -0.139 0.000 1.223 299 P CA -1.193 61.897 63.100 -0.016 0.000 0.784 299 P CB -0.307 31.401 31.700 0.014 0.000 0.923 300 P HA 0.082 nan 4.420 nan 0.000 0.265 300 P C -0.307 176.712 177.300 -0.469 0.000 1.193 300 P CA 0.504 63.220 63.100 -0.639 0.000 0.765 300 P CB 0.752 31.507 31.700 -1.577 0.000 0.823 301 E N 2.144 122.156 120.200 -0.313 0.000 2.179 301 E HA 0.346 4.690 4.350 -0.010 0.000 0.275 301 E C -0.958 175.413 176.600 -0.381 0.000 0.945 301 E CA -1.061 55.161 56.400 -0.297 0.000 0.792 301 E CB 0.966 30.561 29.700 -0.176 0.000 1.125 301 E HN 0.243 nan 8.360 nan 0.000 0.397 302 L N 4.737 125.663 121.223 -0.495 0.000 2.349 302 L HA 0.396 4.730 4.340 -0.010 0.000 0.275 302 L C -1.401 175.014 176.870 -0.760 0.000 1.115 302 L CA 0.470 55.041 54.840 -0.448 0.000 0.820 302 L CB 0.288 42.176 42.059 -0.284 0.000 1.135 302 L HN 0.491 nan 8.230 nan 0.000 0.445 303 F N 4.869 124.606 119.950 -0.356 0.000 2.573 303 F HA 0.440 4.961 4.527 -0.009 0.000 0.316 303 F C -0.646 174.915 175.800 -0.398 0.000 1.148 303 F CA -0.601 57.055 58.000 -0.574 0.000 0.940 303 F CB 1.402 39.774 39.000 -1.046 0.000 1.214 303 F HN 0.142 nan 8.300 nan 0.000 0.448 304 L N 4.678 125.828 121.223 -0.123 0.000 2.276 304 L HA 0.430 4.764 4.340 -0.010 0.000 0.286 304 L C -0.405 176.585 176.870 0.200 0.000 1.061 304 L CA -0.660 54.198 54.840 0.031 0.000 0.807 304 L CB 1.047 43.148 42.059 0.069 0.000 1.177 304 L HN 0.508 nan 8.230 nan 0.000 0.429 305 L N 5.500 126.854 121.223 0.219 0.000 2.360 305 L HA 0.240 4.574 4.340 -0.010 0.000 0.276 305 L C -1.930 175.050 176.870 0.183 0.000 1.121 305 L CA -1.707 53.293 54.840 0.266 0.000 0.845 305 L CB 0.414 42.561 42.059 0.147 0.000 1.143 305 L HN 0.324 nan 8.230 nan 0.000 0.452 306 P HA 0.064 nan 4.420 nan 0.000 0.263 306 P C -2.017 175.337 177.300 0.090 0.000 1.195 306 P CA -0.925 62.249 63.100 0.123 0.000 0.762 306 P CB 0.373 32.134 31.700 0.101 0.000 0.799 307 P HA -0.246 nan 4.420 nan 0.000 0.217 307 P C 1.336 178.672 177.300 0.060 0.000 1.148 307 P CA 1.370 64.517 63.100 0.077 0.000 0.834 307 P CB -0.165 31.582 31.700 0.079 0.000 0.783 308 E N -0.179 120.052 120.200 0.052 0.000 2.338 308 E HA -0.124 4.220 4.350 -0.010 0.000 0.197 308 E C 1.658 178.278 176.600 0.033 0.000 1.007 308 E CA 0.967 57.390 56.400 0.038 0.000 0.849 308 E CB -0.968 28.751 29.700 0.032 0.000 0.774 308 E HN 0.328 nan 8.360 nan 0.000 0.506 309 L N 0.922 122.166 121.223 0.036 0.000 2.446 309 L HA 0.104 4.438 4.340 -0.010 0.000 0.219 309 L C 0.696 177.586 176.870 0.034 0.000 1.116 309 L CA 0.044 54.900 54.840 0.027 0.000 0.844 309 L CB 0.527 42.595 42.059 0.014 0.000 0.970 309 L HN -0.100 nan 8.230 nan 0.000 0.457 310 V N 2.270 122.207 119.914 0.039 0.000 2.284 310 V HA 0.134 4.248 4.120 -0.010 0.000 0.260 310 V C 0.071 176.200 176.094 0.058 0.000 1.084 310 V CA -0.521 61.803 62.300 0.040 0.000 0.894 310 V CB 1.034 32.873 31.823 0.028 0.000 1.119 310 V HN 0.052 nan 8.190 nan 0.000 0.484 311 L N 5.544 126.806 121.223 0.066 0.000 2.410 311 L HA 0.397 4.731 4.340 -0.010 0.000 0.273 311 L C 0.212 177.129 176.870 0.078 0.000 1.144 311 L CA 0.817 55.692 54.840 0.058 0.000 0.863 311 L CB 0.297 42.387 42.059 0.052 0.000 1.140 311 L HN 0.653 nan 8.230 nan 0.000 0.463 312 E N 3.180 123.403 120.200 0.037 0.000 2.336 312 E HA 0.614 4.958 4.350 -0.010 0.000 0.267 312 E C -1.478 175.071 176.600 -0.085 0.000 0.906 312 E CA -1.027 55.389 56.400 0.027 0.000 0.781 312 E CB 2.456 32.197 29.700 0.067 0.000 1.261 312 E HN 0.361 nan 8.360 nan 0.000 0.436 313 V N 3.050 122.872 119.914 -0.154 0.000 2.407 313 V HA 0.330 4.444 4.120 -0.010 0.000 0.291 313 V C -2.308 173.699 176.094 -0.145 0.000 1.018 313 V CA -1.831 60.310 62.300 -0.265 0.000 0.842 313 V CB 1.484 32.879 31.823 -0.715 0.000 0.996 313 V HN 0.549 nan 8.190 nan 0.000 0.426 314 P HA 0.289 nan 4.420 nan 0.000 0.281 314 P C -0.816 176.481 177.300 -0.007 0.000 1.252 314 P CA -0.174 62.889 63.100 -0.062 0.000 0.778 314 P CB 1.128 32.803 31.700 -0.041 0.000 0.895 315 L N 3.757 125.012 121.223 0.053 0.000 2.290 315 L HA 0.402 4.736 4.340 -0.010 0.000 0.284 315 L C 1.159 178.174 176.870 0.241 0.000 1.078 315 L CA -0.150 54.784 54.840 0.157 0.000 0.815 315 L CB 0.411 42.626 42.059 0.260 0.000 1.162 315 L HN 0.509 nan 8.230 nan 0.000 0.435 316 E N 1.959 122.262 120.200 0.171 0.000 2.416 316 E HA 0.436 4.780 4.350 -0.010 0.000 0.273 316 E C -1.357 175.218 176.600 -0.041 0.000 0.935 316 E CA -0.958 55.545 56.400 0.171 0.000 0.784 316 E CB 2.293 32.083 29.700 0.150 0.000 1.301 316 E HN 0.475 nan 8.360 nan 0.000 0.454 317 H N 1.110 120.011 119.070 -0.282 0.000 2.529 317 H HA 0.258 4.808 4.556 -0.010 0.000 0.348 317 H C -1.825 173.167 175.328 -0.561 0.000 1.152 317 H CA -2.346 53.379 56.048 -0.539 0.000 1.202 317 H CB 2.146 31.518 29.762 -0.649 0.000 1.562 317 H HN 0.429 nan 8.280 nan 0.000 0.515 318 P HA -0.096 nan 4.420 nan 0.000 0.222 318 P C 0.888 178.039 177.300 -0.248 0.000 1.147 318 P CA 1.492 64.108 63.100 -0.806 0.000 0.790 318 P CB 0.522 31.710 31.700 -0.852 0.000 0.780 319 T N -4.391 110.193 114.554 0.051 0.000 3.010 319 T HA 0.181 4.525 4.350 -0.010 0.000 0.252 319 T C 0.879 175.557 174.700 -0.037 0.000 0.963 319 T CA -0.212 61.913 62.100 0.042 0.000 0.952 319 T CB -0.660 68.241 68.868 0.054 0.000 1.182 319 T HN -0.073 nan 8.240 nan 0.000 0.495 320 L N 2.897 124.021 121.223 -0.166 0.000 2.401 320 L HA 0.354 4.688 4.340 -0.010 0.000 0.283 320 L C 1.294 177.830 176.870 -0.556 0.000 1.151 320 L CA -0.221 54.249 54.840 -0.617 0.000 0.942 320 L CB 0.199 41.516 42.059 -1.236 0.000 1.283 320 L HN 0.295 nan 8.230 nan 0.000 0.442 321 E N 3.061 123.096 120.200 -0.275 0.000 2.209 321 E HA -0.208 4.136 4.350 -0.010 0.000 0.196 321 E C 1.563 178.141 176.600 -0.037 0.000 0.993 321 E CA 1.530 57.872 56.400 -0.097 0.000 0.819 321 E CB 0.027 29.739 29.700 0.019 0.000 0.745 321 E HN 0.822 nan 8.360 nan 0.000 0.477 322 W N -0.243 121.107 121.300 0.084 0.000 2.678 322 W HA -0.002 4.653 4.660 -0.010 0.000 0.256 322 W C 1.446 178.017 176.519 0.086 0.000 1.280 322 W CA -0.222 57.161 57.345 0.063 0.000 1.345 322 W CB -0.874 28.601 29.460 0.025 0.000 1.118 322 W HN -0.043 nan 8.180 nan 0.000 0.629 323 F N 2.929 122.619 119.950 -0.433 0.000 2.126 323 F HA -0.168 4.353 4.527 -0.010 0.000 0.299 323 F C 2.738 178.542 175.800 0.006 0.000 1.096 323 F CA 3.110 60.951 58.000 -0.265 0.000 1.255 323 F CB -0.516 38.205 39.000 -0.465 0.000 0.997 323 F HN -0.077 nan 8.300 nan 0.000 0.479 324 A N 0.092 123.050 122.820 0.230 0.000 1.940 324 A HA -0.158 4.156 4.320 -0.010 0.000 0.219 324 A C 2.297 179.950 177.584 0.114 0.000 1.176 324 A CA 1.670 53.813 52.037 0.177 0.000 0.631 324 A CB -1.477 17.598 19.000 0.125 0.000 0.814 324 A HN 0.460 nan 8.150 nan 0.000 0.446 325 A N -0.356 122.535 122.820 0.119 0.000 2.125 325 A HA 0.041 4.355 4.320 -0.010 0.000 0.219 325 A C 1.948 179.577 177.584 0.075 0.000 1.156 325 A CA 1.185 53.283 52.037 0.102 0.000 0.671 325 A CB -0.573 18.505 19.000 0.130 0.000 0.794 325 A HN 0.507 nan 8.150 nan 0.000 0.459 326 L N -1.115 120.132 121.223 0.040 0.000 2.362 326 L HA -0.008 4.326 4.340 -0.010 0.000 0.219 326 L C 1.819 178.718 176.870 0.048 0.000 1.134 326 L CA 0.639 55.479 54.840 0.001 0.000 0.807 326 L CB -0.704 41.263 42.059 -0.154 0.000 0.927 326 L HN 0.585 nan 8.230 nan 0.000 0.447 327 G N 0.716 109.548 108.800 0.053 0.000 2.198 327 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.260 327 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.260 327 G C 0.188 175.110 174.900 0.035 0.000 1.025 327 G CA -0.037 45.102 45.100 0.064 0.000 0.769 327 G HN 0.257 nan 8.290 nan 0.000 0.507 328 L N -0.170 121.055 121.223 0.004 0.000 2.436 328 L HA 0.743 5.077 4.340 -0.010 0.000 0.265 328 L C 1.132 177.817 176.870 -0.309 0.000 1.168 328 L CA -0.445 54.334 54.840 -0.101 0.000 0.815 328 L CB 0.841 42.942 42.059 0.071 0.000 1.109 328 L HN 0.580 nan 8.230 nan 0.000 0.462 329 R N 1.617 121.702 120.500 -0.692 0.000 2.712 329 R HA 0.492 4.826 4.340 -0.010 0.000 0.272 329 R C -2.156 174.039 176.300 -0.176 0.000 1.032 329 R CA -1.018 54.822 56.100 -0.435 0.000 0.874 329 R CB 1.738 31.727 30.300 -0.519 0.000 1.256 329 R HN 0.651 nan 8.270 nan 0.000 0.468 330 W N 1.727 122.961 121.300 -0.110 0.000 3.137 330 W HA 0.353 5.006 4.660 -0.011 0.000 0.324 330 W C -1.210 175.379 176.519 0.117 0.000 1.253 330 W CA -0.977 56.401 57.345 0.056 0.000 1.183 330 W CB 2.001 31.403 29.460 -0.097 0.000 1.424 330 W HN 0.694 nan 8.180 nan 0.000 0.566 331 Y N 0.984 121.173 120.300 -0.185 0.000 2.300 331 Y HA 0.560 5.103 4.550 -0.010 0.000 0.328 331 Y C 0.807 176.922 175.900 0.359 0.000 1.270 331 Y CA 0.093 58.198 58.100 0.007 0.000 1.352 331 Y CB 0.206 38.546 38.460 -0.199 0.000 1.286 331 Y HN 0.345 nan 8.280 nan 0.000 0.536 332 A N 1.938 125.025 122.820 0.446 0.000 1.930 332 A HA 0.055 4.369 4.320 -0.010 0.000 0.215 332 A C 0.572 178.494 177.584 0.564 0.000 1.176 332 A CA 0.429 52.762 52.037 0.494 0.000 0.632 332 A CB -0.338 18.816 19.000 0.257 0.000 0.819 332 A HN 0.674 nan 8.150 nan 0.000 0.445 333 L N 2.098 123.618 121.223 0.495 0.000 2.259 333 L HA 0.388 4.722 4.340 -0.010 0.000 0.288 333 L C -2.525 174.532 176.870 0.311 0.000 1.051 333 L CA -2.184 52.858 54.840 0.336 0.000 0.824 333 L CB 1.453 43.633 42.059 0.202 0.000 1.206 333 L HN -0.003 nan 8.230 nan 0.000 0.429 334 P HA 0.294 nan 4.420 nan 0.000 0.288 334 P C -1.339 175.885 177.300 -0.128 0.000 1.363 334 P CA -0.313 62.694 63.100 -0.156 0.000 0.837 334 P CB 1.263 32.442 31.700 -0.869 0.000 0.981 335 A N 4.707 127.461 122.820 -0.110 0.000 2.483 335 A HA 0.394 4.708 4.320 -0.010 0.000 0.308 335 A C -0.062 177.304 177.584 -0.363 0.000 1.291 335 A CA -0.668 51.227 52.037 -0.237 0.000 0.774 335 A CB 0.600 19.493 19.000 -0.178 0.000 1.134 335 A HN 0.298 nan 8.150 nan 0.000 0.471 336 V N 2.782 122.316 119.914 -0.634 0.000 2.529 336 V HA 0.199 4.313 4.120 -0.010 0.000 0.292 336 V C 1.264 176.955 176.094 -0.672 0.000 1.028 336 V CA 1.319 63.218 62.300 -0.669 0.000 1.074 336 V CB 1.011 32.299 31.823 -0.893 0.000 0.958 336 V HN 1.082 nan 8.190 nan 0.000 0.481 337 S N 1.566 117.082 115.700 -0.307 0.000 2.780 337 S HA 0.072 4.536 4.470 -0.010 0.000 0.248 337 S C 0.733 175.319 174.600 -0.023 0.000 1.036 337 S CA -0.044 58.058 58.200 -0.165 0.000 1.061 337 S CB -0.090 63.051 63.200 -0.098 0.000 1.037 337 S HN 0.818 nan 8.310 nan 0.000 0.584 338 N N 1.066 119.765 118.700 -0.002 0.000 2.204 338 N HA 0.307 5.041 4.740 -0.010 0.000 0.219 338 N C -0.100 175.477 175.510 0.111 0.000 1.151 338 N CA -0.351 52.738 53.050 0.065 0.000 0.867 338 N CB -0.195 38.334 38.487 0.070 0.000 1.043 338 N HN 0.373 nan 8.380 nan 0.000 0.516 339 M N 0.656 120.341 119.600 0.141 0.000 2.409 339 M HA 0.338 4.812 4.480 -0.010 0.000 0.329 339 M C -0.443 176.013 176.300 0.260 0.000 1.180 339 M CA -0.864 54.573 55.300 0.229 0.000 1.053 339 M CB 2.270 35.051 32.600 0.301 0.000 1.586 339 M HN 0.043 nan 8.290 nan 0.000 0.461 340 L N 3.105 124.470 121.223 0.237 0.000 2.282 340 L HA 0.467 4.801 4.340 -0.010 0.000 0.288 340 L C -1.208 175.795 176.870 0.223 0.000 1.033 340 L CA -0.913 54.053 54.840 0.211 0.000 0.807 340 L CB 1.008 43.147 42.059 0.132 0.000 1.209 340 L HN 0.570 nan 8.230 nan 0.000 0.423 341 L N 5.421 126.773 121.223 0.215 0.000 2.265 341 L HA 0.399 4.733 4.340 -0.010 0.000 0.288 341 L C -0.367 176.550 176.870 0.078 0.000 1.058 341 L CA 0.403 55.256 54.840 0.022 0.000 0.809 341 L CB 0.966 43.003 42.059 -0.037 0.000 1.179 341 L HN 0.622 nan 8.230 nan 0.000 0.429 342 E N 6.595 126.762 120.200 -0.055 0.000 2.129 342 E HA 0.378 4.722 4.350 -0.010 0.000 0.268 342 E C -1.552 174.989 176.600 -0.098 0.000 0.900 342 E CA -0.422 55.979 56.400 0.001 0.000 0.755 342 E CB 1.018 30.746 29.700 0.046 0.000 1.117 342 E HN 0.709 nan 8.360 nan 0.000 0.410 343 I N 2.666 123.190 120.570 -0.077 0.000 2.468 343 I HA 0.262 4.426 4.170 -0.010 0.000 0.284 343 I C 0.762 176.694 176.117 -0.309 0.000 1.038 343 I CA -0.646 60.463 61.300 -0.318 0.000 1.083 343 I CB 1.953 39.684 38.000 -0.449 0.000 1.223 343 I HN 0.780 nan 8.210 nan 0.000 0.443 344 G N 4.260 112.916 108.800 -0.240 0.000 2.356 344 G HA2 -0.104 3.850 3.960 -0.010 0.000 0.296 344 G HA3 -0.104 3.850 3.960 -0.010 0.000 0.296 344 G C 1.028 176.046 174.900 0.197 0.000 1.022 344 G CA 0.772 45.930 45.100 0.097 0.000 0.961 344 G HN 1.514 nan 8.290 nan 0.000 0.510 345 G N -1.899 106.967 108.800 0.110 0.000 2.268 345 G HA2 -0.248 3.706 3.960 -0.010 0.000 0.240 345 G HA3 -0.248 3.706 3.960 -0.010 0.000 0.240 345 G C 0.584 175.498 174.900 0.024 0.000 1.010 345 G CA 0.465 45.629 45.100 0.106 0.000 0.618 345 G HN 1.306 nan 8.290 nan 0.000 0.516 346 L N 0.945 122.137 121.223 -0.051 0.000 2.395 346 L HA 0.578 4.912 4.340 -0.010 0.000 0.269 346 L C 0.389 177.145 176.870 -0.191 0.000 1.133 346 L CA -0.252 54.455 54.840 -0.222 0.000 0.812 346 L CB 0.931 42.765 42.059 -0.375 0.000 1.125 346 L HN 0.223 nan 8.230 nan 0.000 0.452 347 E N 2.237 122.238 120.200 -0.332 0.000 2.210 347 E HA 0.412 4.756 4.350 -0.010 0.000 0.266 347 E C -1.538 174.828 176.600 -0.389 0.000 0.883 347 E CA -0.460 55.822 56.400 -0.198 0.000 0.761 347 E CB 1.951 31.590 29.700 -0.100 0.000 1.156 347 E HN 0.269 nan 8.360 nan 0.000 0.412 348 F N 3.056 122.994 119.950 -0.021 0.000 2.451 348 F HA 0.298 4.820 4.527 -0.009 0.000 0.367 348 F C -1.873 173.970 175.800 0.071 0.000 1.100 348 F CA -2.134 55.876 58.000 0.017 0.000 1.171 348 F CB 1.367 40.357 39.000 -0.016 0.000 1.405 348 F HN 0.354 nan 8.300 nan 0.000 0.482 349 P HA -0.116 nan 4.420 nan 0.000 0.221 349 P C 0.022 177.449 177.300 0.211 0.000 1.145 349 P CA 0.902 64.100 63.100 0.163 0.000 0.795 349 P CB 0.401 32.170 31.700 0.114 0.000 0.775 350 A N -0.323 122.666 122.820 0.282 0.000 2.363 350 A HA 0.709 5.023 4.320 -0.010 0.000 0.296 350 A C -0.365 177.453 177.584 0.391 0.000 1.237 350 A CA -0.310 51.923 52.037 0.326 0.000 0.773 350 A CB 0.578 19.773 19.000 0.325 0.000 1.153 350 A HN 0.011 nan 8.150 nan 0.000 0.473 351 A N 4.248 127.246 122.820 0.296 0.000 3.277 351 A HA 0.624 4.938 4.320 -0.010 0.000 0.281 351 A C -3.050 174.649 177.584 0.192 0.000 1.179 351 A CA -0.917 51.238 52.037 0.198 0.000 0.879 351 A CB 0.456 19.565 19.000 0.182 0.000 1.374 351 A HN 0.514 nan 8.150 nan 0.000 0.590 352 P HA 0.420 nan 4.420 nan 0.000 0.268 352 P C -0.734 176.516 177.300 -0.084 0.000 1.204 352 P CA 0.425 63.457 63.100 -0.113 0.000 0.768 352 P CB 0.293 31.897 31.700 -0.159 0.000 0.842 353 F N 0.034 119.889 119.950 -0.160 0.000 2.603 353 F HA 0.811 5.333 4.527 -0.010 0.000 0.317 353 F C -0.597 175.105 175.800 -0.163 0.000 1.066 353 F CA -1.200 56.713 58.000 -0.146 0.000 0.941 353 F CB 1.652 40.446 39.000 -0.344 0.000 1.291 353 F HN 0.431 nan 8.300 nan 0.000 0.472 354 S N -0.107 115.673 115.700 0.134 0.000 2.547 354 S HA 0.903 5.367 4.470 -0.010 0.000 0.270 354 S C -0.798 173.752 174.600 -0.084 0.000 1.150 354 S CA -0.188 58.020 58.200 0.014 0.000 0.850 354 S CB 1.378 64.655 63.200 0.128 0.000 1.118 354 S HN 1.500 nan 8.310 nan 0.000 0.461 355 G N -0.009 108.689 108.800 -0.170 0.000 3.324 355 G HA2 0.737 4.691 3.960 -0.010 0.000 0.188 355 G HA3 0.737 4.691 3.960 -0.010 0.000 0.188 355 G C -1.458 173.418 174.900 -0.040 0.000 1.384 355 G CA -0.179 44.733 45.100 -0.313 0.000 0.841 355 G HN 1.211 nan 8.290 nan 0.000 0.758 356 W N -1.560 119.737 121.300 -0.005 0.000 3.118 356 W HA 0.799 5.451 4.660 -0.013 0.000 0.328 356 W C -1.789 174.726 176.519 -0.006 0.000 1.239 356 W CA -2.127 55.233 57.345 0.026 0.000 1.176 356 W CB 0.448 29.963 29.460 0.092 0.000 1.433 356 W HN 0.374 nan 8.180 nan 0.000 0.562 357 Y N 2.708 123.201 120.300 0.323 0.000 2.346 357 Y HA 0.289 4.833 4.550 -0.009 0.000 0.330 357 Y C 0.813 176.784 175.900 0.119 0.000 1.178 357 Y CA -0.499 57.680 58.100 0.132 0.000 1.331 357 Y CB 1.211 39.663 38.460 -0.012 0.000 1.253 357 Y HN 0.460 nan 8.280 nan 0.000 0.529 358 M N 2.692 122.457 119.600 0.276 0.000 2.129 358 M HA 0.200 4.674 4.480 -0.010 0.000 0.348 358 M C 1.041 177.371 176.300 0.049 0.000 1.116 358 M CA -0.224 55.168 55.300 0.154 0.000 1.022 358 M CB 1.007 33.671 32.600 0.106 0.000 1.599 358 M HN 0.835 nan 8.290 nan 0.000 0.449 359 S N 1.545 117.230 115.700 -0.025 0.000 2.400 359 S HA -0.230 4.234 4.470 -0.010 0.000 0.234 359 S C 1.520 176.013 174.600 -0.179 0.000 1.049 359 S CA 2.318 60.429 58.200 -0.148 0.000 1.039 359 S CB -1.488 61.657 63.200 -0.092 0.000 0.856 359 S HN 0.926 nan 8.310 nan 0.000 0.465 360 T N -0.291 114.184 114.554 -0.131 0.000 2.881 360 T HA -0.028 4.316 4.350 -0.010 0.000 0.270 360 T C 1.655 176.228 174.700 -0.211 0.000 1.068 360 T CA 1.162 63.137 62.100 -0.208 0.000 1.131 360 T CB -0.437 68.263 68.868 -0.281 0.000 0.871 360 T HN 0.326 nan 8.240 nan 0.000 0.479 361 E N 1.093 121.195 120.200 -0.163 0.000 2.110 361 E HA 0.001 4.345 4.350 -0.010 0.000 0.193 361 E C 2.164 178.556 176.600 -0.347 0.000 0.988 361 E CA 0.968 57.276 56.400 -0.153 0.000 0.804 361 E CB -0.217 29.510 29.700 0.045 0.000 0.745 361 E HN 0.634 nan 8.360 nan 0.000 0.458 362 I N -0.083 120.161 120.570 -0.542 0.000 2.270 362 I HA -0.061 4.103 4.170 -0.010 0.000 0.239 362 I C 2.560 178.352 176.117 -0.542 0.000 1.080 362 I CA 1.016 61.804 61.300 -0.854 0.000 1.383 362 I CB -0.638 36.747 38.000 -1.025 0.000 1.097 362 I HN 0.060 nan 8.210 nan 0.000 0.420 363 G N 0.251 108.831 108.800 -0.366 0.000 2.422 363 G HA2 -0.183 3.771 3.960 -0.010 0.000 0.218 363 G HA3 -0.183 3.771 3.960 -0.010 0.000 0.218 363 G C 1.627 176.424 174.900 -0.171 0.000 1.146 363 G CA 1.621 46.591 45.100 -0.217 0.000 0.769 363 G HN 0.315 nan 8.290 nan 0.000 0.547 364 T N -0.154 114.280 114.554 -0.200 0.000 2.988 364 T HA 0.107 4.451 4.350 -0.010 0.000 0.240 364 T C 2.526 177.127 174.700 -0.163 0.000 1.014 364 T CA 0.266 62.266 62.100 -0.167 0.000 1.155 364 T CB 0.098 68.852 68.868 -0.191 0.000 0.872 364 T HN 0.023 nan 8.240 nan 0.000 0.440 365 R N 2.030 122.415 120.500 -0.192 0.000 2.051 365 R HA 0.168 4.502 4.340 -0.010 0.000 0.225 365 R C 2.195 178.388 176.300 -0.178 0.000 1.155 365 R CA 1.026 57.021 56.100 -0.175 0.000 0.945 365 R CB -1.223 28.982 30.300 -0.157 0.000 0.840 365 R HN 0.311 nan 8.270 nan 0.000 0.432 366 N N 1.110 119.659 118.700 -0.252 0.000 2.069 366 N HA -0.102 4.632 4.740 -0.010 0.000 0.191 366 N C 1.986 177.436 175.510 -0.101 0.000 1.031 366 N CA 1.181 54.077 53.050 -0.257 0.000 0.852 366 N CB -0.296 37.711 38.487 -0.799 0.000 1.018 366 N HN 0.188 nan 8.380 nan 0.000 0.423 367 L N -0.810 120.305 121.223 -0.180 0.000 2.249 367 L HA 0.067 4.401 4.340 -0.010 0.000 0.207 367 L C 1.543 178.440 176.870 0.045 0.000 1.090 367 L CA 0.459 55.287 54.840 -0.021 0.000 0.802 367 L CB 0.078 42.102 42.059 -0.059 0.000 0.947 367 L HN 0.168 nan 8.230 nan 0.000 0.453 368 C N -1.498 117.790 119.300 -0.021 0.000 2.912 368 C HA 0.155 4.609 4.460 -0.010 0.000 0.274 368 C C 0.749 175.723 174.990 -0.027 0.000 1.248 368 C CA -0.890 58.125 59.018 -0.004 0.000 1.694 368 C CB -0.355 27.372 27.740 -0.021 0.000 2.024 368 C HN 0.301 nan 8.230 nan 0.000 0.605 369 D N 2.182 122.532 120.400 -0.083 0.000 2.488 369 D HA 0.070 4.704 4.640 -0.010 0.000 0.238 369 D C -1.410 174.842 176.300 -0.079 0.000 1.138 369 D CA -1.070 52.847 54.000 -0.138 0.000 0.873 369 D CB 0.675 41.237 40.800 -0.396 0.000 1.183 369 D HN 0.130 nan 8.370 nan 0.000 0.458 370 P HA -0.153 nan 4.420 nan 0.000 0.216 370 P C 0.737 178.115 177.300 0.129 0.000 1.150 370 P CA 1.296 64.465 63.100 0.115 0.000 0.837 370 P CB 0.003 31.800 31.700 0.162 0.000 0.786 371 H N -2.579 116.502 119.070 0.017 0.000 2.536 371 H HA 0.317 4.867 4.556 -0.010 0.000 0.276 371 H C 0.930 176.267 175.328 0.016 0.000 1.019 371 H CA 0.088 56.145 56.048 0.015 0.000 1.159 371 H CB -0.130 29.642 29.762 0.016 0.000 1.373 371 H HN 0.013 nan 8.280 nan 0.000 0.584 372 R N -0.225 120.169 120.500 -0.177 0.000 3.066 372 R HA 0.177 4.511 4.340 -0.010 0.000 0.143 372 R C 1.171 177.437 176.300 -0.057 0.000 1.187 372 R CA -0.738 55.293 56.100 -0.115 0.000 0.722 372 R CB -0.845 29.396 30.300 -0.099 0.000 1.366 372 R HN 0.094 nan 8.270 nan 0.000 0.421 373 Y N 1.625 121.938 120.300 0.022 0.000 2.403 373 Y HA -0.137 4.407 4.550 -0.010 0.000 0.291 373 Y C 0.754 176.678 175.900 0.039 0.000 1.143 373 Y CA 1.241 59.372 58.100 0.052 0.000 1.257 373 Y CB -0.309 38.219 38.460 0.114 0.000 0.984 373 Y HN 0.483 nan 8.280 nan 0.000 0.550 374 N N 0.605 119.390 118.700 0.142 0.000 2.686 374 N HA -0.229 4.505 4.740 -0.010 0.000 0.261 374 N C 0.335 175.922 175.510 0.129 0.000 1.001 374 N CA 0.850 53.962 53.050 0.103 0.000 0.764 374 N CB -1.319 37.213 38.487 0.075 0.000 0.898 374 N HN 0.671 nan 8.380 nan 0.000 0.544 375 I N -3.553 117.105 120.570 0.147 0.000 3.793 375 I HA 0.077 4.241 4.170 -0.010 0.000 0.315 375 I C 1.646 177.851 176.117 0.147 0.000 1.275 375 I CA -0.411 60.975 61.300 0.143 0.000 1.214 375 I CB -0.079 38.010 38.000 0.148 0.000 1.018 375 I HN 0.085 nan 8.210 nan 0.000 0.439 376 L N 1.929 123.245 121.223 0.154 0.000 1.978 376 L HA -0.275 4.059 4.340 -0.010 0.000 0.218 376 L C 2.628 179.678 176.870 0.301 0.000 1.075 376 L CA 2.295 57.255 54.840 0.201 0.000 0.767 376 L CB -0.989 41.159 42.059 0.149 0.000 0.890 376 L HN 0.491 nan 8.230 nan 0.000 0.434 377 E N -1.090 119.295 120.200 0.308 0.000 2.058 377 E HA -0.255 4.089 4.350 -0.010 0.000 0.194 377 E C 1.778 178.425 176.600 0.079 0.000 0.997 377 E CA 1.481 58.023 56.400 0.238 0.000 0.801 377 E CB 0.003 29.790 29.700 0.146 0.000 0.746 377 E HN 0.507 nan 8.360 nan 0.000 0.450 378 D N -0.170 120.271 120.400 0.068 0.000 2.123 378 D HA -0.146 4.488 4.640 -0.010 0.000 0.196 378 D C 1.998 178.297 176.300 -0.002 0.000 0.992 378 D CA 0.957 54.962 54.000 0.009 0.000 0.833 378 D CB -0.150 40.662 40.800 0.021 0.000 0.954 378 D HN 0.109 nan 8.370 nan 0.000 0.455 379 V N 1.058 121.029 119.914 0.095 0.000 2.453 379 V HA -0.162 3.952 4.120 -0.010 0.000 0.247 379 V C 2.452 178.645 176.094 0.166 0.000 1.048 379 V CA 1.563 63.974 62.300 0.184 0.000 1.049 379 V CB -0.644 31.359 31.823 0.301 0.000 0.672 379 V HN 0.173 nan 8.190 nan 0.000 0.457 380 A N -0.153 122.769 122.820 0.169 0.000 1.933 380 A HA -0.139 4.175 4.320 -0.010 0.000 0.218 380 A C 2.380 179.946 177.584 -0.030 0.000 1.175 380 A CA 1.941 54.073 52.037 0.157 0.000 0.628 380 A CB -0.589 18.598 19.000 0.313 0.000 0.814 380 A HN 0.333 nan 8.150 nan 0.000 0.444 381 V N -0.831 119.013 119.914 -0.117 0.000 2.343 381 V HA -0.307 3.807 4.120 -0.010 0.000 0.247 381 V C 2.593 178.525 176.094 -0.270 0.000 1.051 381 V CA 2.042 64.226 62.300 -0.194 0.000 1.036 381 V CB -1.049 30.662 31.823 -0.187 0.000 0.654 381 V HN 0.703 nan 8.190 nan 0.000 0.451 382 C N -0.499 118.560 119.300 -0.402 0.000 2.432 382 C HA -0.091 4.363 4.460 -0.010 0.000 0.280 382 C C 2.634 177.156 174.990 -0.780 0.000 1.353 382 C CA 0.826 59.330 59.018 -0.857 0.000 1.766 382 C CB -1.049 25.778 27.740 -1.521 0.000 1.924 382 C HN 0.524 nan 8.230 nan 0.000 0.509 383 M N -0.043 119.405 119.600 -0.252 0.000 2.618 383 M HA -0.001 4.473 4.480 -0.010 0.000 0.240 383 M C 0.346 176.653 176.300 0.011 0.000 1.123 383 M CA 0.952 56.305 55.300 0.088 0.000 1.060 383 M CB -0.164 32.578 32.600 0.237 0.000 1.535 383 M HN 0.280 nan 8.290 nan 0.000 0.507 384 D N 1.172 121.517 120.400 -0.092 0.000 3.017 384 D HA -0.135 4.499 4.640 -0.010 0.000 0.220 384 D C -0.641 175.633 176.300 -0.043 0.000 1.141 384 D CA 0.601 54.555 54.000 -0.077 0.000 0.848 384 D CB -1.077 39.695 40.800 -0.047 0.000 1.102 384 D HN 0.320 nan 8.370 nan 0.000 0.427 385 L N 0.467 121.668 121.223 -0.035 0.000 2.418 385 L HA 0.250 4.584 4.340 -0.010 0.000 0.265 385 L C 1.027 177.833 176.870 -0.106 0.000 1.143 385 L CA -0.447 54.389 54.840 -0.008 0.000 0.809 385 L CB 0.616 42.733 42.059 0.096 0.000 1.124 385 L HN -0.139 nan 8.230 nan 0.000 0.456 386 D N 0.739 121.096 120.400 -0.072 0.000 2.383 386 D HA 0.006 4.640 4.640 -0.010 0.000 0.245 386 D C 1.069 177.179 176.300 -0.317 0.000 1.263 386 D CA -0.232 53.689 54.000 -0.133 0.000 0.936 386 D CB 0.751 41.529 40.800 -0.037 0.000 1.053 386 D HN 0.593 nan 8.370 nan 0.000 0.507 387 T N -0.073 114.122 114.554 -0.599 0.000 3.169 387 T HA 0.086 4.430 4.350 -0.010 0.000 0.250 387 T C 1.860 176.227 174.700 -0.555 0.000 1.111 387 T CA 0.547 61.913 62.100 -1.222 0.000 1.010 387 T CB -0.037 68.012 68.868 -1.365 0.000 0.984 387 T HN 0.287 nan 8.240 nan 0.000 0.537 388 R N 0.807 121.157 120.500 -0.249 0.000 2.090 388 R HA 0.219 4.553 4.340 -0.010 0.000 0.228 388 R C 1.594 177.913 176.300 0.032 0.000 1.110 388 R CA 1.409 57.457 56.100 -0.087 0.000 0.973 388 R CB -1.013 29.249 30.300 -0.063 0.000 0.869 388 R HN 0.520 nan 8.270 nan 0.000 0.440 389 T N -0.999 113.610 114.554 0.093 0.000 2.863 389 T HA 0.327 4.671 4.350 -0.010 0.000 0.285 389 T C 1.373 176.260 174.700 0.312 0.000 1.009 389 T CA 0.199 62.398 62.100 0.164 0.000 0.989 389 T CB 1.758 70.687 68.868 0.102 0.000 1.004 389 T HN 0.440 nan 8.240 nan 0.000 0.455 390 T N 0.858 115.557 114.554 0.242 0.000 2.867 390 T HA -0.097 4.247 4.350 -0.010 0.000 0.268 390 T C 2.117 176.869 174.700 0.086 0.000 1.057 390 T CA 1.466 63.663 62.100 0.161 0.000 1.136 390 T CB -0.648 68.257 68.868 0.061 0.000 0.874 390 T HN 0.659 nan 8.240 nan 0.000 0.466 391 S N 2.204 117.958 115.700 0.090 0.000 2.537 391 S HA -0.088 4.376 4.470 -0.010 0.000 0.240 391 S C 2.114 176.759 174.600 0.075 0.000 0.981 391 S CA 0.911 59.147 58.200 0.060 0.000 0.948 391 S CB -0.900 62.330 63.200 0.050 0.000 0.759 391 S HN 0.775 nan 8.310 nan 0.000 0.531 392 S N 1.569 117.350 115.700 0.134 0.000 2.527 392 S HA 0.241 4.705 4.470 -0.010 0.000 0.222 392 S C 0.912 175.589 174.600 0.129 0.000 0.985 392 S CA 0.149 58.435 58.200 0.144 0.000 0.921 392 S CB -0.946 62.375 63.200 0.202 0.000 0.772 392 S HN 0.629 nan 8.310 nan 0.000 0.529 393 L N 1.047 122.311 121.223 0.070 0.000 3.634 393 L HA -0.167 4.167 4.340 -0.010 0.000 0.423 393 L C 1.554 178.424 176.870 0.001 0.000 1.253 393 L CA 0.609 55.428 54.840 -0.036 0.000 0.885 393 L CB -2.485 39.566 42.059 -0.014 0.000 1.789 393 L HN 0.725 nan 8.230 nan 0.000 0.904 394 W N -0.128 121.183 121.300 0.020 0.000 2.388 394 W HA -0.122 4.532 4.660 -0.010 0.000 0.294 394 W C 1.737 178.274 176.519 0.031 0.000 1.212 394 W CA 1.256 58.616 57.345 0.025 0.000 1.271 394 W CB -0.688 28.784 29.460 0.020 0.000 1.126 394 W HN 0.279 nan 8.180 nan 0.000 0.535 395 K N 1.133 121.109 120.400 -0.706 0.000 2.026 395 K HA -0.179 4.135 4.320 -0.010 0.000 0.208 395 K C 1.543 178.011 176.600 -0.220 0.000 1.048 395 K CA 2.467 58.379 56.287 -0.625 0.000 0.929 395 K CB -0.399 31.571 32.500 -0.883 0.000 0.713 395 K HN 0.046 nan 8.250 nan 0.000 0.439 396 D N 0.629 120.913 120.400 -0.193 0.000 2.097 396 D HA -0.137 4.497 4.640 -0.010 0.000 0.195 396 D C 1.706 177.998 176.300 -0.014 0.000 0.989 396 D CA 1.309 55.255 54.000 -0.091 0.000 0.827 396 D CB -0.003 40.750 40.800 -0.078 0.000 0.966 396 D HN 0.138 nan 8.370 nan 0.000 0.456 397 K N 0.497 120.914 120.400 0.029 0.000 2.057 397 K HA -0.028 4.286 4.320 -0.010 0.000 0.207 397 K C 2.197 178.862 176.600 0.109 0.000 1.049 397 K CA 1.171 57.505 56.287 0.079 0.000 0.931 397 K CB -0.153 32.414 32.500 0.113 0.000 0.714 397 K HN 0.091 nan 8.250 nan 0.000 0.440 398 A N 1.569 124.475 122.820 0.143 0.000 1.873 398 A HA -0.098 4.216 4.320 -0.010 0.000 0.215 398 A C 2.406 180.075 177.584 0.141 0.000 1.186 398 A CA 1.782 53.931 52.037 0.188 0.000 0.616 398 A CB -0.788 18.363 19.000 0.253 0.000 0.823 398 A HN 0.322 nan 8.150 nan 0.000 0.442 399 A N -0.501 122.362 122.820 0.072 0.000 1.908 399 A HA -0.047 4.267 4.320 -0.010 0.000 0.218 399 A C 2.237 179.836 177.584 0.026 0.000 1.181 399 A CA 1.913 53.968 52.037 0.030 0.000 0.627 399 A CB -0.992 17.988 19.000 -0.032 0.000 0.818 399 A HN 0.406 nan 8.150 nan 0.000 0.445 400 V N 0.278 120.212 119.914 0.034 0.000 2.295 400 V HA -0.216 3.898 4.120 -0.010 0.000 0.246 400 V C 2.557 178.685 176.094 0.056 0.000 1.049 400 V CA 2.166 64.490 62.300 0.040 0.000 1.024 400 V CB -0.711 31.143 31.823 0.052 0.000 0.648 400 V HN 0.518 nan 8.190 nan 0.000 0.447 401 E N -0.102 120.152 120.200 0.090 0.000 2.150 401 E HA -0.116 4.228 4.350 -0.010 0.000 0.193 401 E C 2.114 178.747 176.600 0.056 0.000 0.985 401 E CA 1.121 57.591 56.400 0.117 0.000 0.814 401 E CB -0.299 29.470 29.700 0.114 0.000 0.752 401 E HN 0.588 nan 8.360 nan 0.000 0.466 402 I N 1.494 122.121 120.570 0.095 0.000 2.252 402 I HA -0.248 3.916 4.170 -0.010 0.000 0.245 402 I C 2.105 178.205 176.117 -0.028 0.000 1.102 402 I CA 0.815 62.173 61.300 0.098 0.000 1.385 402 I CB -0.287 37.827 38.000 0.189 0.000 1.064 402 I HN 0.081 nan 8.210 nan 0.000 0.414 403 N N 0.492 119.175 118.700 -0.028 0.000 2.188 403 N HA -0.121 4.613 4.740 -0.010 0.000 0.184 403 N C 1.978 177.449 175.510 -0.066 0.000 1.018 403 N CA 1.203 54.218 53.050 -0.057 0.000 0.858 403 N CB 0.017 38.480 38.487 -0.039 0.000 0.989 403 N HN 0.169 nan 8.380 nan 0.000 0.426 404 V N 1.906 121.777 119.914 -0.071 0.000 2.343 404 V HA -0.208 3.906 4.120 -0.010 0.000 0.247 404 V C 2.527 178.486 176.094 -0.225 0.000 1.051 404 V CA 1.798 64.018 62.300 -0.132 0.000 1.036 404 V CB -0.846 30.882 31.823 -0.159 0.000 0.654 404 V HN 0.270 nan 8.190 nan 0.000 0.451 405 A N -0.221 122.410 122.820 -0.315 0.000 1.908 405 A HA -0.180 4.134 4.320 -0.010 0.000 0.218 405 A C 2.411 179.913 177.584 -0.137 0.000 1.181 405 A CA 2.205 54.000 52.037 -0.404 0.000 0.627 405 A CB -0.732 17.728 19.000 -0.899 0.000 0.818 405 A HN 0.333 nan 8.150 nan 0.000 0.445 406 V N -0.027 119.830 119.914 -0.096 0.000 2.261 406 V HA -0.279 3.835 4.120 -0.010 0.000 0.246 406 V C 2.599 178.701 176.094 0.013 0.000 1.047 406 V CA 2.105 64.390 62.300 -0.025 0.000 1.015 406 V CB -0.790 30.947 31.823 -0.143 0.000 0.642 406 V HN 0.576 nan 8.190 nan 0.000 0.446 407 L N -0.568 120.633 121.223 -0.037 0.000 1.994 407 L HA -0.240 4.094 4.340 -0.010 0.000 0.208 407 L C 2.623 179.515 176.870 0.037 0.000 1.071 407 L CA 2.311 57.145 54.840 -0.009 0.000 0.745 407 L CB -0.861 41.188 42.059 -0.016 0.000 0.892 407 L HN 0.495 nan 8.230 nan 0.000 0.431 408 H N -0.424 118.594 119.070 -0.088 0.000 2.319 408 H HA -0.158 4.392 4.556 -0.010 0.000 0.299 408 H C 2.314 177.615 175.328 -0.046 0.000 1.092 408 H CA 2.048 58.034 56.048 -0.102 0.000 1.302 408 H CB 0.025 29.660 29.762 -0.212 0.000 1.373 408 H HN 0.170 nan 8.280 nan 0.000 0.497 409 S N -0.597 115.066 115.700 -0.061 0.000 2.368 409 S HA -0.131 4.333 4.470 -0.010 0.000 0.224 409 S C 1.823 176.392 174.600 -0.052 0.000 1.029 409 S CA 1.183 59.334 58.200 -0.082 0.000 0.988 409 S CB -0.441 62.791 63.200 0.054 0.000 0.838 409 S HN 0.451 nan 8.310 nan 0.000 0.462 410 Y N 2.142 122.384 120.300 -0.097 0.000 2.242 410 Y HA -0.062 4.481 4.550 -0.011 0.000 0.291 410 Y C 2.644 178.492 175.900 -0.087 0.000 1.137 410 Y CA 0.850 58.914 58.100 -0.059 0.000 1.181 410 Y CB -0.523 37.927 38.460 -0.017 0.000 0.989 410 Y HN 0.308 nan 8.280 nan 0.000 0.527 411 Q N -0.838 118.980 119.800 0.030 0.000 2.119 411 Q HA -0.173 4.161 4.340 -0.010 0.000 0.201 411 Q C 2.177 178.111 176.000 -0.110 0.000 0.972 411 Q CA 1.373 57.150 55.803 -0.043 0.000 0.847 411 Q CB -0.338 28.367 28.738 -0.055 0.000 0.903 411 Q HN 0.403 nan 8.270 nan 0.000 0.433 412 L N 0.400 121.502 121.223 -0.201 0.000 2.056 412 L HA -0.031 4.303 4.340 -0.010 0.000 0.207 412 L C 2.009 178.793 176.870 -0.144 0.000 1.078 412 L CA 1.888 56.597 54.840 -0.218 0.000 0.749 412 L CB -0.529 41.315 42.059 -0.358 0.000 0.901 412 L HN 0.085 nan 8.230 nan 0.000 0.433 413 A N -1.142 121.592 122.820 -0.144 0.000 2.206 413 A HA -0.044 4.270 4.320 -0.010 0.000 0.211 413 A C 1.128 178.655 177.584 -0.096 0.000 1.158 413 A CA 0.587 52.546 52.037 -0.129 0.000 0.761 413 A CB -0.506 18.381 19.000 -0.188 0.000 0.801 413 A HN 0.527 nan 8.150 nan 0.000 0.473 414 K N -1.415 118.939 120.400 -0.077 0.000 3.125 414 K HA -0.116 4.198 4.320 -0.010 0.000 0.268 414 K C -0.818 175.760 176.600 -0.036 0.000 1.078 414 K CA 0.591 56.846 56.287 -0.054 0.000 0.775 414 K CB -2.156 30.311 32.500 -0.054 0.000 1.253 414 K HN 0.241 nan 8.250 nan 0.000 0.486 415 V N 1.277 121.184 119.914 -0.011 0.000 2.417 415 V HA 0.155 4.269 4.120 -0.010 0.000 0.291 415 V C 0.807 176.982 176.094 0.134 0.000 1.024 415 V CA -0.665 61.665 62.300 0.050 0.000 0.861 415 V CB 1.901 33.728 31.823 0.007 0.000 0.985 415 V HN 0.243 nan 8.190 nan 0.000 0.436 416 T N 6.406 121.000 114.554 0.068 0.000 2.905 416 T HA 0.336 4.680 4.350 -0.010 0.000 0.299 416 T C -0.240 174.520 174.700 0.100 0.000 1.024 416 T CA 1.004 63.080 62.100 -0.041 0.000 1.151 416 T CB -0.025 68.704 68.868 -0.231 0.000 0.987 416 T HN 0.571 nan 8.240 nan 0.000 0.535 417 I N 2.334 122.908 120.570 0.006 0.000 2.882 417 I HA 0.584 4.748 4.170 -0.010 0.000 0.298 417 I C -1.649 174.493 176.117 0.041 0.000 1.462 417 I CA -0.901 60.441 61.300 0.071 0.000 1.000 417 I CB 1.889 39.882 38.000 -0.010 0.000 1.340 417 I HN 0.450 nan 8.210 nan 0.000 0.462 418 V N 5.325 125.313 119.914 0.124 0.000 2.638 418 V HA 0.479 4.593 4.120 -0.010 0.000 0.306 418 V C -1.177 174.970 176.094 0.089 0.000 1.052 418 V CA -0.296 62.075 62.300 0.119 0.000 0.885 418 V CB 2.193 34.156 31.823 0.234 0.000 0.999 418 V HN 0.870 nan 8.190 nan 0.000 0.424 419 D N 4.194 124.625 120.400 0.051 0.000 2.358 419 D HA 0.162 4.796 4.640 -0.010 0.000 0.244 419 D C 1.325 177.628 176.300 0.005 0.000 1.163 419 D CA 0.247 54.266 54.000 0.031 0.000 0.945 419 D CB 0.464 41.255 40.800 -0.015 0.000 1.152 419 D HN 0.736 nan 8.370 nan 0.000 0.451 420 H N 0.106 119.106 119.070 -0.117 0.000 2.456 420 H HA -0.159 4.391 4.556 -0.010 0.000 0.296 420 H C 1.013 176.242 175.328 -0.165 0.000 1.079 420 H CA 1.410 57.354 56.048 -0.173 0.000 1.322 420 H CB -0.609 28.994 29.762 -0.264 0.000 1.388 420 H HN 0.529 nan 8.280 nan 0.000 0.538 421 H N 1.183 120.055 119.070 -0.329 0.000 2.333 421 H HA 0.127 4.677 4.556 -0.010 0.000 0.302 421 H C 2.538 177.841 175.328 -0.043 0.000 1.075 421 H CA 1.380 57.323 56.048 -0.175 0.000 1.348 421 H CB -0.332 29.293 29.762 -0.228 0.000 1.393 421 H HN 0.517 nan 8.280 nan 0.000 0.509 422 A N 1.359 124.230 122.820 0.085 0.000 1.898 422 A HA -0.048 4.266 4.320 -0.010 0.000 0.216 422 A C 2.693 180.345 177.584 0.112 0.000 1.181 422 A CA 1.635 53.725 52.037 0.088 0.000 0.620 422 A CB -0.772 18.271 19.000 0.072 0.000 0.819 422 A HN 0.426 nan 8.150 nan 0.000 0.442 423 A N -0.100 122.787 122.820 0.111 0.000 1.877 423 A HA -0.123 4.191 4.320 -0.010 0.000 0.216 423 A C 2.469 180.147 177.584 0.156 0.000 1.186 423 A CA 2.646 54.768 52.037 0.141 0.000 0.620 423 A CB -1.461 17.613 19.000 0.123 0.000 0.822 423 A HN 0.762 nan 8.150 nan 0.000 0.443 424 T N -2.078 112.552 114.554 0.127 0.000 2.821 424 T HA 0.098 4.442 4.350 -0.010 0.000 0.267 424 T C 1.940 176.766 174.700 0.210 0.000 1.046 424 T CA 1.582 63.780 62.100 0.162 0.000 1.139 424 T CB -0.573 68.362 68.868 0.111 0.000 0.871 424 T HN 0.561 nan 8.240 nan 0.000 0.454 425 A N 2.403 125.321 122.820 0.163 0.000 1.902 425 A HA -0.047 4.267 4.320 -0.010 0.000 0.217 425 A C 2.782 180.453 177.584 0.145 0.000 1.181 425 A CA 2.379 54.501 52.037 0.142 0.000 0.623 425 A CB -1.221 17.844 19.000 0.109 0.000 0.818 425 A HN 0.754 nan 8.150 nan 0.000 0.443 426 S N -1.433 114.362 115.700 0.159 0.000 2.402 426 S HA -0.151 4.313 4.470 -0.010 0.000 0.229 426 S C 1.834 176.550 174.600 0.193 0.000 1.021 426 S CA 1.342 59.635 58.200 0.155 0.000 0.974 426 S CB -0.716 62.581 63.200 0.162 0.000 0.800 426 S HN 0.517 nan 8.310 nan 0.000 0.484 427 F N 1.759 121.767 119.950 0.097 0.000 2.234 427 F HA 0.063 4.585 4.527 -0.009 0.000 0.299 427 F C 2.294 178.176 175.800 0.137 0.000 1.087 427 F CA 1.180 59.251 58.000 0.118 0.000 1.340 427 F CB -0.173 38.877 39.000 0.084 0.000 1.031 427 F HN 0.116 nan 8.300 nan 0.000 0.500 428 M N 0.099 119.769 119.600 0.115 0.000 2.159 428 M HA -0.171 4.303 4.480 -0.010 0.000 0.263 428 M C 2.127 178.398 176.300 -0.048 0.000 1.063 428 M CA 1.434 56.751 55.300 0.028 0.000 1.110 428 M CB -1.122 31.540 32.600 0.102 0.000 1.374 428 M HN 0.060 nan 8.290 nan 0.000 0.411 429 K N -0.220 120.177 120.400 -0.004 0.000 2.057 429 K HA -0.188 4.126 4.320 -0.010 0.000 0.206 429 K C 1.992 178.561 176.600 -0.051 0.000 1.050 429 K CA 1.683 57.964 56.287 -0.011 0.000 0.935 429 K CB -0.615 31.903 32.500 0.030 0.000 0.715 429 K HN 0.354 nan 8.250 nan 0.000 0.439 430 H N 0.132 119.099 119.070 -0.173 0.000 2.352 430 H HA -0.041 4.508 4.556 -0.011 0.000 0.299 430 H C 1.674 176.823 175.328 -0.298 0.000 1.097 430 H CA 2.232 58.147 56.048 -0.223 0.000 1.311 430 H CB -0.201 29.386 29.762 -0.291 0.000 1.377 430 H HN 0.178 nan 8.280 nan 0.000 0.504 431 L N 0.062 120.982 121.223 -0.506 0.000 2.046 431 L HA -0.162 4.172 4.340 -0.010 0.000 0.208 431 L C 2.669 179.374 176.870 -0.276 0.000 1.077 431 L CA 1.882 56.456 54.840 -0.444 0.000 0.747 431 L CB -0.502 41.364 42.059 -0.323 0.000 0.896 431 L HN 0.494 nan 8.230 nan 0.000 0.432 432 E N 0.346 120.431 120.200 -0.192 0.000 2.047 432 E HA -0.225 4.119 4.350 -0.010 0.000 0.191 432 E C 1.924 178.446 176.600 -0.129 0.000 0.987 432 E CA 1.259 57.586 56.400 -0.123 0.000 0.799 432 E CB 0.113 29.767 29.700 -0.077 0.000 0.752 432 E HN 0.440 nan 8.360 nan 0.000 0.449 433 N N 0.958 119.572 118.700 -0.143 0.000 2.069 433 N HA -0.169 4.565 4.740 -0.010 0.000 0.191 433 N C 1.664 177.090 175.510 -0.140 0.000 1.031 433 N CA 1.228 54.212 53.050 -0.109 0.000 0.852 433 N CB -0.323 38.126 38.487 -0.064 0.000 1.018 433 N HN 0.252 nan 8.380 nan 0.000 0.423 434 E N 0.649 120.686 120.200 -0.272 0.000 2.150 434 E HA -0.165 4.179 4.350 -0.010 0.000 0.193 434 E C 1.906 178.409 176.600 -0.162 0.000 0.985 434 E CA 0.625 56.868 56.400 -0.263 0.000 0.814 434 E CB -0.160 29.272 29.700 -0.448 0.000 0.752 434 E HN 0.343 nan 8.360 nan 0.000 0.466 435 Q N 1.379 121.090 119.800 -0.148 0.000 2.084 435 Q HA -0.109 4.225 4.340 -0.010 0.000 0.202 435 Q C 1.782 177.734 176.000 -0.079 0.000 0.978 435 Q CA 1.638 57.382 55.803 -0.098 0.000 0.844 435 Q CB 0.041 28.727 28.738 -0.087 0.000 0.898 435 Q HN 0.119 nan 8.270 nan 0.000 0.426 436 K N -0.999 119.356 120.400 -0.075 0.000 2.167 436 K HA 0.065 4.379 4.320 -0.010 0.000 0.203 436 K C 1.915 178.487 176.600 -0.047 0.000 1.052 436 K CA 0.831 57.085 56.287 -0.055 0.000 0.956 436 K CB -0.012 32.461 32.500 -0.046 0.000 0.735 436 K HN 0.228 nan 8.250 nan 0.000 0.451 437 A N 1.237 124.028 122.820 -0.049 0.000 1.898 437 A HA -0.030 4.284 4.320 -0.010 0.000 0.214 437 A C 1.737 179.299 177.584 -0.036 0.000 1.183 437 A CA 0.996 53.017 52.037 -0.027 0.000 0.622 437 A CB 0.065 19.066 19.000 0.002 0.000 0.824 437 A HN 0.143 nan 8.150 nan 0.000 0.444 438 R N -2.459 118.005 120.500 -0.059 0.000 2.541 438 R HA 0.265 4.599 4.340 -0.010 0.000 0.332 438 R C 0.771 177.035 176.300 -0.060 0.000 0.951 438 R CA 0.480 56.547 56.100 -0.055 0.000 1.136 438 R CB 0.700 30.963 30.300 -0.062 0.000 1.449 438 R HN 0.678 nan 8.270 nan 0.000 0.531 439 G N 1.029 109.787 108.800 -0.071 0.000 2.160 439 G HA2 -0.180 3.774 3.960 -0.010 0.000 0.244 439 G HA3 -0.180 3.774 3.960 -0.010 0.000 0.244 439 G C 0.195 175.062 174.900 -0.056 0.000 1.022 439 G CA 0.127 45.178 45.100 -0.082 0.000 0.741 439 G HN 0.721 nan 8.290 nan 0.000 0.508 440 G N -2.481 106.298 108.800 -0.034 0.000 2.336 440 G HA2 0.548 4.502 3.960 -0.010 0.000 0.300 440 G HA3 0.548 4.502 3.960 -0.010 0.000 0.300 440 G C -0.872 174.040 174.900 0.020 0.000 1.375 440 G CA 0.312 45.430 45.100 0.030 0.000 0.885 440 G HN 1.909 nan 8.290 nan 0.000 0.599 441 C N 2.041 121.384 119.300 0.070 0.000 2.817 441 C HA 0.722 5.176 4.460 -0.010 0.000 0.385 441 C C -2.556 172.395 174.990 -0.064 0.000 1.050 441 C CA -1.225 57.775 59.018 -0.030 0.000 1.245 441 C CB 1.419 29.081 27.740 -0.129 0.000 1.706 441 C HN 0.693 nan 8.230 nan 0.000 0.488 442 P HA 0.392 nan 4.420 nan 0.000 0.271 442 P C -0.678 176.496 177.300 -0.210 0.000 1.233 442 P CA 0.592 63.247 63.100 -0.741 0.000 0.764 442 P CB 0.993 32.047 31.700 -1.077 0.000 0.825 443 A N 2.935 125.721 122.820 -0.057 0.000 2.455 443 A HA 0.392 4.707 4.320 -0.010 0.000 0.300 443 A C -0.897 176.749 177.584 0.103 0.000 1.040 443 A CA -0.586 51.511 52.037 0.099 0.000 0.697 443 A CB 1.252 20.433 19.000 0.303 0.000 1.265 443 A HN 0.452 nan 8.150 nan 0.000 0.407 444 D N 2.235 122.681 120.400 0.078 0.000 2.456 444 D HA 0.097 4.731 4.640 -0.010 0.000 0.219 444 D C 0.813 177.246 176.300 0.222 0.000 1.126 444 D CA -0.439 53.645 54.000 0.140 0.000 0.890 444 D CB 0.374 41.206 40.800 0.054 0.000 1.025 444 D HN 0.632 nan 8.370 nan 0.000 0.511 445 W N 4.317 125.662 121.300 0.076 0.000 2.304 445 W HA -0.314 4.340 4.660 -0.010 0.000 0.315 445 W C 1.977 178.527 176.519 0.052 0.000 1.233 445 W CA 2.369 59.741 57.345 0.046 0.000 1.261 445 W CB 0.018 29.484 29.460 0.010 0.000 1.150 445 W HN 0.563 nan 8.180 nan 0.000 0.494 446 A N -1.184 121.913 122.820 0.462 0.000 1.978 446 A HA -0.207 4.107 4.320 -0.010 0.000 0.220 446 A C 1.484 179.095 177.584 0.046 0.000 1.170 446 A CA 1.705 53.917 52.037 0.291 0.000 0.636 446 A CB -1.275 17.920 19.000 0.325 0.000 0.810 446 A HN 0.550 nan 8.150 nan 0.000 0.448 447 W N -0.951 120.309 121.300 -0.067 0.000 2.704 447 W HA 0.200 4.854 4.660 -0.010 0.000 0.266 447 W C 1.847 178.243 176.519 -0.205 0.000 1.266 447 W CA -0.127 57.154 57.345 -0.108 0.000 1.377 447 W CB -0.052 29.371 29.460 -0.061 0.000 1.082 447 W HN 0.128 nan 8.180 nan 0.000 0.608 448 I N -0.069 120.451 120.570 -0.084 0.000 2.353 448 I HA -0.080 4.084 4.170 -0.010 0.000 0.248 448 I C 0.693 176.604 176.117 -0.344 0.000 1.119 448 I CA 0.815 61.933 61.300 -0.303 0.000 1.417 448 I CB -1.507 36.232 38.000 -0.435 0.000 1.078 448 I HN -0.402 nan 8.210 nan 0.000 0.421 449 V N 4.869 124.495 119.914 -0.480 0.000 2.521 449 V HA 0.083 4.197 4.120 -0.010 0.000 0.286 449 V C -1.708 174.206 176.094 -0.301 0.000 1.034 449 V CA -1.093 60.917 62.300 -0.484 0.000 1.045 449 V CB 0.187 31.479 31.823 -0.884 0.000 0.974 449 V HN 0.178 nan 8.190 nan 0.000 0.480 450 P HA 0.124 nan 4.420 nan 0.000 0.269 450 P C -1.983 175.185 177.300 -0.221 0.000 1.215 450 P CA -1.324 61.651 63.100 -0.207 0.000 0.780 450 P CB 0.220 31.802 31.700 -0.197 0.000 0.898 451 P HA -0.033 nan 4.420 nan 0.000 0.228 451 P C 0.536 177.718 177.300 -0.196 0.000 1.151 451 P CA 1.262 64.239 63.100 -0.206 0.000 0.770 451 P CB 0.030 31.605 31.700 -0.208 0.000 0.786 452 I N -6.939 113.478 120.570 -0.256 0.000 2.865 452 I HA 0.458 4.622 4.170 -0.010 0.000 0.302 452 I C -0.193 175.797 176.117 -0.213 0.000 1.140 452 I CA -1.219 59.945 61.300 -0.226 0.000 1.021 452 I CB 2.106 39.954 38.000 -0.253 0.000 1.233 452 I HN -0.392 nan 8.210 nan 0.000 0.427 453 S N 2.430 118.063 115.700 -0.113 0.000 3.581 453 S HA -0.190 4.274 4.470 -0.010 0.000 0.354 453 S C 1.357 175.919 174.600 -0.063 0.000 1.059 453 S CA 0.805 58.978 58.200 -0.045 0.000 1.060 453 S CB -1.685 61.564 63.200 0.081 0.000 0.908 453 S HN 1.269 nan 8.310 nan 0.000 0.475 454 G N 2.355 111.088 108.800 -0.113 0.000 2.553 454 G HA2 -0.320 3.634 3.960 -0.010 0.000 0.218 454 G HA3 -0.320 3.634 3.960 -0.010 0.000 0.218 454 G C 1.468 176.211 174.900 -0.262 0.000 1.195 454 G CA 1.530 46.571 45.100 -0.098 0.000 0.779 454 G HN 1.301 nan 8.290 nan 0.000 0.577 455 S N 0.318 115.567 115.700 -0.752 0.000 2.547 455 S HA 0.147 4.611 4.470 -0.010 0.000 0.235 455 S C 2.076 176.598 174.600 -0.129 0.000 0.980 455 S CA 0.669 58.287 58.200 -0.969 0.000 0.941 455 S CB -0.212 62.289 63.200 -1.165 0.000 0.763 455 S HN 0.327 nan 8.310 nan 0.000 0.532 456 L N 1.855 123.058 121.223 -0.033 0.000 2.554 456 L HA 0.145 4.479 4.340 -0.010 0.000 0.226 456 L C 1.219 178.211 176.870 0.203 0.000 1.137 456 L CA 0.488 55.398 54.840 0.117 0.000 0.863 456 L CB -0.867 41.290 42.059 0.163 0.000 0.985 456 L HN 0.483 nan 8.230 nan 0.000 0.451 457 T N -4.301 110.360 114.554 0.180 0.000 2.925 457 T HA 0.320 4.664 4.350 -0.010 0.000 0.285 457 T C -1.710 173.159 174.700 0.282 0.000 1.021 457 T CA -2.012 60.215 62.100 0.211 0.000 1.042 457 T CB 1.977 70.924 68.868 0.133 0.000 1.037 457 T HN -0.206 nan 8.240 nan 0.000 0.481 458 P HA -0.087 nan 4.420 nan 0.000 0.220 458 P C 1.821 179.323 177.300 0.337 0.000 1.148 458 P CA 1.064 64.360 63.100 0.328 0.000 0.803 458 P CB -0.339 31.496 31.700 0.226 0.000 0.782 459 V N -3.633 116.429 119.914 0.247 0.000 2.594 459 V HA -0.201 3.913 4.120 -0.010 0.000 0.253 459 V C 2.371 178.565 176.094 0.167 0.000 1.069 459 V CA 1.273 63.692 62.300 0.198 0.000 1.082 459 V CB -2.243 29.633 31.823 0.089 0.000 0.680 459 V HN -0.116 nan 8.190 nan 0.000 0.469 460 F N 2.002 121.927 119.950 -0.042 0.000 2.126 460 F HA -0.160 4.361 4.527 -0.010 0.000 0.299 460 F C 2.438 178.346 175.800 0.179 0.000 1.096 460 F CA 2.228 60.206 58.000 -0.038 0.000 1.255 460 F CB -0.333 38.507 39.000 -0.267 0.000 0.997 460 F HN 0.292 nan 8.300 nan 0.000 0.479 461 H N -0.827 118.593 119.070 0.583 0.000 2.533 461 H HA 0.105 4.655 4.556 -0.010 0.000 0.271 461 H C 0.186 175.768 175.328 0.422 0.000 1.000 461 H CA 0.236 56.576 56.048 0.486 0.000 1.149 461 H CB -0.265 29.755 29.762 0.429 0.000 1.375 461 H HN 0.261 nan 8.280 nan 0.000 0.582 462 Q N 1.865 121.943 119.800 0.464 0.000 2.347 462 Q HA 0.175 4.509 4.340 -0.010 0.000 0.262 462 Q C -0.646 175.587 176.000 0.388 0.000 0.980 462 Q CA -0.494 55.535 55.803 0.377 0.000 0.867 462 Q CB 0.927 29.855 28.738 0.316 0.000 1.242 462 Q HN 0.228 nan 8.270 nan 0.000 0.453 463 E N 3.577 123.954 120.200 0.295 0.000 2.373 463 E HA 0.272 4.616 4.350 -0.010 0.000 0.267 463 E C -0.425 176.310 176.600 0.226 0.000 1.032 463 E CA 0.271 56.802 56.400 0.218 0.000 0.889 463 E CB 0.849 30.660 29.700 0.186 0.000 0.984 463 E HN 0.603 nan 8.360 nan 0.000 0.425 464 M N 1.199 120.936 119.600 0.228 0.000 2.658 464 M HA 0.458 4.932 4.480 -0.010 0.000 0.295 464 M C -1.128 175.292 176.300 0.200 0.000 1.248 464 M CA -1.093 54.351 55.300 0.240 0.000 0.843 464 M CB 2.341 35.134 32.600 0.321 0.000 1.749 464 M HN 0.146 nan 8.290 nan 0.000 0.464 465 V N 1.080 121.126 119.914 0.221 0.000 2.487 465 V HA 0.404 4.518 4.120 -0.010 0.000 0.298 465 V C -0.831 175.422 176.094 0.264 0.000 1.028 465 V CA -0.759 61.704 62.300 0.271 0.000 0.860 465 V CB 1.713 33.745 31.823 0.348 0.000 0.991 465 V HN 0.876 nan 8.190 nan 0.000 0.427 466 N N 3.585 122.429 118.700 0.241 0.000 2.408 466 N HA 0.672 5.406 4.740 -0.010 0.000 0.280 466 N C -1.640 174.016 175.510 0.244 0.000 1.002 466 N CA -0.385 52.737 53.050 0.119 0.000 0.907 466 N CB 1.455 40.008 38.487 0.110 0.000 1.161 466 N HN 0.734 nan 8.380 nan 0.000 0.488 467 Y N 1.056 121.408 120.300 0.087 0.000 2.656 467 Y HA 0.463 5.007 4.550 -0.011 0.000 0.334 467 Y C -1.794 174.181 175.900 0.124 0.000 1.179 467 Y CA -1.423 56.741 58.100 0.107 0.000 1.050 467 Y CB 0.672 39.186 38.460 0.091 0.000 1.308 467 Y HN 0.285 nan 8.280 nan 0.000 0.456 468 F N 3.299 123.349 119.950 0.167 0.000 2.405 468 F HA 0.745 5.266 4.527 -0.009 0.000 0.355 468 F C -1.372 174.493 175.800 0.109 0.000 1.121 468 F CA -0.682 57.359 58.000 0.068 0.000 1.112 468 F CB 0.494 39.522 39.000 0.047 0.000 1.126 468 F HN 0.499 nan 8.300 nan 0.000 0.481 469 L N 4.561 125.467 121.223 -0.528 0.000 2.319 469 L HA 0.569 4.903 4.340 -0.010 0.000 0.267 469 L C -0.350 176.086 176.870 -0.722 0.000 1.011 469 L CA -0.994 53.628 54.840 -0.363 0.000 0.818 469 L CB 2.065 44.017 42.059 -0.178 0.000 1.316 469 L HN 0.534 nan 8.230 nan 0.000 0.432 470 S N 0.990 116.497 115.700 -0.321 0.000 2.536 470 S HA 0.637 5.101 4.470 -0.010 0.000 0.298 470 S C -2.606 171.937 174.600 -0.095 0.000 1.083 470 S CA -1.472 56.592 58.200 -0.228 0.000 0.995 470 S CB 1.933 65.150 63.200 0.028 0.000 1.058 470 S HN 0.215 nan 8.310 nan 0.000 0.488 471 P HA 0.382 nan 4.420 nan 0.000 0.269 471 P C -1.276 175.802 177.300 -0.369 0.000 1.211 471 P CA 0.047 63.007 63.100 -0.233 0.000 0.781 471 P CB 0.491 32.025 31.700 -0.276 0.000 0.877 472 A N 1.285 123.873 122.820 -0.386 0.000 2.610 472 A HA 0.679 4.993 4.320 -0.010 0.000 0.291 472 A C -1.703 175.644 177.584 -0.394 0.000 1.086 472 A CA -0.497 51.294 52.037 -0.411 0.000 0.677 472 A CB 0.751 19.481 19.000 -0.450 0.000 1.278 472 A HN 0.330 nan 8.150 nan 0.000 0.414 473 F N 0.899 120.773 119.950 -0.127 0.000 2.415 473 F HA 0.663 5.183 4.527 -0.011 0.000 0.348 473 F C 0.906 176.660 175.800 -0.077 0.000 1.119 473 F CA 0.017 57.960 58.000 -0.094 0.000 1.069 473 F CB 1.843 40.736 39.000 -0.178 0.000 1.124 473 F HN 0.536 nan 8.300 nan 0.000 0.472 474 R N 2.015 122.600 120.500 0.141 0.000 2.854 474 R HA 0.463 4.797 4.340 -0.010 0.000 0.271 474 R C -1.380 174.943 176.300 0.039 0.000 0.994 474 R CA -1.133 54.992 56.100 0.042 0.000 0.945 474 R CB 1.916 32.279 30.300 0.105 0.000 1.194 474 R HN 0.550 nan 8.270 nan 0.000 0.476 475 Y N 1.177 121.565 120.300 0.146 0.000 2.326 475 Y HA 0.140 4.685 4.550 -0.009 0.000 0.333 475 Y C 0.638 176.546 175.900 0.014 0.000 1.240 475 Y CA -0.051 58.117 58.100 0.115 0.000 1.365 475 Y CB 1.112 39.690 38.460 0.197 0.000 1.289 475 Y HN 0.436 nan 8.280 nan 0.000 0.548 476 Q N 1.119 120.996 119.800 0.127 0.000 2.456 476 Q HA 0.599 4.933 4.340 -0.010 0.000 0.284 476 Q C -3.085 172.827 176.000 -0.147 0.000 1.061 476 Q CA -2.490 53.303 55.803 -0.017 0.000 0.799 476 Q CB 1.611 30.348 28.738 -0.002 0.000 1.445 476 Q HN 0.315 nan 8.270 nan 0.000 0.411 477 P HA 0.090 nan 4.420 nan 0.000 0.269 477 P C -0.976 176.065 177.300 -0.432 0.000 1.209 477 P CA -0.065 62.841 63.100 -0.323 0.000 0.776 477 P CB 0.412 31.948 31.700 -0.274 0.000 0.876 478 D N 3.498 123.502 120.400 -0.660 0.000 2.443 478 D HA -0.021 4.613 4.640 -0.010 0.000 0.239 478 D C -0.998 174.688 176.300 -1.023 0.000 1.136 478 D CA -0.809 52.535 54.000 -1.093 0.000 0.879 478 D CB 0.382 39.996 40.800 -1.977 0.000 1.195 478 D HN 0.289 nan 8.370 nan 0.000 0.443 479 P HA -0.134 nan 4.420 nan 0.000 0.218 479 P C 0.458 177.402 177.300 -0.593 0.000 1.146 479 P CA 1.125 63.797 63.100 -0.713 0.000 0.813 479 P CB 0.079 31.213 31.700 -0.943 0.000 0.778 480 W N 0.000 120.848 121.300 -0.754 0.000 2.388 480 W HA 0.000 4.654 4.660 -0.010 0.000 0.303 480 W CA 0.000 57.108 57.345 -0.394 0.000 1.226 480 W CB 0.000 29.273 29.460 -0.311 0.000 1.126 480 W HN 0.000 nan 8.180 nan 0.000 0.535