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 1m9k_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 PDPWK 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 0.000 176.471 176.600 -0.215 0.000 0.988 67 K CA 0.000 56.151 56.287 -0.227 0.000 0.838 67 K CB 0.000 32.251 32.500 -0.415 0.000 1.064 68 F N 3.899 123.878 119.950 0.049 0.000 2.444 68 F HA 0.429 4.961 4.527 0.009 0.000 0.342 68 F C -2.052 173.845 175.800 0.161 0.000 1.121 68 F CA -2.223 55.828 58.000 0.085 0.000 0.997 68 F CB 1.552 40.608 39.000 0.094 0.000 1.130 68 F HN -0.154 nan 8.300 nan 0.000 0.454 69 P HA 0.150 nan 4.420 nan 0.000 0.267 69 P C -0.359 176.985 177.300 0.073 0.000 1.209 69 P CA -0.077 63.118 63.100 0.158 0.000 0.763 69 P CB 0.446 32.208 31.700 0.104 0.000 0.816 70 R N 2.674 123.142 120.500 -0.053 0.000 2.221 70 R HA 0.545 4.891 4.340 0.009 0.000 0.327 70 R C -0.095 176.059 176.300 -0.243 0.000 1.033 70 R CA -0.594 55.253 56.100 -0.420 0.000 0.887 70 R CB -0.088 29.986 30.300 -0.376 0.000 1.057 70 R HN 0.533 nan 8.270 nan 0.000 0.455 71 V N -0.699 119.054 119.914 -0.268 0.000 2.555 71 V HA 0.761 4.887 4.120 0.009 0.000 0.302 71 V C -0.177 175.814 176.094 -0.172 0.000 1.038 71 V CA -1.305 60.919 62.300 -0.127 0.000 0.887 71 V CB 1.780 33.581 31.823 -0.037 0.000 0.991 71 V HN 0.914 nan 8.190 nan 0.000 0.434 72 K N 3.407 123.717 120.400 -0.151 0.000 2.259 72 K HA 0.457 4.782 4.320 0.009 0.000 0.249 72 K C -0.912 175.540 176.600 -0.246 0.000 0.942 72 K CA -0.735 55.374 56.287 -0.297 0.000 0.816 72 K CB 1.883 34.045 32.500 -0.562 0.000 1.155 72 K HN 0.908 nan 8.250 nan 0.000 0.428 73 N N 3.652 122.209 118.700 -0.239 0.000 2.425 73 N HA 0.103 4.848 4.740 0.009 0.000 0.268 73 N C -0.251 175.162 175.510 -0.161 0.000 0.991 73 N CA -0.331 52.687 53.050 -0.053 0.000 0.931 73 N CB 0.521 39.017 38.487 0.015 0.000 1.130 73 N HN 0.668 nan 8.380 nan 0.000 0.493 74 W N 2.134 123.515 121.300 0.134 0.000 2.678 74 W HA 0.125 4.791 4.660 0.009 0.000 0.256 74 W C 2.079 178.643 176.519 0.074 0.000 1.280 74 W CA -0.099 57.315 57.345 0.115 0.000 1.345 74 W CB 0.311 29.867 29.460 0.161 0.000 1.118 74 W HN 0.669 nan 8.180 nan 0.000 0.629 75 E N 0.060 120.391 120.200 0.220 0.000 2.060 75 E HA -0.126 4.229 4.350 0.009 0.000 0.189 75 E C 1.794 178.422 176.600 0.046 0.000 0.974 75 E CA 1.247 57.690 56.400 0.072 0.000 0.808 75 E CB 0.007 29.730 29.700 0.038 0.000 0.768 75 E HN 0.075 nan 8.360 nan 0.000 0.453 76 V N -0.573 119.363 119.914 0.037 0.000 2.825 76 V HA 0.152 4.277 4.120 0.009 0.000 0.246 76 V C 1.731 177.806 176.094 -0.032 0.000 1.068 76 V CA 1.154 63.457 62.300 0.004 0.000 1.088 76 V CB 0.402 32.228 31.823 0.005 0.000 0.733 76 V HN 0.634 nan 8.190 nan 0.000 0.468 77 G N 0.778 109.529 108.800 -0.081 0.000 2.234 77 G HA2 -0.277 3.688 3.960 0.009 0.000 0.235 77 G HA3 -0.277 3.688 3.960 0.009 0.000 0.235 77 G C 0.574 175.365 174.900 -0.181 0.000 0.997 77 G CA 0.342 45.349 45.100 -0.156 0.000 0.623 77 G HN 0.832 nan 8.290 nan 0.000 0.514 78 S N 0.286 115.913 115.700 -0.121 0.000 2.566 78 S HA 0.564 5.040 4.470 0.009 0.000 0.280 78 S C 0.214 174.724 174.600 -0.150 0.000 1.343 78 S CA 0.214 58.350 58.200 -0.105 0.000 1.036 78 S CB 1.384 64.547 63.200 -0.061 0.000 0.866 78 S HN 0.743 nan 8.310 nan 0.000 0.526 79 I N 1.670 122.163 120.570 -0.128 0.000 2.608 79 I HA 0.528 4.704 4.170 0.009 0.000 0.295 79 I C 0.066 176.103 176.117 -0.134 0.000 1.049 79 I CA -0.548 60.648 61.300 -0.173 0.000 1.063 79 I CB 2.606 40.489 38.000 -0.194 0.000 1.248 79 I HN 0.981 nan 8.210 nan 0.000 0.424 80 T N 0.799 115.232 114.554 -0.202 0.000 2.865 80 T HA 0.638 4.993 4.350 0.009 0.000 0.294 80 T C -1.325 173.203 174.700 -0.287 0.000 1.119 80 T CA -0.808 61.225 62.100 -0.112 0.000 1.007 80 T CB 1.717 70.554 68.868 -0.052 0.000 1.225 80 T HN 0.263 nan 8.240 nan 0.000 0.515 81 Y N 0.026 120.297 120.300 -0.048 0.000 2.376 81 Y HA 0.454 5.009 4.550 0.009 0.000 0.340 81 Y C -0.023 175.816 175.900 -0.102 0.000 0.965 81 Y CA -1.103 56.969 58.100 -0.046 0.000 1.078 81 Y CB 1.740 40.175 38.460 -0.042 0.000 1.193 81 Y HN 0.705 nan 8.280 nan 0.000 0.452 82 D N 2.432 122.859 120.400 0.045 0.000 2.453 82 D HA 0.041 4.687 4.640 0.009 0.000 0.223 82 D C 0.971 177.195 176.300 -0.126 0.000 1.183 82 D CA 0.203 54.195 54.000 -0.013 0.000 0.933 82 D CB 0.870 41.706 40.800 0.061 0.000 1.038 82 D HN 0.830 nan 8.370 nan 0.000 0.513 83 T N 0.755 115.106 114.554 -0.339 0.000 2.985 83 T HA -0.147 4.209 4.350 0.009 0.000 0.266 83 T C 1.946 176.474 174.700 -0.287 0.000 1.076 83 T CA 0.039 61.716 62.100 -0.705 0.000 1.135 83 T CB 0.011 68.282 68.868 -0.996 0.000 0.890 83 T HN 0.263 nan 8.240 nan 0.000 0.480 84 L N 2.888 124.003 121.223 -0.179 0.000 2.131 84 L HA -0.027 4.319 4.340 0.009 0.000 0.210 84 L C 2.619 179.337 176.870 -0.252 0.000 1.092 84 L CA 1.890 56.671 54.840 -0.098 0.000 0.759 84 L CB -0.963 41.117 42.059 0.034 0.000 0.903 84 L HN 0.520 nan 8.230 nan 0.000 0.435 85 S N -0.665 114.713 115.700 -0.536 0.000 2.400 85 S HA -0.158 4.318 4.470 0.009 0.000 0.232 85 S C 2.106 176.450 174.600 -0.427 0.000 1.025 85 S CA 0.816 58.364 58.200 -1.087 0.000 0.993 85 S CB -1.021 61.680 63.200 -0.832 0.000 0.808 85 S HN 0.500 nan 8.310 nan 0.000 0.478 86 A N 1.190 123.949 122.820 -0.102 0.000 2.125 86 A HA -0.033 4.292 4.320 0.009 0.000 0.219 86 A C 2.060 179.651 177.584 0.012 0.000 1.156 86 A CA 1.141 53.203 52.037 0.043 0.000 0.671 86 A CB -0.545 18.624 19.000 0.282 0.000 0.794 86 A HN 0.716 nan 8.150 nan 0.000 0.459 87 Q N -0.274 119.512 119.800 -0.023 0.000 2.246 87 Q HA 0.386 4.732 4.340 0.009 0.000 0.202 87 Q C 0.437 176.467 176.000 0.051 0.000 0.883 87 Q CA -0.035 55.782 55.803 0.022 0.000 0.952 87 Q CB 0.128 28.884 28.738 0.030 0.000 1.078 87 Q HN 0.593 nan 8.270 nan 0.000 0.493 88 A N 1.043 123.881 122.820 0.030 0.000 2.561 88 A HA -0.107 4.218 4.320 0.009 0.000 0.251 88 A C 0.707 178.398 177.584 0.178 0.000 1.062 88 A CA 0.279 52.407 52.037 0.153 0.000 0.761 88 A CB 0.293 19.379 19.000 0.144 0.000 0.986 88 A HN 0.381 nan 8.150 nan 0.000 0.510 89 Q N 0.442 120.394 119.800 0.253 0.000 2.389 89 Q HA 0.016 4.361 4.340 0.009 0.000 0.204 89 Q C 0.866 177.040 176.000 0.290 0.000 0.944 89 Q CA 1.012 56.974 55.803 0.265 0.000 0.908 89 Q CB 0.266 29.163 28.738 0.265 0.000 1.002 89 Q HN 0.869 nan 8.270 nan 0.000 0.493 90 Q N -0.330 119.682 119.800 0.354 0.000 2.501 90 Q HA 0.187 4.532 4.340 0.009 0.000 0.288 90 Q C -1.637 174.401 176.000 0.064 0.000 1.051 90 Q CA -0.809 55.049 55.803 0.092 0.000 0.788 90 Q CB 1.847 30.398 28.738 -0.311 0.000 1.469 90 Q HN -0.058 nan 8.270 nan 0.000 0.416 91 D N 0.876 121.265 120.400 -0.017 0.000 2.256 91 D HA 0.361 5.006 4.640 0.009 0.000 0.250 91 D C -0.051 176.246 176.300 -0.006 0.000 1.093 91 D CA 0.218 54.223 54.000 0.009 0.000 0.882 91 D CB 1.505 42.306 40.800 0.001 0.000 1.185 91 D HN 0.657 nan 8.370 nan 0.000 0.437 92 G N 1.347 110.174 108.800 0.044 0.000 2.525 92 G HA2 0.321 4.286 3.960 0.009 0.000 0.287 92 G HA3 0.321 4.286 3.960 0.009 0.000 0.287 92 G C -1.289 173.630 174.900 0.033 0.000 1.350 92 G CA -0.601 44.527 45.100 0.047 0.000 1.039 92 G HN 0.352 nan 8.290 nan 0.000 0.513 93 P HA 0.154 nan 4.420 nan 0.000 0.245 93 P C 0.292 177.613 177.300 0.035 0.000 1.203 93 P CA -0.048 63.072 63.100 0.034 0.000 0.792 93 P CB 0.162 31.887 31.700 0.041 0.000 0.997 94 C N 1.155 120.480 119.300 0.042 0.000 2.604 94 C HA 0.548 5.013 4.460 0.009 0.000 0.396 94 C C 1.100 176.109 174.990 0.032 0.000 1.282 94 C CA 0.162 59.203 59.018 0.038 0.000 2.292 94 C CB 0.600 28.367 27.740 0.045 0.000 2.633 94 C HN 0.410 nan 8.230 nan 0.000 0.620 95 T N -1.325 113.245 114.554 0.026 0.000 2.841 95 T HA 0.418 4.773 4.350 0.009 0.000 0.296 95 T C -2.454 172.256 174.700 0.018 0.000 1.166 95 T CA -1.128 60.984 62.100 0.021 0.000 1.007 95 T CB 1.318 70.196 68.868 0.016 0.000 1.253 95 T HN 0.258 nan 8.240 nan 0.000 0.511 96 P HA 0.022 nan 4.420 nan 0.000 0.221 96 P C 1.542 178.848 177.300 0.010 0.000 1.145 96 P CA 0.541 63.648 63.100 0.012 0.000 0.795 96 P CB 0.173 31.879 31.700 0.010 0.000 0.775 97 R N -0.430 120.076 120.500 0.010 0.000 2.093 97 R HA 0.084 4.430 4.340 0.009 0.000 0.224 97 R C 1.137 177.442 176.300 0.008 0.000 1.101 97 R CA 0.997 57.102 56.100 0.008 0.000 0.979 97 R CB -0.278 30.027 30.300 0.008 0.000 0.877 97 R HN 0.290 nan 8.270 nan 0.000 0.441 98 R N -0.514 119.993 120.500 0.011 0.000 2.604 98 R HA 0.185 4.531 4.340 0.009 0.000 0.270 98 R C -1.341 174.969 176.300 0.016 0.000 1.052 98 R CA -0.636 55.471 56.100 0.012 0.000 0.902 98 R CB 0.296 30.603 30.300 0.012 0.000 1.233 98 R HN 0.002 nan 8.270 nan 0.000 0.455 99 C N 4.035 123.344 119.300 0.015 0.000 2.330 99 C HA 0.590 5.055 4.460 0.009 0.000 0.344 99 C C 0.658 175.664 174.990 0.027 0.000 1.273 99 C CA -0.646 58.385 59.018 0.021 0.000 1.879 99 C CB -0.703 27.045 27.740 0.014 0.000 2.376 99 C HN 0.796 nan 8.230 nan 0.000 0.534 100 L N 5.740 126.986 121.223 0.037 0.000 3.202 100 L HA 0.295 4.641 4.340 0.009 0.000 0.278 100 L C 1.974 178.880 176.870 0.059 0.000 1.268 100 L CA 0.184 55.050 54.840 0.045 0.000 1.034 100 L CB 0.018 42.102 42.059 0.042 0.000 1.407 100 L HN 1.020 nan 8.230 nan 0.000 0.581 101 G N 0.287 109.125 108.800 0.064 0.000 2.448 101 G HA2 -0.266 3.700 3.960 0.009 0.000 0.219 101 G HA3 -0.266 3.700 3.960 0.009 0.000 0.219 101 G C 1.616 176.589 174.900 0.121 0.000 1.127 101 G CA 1.158 46.310 45.100 0.086 0.000 0.766 101 G HN 0.510 nan 8.290 nan 0.000 0.552 102 S N -0.102 115.666 115.700 0.113 0.000 2.561 102 S HA 0.250 4.725 4.470 0.009 0.000 0.225 102 S C 0.991 175.676 174.600 0.141 0.000 0.977 102 S CA -0.340 57.946 58.200 0.142 0.000 0.926 102 S CB -0.158 63.103 63.200 0.101 0.000 0.769 102 S HN 0.090 nan 8.310 nan 0.000 0.533 103 L N 2.540 123.827 121.223 0.107 0.000 2.410 103 L HA 0.167 4.512 4.340 0.009 0.000 0.273 103 L C 1.547 178.463 176.870 0.078 0.000 1.144 103 L CA -0.095 54.798 54.840 0.088 0.000 0.863 103 L CB 0.773 42.877 42.059 0.074 0.000 1.140 103 L HN 0.112 nan 8.230 nan 0.000 0.463 104 V N 4.164 124.098 119.914 0.034 0.000 2.307 104 V HA -0.184 3.941 4.120 0.009 0.000 0.245 104 V C 0.803 176.601 176.094 -0.492 0.000 1.045 104 V CA 1.630 63.839 62.300 -0.151 0.000 1.024 104 V CB -0.379 31.274 31.823 -0.284 0.000 0.651 104 V HN 0.474 nan 8.190 nan 0.000 0.449 121 E N 0.802 121.017 120.200 0.026 0.000 2.150 121 E HA -0.209 4.146 4.350 0.009 0.000 0.193 121 E C 2.002 178.622 176.600 0.033 0.000 0.985 121 E CA 2.071 58.486 56.400 0.025 0.000 0.814 121 E CB -0.492 29.219 29.700 0.019 0.000 0.752 121 E HN 0.550 nan 8.360 nan 0.000 0.466 122 Q N -0.648 119.173 119.800 0.035 0.000 2.046 122 Q HA -0.029 4.316 4.340 0.009 0.000 0.200 122 Q C 2.168 178.203 176.000 0.058 0.000 0.975 122 Q CA 1.583 57.412 55.803 0.042 0.000 0.836 122 Q CB -0.326 28.432 28.738 0.033 0.000 0.896 122 Q HN 0.511 nan 8.270 nan 0.000 0.428 123 L N -0.145 121.115 121.223 0.061 0.000 2.042 123 L HA -0.146 4.199 4.340 0.009 0.000 0.210 123 L C 1.956 178.885 176.870 0.098 0.000 1.076 123 L CA 1.673 56.566 54.840 0.090 0.000 0.749 123 L CB -0.920 41.195 42.059 0.093 0.000 0.893 123 L HN 0.376 nan 8.230 nan 0.000 0.432 124 L N -0.304 120.957 121.223 0.063 0.000 2.012 124 L HA -0.196 4.150 4.340 0.009 0.000 0.210 124 L C 2.839 179.738 176.870 0.047 0.000 1.073 124 L CA 2.246 57.107 54.840 0.036 0.000 0.748 124 L CB -1.389 40.682 42.059 0.019 0.000 0.891 124 L HN 0.687 nan 8.230 nan 0.000 0.431 125 S N -1.416 114.318 115.700 0.057 0.000 2.383 125 S HA -0.224 4.251 4.470 0.009 0.000 0.227 125 S C 1.799 176.459 174.600 0.100 0.000 1.026 125 S CA 0.911 59.151 58.200 0.067 0.000 0.981 125 S CB -0.383 62.853 63.200 0.060 0.000 0.818 125 S HN 0.515 nan 8.310 nan 0.000 0.472 126 Q N 1.119 120.988 119.800 0.116 0.000 2.079 126 Q HA 0.070 4.415 4.340 0.009 0.000 0.200 126 Q C 2.636 178.761 176.000 0.209 0.000 0.974 126 Q CA 1.356 57.253 55.803 0.157 0.000 0.840 126 Q CB -0.532 28.294 28.738 0.147 0.000 0.898 126 Q HN 0.772 nan 8.270 nan 0.000 0.430 127 A N 1.376 124.308 122.820 0.187 0.000 1.877 127 A HA -0.207 4.119 4.320 0.009 0.000 0.216 127 A C 2.007 179.697 177.584 0.176 0.000 1.186 127 A CA 1.365 53.520 52.037 0.197 0.000 0.620 127 A CB -0.411 18.571 19.000 -0.030 0.000 0.822 127 A HN 0.213 nan 8.150 nan 0.000 0.443 128 R N -0.588 119.973 120.500 0.103 0.000 2.081 128 R HA -0.165 4.181 4.340 0.009 0.000 0.235 128 R C 2.034 178.422 176.300 0.148 0.000 1.131 128 R CA 1.663 57.823 56.100 0.101 0.000 0.960 128 R CB -0.510 29.826 30.300 0.060 0.000 0.856 128 R HN 0.745 nan 8.270 nan 0.000 0.436 129 D N 0.122 120.618 120.400 0.160 0.000 2.117 129 D HA -0.206 4.439 4.640 0.009 0.000 0.197 129 D C 1.664 178.083 176.300 0.198 0.000 0.987 129 D CA 0.897 54.995 54.000 0.162 0.000 0.829 129 D CB -0.048 40.846 40.800 0.158 0.000 0.961 129 D HN 0.151 nan 8.370 nan 0.000 0.460 130 F N 0.784 120.825 119.950 0.153 0.000 2.134 130 F HA -0.083 4.458 4.527 0.024 0.000 0.299 130 F C 1.883 177.818 175.800 0.226 0.000 1.097 130 F CA 0.999 59.118 58.000 0.199 0.000 1.264 130 F CB -0.206 38.920 39.000 0.209 0.000 1.001 130 F HN -0.005 nan 8.300 nan 0.000 0.479 131 I N 0.966 121.555 120.570 0.032 0.000 2.286 131 I HA -0.298 3.877 4.170 0.009 0.000 0.248 131 I C 1.990 178.123 176.117 0.026 0.000 1.115 131 I CA 1.165 62.480 61.300 0.025 0.000 1.392 131 I CB -1.658 36.464 38.000 0.204 0.000 1.065 131 I HN 0.233 nan 8.210 nan 0.000 0.418 132 N N 0.877 119.619 118.700 0.070 0.000 2.120 132 N HA -0.186 4.560 4.740 0.009 0.000 0.188 132 N C 1.839 177.296 175.510 -0.088 0.000 1.024 132 N CA 1.092 54.167 53.050 0.043 0.000 0.852 132 N CB -0.314 38.251 38.487 0.130 0.000 1.003 132 N HN 0.508 nan 8.380 nan 0.000 0.424 133 Q N -0.461 119.289 119.800 -0.084 0.000 2.050 133 Q HA -0.175 4.171 4.340 0.009 0.000 0.202 133 Q C 1.859 177.645 176.000 -0.357 0.000 0.980 133 Q CA 1.332 57.092 55.803 -0.071 0.000 0.840 133 Q CB -0.312 28.505 28.738 0.131 0.000 0.898 133 Q HN 0.498 nan 8.270 nan 0.000 0.424 134 Y N -0.049 119.782 120.300 -0.781 0.000 2.128 134 Y HA -0.327 4.245 4.550 0.038 0.000 0.284 134 Y C 1.809 177.143 175.900 -0.943 0.000 1.154 134 Y CA 1.712 59.054 58.100 -1.264 0.000 1.149 134 Y CB -0.255 37.550 38.460 -1.092 0.000 0.976 134 Y HN 0.090 nan 8.280 nan 0.000 0.505 135 Y N -0.383 119.533 120.300 -0.641 0.000 2.293 135 Y HA -0.224 4.285 4.550 -0.068 0.000 0.291 135 Y C 2.735 178.328 175.900 -0.512 0.000 1.137 135 Y CA 1.635 59.347 58.100 -0.647 0.000 1.202 135 Y CB -0.404 37.563 38.460 -0.822 0.000 0.990 135 Y HN 0.101 nan 8.280 nan 0.000 0.537 136 S N -0.682 114.832 115.700 -0.311 0.000 2.383 136 S HA -0.205 4.271 4.470 0.009 0.000 0.227 136 S C 2.252 176.703 174.600 -0.249 0.000 1.026 136 S CA 1.276 59.357 58.200 -0.198 0.000 0.981 136 S CB -0.594 62.538 63.200 -0.114 0.000 0.818 136 S HN 0.631 nan 8.310 nan 0.000 0.472 137 S N 2.500 117.963 115.700 -0.395 0.000 2.419 137 S HA -0.076 4.399 4.470 0.009 0.000 0.233 137 S C 1.556 175.932 174.600 -0.374 0.000 1.016 137 S CA 1.152 59.136 58.200 -0.360 0.000 0.974 137 S CB -0.798 62.081 63.200 -0.535 0.000 0.786 137 S HN 0.729 nan 8.310 nan 0.000 0.492 138 I N -2.605 117.653 120.570 -0.520 0.000 3.904 138 I HA 0.433 4.608 4.170 0.009 0.000 0.333 138 I C -0.169 175.804 176.117 -0.240 0.000 1.361 138 I CA -0.728 60.330 61.300 -0.403 0.000 1.116 138 I CB -0.509 37.153 38.000 -0.563 0.000 1.028 138 I HN -0.017 nan 8.210 nan 0.000 0.398 139 K N 2.135 122.419 120.400 -0.192 0.000 3.257 139 K HA -0.145 4.180 4.320 0.009 0.000 0.270 139 K C -0.127 176.435 176.600 -0.062 0.000 0.984 139 K CA 0.311 56.535 56.287 -0.105 0.000 0.739 139 K CB -1.029 31.424 32.500 -0.079 0.000 1.351 139 K HN 0.490 nan 8.250 nan 0.000 0.463 140 R N -0.251 120.226 120.500 -0.039 0.000 2.615 140 R HA 0.102 4.447 4.340 0.009 0.000 0.448 140 R C -0.504 175.851 176.300 0.092 0.000 1.009 140 R CA -0.284 55.847 56.100 0.052 0.000 1.111 140 R CB 0.959 31.340 30.300 0.135 0.000 1.461 140 R HN 0.045 nan 8.270 nan 0.000 0.587 141 S N 0.059 115.790 115.700 0.052 0.000 2.537 141 S HA 0.259 4.734 4.470 0.009 0.000 0.286 141 S C 1.314 176.030 174.600 0.194 0.000 1.299 141 S CA 1.247 59.531 58.200 0.141 0.000 1.067 141 S CB 0.829 64.075 63.200 0.076 0.000 0.864 141 S HN 0.690 nan 8.310 nan 0.000 0.494 142 G N 2.528 111.538 108.800 0.351 0.000 2.184 142 G HA2 -0.317 3.648 3.960 0.009 0.000 0.264 142 G HA3 -0.317 3.648 3.960 0.009 0.000 0.264 142 G C 0.328 175.215 174.900 -0.022 0.000 0.975 142 G CA 0.363 45.478 45.100 0.025 0.000 0.642 142 G HN 1.129 nan 8.290 nan 0.000 0.536 143 S N -0.727 114.985 115.700 0.020 0.000 2.596 143 S HA 0.470 4.945 4.470 0.009 0.000 0.260 143 S C 1.238 175.798 174.600 -0.065 0.000 1.336 143 S CA 0.764 58.955 58.200 -0.015 0.000 0.993 143 S CB 1.421 64.630 63.200 0.016 0.000 0.923 143 S HN 0.372 nan 8.310 nan 0.000 0.567 144 Q N 0.951 120.721 119.800 -0.050 0.000 2.167 144 Q HA 0.030 4.376 4.340 0.009 0.000 0.202 144 Q C 2.168 178.123 176.000 -0.075 0.000 0.970 144 Q CA 2.059 57.825 55.803 -0.061 0.000 0.855 144 Q CB -1.166 27.552 28.738 -0.034 0.000 0.911 144 Q HN 0.900 nan 8.270 nan 0.000 0.438 145 A N -0.667 122.119 122.820 -0.056 0.000 1.902 145 A HA -0.236 4.090 4.320 0.009 0.000 0.217 145 A C 2.071 179.492 177.584 -0.271 0.000 1.181 145 A CA 1.755 53.766 52.037 -0.044 0.000 0.623 145 A CB -1.040 18.021 19.000 0.101 0.000 0.818 145 A HN 0.723 nan 8.150 nan 0.000 0.443 146 H N -1.272 117.368 119.070 -0.717 0.000 2.321 146 H HA -0.164 4.394 4.556 0.003 0.000 0.300 146 H C 2.193 177.211 175.328 -0.517 0.000 1.087 146 H CA 1.556 56.896 56.048 -1.180 0.000 1.319 146 H CB 0.133 29.397 29.762 -0.829 0.000 1.379 146 H HN 0.447 nan 8.280 nan 0.000 0.501 147 E N 0.239 120.266 120.200 -0.289 0.000 2.077 147 E HA -0.172 4.184 4.350 0.009 0.000 0.193 147 E C 2.356 178.874 176.600 -0.137 0.000 0.989 147 E CA 0.891 57.146 56.400 -0.243 0.000 0.800 147 E CB -0.115 29.470 29.700 -0.193 0.000 0.746 147 E HN 0.390 nan 8.360 nan 0.000 0.452 148 Q N 0.289 120.030 119.800 -0.098 0.000 2.084 148 Q HA -0.122 4.224 4.340 0.009 0.000 0.202 148 Q C 2.134 178.122 176.000 -0.020 0.000 0.978 148 Q CA 1.244 57.020 55.803 -0.045 0.000 0.844 148 Q CB -0.143 28.584 28.738 -0.018 0.000 0.898 148 Q HN 0.102 nan 8.270 nan 0.000 0.426 149 R N 0.242 120.736 120.500 -0.009 0.000 2.094 149 R HA -0.121 4.225 4.340 0.009 0.000 0.239 149 R C 2.520 178.839 176.300 0.033 0.000 1.137 149 R CA 1.258 57.397 56.100 0.065 0.000 0.943 149 R CB -0.950 29.455 30.300 0.176 0.000 0.850 149 R HN 0.343 nan 8.270 nan 0.000 0.433 150 L N 0.674 121.901 121.223 0.006 0.000 2.042 150 L HA -0.250 4.096 4.340 0.009 0.000 0.210 150 L C 2.689 179.533 176.870 -0.043 0.000 1.076 150 L CA 1.607 56.436 54.840 -0.019 0.000 0.749 150 L CB -0.452 41.574 42.059 -0.054 0.000 0.893 150 L HN 0.291 nan 8.230 nan 0.000 0.432 151 Q N -0.634 119.140 119.800 -0.043 0.000 2.084 151 Q HA -0.254 4.091 4.340 0.009 0.000 0.202 151 Q C 2.135 178.120 176.000 -0.025 0.000 0.978 151 Q CA 1.555 57.336 55.803 -0.036 0.000 0.844 151 Q CB -0.050 28.667 28.738 -0.034 0.000 0.898 151 Q HN 0.336 nan 8.270 nan 0.000 0.426 152 E N 0.480 120.673 120.200 -0.012 0.000 2.051 152 E HA -0.139 4.216 4.350 0.009 0.000 0.192 152 E C 1.872 178.462 176.600 -0.016 0.000 0.991 152 E CA 1.097 57.499 56.400 0.003 0.000 0.799 152 E CB -0.214 29.504 29.700 0.029 0.000 0.748 152 E HN 0.094 nan 8.360 nan 0.000 0.449 153 V N 1.323 121.197 119.914 -0.067 0.000 2.332 153 V HA -0.256 3.870 4.120 0.009 0.000 0.248 153 V C 2.236 178.236 176.094 -0.157 0.000 1.055 153 V CA 2.279 64.455 62.300 -0.207 0.000 1.038 153 V CB -0.552 31.026 31.823 -0.407 0.000 0.651 153 V HN 0.333 nan 8.190 nan 0.000 0.450 154 E N 0.211 120.352 120.200 -0.097 0.000 2.077 154 E HA -0.209 4.147 4.350 0.009 0.000 0.193 154 E C 2.370 178.957 176.600 -0.023 0.000 0.989 154 E CA 1.332 57.698 56.400 -0.056 0.000 0.800 154 E CB -0.332 29.343 29.700 -0.041 0.000 0.746 154 E HN 0.604 nan 8.360 nan 0.000 0.452 155 A N 1.626 124.438 122.820 -0.013 0.000 1.908 155 A HA -0.257 4.068 4.320 0.009 0.000 0.218 155 A C 1.963 179.560 177.584 0.022 0.000 1.181 155 A CA 1.622 53.663 52.037 0.005 0.000 0.627 155 A CB -0.460 18.545 19.000 0.008 0.000 0.818 155 A HN 0.182 nan 8.150 nan 0.000 0.445 156 E N -0.484 119.736 120.200 0.034 0.000 2.051 156 E HA -0.125 4.230 4.350 0.009 0.000 0.192 156 E C 2.023 178.670 176.600 0.079 0.000 0.991 156 E CA 1.343 57.786 56.400 0.071 0.000 0.799 156 E CB -0.288 29.488 29.700 0.125 0.000 0.748 156 E HN 0.389 nan 8.360 nan 0.000 0.449 157 V N 1.429 121.387 119.914 0.073 0.000 2.343 157 V HA -0.279 3.846 4.120 0.009 0.000 0.247 157 V C 2.331 178.454 176.094 0.048 0.000 1.051 157 V CA 1.832 64.179 62.300 0.079 0.000 1.036 157 V CB -0.737 31.125 31.823 0.064 0.000 0.654 157 V HN 0.322 nan 8.190 nan 0.000 0.451 158 A N -0.245 122.593 122.820 0.030 0.000 1.933 158 A HA -0.069 4.257 4.320 0.009 0.000 0.218 158 A C 2.299 179.898 177.584 0.025 0.000 1.175 158 A CA 2.150 54.200 52.037 0.022 0.000 0.628 158 A CB -0.523 18.485 19.000 0.013 0.000 0.814 158 A HN 0.588 nan 8.150 nan 0.000 0.444 159 A N -1.412 121.426 122.820 0.030 0.000 2.044 159 A HA 0.181 4.507 4.320 0.009 0.000 0.213 159 A C 2.092 179.696 177.584 0.032 0.000 1.169 159 A CA 1.919 53.973 52.037 0.029 0.000 0.724 159 A CB -0.324 18.693 19.000 0.029 0.000 0.840 159 A HN 0.776 nan 8.150 nan 0.000 0.463 160 T N -6.604 107.975 114.554 0.042 0.000 2.986 160 T HA 0.428 4.784 4.350 0.009 0.000 0.264 160 T C 1.334 176.057 174.700 0.039 0.000 0.964 160 T CA 1.122 63.247 62.100 0.041 0.000 0.895 160 T CB 0.430 69.327 68.868 0.047 0.000 1.163 160 T HN 1.664 nan 8.240 nan 0.000 0.517 161 G N 0.323 109.152 108.800 0.048 0.000 2.176 161 G HA2 -0.151 3.815 3.960 0.009 0.000 0.253 161 G HA3 -0.151 3.815 3.960 0.009 0.000 0.253 161 G C 0.169 175.103 174.900 0.056 0.000 0.979 161 G CA 0.603 45.730 45.100 0.044 0.000 0.641 161 G HN 1.088 nan 8.290 nan 0.000 0.530 162 T N -1.485 113.118 114.554 0.082 0.000 2.661 162 T HA 0.690 5.045 4.350 0.009 0.000 0.305 162 T C -1.434 173.384 174.700 0.196 0.000 1.441 162 T CA 0.408 62.560 62.100 0.088 0.000 0.999 162 T CB 1.280 70.135 68.868 -0.022 0.000 1.650 162 T HN 1.605 nan 8.240 nan 0.000 0.489 163 Y N -0.490 119.808 120.300 -0.003 0.000 2.689 163 Y HA 0.730 5.285 4.550 0.008 0.000 0.333 163 Y C -1.019 174.893 175.900 0.020 0.000 1.208 163 Y CA -1.175 56.935 58.100 0.017 0.000 1.055 163 Y CB 1.356 39.836 38.460 0.033 0.000 1.304 163 Y HN 0.686 nan 8.280 nan 0.000 0.455 164 Q N 2.361 122.261 119.800 0.168 0.000 2.314 164 Q HA 0.530 4.875 4.340 0.009 0.000 0.259 164 Q C -1.560 174.532 176.000 0.153 0.000 0.951 164 Q CA -0.666 55.182 55.803 0.075 0.000 0.909 164 Q CB 1.173 29.965 28.738 0.091 0.000 1.236 164 Q HN 0.838 nan 8.270 nan 0.000 0.444 165 L N 3.447 124.703 121.223 0.054 0.000 2.418 165 L HA 0.443 4.789 4.340 0.009 0.000 0.265 165 L C 0.519 177.433 176.870 0.073 0.000 1.143 165 L CA -0.510 54.398 54.840 0.114 0.000 0.809 165 L CB 0.938 43.033 42.059 0.061 0.000 1.124 165 L HN 0.618 nan 8.230 nan 0.000 0.456 166 R N 0.885 121.415 120.500 0.051 0.000 2.560 166 R HA 0.070 4.416 4.340 0.009 0.000 0.270 166 R C 0.865 177.154 176.300 -0.018 0.000 1.074 166 R CA -0.456 55.647 56.100 0.004 0.000 1.140 166 R CB 0.941 31.217 30.300 -0.040 0.000 1.073 166 R HN 0.621 nan 8.270 nan 0.000 0.527 167 E N 0.874 121.065 120.200 -0.015 0.000 2.058 167 E HA -0.233 4.123 4.350 0.009 0.000 0.194 167 E C 1.600 178.190 176.600 -0.016 0.000 0.997 167 E CA 2.176 58.563 56.400 -0.022 0.000 0.801 167 E CB 0.120 29.812 29.700 -0.014 0.000 0.746 167 E HN 0.682 nan 8.360 nan 0.000 0.450 168 S N 0.123 115.817 115.700 -0.010 0.000 2.399 168 S HA -0.177 4.299 4.470 0.009 0.000 0.231 168 S C 1.728 176.354 174.600 0.045 0.000 1.022 168 S CA 1.229 59.455 58.200 0.043 0.000 0.983 168 S CB -0.271 62.985 63.200 0.093 0.000 0.803 168 S HN 0.306 nan 8.310 nan 0.000 0.480 169 E N 0.953 121.063 120.200 -0.150 0.000 2.072 169 E HA -0.020 4.335 4.350 0.009 0.000 0.191 169 E C 2.033 178.770 176.600 0.228 0.000 0.985 169 E CA 1.006 57.354 56.400 -0.086 0.000 0.801 169 E CB -0.323 29.306 29.700 -0.117 0.000 0.750 169 E HN 0.428 nan 8.360 nan 0.000 0.452 170 L N 0.864 122.123 121.223 0.059 0.000 2.042 170 L HA -0.177 4.169 4.340 0.009 0.000 0.210 170 L C 2.200 179.059 176.870 -0.017 0.000 1.076 170 L CA 1.410 56.223 54.840 -0.045 0.000 0.749 170 L CB -0.311 41.668 42.059 -0.133 0.000 0.893 170 L HN -0.051 nan 8.230 nan 0.000 0.432 171 V N -0.459 119.477 119.914 0.036 0.000 2.295 171 V HA -0.318 3.808 4.120 0.009 0.000 0.246 171 V C 2.322 178.509 176.094 0.154 0.000 1.049 171 V CA 2.195 64.527 62.300 0.054 0.000 1.024 171 V CB -0.938 30.919 31.823 0.056 0.000 0.648 171 V HN 0.589 nan 8.190 nan 0.000 0.447 172 F N 2.051 122.084 119.950 0.139 0.000 2.102 172 F HA -0.062 4.488 4.527 0.037 0.000 0.298 172 F C 2.175 178.112 175.800 0.228 0.000 1.105 172 F CA 1.770 59.901 58.000 0.217 0.000 1.239 172 F CB -0.982 38.216 39.000 0.329 0.000 0.991 172 F HN 0.125 nan 8.300 nan 0.000 0.474 173 G N -0.166 108.732 108.800 0.163 0.000 2.440 173 G HA2 -0.242 3.724 3.960 0.009 0.000 0.218 173 G HA3 -0.242 3.724 3.960 0.009 0.000 0.218 173 G C 1.829 176.610 174.900 -0.199 0.000 1.154 173 G CA 0.944 46.031 45.100 -0.023 0.000 0.767 173 G HN 0.657 nan 8.290 nan 0.000 0.552 174 A N 0.811 123.543 122.820 -0.148 0.000 1.902 174 A HA -0.010 4.316 4.320 0.009 0.000 0.217 174 A C 2.319 179.901 177.584 -0.003 0.000 1.181 174 A CA 1.994 53.950 52.037 -0.135 0.000 0.623 174 A CB -0.343 18.610 19.000 -0.079 0.000 0.818 174 A HN 0.395 nan 8.150 nan 0.000 0.443 175 K N -0.753 119.681 120.400 0.056 0.000 2.057 175 K HA -0.127 4.199 4.320 0.009 0.000 0.206 175 K C 2.298 178.946 176.600 0.080 0.000 1.050 175 K CA 1.292 57.719 56.287 0.234 0.000 0.935 175 K CB -0.153 32.543 32.500 0.327 0.000 0.715 175 K HN 0.380 nan 8.250 nan 0.000 0.439 176 Q N 0.322 119.980 119.800 -0.237 0.000 2.084 176 Q HA -0.109 4.237 4.340 0.009 0.000 0.202 176 Q C 2.225 178.050 176.000 -0.290 0.000 0.978 176 Q CA 1.598 57.155 55.803 -0.410 0.000 0.844 176 Q CB -0.342 28.067 28.738 -0.549 0.000 0.898 176 Q HN 0.337 nan 8.270 nan 0.000 0.426 177 A N 0.240 122.905 122.820 -0.258 0.000 1.908 177 A HA -0.193 4.133 4.320 0.009 0.000 0.218 177 A C 1.825 179.428 177.584 0.032 0.000 1.181 177 A CA 1.480 53.326 52.037 -0.317 0.000 0.627 177 A CB -0.965 17.546 19.000 -0.816 0.000 0.818 177 A HN 0.543 nan 8.150 nan 0.000 0.445 178 W N 0.873 122.178 121.300 0.008 0.000 2.379 178 W HA -0.096 4.570 4.660 0.009 0.000 0.307 178 W C 2.335 178.801 176.519 -0.088 0.000 1.200 178 W CA 1.414 58.793 57.345 0.056 0.000 1.297 178 W CB -0.693 28.801 29.460 0.055 0.000 1.140 178 W HN 0.371 nan 8.180 nan 0.000 0.507 179 R N 0.377 120.784 120.500 -0.155 0.000 2.105 179 R HA -0.198 4.147 4.340 0.009 0.000 0.239 179 R C 1.564 177.660 176.300 -0.340 0.000 1.135 179 R CA 1.910 57.683 56.100 -0.544 0.000 0.967 179 R CB -0.548 29.115 30.300 -1.061 0.000 0.861 179 R HN 0.086 nan 8.270 nan 0.000 0.442 180 N N 0.296 118.845 118.700 -0.252 0.000 2.467 180 N HA 0.020 4.765 4.740 0.009 0.000 0.184 180 N C -0.320 175.091 175.510 -0.164 0.000 1.106 180 N CA 0.687 53.595 53.050 -0.237 0.000 0.892 180 N CB 0.341 38.650 38.487 -0.296 0.000 0.969 180 N HN 0.180 nan 8.380 nan 0.000 0.454 181 A N 2.149 124.938 122.820 -0.051 0.000 2.489 181 A HA 0.195 4.521 4.320 0.009 0.000 0.289 181 A C -1.208 176.344 177.584 -0.053 0.000 1.216 181 A CA -0.889 51.135 52.037 -0.022 0.000 0.883 181 A CB 0.204 19.241 19.000 0.062 0.000 1.110 181 A HN 0.030 nan 8.150 nan 0.000 0.523 182 P HA -0.151 nan 4.420 nan 0.000 0.218 182 P C 1.139 178.389 177.300 -0.084 0.000 1.148 182 P CA 1.248 64.287 63.100 -0.101 0.000 0.822 182 P CB 0.137 31.755 31.700 -0.136 0.000 0.784 183 R N -2.140 118.276 120.500 -0.140 0.000 2.310 183 R HA 0.124 4.469 4.340 0.009 0.000 0.202 183 R C 0.402 176.693 176.300 -0.015 0.000 0.933 183 R CA -0.098 55.938 56.100 -0.107 0.000 1.054 183 R CB -0.532 29.548 30.300 -0.367 0.000 0.985 183 R HN 0.189 nan 8.270 nan 0.000 0.489 184 C N 0.648 119.932 119.300 -0.026 0.000 2.303 184 C HA 0.197 4.663 4.460 0.009 0.000 0.341 184 C C 1.915 176.859 174.990 -0.077 0.000 1.244 184 C CA -0.642 58.384 59.018 0.013 0.000 1.765 184 C CB 0.469 28.286 27.740 0.129 0.000 2.379 184 C HN 0.285 nan 8.230 nan 0.000 0.530 185 V N 6.056 125.885 119.914 -0.143 0.000 3.306 185 V HA 0.201 4.327 4.120 0.009 0.000 0.264 185 V C 1.779 177.892 176.094 0.032 0.000 1.149 185 V CA 2.056 64.188 62.300 -0.281 0.000 1.143 185 V CB -0.122 31.551 31.823 -0.251 0.000 0.767 185 V HN 1.071 nan 8.190 nan 0.000 0.476 186 G N -0.663 108.182 108.800 0.076 0.000 3.371 186 G HA2 0.056 4.021 3.960 0.009 0.000 0.248 186 G HA3 0.056 4.021 3.960 0.009 0.000 0.248 186 G C 1.206 176.132 174.900 0.043 0.000 1.161 186 G CA -0.349 44.810 45.100 0.097 0.000 0.796 186 G HN 0.428 nan 8.290 nan 0.000 0.539 187 R N -0.338 120.103 120.500 -0.098 0.000 2.341 187 R HA 0.010 4.355 4.340 0.009 0.000 0.213 187 R C 1.976 177.900 176.300 -0.627 0.000 1.082 187 R CA 0.117 55.878 56.100 -0.564 0.000 1.017 187 R CB -0.130 29.770 30.300 -0.667 0.000 0.860 187 R HN 0.386 nan 8.270 nan 0.000 0.473 188 I N 1.123 121.498 120.570 -0.325 0.000 2.567 188 I HA -0.242 3.934 4.170 0.009 0.000 0.257 188 I C 1.537 177.565 176.117 -0.147 0.000 1.184 188 I CA 1.605 62.853 61.300 -0.087 0.000 1.451 188 I CB 0.041 38.069 38.000 0.047 0.000 1.089 188 I HN 0.090 nan 8.210 nan 0.000 0.441 189 Q N -0.076 119.578 119.800 -0.244 0.000 2.403 189 Q HA -0.077 4.268 4.340 0.009 0.000 0.203 189 Q C 1.735 177.327 176.000 -0.679 0.000 0.932 189 Q CA 0.374 56.019 55.803 -0.264 0.000 0.945 189 Q CB -0.420 28.328 28.738 0.018 0.000 1.045 189 Q HN 0.811 nan 8.270 nan 0.000 0.511 190 W N 0.126 120.748 121.300 -1.129 0.000 2.313 190 W HA -0.161 4.500 4.660 0.001 0.000 0.293 190 W C 1.181 177.438 176.519 -0.437 0.000 1.216 190 W CA 1.278 57.853 57.345 -1.283 0.000 1.223 190 W CB -1.274 27.596 29.460 -0.983 0.000 1.138 190 W HN 0.087 nan 8.180 nan 0.000 0.535 191 G N 1.257 109.369 108.800 -1.146 0.000 2.534 191 G HA2 -0.131 3.835 3.960 0.009 0.000 0.217 191 G HA3 -0.131 3.835 3.960 0.009 0.000 0.217 191 G C 0.604 175.306 174.900 -0.331 0.000 1.128 191 G CA -0.038 44.505 45.100 -0.929 0.000 0.784 191 G HN 0.228 nan 8.290 nan 0.000 0.542 192 K N 0.285 120.580 120.400 -0.174 0.000 2.290 192 K HA 0.535 4.861 4.320 0.009 0.000 0.250 192 K C -1.379 175.340 176.600 0.197 0.000 1.092 192 K CA -0.418 55.879 56.287 0.018 0.000 1.006 192 K CB 1.391 33.925 32.500 0.056 0.000 1.549 192 K HN 0.108 nan 8.250 nan 0.000 0.436 193 L N 1.821 123.140 121.223 0.161 0.000 2.476 193 L HA 0.283 4.629 4.340 0.009 0.000 0.269 193 L C -1.412 175.469 176.870 0.018 0.000 0.965 193 L CA -0.564 54.387 54.840 0.184 0.000 0.845 193 L CB 1.994 44.240 42.059 0.312 0.000 1.259 193 L HN 0.358 nan 8.230 nan 0.000 0.403 194 Q N 3.339 123.104 119.800 -0.059 0.000 2.294 194 Q HA 0.550 4.896 4.340 0.009 0.000 0.257 194 Q C -1.603 174.107 176.000 -0.483 0.000 0.955 194 Q CA -0.108 55.497 55.803 -0.331 0.000 0.936 194 Q CB 1.312 29.757 28.738 -0.489 0.000 1.188 194 Q HN 0.530 nan 8.270 nan 0.000 0.420 195 V N 6.467 126.085 119.914 -0.492 0.000 2.347 195 V HA 0.397 4.523 4.120 0.009 0.000 0.280 195 V C -0.620 175.154 176.094 -0.532 0.000 1.021 195 V CA -0.509 61.551 62.300 -0.399 0.000 0.847 195 V CB 0.360 32.056 31.823 -0.212 0.000 0.990 195 V HN 0.694 nan 8.190 nan 0.000 0.444 196 F N 2.818 122.639 119.950 -0.215 0.000 2.391 196 F HA 0.348 4.882 4.527 0.012 0.000 0.359 196 F C 0.596 176.234 175.800 -0.270 0.000 1.122 196 F CA -0.424 57.447 58.000 -0.215 0.000 1.120 196 F CB 1.019 39.905 39.000 -0.189 0.000 1.142 196 F HN 0.427 nan 8.300 nan 0.000 0.483 197 D N 3.365 123.723 120.400 -0.070 0.000 2.325 197 D HA 0.383 5.029 4.640 0.009 0.000 0.251 197 D C -0.022 176.103 176.300 -0.291 0.000 1.196 197 D CA 0.050 53.941 54.000 -0.181 0.000 0.866 197 D CB 1.369 42.102 40.800 -0.112 0.000 1.101 197 D HN 0.613 nan 8.370 nan 0.000 0.476 198 A N 4.544 127.026 122.820 -0.565 0.000 2.616 198 A HA 0.169 4.495 4.320 0.009 0.000 0.294 198 A C 1.506 178.780 177.584 -0.518 0.000 1.091 198 A CA -0.400 51.075 52.037 -0.937 0.000 0.971 198 A CB 0.078 17.950 19.000 -1.881 0.000 1.222 198 A HN 0.571 nan 8.150 nan 0.000 0.521 199 R N 0.219 120.553 120.500 -0.276 0.000 2.285 199 R HA -0.041 4.304 4.340 0.009 0.000 0.213 199 R C -0.103 176.158 176.300 -0.065 0.000 1.068 199 R CA 0.996 57.023 56.100 -0.122 0.000 1.004 199 R CB 0.128 30.409 30.300 -0.032 0.000 0.873 199 R HN 0.324 nan 8.270 nan 0.000 0.467 200 D N -0.441 119.928 120.400 -0.052 0.000 2.424 200 D HA 0.016 4.661 4.640 0.009 0.000 0.220 200 D C -0.231 176.109 176.300 0.066 0.000 1.150 200 D CA -0.045 53.971 54.000 0.027 0.000 0.831 200 D CB -0.000 40.832 40.800 0.055 0.000 0.981 200 D HN 0.104 nan 8.370 nan 0.000 0.500 201 C N 1.133 120.432 119.300 -0.001 0.000 2.642 201 C HA 0.135 4.600 4.460 0.009 0.000 0.420 201 C C 1.620 176.700 174.990 0.150 0.000 1.349 201 C CA 0.011 59.083 59.018 0.090 0.000 1.821 201 C CB -0.287 27.444 27.740 -0.014 0.000 2.637 201 C HN 0.306 nan 8.230 nan 0.000 0.605 202 R N 2.491 123.154 120.500 0.271 0.000 2.476 202 R HA 0.195 4.540 4.340 0.009 0.000 0.276 202 R C 0.203 176.715 176.300 0.353 0.000 0.941 202 R CA 0.266 56.573 56.100 0.344 0.000 1.088 202 R CB 0.308 30.732 30.300 0.207 0.000 1.216 202 R HN 0.857 nan 8.270 nan 0.000 0.533 203 S N -2.177 113.742 115.700 0.365 0.000 2.615 203 S HA 0.497 4.972 4.470 0.009 0.000 0.269 203 S C 0.452 175.209 174.600 0.262 0.000 1.161 203 S CA -0.430 57.928 58.200 0.263 0.000 0.817 203 S CB 1.578 64.878 63.200 0.167 0.000 1.131 203 S HN -0.035 nan 8.310 nan 0.000 0.467 204 A N 0.629 123.558 122.820 0.180 0.000 1.933 204 A HA -0.074 4.251 4.320 0.009 0.000 0.218 204 A C 2.129 179.692 177.584 -0.036 0.000 1.175 204 A CA 2.238 54.357 52.037 0.138 0.000 0.628 204 A CB -1.228 17.917 19.000 0.242 0.000 0.814 204 A HN 0.908 nan 8.150 nan 0.000 0.444 205 Q N 0.263 120.119 119.800 0.093 0.000 2.084 205 Q HA -0.198 4.148 4.340 0.009 0.000 0.202 205 Q C 1.899 177.884 176.000 -0.025 0.000 0.978 205 Q CA 2.379 58.179 55.803 -0.004 0.000 0.844 205 Q CB -0.421 28.429 28.738 0.186 0.000 0.898 205 Q HN 0.742 nan 8.270 nan 0.000 0.426 206 E N -0.723 119.518 120.200 0.069 0.000 2.106 206 E HA -0.184 4.172 4.350 0.009 0.000 0.192 206 E C 1.952 178.663 176.600 0.185 0.000 0.984 206 E CA 1.069 57.530 56.400 0.102 0.000 0.806 206 E CB -0.173 29.633 29.700 0.178 0.000 0.750 206 E HN 0.532 nan 8.360 nan 0.000 0.458 207 M N -0.100 119.584 119.600 0.140 0.000 2.159 207 M HA -0.159 4.326 4.480 0.009 0.000 0.263 207 M C 1.908 178.241 176.300 0.055 0.000 1.063 207 M CA 1.270 56.620 55.300 0.084 0.000 1.110 207 M CB -0.124 32.338 32.600 -0.231 0.000 1.374 207 M HN 0.200 nan 8.290 nan 0.000 0.411 208 F N 0.722 120.463 119.950 -0.348 0.000 2.134 208 F HA -0.167 4.366 4.527 0.009 0.000 0.299 208 F C 2.078 177.758 175.800 -0.199 0.000 1.097 208 F CA 2.010 59.744 58.000 -0.443 0.000 1.264 208 F CB -0.903 37.504 39.000 -0.989 0.000 1.001 208 F HN 0.099 nan 8.300 nan 0.000 0.479 209 T N -0.514 113.896 114.554 -0.240 0.000 2.708 209 T HA -0.240 4.116 4.350 0.009 0.000 0.266 209 T C 1.793 176.326 174.700 -0.278 0.000 1.037 209 T CA 1.913 63.819 62.100 -0.322 0.000 1.146 209 T CB -0.789 67.928 68.868 -0.252 0.000 0.865 209 T HN 0.344 nan 8.240 nan 0.000 0.435 210 Y N 0.898 121.138 120.300 -0.102 0.000 2.165 210 Y HA -0.069 4.486 4.550 0.009 0.000 0.286 210 Y C 2.287 178.129 175.900 -0.097 0.000 1.155 210 Y CA 0.874 58.928 58.100 -0.076 0.000 1.164 210 Y CB -0.359 38.156 38.460 0.092 0.000 0.978 210 Y HN 0.176 nan 8.280 nan 0.000 0.513 211 I N -1.514 119.120 120.570 0.108 0.000 2.202 211 I HA -0.351 3.824 4.170 0.009 0.000 0.242 211 I C 2.299 178.330 176.117 -0.143 0.000 1.091 211 I CA 0.948 62.246 61.300 -0.003 0.000 1.368 211 I CB -0.557 37.438 38.000 -0.009 0.000 1.058 211 I HN 0.304 nan 8.210 nan 0.000 0.410 212 C N 0.873 119.972 119.300 -0.335 0.000 2.425 212 C HA -0.137 4.328 4.460 0.009 0.000 0.277 212 C C 2.603 177.473 174.990 -0.199 0.000 1.280 212 C CA 0.888 59.702 59.018 -0.339 0.000 1.744 212 C CB -1.437 25.980 27.740 -0.539 0.000 1.989 212 C HN 0.550 nan 8.230 nan 0.000 0.491 213 N N -0.215 118.355 118.700 -0.217 0.000 2.188 213 N HA -0.112 4.633 4.740 0.009 0.000 0.184 213 N C 1.437 176.812 175.510 -0.226 0.000 1.018 213 N CA 1.268 54.180 53.050 -0.230 0.000 0.858 213 N CB -0.763 37.531 38.487 -0.321 0.000 0.989 213 N HN 0.757 nan 8.380 nan 0.000 0.426 214 H N 0.560 119.432 119.070 -0.330 0.000 2.293 214 H HA 0.076 4.637 4.556 0.009 0.000 0.300 214 H C 2.071 177.393 175.328 -0.010 0.000 1.082 214 H CA 1.480 57.389 56.048 -0.232 0.000 1.308 214 H CB -0.062 29.632 29.762 -0.114 0.000 1.375 214 H HN 0.063 nan 8.280 nan 0.000 0.495 215 I N 0.645 121.340 120.570 0.208 0.000 2.208 215 I HA -0.278 3.897 4.170 0.009 0.000 0.245 215 I C 2.518 178.701 176.117 0.110 0.000 1.097 215 I CA 1.385 62.775 61.300 0.149 0.000 1.363 215 I CB -0.259 37.753 38.000 0.020 0.000 1.051 215 I HN 0.323 nan 8.210 nan 0.000 0.413 216 K N -0.047 120.386 120.400 0.055 0.000 2.026 216 K HA -0.240 4.085 4.320 0.009 0.000 0.208 216 K C 2.254 178.904 176.600 0.083 0.000 1.048 216 K CA 1.832 58.144 56.287 0.041 0.000 0.929 216 K CB -0.328 32.173 32.500 0.002 0.000 0.713 216 K HN 0.255 nan 8.250 nan 0.000 0.439 217 Y N 0.954 121.258 120.300 0.007 0.000 2.145 217 Y HA -0.231 4.325 4.550 0.009 0.000 0.286 217 Y C 2.063 178.019 175.900 0.093 0.000 1.145 217 Y CA 1.584 59.724 58.100 0.067 0.000 1.148 217 Y CB -0.280 38.272 38.460 0.153 0.000 0.981 217 Y HN 0.060 nan 8.280 nan 0.000 0.507 218 A N -0.665 122.297 122.820 0.235 0.000 1.933 218 A HA -0.160 4.166 4.320 0.009 0.000 0.218 218 A C 2.188 179.825 177.584 0.089 0.000 1.175 218 A CA 2.216 54.363 52.037 0.183 0.000 0.628 218 A CB -1.269 17.912 19.000 0.301 0.000 0.814 218 A HN 0.522 nan 8.150 nan 0.000 0.444 219 T N -0.330 114.274 114.554 0.083 0.000 2.812 219 T HA -0.084 4.271 4.350 0.009 0.000 0.264 219 T C 1.095 175.795 174.700 0.001 0.000 1.042 219 T CA 1.156 63.294 62.100 0.063 0.000 1.140 219 T CB -0.390 68.517 68.868 0.065 0.000 0.870 219 T HN 0.630 nan 8.240 nan 0.000 0.445 220 N N 1.029 119.701 118.700 -0.047 0.000 2.716 220 N HA -0.252 4.493 4.740 0.009 0.000 0.250 220 N C -0.141 175.338 175.510 -0.051 0.000 1.033 220 N CA 0.605 53.603 53.050 -0.087 0.000 0.727 220 N CB -1.275 37.118 38.487 -0.158 0.000 0.950 220 N HN 0.488 nan 8.380 nan 0.000 0.541 221 R N -2.504 117.979 120.500 -0.027 0.000 3.758 221 R HA -0.214 4.132 4.340 0.009 0.000 0.299 221 R C 1.301 177.585 176.300 -0.026 0.000 1.182 221 R CA 1.344 57.430 56.100 -0.023 0.000 0.809 221 R CB -1.807 28.476 30.300 -0.028 0.000 1.249 221 R HN 0.926 nan 8.270 nan 0.000 0.497 222 G N -0.756 108.035 108.800 -0.015 0.000 2.278 222 G HA2 -0.291 3.674 3.960 0.009 0.000 0.210 222 G HA3 -0.291 3.674 3.960 0.009 0.000 0.210 222 G C -0.138 174.743 174.900 -0.031 0.000 1.000 222 G CA -0.057 45.035 45.100 -0.015 0.000 0.635 222 G HN 0.322 nan 8.290 nan 0.000 0.495 223 N N 2.002 120.670 118.700 -0.054 0.000 3.083 223 N HA 0.425 5.171 4.740 0.009 0.000 0.260 223 N C 0.769 176.233 175.510 -0.076 0.000 1.163 223 N CA -0.332 52.664 53.050 -0.090 0.000 1.060 223 N CB -0.471 37.961 38.487 -0.092 0.000 1.345 223 N HN 0.429 nan 8.380 nan 0.000 0.515 224 L N 1.902 123.102 121.223 -0.038 0.000 2.514 224 L HA 0.128 4.473 4.340 0.009 0.000 0.280 224 L C 0.737 177.699 176.870 0.154 0.000 1.223 224 L CA 0.367 55.261 54.840 0.090 0.000 0.864 224 L CB 0.251 42.462 42.059 0.253 0.000 1.118 224 L HN 0.264 nan 8.230 nan 0.000 0.494 225 R N 1.567 122.180 120.500 0.188 0.000 2.561 225 R HA 0.349 4.694 4.340 0.009 0.000 0.297 225 R C -0.704 175.780 176.300 0.306 0.000 0.969 225 R CA -0.656 55.586 56.100 0.236 0.000 0.879 225 R CB 2.093 32.386 30.300 -0.012 0.000 1.178 225 R HN 0.569 nan 8.270 nan 0.000 0.445 226 S N 1.429 117.322 115.700 0.322 0.000 2.549 226 S HA 0.448 4.923 4.470 0.009 0.000 0.286 226 S C -0.228 174.451 174.600 0.131 0.000 1.314 226 S CA -0.162 58.120 58.200 0.137 0.000 1.062 226 S CB 1.142 64.377 63.200 0.058 0.000 0.865 226 S HN 0.703 nan 8.310 nan 0.000 0.498 227 A N 2.522 125.373 122.820 0.053 0.000 2.612 227 A HA 0.808 5.133 4.320 0.009 0.000 0.293 227 A C -1.301 176.324 177.584 0.068 0.000 1.075 227 A CA -0.665 51.355 52.037 -0.027 0.000 0.680 227 A CB 1.156 20.093 19.000 -0.106 0.000 1.279 227 A HN 0.805 nan 8.150 nan 0.000 0.411 228 I N 0.373 120.984 120.570 0.068 0.000 2.722 228 I HA 0.671 4.847 4.170 0.009 0.000 0.295 228 I C -1.173 175.066 176.117 0.205 0.000 1.161 228 I CA -0.129 61.322 61.300 0.252 0.000 1.032 228 I CB 2.427 40.531 38.000 0.174 0.000 1.244 228 I HN 0.603 nan 8.210 nan 0.000 0.421 229 T N 6.232 120.933 114.554 0.246 0.000 2.792 229 T HA 0.471 4.826 4.350 0.009 0.000 0.280 229 T C -0.819 173.695 174.700 -0.310 0.000 0.990 229 T CA -0.370 61.719 62.100 -0.019 0.000 0.960 229 T CB 1.579 70.435 68.868 -0.021 0.000 0.939 229 T HN 0.270 nan 8.240 nan 0.000 0.439 230 V N 5.000 124.638 119.914 -0.461 0.000 2.328 230 V HA 0.468 4.594 4.120 0.009 0.000 0.278 230 V C -0.340 175.398 176.094 -0.593 0.000 1.021 230 V CA -0.823 61.202 62.300 -0.459 0.000 0.838 230 V CB 0.060 31.581 31.823 -0.502 0.000 0.999 230 V HN 0.764 nan 8.190 nan 0.000 0.447 231 F N 4.948 124.797 119.950 -0.168 0.000 2.368 231 F HA 0.447 4.980 4.527 0.011 0.000 0.315 231 F C -1.712 174.025 175.800 -0.105 0.000 1.145 231 F CA -2.332 55.510 58.000 -0.264 0.000 1.095 231 F CB 0.334 39.159 39.000 -0.292 0.000 1.286 231 F HN 0.301 nan 8.300 nan 0.000 0.530 232 P HA -0.076 nan 4.420 nan 0.000 0.263 232 P C -1.083 176.331 177.300 0.190 0.000 1.175 232 P CA 0.104 63.246 63.100 0.069 0.000 0.761 232 P CB 0.206 31.916 31.700 0.017 0.000 0.794 233 Q N 3.198 123.044 119.800 0.076 0.000 2.417 233 Q HA 0.143 4.489 4.340 0.009 0.000 0.241 233 Q C 0.158 176.072 176.000 -0.143 0.000 1.008 233 Q CA -0.620 55.005 55.803 -0.298 0.000 0.901 233 Q CB 0.781 29.087 28.738 -0.720 0.000 1.259 233 Q HN 0.332 nan 8.270 nan 0.000 0.489 234 R N 0.612 120.991 120.500 -0.201 0.000 2.590 234 R HA 0.289 4.635 4.340 0.009 0.000 0.274 234 R C -0.915 175.318 176.300 -0.111 0.000 1.061 234 R CA 0.148 56.192 56.100 -0.093 0.000 1.081 234 R CB 0.246 30.488 30.300 -0.096 0.000 0.984 234 R HN 0.879 nan 8.270 nan 0.000 0.448 235 C N 2.093 121.363 119.300 -0.050 0.000 3.285 235 C HA 0.623 5.088 4.460 0.009 0.000 0.325 235 C C -2.853 172.126 174.990 -0.019 0.000 1.304 235 C CA -2.193 56.798 59.018 -0.044 0.000 1.319 235 C CB 1.127 28.848 27.740 -0.033 0.000 1.640 235 C HN 0.682 nan 8.230 nan 0.000 0.477 236 P HA 0.483 nan 4.420 nan 0.000 0.271 236 P C 0.989 178.290 177.300 0.003 0.000 1.218 236 P CA 1.910 65.007 63.100 -0.004 0.000 0.780 236 P CB 0.483 32.184 31.700 0.000 0.000 0.901 237 G N 1.188 109.990 108.800 0.003 0.000 2.232 237 G HA2 -0.176 3.790 3.960 0.009 0.000 0.226 237 G HA3 -0.176 3.790 3.960 0.009 0.000 0.226 237 G C 0.087 174.990 174.900 0.005 0.000 0.996 237 G CA 0.188 45.291 45.100 0.007 0.000 0.626 237 G HN 0.883 nan 8.290 nan 0.000 0.509 238 R N -0.625 119.877 120.500 0.003 0.000 2.733 238 R HA 0.652 4.998 4.340 0.009 0.000 0.272 238 R C 0.476 176.772 176.300 -0.007 0.000 1.029 238 R CA -0.313 55.785 56.100 -0.003 0.000 0.888 238 R CB 0.221 30.520 30.300 -0.000 0.000 1.251 238 R HN 0.854 nan 8.270 nan 0.000 0.464 239 G N 0.009 108.797 108.800 -0.021 0.000 2.653 239 G HA2 0.273 4.238 3.960 0.009 0.000 0.265 239 G HA3 0.273 4.238 3.960 0.009 0.000 0.265 239 G C -0.846 174.042 174.900 -0.020 0.000 1.237 239 G CA -0.507 44.580 45.100 -0.020 0.000 0.946 239 G HN 0.604 nan 8.290 nan 0.000 0.522 240 D N -0.975 119.426 120.400 0.001 0.000 2.268 240 D HA 0.356 5.001 4.640 0.009 0.000 0.249 240 D C -0.629 175.696 176.300 0.042 0.000 1.008 240 D CA -0.097 53.937 54.000 0.058 0.000 0.939 240 D CB 1.537 42.385 40.800 0.079 0.000 1.170 240 D HN 0.079 nan 8.370 nan 0.000 0.468 241 F N 1.065 121.047 119.950 0.054 0.000 2.412 241 F HA 0.285 4.818 4.527 0.010 0.000 0.348 241 F C 1.046 176.878 175.800 0.053 0.000 1.102 241 F CA 0.067 58.087 58.000 0.033 0.000 1.196 241 F CB 0.712 39.717 39.000 0.009 0.000 1.144 241 F HN -0.180 nan 8.300 nan 0.000 0.541 242 R N 3.879 124.519 120.500 0.234 0.000 2.698 242 R HA 0.526 4.872 4.340 0.009 0.000 0.275 242 R C -1.314 175.150 176.300 0.274 0.000 1.001 242 R CA -0.863 55.379 56.100 0.237 0.000 0.896 242 R CB 2.182 32.631 30.300 0.249 0.000 1.218 242 R HN 0.617 nan 8.270 nan 0.000 0.462 243 I N 1.774 122.487 120.570 0.238 0.000 2.330 243 I HA 0.180 4.356 4.170 0.009 0.000 0.289 243 I C 0.418 176.755 176.117 0.367 0.000 1.001 243 I CA -0.447 60.995 61.300 0.236 0.000 1.193 243 I CB 1.243 39.313 38.000 0.116 0.000 1.345 243 I HN 0.525 nan 8.210 nan 0.000 0.461 244 W N 3.409 124.762 121.300 0.089 0.000 2.436 244 W HA -0.048 4.617 4.660 0.009 0.000 0.284 244 W C 0.934 177.574 176.519 0.202 0.000 1.225 244 W CA -0.014 57.455 57.345 0.206 0.000 1.271 244 W CB -0.844 28.709 29.460 0.155 0.000 1.114 244 W HN 0.402 nan 8.180 nan 0.000 0.559 245 N N 0.060 118.934 118.700 0.289 0.000 2.479 245 N HA 0.020 4.765 4.740 0.009 0.000 0.257 245 N C 1.328 176.917 175.510 0.131 0.000 1.232 245 N CA 0.862 54.005 53.050 0.154 0.000 0.920 245 N CB 0.731 39.246 38.487 0.047 0.000 1.105 245 N HN -0.100 nan 8.380 nan 0.000 0.444 246 S N 0.487 116.255 115.700 0.114 0.000 2.446 246 S HA 0.004 4.479 4.470 0.009 0.000 0.225 246 S C 0.314 174.931 174.600 0.028 0.000 1.016 246 S CA 0.558 58.819 58.200 0.101 0.000 0.943 246 S CB 0.087 63.374 63.200 0.145 0.000 0.786 246 S HN 0.642 nan 8.310 nan 0.000 0.508 247 Q N -0.706 119.088 119.800 -0.011 0.000 2.456 247 Q HA 0.512 4.857 4.340 0.009 0.000 0.283 247 Q C 0.151 176.073 176.000 -0.131 0.000 1.084 247 Q CA -0.567 55.184 55.803 -0.087 0.000 0.801 247 Q CB 1.969 30.679 28.738 -0.046 0.000 1.434 247 Q HN 0.108 nan 8.270 nan 0.000 0.419 248 L N 0.069 121.188 121.223 -0.175 0.000 2.141 248 L HA 0.013 4.359 4.340 0.009 0.000 0.209 248 L C 0.388 177.117 176.870 -0.235 0.000 1.094 248 L CA 0.854 55.591 54.840 -0.171 0.000 0.763 248 L CB 0.148 42.099 42.059 -0.181 0.000 0.908 248 L HN 0.263 nan 8.230 nan 0.000 0.437 249 V N 0.875 120.559 119.914 -0.383 0.000 2.407 249 V HA 0.453 4.578 4.120 0.009 0.000 0.291 249 V C -0.180 175.343 176.094 -0.952 0.000 1.018 249 V CA -0.606 61.292 62.300 -0.669 0.000 0.842 249 V CB 1.563 32.860 31.823 -0.877 0.000 0.996 249 V HN 0.192 nan 8.190 nan 0.000 0.426 250 R N 2.830 122.923 120.500 -0.678 0.000 2.707 250 R HA 0.502 4.847 4.340 0.009 0.000 0.272 250 R C -1.673 174.410 176.300 -0.362 0.000 1.011 250 R CA -0.805 55.002 56.100 -0.489 0.000 0.893 250 R CB 2.811 33.016 30.300 -0.160 0.000 1.233 250 R HN 0.635 nan 8.270 nan 0.000 0.464 251 Y N 0.359 120.648 120.300 -0.018 0.000 2.310 251 Y HA 0.397 4.953 4.550 0.010 0.000 0.326 251 Y C 0.978 176.853 175.900 -0.041 0.000 1.151 251 Y CA -0.787 57.322 58.100 0.016 0.000 1.195 251 Y CB 1.460 40.009 38.460 0.149 0.000 1.210 251 Y HN 0.618 nan 8.280 nan 0.000 0.483 252 A N 1.815 124.670 122.820 0.058 0.000 2.425 252 A HA 0.497 4.822 4.320 0.009 0.000 0.242 252 A C 0.526 177.886 177.584 -0.372 0.000 1.077 252 A CA 0.251 52.157 52.037 -0.219 0.000 0.781 252 A CB -0.200 18.579 19.000 -0.368 0.000 1.020 252 A HN 0.925 nan 8.150 nan 0.000 0.494 253 G N 0.749 109.321 108.800 -0.380 0.000 2.814 253 G HA2 0.534 4.499 3.960 0.009 0.000 0.300 253 G HA3 0.534 4.499 3.960 0.009 0.000 0.300 253 G C -1.139 173.626 174.900 -0.225 0.000 1.406 253 G CA -0.245 44.694 45.100 -0.269 0.000 1.041 253 G HN 0.488 nan 8.290 nan 0.000 0.532 254 Y N 1.965 122.280 120.300 0.024 0.000 2.341 254 Y HA 0.424 4.979 4.550 0.009 0.000 0.340 254 Y C 1.025 176.924 175.900 -0.002 0.000 0.997 254 Y CA -1.160 56.950 58.100 0.018 0.000 1.149 254 Y CB 1.019 39.483 38.460 0.007 0.000 1.171 254 Y HN 0.217 nan 8.280 nan 0.000 0.494 255 R N 3.490 124.084 120.500 0.156 0.000 2.370 255 R HA 0.118 4.464 4.340 0.009 0.000 0.309 255 R C -0.279 176.061 176.300 0.066 0.000 1.059 255 R CA -0.186 55.963 56.100 0.082 0.000 0.981 255 R CB 0.499 30.835 30.300 0.060 0.000 0.972 255 R HN 0.681 nan 8.270 nan 0.000 0.437 256 Q N 1.813 121.639 119.800 0.045 0.000 2.230 256 Q HA 0.103 4.448 4.340 0.009 0.000 0.248 256 Q C -0.138 175.869 176.000 0.011 0.000 0.915 256 Q CA -0.732 55.084 55.803 0.022 0.000 0.900 256 Q CB 1.158 29.907 28.738 0.017 0.000 1.229 256 Q HN 0.214 nan 8.270 nan 0.000 0.439 257 Q N 2.610 122.410 119.800 -0.000 0.000 2.513 257 Q HA 0.080 4.425 4.340 0.009 0.000 0.227 257 Q C -0.786 175.213 176.000 -0.001 0.000 1.257 257 Q CA 0.477 56.278 55.803 -0.002 0.000 0.915 257 Q CB -0.379 28.353 28.738 -0.010 0.000 1.507 257 Q HN 0.677 nan 8.270 nan 0.000 0.543 258 D N 0.795 121.197 120.400 0.003 0.000 4.009 258 D HA -0.018 4.627 4.640 0.009 0.000 0.329 258 D C 0.837 177.142 176.300 0.007 0.000 0.558 258 D CA 0.657 54.659 54.000 0.003 0.000 0.776 258 D CB -0.998 39.803 40.800 0.002 0.000 1.651 258 D HN 0.538 nan 8.370 nan 0.000 0.171 259 G N 0.547 109.353 108.800 0.010 0.000 2.253 259 G HA2 -0.262 3.704 3.960 0.009 0.000 0.251 259 G HA3 -0.262 3.704 3.960 0.009 0.000 0.251 259 G C 0.536 175.445 174.900 0.016 0.000 0.998 259 G CA 1.096 46.204 45.100 0.014 0.000 0.621 259 G HN 1.394 nan 8.290 nan 0.000 0.524 260 S N -0.778 114.930 115.700 0.014 0.000 2.634 260 S HA 0.730 5.206 4.470 0.009 0.000 0.261 260 S C 0.037 174.646 174.600 0.014 0.000 1.271 260 S CA 0.076 58.284 58.200 0.012 0.000 0.985 260 S CB 2.245 65.450 63.200 0.009 0.000 0.968 260 S HN 1.156 nan 8.310 nan 0.000 0.568 261 V N 1.152 121.067 119.914 0.002 0.000 2.588 261 V HA 0.552 4.677 4.120 0.009 0.000 0.304 261 V C 0.009 176.090 176.094 -0.022 0.000 1.042 261 V CA -0.855 61.444 62.300 -0.003 0.000 0.877 261 V CB 1.585 33.390 31.823 -0.029 0.000 0.996 261 V HN 0.959 nan 8.190 nan 0.000 0.425 262 R N 2.707 123.221 120.500 0.023 0.000 2.294 262 R HA 0.692 5.038 4.340 0.009 0.000 0.319 262 R C 0.511 176.784 176.300 -0.045 0.000 0.984 262 R CA 0.868 56.981 56.100 0.021 0.000 0.861 262 R CB 1.189 31.560 30.300 0.119 0.000 1.104 262 R HN 1.212 nan 8.270 nan 0.000 0.451 263 G N 2.935 111.625 108.800 -0.184 0.000 2.466 263 G HA2 -0.247 3.719 3.960 0.009 0.000 0.218 263 G HA3 -0.247 3.719 3.960 0.009 0.000 0.218 263 G C -1.307 173.253 174.900 -0.567 0.000 1.237 263 G CA -0.111 44.813 45.100 -0.293 0.000 0.954 263 G HN 0.640 nan 8.290 nan 0.000 0.580 264 D N 1.551 121.744 120.400 -0.344 0.000 2.380 264 D HA 0.562 5.207 4.640 0.009 0.000 0.230 264 D C -0.979 175.232 176.300 -0.149 0.000 1.154 264 D CA -1.994 51.822 54.000 -0.306 0.000 0.859 264 D CB 1.440 42.350 40.800 0.183 0.000 1.045 264 D HN -0.011 nan 8.370 nan 0.000 0.495 265 P HA -0.105 nan 4.420 nan 0.000 0.219 265 P C 0.908 178.227 177.300 0.031 0.000 1.146 265 P CA 0.986 64.057 63.100 -0.048 0.000 0.808 265 P CB 0.272 31.952 31.700 -0.033 0.000 0.779 266 A N -0.445 122.416 122.820 0.068 0.000 2.067 266 A HA -0.139 4.186 4.320 0.009 0.000 0.219 266 A C 1.628 179.280 177.584 0.113 0.000 1.158 266 A CA 1.411 53.524 52.037 0.126 0.000 0.661 266 A CB -0.951 18.152 19.000 0.171 0.000 0.801 266 A HN 0.154 nan 8.150 nan 0.000 0.452 267 N N -0.236 118.511 118.700 0.078 0.000 2.279 267 N HA 0.143 4.888 4.740 0.009 0.000 0.226 267 N C 1.075 176.596 175.510 0.019 0.000 1.126 267 N CA 0.173 53.257 53.050 0.057 0.000 0.846 267 N CB 0.543 39.059 38.487 0.048 0.000 1.050 267 N HN 0.214 nan 8.380 nan 0.000 0.502 268 V N 0.761 120.690 119.914 0.025 0.000 2.343 268 V HA -0.227 3.899 4.120 0.009 0.000 0.247 268 V C 2.403 178.510 176.094 0.023 0.000 1.051 268 V CA 1.726 64.037 62.300 0.020 0.000 1.036 268 V CB -0.255 31.586 31.823 0.030 0.000 0.654 268 V HN 0.388 nan 8.190 nan 0.000 0.451 269 E N -0.182 120.036 120.200 0.030 0.000 2.028 269 E HA -0.249 4.106 4.350 0.009 0.000 0.191 269 E C 2.160 178.700 176.600 -0.100 0.000 0.988 269 E CA 1.639 58.032 56.400 -0.010 0.000 0.799 269 E CB -0.169 29.565 29.700 0.057 0.000 0.755 269 E HN 0.478 nan 8.360 nan 0.000 0.447 270 I N 0.884 121.410 120.570 -0.073 0.000 2.361 270 I HA -0.208 3.967 4.170 0.009 0.000 0.251 270 I C 2.024 178.109 176.117 -0.053 0.000 1.133 270 I CA 1.538 62.770 61.300 -0.113 0.000 1.413 270 I CB -0.386 37.604 38.000 -0.017 0.000 1.073 270 I HN 0.096 nan 8.210 nan 0.000 0.424 271 T N 0.240 114.792 114.554 -0.005 0.000 2.708 271 T HA -0.186 4.169 4.350 0.009 0.000 0.266 271 T C 1.760 176.552 174.700 0.153 0.000 1.037 271 T CA 1.864 64.012 62.100 0.080 0.000 1.146 271 T CB -0.276 68.624 68.868 0.053 0.000 0.865 271 T HN 0.459 nan 8.240 nan 0.000 0.435 272 E N 0.535 120.783 120.200 0.079 0.000 2.150 272 E HA -0.013 4.343 4.350 0.009 0.000 0.193 272 E C 2.164 178.796 176.600 0.052 0.000 0.985 272 E CA 0.642 57.086 56.400 0.072 0.000 0.814 272 E CB -0.220 29.498 29.700 0.030 0.000 0.752 272 E HN 0.408 nan 8.360 nan 0.000 0.466 273 L N 0.080 121.302 121.223 -0.002 0.000 2.056 273 L HA -0.204 4.141 4.340 0.009 0.000 0.207 273 L C 2.489 179.452 176.870 0.155 0.000 1.078 273 L CA 0.661 55.525 54.840 0.040 0.000 0.749 273 L CB -0.307 41.682 42.059 -0.116 0.000 0.901 273 L HN 0.321 nan 8.230 nan 0.000 0.433 274 C N -0.011 119.354 119.300 0.109 0.000 2.429 274 C HA -0.158 4.308 4.460 0.009 0.000 0.277 274 C C 2.717 177.881 174.990 0.291 0.000 1.262 274 C CA 0.529 59.630 59.018 0.139 0.000 1.733 274 C CB -0.637 27.120 27.740 0.028 0.000 2.010 274 C HN 0.421 nan 8.230 nan 0.000 0.483 275 I N 0.472 121.236 120.570 0.324 0.000 2.179 275 I HA -0.282 3.894 4.170 0.009 0.000 0.242 275 I C 2.697 178.865 176.117 0.086 0.000 1.088 275 I CA 1.604 63.033 61.300 0.216 0.000 1.357 275 I CB -0.634 37.452 38.000 0.143 0.000 1.051 275 I HN 0.454 nan 8.210 nan 0.000 0.409 276 Q N -0.161 119.664 119.800 0.041 0.000 2.135 276 Q HA -0.210 4.135 4.340 0.009 0.000 0.204 276 Q C 1.667 177.556 176.000 -0.185 0.000 0.981 276 Q CA 1.207 56.958 55.803 -0.087 0.000 0.856 276 Q CB -0.165 28.489 28.738 -0.140 0.000 0.902 276 Q HN 0.619 nan 8.270 nan 0.000 0.425 277 H N -1.783 117.269 119.070 -0.029 0.000 2.533 277 H HA 0.141 4.703 4.556 0.009 0.000 0.271 277 H C 1.009 176.301 175.328 -0.059 0.000 1.000 277 H CA 0.915 56.917 56.048 -0.076 0.000 1.149 277 H CB 0.857 30.524 29.762 -0.159 0.000 1.375 277 H HN 0.502 nan 8.280 nan 0.000 0.582 278 G N 0.417 109.249 108.800 0.054 0.000 2.229 278 G HA2 -0.211 3.754 3.960 0.009 0.000 0.189 278 G HA3 -0.211 3.754 3.960 0.009 0.000 0.189 278 G C -0.283 174.678 174.900 0.101 0.000 1.000 278 G CA -0.262 44.860 45.100 0.037 0.000 0.663 278 G HN 0.334 nan 8.290 nan 0.000 0.493 279 W N 3.369 124.640 121.300 -0.049 0.000 2.345 279 W HA 0.675 5.341 4.660 0.010 0.000 0.308 279 W C 0.159 176.667 176.519 -0.018 0.000 1.273 279 W CA -0.088 57.235 57.345 -0.038 0.000 1.243 279 W CB 0.814 30.259 29.460 -0.025 0.000 1.260 279 W HN 0.006 nan 8.180 nan 0.000 0.509 280 T N 10.077 124.371 114.554 -0.433 0.000 2.737 280 T HA 0.166 4.521 4.350 0.009 0.000 0.296 280 T C -1.893 172.111 174.700 -1.161 0.000 0.922 280 T CA -0.768 61.005 62.100 -0.546 0.000 1.079 280 T CB 0.492 69.173 68.868 -0.312 0.000 0.892 280 T HN 0.287 nan 8.240 nan 0.000 0.514 281 P HA 0.274 nan 4.420 nan 0.000 0.273 281 P C 0.409 177.285 177.300 -0.706 0.000 1.250 281 P CA -0.329 61.924 63.100 -1.412 0.000 0.793 281 P CB 0.755 32.010 31.700 -0.741 0.000 1.011 282 G N 0.408 108.998 108.800 -0.352 0.000 2.606 282 G HA2 0.300 4.265 3.960 0.009 0.000 0.262 282 G HA3 0.300 4.265 3.960 0.009 0.000 0.262 282 G C 0.251 174.929 174.900 -0.370 0.000 1.394 282 G CA -0.485 44.535 45.100 -0.134 0.000 1.044 282 G HN 0.726 nan 8.290 nan 0.000 0.553 283 N N -0.826 117.762 118.700 -0.186 0.000 2.390 283 N HA 0.205 4.951 4.740 0.009 0.000 0.259 283 N C 0.297 175.807 175.510 -0.001 0.000 1.395 283 N CA 0.115 53.005 53.050 -0.267 0.000 0.852 283 N CB 0.475 38.824 38.487 -0.229 0.000 1.371 283 N HN 0.662 nan 8.380 nan 0.000 0.491 284 G N 0.060 108.965 108.800 0.176 0.000 2.552 284 G HA2 0.351 4.316 3.960 0.009 0.000 0.318 284 G HA3 0.351 4.316 3.960 0.009 0.000 0.318 284 G C 0.209 175.207 174.900 0.164 0.000 1.240 284 G CA -0.692 44.507 45.100 0.165 0.000 1.002 284 G HN 0.187 nan 8.290 nan 0.000 0.493 285 R N -1.418 119.083 120.500 0.002 0.000 2.254 285 R HA 0.201 4.547 4.340 0.009 0.000 0.195 285 R C -0.177 175.693 176.300 -0.716 0.000 0.957 285 R CA 0.331 56.255 56.100 -0.294 0.000 1.024 285 R CB 0.043 30.119 30.300 -0.373 0.000 0.952 285 R HN 0.364 nan 8.270 nan 0.000 0.484 286 F N 0.634 120.532 119.950 -0.086 0.000 2.566 286 F HA 0.284 4.817 4.527 0.009 0.000 0.347 286 F C -0.993 174.720 175.800 -0.145 0.000 1.515 286 F CA -1.131 56.549 58.000 -0.532 0.000 1.103 286 F CB 0.822 39.337 39.000 -0.809 0.000 1.385 286 F HN -0.279 nan 8.300 nan 0.000 0.560 287 D N 1.617 122.152 120.400 0.225 0.000 2.313 287 D HA 0.209 4.855 4.640 0.009 0.000 0.239 287 D C 0.148 176.673 176.300 0.375 0.000 1.142 287 D CA 0.099 54.301 54.000 0.337 0.000 0.847 287 D CB 2.227 43.285 40.800 0.431 0.000 1.082 287 D HN -0.048 nan 8.370 nan 0.000 0.480 288 V N 4.053 124.160 119.914 0.322 0.000 2.540 288 V HA -0.029 4.096 4.120 0.009 0.000 0.297 288 V C 1.004 177.085 176.094 -0.021 0.000 1.024 288 V CA -0.131 62.246 62.300 0.129 0.000 1.105 288 V CB 0.165 32.025 31.823 0.061 0.000 0.938 288 V HN 0.349 nan 8.190 nan 0.000 0.482 289 L N 8.605 129.730 121.223 -0.164 0.000 2.439 289 L HA 0.324 4.669 4.340 0.009 0.000 0.269 289 L C -1.623 174.992 176.870 -0.425 0.000 1.179 289 L CA -1.330 53.267 54.840 -0.404 0.000 0.828 289 L CB 0.818 42.677 42.059 -0.334 0.000 1.106 289 L HN 0.487 nan 8.230 nan 0.000 0.467 290 P HA 0.175 nan 4.420 nan 0.000 0.276 290 P C -0.986 176.142 177.300 -0.286 0.000 1.252 290 P CA -0.481 62.348 63.100 -0.451 0.000 0.802 290 P CB 0.875 32.184 31.700 -0.652 0.000 1.035 291 L N 1.064 122.207 121.223 -0.133 0.000 2.350 291 L HA 0.283 4.629 4.340 0.009 0.000 0.275 291 L C 0.419 177.252 176.870 -0.061 0.000 1.099 291 L CA -0.799 54.017 54.840 -0.040 0.000 0.808 291 L CB 0.531 42.646 42.059 0.094 0.000 1.149 291 L HN 0.226 nan 8.230 nan 0.000 0.442 292 L N 5.256 126.435 121.223 -0.073 0.000 2.337 292 L HA 0.466 4.811 4.340 0.009 0.000 0.269 292 L C -0.626 176.142 176.870 -0.170 0.000 1.018 292 L CA 0.000 54.714 54.840 -0.211 0.000 0.876 292 L CB 0.712 42.612 42.059 -0.266 0.000 1.236 292 L HN 0.375 nan 8.230 nan 0.000 0.436 293 L N 3.806 124.978 121.223 -0.085 0.000 2.309 293 L HA 0.587 4.933 4.340 0.009 0.000 0.282 293 L C -0.197 176.619 176.870 -0.091 0.000 1.036 293 L CA -0.487 54.343 54.840 -0.016 0.000 0.806 293 L CB 1.741 43.842 42.059 0.071 0.000 1.220 293 L HN 0.545 nan 8.230 nan 0.000 0.429 294 Q N 2.180 121.964 119.800 -0.026 0.000 2.321 294 Q HA 0.686 5.032 4.340 0.009 0.000 0.270 294 Q C -1.182 174.778 176.000 -0.065 0.000 1.032 294 Q CA -0.578 55.203 55.803 -0.037 0.000 0.784 294 Q CB 2.272 31.070 28.738 0.100 0.000 1.264 294 Q HN 0.791 nan 8.270 nan 0.000 0.448 295 A N 4.729 127.436 122.820 -0.189 0.000 2.279 295 A HA 0.658 4.983 4.320 0.009 0.000 0.303 295 A C -2.431 174.862 177.584 -0.485 0.000 1.108 295 A CA -1.693 50.007 52.037 -0.563 0.000 0.830 295 A CB 0.193 18.995 19.000 -0.331 0.000 1.106 295 A HN 0.627 nan 8.150 nan 0.000 0.493 296 P HA 0.018 nan 4.420 nan 0.000 0.258 296 P C -0.695 176.508 177.300 -0.162 0.000 1.172 296 P CA 0.949 63.855 63.100 -0.324 0.000 0.762 296 P CB 0.065 31.588 31.700 -0.296 0.000 0.764 297 D N 0.472 120.822 120.400 -0.083 0.000 2.911 297 D HA -0.189 4.456 4.640 0.009 0.000 0.227 297 D C -0.228 176.056 176.300 -0.027 0.000 1.164 297 D CA 1.243 55.223 54.000 -0.034 0.000 0.782 297 D CB -0.931 39.852 40.800 -0.028 0.000 1.094 297 D HN 0.561 nan 8.370 nan 0.000 0.425 298 E N 0.056 120.232 120.200 -0.039 0.000 2.312 298 E HA 0.427 4.782 4.350 0.009 0.000 0.267 298 E C -2.390 174.194 176.600 -0.026 0.000 0.894 298 E CA -1.847 54.532 56.400 -0.034 0.000 0.773 298 E CB 2.319 31.983 29.700 -0.059 0.000 1.241 298 E HN -0.104 nan 8.360 nan 0.000 0.432 299 P HA 0.086 nan 4.420 nan 0.000 0.269 299 P C -2.482 174.704 177.300 -0.189 0.000 1.215 299 P CA -1.084 61.985 63.100 -0.051 0.000 0.780 299 P CB -0.171 31.524 31.700 -0.007 0.000 0.898 300 P HA 0.164 nan 4.420 nan 0.000 0.272 300 P C -0.479 176.537 177.300 -0.472 0.000 1.230 300 P CA 0.228 62.946 63.100 -0.637 0.000 0.788 300 P CB 0.954 31.765 31.700 -1.481 0.000 0.949 301 E N 0.615 120.605 120.200 -0.349 0.000 2.238 301 E HA 0.439 4.794 4.350 0.009 0.000 0.267 301 E C -0.829 175.471 176.600 -0.499 0.000 0.887 301 E CA -1.043 55.136 56.400 -0.368 0.000 0.769 301 E CB 1.261 30.806 29.700 -0.259 0.000 1.187 301 E HN 0.233 nan 8.360 nan 0.000 0.416 302 L N 2.780 123.609 121.223 -0.656 0.000 2.312 302 L HA 0.466 4.811 4.340 0.009 0.000 0.281 302 L C -1.079 175.196 176.870 -0.991 0.000 1.070 302 L CA 0.015 54.500 54.840 -0.593 0.000 0.805 302 L CB -0.061 41.786 42.059 -0.352 0.000 1.174 302 L HN 0.491 nan 8.230 nan 0.000 0.434 303 F N 3.908 123.607 119.950 -0.419 0.000 2.581 303 F HA 0.489 5.022 4.527 0.010 0.000 0.311 303 F C -0.449 175.057 175.800 -0.489 0.000 1.113 303 F CA -0.616 56.971 58.000 -0.688 0.000 0.935 303 F CB 1.437 39.576 39.000 -1.434 0.000 1.232 303 F HN 0.090 nan 8.300 nan 0.000 0.445 304 L N 4.134 125.249 121.223 -0.180 0.000 2.272 304 L HA 0.466 4.812 4.340 0.009 0.000 0.289 304 L C -0.493 176.495 176.870 0.197 0.000 1.032 304 L CA -0.655 54.179 54.840 -0.009 0.000 0.810 304 L CB 1.256 43.330 42.059 0.025 0.000 1.205 304 L HN 0.506 nan 8.230 nan 0.000 0.422 305 L N 5.750 127.105 121.223 0.220 0.000 2.462 305 L HA 0.137 4.483 4.340 0.009 0.000 0.272 305 L C -1.894 175.075 176.870 0.165 0.000 1.166 305 L CA -1.588 53.405 54.840 0.255 0.000 0.880 305 L CB 0.023 42.155 42.059 0.121 0.000 1.142 305 L HN 0.313 nan 8.230 nan 0.000 0.473 306 P HA 0.014 nan 4.420 nan 0.000 0.261 306 P C -1.975 175.369 177.300 0.072 0.000 1.183 306 P CA -0.805 62.358 63.100 0.104 0.000 0.761 306 P CB 0.314 32.060 31.700 0.076 0.000 0.785 307 P HA -0.222 nan 4.420 nan 0.000 0.217 307 P C 1.322 178.649 177.300 0.046 0.000 1.148 307 P CA 1.297 64.434 63.100 0.062 0.000 0.828 307 P CB -0.180 31.561 31.700 0.068 0.000 0.783 308 E N -0.047 120.176 120.200 0.038 0.000 2.338 308 E HA -0.125 4.230 4.350 0.009 0.000 0.197 308 E C 1.661 178.272 176.600 0.019 0.000 1.007 308 E CA 0.938 57.353 56.400 0.026 0.000 0.849 308 E CB -1.029 28.684 29.700 0.021 0.000 0.774 308 E HN 0.326 nan 8.360 nan 0.000 0.506 309 L N 0.930 122.164 121.223 0.018 0.000 2.375 309 L HA 0.094 4.439 4.340 0.009 0.000 0.215 309 L C 0.646 177.525 176.870 0.016 0.000 1.108 309 L CA 0.112 54.957 54.840 0.008 0.000 0.830 309 L CB 0.445 42.498 42.059 -0.010 0.000 0.959 309 L HN -0.093 nan 8.230 nan 0.000 0.457 310 V N 2.084 122.012 119.914 0.023 0.000 2.320 310 V HA 0.147 4.272 4.120 0.009 0.000 0.265 310 V C 0.037 176.158 176.094 0.045 0.000 1.048 310 V CA -0.530 61.787 62.300 0.027 0.000 0.865 310 V CB 1.193 33.026 31.823 0.017 0.000 1.043 310 V HN 0.041 nan 8.190 nan 0.000 0.474 311 L N 5.778 127.033 121.223 0.053 0.000 2.360 311 L HA 0.442 4.787 4.340 0.009 0.000 0.276 311 L C 0.190 177.096 176.870 0.060 0.000 1.121 311 L CA 0.779 55.645 54.840 0.043 0.000 0.845 311 L CB 0.369 42.449 42.059 0.035 0.000 1.143 311 L HN 0.674 nan 8.230 nan 0.000 0.452 312 E N 3.267 123.481 120.200 0.024 0.000 2.299 312 E HA 0.628 4.983 4.350 0.009 0.000 0.265 312 E C -1.466 175.080 176.600 -0.091 0.000 0.911 312 E CA -1.051 55.359 56.400 0.017 0.000 0.789 312 E CB 2.474 32.211 29.700 0.062 0.000 1.246 312 E HN 0.352 nan 8.360 nan 0.000 0.427 313 V N 2.909 122.732 119.914 -0.151 0.000 2.407 313 V HA 0.330 4.456 4.120 0.009 0.000 0.291 313 V C -2.315 173.704 176.094 -0.125 0.000 1.018 313 V CA -1.820 60.329 62.300 -0.251 0.000 0.842 313 V CB 1.490 32.903 31.823 -0.683 0.000 0.996 313 V HN 0.554 nan 8.190 nan 0.000 0.426 314 P HA 0.308 nan 4.420 nan 0.000 0.280 314 P C -0.856 176.447 177.300 0.005 0.000 1.244 314 P CA -0.221 62.845 63.100 -0.056 0.000 0.784 314 P CB 1.232 32.908 31.700 -0.040 0.000 0.913 315 L N 3.485 124.747 121.223 0.064 0.000 2.276 315 L HA 0.408 4.753 4.340 0.009 0.000 0.286 315 L C 1.129 178.166 176.870 0.278 0.000 1.061 315 L CA -0.181 54.770 54.840 0.185 0.000 0.807 315 L CB 0.454 42.693 42.059 0.299 0.000 1.177 315 L HN 0.515 nan 8.230 nan 0.000 0.429 316 E N 2.087 122.415 120.200 0.214 0.000 2.416 316 E HA 0.433 4.789 4.350 0.009 0.000 0.273 316 E C -1.350 175.272 176.600 0.037 0.000 0.935 316 E CA -0.951 55.578 56.400 0.215 0.000 0.784 316 E CB 2.316 32.112 29.700 0.160 0.000 1.301 316 E HN 0.474 nan 8.360 nan 0.000 0.454 317 H N 1.484 120.431 119.070 -0.205 0.000 2.492 317 H HA 0.250 4.812 4.556 0.009 0.000 0.345 317 H C -1.830 173.225 175.328 -0.455 0.000 1.136 317 H CA -2.357 53.416 56.048 -0.458 0.000 1.202 317 H CB 2.135 31.514 29.762 -0.638 0.000 1.524 317 H HN 0.438 nan 8.280 nan 0.000 0.506 318 P HA -0.115 nan 4.420 nan 0.000 0.220 318 P C 0.925 178.063 177.300 -0.269 0.000 1.148 318 P CA 1.600 64.227 63.100 -0.789 0.000 0.803 318 P CB 0.439 31.581 31.700 -0.930 0.000 0.782 319 T N -4.643 109.924 114.554 0.022 0.000 2.980 319 T HA 0.197 4.552 4.350 0.009 0.000 0.252 319 T C 0.852 175.527 174.700 -0.042 0.000 0.962 319 T CA -0.207 61.911 62.100 0.030 0.000 0.932 319 T CB -0.594 68.297 68.868 0.039 0.000 1.188 319 T HN -0.062 nan 8.240 nan 0.000 0.500 320 L N 2.943 124.082 121.223 -0.140 0.000 2.356 320 L HA 0.414 4.760 4.340 0.009 0.000 0.282 320 L C 1.709 178.231 176.870 -0.581 0.000 1.132 320 L CA -0.270 54.194 54.840 -0.628 0.000 0.923 320 L CB 0.665 41.984 42.059 -1.234 0.000 1.278 320 L HN 0.306 nan 8.230 nan 0.000 0.436 321 E N 3.676 123.692 120.200 -0.307 0.000 2.171 321 E HA -0.218 4.138 4.350 0.009 0.000 0.197 321 E C 1.673 178.245 176.600 -0.048 0.000 0.997 321 E CA 1.931 58.262 56.400 -0.114 0.000 0.810 321 E CB 0.087 29.789 29.700 0.003 0.000 0.738 321 E HN 0.779 nan 8.360 nan 0.000 0.467 322 W N -0.701 120.654 121.300 0.093 0.000 2.678 322 W HA -0.041 4.624 4.660 0.009 0.000 0.256 322 W C 1.412 177.991 176.519 0.101 0.000 1.280 322 W CA -0.320 57.070 57.345 0.074 0.000 1.345 322 W CB -0.957 28.525 29.460 0.037 0.000 1.118 322 W HN 0.016 nan 8.180 nan 0.000 0.629 323 F N 3.062 122.782 119.950 -0.383 0.000 2.126 323 F HA -0.173 4.360 4.527 0.009 0.000 0.299 323 F C 2.709 178.535 175.800 0.044 0.000 1.096 323 F CA 3.125 61.010 58.000 -0.192 0.000 1.255 323 F CB -0.536 38.220 39.000 -0.407 0.000 0.997 323 F HN -0.077 nan 8.300 nan 0.000 0.479 324 A N -0.032 122.930 122.820 0.236 0.000 2.024 324 A HA -0.115 4.211 4.320 0.009 0.000 0.220 324 A C 2.262 179.915 177.584 0.115 0.000 1.164 324 A CA 1.548 53.691 52.037 0.177 0.000 0.643 324 A CB -1.389 17.689 19.000 0.129 0.000 0.806 324 A HN 0.459 nan 8.150 nan 0.000 0.451 325 A N -0.434 122.464 122.820 0.129 0.000 2.119 325 A HA 0.127 4.453 4.320 0.009 0.000 0.217 325 A C 1.925 179.555 177.584 0.078 0.000 1.153 325 A CA 0.971 53.074 52.037 0.110 0.000 0.692 325 A CB -0.505 18.581 19.000 0.143 0.000 0.799 325 A HN 0.490 nan 8.150 nan 0.000 0.458 326 L N -1.105 120.141 121.223 0.040 0.000 2.265 326 L HA -0.017 4.329 4.340 0.009 0.000 0.215 326 L C 1.849 178.745 176.870 0.044 0.000 1.117 326 L CA 0.737 55.575 54.840 -0.003 0.000 0.782 326 L CB -0.597 41.364 42.059 -0.163 0.000 0.914 326 L HN 0.580 nan 8.230 nan 0.000 0.441 327 G N 0.424 109.252 108.800 0.046 0.000 2.160 327 G HA2 -0.275 3.691 3.960 0.009 0.000 0.251 327 G HA3 -0.275 3.691 3.960 0.009 0.000 0.251 327 G C 0.193 175.114 174.900 0.036 0.000 1.008 327 G CA -0.010 45.129 45.100 0.065 0.000 0.724 327 G HN 0.247 nan 8.290 nan 0.000 0.514 328 L N -0.341 120.872 121.223 -0.017 0.000 2.439 328 L HA 0.823 5.168 4.340 0.009 0.000 0.261 328 L C 1.118 177.784 176.870 -0.341 0.000 1.153 328 L CA -0.559 54.191 54.840 -0.151 0.000 0.808 328 L CB 0.844 42.913 42.059 0.016 0.000 1.126 328 L HN 0.572 nan 8.230 nan 0.000 0.460 329 R N 0.559 120.674 120.500 -0.641 0.000 2.741 329 R HA 0.451 4.797 4.340 0.009 0.000 0.276 329 R C -2.204 174.024 176.300 -0.120 0.000 1.028 329 R CA -1.017 54.860 56.100 -0.373 0.000 0.865 329 R CB 1.547 31.558 30.300 -0.482 0.000 1.268 329 R HN 0.688 nan 8.270 nan 0.000 0.475 330 W N 1.367 122.613 121.300 -0.089 0.000 3.074 330 W HA 0.388 5.053 4.660 0.008 0.000 0.332 330 W C -1.252 175.360 176.519 0.154 0.000 1.253 330 W CA -0.986 56.409 57.345 0.083 0.000 1.180 330 W CB 1.988 31.409 29.460 -0.064 0.000 1.445 330 W HN 0.683 nan 8.180 nan 0.000 0.573 331 Y N 0.881 121.064 120.300 -0.194 0.000 2.307 331 Y HA 0.577 5.133 4.550 0.009 0.000 0.324 331 Y C 0.811 176.919 175.900 0.347 0.000 1.238 331 Y CA 0.026 58.123 58.100 -0.005 0.000 1.280 331 Y CB 0.311 38.640 38.460 -0.218 0.000 1.248 331 Y HN 0.351 nan 8.280 nan 0.000 0.508 332 A N 2.115 125.175 122.820 0.400 0.000 1.929 332 A HA 0.028 4.353 4.320 0.009 0.000 0.216 332 A C 0.545 178.444 177.584 0.524 0.000 1.176 332 A CA 0.574 52.880 52.037 0.449 0.000 0.628 332 A CB -0.354 18.777 19.000 0.219 0.000 0.816 332 A HN 0.684 nan 8.150 nan 0.000 0.444 333 L N 1.853 123.354 121.223 0.464 0.000 2.262 333 L HA 0.414 4.760 4.340 0.009 0.000 0.288 333 L C -2.569 174.465 176.870 0.274 0.000 1.035 333 L CA -2.252 52.775 54.840 0.311 0.000 0.820 333 L CB 1.592 43.769 42.059 0.196 0.000 1.204 333 L HN -0.025 nan 8.230 nan 0.000 0.424 334 P HA 0.281 nan 4.420 nan 0.000 0.288 334 P C -1.297 175.923 177.300 -0.134 0.000 1.363 334 P CA -0.292 62.689 63.100 -0.198 0.000 0.837 334 P CB 1.246 32.437 31.700 -0.848 0.000 0.981 335 A N 4.737 127.489 122.820 -0.113 0.000 2.709 335 A HA 0.373 4.698 4.320 0.009 0.000 0.332 335 A C -0.023 177.342 177.584 -0.365 0.000 1.241 335 A CA -0.656 51.237 52.037 -0.240 0.000 0.782 335 A CB 0.424 19.306 19.000 -0.196 0.000 1.109 335 A HN 0.301 nan 8.150 nan 0.000 0.472 336 V N 2.641 122.177 119.914 -0.630 0.000 2.540 336 V HA 0.145 4.271 4.120 0.009 0.000 0.297 336 V C 1.291 176.987 176.094 -0.663 0.000 1.024 336 V CA 1.367 63.258 62.300 -0.681 0.000 1.105 336 V CB 0.785 32.022 31.823 -0.976 0.000 0.938 336 V HN 1.035 nan 8.190 nan 0.000 0.482 337 S N 1.682 117.209 115.700 -0.289 0.000 2.780 337 S HA 0.064 4.539 4.470 0.009 0.000 0.248 337 S C 0.845 175.444 174.600 -0.001 0.000 1.036 337 S CA -0.016 58.101 58.200 -0.138 0.000 1.061 337 S CB -0.075 63.074 63.200 -0.086 0.000 1.037 337 S HN 0.814 nan 8.310 nan 0.000 0.584 338 N N 1.061 119.775 118.700 0.024 0.000 2.205 338 N HA 0.282 5.027 4.740 0.009 0.000 0.201 338 N C 0.043 175.638 175.510 0.141 0.000 1.128 338 N CA -0.282 52.822 53.050 0.090 0.000 0.867 338 N CB -0.281 38.264 38.487 0.096 0.000 0.996 338 N HN 0.374 nan 8.380 nan 0.000 0.503 339 M N 0.713 120.417 119.600 0.173 0.000 2.288 339 M HA 0.307 4.792 4.480 0.009 0.000 0.334 339 M C -0.323 176.144 176.300 0.278 0.000 1.150 339 M CA -0.810 54.636 55.300 0.244 0.000 1.118 339 M CB 2.037 34.812 32.600 0.291 0.000 1.501 339 M HN 0.054 nan 8.290 nan 0.000 0.462 340 L N 2.945 124.316 121.223 0.247 0.000 2.295 340 L HA 0.508 4.854 4.340 0.009 0.000 0.285 340 L C -1.235 175.768 176.870 0.222 0.000 1.035 340 L CA -0.924 54.047 54.840 0.218 0.000 0.806 340 L CB 1.071 43.215 42.059 0.142 0.000 1.214 340 L HN 0.585 nan 8.230 nan 0.000 0.426 341 L N 5.174 126.522 121.223 0.209 0.000 2.275 341 L HA 0.432 4.777 4.340 0.009 0.000 0.288 341 L C -0.474 176.451 176.870 0.091 0.000 1.046 341 L CA 0.297 55.148 54.840 0.019 0.000 0.805 341 L CB 1.181 43.223 42.059 -0.028 0.000 1.193 341 L HN 0.721 nan 8.230 nan 0.000 0.426 342 E N 6.174 126.347 120.200 -0.045 0.000 2.165 342 E HA 0.473 4.829 4.350 0.009 0.000 0.266 342 E C -1.563 174.989 176.600 -0.079 0.000 0.889 342 E CA -0.503 55.896 56.400 -0.001 0.000 0.756 342 E CB 1.057 30.781 29.700 0.040 0.000 1.131 342 E HN 0.728 nan 8.360 nan 0.000 0.411 343 I N 3.181 123.707 120.570 -0.073 0.000 2.512 343 I HA 0.289 4.465 4.170 0.009 0.000 0.287 343 I C 0.642 176.562 176.117 -0.329 0.000 1.069 343 I CA -0.683 60.441 61.300 -0.294 0.000 1.056 343 I CB 2.046 39.814 38.000 -0.387 0.000 1.229 343 I HN 0.857 nan 8.210 nan 0.000 0.429 344 G N 4.266 112.903 108.800 -0.272 0.000 2.390 344 G HA2 -0.107 3.858 3.960 0.009 0.000 0.299 344 G HA3 -0.107 3.858 3.960 0.009 0.000 0.299 344 G C 1.048 176.042 174.900 0.156 0.000 1.002 344 G CA 0.852 45.990 45.100 0.063 0.000 0.979 344 G HN 1.560 nan 8.290 nan 0.000 0.513 345 G N -1.966 106.881 108.800 0.079 0.000 2.267 345 G HA2 -0.262 3.703 3.960 0.009 0.000 0.257 345 G HA3 -0.262 3.703 3.960 0.009 0.000 0.257 345 G C 0.548 175.430 174.900 -0.030 0.000 0.998 345 G CA 0.575 45.718 45.100 0.072 0.000 0.620 345 G HN 1.315 nan 8.290 nan 0.000 0.529 346 L N 0.866 122.009 121.223 -0.134 0.000 2.350 346 L HA 0.597 4.942 4.340 0.009 0.000 0.275 346 L C 0.309 176.972 176.870 -0.345 0.000 1.099 346 L CA -0.463 54.174 54.840 -0.338 0.000 0.808 346 L CB 1.081 42.815 42.059 -0.542 0.000 1.149 346 L HN 0.208 nan 8.230 nan 0.000 0.442 347 E N 2.531 122.463 120.200 -0.447 0.000 2.210 347 E HA 0.422 4.777 4.350 0.009 0.000 0.266 347 E C -1.548 174.771 176.600 -0.467 0.000 0.883 347 E CA -0.467 55.757 56.400 -0.294 0.000 0.761 347 E CB 1.997 31.615 29.700 -0.136 0.000 1.156 347 E HN 0.276 nan 8.360 nan 0.000 0.412 348 F N 2.928 122.865 119.950 -0.021 0.000 2.359 348 F HA 0.297 4.828 4.527 0.008 0.000 0.369 348 F C -1.854 173.991 175.800 0.074 0.000 1.084 348 F CA -2.140 55.871 58.000 0.018 0.000 1.096 348 F CB 1.465 40.459 39.000 -0.011 0.000 1.335 348 F HN 0.346 nan 8.300 nan 0.000 0.457 349 P HA -0.078 nan 4.420 nan 0.000 0.225 349 P C -0.048 177.383 177.300 0.218 0.000 1.148 349 P CA 0.776 63.980 63.100 0.174 0.000 0.779 349 P CB 0.435 32.210 31.700 0.126 0.000 0.780 350 A N -0.168 122.823 122.820 0.285 0.000 2.363 350 A HA 0.717 5.043 4.320 0.009 0.000 0.296 350 A C -0.402 177.429 177.584 0.411 0.000 1.237 350 A CA -0.349 51.877 52.037 0.315 0.000 0.773 350 A CB 0.635 19.792 19.000 0.263 0.000 1.153 350 A HN 0.001 nan 8.150 nan 0.000 0.473 351 A N 4.212 127.236 122.820 0.340 0.000 3.200 351 A HA 0.618 4.943 4.320 0.009 0.000 0.274 351 A C -3.078 174.678 177.584 0.286 0.000 1.220 351 A CA -0.856 51.344 52.037 0.272 0.000 0.904 351 A CB 0.411 19.543 19.000 0.221 0.000 1.415 351 A HN 0.517 nan 8.150 nan 0.000 0.630 352 P HA 0.462 nan 4.420 nan 0.000 0.268 352 P C -0.699 176.647 177.300 0.078 0.000 1.205 352 P CA 0.371 63.470 63.100 -0.002 0.000 0.771 352 P CB 0.351 31.998 31.700 -0.088 0.000 0.858 353 F N -0.407 119.506 119.950 -0.061 0.000 2.603 353 F HA 0.808 5.341 4.527 0.011 0.000 0.317 353 F C -0.659 175.076 175.800 -0.108 0.000 1.066 353 F CA -1.182 56.782 58.000 -0.059 0.000 0.941 353 F CB 1.624 40.460 39.000 -0.274 0.000 1.291 353 F HN 0.432 nan 8.300 nan 0.000 0.472 354 S N -0.154 115.648 115.700 0.169 0.000 2.550 354 S HA 0.889 5.364 4.470 0.009 0.000 0.270 354 S C -0.800 173.775 174.600 -0.042 0.000 1.145 354 S CA -0.176 58.050 58.200 0.043 0.000 0.852 354 S CB 1.368 64.654 63.200 0.142 0.000 1.119 354 S HN 1.484 nan 8.310 nan 0.000 0.465 355 G N 0.180 108.907 108.800 -0.122 0.000 3.259 355 G HA2 0.759 4.724 3.960 0.009 0.000 0.193 355 G HA3 0.759 4.724 3.960 0.009 0.000 0.193 355 G C -1.362 173.564 174.900 0.042 0.000 1.457 355 G CA -0.221 44.736 45.100 -0.238 0.000 0.771 355 G HN 1.218 nan 8.290 nan 0.000 0.765 356 W N -1.742 119.557 121.300 -0.001 0.000 3.118 356 W HA 0.778 5.443 4.660 0.009 0.000 0.328 356 W C -1.845 174.672 176.519 -0.004 0.000 1.239 356 W CA -2.092 55.267 57.345 0.023 0.000 1.176 356 W CB 0.445 29.961 29.460 0.094 0.000 1.433 356 W HN 0.373 nan 8.180 nan 0.000 0.562 357 Y N 2.849 123.349 120.300 0.333 0.000 2.411 357 Y HA 0.248 4.804 4.550 0.010 0.000 0.333 357 Y C 0.908 176.883 175.900 0.125 0.000 1.186 357 Y CA -0.433 57.752 58.100 0.141 0.000 1.381 357 Y CB 1.104 39.562 38.460 -0.004 0.000 1.273 357 Y HN 0.459 nan 8.280 nan 0.000 0.546 358 M N 2.927 122.699 119.600 0.286 0.000 2.108 358 M HA 0.177 4.663 4.480 0.009 0.000 0.354 358 M C 1.118 177.453 176.300 0.058 0.000 1.229 358 M CA -0.157 55.238 55.300 0.158 0.000 1.081 358 M CB 0.931 33.591 32.600 0.100 0.000 1.606 358 M HN 0.849 nan 8.290 nan 0.000 0.467 359 S N 1.648 117.340 115.700 -0.014 0.000 2.392 359 S HA -0.212 4.264 4.470 0.009 0.000 0.232 359 S C 1.498 175.988 174.600 -0.185 0.000 1.041 359 S CA 2.223 60.335 58.200 -0.146 0.000 1.026 359 S CB -1.367 61.773 63.200 -0.101 0.000 0.845 359 S HN 0.923 nan 8.310 nan 0.000 0.465 360 T N -0.634 113.841 114.554 -0.131 0.000 2.915 360 T HA -0.008 4.347 4.350 0.009 0.000 0.269 360 T C 1.617 176.182 174.700 -0.224 0.000 1.071 360 T CA 1.308 63.283 62.100 -0.209 0.000 1.132 360 T CB -0.514 68.182 68.868 -0.288 0.000 0.878 360 T HN 0.463 nan 8.240 nan 0.000 0.479 361 E N 1.294 121.388 120.200 -0.177 0.000 2.077 361 E HA -0.033 4.322 4.350 0.009 0.000 0.193 361 E C 1.844 178.226 176.600 -0.363 0.000 0.989 361 E CA 1.157 57.460 56.400 -0.161 0.000 0.800 361 E CB -0.468 29.262 29.700 0.051 0.000 0.746 361 E HN 0.702 nan 8.360 nan 0.000 0.452 362 I N -0.928 119.295 120.570 -0.577 0.000 2.270 362 I HA -0.003 4.173 4.170 0.009 0.000 0.239 362 I C 2.397 178.165 176.117 -0.580 0.000 1.080 362 I CA 0.912 61.677 61.300 -0.892 0.000 1.383 362 I CB -0.629 36.726 38.000 -1.074 0.000 1.097 362 I HN 0.217 nan 8.210 nan 0.000 0.420 363 G N 0.154 108.717 108.800 -0.394 0.000 2.422 363 G HA2 -0.181 3.784 3.960 0.009 0.000 0.218 363 G HA3 -0.181 3.784 3.960 0.009 0.000 0.218 363 G C 1.631 176.421 174.900 -0.183 0.000 1.146 363 G CA 1.580 46.539 45.100 -0.235 0.000 0.769 363 G HN 0.301 nan 8.290 nan 0.000 0.547 364 T N -0.218 114.210 114.554 -0.210 0.000 2.980 364 T HA 0.116 4.471 4.350 0.009 0.000 0.239 364 T C 2.521 177.118 174.700 -0.171 0.000 1.011 364 T CA 0.216 62.212 62.100 -0.174 0.000 1.171 364 T CB 0.079 68.828 68.868 -0.198 0.000 0.873 364 T HN 0.007 nan 8.240 nan 0.000 0.431 365 R N 1.856 122.236 120.500 -0.200 0.000 2.056 365 R HA 0.118 4.463 4.340 0.009 0.000 0.227 365 R C 2.194 178.385 176.300 -0.182 0.000 1.149 365 R CA 1.120 57.112 56.100 -0.180 0.000 0.937 365 R CB -0.985 29.217 30.300 -0.163 0.000 0.835 365 R HN 0.322 nan 8.270 nan 0.000 0.430 366 N N 0.930 119.474 118.700 -0.259 0.000 2.166 366 N HA -0.087 4.659 4.740 0.009 0.000 0.186 366 N C 1.931 177.367 175.510 -0.122 0.000 1.019 366 N CA 1.052 53.944 53.050 -0.262 0.000 0.856 366 N CB -0.151 37.863 38.487 -0.789 0.000 0.993 366 N HN 0.208 nan 8.380 nan 0.000 0.426 367 L N -0.999 120.110 121.223 -0.189 0.000 2.408 367 L HA 0.119 4.464 4.340 0.009 0.000 0.215 367 L C 1.389 178.283 176.870 0.040 0.000 1.081 367 L CA 0.317 55.140 54.840 -0.029 0.000 0.840 367 L CB 0.233 42.250 42.059 -0.070 0.000 1.002 367 L HN 0.134 nan 8.230 nan 0.000 0.468 368 C N -1.510 117.775 119.300 -0.025 0.000 3.019 368 C HA 0.161 4.627 4.460 0.009 0.000 0.295 368 C C 0.730 175.702 174.990 -0.030 0.000 1.256 368 C CA -0.845 58.169 59.018 -0.007 0.000 1.706 368 C CB -0.215 27.510 27.740 -0.025 0.000 2.153 368 C HN 0.296 nan 8.230 nan 0.000 0.618 369 D N 2.930 123.277 120.400 -0.088 0.000 2.488 369 D HA 0.035 4.681 4.640 0.009 0.000 0.238 369 D C -1.086 175.164 176.300 -0.083 0.000 1.138 369 D CA -1.226 52.688 54.000 -0.143 0.000 0.873 369 D CB 0.654 41.215 40.800 -0.399 0.000 1.183 369 D HN 0.211 nan 8.370 nan 0.000 0.458 370 P HA -0.164 nan 4.420 nan 0.000 0.219 370 P C 0.704 178.084 177.300 0.133 0.000 1.146 370 P CA 1.315 64.480 63.100 0.109 0.000 0.808 370 P CB -0.003 31.784 31.700 0.144 0.000 0.779 371 H N -2.336 116.751 119.070 0.027 0.000 2.524 371 H HA 0.344 4.905 4.556 0.009 0.000 0.280 371 H C 1.023 176.367 175.328 0.027 0.000 1.018 371 H CA -0.239 55.824 56.048 0.025 0.000 1.165 371 H CB -0.073 29.706 29.762 0.029 0.000 1.411 371 H HN -0.007 nan 8.280 nan 0.000 0.569 372 R N -0.143 120.264 120.500 -0.155 0.000 3.006 372 R HA 0.178 4.523 4.340 0.009 0.000 0.150 372 R C 1.189 177.464 176.300 -0.043 0.000 1.285 372 R CA -0.712 55.335 56.100 -0.088 0.000 0.813 372 R CB -0.844 29.413 30.300 -0.073 0.000 1.582 372 R HN 0.088 nan 8.270 nan 0.000 0.441 373 Y N 1.532 121.853 120.300 0.035 0.000 2.421 373 Y HA -0.123 4.432 4.550 0.009 0.000 0.292 373 Y C 0.692 176.621 175.900 0.047 0.000 1.136 373 Y CA 1.215 59.355 58.100 0.066 0.000 1.255 373 Y CB -0.304 38.237 38.460 0.135 0.000 0.991 373 Y HN 0.484 nan 8.280 nan 0.000 0.552 374 N N 0.436 119.222 118.700 0.145 0.000 2.688 374 N HA -0.223 4.523 4.740 0.009 0.000 0.258 374 N C 0.309 175.896 175.510 0.128 0.000 1.016 374 N CA 0.821 53.933 53.050 0.104 0.000 0.747 374 N CB -1.315 37.217 38.487 0.075 0.000 0.895 374 N HN 0.659 nan 8.380 nan 0.000 0.543 375 I N -3.460 117.197 120.570 0.145 0.000 3.883 375 I HA 0.095 4.270 4.170 0.009 0.000 0.326 375 I C 1.527 177.734 176.117 0.149 0.000 1.283 375 I CA -0.429 60.955 61.300 0.141 0.000 1.161 375 I CB -0.060 38.025 38.000 0.142 0.000 1.012 375 I HN 0.083 nan 8.210 nan 0.000 0.421 376 L N 1.968 123.287 121.223 0.160 0.000 1.997 376 L HA -0.259 4.087 4.340 0.009 0.000 0.216 376 L C 2.596 179.655 176.870 0.315 0.000 1.074 376 L CA 2.244 57.212 54.840 0.214 0.000 0.763 376 L CB -1.060 41.098 42.059 0.166 0.000 0.890 376 L HN 0.510 nan 8.230 nan 0.000 0.434 377 E N -1.118 119.264 120.200 0.302 0.000 2.051 377 E HA -0.232 4.123 4.350 0.009 0.000 0.192 377 E C 1.771 178.404 176.600 0.055 0.000 0.991 377 E CA 1.304 57.825 56.400 0.201 0.000 0.799 377 E CB 0.044 29.811 29.700 0.111 0.000 0.748 377 E HN 0.470 nan 8.360 nan 0.000 0.449 378 D N -0.053 120.378 120.400 0.052 0.000 2.104 378 D HA -0.162 4.483 4.640 0.009 0.000 0.194 378 D C 2.020 178.303 176.300 -0.027 0.000 0.994 378 D CA 1.120 55.114 54.000 -0.010 0.000 0.830 378 D CB -0.250 40.555 40.800 0.009 0.000 0.959 378 D HN 0.106 nan 8.370 nan 0.000 0.452 379 V N 1.247 121.210 119.914 0.082 0.000 2.270 379 V HA -0.216 3.909 4.120 0.009 0.000 0.245 379 V C 2.526 178.705 176.094 0.142 0.000 1.043 379 V CA 1.793 64.201 62.300 0.180 0.000 1.014 379 V CB -0.856 31.161 31.823 0.322 0.000 0.645 379 V HN 0.194 nan 8.190 nan 0.000 0.447 380 A N -0.307 122.616 122.820 0.172 0.000 1.940 380 A HA -0.180 4.145 4.320 0.009 0.000 0.219 380 A C 2.379 179.945 177.584 -0.030 0.000 1.176 380 A CA 2.178 54.309 52.037 0.158 0.000 0.631 380 A CB -0.686 18.509 19.000 0.326 0.000 0.814 380 A HN 0.350 nan 8.150 nan 0.000 0.446 381 V N -1.164 118.675 119.914 -0.125 0.000 2.358 381 V HA -0.277 3.849 4.120 0.009 0.000 0.246 381 V C 2.537 178.466 176.094 -0.274 0.000 1.047 381 V CA 1.957 64.137 62.300 -0.201 0.000 1.035 381 V CB -0.876 30.827 31.823 -0.200 0.000 0.658 381 V HN 0.709 nan 8.190 nan 0.000 0.452 382 C N -0.568 118.475 119.300 -0.427 0.000 2.448 382 C HA -0.031 4.435 4.460 0.009 0.000 0.280 382 C C 2.569 177.143 174.990 -0.694 0.000 1.398 382 C CA 0.685 59.190 59.018 -0.855 0.000 1.774 382 C CB -0.996 25.752 27.740 -1.654 0.000 1.888 382 C HN 0.519 nan 8.230 nan 0.000 0.519 383 M N 0.069 119.535 119.600 -0.224 0.000 2.618 383 M HA 0.023 4.508 4.480 0.009 0.000 0.240 383 M C 0.517 176.829 176.300 0.020 0.000 1.123 383 M CA 0.823 56.186 55.300 0.106 0.000 1.060 383 M CB -0.305 32.431 32.600 0.227 0.000 1.535 383 M HN 0.222 nan 8.290 nan 0.000 0.507 384 D N 1.317 121.669 120.400 -0.081 0.000 2.723 384 D HA -0.154 4.491 4.640 0.009 0.000 0.236 384 D C -0.943 175.335 176.300 -0.036 0.000 1.138 384 D CA 0.480 54.436 54.000 -0.073 0.000 0.676 384 D CB -0.916 39.853 40.800 -0.052 0.000 1.069 384 D HN 0.295 nan 8.370 nan 0.000 0.430 385 L N -0.135 121.069 121.223 -0.031 0.000 2.399 385 L HA 0.383 4.729 4.340 0.009 0.000 0.265 385 L C 0.896 177.713 176.870 -0.088 0.000 1.089 385 L CA -0.842 54.001 54.840 0.004 0.000 0.802 385 L CB 0.775 42.898 42.059 0.107 0.000 1.180 385 L HN 0.014 nan 8.230 nan 0.000 0.454 386 D N 0.612 120.979 120.400 -0.056 0.000 2.374 386 D HA 0.023 4.668 4.640 0.009 0.000 0.240 386 D C 0.896 177.014 176.300 -0.304 0.000 1.229 386 D CA -0.185 53.741 54.000 -0.123 0.000 0.895 386 D CB 0.945 41.728 40.800 -0.029 0.000 1.046 386 D HN 0.598 nan 8.370 nan 0.000 0.498 387 T N -0.076 114.115 114.554 -0.605 0.000 3.188 387 T HA 0.124 4.480 4.350 0.009 0.000 0.250 387 T C 1.657 176.011 174.700 -0.577 0.000 1.077 387 T CA 0.293 61.617 62.100 -1.294 0.000 0.967 387 T CB -0.035 67.920 68.868 -1.522 0.000 1.006 387 T HN 0.282 nan 8.240 nan 0.000 0.552 388 R N 0.353 120.705 120.500 -0.247 0.000 2.276 388 R HA 0.354 4.700 4.340 0.009 0.000 0.196 388 R C 1.277 177.601 176.300 0.040 0.000 0.961 388 R CA 0.937 56.989 56.100 -0.080 0.000 1.024 388 R CB -0.619 29.641 30.300 -0.067 0.000 0.940 388 R HN 0.512 nan 8.270 nan 0.000 0.480 389 T N -1.336 113.286 114.554 0.114 0.000 2.916 389 T HA 0.297 4.652 4.350 0.009 0.000 0.298 389 T C 1.277 176.167 174.700 0.316 0.000 1.031 389 T CA 0.253 62.457 62.100 0.174 0.000 0.993 389 T CB 1.800 70.732 68.868 0.107 0.000 1.045 389 T HN 0.334 nan 8.240 nan 0.000 0.454 390 T N 0.928 115.619 114.554 0.229 0.000 2.867 390 T HA -0.089 4.267 4.350 0.009 0.000 0.268 390 T C 2.166 176.915 174.700 0.082 0.000 1.057 390 T CA 1.580 63.765 62.100 0.142 0.000 1.136 390 T CB -0.612 68.286 68.868 0.050 0.000 0.874 390 T HN 0.694 nan 8.240 nan 0.000 0.466 391 S N 2.143 117.895 115.700 0.088 0.000 2.547 391 S HA -0.075 4.401 4.470 0.009 0.000 0.235 391 S C 2.104 176.750 174.600 0.076 0.000 0.980 391 S CA 0.886 59.122 58.200 0.060 0.000 0.941 391 S CB -0.946 62.283 63.200 0.048 0.000 0.763 391 S HN 0.757 nan 8.310 nan 0.000 0.532 392 S N 1.569 117.350 115.700 0.136 0.000 2.522 392 S HA 0.231 4.707 4.470 0.009 0.000 0.227 392 S C 0.992 175.669 174.600 0.129 0.000 0.986 392 S CA 0.310 58.597 58.200 0.144 0.000 0.929 392 S CB -0.965 62.356 63.200 0.202 0.000 0.769 392 S HN 0.672 nan 8.310 nan 0.000 0.529 393 L N 0.816 122.085 121.223 0.076 0.000 3.717 393 L HA -0.170 4.175 4.340 0.009 0.000 0.411 393 L C 1.627 178.503 176.870 0.009 0.000 1.233 393 L CA 0.672 55.498 54.840 -0.024 0.000 0.917 393 L CB -2.526 39.528 42.059 -0.008 0.000 1.902 393 L HN 0.741 nan 8.230 nan 0.000 0.894 394 W N 0.039 121.350 121.300 0.019 0.000 2.342 394 W HA -0.170 4.496 4.660 0.009 0.000 0.297 394 W C 1.736 178.272 176.519 0.029 0.000 1.213 394 W CA 1.352 58.712 57.345 0.024 0.000 1.251 394 W CB -0.707 28.764 29.460 0.018 0.000 1.136 394 W HN 0.281 nan 8.180 nan 0.000 0.526 395 K N 1.089 121.080 120.400 -0.682 0.000 2.026 395 K HA -0.177 4.149 4.320 0.009 0.000 0.208 395 K C 1.578 178.045 176.600 -0.222 0.000 1.048 395 K CA 2.470 58.379 56.287 -0.631 0.000 0.929 395 K CB -0.380 31.601 32.500 -0.866 0.000 0.713 395 K HN 0.037 nan 8.250 nan 0.000 0.439 396 D N 0.517 120.807 120.400 -0.183 0.000 2.097 396 D HA -0.136 4.510 4.640 0.009 0.000 0.195 396 D C 1.686 177.978 176.300 -0.013 0.000 0.989 396 D CA 1.263 55.211 54.000 -0.087 0.000 0.827 396 D CB 0.027 40.783 40.800 -0.073 0.000 0.966 396 D HN 0.125 nan 8.370 nan 0.000 0.456 397 K N 0.479 120.897 120.400 0.029 0.000 2.057 397 K HA -0.046 4.279 4.320 0.009 0.000 0.207 397 K C 2.217 178.879 176.600 0.104 0.000 1.049 397 K CA 1.170 57.502 56.287 0.075 0.000 0.931 397 K CB -0.174 32.392 32.500 0.109 0.000 0.714 397 K HN 0.095 nan 8.250 nan 0.000 0.440 398 A N 1.539 124.442 122.820 0.139 0.000 1.898 398 A HA -0.097 4.229 4.320 0.009 0.000 0.216 398 A C 2.381 180.049 177.584 0.138 0.000 1.181 398 A CA 1.777 53.925 52.037 0.184 0.000 0.620 398 A CB -0.658 18.493 19.000 0.253 0.000 0.819 398 A HN 0.333 nan 8.150 nan 0.000 0.442 399 A N -0.551 122.311 122.820 0.070 0.000 1.902 399 A HA -0.010 4.315 4.320 0.009 0.000 0.217 399 A C 2.221 179.822 177.584 0.029 0.000 1.181 399 A CA 1.777 53.832 52.037 0.031 0.000 0.623 399 A CB -0.929 18.052 19.000 -0.031 0.000 0.818 399 A HN 0.382 nan 8.150 nan 0.000 0.443 400 V N 0.344 120.280 119.914 0.036 0.000 2.343 400 V HA -0.205 3.921 4.120 0.009 0.000 0.247 400 V C 2.505 178.634 176.094 0.059 0.000 1.051 400 V CA 2.142 64.468 62.300 0.045 0.000 1.036 400 V CB -0.667 31.188 31.823 0.053 0.000 0.654 400 V HN 0.512 nan 8.190 nan 0.000 0.451 401 E N -0.240 120.011 120.200 0.085 0.000 2.208 401 E HA -0.071 4.285 4.350 0.009 0.000 0.193 401 E C 2.082 178.714 176.600 0.052 0.000 0.988 401 E CA 0.966 57.429 56.400 0.106 0.000 0.828 401 E CB -0.200 29.542 29.700 0.070 0.000 0.763 401 E HN 0.587 nan 8.360 nan 0.000 0.478 402 I N 1.367 121.989 120.570 0.087 0.000 2.353 402 I HA -0.212 3.964 4.170 0.009 0.000 0.248 402 I C 2.060 178.163 176.117 -0.023 0.000 1.119 402 I CA 0.691 62.048 61.300 0.095 0.000 1.417 402 I CB -0.216 37.903 38.000 0.199 0.000 1.078 402 I HN 0.058 nan 8.210 nan 0.000 0.421 403 N N 0.478 119.164 118.700 -0.023 0.000 2.188 403 N HA -0.118 4.627 4.740 0.009 0.000 0.184 403 N C 1.973 177.446 175.510 -0.060 0.000 1.018 403 N CA 1.146 54.165 53.050 -0.051 0.000 0.858 403 N CB 0.049 38.521 38.487 -0.025 0.000 0.989 403 N HN 0.166 nan 8.380 nan 0.000 0.426 404 V N 1.829 121.705 119.914 -0.064 0.000 2.343 404 V HA -0.200 3.926 4.120 0.009 0.000 0.247 404 V C 2.490 178.453 176.094 -0.218 0.000 1.051 404 V CA 1.791 64.016 62.300 -0.125 0.000 1.036 404 V CB -0.762 30.977 31.823 -0.139 0.000 0.654 404 V HN 0.273 nan 8.190 nan 0.000 0.451 405 A N -0.328 122.316 122.820 -0.294 0.000 1.902 405 A HA -0.149 4.177 4.320 0.009 0.000 0.217 405 A C 2.390 179.900 177.584 -0.124 0.000 1.181 405 A CA 2.008 53.819 52.037 -0.375 0.000 0.623 405 A CB -0.626 17.823 19.000 -0.918 0.000 0.818 405 A HN 0.333 nan 8.150 nan 0.000 0.443 406 V N 0.016 119.876 119.914 -0.091 0.000 2.261 406 V HA -0.270 3.856 4.120 0.009 0.000 0.246 406 V C 2.587 178.678 176.094 -0.005 0.000 1.047 406 V CA 2.070 64.349 62.300 -0.035 0.000 1.015 406 V CB -0.810 30.914 31.823 -0.165 0.000 0.642 406 V HN 0.569 nan 8.190 nan 0.000 0.446 407 L N -0.515 120.679 121.223 -0.048 0.000 2.017 407 L HA -0.233 4.113 4.340 0.009 0.000 0.208 407 L C 2.629 179.517 176.870 0.031 0.000 1.073 407 L CA 2.237 57.067 54.840 -0.017 0.000 0.745 407 L CB -0.827 41.219 42.059 -0.021 0.000 0.894 407 L HN 0.492 nan 8.230 nan 0.000 0.432 408 H N -0.532 118.487 119.070 -0.084 0.000 2.353 408 H HA -0.140 4.421 4.556 0.009 0.000 0.300 408 H C 2.327 177.632 175.328 -0.038 0.000 1.090 408 H CA 1.953 57.942 56.048 -0.098 0.000 1.327 408 H CB 0.014 29.652 29.762 -0.207 0.000 1.383 408 H HN 0.150 nan 8.280 nan 0.000 0.508 409 S N -0.545 115.091 115.700 -0.106 0.000 2.356 409 S HA -0.137 4.339 4.470 0.009 0.000 0.223 409 S C 1.836 176.403 174.600 -0.055 0.000 1.032 409 S CA 1.262 59.398 58.200 -0.107 0.000 1.005 409 S CB -0.455 62.780 63.200 0.058 0.000 0.867 409 S HN 0.453 nan 8.310 nan 0.000 0.449 410 Y N 2.114 122.349 120.300 -0.107 0.000 2.200 410 Y HA -0.070 4.485 4.550 0.009 0.000 0.290 410 Y C 2.652 178.495 175.900 -0.095 0.000 1.137 410 Y CA 0.810 58.870 58.100 -0.066 0.000 1.163 410 Y CB -0.660 37.788 38.460 -0.020 0.000 0.988 410 Y HN 0.306 nan 8.280 nan 0.000 0.518 411 Q N -0.730 119.089 119.800 0.031 0.000 2.124 411 Q HA -0.201 4.144 4.340 0.009 0.000 0.202 411 Q C 2.224 178.159 176.000 -0.108 0.000 0.977 411 Q CA 1.581 57.359 55.803 -0.041 0.000 0.850 411 Q CB -0.430 28.280 28.738 -0.046 0.000 0.901 411 Q HN 0.409 nan 8.270 nan 0.000 0.429 412 L N 0.308 121.408 121.223 -0.206 0.000 2.056 412 L HA -0.050 4.295 4.340 0.009 0.000 0.207 412 L C 1.932 178.715 176.870 -0.146 0.000 1.078 412 L CA 1.903 56.612 54.840 -0.218 0.000 0.749 412 L CB -0.463 41.382 42.059 -0.358 0.000 0.901 412 L HN 0.087 nan 8.230 nan 0.000 0.433 413 A N -1.229 121.502 122.820 -0.148 0.000 2.238 413 A HA 0.017 4.342 4.320 0.009 0.000 0.208 413 A C 1.080 178.602 177.584 -0.103 0.000 1.177 413 A CA 0.351 52.307 52.037 -0.134 0.000 0.804 413 A CB -0.534 18.352 19.000 -0.190 0.000 0.823 413 A HN 0.504 nan 8.150 nan 0.000 0.482 414 K N -1.260 119.091 120.400 -0.083 0.000 3.125 414 K HA -0.120 4.205 4.320 0.009 0.000 0.268 414 K C -0.823 175.748 176.600 -0.049 0.000 1.078 414 K CA 0.639 56.889 56.287 -0.061 0.000 0.775 414 K CB -2.052 30.412 32.500 -0.059 0.000 1.253 414 K HN 0.248 nan 8.250 nan 0.000 0.486 415 V N 1.244 121.142 119.914 -0.027 0.000 2.417 415 V HA 0.153 4.278 4.120 0.009 0.000 0.291 415 V C 0.767 176.928 176.094 0.111 0.000 1.024 415 V CA -0.700 61.616 62.300 0.028 0.000 0.861 415 V CB 1.907 33.716 31.823 -0.022 0.000 0.985 415 V HN 0.238 nan 8.190 nan 0.000 0.436 416 T N 6.446 121.019 114.554 0.032 0.000 2.933 416 T HA 0.327 4.682 4.350 0.009 0.000 0.306 416 T C -0.229 174.515 174.700 0.074 0.000 1.045 416 T CA 0.989 63.037 62.100 -0.086 0.000 1.143 416 T CB 0.018 68.686 68.868 -0.334 0.000 1.003 416 T HN 0.573 nan 8.240 nan 0.000 0.540 417 I N 2.205 122.779 120.570 0.007 0.000 2.882 417 I HA 0.582 4.757 4.170 0.009 0.000 0.298 417 I C -1.647 174.515 176.117 0.075 0.000 1.462 417 I CA -0.939 60.419 61.300 0.097 0.000 1.000 417 I CB 1.941 39.950 38.000 0.015 0.000 1.340 417 I HN 0.450 nan 8.210 nan 0.000 0.462 418 V N 5.277 125.289 119.914 0.163 0.000 2.638 418 V HA 0.464 4.589 4.120 0.009 0.000 0.306 418 V C -1.133 175.022 176.094 0.102 0.000 1.052 418 V CA -0.292 62.098 62.300 0.151 0.000 0.885 418 V CB 2.210 34.201 31.823 0.281 0.000 0.999 418 V HN 0.870 nan 8.190 nan 0.000 0.424 419 D N 4.126 124.561 120.400 0.058 0.000 2.358 419 D HA 0.177 4.822 4.640 0.009 0.000 0.244 419 D C 1.318 177.621 176.300 0.004 0.000 1.163 419 D CA 0.206 54.223 54.000 0.028 0.000 0.945 419 D CB 0.489 41.278 40.800 -0.019 0.000 1.152 419 D HN 0.737 nan 8.370 nan 0.000 0.451 420 H N 0.131 119.139 119.070 -0.104 0.000 2.456 420 H HA -0.154 4.407 4.556 0.009 0.000 0.296 420 H C 0.958 176.179 175.328 -0.177 0.000 1.079 420 H CA 1.353 57.299 56.048 -0.171 0.000 1.322 420 H CB -0.552 29.053 29.762 -0.262 0.000 1.388 420 H HN 0.534 nan 8.280 nan 0.000 0.538 421 H N 1.092 119.967 119.070 -0.324 0.000 2.363 421 H HA 0.141 4.702 4.556 0.009 0.000 0.301 421 H C 2.511 177.816 175.328 -0.038 0.000 1.074 421 H CA 1.293 57.242 56.048 -0.165 0.000 1.354 421 H CB -0.216 29.416 29.762 -0.217 0.000 1.397 421 H HN 0.524 nan 8.280 nan 0.000 0.516 422 A N 1.329 124.199 122.820 0.083 0.000 1.898 422 A HA -0.026 4.300 4.320 0.009 0.000 0.216 422 A C 2.683 180.334 177.584 0.112 0.000 1.181 422 A CA 1.529 53.620 52.037 0.090 0.000 0.620 422 A CB -0.719 18.327 19.000 0.076 0.000 0.819 422 A HN 0.415 nan 8.150 nan 0.000 0.442 423 A N -0.110 122.775 122.820 0.108 0.000 1.902 423 A HA -0.106 4.220 4.320 0.009 0.000 0.217 423 A C 2.446 180.118 177.584 0.147 0.000 1.181 423 A CA 2.551 54.668 52.037 0.133 0.000 0.623 423 A CB -1.394 17.673 19.000 0.112 0.000 0.818 423 A HN 0.726 nan 8.150 nan 0.000 0.443 424 T N -2.123 112.502 114.554 0.119 0.000 2.904 424 T HA 0.134 4.490 4.350 0.009 0.000 0.267 424 T C 1.942 176.764 174.700 0.203 0.000 1.059 424 T CA 1.453 63.644 62.100 0.153 0.000 1.137 424 T CB -0.521 68.407 68.868 0.101 0.000 0.879 424 T HN 0.533 nan 8.240 nan 0.000 0.467 425 A N 2.357 125.273 122.820 0.160 0.000 1.933 425 A HA -0.030 4.295 4.320 0.009 0.000 0.218 425 A C 2.748 180.420 177.584 0.146 0.000 1.175 425 A CA 2.175 54.298 52.037 0.143 0.000 0.628 425 A CB -1.105 17.962 19.000 0.112 0.000 0.814 425 A HN 0.731 nan 8.150 nan 0.000 0.444 426 S N -1.440 114.356 115.700 0.160 0.000 2.402 426 S HA -0.123 4.353 4.470 0.009 0.000 0.229 426 S C 1.812 176.525 174.600 0.189 0.000 1.021 426 S CA 1.234 59.527 58.200 0.155 0.000 0.974 426 S CB -0.703 62.592 63.200 0.158 0.000 0.800 426 S HN 0.520 nan 8.310 nan 0.000 0.484 427 F N 1.723 121.730 119.950 0.094 0.000 2.293 427 F HA 0.105 4.638 4.527 0.010 0.000 0.300 427 F C 2.225 178.109 175.800 0.139 0.000 1.086 427 F CA 1.037 59.106 58.000 0.116 0.000 1.375 427 F CB -0.171 38.876 39.000 0.078 0.000 1.045 427 F HN 0.110 nan 8.300 nan 0.000 0.516 428 M N 0.131 119.807 119.600 0.127 0.000 2.175 428 M HA -0.144 4.341 4.480 0.009 0.000 0.264 428 M C 2.151 178.430 176.300 -0.036 0.000 1.063 428 M CA 1.385 56.708 55.300 0.040 0.000 1.119 428 M CB -1.084 31.582 32.600 0.109 0.000 1.377 428 M HN 0.062 nan 8.290 nan 0.000 0.415 429 K N -0.257 120.147 120.400 0.008 0.000 2.097 429 K HA -0.186 4.139 4.320 0.009 0.000 0.205 429 K C 1.946 178.521 176.600 -0.041 0.000 1.050 429 K CA 1.646 57.931 56.287 -0.003 0.000 0.938 429 K CB -0.592 31.928 32.500 0.034 0.000 0.718 429 K HN 0.363 nan 8.250 nan 0.000 0.442 430 H N 0.147 119.118 119.070 -0.166 0.000 2.353 430 H HA -0.017 4.544 4.556 0.008 0.000 0.300 430 H C 1.679 176.831 175.328 -0.293 0.000 1.090 430 H CA 2.245 58.160 56.048 -0.220 0.000 1.327 430 H CB -0.201 29.384 29.762 -0.295 0.000 1.383 430 H HN 0.169 nan 8.280 nan 0.000 0.508 431 L N 0.098 121.020 121.223 -0.502 0.000 2.042 431 L HA -0.179 4.166 4.340 0.009 0.000 0.210 431 L C 2.661 179.364 176.870 -0.277 0.000 1.076 431 L CA 1.929 56.503 54.840 -0.442 0.000 0.749 431 L CB -0.523 41.348 42.059 -0.314 0.000 0.893 431 L HN 0.488 nan 8.230 nan 0.000 0.432 432 E N 0.299 120.385 120.200 -0.189 0.000 2.051 432 E HA -0.231 4.124 4.350 0.009 0.000 0.192 432 E C 1.948 178.472 176.600 -0.126 0.000 0.991 432 E CA 1.337 57.666 56.400 -0.119 0.000 0.799 432 E CB 0.125 29.782 29.700 -0.071 0.000 0.748 432 E HN 0.443 nan 8.360 nan 0.000 0.449 433 N N 0.876 119.490 118.700 -0.144 0.000 2.069 433 N HA -0.161 4.585 4.740 0.009 0.000 0.191 433 N C 1.627 177.049 175.510 -0.146 0.000 1.031 433 N CA 1.148 54.131 53.050 -0.111 0.000 0.852 433 N CB -0.300 38.147 38.487 -0.066 0.000 1.018 433 N HN 0.234 nan 8.380 nan 0.000 0.423 434 E N 0.599 120.631 120.200 -0.281 0.000 2.204 434 E HA -0.157 4.199 4.350 0.009 0.000 0.194 434 E C 1.853 178.352 176.600 -0.169 0.000 0.989 434 E CA 0.530 56.769 56.400 -0.268 0.000 0.824 434 E CB -0.074 29.358 29.700 -0.448 0.000 0.756 434 E HN 0.355 nan 8.360 nan 0.000 0.477 435 Q N 1.509 121.218 119.800 -0.151 0.000 2.050 435 Q HA -0.115 4.231 4.340 0.009 0.000 0.202 435 Q C 1.808 177.759 176.000 -0.081 0.000 0.980 435 Q CA 1.665 57.408 55.803 -0.101 0.000 0.840 435 Q CB 0.048 28.735 28.738 -0.085 0.000 0.898 435 Q HN 0.125 nan 8.270 nan 0.000 0.424 436 K N -0.557 119.798 120.400 -0.074 0.000 2.025 436 K HA -0.037 4.288 4.320 0.009 0.000 0.207 436 K C 2.083 178.653 176.600 -0.050 0.000 1.049 436 K CA 1.155 57.410 56.287 -0.054 0.000 0.933 436 K CB -0.289 32.184 32.500 -0.044 0.000 0.714 436 K HN 0.249 nan 8.250 nan 0.000 0.438 437 A N 1.352 124.142 122.820 -0.051 0.000 1.873 437 A HA -0.108 4.218 4.320 0.009 0.000 0.215 437 A C 1.837 179.394 177.584 -0.044 0.000 1.186 437 A CA 1.360 53.377 52.037 -0.034 0.000 0.616 437 A CB -0.111 18.883 19.000 -0.010 0.000 0.823 437 A HN 0.194 nan 8.150 nan 0.000 0.442 438 R N -2.636 117.823 120.500 -0.067 0.000 2.531 438 R HA 0.274 4.619 4.340 0.009 0.000 0.316 438 R C 0.803 177.059 176.300 -0.073 0.000 0.955 438 R CA 0.505 56.567 56.100 -0.064 0.000 1.120 438 R CB 0.685 30.942 30.300 -0.071 0.000 1.361 438 R HN 0.716 nan 8.270 nan 0.000 0.534 439 G N 0.899 109.649 108.800 -0.084 0.000 2.160 439 G HA2 -0.182 3.784 3.960 0.009 0.000 0.244 439 G HA3 -0.182 3.784 3.960 0.009 0.000 0.244 439 G C 0.211 175.059 174.900 -0.086 0.000 1.022 439 G CA 0.087 45.126 45.100 -0.103 0.000 0.741 439 G HN 0.722 nan 8.290 nan 0.000 0.508 440 G N -2.393 106.374 108.800 -0.056 0.000 2.343 440 G HA2 0.570 4.535 3.960 0.009 0.000 0.289 440 G HA3 0.570 4.535 3.960 0.009 0.000 0.289 440 G C -0.765 174.138 174.900 0.005 0.000 1.295 440 G CA 0.598 45.701 45.100 0.005 0.000 0.869 440 G HN 2.104 nan 8.290 nan 0.000 0.522 441 C N 1.462 120.813 119.300 0.085 0.000 3.135 441 C HA 0.633 5.098 4.460 0.009 0.000 0.428 441 C C -2.715 172.230 174.990 -0.075 0.000 0.972 441 C CA -0.866 58.138 59.018 -0.023 0.000 1.218 441 C CB 1.353 29.020 27.740 -0.122 0.000 1.595 441 C HN 0.742 nan 8.230 nan 0.000 0.576 442 P HA 0.401 nan 4.420 nan 0.000 0.271 442 P C -0.611 176.563 177.300 -0.209 0.000 1.233 442 P CA 0.626 63.263 63.100 -0.771 0.000 0.764 442 P CB 0.981 32.058 31.700 -1.038 0.000 0.825 443 A N 2.999 125.789 122.820 -0.050 0.000 2.398 443 A HA 0.420 4.746 4.320 0.009 0.000 0.301 443 A C -0.914 176.734 177.584 0.106 0.000 1.041 443 A CA -0.546 51.558 52.037 0.112 0.000 0.711 443 A CB 1.247 20.430 19.000 0.304 0.000 1.240 443 A HN 0.423 nan 8.150 nan 0.000 0.420 444 D N 2.170 122.618 120.400 0.080 0.000 2.467 444 D HA 0.129 4.775 4.640 0.009 0.000 0.220 444 D C 0.828 177.261 176.300 0.222 0.000 1.103 444 D CA -0.511 53.566 54.000 0.128 0.000 0.886 444 D CB 0.321 41.130 40.800 0.015 0.000 1.025 444 D HN 0.619 nan 8.370 nan 0.000 0.514 445 W N 4.201 125.544 121.300 0.072 0.000 2.304 445 W HA -0.338 4.327 4.660 0.008 0.000 0.315 445 W C 1.930 178.486 176.519 0.062 0.000 1.233 445 W CA 2.453 59.827 57.345 0.049 0.000 1.261 445 W CB 0.045 29.512 29.460 0.013 0.000 1.150 445 W HN 0.550 nan 8.180 nan 0.000 0.494 446 A N -1.375 121.737 122.820 0.487 0.000 2.019 446 A HA -0.194 4.132 4.320 0.009 0.000 0.219 446 A C 1.428 179.070 177.584 0.096 0.000 1.164 446 A CA 1.650 53.890 52.037 0.338 0.000 0.644 446 A CB -1.203 18.028 19.000 0.386 0.000 0.805 446 A HN 0.538 nan 8.150 nan 0.000 0.449 447 W N -1.086 120.175 121.300 -0.066 0.000 2.762 447 W HA 0.230 4.896 4.660 0.010 0.000 0.265 447 W C 1.816 178.210 176.519 -0.207 0.000 1.263 447 W CA -0.258 57.021 57.345 -0.111 0.000 1.411 447 W CB -0.076 29.341 29.460 -0.070 0.000 1.065 447 W HN 0.118 nan 8.180 nan 0.000 0.609 448 I N -0.043 120.475 120.570 -0.087 0.000 2.286 448 I HA -0.081 4.094 4.170 0.009 0.000 0.245 448 I C 0.709 176.619 176.117 -0.344 0.000 1.104 448 I CA 0.822 61.937 61.300 -0.308 0.000 1.397 448 I CB -1.492 36.258 38.000 -0.416 0.000 1.072 448 I HN -0.414 nan 8.210 nan 0.000 0.417 449 V N 4.839 124.466 119.914 -0.478 0.000 2.529 449 V HA 0.068 4.193 4.120 0.009 0.000 0.292 449 V C -1.708 174.200 176.094 -0.310 0.000 1.028 449 V CA -1.035 60.975 62.300 -0.482 0.000 1.074 449 V CB 0.101 31.396 31.823 -0.880 0.000 0.958 449 V HN 0.189 nan 8.190 nan 0.000 0.481 450 P HA 0.138 nan 4.420 nan 0.000 0.269 450 P C -1.997 175.159 177.300 -0.240 0.000 1.215 450 P CA -1.369 61.594 63.100 -0.227 0.000 0.780 450 P CB 0.243 31.809 31.700 -0.224 0.000 0.898 451 P HA -0.032 nan 4.420 nan 0.000 0.225 451 P C 0.533 177.708 177.300 -0.207 0.000 1.148 451 P CA 1.252 64.221 63.100 -0.218 0.000 0.779 451 P CB 0.016 31.585 31.700 -0.218 0.000 0.780 452 I N -6.591 113.814 120.570 -0.275 0.000 2.828 452 I HA 0.469 4.645 4.170 0.009 0.000 0.302 452 I C -0.056 175.921 176.117 -0.234 0.000 1.101 452 I CA -1.221 59.933 61.300 -0.243 0.000 1.031 452 I CB 2.004 39.843 38.000 -0.268 0.000 1.231 452 I HN -0.387 nan 8.210 nan 0.000 0.427 453 S N 2.340 117.964 115.700 -0.128 0.000 3.614 453 S HA -0.191 4.284 4.470 0.009 0.000 0.360 453 S C 1.368 175.918 174.600 -0.084 0.000 1.023 453 S CA 0.757 58.922 58.200 -0.059 0.000 1.114 453 S CB -1.691 61.553 63.200 0.073 0.000 0.907 453 S HN 1.262 nan 8.310 nan 0.000 0.470 454 G N 2.315 111.033 108.800 -0.137 0.000 2.553 454 G HA2 -0.298 3.667 3.960 0.009 0.000 0.218 454 G HA3 -0.298 3.667 3.960 0.009 0.000 0.218 454 G C 1.459 176.186 174.900 -0.289 0.000 1.195 454 G CA 1.436 46.456 45.100 -0.133 0.000 0.779 454 G HN 1.279 nan 8.290 nan 0.000 0.577 455 S N 0.271 115.528 115.700 -0.739 0.000 2.547 455 S HA 0.152 4.627 4.470 0.009 0.000 0.235 455 S C 2.055 176.574 174.600 -0.135 0.000 0.980 455 S CA 0.626 58.267 58.200 -0.932 0.000 0.941 455 S CB -0.214 62.316 63.200 -1.117 0.000 0.763 455 S HN 0.325 nan 8.310 nan 0.000 0.532 456 L N 1.812 123.013 121.223 -0.037 0.000 2.558 456 L HA 0.163 4.509 4.340 0.009 0.000 0.225 456 L C 1.161 178.154 176.870 0.204 0.000 1.128 456 L CA 0.405 55.316 54.840 0.117 0.000 0.868 456 L CB -0.764 41.394 42.059 0.165 0.000 1.006 456 L HN 0.456 nan 8.230 nan 0.000 0.454 457 T N -4.142 110.514 114.554 0.170 0.000 2.895 457 T HA 0.313 4.668 4.350 0.009 0.000 0.283 457 T C -1.667 173.187 174.700 0.257 0.000 1.014 457 T CA -2.043 60.175 62.100 0.196 0.000 1.037 457 T CB 1.902 70.835 68.868 0.108 0.000 1.006 457 T HN -0.198 nan 8.240 nan 0.000 0.468 458 P HA -0.116 nan 4.420 nan 0.000 0.218 458 P C 1.843 179.335 177.300 0.319 0.000 1.149 458 P CA 1.184 64.475 63.100 0.320 0.000 0.817 458 P CB -0.353 31.484 31.700 0.228 0.000 0.785 459 V N -3.521 116.529 119.914 0.226 0.000 2.594 459 V HA -0.209 3.916 4.120 0.009 0.000 0.253 459 V C 2.363 178.538 176.094 0.135 0.000 1.069 459 V CA 1.369 63.775 62.300 0.178 0.000 1.082 459 V CB -2.263 29.604 31.823 0.072 0.000 0.680 459 V HN -0.111 nan 8.190 nan 0.000 0.469 460 F N 1.850 121.748 119.950 -0.087 0.000 2.161 460 F HA -0.143 4.389 4.527 0.009 0.000 0.300 460 F C 2.404 178.268 175.800 0.108 0.000 1.089 460 F CA 2.173 60.116 58.000 -0.096 0.000 1.282 460 F CB -0.267 38.550 39.000 -0.305 0.000 1.010 460 F HN 0.301 nan 8.300 nan 0.000 0.485 461 H N -1.038 118.362 119.070 0.551 0.000 2.539 461 H HA 0.122 4.683 4.556 0.009 0.000 0.269 461 H C 0.272 175.861 175.328 0.436 0.000 0.980 461 H CA 0.197 56.534 56.048 0.482 0.000 1.152 461 H CB -0.173 29.852 29.762 0.438 0.000 1.407 461 H HN 0.251 nan 8.280 nan 0.000 0.564 462 Q N 2.042 122.113 119.800 0.450 0.000 2.340 462 Q HA 0.161 4.507 4.340 0.009 0.000 0.259 462 Q C -0.573 175.653 176.000 0.377 0.000 0.964 462 Q CA -0.412 55.608 55.803 0.360 0.000 0.900 462 Q CB 0.775 29.690 28.738 0.296 0.000 1.228 462 Q HN 0.229 nan 8.270 nan 0.000 0.449 463 E N 3.470 123.840 120.200 0.282 0.000 2.398 463 E HA 0.267 4.622 4.350 0.009 0.000 0.263 463 E C -0.427 176.298 176.600 0.207 0.000 1.046 463 E CA 0.300 56.821 56.400 0.202 0.000 0.908 463 E CB 0.823 30.617 29.700 0.157 0.000 0.963 463 E HN 0.606 nan 8.360 nan 0.000 0.431 464 M N 1.050 120.772 119.600 0.203 0.000 2.593 464 M HA 0.411 4.897 4.480 0.009 0.000 0.290 464 M C -1.248 175.161 176.300 0.181 0.000 1.244 464 M CA -1.059 54.374 55.300 0.221 0.000 0.857 464 M CB 2.398 35.184 32.600 0.311 0.000 1.738 464 M HN 0.146 nan 8.290 nan 0.000 0.461 465 V N 1.223 121.261 119.914 0.207 0.000 2.409 465 V HA 0.398 4.524 4.120 0.009 0.000 0.291 465 V C -0.691 175.566 176.094 0.271 0.000 1.020 465 V CA -0.752 61.703 62.300 0.258 0.000 0.848 465 V CB 1.534 33.554 31.823 0.328 0.000 0.990 465 V HN 0.873 nan 8.190 nan 0.000 0.430 466 N N 3.944 122.784 118.700 0.234 0.000 2.408 466 N HA 0.652 5.398 4.740 0.009 0.000 0.280 466 N C -1.558 174.100 175.510 0.246 0.000 1.002 466 N CA -0.356 52.768 53.050 0.123 0.000 0.907 466 N CB 1.502 40.047 38.487 0.098 0.000 1.161 466 N HN 0.743 nan 8.380 nan 0.000 0.488 467 Y N 1.062 121.412 120.300 0.084 0.000 2.656 467 Y HA 0.455 5.009 4.550 0.007 0.000 0.334 467 Y C -1.846 174.136 175.900 0.136 0.000 1.179 467 Y CA -1.439 56.726 58.100 0.109 0.000 1.050 467 Y CB 0.656 39.171 38.460 0.092 0.000 1.308 467 Y HN 0.303 nan 8.280 nan 0.000 0.456 468 F N 3.351 123.404 119.950 0.172 0.000 2.415 468 F HA 0.777 5.310 4.527 0.011 0.000 0.348 468 F C -1.482 174.391 175.800 0.122 0.000 1.119 468 F CA -0.720 57.326 58.000 0.077 0.000 1.069 468 F CB 0.599 39.633 39.000 0.057 0.000 1.124 468 F HN 0.505 nan 8.300 nan 0.000 0.472 469 L N 4.853 125.682 121.223 -0.656 0.000 2.341 469 L HA 0.548 4.893 4.340 0.009 0.000 0.267 469 L C -0.493 175.822 176.870 -0.925 0.000 1.009 469 L CA -1.004 53.530 54.840 -0.510 0.000 0.819 469 L CB 2.109 44.033 42.059 -0.223 0.000 1.323 469 L HN 0.580 nan 8.230 nan 0.000 0.425 470 S N 1.420 116.833 115.700 -0.479 0.000 2.536 470 S HA 0.645 5.120 4.470 0.009 0.000 0.298 470 S C -2.626 171.909 174.600 -0.108 0.000 1.083 470 S CA -1.493 56.523 58.200 -0.307 0.000 0.995 470 S CB 1.966 65.150 63.200 -0.027 0.000 1.058 470 S HN 0.223 nan 8.310 nan 0.000 0.488 471 P HA 0.341 nan 4.420 nan 0.000 0.267 471 P C -1.283 175.831 177.300 -0.310 0.000 1.201 471 P CA 0.138 63.125 63.100 -0.189 0.000 0.775 471 P CB 0.486 32.062 31.700 -0.207 0.000 0.854 472 A N 1.890 124.524 122.820 -0.310 0.000 2.612 472 A HA 0.681 5.006 4.320 0.009 0.000 0.293 472 A C -1.632 175.768 177.584 -0.307 0.000 1.075 472 A CA -0.499 51.359 52.037 -0.297 0.000 0.680 472 A CB 0.813 19.674 19.000 -0.231 0.000 1.279 472 A HN 0.329 nan 8.150 nan 0.000 0.411 473 F N 0.931 120.831 119.950 -0.084 0.000 2.415 473 F HA 0.660 5.193 4.527 0.010 0.000 0.348 473 F C 0.927 176.697 175.800 -0.051 0.000 1.119 473 F CA 0.120 58.076 58.000 -0.074 0.000 1.069 473 F CB 1.779 40.673 39.000 -0.177 0.000 1.124 473 F HN 0.541 nan 8.300 nan 0.000 0.472 474 R N 1.990 122.587 120.500 0.163 0.000 2.854 474 R HA 0.450 4.796 4.340 0.009 0.000 0.271 474 R C -1.408 174.949 176.300 0.094 0.000 0.994 474 R CA -1.115 55.043 56.100 0.097 0.000 0.945 474 R CB 1.900 32.283 30.300 0.139 0.000 1.194 474 R HN 0.550 nan 8.270 nan 0.000 0.476 475 Y N 1.257 121.655 120.300 0.165 0.000 2.301 475 Y HA 0.138 4.694 4.550 0.010 0.000 0.328 475 Y C 0.612 176.554 175.900 0.070 0.000 1.242 475 Y CA 0.120 58.315 58.100 0.159 0.000 1.323 475 Y CB 1.199 39.819 38.460 0.267 0.000 1.266 475 Y HN 0.446 nan 8.280 nan 0.000 0.527 476 Q N 2.140 122.058 119.800 0.195 0.000 2.462 476 Q HA 0.546 4.891 4.340 0.009 0.000 0.285 476 Q C -3.062 172.883 176.000 -0.091 0.000 1.035 476 Q CA -2.359 53.467 55.803 0.038 0.000 0.799 476 Q CB 1.985 30.742 28.738 0.033 0.000 1.452 476 Q HN 0.320 nan 8.270 nan 0.000 0.404 477 P HA 0.091 nan 4.420 nan 0.000 0.271 477 P C -0.783 176.277 177.300 -0.400 0.000 1.218 477 P CA -0.083 62.846 63.100 -0.285 0.000 0.780 477 P CB 0.496 32.048 31.700 -0.247 0.000 0.901 478 D N 3.268 123.291 120.400 -0.628 0.000 2.443 478 D HA -0.006 4.640 4.640 0.009 0.000 0.239 478 D C -1.003 174.699 176.300 -0.997 0.000 1.136 478 D CA -0.925 52.455 54.000 -1.034 0.000 0.879 478 D CB 0.384 40.086 40.800 -1.830 0.000 1.195 478 D HN 0.302 nan 8.370 nan 0.000 0.443 479 P HA -0.129 nan 4.420 nan 0.000 0.223 479 P C 1.033 177.962 177.300 -0.617 0.000 1.144 479 P CA 1.120 63.808 63.100 -0.686 0.000 0.783 479 P CB -0.068 31.170 31.700 -0.771 0.000 0.771 480 W N -0.270 120.599 121.300 -0.718 0.000 3.107 480 W HA 0.397 5.063 4.660 0.009 0.000 0.293 480 W C 0.548 176.945 176.519 -0.203 0.000 1.239 480 W CA -0.371 56.708 57.345 -0.443 0.000 1.653 480 W CB -0.490 28.709 29.460 -0.436 0.000 1.068 480 W HN -0.285 nan 8.180 nan 0.000 0.615 481 K N 0.000 120.059 120.400 -0.569 0.000 2.780 481 K HA 0.000 4.325 4.320 0.009 0.000 0.191 481 K CA 0.000 56.076 56.287 -0.351 0.000 0.838 481 K CB 0.000 32.208 32.500 -0.486 0.000 1.064 481 K HN 0.000 nan 8.250 nan 0.000 0.543