REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1m9m_1_A DATA FIRST_RESID 67 DATA SEQUENCE KFPRVKNWEV GSITYDTLSA QAQQDGPCTP RRCLGSLVFX XXXXXXXXXX DATA SEQUENCE XXXPEQLLSQ ARDFINQYYS SIKRSGSQAH EQRLQEVEAE VAATGTYQLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCRSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRCP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEPPELFLLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFPAAPFSGW YMSTEIGTRN DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINVAV LHSYQLAKVT DATA SEQUENCE IVDHHAATAS FMKHLENEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YFLSPAFRYQ PDPW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 67 K HA 0.000 nan 4.320 nan 0.000 0.191 67 K C 0.000 176.379 176.600 -0.368 0.000 0.988 67 K CA 0.000 56.038 56.287 -0.414 0.000 0.838 67 K CB 0.000 32.109 32.500 -0.651 0.000 1.064 68 F N 2.333 122.306 119.950 0.038 0.000 2.402 68 F HA 0.477 5.005 4.527 0.002 0.000 0.355 68 F C -2.352 173.537 175.800 0.149 0.000 1.123 68 F CA -2.426 55.620 58.000 0.077 0.000 1.021 68 F CB 2.082 41.136 39.000 0.089 0.000 1.160 68 F HN -0.147 nan 8.300 nan 0.000 0.451 69 P HA 0.030 nan 4.420 nan 0.000 0.267 69 P C -0.496 176.867 177.300 0.105 0.000 1.209 69 P CA -0.235 62.961 63.100 0.160 0.000 0.763 69 P CB 0.573 32.338 31.700 0.108 0.000 0.816 70 R N 3.140 123.641 120.500 0.002 0.000 2.298 70 R HA 0.315 4.656 4.340 0.002 0.000 0.310 70 R C -1.134 175.034 176.300 -0.220 0.000 1.068 70 R CA -0.357 55.535 56.100 -0.347 0.000 0.957 70 R CB 0.371 30.498 30.300 -0.288 0.000 1.003 70 R HN 0.236 nan 8.270 nan 0.000 0.454 71 V N 5.590 125.338 119.914 -0.277 0.000 2.384 71 V HA 0.314 4.435 4.120 0.002 0.000 0.287 71 V C -0.128 175.863 176.094 -0.172 0.000 1.020 71 V CA -0.659 61.564 62.300 -0.129 0.000 0.850 71 V CB 1.389 33.180 31.823 -0.054 0.000 0.987 71 V HN 0.714 nan 8.190 nan 0.000 0.436 72 K N 4.034 124.349 120.400 -0.141 0.000 2.203 72 K HA 0.441 4.762 4.320 0.002 0.000 0.251 72 K C -0.583 175.887 176.600 -0.217 0.000 0.944 72 K CA -0.728 55.393 56.287 -0.277 0.000 0.829 72 K CB 1.531 33.717 32.500 -0.524 0.000 1.125 72 K HN 0.702 nan 8.250 nan 0.000 0.430 73 N N 3.684 122.238 118.700 -0.242 0.000 2.424 73 N HA 0.116 4.857 4.740 0.002 0.000 0.271 73 N C -0.374 175.034 175.510 -0.169 0.000 0.985 73 N CA -0.375 52.639 53.050 -0.059 0.000 0.921 73 N CB 0.575 39.067 38.487 0.009 0.000 1.149 73 N HN 0.676 nan 8.380 nan 0.000 0.492 74 W N 2.088 123.463 121.300 0.124 0.000 2.905 74 W HA 0.152 4.813 4.660 0.002 0.000 0.251 74 W C 2.055 178.624 176.519 0.083 0.000 1.305 74 W CA -0.173 57.238 57.345 0.110 0.000 1.465 74 W CB 0.349 29.892 29.460 0.139 0.000 1.122 74 W HN 0.668 nan 8.180 nan 0.000 0.659 75 E N 0.635 120.970 120.200 0.224 0.000 2.060 75 E HA -0.150 4.201 4.350 0.002 0.000 0.189 75 E C 1.981 178.606 176.600 0.041 0.000 0.974 75 E CA 1.855 58.295 56.400 0.067 0.000 0.808 75 E CB 0.026 29.740 29.700 0.024 0.000 0.768 75 E HN 0.178 nan 8.360 nan 0.000 0.453 76 V N -3.782 116.150 119.914 0.031 0.000 3.431 76 V HA 0.449 4.570 4.120 0.002 0.000 0.253 76 V C 1.433 177.506 176.094 -0.036 0.000 1.184 76 V CA 0.739 63.040 62.300 0.001 0.000 1.104 76 V CB 0.460 32.285 31.823 0.004 0.000 0.799 76 V HN 0.385 nan 8.190 nan 0.000 0.462 77 G N 1.387 110.135 108.800 -0.087 0.000 2.175 77 G HA2 -0.257 3.704 3.960 0.002 0.000 0.244 77 G HA3 -0.257 3.704 3.960 0.002 0.000 0.244 77 G C 0.385 175.178 174.900 -0.179 0.000 0.982 77 G CA 0.458 45.456 45.100 -0.171 0.000 0.641 77 G HN 1.399 nan 8.290 nan 0.000 0.527 78 S N 0.589 116.213 115.700 -0.125 0.000 2.568 78 S HA 0.648 5.119 4.470 0.002 0.000 0.282 78 S C 0.265 174.775 174.600 -0.151 0.000 1.338 78 S CA -0.234 57.903 58.200 -0.106 0.000 1.045 78 S CB 1.571 64.734 63.200 -0.062 0.000 0.873 78 S HN 0.545 nan 8.310 nan 0.000 0.516 79 I N 2.423 122.914 120.570 -0.132 0.000 2.569 79 I HA 0.568 4.739 4.170 0.002 0.000 0.296 79 I C 0.393 176.420 176.117 -0.151 0.000 1.028 79 I CA -0.302 60.887 61.300 -0.185 0.000 1.082 79 I CB 1.524 39.414 38.000 -0.184 0.000 1.264 79 I HN 1.040 nan 8.210 nan 0.000 0.429 80 T N 1.737 116.148 114.554 -0.240 0.000 2.841 80 T HA 0.705 5.056 4.350 0.002 0.000 0.296 80 T C -1.375 173.123 174.700 -0.337 0.000 1.166 80 T CA -0.718 61.293 62.100 -0.147 0.000 1.007 80 T CB 1.991 70.816 68.868 -0.072 0.000 1.253 80 T HN 0.264 nan 8.240 nan 0.000 0.511 81 Y N 0.166 120.448 120.300 -0.031 0.000 2.338 81 Y HA 0.424 4.975 4.550 0.002 0.000 0.333 81 Y C -0.118 175.741 175.900 -0.068 0.000 0.968 81 Y CA -0.996 57.093 58.100 -0.018 0.000 1.123 81 Y CB 1.714 40.171 38.460 -0.006 0.000 1.165 81 Y HN 0.711 nan 8.280 nan 0.000 0.452 82 D N 2.488 122.936 120.400 0.079 0.000 2.374 82 D HA 0.040 4.681 4.640 0.002 0.000 0.240 82 D C 0.924 177.183 176.300 -0.068 0.000 1.229 82 D CA 0.277 54.286 54.000 0.015 0.000 0.895 82 D CB 1.044 41.883 40.800 0.065 0.000 1.046 82 D HN 0.803 nan 8.370 nan 0.000 0.498 83 T N 0.971 115.363 114.554 -0.270 0.000 3.057 83 T HA -0.085 4.266 4.350 0.002 0.000 0.254 83 T C 1.858 176.416 174.700 -0.237 0.000 1.094 83 T CA -0.147 61.608 62.100 -0.574 0.000 1.088 83 T CB 0.114 68.461 68.868 -0.869 0.000 0.934 83 T HN 0.252 nan 8.240 nan 0.000 0.497 84 L N 2.971 124.099 121.223 -0.157 0.000 2.093 84 L HA 0.039 4.380 4.340 0.002 0.000 0.208 84 L C 2.636 179.352 176.870 -0.257 0.000 1.085 84 L CA 1.936 56.716 54.840 -0.101 0.000 0.755 84 L CB -0.951 41.123 42.059 0.025 0.000 0.904 84 L HN 0.476 nan 8.230 nan 0.000 0.435 85 S N -0.349 115.009 115.700 -0.570 0.000 2.400 85 S HA -0.199 4.272 4.470 0.002 0.000 0.232 85 S C 2.093 176.442 174.600 -0.418 0.000 1.025 85 S CA 0.913 58.446 58.200 -1.111 0.000 0.993 85 S CB -1.133 61.532 63.200 -0.890 0.000 0.808 85 S HN 0.502 nan 8.310 nan 0.000 0.478 86 A N 1.045 123.790 122.820 -0.124 0.000 2.178 86 A HA -0.032 4.289 4.320 0.002 0.000 0.218 86 A C 1.991 179.579 177.584 0.007 0.000 1.157 86 A CA 1.113 53.163 52.037 0.023 0.000 0.689 86 A CB -0.465 18.679 19.000 0.240 0.000 0.787 86 A HN 0.739 nan 8.150 nan 0.000 0.465 87 Q N -0.526 119.256 119.800 -0.030 0.000 2.172 87 Q HA 0.399 4.740 4.340 0.002 0.000 0.217 87 Q C 0.222 176.248 176.000 0.043 0.000 0.832 87 Q CA -0.051 55.762 55.803 0.016 0.000 1.010 87 Q CB 0.454 29.206 28.738 0.023 0.000 1.133 87 Q HN 0.555 nan 8.270 nan 0.000 0.489 88 A N 0.986 123.827 122.820 0.034 0.000 2.545 88 A HA -0.039 4.282 4.320 0.002 0.000 0.253 88 A C 0.784 178.475 177.584 0.178 0.000 1.074 88 A CA 0.007 52.135 52.037 0.151 0.000 0.760 88 A CB 0.458 19.572 19.000 0.189 0.000 1.005 88 A HN 0.239 nan 8.150 nan 0.000 0.506 89 Q N 1.342 121.276 119.800 0.224 0.000 1.891 89 Q HA -0.153 4.188 4.340 0.002 0.000 0.214 89 Q C 1.074 177.245 176.000 0.285 0.000 0.995 89 Q CA 1.922 57.881 55.803 0.261 0.000 0.866 89 Q CB -0.194 28.732 28.738 0.313 0.000 0.931 89 Q HN 0.902 nan 8.270 nan 0.000 0.422 90 Q N 0.123 120.188 119.800 0.441 0.000 2.222 90 Q HA 0.237 4.577 4.340 0.002 0.000 0.211 90 Q C -0.964 175.100 176.000 0.108 0.000 1.013 90 Q CA -0.582 55.296 55.803 0.125 0.000 0.993 90 Q CB 0.701 29.262 28.738 -0.296 0.000 1.151 90 Q HN 0.151 nan 8.270 nan 0.000 0.544 91 D N -0.126 120.279 120.400 0.009 0.000 2.217 91 D HA 0.371 5.012 4.640 0.002 0.000 0.243 91 D C -0.206 176.099 176.300 0.009 0.000 1.054 91 D CA -0.162 53.858 54.000 0.034 0.000 0.838 91 D CB 1.555 42.370 40.800 0.024 0.000 1.162 91 D HN 0.608 nan 8.370 nan 0.000 0.472 92 G N 1.243 110.076 108.800 0.055 0.000 2.516 92 G HA2 0.282 4.243 3.960 0.002 0.000 0.276 92 G HA3 0.282 4.243 3.960 0.002 0.000 0.276 92 G C -1.155 173.769 174.900 0.039 0.000 1.390 92 G CA -0.557 44.574 45.100 0.053 0.000 1.050 92 G HN 0.387 nan 8.290 nan 0.000 0.519 93 P HA 0.131 nan 4.420 nan 0.000 0.239 93 P C 0.331 177.656 177.300 0.041 0.000 1.188 93 P CA -0.001 63.124 63.100 0.042 0.000 0.794 93 P CB 0.151 31.882 31.700 0.052 0.000 0.937 94 C N 1.291 120.620 119.300 0.049 0.000 2.604 94 C HA 0.516 4.977 4.460 0.002 0.000 0.396 94 C C 1.121 176.133 174.990 0.036 0.000 1.282 94 C CA 0.188 59.232 59.018 0.044 0.000 2.292 94 C CB 0.405 28.176 27.740 0.052 0.000 2.633 94 C HN 0.427 nan 8.230 nan 0.000 0.620 95 T N -0.960 113.612 114.554 0.029 0.000 2.864 95 T HA 0.423 4.774 4.350 0.002 0.000 0.299 95 T C -2.461 172.251 174.700 0.020 0.000 1.166 95 T CA -1.173 60.940 62.100 0.023 0.000 1.007 95 T CB 1.449 70.328 68.868 0.018 0.000 1.219 95 T HN 0.263 nan 8.240 nan 0.000 0.506 96 P HA 0.052 nan 4.420 nan 0.000 0.221 96 P C 1.806 179.112 177.300 0.010 0.000 1.145 96 P CA 1.299 64.407 63.100 0.013 0.000 0.795 96 P CB -0.048 31.658 31.700 0.010 0.000 0.775 97 R N 0.290 120.796 120.500 0.010 0.000 2.093 97 R HA 0.052 4.393 4.340 0.002 0.000 0.224 97 R C 1.401 177.706 176.300 0.009 0.000 1.101 97 R CA 1.186 57.291 56.100 0.008 0.000 0.979 97 R CB -0.810 29.495 30.300 0.008 0.000 0.877 97 R HN 0.268 nan 8.270 nan 0.000 0.441 98 R N -1.207 119.300 120.500 0.012 0.000 2.629 98 R HA 0.329 4.670 4.340 0.002 0.000 0.266 98 R C -1.667 174.643 176.300 0.018 0.000 1.051 98 R CA -0.415 55.692 56.100 0.012 0.000 0.895 98 R CB 0.026 30.334 30.300 0.012 0.000 1.246 98 R HN 0.210 nan 8.270 nan 0.000 0.459 99 C N 3.820 123.130 119.300 0.017 0.000 2.330 99 C HA 0.608 5.069 4.460 0.002 0.000 0.344 99 C C 0.636 175.644 174.990 0.030 0.000 1.273 99 C CA -0.680 58.352 59.018 0.024 0.000 1.879 99 C CB -0.606 27.144 27.740 0.017 0.000 2.376 99 C HN 0.770 nan 8.230 nan 0.000 0.534 100 L N 5.857 127.105 121.223 0.041 0.000 3.218 100 L HA 0.294 4.635 4.340 0.002 0.000 0.279 100 L C 1.941 178.851 176.870 0.066 0.000 1.287 100 L CA 0.167 55.036 54.840 0.049 0.000 1.024 100 L CB -0.063 42.024 42.059 0.048 0.000 1.409 100 L HN 1.036 nan 8.230 nan 0.000 0.580 101 G N 0.425 109.267 108.800 0.070 0.000 2.448 101 G HA2 -0.269 3.691 3.960 0.002 0.000 0.219 101 G HA3 -0.269 3.691 3.960 0.002 0.000 0.219 101 G C 1.614 176.592 174.900 0.131 0.000 1.127 101 G CA 1.190 46.348 45.100 0.097 0.000 0.766 101 G HN 0.521 nan 8.290 nan 0.000 0.552 102 S N -0.470 115.297 115.700 0.113 0.000 2.561 102 S HA 0.251 4.722 4.470 0.002 0.000 0.225 102 S C 0.761 175.439 174.600 0.130 0.000 0.977 102 S CA -0.331 57.948 58.200 0.132 0.000 0.926 102 S CB -0.084 63.167 63.200 0.085 0.000 0.769 102 S HN -0.001 nan 8.310 nan 0.000 0.533 103 L N 2.445 123.730 121.223 0.102 0.000 2.410 103 L HA 0.202 4.543 4.340 0.002 0.000 0.273 103 L C 1.434 178.347 176.870 0.073 0.000 1.144 103 L CA 0.191 55.077 54.840 0.077 0.000 0.863 103 L CB 0.580 42.680 42.059 0.069 0.000 1.140 103 L HN -0.016 nan 8.230 nan 0.000 0.463 104 V N 3.591 123.496 119.914 -0.014 0.000 2.261 104 V HA -0.192 3.929 4.120 0.002 0.000 0.246 104 V C 0.892 176.743 176.094 -0.404 0.000 1.047 104 V CA 1.564 63.740 62.300 -0.206 0.000 1.015 104 V CB -0.451 31.062 31.823 -0.518 0.000 0.642 104 V HN 0.483 nan 8.190 nan 0.000 0.446 121 E N 0.455 120.669 120.200 0.023 0.000 2.153 121 E HA -0.205 4.145 4.350 0.002 0.000 0.194 121 E C 1.970 178.589 176.600 0.031 0.000 0.988 121 E CA 2.303 58.717 56.400 0.023 0.000 0.811 121 E CB -0.537 29.174 29.700 0.018 0.000 0.746 121 E HN 0.552 nan 8.360 nan 0.000 0.466 122 Q N -0.487 119.332 119.800 0.033 0.000 2.079 122 Q HA -0.025 4.316 4.340 0.002 0.000 0.200 122 Q C 2.116 178.150 176.000 0.056 0.000 0.974 122 Q CA 1.606 57.434 55.803 0.041 0.000 0.840 122 Q CB -0.364 28.394 28.738 0.033 0.000 0.898 122 Q HN 0.525 nan 8.270 nan 0.000 0.430 123 L N -0.195 121.063 121.223 0.059 0.000 2.017 123 L HA -0.089 4.252 4.340 0.002 0.000 0.208 123 L C 2.004 178.927 176.870 0.088 0.000 1.073 123 L CA 1.727 56.618 54.840 0.086 0.000 0.745 123 L CB -0.784 41.331 42.059 0.093 0.000 0.894 123 L HN 0.401 nan 8.230 nan 0.000 0.432 124 L N -1.007 120.248 121.223 0.053 0.000 2.042 124 L HA -0.250 4.091 4.340 0.002 0.000 0.210 124 L C 2.745 179.638 176.870 0.039 0.000 1.076 124 L CA 1.674 56.527 54.840 0.022 0.000 0.749 124 L CB -0.826 41.239 42.059 0.008 0.000 0.893 124 L HN 0.440 nan 8.230 nan 0.000 0.432 125 S N -0.584 115.147 115.700 0.052 0.000 2.359 125 S HA -0.267 4.204 4.470 0.002 0.000 0.224 125 S C 1.945 176.602 174.600 0.095 0.000 1.035 125 S CA 1.666 59.905 58.200 0.064 0.000 1.018 125 S CB -0.089 63.147 63.200 0.060 0.000 0.876 125 S HN 0.452 nan 8.310 nan 0.000 0.448 126 Q N 0.208 120.075 119.800 0.112 0.000 2.119 126 Q HA 0.017 4.358 4.340 0.002 0.000 0.201 126 Q C 2.553 178.675 176.000 0.203 0.000 0.972 126 Q CA 1.342 57.236 55.803 0.151 0.000 0.847 126 Q CB -0.381 28.443 28.738 0.142 0.000 0.903 126 Q HN 0.689 nan 8.270 nan 0.000 0.433 127 A N 1.434 124.361 122.820 0.179 0.000 1.877 127 A HA -0.208 4.113 4.320 0.002 0.000 0.216 127 A C 2.019 179.709 177.584 0.177 0.000 1.186 127 A CA 1.382 53.532 52.037 0.188 0.000 0.620 127 A CB -0.417 18.542 19.000 -0.067 0.000 0.822 127 A HN 0.205 nan 8.150 nan 0.000 0.443 128 R N -0.638 119.924 120.500 0.102 0.000 2.081 128 R HA -0.167 4.174 4.340 0.002 0.000 0.235 128 R C 2.036 178.428 176.300 0.153 0.000 1.131 128 R CA 1.665 57.828 56.100 0.104 0.000 0.960 128 R CB -0.483 29.852 30.300 0.059 0.000 0.856 128 R HN 0.744 nan 8.270 nan 0.000 0.436 129 D N 0.082 120.580 120.400 0.163 0.000 2.117 129 D HA -0.206 4.435 4.640 0.002 0.000 0.197 129 D C 1.658 178.085 176.300 0.211 0.000 0.987 129 D CA 0.935 55.035 54.000 0.168 0.000 0.829 129 D CB -0.055 40.840 40.800 0.157 0.000 0.961 129 D HN 0.146 nan 8.370 nan 0.000 0.460 130 F N 0.788 120.830 119.950 0.154 0.000 2.134 130 F HA -0.077 4.451 4.527 0.002 0.000 0.299 130 F C 1.905 177.848 175.800 0.238 0.000 1.097 130 F CA 1.012 59.132 58.000 0.200 0.000 1.264 130 F CB -0.211 38.910 39.000 0.202 0.000 1.001 130 F HN -0.006 nan 8.300 nan 0.000 0.479 131 I N 0.928 121.527 120.570 0.049 0.000 2.286 131 I HA -0.297 3.874 4.170 0.002 0.000 0.248 131 I C 1.958 178.100 176.117 0.042 0.000 1.115 131 I CA 1.180 62.503 61.300 0.038 0.000 1.392 131 I CB -1.647 36.492 38.000 0.232 0.000 1.065 131 I HN 0.224 nan 8.210 nan 0.000 0.418 132 N N 0.941 119.703 118.700 0.104 0.000 2.120 132 N HA -0.189 4.552 4.740 0.002 0.000 0.188 132 N C 1.841 177.313 175.510 -0.063 0.000 1.024 132 N CA 1.115 54.215 53.050 0.084 0.000 0.852 132 N CB -0.321 38.259 38.487 0.156 0.000 1.003 132 N HN 0.500 nan 8.380 nan 0.000 0.424 133 Q N -0.663 119.105 119.800 -0.054 0.000 2.084 133 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 133 Q C 1.811 177.629 176.000 -0.304 0.000 0.978 133 Q CA 1.233 57.018 55.803 -0.031 0.000 0.844 133 Q CB -0.276 28.565 28.738 0.171 0.000 0.898 133 Q HN 0.521 nan 8.270 nan 0.000 0.426 134 Y N -0.012 119.856 120.300 -0.721 0.000 2.114 134 Y HA -0.329 4.222 4.550 0.002 0.000 0.284 134 Y C 1.848 177.199 175.900 -0.916 0.000 1.143 134 Y CA 1.709 59.068 58.100 -1.234 0.000 1.135 134 Y CB -0.292 37.517 38.460 -1.085 0.000 0.980 134 Y HN 0.061 nan 8.280 nan 0.000 0.499 135 Y N -0.721 119.148 120.300 -0.719 0.000 2.274 135 Y HA -0.241 4.310 4.550 0.002 0.000 0.290 135 Y C 3.044 178.615 175.900 -0.547 0.000 1.145 135 Y CA 1.619 59.286 58.100 -0.721 0.000 1.203 135 Y CB -0.576 37.367 38.460 -0.862 0.000 0.984 135 Y HN 0.218 nan 8.280 nan 0.000 0.533 136 S N -0.578 114.929 115.700 -0.321 0.000 2.383 136 S HA -0.189 4.282 4.470 0.002 0.000 0.227 136 S C 2.334 176.790 174.600 -0.240 0.000 1.026 136 S CA 1.362 59.443 58.200 -0.198 0.000 0.981 136 S CB -0.615 62.519 63.200 -0.110 0.000 0.818 136 S HN 0.579 nan 8.310 nan 0.000 0.472 137 S N 1.997 117.466 115.700 -0.385 0.000 2.402 137 S HA -0.041 4.430 4.470 0.002 0.000 0.229 137 S C 1.655 176.047 174.600 -0.347 0.000 1.021 137 S CA 1.041 59.041 58.200 -0.333 0.000 0.974 137 S CB -0.940 61.968 63.200 -0.486 0.000 0.800 137 S HN 0.810 nan 8.310 nan 0.000 0.484 138 I N -2.183 118.084 120.570 -0.504 0.000 3.855 138 I HA 0.418 4.589 4.170 0.002 0.000 0.327 138 I C -0.180 175.796 176.117 -0.236 0.000 1.359 138 I CA -0.643 60.420 61.300 -0.394 0.000 1.142 138 I CB -0.655 37.009 38.000 -0.560 0.000 1.041 138 I HN 0.006 nan 8.210 nan 0.000 0.403 139 K N 1.954 122.241 120.400 -0.187 0.000 3.148 139 K HA -0.143 4.178 4.320 0.002 0.000 0.267 139 K C -0.051 176.505 176.600 -0.073 0.000 0.996 139 K CA 0.332 56.555 56.287 -0.107 0.000 0.737 139 K CB -1.043 31.409 32.500 -0.080 0.000 1.308 139 K HN 0.493 nan 8.250 nan 0.000 0.470 140 R N -0.328 120.134 120.500 -0.063 0.000 2.582 140 R HA 0.040 4.381 4.340 0.002 0.000 0.453 140 R C -0.309 176.022 176.300 0.053 0.000 0.969 140 R CA 0.108 56.218 56.100 0.015 0.000 1.113 140 R CB 0.842 31.186 30.300 0.074 0.000 1.507 140 R HN 0.350 nan 8.270 nan 0.000 0.587 141 S N -0.786 114.930 115.700 0.027 0.000 2.533 141 S HA 0.415 4.886 4.470 0.002 0.000 0.282 141 S C 1.273 175.982 174.600 0.183 0.000 1.304 141 S CA 0.611 58.889 58.200 0.132 0.000 1.063 141 S CB 1.449 64.692 63.200 0.072 0.000 0.881 141 S HN 0.535 nan 8.310 nan 0.000 0.493 142 G N 1.903 110.891 108.800 0.312 0.000 2.195 142 G HA2 -0.301 3.660 3.960 0.002 0.000 0.246 142 G HA3 -0.301 3.660 3.960 0.002 0.000 0.246 142 G C 0.302 175.183 174.900 -0.032 0.000 0.984 142 G CA 0.162 45.272 45.100 0.016 0.000 0.633 142 G HN 1.725 nan 8.290 nan 0.000 0.525 143 S N -0.379 115.322 115.700 0.002 0.000 2.608 143 S HA 0.451 4.922 4.470 0.002 0.000 0.261 143 S C 1.330 175.885 174.600 -0.074 0.000 1.314 143 S CA 0.771 58.953 58.200 -0.030 0.000 0.992 143 S CB 1.486 64.682 63.200 -0.006 0.000 0.935 143 S HN 0.588 nan 8.310 nan 0.000 0.564 144 Q N 0.916 120.682 119.800 -0.057 0.000 2.096 144 Q HA -0.171 4.170 4.340 0.002 0.000 0.204 144 Q C 2.250 178.202 176.000 -0.080 0.000 0.982 144 Q CA 1.747 57.512 55.803 -0.063 0.000 0.850 144 Q CB -0.848 27.870 28.738 -0.034 0.000 0.901 144 Q HN 0.943 nan 8.270 nan 0.000 0.422 145 A N 0.159 122.940 122.820 -0.064 0.000 1.908 145 A HA -0.274 4.047 4.320 0.002 0.000 0.218 145 A C 1.891 179.294 177.584 -0.302 0.000 1.181 145 A CA 1.841 53.844 52.037 -0.057 0.000 0.627 145 A CB -1.129 17.924 19.000 0.088 0.000 0.818 145 A HN 0.740 nan 8.150 nan 0.000 0.445 146 H N -0.837 117.791 119.070 -0.736 0.000 2.293 146 H HA -0.122 4.435 4.556 0.002 0.000 0.300 146 H C 1.964 176.986 175.328 -0.511 0.000 1.082 146 H CA 1.232 56.585 56.048 -1.158 0.000 1.308 146 H CB 0.138 29.418 29.762 -0.803 0.000 1.375 146 H HN 0.404 nan 8.280 nan 0.000 0.495 147 E N 0.542 120.572 120.200 -0.284 0.000 2.110 147 E HA -0.162 4.189 4.350 0.002 0.000 0.193 147 E C 2.346 178.868 176.600 -0.130 0.000 0.988 147 E CA 0.674 56.932 56.400 -0.236 0.000 0.804 147 E CB -0.142 29.445 29.700 -0.188 0.000 0.745 147 E HN 0.641 nan 8.360 nan 0.000 0.458 148 Q N 0.365 120.108 119.800 -0.096 0.000 2.050 148 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 148 Q C 2.284 178.280 176.000 -0.006 0.000 0.980 148 Q CA 1.104 56.884 55.803 -0.038 0.000 0.840 148 Q CB -0.384 28.346 28.738 -0.013 0.000 0.898 148 Q HN 0.051 nan 8.270 nan 0.000 0.424 149 R N 1.125 121.632 120.500 0.011 0.000 2.073 149 R HA -0.064 4.277 4.340 0.002 0.000 0.234 149 R C 2.313 178.651 176.300 0.064 0.000 1.134 149 R CA 1.160 57.319 56.100 0.099 0.000 0.952 149 R CB -0.755 29.704 30.300 0.266 0.000 0.850 149 R HN 0.238 nan 8.270 nan 0.000 0.433 150 L N 0.174 121.415 121.223 0.029 0.000 2.042 150 L HA -0.234 4.107 4.340 0.002 0.000 0.210 150 L C 2.576 179.426 176.870 -0.033 0.000 1.076 150 L CA 1.750 56.588 54.840 -0.003 0.000 0.749 150 L CB -0.475 41.556 42.059 -0.048 0.000 0.893 150 L HN 0.359 nan 8.230 nan 0.000 0.432 151 Q N -0.583 119.196 119.800 -0.034 0.000 2.084 151 Q HA -0.257 4.084 4.340 0.002 0.000 0.202 151 Q C 2.110 178.101 176.000 -0.016 0.000 0.978 151 Q CA 1.554 57.340 55.803 -0.029 0.000 0.844 151 Q CB -0.070 28.651 28.738 -0.028 0.000 0.898 151 Q HN 0.333 nan 8.270 nan 0.000 0.426 152 E N 0.603 120.803 120.200 0.000 0.000 2.077 152 E HA -0.139 4.212 4.350 0.002 0.000 0.193 152 E C 1.879 178.480 176.600 0.001 0.000 0.989 152 E CA 1.071 57.481 56.400 0.018 0.000 0.800 152 E CB -0.190 29.538 29.700 0.047 0.000 0.746 152 E HN 0.101 nan 8.360 nan 0.000 0.452 153 V N 0.942 120.828 119.914 -0.046 0.000 2.287 153 V HA -0.277 3.844 4.120 0.002 0.000 0.248 153 V C 2.677 178.684 176.094 -0.146 0.000 1.053 153 V CA 2.685 64.875 62.300 -0.184 0.000 1.027 153 V CB -1.384 30.218 31.823 -0.369 0.000 0.646 153 V HN 0.581 nan 8.190 nan 0.000 0.447 154 E N 0.100 120.244 120.200 -0.093 0.000 2.085 154 E HA -0.241 4.110 4.350 0.002 0.000 0.194 154 E C 2.241 178.828 176.600 -0.020 0.000 0.994 154 E CA 1.928 58.295 56.400 -0.055 0.000 0.801 154 E CB -0.967 28.709 29.700 -0.040 0.000 0.743 154 E HN 0.715 nan 8.360 nan 0.000 0.453 155 A N 0.819 123.634 122.820 -0.009 0.000 1.902 155 A HA -0.214 4.107 4.320 0.002 0.000 0.217 155 A C 2.216 179.816 177.584 0.027 0.000 1.181 155 A CA 1.849 53.892 52.037 0.010 0.000 0.623 155 A CB -0.341 18.667 19.000 0.014 0.000 0.818 155 A HN 0.593 nan 8.150 nan 0.000 0.443 156 E N -0.457 119.768 120.200 0.041 0.000 2.072 156 E HA -0.110 4.241 4.350 0.002 0.000 0.191 156 E C 1.994 178.644 176.600 0.082 0.000 0.985 156 E CA 1.266 57.713 56.400 0.077 0.000 0.801 156 E CB -0.243 29.537 29.700 0.134 0.000 0.750 156 E HN 0.404 nan 8.360 nan 0.000 0.452 157 V N 1.377 121.335 119.914 0.072 0.000 2.427 157 V HA -0.245 3.876 4.120 0.002 0.000 0.248 157 V C 2.316 178.437 176.094 0.046 0.000 1.051 157 V CA 1.758 64.104 62.300 0.075 0.000 1.048 157 V CB -0.664 31.192 31.823 0.054 0.000 0.666 157 V HN 0.303 nan 8.190 nan 0.000 0.456 158 A N -0.232 122.606 122.820 0.029 0.000 1.972 158 A HA -0.022 4.299 4.320 0.002 0.000 0.219 158 A C 2.293 179.893 177.584 0.025 0.000 1.169 158 A CA 2.031 54.082 52.037 0.022 0.000 0.635 158 A CB -0.465 18.544 19.000 0.014 0.000 0.810 158 A HN 0.571 nan 8.150 nan 0.000 0.446 159 A N -1.275 121.563 122.820 0.031 0.000 1.997 159 A HA 0.171 4.492 4.320 0.002 0.000 0.212 159 A C 2.111 179.715 177.584 0.034 0.000 1.178 159 A CA 1.888 53.943 52.037 0.030 0.000 0.698 159 A CB -0.334 18.685 19.000 0.031 0.000 0.842 159 A HN 0.735 nan 8.150 nan 0.000 0.458 160 T N -6.415 108.165 114.554 0.043 0.000 2.975 160 T HA 0.432 4.783 4.350 0.002 0.000 0.261 160 T C 1.362 176.086 174.700 0.041 0.000 0.984 160 T CA 1.121 63.245 62.100 0.042 0.000 0.911 160 T CB 0.484 69.381 68.868 0.049 0.000 1.127 160 T HN 1.650 nan 8.240 nan 0.000 0.514 161 G N 0.348 109.178 108.800 0.049 0.000 2.176 161 G HA2 -0.172 3.788 3.960 0.002 0.000 0.253 161 G HA3 -0.172 3.788 3.960 0.002 0.000 0.253 161 G C 0.167 175.105 174.900 0.064 0.000 0.979 161 G CA 0.564 45.692 45.100 0.047 0.000 0.641 161 G HN 1.030 nan 8.290 nan 0.000 0.530 162 T N -1.384 113.223 114.554 0.090 0.000 2.645 162 T HA 0.712 5.063 4.350 0.002 0.000 0.300 162 T C -1.350 173.483 174.700 0.222 0.000 1.210 162 T CA 0.347 62.516 62.100 0.115 0.000 1.034 162 T CB 1.412 70.282 68.868 0.005 0.000 1.537 162 T HN 1.518 nan 8.240 nan 0.000 0.492 163 Y N -0.477 119.825 120.300 0.004 0.000 2.670 163 Y HA 0.729 5.280 4.550 0.002 0.000 0.334 163 Y C -1.025 174.892 175.900 0.028 0.000 1.185 163 Y CA -1.179 56.936 58.100 0.024 0.000 1.053 163 Y CB 1.419 39.904 38.460 0.042 0.000 1.298 163 Y HN 0.667 nan 8.280 nan 0.000 0.459 164 Q N 2.548 122.424 119.800 0.127 0.000 2.325 164 Q HA 0.506 4.847 4.340 0.002 0.000 0.262 164 Q C -1.590 174.473 176.000 0.106 0.000 0.968 164 Q CA -0.696 55.130 55.803 0.039 0.000 0.877 164 Q CB 1.271 30.055 28.738 0.075 0.000 1.253 164 Q HN 0.864 nan 8.270 nan 0.000 0.448 165 L N 3.543 124.777 121.223 0.019 0.000 2.395 165 L HA 0.398 4.739 4.340 0.002 0.000 0.269 165 L C 0.534 177.442 176.870 0.063 0.000 1.133 165 L CA -0.345 54.548 54.840 0.089 0.000 0.812 165 L CB 0.802 42.889 42.059 0.048 0.000 1.125 165 L HN 0.606 nan 8.230 nan 0.000 0.452 166 R N 1.126 121.653 120.500 0.046 0.000 2.531 166 R HA 0.058 4.399 4.340 0.002 0.000 0.273 166 R C 0.943 177.225 176.300 -0.030 0.000 1.070 166 R CA -0.431 55.670 56.100 0.002 0.000 1.112 166 R CB 1.021 31.306 30.300 -0.024 0.000 1.049 166 R HN 0.630 nan 8.270 nan 0.000 0.508 167 E N 1.116 121.302 120.200 -0.022 0.000 2.065 167 E HA -0.276 4.075 4.350 0.002 0.000 0.201 167 E C 1.525 178.106 176.600 -0.032 0.000 1.016 167 E CA 2.399 58.780 56.400 -0.030 0.000 0.818 167 E CB 0.087 29.776 29.700 -0.018 0.000 0.749 167 E HN 0.694 nan 8.360 nan 0.000 0.453 168 S N 0.051 115.733 115.700 -0.031 0.000 2.399 168 S HA -0.187 4.284 4.470 0.002 0.000 0.231 168 S C 1.731 176.312 174.600 -0.030 0.000 1.022 168 S CA 1.351 59.554 58.200 0.007 0.000 0.983 168 S CB -0.300 62.937 63.200 0.062 0.000 0.803 168 S HN 0.338 nan 8.310 nan 0.000 0.480 169 E N 0.822 120.890 120.200 -0.220 0.000 2.107 169 E HA 0.010 4.361 4.350 0.002 0.000 0.191 169 E C 2.005 178.711 176.600 0.177 0.000 0.982 169 E CA 0.888 57.183 56.400 -0.176 0.000 0.809 169 E CB -0.289 29.300 29.700 -0.185 0.000 0.756 169 E HN 0.436 nan 8.360 nan 0.000 0.459 170 L N 0.799 122.039 121.223 0.029 0.000 2.046 170 L HA -0.149 4.191 4.340 0.002 0.000 0.208 170 L C 2.160 179.009 176.870 -0.034 0.000 1.077 170 L CA 1.360 56.161 54.840 -0.064 0.000 0.747 170 L CB -0.266 41.707 42.059 -0.144 0.000 0.896 170 L HN -0.066 nan 8.230 nan 0.000 0.432 171 V N -0.441 119.485 119.914 0.019 0.000 2.295 171 V HA -0.307 3.814 4.120 0.002 0.000 0.246 171 V C 2.333 178.513 176.094 0.143 0.000 1.049 171 V CA 2.177 64.503 62.300 0.043 0.000 1.024 171 V CB -0.952 30.898 31.823 0.045 0.000 0.648 171 V HN 0.574 nan 8.190 nan 0.000 0.447 172 F N 2.064 122.083 119.950 0.114 0.000 2.102 172 F HA -0.035 4.493 4.527 0.002 0.000 0.298 172 F C 2.175 178.108 175.800 0.221 0.000 1.105 172 F CA 1.702 59.822 58.000 0.200 0.000 1.239 172 F CB -0.948 38.231 39.000 0.298 0.000 0.991 172 F HN 0.123 nan 8.300 nan 0.000 0.474 173 G N -0.104 108.791 108.800 0.158 0.000 2.446 173 G HA2 -0.250 3.711 3.960 0.002 0.000 0.217 173 G HA3 -0.250 3.711 3.960 0.002 0.000 0.217 173 G C 1.838 176.609 174.900 -0.216 0.000 1.168 173 G CA 0.959 46.038 45.100 -0.034 0.000 0.771 173 G HN 0.646 nan 8.290 nan 0.000 0.551 174 A N 0.842 123.567 122.820 -0.159 0.000 1.902 174 A HA -0.026 4.295 4.320 0.002 0.000 0.217 174 A C 2.318 179.894 177.584 -0.012 0.000 1.181 174 A CA 2.042 53.995 52.037 -0.140 0.000 0.623 174 A CB -0.367 18.587 19.000 -0.077 0.000 0.818 174 A HN 0.397 nan 8.150 nan 0.000 0.443 175 K N -0.723 119.705 120.400 0.048 0.000 2.057 175 K HA -0.138 4.183 4.320 0.002 0.000 0.207 175 K C 2.297 178.951 176.600 0.089 0.000 1.049 175 K CA 1.353 57.773 56.287 0.222 0.000 0.931 175 K CB -0.148 32.532 32.500 0.300 0.000 0.714 175 K HN 0.392 nan 8.250 nan 0.000 0.440 176 Q N 0.238 119.904 119.800 -0.223 0.000 2.124 176 Q HA -0.097 4.243 4.340 0.002 0.000 0.202 176 Q C 2.221 178.040 176.000 -0.301 0.000 0.977 176 Q CA 1.553 57.118 55.803 -0.396 0.000 0.850 176 Q CB -0.316 28.102 28.738 -0.534 0.000 0.901 176 Q HN 0.339 nan 8.270 nan 0.000 0.429 177 A N 0.303 122.948 122.820 -0.291 0.000 1.902 177 A HA -0.190 4.131 4.320 0.002 0.000 0.217 177 A C 1.825 179.391 177.584 -0.030 0.000 1.181 177 A CA 1.447 53.244 52.037 -0.399 0.000 0.623 177 A CB -0.976 17.436 19.000 -0.979 0.000 0.818 177 A HN 0.539 nan 8.150 nan 0.000 0.443 178 W N 0.942 122.240 121.300 -0.003 0.000 2.381 178 W HA -0.108 4.553 4.660 0.001 0.000 0.301 178 W C 2.337 178.805 176.519 -0.084 0.000 1.205 178 W CA 1.457 58.847 57.345 0.075 0.000 1.285 178 W CB -0.680 28.820 29.460 0.066 0.000 1.133 178 W HN 0.377 nan 8.180 nan 0.000 0.521 179 R N 0.366 120.788 120.500 -0.130 0.000 2.105 179 R HA -0.193 4.148 4.340 0.002 0.000 0.239 179 R C 1.614 177.718 176.300 -0.326 0.000 1.135 179 R CA 1.890 57.678 56.100 -0.520 0.000 0.967 179 R CB -0.579 29.094 30.300 -1.045 0.000 0.861 179 R HN 0.085 nan 8.270 nan 0.000 0.442 180 N N 0.377 118.926 118.700 -0.251 0.000 2.467 180 N HA 0.008 4.749 4.740 0.002 0.000 0.184 180 N C -0.282 175.131 175.510 -0.160 0.000 1.106 180 N CA 0.692 53.601 53.050 -0.235 0.000 0.892 180 N CB 0.272 38.580 38.487 -0.298 0.000 0.969 180 N HN 0.182 nan 8.380 nan 0.000 0.454 181 A N 2.129 124.921 122.820 -0.048 0.000 2.473 181 A HA 0.200 4.521 4.320 0.002 0.000 0.282 181 A C -1.227 176.330 177.584 -0.045 0.000 1.163 181 A CA -0.890 51.137 52.037 -0.016 0.000 0.827 181 A CB 0.241 19.287 19.000 0.078 0.000 1.098 181 A HN 0.025 nan 8.150 nan 0.000 0.515 182 P HA -0.129 nan 4.420 nan 0.000 0.218 182 P C 1.076 178.331 177.300 -0.076 0.000 1.148 182 P CA 1.179 64.226 63.100 -0.089 0.000 0.822 182 P CB 0.153 31.780 31.700 -0.121 0.000 0.784 183 R N -2.134 118.283 120.500 -0.138 0.000 2.317 183 R HA 0.151 4.492 4.340 0.002 0.000 0.208 183 R C 0.247 176.532 176.300 -0.025 0.000 0.914 183 R CA -0.125 55.900 56.100 -0.124 0.000 1.060 183 R CB -0.445 29.591 30.300 -0.439 0.000 1.015 183 R HN 0.181 nan 8.270 nan 0.000 0.498 184 C N 0.595 119.877 119.300 -0.030 0.000 2.265 184 C HA 0.230 4.691 4.460 0.002 0.000 0.332 184 C C 1.873 176.818 174.990 -0.076 0.000 1.248 184 C CA -0.671 58.353 59.018 0.010 0.000 1.727 184 C CB 0.572 28.385 27.740 0.123 0.000 2.348 184 C HN 0.285 nan 8.230 nan 0.000 0.519 185 V N 5.929 125.756 119.914 -0.143 0.000 3.306 185 V HA 0.200 4.321 4.120 0.002 0.000 0.264 185 V C 1.785 177.895 176.094 0.026 0.000 1.149 185 V CA 2.079 64.208 62.300 -0.285 0.000 1.143 185 V CB -0.107 31.561 31.823 -0.257 0.000 0.767 185 V HN 1.068 nan 8.190 nan 0.000 0.476 186 G N -0.644 108.201 108.800 0.076 0.000 3.448 186 G HA2 0.058 4.019 3.960 0.002 0.000 0.261 186 G HA3 0.058 4.019 3.960 0.002 0.000 0.261 186 G C 1.188 176.125 174.900 0.062 0.000 1.173 186 G CA -0.359 44.806 45.100 0.108 0.000 0.835 186 G HN 0.425 nan 8.290 nan 0.000 0.534 187 R N -0.239 120.214 120.500 -0.078 0.000 2.328 187 R HA 0.118 4.459 4.340 0.002 0.000 0.207 187 R C 1.972 177.906 176.300 -0.610 0.000 1.056 187 R CA 0.151 55.927 56.100 -0.540 0.000 1.016 187 R CB -0.127 29.769 30.300 -0.672 0.000 0.872 187 R HN 0.453 nan 8.270 nan 0.000 0.471 188 I N 0.841 121.236 120.570 -0.291 0.000 2.700 188 I HA -0.234 3.937 4.170 0.002 0.000 0.261 188 I C 1.268 177.304 176.117 -0.136 0.000 1.219 188 I CA 1.222 62.489 61.300 -0.055 0.000 1.463 188 I CB 0.183 38.225 38.000 0.070 0.000 1.092 188 I HN 0.187 nan 8.210 nan 0.000 0.452 189 Q N 0.472 120.118 119.800 -0.256 0.000 2.360 189 Q HA -0.080 4.261 4.340 0.002 0.000 0.202 189 Q C 1.556 177.111 176.000 -0.742 0.000 0.915 189 Q CA 0.209 55.837 55.803 -0.291 0.000 0.943 189 Q CB -0.131 28.607 28.738 0.001 0.000 1.064 189 Q HN 0.770 nan 8.270 nan 0.000 0.511 190 W N 0.006 120.613 121.300 -1.154 0.000 2.308 190 W HA -0.163 4.498 4.660 0.002 0.000 0.301 190 W C 1.142 177.373 176.519 -0.480 0.000 1.220 190 W CA 1.321 57.879 57.345 -1.312 0.000 1.240 190 W CB -1.273 27.610 29.460 -0.961 0.000 1.142 190 W HN 0.097 nan 8.180 nan 0.000 0.521 191 G N 1.101 109.233 108.800 -1.113 0.000 2.650 191 G HA2 -0.167 3.794 3.960 0.002 0.000 0.214 191 G HA3 -0.167 3.794 3.960 0.002 0.000 0.214 191 G C 0.867 175.570 174.900 -0.328 0.000 1.136 191 G CA -0.023 44.545 45.100 -0.886 0.000 0.789 191 G HN 0.252 nan 8.290 nan 0.000 0.536 192 K N 0.336 120.622 120.400 -0.190 0.000 2.290 192 K HA 0.491 4.812 4.320 0.002 0.000 0.250 192 K C -1.556 175.161 176.600 0.194 0.000 1.092 192 K CA -0.615 55.678 56.287 0.009 0.000 1.006 192 K CB 0.152 32.681 32.500 0.048 0.000 1.549 192 K HN 0.085 nan 8.250 nan 0.000 0.436 193 L N 3.111 124.429 121.223 0.159 0.000 2.476 193 L HA 0.294 4.635 4.340 0.002 0.000 0.269 193 L C -1.308 175.575 176.870 0.021 0.000 0.965 193 L CA -0.437 54.519 54.840 0.193 0.000 0.845 193 L CB 1.889 44.144 42.059 0.327 0.000 1.259 193 L HN 0.422 nan 8.230 nan 0.000 0.403 194 Q N 3.450 123.217 119.800 -0.055 0.000 2.295 194 Q HA 0.514 4.855 4.340 0.002 0.000 0.259 194 Q C -1.593 174.108 176.000 -0.497 0.000 0.976 194 Q CA -0.036 55.565 55.803 -0.338 0.000 0.923 194 Q CB 1.217 29.658 28.738 -0.495 0.000 1.185 194 Q HN 0.517 nan 8.270 nan 0.000 0.410 195 V N 6.537 126.149 119.914 -0.504 0.000 2.347 195 V HA 0.410 4.531 4.120 0.002 0.000 0.280 195 V C -0.585 175.186 176.094 -0.539 0.000 1.021 195 V CA -0.510 61.546 62.300 -0.407 0.000 0.847 195 V CB 0.428 32.122 31.823 -0.214 0.000 0.990 195 V HN 0.693 nan 8.190 nan 0.000 0.444 196 F N 2.709 122.528 119.950 -0.218 0.000 2.405 196 F HA 0.356 4.884 4.527 0.001 0.000 0.355 196 F C 0.560 176.191 175.800 -0.281 0.000 1.121 196 F CA -0.464 57.403 58.000 -0.222 0.000 1.112 196 F CB 1.149 40.027 39.000 -0.202 0.000 1.126 196 F HN 0.418 nan 8.300 nan 0.000 0.481 197 D N 3.559 123.918 120.400 -0.067 0.000 2.393 197 D HA 0.332 4.973 4.640 0.002 0.000 0.232 197 D C 0.054 176.186 176.300 -0.280 0.000 1.192 197 D CA 0.044 53.938 54.000 -0.177 0.000 0.882 197 D CB 1.202 41.941 40.800 -0.102 0.000 1.038 197 D HN 0.599 nan 8.370 nan 0.000 0.499 198 A N 4.526 126.995 122.820 -0.585 0.000 2.630 198 A HA 0.166 4.487 4.320 0.002 0.000 0.290 198 A C 1.521 178.813 177.584 -0.486 0.000 1.267 198 A CA -0.405 51.055 52.037 -0.961 0.000 0.950 198 A CB -0.007 17.826 19.000 -1.945 0.000 1.144 198 A HN 0.537 nan 8.150 nan 0.000 0.527 199 R N 0.558 120.908 120.500 -0.250 0.000 2.339 199 R HA -0.068 4.273 4.340 0.002 0.000 0.199 199 R C 0.483 176.760 176.300 -0.037 0.000 1.018 199 R CA 1.151 57.190 56.100 -0.101 0.000 1.036 199 R CB 0.062 30.350 30.300 -0.019 0.000 0.899 199 R HN 0.655 nan 8.270 nan 0.000 0.473 200 D N -1.021 119.369 120.400 -0.018 0.000 2.340 200 D HA -0.042 4.599 4.640 0.002 0.000 0.217 200 D C 0.203 176.570 176.300 0.110 0.000 1.081 200 D CA -0.379 53.659 54.000 0.063 0.000 0.842 200 D CB -0.517 40.339 40.800 0.092 0.000 0.934 200 D HN -0.036 nan 8.370 nan 0.000 0.511 201 C N 1.103 120.440 119.300 0.062 0.000 2.642 201 C HA 0.246 4.707 4.460 0.002 0.000 0.420 201 C C 1.526 176.642 174.990 0.210 0.000 1.349 201 C CA -0.197 58.905 59.018 0.140 0.000 1.821 201 C CB -0.341 27.424 27.740 0.043 0.000 2.637 201 C HN 0.342 nan 8.230 nan 0.000 0.605 202 R N 1.993 122.673 120.500 0.299 0.000 2.435 202 R HA 0.164 4.505 4.340 0.002 0.000 0.221 202 R C 0.470 176.973 176.300 0.339 0.000 0.885 202 R CA 0.323 56.633 56.100 0.349 0.000 1.018 202 R CB 0.274 30.698 30.300 0.207 0.000 1.259 202 R HN 0.799 nan 8.270 nan 0.000 0.597 203 S N -1.327 114.553 115.700 0.300 0.000 2.667 203 S HA 0.596 5.067 4.470 0.002 0.000 0.292 203 S C 0.672 175.399 174.600 0.212 0.000 1.126 203 S CA -0.396 57.934 58.200 0.217 0.000 0.881 203 S CB 1.987 65.276 63.200 0.149 0.000 1.132 203 S HN 0.027 nan 8.310 nan 0.000 0.492 204 A N 0.449 123.360 122.820 0.152 0.000 1.930 204 A HA -0.053 4.268 4.320 0.002 0.000 0.217 204 A C 2.150 179.696 177.584 -0.062 0.000 1.175 204 A CA 2.018 54.118 52.037 0.105 0.000 0.627 204 A CB -1.241 17.897 19.000 0.230 0.000 0.815 204 A HN 0.871 nan 8.150 nan 0.000 0.443 205 Q N 0.431 120.285 119.800 0.090 0.000 2.084 205 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 205 Q C 1.753 177.748 176.000 -0.009 0.000 0.978 205 Q CA 2.345 58.166 55.803 0.029 0.000 0.844 205 Q CB -0.412 28.442 28.738 0.192 0.000 0.898 205 Q HN 0.749 nan 8.270 nan 0.000 0.426 206 E N -0.563 119.678 120.200 0.068 0.000 2.150 206 E HA -0.153 4.198 4.350 0.002 0.000 0.193 206 E C 2.028 178.741 176.600 0.188 0.000 0.985 206 E CA 1.045 57.508 56.400 0.104 0.000 0.814 206 E CB -0.149 29.657 29.700 0.175 0.000 0.752 206 E HN 0.444 nan 8.360 nan 0.000 0.466 207 M N -0.015 119.658 119.600 0.121 0.000 2.117 207 M HA -0.164 4.317 4.480 0.002 0.000 0.262 207 M C 2.144 178.480 176.300 0.059 0.000 1.065 207 M CA 1.258 56.592 55.300 0.056 0.000 1.114 207 M CB -0.167 32.295 32.600 -0.230 0.000 1.361 207 M HN 0.123 nan 8.290 nan 0.000 0.408 208 F N 0.910 120.645 119.950 -0.360 0.000 2.102 208 F HA -0.203 4.325 4.527 0.002 0.000 0.298 208 F C 2.263 177.954 175.800 -0.181 0.000 1.105 208 F CA 1.898 59.639 58.000 -0.431 0.000 1.239 208 F CB -0.852 37.587 39.000 -0.935 0.000 0.991 208 F HN 0.061 nan 8.300 nan 0.000 0.474 209 T N -0.504 113.919 114.554 -0.219 0.000 2.684 209 T HA -0.255 4.096 4.350 0.002 0.000 0.267 209 T C 1.815 176.357 174.700 -0.264 0.000 1.036 209 T CA 1.949 63.866 62.100 -0.305 0.000 1.148 209 T CB -0.836 67.896 68.868 -0.227 0.000 0.863 209 T HN 0.360 nan 8.240 nan 0.000 0.436 210 Y N 0.845 121.082 120.300 -0.105 0.000 2.165 210 Y HA -0.080 4.471 4.550 0.002 0.000 0.286 210 Y C 2.304 178.141 175.900 -0.105 0.000 1.155 210 Y CA 0.877 58.927 58.100 -0.084 0.000 1.164 210 Y CB -0.323 38.187 38.460 0.083 0.000 0.978 210 Y HN 0.168 nan 8.280 nan 0.000 0.513 211 I N -1.478 119.159 120.570 0.111 0.000 2.226 211 I HA -0.355 3.816 4.170 0.002 0.000 0.245 211 I C 2.283 178.323 176.117 -0.128 0.000 1.100 211 I CA 0.917 62.220 61.300 0.006 0.000 1.374 211 I CB -0.515 37.490 38.000 0.008 0.000 1.057 211 I HN 0.319 nan 8.210 nan 0.000 0.413 212 C N 0.812 119.918 119.300 -0.323 0.000 2.425 212 C HA -0.125 4.336 4.460 0.002 0.000 0.277 212 C C 2.594 177.471 174.990 -0.188 0.000 1.280 212 C CA 0.794 59.615 59.018 -0.328 0.000 1.744 212 C CB -1.415 26.004 27.740 -0.535 0.000 1.989 212 C HN 0.550 nan 8.230 nan 0.000 0.491 213 N N -0.106 118.469 118.700 -0.208 0.000 2.188 213 N HA -0.121 4.620 4.740 0.002 0.000 0.184 213 N C 1.420 176.800 175.510 -0.215 0.000 1.018 213 N CA 1.268 54.185 53.050 -0.222 0.000 0.858 213 N CB -0.750 37.546 38.487 -0.318 0.000 0.989 213 N HN 0.750 nan 8.380 nan 0.000 0.426 214 H N 0.676 119.560 119.070 -0.311 0.000 2.293 214 H HA 0.065 4.622 4.556 0.002 0.000 0.300 214 H C 2.090 177.428 175.328 0.017 0.000 1.082 214 H CA 1.591 57.522 56.048 -0.194 0.000 1.308 214 H CB -0.072 29.635 29.762 -0.092 0.000 1.375 214 H HN 0.063 nan 8.280 nan 0.000 0.495 215 I N 0.543 121.247 120.570 0.223 0.000 2.208 215 I HA -0.281 3.890 4.170 0.002 0.000 0.245 215 I C 2.511 178.696 176.117 0.114 0.000 1.097 215 I CA 1.436 62.831 61.300 0.157 0.000 1.363 215 I CB -0.266 37.755 38.000 0.035 0.000 1.051 215 I HN 0.310 nan 8.210 nan 0.000 0.413 216 K N -0.051 120.386 120.400 0.062 0.000 2.026 216 K HA -0.237 4.084 4.320 0.002 0.000 0.208 216 K C 2.254 178.904 176.600 0.083 0.000 1.048 216 K CA 1.789 58.103 56.287 0.046 0.000 0.929 216 K CB -0.330 32.176 32.500 0.009 0.000 0.713 216 K HN 0.239 nan 8.250 nan 0.000 0.439 217 Y N 0.911 121.220 120.300 0.016 0.000 2.145 217 Y HA -0.235 4.316 4.550 0.002 0.000 0.286 217 Y C 2.030 177.990 175.900 0.099 0.000 1.145 217 Y CA 1.597 59.742 58.100 0.075 0.000 1.148 217 Y CB -0.303 38.256 38.460 0.165 0.000 0.981 217 Y HN 0.062 nan 8.280 nan 0.000 0.507 218 A N -0.715 122.224 122.820 0.198 0.000 1.898 218 A HA -0.148 4.173 4.320 0.002 0.000 0.216 218 A C 2.197 179.826 177.584 0.075 0.000 1.181 218 A CA 2.165 54.293 52.037 0.151 0.000 0.620 218 A CB -1.271 17.903 19.000 0.291 0.000 0.819 218 A HN 0.515 nan 8.150 nan 0.000 0.442 219 T N -0.230 114.371 114.554 0.079 0.000 2.777 219 T HA -0.099 4.252 4.350 0.002 0.000 0.266 219 T C 1.088 175.791 174.700 0.005 0.000 1.040 219 T CA 1.207 63.346 62.100 0.065 0.000 1.141 219 T CB -0.416 68.493 68.868 0.068 0.000 0.868 219 T HN 0.634 nan 8.240 nan 0.000 0.444 220 N N 1.527 120.200 118.700 -0.045 0.000 2.707 220 N HA -0.276 4.465 4.740 0.002 0.000 0.253 220 N C 0.402 175.885 175.510 -0.046 0.000 0.998 220 N CA 0.998 53.998 53.050 -0.083 0.000 0.751 220 N CB -1.315 37.078 38.487 -0.155 0.000 0.920 220 N HN 0.716 nan 8.380 nan 0.000 0.539 221 R N -2.981 117.506 120.500 -0.022 0.000 3.610 221 R HA -0.241 4.099 4.340 0.002 0.000 0.274 221 R C 1.106 177.394 176.300 -0.019 0.000 1.123 221 R CA 1.847 57.938 56.100 -0.017 0.000 0.747 221 R CB -2.252 28.035 30.300 -0.021 0.000 1.149 221 R HN 1.146 nan 8.270 nan 0.000 0.471 222 G N -0.339 108.456 108.800 -0.008 0.000 2.352 222 G HA2 -0.307 3.654 3.960 0.002 0.000 0.204 222 G HA3 -0.307 3.654 3.960 0.002 0.000 0.204 222 G C -0.112 174.774 174.900 -0.023 0.000 1.004 222 G CA 0.013 45.108 45.100 -0.009 0.000 0.648 222 G HN 0.457 nan 8.290 nan 0.000 0.491 223 N N 2.146 120.818 118.700 -0.047 0.000 3.034 223 N HA 0.413 5.154 4.740 0.002 0.000 0.265 223 N C 0.765 176.233 175.510 -0.069 0.000 1.166 223 N CA -0.270 52.730 53.050 -0.084 0.000 1.081 223 N CB -0.511 37.924 38.487 -0.088 0.000 1.378 223 N HN 0.455 nan 8.380 nan 0.000 0.520 224 L N 1.905 123.112 121.223 -0.026 0.000 2.514 224 L HA 0.129 4.470 4.340 0.002 0.000 0.280 224 L C 0.775 177.740 176.870 0.158 0.000 1.223 224 L CA 0.351 55.251 54.840 0.100 0.000 0.864 224 L CB 0.261 42.482 42.059 0.269 0.000 1.118 224 L HN 0.245 nan 8.230 nan 0.000 0.494 225 R N 1.401 122.012 120.500 0.185 0.000 2.575 225 R HA 0.346 4.686 4.340 0.002 0.000 0.293 225 R C -0.774 175.708 176.300 0.303 0.000 0.983 225 R CA -0.667 55.572 56.100 0.232 0.000 0.887 225 R CB 2.125 32.399 30.300 -0.044 0.000 1.184 225 R HN 0.560 nan 8.270 nan 0.000 0.445 226 S N 1.449 117.346 115.700 0.328 0.000 2.549 226 S HA 0.445 4.916 4.470 0.002 0.000 0.283 226 S C -0.291 174.396 174.600 0.145 0.000 1.320 226 S CA -0.136 58.151 58.200 0.145 0.000 1.058 226 S CB 1.099 64.347 63.200 0.081 0.000 0.882 226 S HN 0.682 nan 8.310 nan 0.000 0.498 227 A N 2.841 125.704 122.820 0.071 0.000 2.609 227 A HA 0.848 5.169 4.320 0.002 0.000 0.291 227 A C -1.266 176.364 177.584 0.077 0.000 1.096 227 A CA -0.678 51.352 52.037 -0.011 0.000 0.684 227 A CB 1.223 20.174 19.000 -0.082 0.000 1.282 227 A HN 0.803 nan 8.150 nan 0.000 0.412 228 I N 0.235 120.847 120.570 0.070 0.000 2.752 228 I HA 0.635 4.806 4.170 0.002 0.000 0.295 228 I C -1.275 174.964 176.117 0.203 0.000 1.219 228 I CA -0.095 61.362 61.300 0.261 0.000 1.030 228 I CB 2.418 40.521 38.000 0.173 0.000 1.259 228 I HN 0.606 nan 8.210 nan 0.000 0.423 229 T N 6.231 120.927 114.554 0.237 0.000 2.792 229 T HA 0.484 4.835 4.350 0.002 0.000 0.280 229 T C -0.818 173.689 174.700 -0.321 0.000 0.990 229 T CA -0.388 61.691 62.100 -0.035 0.000 0.960 229 T CB 1.642 70.473 68.868 -0.062 0.000 0.939 229 T HN 0.270 nan 8.240 nan 0.000 0.439 230 V N 4.835 124.473 119.914 -0.460 0.000 2.347 230 V HA 0.473 4.594 4.120 0.002 0.000 0.280 230 V C -0.339 175.405 176.094 -0.585 0.000 1.021 230 V CA -0.835 61.190 62.300 -0.459 0.000 0.847 230 V CB 0.109 31.628 31.823 -0.507 0.000 0.990 230 V HN 0.768 nan 8.190 nan 0.000 0.444 231 F N 4.939 124.784 119.950 -0.175 0.000 2.362 231 F HA 0.450 4.978 4.527 0.002 0.000 0.311 231 F C -1.727 174.005 175.800 -0.113 0.000 1.161 231 F CA -2.290 55.539 58.000 -0.286 0.000 1.085 231 F CB 0.401 39.194 39.000 -0.345 0.000 1.311 231 F HN 0.301 nan 8.300 nan 0.000 0.524 232 P HA -0.057 nan 4.420 nan 0.000 0.264 232 P C -1.097 176.312 177.300 0.181 0.000 1.179 232 P CA 0.003 63.145 63.100 0.070 0.000 0.763 232 P CB 0.233 31.950 31.700 0.028 0.000 0.806 233 Q N 3.115 122.930 119.800 0.024 0.000 2.492 233 Q HA 0.124 4.465 4.340 0.002 0.000 0.238 233 Q C 0.137 176.037 176.000 -0.166 0.000 1.045 233 Q CA -0.628 54.931 55.803 -0.406 0.000 0.934 233 Q CB 0.676 28.886 28.738 -0.880 0.000 1.276 233 Q HN 0.317 nan 8.270 nan 0.000 0.521 234 R N 0.703 121.078 120.500 -0.209 0.000 2.522 234 R HA 0.142 4.483 4.340 0.002 0.000 0.284 234 R C -1.272 174.973 176.300 -0.092 0.000 1.032 234 R CA -0.092 55.954 56.100 -0.090 0.000 1.049 234 R CB 0.213 30.456 30.300 -0.096 0.000 0.956 234 R HN 0.696 nan 8.270 nan 0.000 0.422 235 C N 6.741 126.021 119.300 -0.033 0.000 2.456 235 C HA 0.399 4.860 4.460 0.002 0.000 0.325 235 C C -0.720 174.260 174.990 -0.017 0.000 1.217 235 C CA -1.351 57.652 59.018 -0.025 0.000 1.687 235 C CB 1.933 29.676 27.740 0.004 0.000 2.270 235 C HN 0.787 nan 8.230 nan 0.000 0.499 236 P HA -0.016 nan 4.420 nan 0.000 0.222 236 P C 0.961 178.259 177.300 -0.003 0.000 1.147 236 P CA 1.400 64.495 63.100 -0.008 0.000 0.790 236 P CB 0.195 31.893 31.700 -0.003 0.000 0.780 237 G N -0.191 108.609 108.800 0.001 0.000 3.502 237 G HA2 0.212 4.173 3.960 0.002 0.000 0.267 237 G HA3 0.212 4.173 3.960 0.002 0.000 0.267 237 G C 0.483 175.384 174.900 0.001 0.000 1.090 237 G CA -0.346 44.756 45.100 0.003 0.000 0.795 237 G HN 0.410 nan 8.290 nan 0.000 0.535 238 R N -1.883 118.615 120.500 -0.003 0.000 2.716 238 R HA 0.598 4.939 4.340 0.002 0.000 0.271 238 R C 0.024 176.312 176.300 -0.019 0.000 1.028 238 R CA -0.615 55.478 56.100 -0.012 0.000 0.883 238 R CB 0.121 30.414 30.300 -0.011 0.000 1.250 238 R HN 0.021 nan 8.270 nan 0.000 0.465 239 G N 0.261 109.039 108.800 -0.036 0.000 2.651 239 G HA2 0.239 4.200 3.960 0.002 0.000 0.260 239 G HA3 0.239 4.200 3.960 0.002 0.000 0.260 239 G C -0.760 174.112 174.900 -0.046 0.000 1.216 239 G CA -0.470 44.608 45.100 -0.037 0.000 0.913 239 G HN 0.600 nan 8.290 nan 0.000 0.535 240 D N -0.807 119.583 120.400 -0.017 0.000 2.294 240 D HA 0.330 4.971 4.640 0.002 0.000 0.250 240 D C -0.410 175.898 176.300 0.014 0.000 1.058 240 D CA 0.069 54.091 54.000 0.037 0.000 0.950 240 D CB 1.255 42.093 40.800 0.064 0.000 1.158 240 D HN 0.091 nan 8.370 nan 0.000 0.453 241 F N 0.917 120.893 119.950 0.043 0.000 2.384 241 F HA 0.334 4.862 4.527 0.001 0.000 0.338 241 F C 1.023 176.848 175.800 0.041 0.000 1.103 241 F CA 0.025 58.037 58.000 0.019 0.000 1.157 241 F CB 0.791 39.787 39.000 -0.007 0.000 1.167 241 F HN -0.180 nan 8.300 nan 0.000 0.529 242 R N 3.511 124.149 120.500 0.229 0.000 2.668 242 R HA 0.489 4.830 4.340 0.002 0.000 0.272 242 R C -1.450 175.003 176.300 0.255 0.000 1.019 242 R CA -0.816 55.419 56.100 0.224 0.000 0.894 242 R CB 2.087 32.524 30.300 0.228 0.000 1.228 242 R HN 0.619 nan 8.270 nan 0.000 0.460 243 I N 1.979 122.681 120.570 0.220 0.000 2.328 243 I HA 0.175 4.346 4.170 0.002 0.000 0.287 243 I C 0.495 176.818 176.117 0.344 0.000 1.012 243 I CA -0.456 60.974 61.300 0.216 0.000 1.195 243 I CB 1.129 39.193 38.000 0.106 0.000 1.350 243 I HN 0.525 nan 8.210 nan 0.000 0.464 244 W N 3.479 124.828 121.300 0.081 0.000 2.388 244 W HA -0.092 4.569 4.660 0.002 0.000 0.294 244 W C 0.996 177.634 176.519 0.198 0.000 1.212 244 W CA 0.098 57.565 57.345 0.203 0.000 1.271 244 W CB -0.920 28.629 29.460 0.148 0.000 1.126 244 W HN 0.410 nan 8.180 nan 0.000 0.535 245 N N 0.131 119.004 118.700 0.288 0.000 2.441 245 N HA 0.002 4.743 4.740 0.002 0.000 0.251 245 N C 1.342 176.927 175.510 0.126 0.000 1.242 245 N CA 0.923 54.063 53.050 0.152 0.000 0.898 245 N CB 0.666 39.178 38.487 0.042 0.000 1.100 245 N HN -0.083 nan 8.380 nan 0.000 0.443 246 S N 0.631 116.397 115.700 0.110 0.000 2.436 246 S HA -0.015 4.456 4.470 0.002 0.000 0.228 246 S C 0.320 174.931 174.600 0.018 0.000 1.014 246 S CA 0.605 58.859 58.200 0.091 0.000 0.950 246 S CB 0.094 63.374 63.200 0.133 0.000 0.784 246 S HN 0.643 nan 8.310 nan 0.000 0.504 247 Q N -0.746 119.045 119.800 -0.015 0.000 2.456 247 Q HA 0.503 4.844 4.340 0.002 0.000 0.284 247 Q C 0.138 176.061 176.000 -0.128 0.000 1.061 247 Q CA -0.568 55.183 55.803 -0.086 0.000 0.799 247 Q CB 1.938 30.652 28.738 -0.040 0.000 1.445 247 Q HN 0.108 nan 8.270 nan 0.000 0.411 248 L N 0.074 121.194 121.223 -0.171 0.000 2.141 248 L HA 0.018 4.359 4.340 0.002 0.000 0.209 248 L C 0.370 177.105 176.870 -0.223 0.000 1.094 248 L CA 0.859 55.600 54.840 -0.165 0.000 0.763 248 L CB 0.178 42.133 42.059 -0.173 0.000 0.908 248 L HN 0.254 nan 8.230 nan 0.000 0.437 249 V N 0.804 120.497 119.914 -0.369 0.000 2.407 249 V HA 0.459 4.580 4.120 0.002 0.000 0.291 249 V C -0.268 175.264 176.094 -0.936 0.000 1.018 249 V CA -0.631 61.283 62.300 -0.644 0.000 0.842 249 V CB 1.640 32.972 31.823 -0.817 0.000 0.996 249 V HN 0.198 nan 8.190 nan 0.000 0.426 250 R N 2.967 123.072 120.500 -0.658 0.000 2.707 250 R HA 0.516 4.857 4.340 0.002 0.000 0.272 250 R C -1.683 174.426 176.300 -0.319 0.000 1.011 250 R CA -0.849 54.971 56.100 -0.466 0.000 0.893 250 R CB 2.695 32.909 30.300 -0.144 0.000 1.233 250 R HN 0.624 nan 8.270 nan 0.000 0.464 251 Y N 0.388 120.680 120.300 -0.015 0.000 2.310 251 Y HA 0.398 4.948 4.550 0.001 0.000 0.326 251 Y C 0.990 176.869 175.900 -0.036 0.000 1.151 251 Y CA -0.845 57.267 58.100 0.020 0.000 1.195 251 Y CB 1.531 40.079 38.460 0.147 0.000 1.210 251 Y HN 0.644 nan 8.280 nan 0.000 0.483 252 A N 1.938 124.803 122.820 0.075 0.000 2.448 252 A HA 0.495 4.816 4.320 0.002 0.000 0.239 252 A C 0.507 177.863 177.584 -0.380 0.000 1.080 252 A CA 0.316 52.232 52.037 -0.202 0.000 0.779 252 A CB -0.203 18.613 19.000 -0.307 0.000 1.026 252 A HN 0.918 nan 8.150 nan 0.000 0.499 253 G N 0.432 108.969 108.800 -0.438 0.000 2.782 253 G HA2 0.541 4.502 3.960 0.002 0.000 0.289 253 G HA3 0.541 4.502 3.960 0.002 0.000 0.289 253 G C -1.254 173.475 174.900 -0.286 0.000 1.463 253 G CA -0.255 44.651 45.100 -0.323 0.000 1.019 253 G HN 0.492 nan 8.290 nan 0.000 0.536 254 Y N 1.598 121.910 120.300 0.020 0.000 2.353 254 Y HA 0.441 4.992 4.550 0.002 0.000 0.340 254 Y C 1.099 176.998 175.900 -0.002 0.000 0.972 254 Y CA -1.094 57.017 58.100 0.017 0.000 1.157 254 Y CB 1.203 39.667 38.460 0.007 0.000 1.157 254 Y HN 0.313 nan 8.280 nan 0.000 0.495 255 R N 3.231 123.819 120.500 0.147 0.000 2.401 255 R HA 0.128 4.469 4.340 0.002 0.000 0.299 255 R C -0.186 176.156 176.300 0.070 0.000 1.064 255 R CA -0.362 55.786 56.100 0.081 0.000 1.000 255 R CB 0.501 30.837 30.300 0.060 0.000 0.973 255 R HN 0.599 nan 8.270 nan 0.000 0.438 256 Q N 1.895 121.724 119.800 0.048 0.000 2.221 256 Q HA 0.005 4.346 4.340 0.002 0.000 0.242 256 Q C 0.742 176.752 176.000 0.016 0.000 0.940 256 Q CA -0.372 55.447 55.803 0.028 0.000 0.896 256 Q CB 1.230 29.981 28.738 0.022 0.000 1.226 256 Q HN 0.436 nan 8.270 nan 0.000 0.463 257 Q N 1.485 121.289 119.800 0.005 0.000 2.135 257 Q HA -0.199 4.142 4.340 0.002 0.000 0.204 257 Q C 0.623 176.626 176.000 0.005 0.000 0.981 257 Q CA 2.327 58.131 55.803 0.002 0.000 0.856 257 Q CB -0.122 28.613 28.738 -0.005 0.000 0.902 257 Q HN 0.719 nan 8.270 nan 0.000 0.425 258 D N -2.179 118.224 120.400 0.005 0.000 2.371 258 D HA 0.074 4.714 4.640 0.002 0.000 0.234 258 D C 1.081 177.386 176.300 0.009 0.000 1.049 258 D CA 0.855 54.859 54.000 0.006 0.000 0.907 258 D CB -0.345 40.458 40.800 0.004 0.000 0.891 258 D HN 0.395 nan 8.370 nan 0.000 0.531 259 G N -0.390 108.417 108.800 0.013 0.000 2.217 259 G HA2 -0.301 3.659 3.960 0.002 0.000 0.246 259 G HA3 -0.301 3.659 3.960 0.002 0.000 0.246 259 G C 0.546 175.456 174.900 0.018 0.000 0.990 259 G CA 0.441 45.551 45.100 0.016 0.000 0.627 259 G HN 0.858 nan 8.290 nan 0.000 0.522 260 S N -0.967 114.743 115.700 0.016 0.000 2.661 260 S HA 0.774 5.245 4.470 0.002 0.000 0.265 260 S C -0.019 174.590 174.600 0.016 0.000 1.225 260 S CA 0.000 58.209 58.200 0.014 0.000 0.986 260 S CB 2.339 65.546 63.200 0.011 0.000 1.008 260 S HN 1.121 nan 8.310 nan 0.000 0.565 261 V N 1.056 120.972 119.914 0.003 0.000 2.638 261 V HA 0.535 4.656 4.120 0.002 0.000 0.306 261 V C -0.103 175.976 176.094 -0.024 0.000 1.052 261 V CA -0.803 61.495 62.300 -0.005 0.000 0.885 261 V CB 1.626 33.428 31.823 -0.034 0.000 0.999 261 V HN 0.948 nan 8.190 nan 0.000 0.424 262 R N 3.066 123.579 120.500 0.022 0.000 2.294 262 R HA 0.689 5.030 4.340 0.002 0.000 0.319 262 R C 0.469 176.742 176.300 -0.046 0.000 0.984 262 R CA 0.889 57.003 56.100 0.024 0.000 0.861 262 R CB 1.096 31.470 30.300 0.123 0.000 1.104 262 R HN 1.214 nan 8.270 nan 0.000 0.451 263 G N 2.905 111.599 108.800 -0.177 0.000 2.451 263 G HA2 -0.238 3.723 3.960 0.002 0.000 0.208 263 G HA3 -0.238 3.723 3.960 0.002 0.000 0.208 263 G C -1.354 173.197 174.900 -0.582 0.000 1.248 263 G CA -0.223 44.708 45.100 -0.282 0.000 0.989 263 G HN 0.638 nan 8.290 nan 0.000 0.559 264 D N 1.365 121.541 120.400 -0.372 0.000 2.339 264 D HA 0.535 5.176 4.640 0.002 0.000 0.241 264 D C -0.979 175.214 176.300 -0.178 0.000 1.183 264 D CA -1.942 51.847 54.000 -0.351 0.000 0.859 264 D CB 1.419 42.317 40.800 0.164 0.000 1.067 264 D HN -0.008 nan 8.370 nan 0.000 0.484 265 P HA -0.094 nan 4.420 nan 0.000 0.219 265 P C 0.851 178.161 177.300 0.017 0.000 1.146 265 P CA 0.894 63.954 63.100 -0.067 0.000 0.808 265 P CB 0.290 31.958 31.700 -0.052 0.000 0.779 266 A N -0.488 122.362 122.820 0.050 0.000 2.067 266 A HA -0.119 4.202 4.320 0.002 0.000 0.219 266 A C 1.649 179.299 177.584 0.110 0.000 1.158 266 A CA 1.336 53.441 52.037 0.114 0.000 0.661 266 A CB -0.852 18.242 19.000 0.156 0.000 0.801 266 A HN 0.150 nan 8.150 nan 0.000 0.452 267 N N -0.333 118.411 118.700 0.073 0.000 2.251 267 N HA 0.126 4.867 4.740 0.002 0.000 0.217 267 N C 1.134 176.655 175.510 0.018 0.000 1.124 267 N CA 0.222 53.306 53.050 0.056 0.000 0.843 267 N CB 0.550 39.066 38.487 0.048 0.000 1.024 267 N HN 0.204 nan 8.380 nan 0.000 0.501 268 V N 1.012 120.939 119.914 0.022 0.000 2.287 268 V HA -0.246 3.875 4.120 0.002 0.000 0.248 268 V C 2.426 178.539 176.094 0.032 0.000 1.053 268 V CA 1.795 64.107 62.300 0.020 0.000 1.027 268 V CB -0.290 31.552 31.823 0.032 0.000 0.646 268 V HN 0.384 nan 8.190 nan 0.000 0.447 269 E N -0.266 119.962 120.200 0.047 0.000 2.031 269 E HA -0.258 4.093 4.350 0.002 0.000 0.193 269 E C 2.163 178.720 176.600 -0.072 0.000 0.994 269 E CA 1.729 58.142 56.400 0.022 0.000 0.800 269 E CB -0.179 29.589 29.700 0.112 0.000 0.752 269 E HN 0.474 nan 8.360 nan 0.000 0.447 270 I N 0.866 121.406 120.570 -0.051 0.000 2.286 270 I HA -0.210 3.961 4.170 0.002 0.000 0.248 270 I C 2.061 178.141 176.117 -0.061 0.000 1.115 270 I CA 1.533 62.770 61.300 -0.105 0.000 1.392 270 I CB -0.434 37.559 38.000 -0.011 0.000 1.065 270 I HN 0.104 nan 8.210 nan 0.000 0.418 271 T N 0.262 114.810 114.554 -0.010 0.000 2.674 271 T HA -0.199 4.152 4.350 0.002 0.000 0.265 271 T C 1.774 176.567 174.700 0.155 0.000 1.039 271 T CA 1.910 64.052 62.100 0.070 0.000 1.150 271 T CB -0.280 68.616 68.868 0.047 0.000 0.864 271 T HN 0.449 nan 8.240 nan 0.000 0.427 272 E N 0.505 120.761 120.200 0.094 0.000 2.153 272 E HA -0.035 4.316 4.350 0.002 0.000 0.194 272 E C 2.193 178.835 176.600 0.070 0.000 0.988 272 E CA 0.664 57.120 56.400 0.093 0.000 0.811 272 E CB -0.237 29.495 29.700 0.054 0.000 0.746 272 E HN 0.401 nan 8.360 nan 0.000 0.466 273 L N 0.092 121.318 121.223 0.005 0.000 2.056 273 L HA -0.224 4.117 4.340 0.002 0.000 0.207 273 L C 2.496 179.454 176.870 0.146 0.000 1.078 273 L CA 0.737 55.596 54.840 0.032 0.000 0.749 273 L CB -0.300 41.673 42.059 -0.144 0.000 0.901 273 L HN 0.331 nan 8.230 nan 0.000 0.433 274 C N -0.095 119.253 119.300 0.080 0.000 2.429 274 C HA -0.156 4.305 4.460 0.002 0.000 0.277 274 C C 2.702 177.872 174.990 0.301 0.000 1.262 274 C CA 0.483 59.560 59.018 0.099 0.000 1.733 274 C CB -0.647 27.040 27.740 -0.089 0.000 2.010 274 C HN 0.424 nan 8.230 nan 0.000 0.483 275 I N 0.507 121.292 120.570 0.359 0.000 2.179 275 I HA -0.282 3.889 4.170 0.002 0.000 0.242 275 I C 2.680 178.866 176.117 0.114 0.000 1.088 275 I CA 1.603 63.058 61.300 0.258 0.000 1.357 275 I CB -0.664 37.441 38.000 0.175 0.000 1.051 275 I HN 0.458 nan 8.210 nan 0.000 0.409 276 Q N -0.157 119.685 119.800 0.070 0.000 2.181 276 Q HA -0.202 4.139 4.340 0.002 0.000 0.205 276 Q C 1.517 177.413 176.000 -0.174 0.000 0.980 276 Q CA 1.115 56.882 55.803 -0.059 0.000 0.862 276 Q CB -0.150 28.530 28.738 -0.095 0.000 0.905 276 Q HN 0.633 nan 8.270 nan 0.000 0.429 277 H N -1.646 117.406 119.070 -0.029 0.000 2.536 277 H HA 0.158 4.715 4.556 0.001 0.000 0.276 277 H C 0.959 176.256 175.328 -0.050 0.000 1.019 277 H CA 0.771 56.774 56.048 -0.074 0.000 1.159 277 H CB 0.842 30.508 29.762 -0.161 0.000 1.373 277 H HN 0.483 nan 8.280 nan 0.000 0.584 278 G N 0.749 109.584 108.800 0.058 0.000 2.184 278 G HA2 -0.223 3.738 3.960 0.002 0.000 0.206 278 G HA3 -0.223 3.738 3.960 0.002 0.000 0.206 278 G C -0.221 174.743 174.900 0.107 0.000 0.995 278 G CA -0.144 44.981 45.100 0.041 0.000 0.651 278 G HN 0.397 nan 8.290 nan 0.000 0.511 279 W N 3.215 124.488 121.300 -0.046 0.000 2.335 279 W HA 0.670 5.331 4.660 0.001 0.000 0.306 279 W C 0.219 176.726 176.519 -0.021 0.000 1.216 279 W CA -0.151 57.170 57.345 -0.039 0.000 1.237 279 W CB 0.785 30.227 29.460 -0.031 0.000 1.243 279 W HN 0.037 nan 8.180 nan 0.000 0.493 280 T N 10.053 124.348 114.554 -0.431 0.000 2.752 280 T HA 0.166 4.517 4.350 0.002 0.000 0.295 280 T C -1.907 172.066 174.700 -1.212 0.000 0.923 280 T CA -0.725 61.036 62.100 -0.566 0.000 1.112 280 T CB 0.521 69.192 68.868 -0.328 0.000 0.884 280 T HN 0.299 nan 8.240 nan 0.000 0.525 281 P HA 0.318 nan 4.420 nan 0.000 0.274 281 P C 0.411 177.296 177.300 -0.690 0.000 1.256 281 P CA -0.375 61.864 63.100 -1.434 0.000 0.795 281 P CB 0.819 32.045 31.700 -0.788 0.000 1.038 282 G N 0.442 109.041 108.800 -0.336 0.000 2.641 282 G HA2 0.304 4.265 3.960 0.002 0.000 0.239 282 G HA3 0.304 4.265 3.960 0.002 0.000 0.239 282 G C 0.220 174.916 174.900 -0.340 0.000 1.402 282 G CA -0.473 44.543 45.100 -0.140 0.000 1.046 282 G HN 0.714 nan 8.290 nan 0.000 0.565 283 N N -0.980 117.622 118.700 -0.163 0.000 2.381 283 N HA 0.208 4.949 4.740 0.002 0.000 0.257 283 N C 0.311 175.833 175.510 0.021 0.000 1.409 283 N CA 0.127 53.038 53.050 -0.232 0.000 0.836 283 N CB 0.364 38.723 38.487 -0.214 0.000 1.384 283 N HN 0.670 nan 8.380 nan 0.000 0.490 284 G N 0.283 109.190 108.800 0.177 0.000 2.531 284 G HA2 0.400 4.361 3.960 0.002 0.000 0.313 284 G HA3 0.400 4.361 3.960 0.002 0.000 0.313 284 G C 0.447 175.429 174.900 0.137 0.000 1.238 284 G CA -0.710 44.482 45.100 0.153 0.000 0.994 284 G HN 0.147 nan 8.290 nan 0.000 0.493 285 R N -1.286 119.191 120.500 -0.038 0.000 2.254 285 R HA 0.154 4.495 4.340 0.002 0.000 0.195 285 R C -0.199 175.649 176.300 -0.753 0.000 0.957 285 R CA 0.588 56.477 56.100 -0.351 0.000 1.024 285 R CB 0.210 30.212 30.300 -0.497 0.000 0.952 285 R HN 0.378 nan 8.270 nan 0.000 0.484 286 F N 0.785 120.663 119.950 -0.121 0.000 2.623 286 F HA 0.263 4.791 4.527 0.002 0.000 0.361 286 F C -0.678 174.988 175.800 -0.223 0.000 1.469 286 F CA -1.188 56.452 58.000 -0.601 0.000 1.126 286 F CB 0.580 39.034 39.000 -0.910 0.000 1.221 286 F HN -0.282 nan 8.300 nan 0.000 0.536 287 D N 1.625 122.132 120.400 0.179 0.000 2.325 287 D HA 0.173 4.814 4.640 0.002 0.000 0.251 287 D C 0.208 176.729 176.300 0.368 0.000 1.196 287 D CA 0.183 54.367 54.000 0.308 0.000 0.866 287 D CB 2.189 43.231 40.800 0.404 0.000 1.101 287 D HN -0.055 nan 8.370 nan 0.000 0.476 288 V N 4.154 124.264 119.914 0.327 0.000 2.485 288 V HA -0.024 4.097 4.120 0.002 0.000 0.287 288 V C 1.006 177.119 176.094 0.032 0.000 1.022 288 V CA -0.154 62.247 62.300 0.167 0.000 1.067 288 V CB 0.207 32.088 31.823 0.097 0.000 0.967 288 V HN 0.345 nan 8.190 nan 0.000 0.479 289 L N 8.552 129.711 121.223 -0.107 0.000 2.417 289 L HA 0.335 4.676 4.340 0.002 0.000 0.268 289 L C -1.614 175.031 176.870 -0.375 0.000 1.158 289 L CA -1.374 53.269 54.840 -0.328 0.000 0.819 289 L CB 0.981 42.863 42.059 -0.296 0.000 1.112 289 L HN 0.486 nan 8.230 nan 0.000 0.458 290 P HA 0.163 nan 4.420 nan 0.000 0.276 290 P C -1.029 176.092 177.300 -0.299 0.000 1.252 290 P CA -0.447 62.382 63.100 -0.452 0.000 0.802 290 P CB 0.911 32.194 31.700 -0.695 0.000 1.035 291 L N 1.257 122.389 121.223 -0.151 0.000 2.312 291 L HA 0.279 4.620 4.340 0.002 0.000 0.281 291 L C 0.354 177.173 176.870 -0.085 0.000 1.070 291 L CA -0.902 53.900 54.840 -0.062 0.000 0.805 291 L CB 0.729 42.827 42.059 0.065 0.000 1.174 291 L HN 0.223 nan 8.230 nan 0.000 0.434 292 L N 5.502 126.657 121.223 -0.113 0.000 2.297 292 L HA 0.444 4.785 4.340 0.002 0.000 0.277 292 L C -0.506 176.243 176.870 -0.202 0.000 1.040 292 L CA -0.022 54.658 54.840 -0.266 0.000 0.867 292 L CB 0.660 42.490 42.059 -0.381 0.000 1.244 292 L HN 0.380 nan 8.230 nan 0.000 0.433 293 L N 3.920 125.085 121.223 -0.097 0.000 2.309 293 L HA 0.539 4.880 4.340 0.002 0.000 0.282 293 L C -0.097 176.725 176.870 -0.080 0.000 1.036 293 L CA -0.458 54.367 54.840 -0.026 0.000 0.806 293 L CB 1.613 43.693 42.059 0.034 0.000 1.220 293 L HN 0.547 nan 8.230 nan 0.000 0.429 294 Q N 2.434 122.232 119.800 -0.003 0.000 2.327 294 Q HA 0.650 4.991 4.340 0.002 0.000 0.270 294 Q C -1.000 174.981 176.000 -0.032 0.000 1.022 294 Q CA -0.538 55.269 55.803 0.006 0.000 0.773 294 Q CB 2.050 30.910 28.738 0.203 0.000 1.251 294 Q HN 0.784 nan 8.270 nan 0.000 0.457 295 A N 4.964 127.706 122.820 -0.130 0.000 2.286 295 A HA 0.640 4.961 4.320 0.002 0.000 0.286 295 A C -2.416 174.904 177.584 -0.439 0.000 1.097 295 A CA -1.685 50.105 52.037 -0.412 0.000 0.821 295 A CB 0.175 19.049 19.000 -0.210 0.000 1.076 295 A HN 0.638 nan 8.150 nan 0.000 0.490 296 P HA 0.018 nan 4.420 nan 0.000 0.260 296 P C -0.690 176.501 177.300 -0.181 0.000 1.172 296 P CA 0.897 63.770 63.100 -0.379 0.000 0.760 296 P CB 0.087 31.552 31.700 -0.391 0.000 0.773 297 D N 0.652 120.994 120.400 -0.097 0.000 2.837 297 D HA -0.192 4.449 4.640 0.002 0.000 0.230 297 D C -0.227 176.055 176.300 -0.030 0.000 1.152 297 D CA 1.286 55.261 54.000 -0.042 0.000 0.736 297 D CB -0.831 39.947 40.800 -0.036 0.000 1.084 297 D HN 0.571 nan 8.370 nan 0.000 0.429 298 E N -0.152 120.028 120.200 -0.034 0.000 2.367 298 E HA 0.392 4.743 4.350 0.002 0.000 0.273 298 E C -2.422 174.174 176.600 -0.006 0.000 0.903 298 E CA -1.777 54.609 56.400 -0.024 0.000 0.764 298 E CB 2.623 32.295 29.700 -0.047 0.000 1.252 298 E HN -0.107 nan 8.360 nan 0.000 0.446 299 P HA 0.101 nan 4.420 nan 0.000 0.269 299 P C -2.501 174.713 177.300 -0.143 0.000 1.215 299 P CA -1.107 61.981 63.100 -0.020 0.000 0.780 299 P CB -0.180 31.525 31.700 0.008 0.000 0.898 300 P HA 0.163 nan 4.420 nan 0.000 0.272 300 P C -0.485 176.557 177.300 -0.431 0.000 1.223 300 P CA 0.254 63.003 63.100 -0.585 0.000 0.784 300 P CB 0.923 31.753 31.700 -1.450 0.000 0.923 301 E N 0.819 120.839 120.200 -0.301 0.000 2.212 301 E HA 0.404 4.755 4.350 0.002 0.000 0.268 301 E C -0.751 175.604 176.600 -0.409 0.000 0.902 301 E CA -1.068 55.152 56.400 -0.300 0.000 0.779 301 E CB 1.237 30.834 29.700 -0.171 0.000 1.172 301 E HN 0.248 nan 8.360 nan 0.000 0.409 302 L N 2.956 123.843 121.223 -0.560 0.000 2.349 302 L HA 0.418 4.759 4.340 0.002 0.000 0.275 302 L C -1.003 175.319 176.870 -0.913 0.000 1.115 302 L CA 0.203 54.725 54.840 -0.529 0.000 0.820 302 L CB -0.183 41.671 42.059 -0.343 0.000 1.135 302 L HN 0.497 nan 8.230 nan 0.000 0.445 303 F N 3.992 123.697 119.950 -0.408 0.000 2.574 303 F HA 0.472 5.000 4.527 0.001 0.000 0.313 303 F C -0.388 175.119 175.800 -0.488 0.000 1.130 303 F CA -0.589 57.018 58.000 -0.656 0.000 0.936 303 F CB 1.487 39.772 39.000 -1.191 0.000 1.219 303 F HN 0.102 nan 8.300 nan 0.000 0.445 304 L N 4.389 125.483 121.223 -0.215 0.000 2.272 304 L HA 0.462 4.803 4.340 0.002 0.000 0.289 304 L C -0.516 176.458 176.870 0.173 0.000 1.032 304 L CA -0.704 54.118 54.840 -0.030 0.000 0.810 304 L CB 1.263 43.332 42.059 0.016 0.000 1.205 304 L HN 0.503 nan 8.230 nan 0.000 0.422 305 L N 5.663 127.013 121.223 0.211 0.000 2.462 305 L HA 0.166 4.507 4.340 0.002 0.000 0.272 305 L C -1.923 175.054 176.870 0.179 0.000 1.166 305 L CA -1.618 53.383 54.840 0.269 0.000 0.880 305 L CB 0.137 42.278 42.059 0.137 0.000 1.142 305 L HN 0.308 nan 8.230 nan 0.000 0.473 306 P HA 0.047 nan 4.420 nan 0.000 0.263 306 P C -1.999 175.350 177.300 0.081 0.000 1.195 306 P CA -0.887 62.282 63.100 0.116 0.000 0.762 306 P CB 0.378 32.132 31.700 0.090 0.000 0.799 307 P HA -0.233 nan 4.420 nan 0.000 0.217 307 P C 1.359 178.690 177.300 0.052 0.000 1.148 307 P CA 1.322 64.463 63.100 0.068 0.000 0.828 307 P CB -0.179 31.563 31.700 0.070 0.000 0.783 308 E N -0.044 120.183 120.200 0.044 0.000 2.265 308 E HA -0.140 4.211 4.350 0.002 0.000 0.196 308 E C 1.676 178.292 176.600 0.025 0.000 0.996 308 E CA 1.037 57.456 56.400 0.031 0.000 0.832 308 E CB -1.059 28.657 29.700 0.026 0.000 0.756 308 E HN 0.326 nan 8.360 nan 0.000 0.491 309 L N 0.984 122.223 121.223 0.027 0.000 2.446 309 L HA 0.101 4.442 4.340 0.002 0.000 0.219 309 L C 0.656 177.542 176.870 0.025 0.000 1.116 309 L CA 0.066 54.916 54.840 0.017 0.000 0.844 309 L CB 0.492 42.551 42.059 -0.000 0.000 0.970 309 L HN -0.097 nan 8.230 nan 0.000 0.457 310 V N 2.150 122.084 119.914 0.033 0.000 2.304 310 V HA 0.143 4.264 4.120 0.002 0.000 0.262 310 V C 0.035 176.162 176.094 0.054 0.000 1.061 310 V CA -0.505 61.817 62.300 0.037 0.000 0.872 310 V CB 1.171 33.011 31.823 0.029 0.000 1.077 310 V HN 0.047 nan 8.190 nan 0.000 0.480 311 L N 5.782 127.043 121.223 0.062 0.000 2.360 311 L HA 0.429 4.770 4.340 0.002 0.000 0.276 311 L C 0.220 177.133 176.870 0.071 0.000 1.121 311 L CA 0.807 55.678 54.840 0.053 0.000 0.845 311 L CB 0.351 42.438 42.059 0.047 0.000 1.143 311 L HN 0.662 nan 8.230 nan 0.000 0.452 312 E N 3.230 123.450 120.200 0.034 0.000 2.320 312 E HA 0.647 4.997 4.350 0.002 0.000 0.264 312 E C -1.458 175.088 176.600 -0.089 0.000 0.923 312 E CA -1.065 55.349 56.400 0.024 0.000 0.796 312 E CB 2.462 32.201 29.700 0.066 0.000 1.262 312 E HN 0.346 nan 8.360 nan 0.000 0.428 313 V N 2.820 122.643 119.914 -0.152 0.000 2.443 313 V HA 0.322 4.442 4.120 0.002 0.000 0.293 313 V C -2.344 173.665 176.094 -0.142 0.000 1.021 313 V CA -1.802 60.341 62.300 -0.262 0.000 0.848 313 V CB 1.604 33.003 31.823 -0.706 0.000 0.998 313 V HN 0.555 nan 8.190 nan 0.000 0.424 314 P HA 0.291 nan 4.420 nan 0.000 0.276 314 P C -0.868 176.428 177.300 -0.007 0.000 1.230 314 P CA -0.171 62.891 63.100 -0.062 0.000 0.776 314 P CB 1.188 32.861 31.700 -0.044 0.000 0.888 315 L N 3.617 124.873 121.223 0.056 0.000 2.276 315 L HA 0.415 4.756 4.340 0.002 0.000 0.286 315 L C 1.119 178.152 176.870 0.272 0.000 1.061 315 L CA -0.201 54.744 54.840 0.174 0.000 0.807 315 L CB 0.575 42.807 42.059 0.289 0.000 1.177 315 L HN 0.514 nan 8.230 nan 0.000 0.429 316 E N 1.951 122.273 120.200 0.203 0.000 2.429 316 E HA 0.429 4.780 4.350 0.002 0.000 0.276 316 E C -1.365 175.229 176.600 -0.010 0.000 0.953 316 E CA -0.957 55.567 56.400 0.206 0.000 0.787 316 E CB 2.324 32.120 29.700 0.160 0.000 1.307 316 E HN 0.466 nan 8.360 nan 0.000 0.458 317 H N 1.277 120.191 119.070 -0.260 0.000 2.492 317 H HA 0.243 4.800 4.556 0.002 0.000 0.345 317 H C -1.778 173.257 175.328 -0.487 0.000 1.136 317 H CA -2.299 53.445 56.048 -0.507 0.000 1.202 317 H CB 2.096 31.459 29.762 -0.665 0.000 1.524 317 H HN 0.431 nan 8.280 nan 0.000 0.506 318 P HA -0.128 nan 4.420 nan 0.000 0.218 318 P C 0.992 178.126 177.300 -0.276 0.000 1.149 318 P CA 1.770 64.390 63.100 -0.800 0.000 0.817 318 P CB 0.449 31.633 31.700 -0.861 0.000 0.785 319 T N -4.082 110.462 114.554 -0.016 0.000 3.019 319 T HA 0.181 4.532 4.350 0.002 0.000 0.247 319 T C 0.973 175.640 174.700 -0.055 0.000 0.992 319 T CA -0.210 61.892 62.100 0.003 0.000 1.036 319 T CB -0.740 68.141 68.868 0.022 0.000 1.063 319 T HN -0.074 nan 8.240 nan 0.000 0.476 320 L N 3.324 124.463 121.223 -0.140 0.000 2.454 320 L HA 0.308 4.649 4.340 0.002 0.000 0.284 320 L C 1.139 177.681 176.870 -0.548 0.000 1.139 320 L CA -0.571 53.921 54.840 -0.580 0.000 0.911 320 L CB 0.538 41.914 42.059 -1.138 0.000 1.262 320 L HN 0.238 nan 8.230 nan 0.000 0.453 321 E N 2.683 122.695 120.200 -0.314 0.000 2.118 321 E HA -0.243 4.108 4.350 0.002 0.000 0.195 321 E C 1.711 178.273 176.600 -0.064 0.000 0.992 321 E CA 1.419 57.746 56.400 -0.122 0.000 0.804 321 E CB -0.229 29.471 29.700 0.001 0.000 0.741 321 E HN 0.785 nan 8.360 nan 0.000 0.458 322 W N -0.036 121.321 121.300 0.094 0.000 2.595 322 W HA 0.086 4.747 4.660 0.002 0.000 0.257 322 W C 1.359 177.938 176.519 0.100 0.000 1.267 322 W CA -0.149 57.240 57.345 0.074 0.000 1.300 322 W CB -0.951 28.531 29.460 0.036 0.000 1.120 322 W HN -0.013 nan 8.180 nan 0.000 0.618 323 F N 2.995 122.713 119.950 -0.387 0.000 2.126 323 F HA -0.144 4.384 4.527 0.001 0.000 0.299 323 F C 2.713 178.535 175.800 0.036 0.000 1.096 323 F CA 3.077 60.958 58.000 -0.199 0.000 1.255 323 F CB -0.511 38.237 39.000 -0.419 0.000 0.997 323 F HN -0.083 nan 8.300 nan 0.000 0.479 324 A N -0.016 122.954 122.820 0.249 0.000 2.024 324 A HA -0.100 4.221 4.320 0.002 0.000 0.220 324 A C 2.243 179.897 177.584 0.116 0.000 1.164 324 A CA 1.493 53.641 52.037 0.186 0.000 0.643 324 A CB -1.365 17.714 19.000 0.133 0.000 0.806 324 A HN 0.458 nan 8.150 nan 0.000 0.451 325 A N -0.432 122.464 122.820 0.127 0.000 2.119 325 A HA 0.133 4.454 4.320 0.002 0.000 0.217 325 A C 1.897 179.527 177.584 0.077 0.000 1.153 325 A CA 0.942 53.044 52.037 0.108 0.000 0.692 325 A CB -0.500 18.586 19.000 0.143 0.000 0.799 325 A HN 0.485 nan 8.150 nan 0.000 0.458 326 L N -1.003 120.242 121.223 0.038 0.000 2.362 326 L HA 0.002 4.343 4.340 0.002 0.000 0.219 326 L C 1.799 178.693 176.870 0.041 0.000 1.134 326 L CA 0.649 55.487 54.840 -0.004 0.000 0.807 326 L CB -0.583 41.381 42.059 -0.159 0.000 0.927 326 L HN 0.571 nan 8.230 nan 0.000 0.447 327 G N 0.619 109.445 108.800 0.043 0.000 2.198 327 G HA2 -0.283 3.678 3.960 0.002 0.000 0.260 327 G HA3 -0.283 3.678 3.960 0.002 0.000 0.260 327 G C 0.180 175.092 174.900 0.019 0.000 1.025 327 G CA -0.019 45.115 45.100 0.056 0.000 0.769 327 G HN 0.257 nan 8.290 nan 0.000 0.507 328 L N -0.263 120.941 121.223 -0.031 0.000 2.418 328 L HA 0.793 5.134 4.340 0.002 0.000 0.265 328 L C 1.091 177.755 176.870 -0.345 0.000 1.143 328 L CA -0.568 54.170 54.840 -0.171 0.000 0.809 328 L CB 0.930 42.992 42.059 0.006 0.000 1.124 328 L HN 0.578 nan 8.230 nan 0.000 0.456 329 R N 1.209 121.299 120.500 -0.683 0.000 2.728 329 R HA 0.466 4.807 4.340 0.002 0.000 0.274 329 R C -2.229 173.991 176.300 -0.134 0.000 1.030 329 R CA -0.985 54.877 56.100 -0.397 0.000 0.876 329 R CB 1.685 31.693 30.300 -0.487 0.000 1.259 329 R HN 0.685 nan 8.270 nan 0.000 0.468 330 W N 1.563 122.815 121.300 -0.080 0.000 3.137 330 W HA 0.383 5.044 4.660 0.002 0.000 0.324 330 W C -1.233 175.376 176.519 0.149 0.000 1.253 330 W CA -0.984 56.415 57.345 0.089 0.000 1.183 330 W CB 1.972 31.389 29.460 -0.072 0.000 1.424 330 W HN 0.683 nan 8.180 nan 0.000 0.566 331 Y N 0.940 121.101 120.300 -0.231 0.000 2.300 331 Y HA 0.569 5.120 4.550 0.002 0.000 0.328 331 Y C 0.826 176.932 175.900 0.344 0.000 1.270 331 Y CA 0.046 58.136 58.100 -0.017 0.000 1.352 331 Y CB 0.260 38.583 38.460 -0.227 0.000 1.286 331 Y HN 0.353 nan 8.280 nan 0.000 0.536 332 A N 2.093 125.165 122.820 0.420 0.000 1.929 332 A HA 0.015 4.336 4.320 0.002 0.000 0.216 332 A C 0.613 178.527 177.584 0.551 0.000 1.176 332 A CA 0.601 52.920 52.037 0.470 0.000 0.628 332 A CB -0.388 18.761 19.000 0.247 0.000 0.816 332 A HN 0.686 nan 8.150 nan 0.000 0.444 333 L N 2.001 123.510 121.223 0.476 0.000 2.264 333 L HA 0.389 4.730 4.340 0.002 0.000 0.287 333 L C -2.517 174.532 176.870 0.299 0.000 1.039 333 L CA -2.211 52.826 54.840 0.329 0.000 0.829 333 L CB 1.481 43.664 42.059 0.206 0.000 1.211 333 L HN 0.006 nan 8.230 nan 0.000 0.427 334 P HA 0.276 nan 4.420 nan 0.000 0.288 334 P C -1.300 175.920 177.300 -0.132 0.000 1.363 334 P CA -0.292 62.698 63.100 -0.183 0.000 0.837 334 P CB 1.233 32.396 31.700 -0.895 0.000 0.981 335 A N 4.752 127.507 122.820 -0.107 0.000 2.586 335 A HA 0.377 4.697 4.320 0.002 0.000 0.320 335 A C -0.022 177.345 177.584 -0.362 0.000 1.281 335 A CA -0.668 51.226 52.037 -0.239 0.000 0.775 335 A CB 0.499 19.380 19.000 -0.198 0.000 1.122 335 A HN 0.301 nan 8.150 nan 0.000 0.470 336 V N 2.724 122.270 119.914 -0.614 0.000 2.540 336 V HA 0.148 4.269 4.120 0.002 0.000 0.297 336 V C 1.291 176.978 176.094 -0.679 0.000 1.024 336 V CA 1.412 63.311 62.300 -0.668 0.000 1.105 336 V CB 0.841 32.098 31.823 -0.944 0.000 0.938 336 V HN 1.061 nan 8.190 nan 0.000 0.482 337 S N 1.643 117.157 115.700 -0.309 0.000 2.733 337 S HA 0.058 4.528 4.470 0.002 0.000 0.247 337 S C 0.859 175.445 174.600 -0.023 0.000 1.043 337 S CA -0.008 58.094 58.200 -0.164 0.000 1.066 337 S CB -0.067 63.073 63.200 -0.101 0.000 1.045 337 S HN 0.811 nan 8.310 nan 0.000 0.586 338 N N 1.128 119.828 118.700 -0.001 0.000 2.203 338 N HA 0.287 5.028 4.740 0.002 0.000 0.207 338 N C 0.040 175.618 175.510 0.114 0.000 1.130 338 N CA -0.271 52.819 53.050 0.067 0.000 0.861 338 N CB -0.267 38.264 38.487 0.074 0.000 1.005 338 N HN 0.381 nan 8.380 nan 0.000 0.507 339 M N 0.600 120.288 119.600 0.146 0.000 2.359 339 M HA 0.331 4.812 4.480 0.002 0.000 0.322 339 M C -0.373 176.085 176.300 0.263 0.000 1.166 339 M CA -0.847 54.592 55.300 0.231 0.000 1.067 339 M CB 2.094 34.874 32.600 0.300 0.000 1.523 339 M HN 0.038 nan 8.290 nan 0.000 0.467 340 L N 2.627 123.995 121.223 0.241 0.000 2.295 340 L HA 0.514 4.855 4.340 0.002 0.000 0.285 340 L C -1.296 175.715 176.870 0.234 0.000 1.035 340 L CA -0.949 54.021 54.840 0.217 0.000 0.806 340 L CB 1.142 43.282 42.059 0.135 0.000 1.214 340 L HN 0.571 nan 8.230 nan 0.000 0.426 341 L N 5.060 126.420 121.223 0.229 0.000 2.264 341 L HA 0.417 4.758 4.340 0.002 0.000 0.289 341 L C -0.437 176.484 176.870 0.086 0.000 1.044 341 L CA 0.263 55.133 54.840 0.050 0.000 0.807 341 L CB 1.236 43.308 42.059 0.022 0.000 1.192 341 L HN 0.711 nan 8.230 nan 0.000 0.425 342 E N 6.094 126.261 120.200 -0.055 0.000 2.145 342 E HA 0.501 4.852 4.350 0.002 0.000 0.270 342 E C -1.506 175.030 176.600 -0.106 0.000 0.906 342 E CA -0.490 55.902 56.400 -0.014 0.000 0.761 342 E CB 0.954 30.674 29.700 0.032 0.000 1.116 342 E HN 0.723 nan 8.360 nan 0.000 0.408 343 I N 3.602 124.114 120.570 -0.096 0.000 2.468 343 I HA 0.302 4.473 4.170 0.002 0.000 0.285 343 I C 0.624 176.538 176.117 -0.338 0.000 1.039 343 I CA -0.765 60.333 61.300 -0.336 0.000 1.074 343 I CB 2.010 39.747 38.000 -0.438 0.000 1.228 343 I HN 0.877 nan 8.210 nan 0.000 0.436 344 G N 4.270 112.893 108.800 -0.295 0.000 2.390 344 G HA2 -0.112 3.849 3.960 0.002 0.000 0.299 344 G HA3 -0.112 3.849 3.960 0.002 0.000 0.299 344 G C 1.041 176.043 174.900 0.170 0.000 1.002 344 G CA 0.854 45.994 45.100 0.066 0.000 0.979 344 G HN 1.547 nan 8.290 nan 0.000 0.513 345 G N -1.929 106.922 108.800 0.086 0.000 2.253 345 G HA2 -0.260 3.701 3.960 0.002 0.000 0.251 345 G HA3 -0.260 3.701 3.960 0.002 0.000 0.251 345 G C 0.561 175.460 174.900 -0.001 0.000 0.998 345 G CA 0.515 45.667 45.100 0.086 0.000 0.621 345 G HN 1.291 nan 8.290 nan 0.000 0.524 346 L N 0.878 122.047 121.223 -0.090 0.000 2.371 346 L HA 0.581 4.922 4.340 0.002 0.000 0.272 346 L C 0.331 177.035 176.870 -0.276 0.000 1.124 346 L CA -0.320 54.353 54.840 -0.277 0.000 0.816 346 L CB 1.053 42.839 42.059 -0.456 0.000 1.129 346 L HN 0.215 nan 8.230 nan 0.000 0.448 347 E N 2.530 122.495 120.200 -0.391 0.000 2.210 347 E HA 0.407 4.758 4.350 0.002 0.000 0.266 347 E C -1.539 174.798 176.600 -0.439 0.000 0.883 347 E CA -0.450 55.797 56.400 -0.256 0.000 0.761 347 E CB 1.963 31.592 29.700 -0.120 0.000 1.156 347 E HN 0.273 nan 8.360 nan 0.000 0.412 348 F N 3.204 123.144 119.950 -0.016 0.000 2.359 348 F HA 0.295 4.823 4.527 0.001 0.000 0.370 348 F C -1.829 174.018 175.800 0.078 0.000 1.077 348 F CA -2.122 55.893 58.000 0.024 0.000 1.136 348 F CB 1.400 40.398 39.000 -0.003 0.000 1.387 348 F HN 0.358 nan 8.300 nan 0.000 0.468 349 P HA -0.086 nan 4.420 nan 0.000 0.222 349 P C -0.011 177.420 177.300 0.217 0.000 1.147 349 P CA 0.778 63.981 63.100 0.172 0.000 0.790 349 P CB 0.425 32.198 31.700 0.122 0.000 0.780 350 A N -0.163 122.830 122.820 0.288 0.000 2.409 350 A HA 0.711 5.032 4.320 0.002 0.000 0.300 350 A C -0.327 177.508 177.584 0.419 0.000 1.273 350 A CA -0.343 51.887 52.037 0.322 0.000 0.774 350 A CB 0.517 19.681 19.000 0.274 0.000 1.144 350 A HN 0.012 nan 8.150 nan 0.000 0.472 351 A N 4.225 127.244 122.820 0.331 0.000 3.277 351 A HA 0.619 4.940 4.320 0.002 0.000 0.281 351 A C -3.057 174.678 177.584 0.253 0.000 1.179 351 A CA -0.887 51.302 52.037 0.253 0.000 0.879 351 A CB 0.427 19.561 19.000 0.223 0.000 1.374 351 A HN 0.513 nan 8.150 nan 0.000 0.590 352 P HA 0.446 nan 4.420 nan 0.000 0.268 352 P C -0.714 176.600 177.300 0.022 0.000 1.204 352 P CA 0.401 63.472 63.100 -0.048 0.000 0.768 352 P CB 0.338 31.970 31.700 -0.113 0.000 0.842 353 F N -0.298 119.594 119.950 -0.097 0.000 2.620 353 F HA 0.812 5.340 4.527 0.001 0.000 0.320 353 F C -0.627 175.095 175.800 -0.130 0.000 1.069 353 F CA -1.189 56.759 58.000 -0.086 0.000 0.953 353 F CB 1.583 40.400 39.000 -0.305 0.000 1.322 353 F HN 0.437 nan 8.300 nan 0.000 0.479 354 S N -0.263 115.539 115.700 0.169 0.000 2.547 354 S HA 0.905 5.376 4.470 0.002 0.000 0.270 354 S C -0.814 173.751 174.600 -0.060 0.000 1.150 354 S CA -0.188 58.034 58.200 0.037 0.000 0.850 354 S CB 1.380 64.659 63.200 0.132 0.000 1.118 354 S HN 1.518 nan 8.310 nan 0.000 0.461 355 G N -0.030 108.686 108.800 -0.139 0.000 3.382 355 G HA2 0.752 4.713 3.960 0.002 0.000 0.183 355 G HA3 0.752 4.713 3.960 0.002 0.000 0.183 355 G C -1.488 173.425 174.900 0.021 0.000 1.246 355 G CA -0.227 44.715 45.100 -0.262 0.000 0.828 355 G HN 1.207 nan 8.290 nan 0.000 0.728 356 W N -1.659 119.643 121.300 0.003 0.000 3.075 356 W HA 0.795 5.456 4.660 0.002 0.000 0.334 356 W C -1.765 174.754 176.519 0.000 0.000 1.243 356 W CA -2.061 55.303 57.345 0.032 0.000 1.170 356 W CB 0.479 29.998 29.460 0.099 0.000 1.452 356 W HN 0.386 nan 8.180 nan 0.000 0.572 357 Y N 2.713 123.205 120.300 0.320 0.000 2.411 357 Y HA 0.272 4.823 4.550 0.001 0.000 0.333 357 Y C 0.860 176.830 175.900 0.117 0.000 1.186 357 Y CA -0.462 57.714 58.100 0.127 0.000 1.381 357 Y CB 1.150 39.597 38.460 -0.021 0.000 1.273 357 Y HN 0.440 nan 8.280 nan 0.000 0.546 358 M N 2.669 122.432 119.600 0.271 0.000 2.157 358 M HA 0.191 4.672 4.480 0.002 0.000 0.354 358 M C 1.053 177.384 176.300 0.051 0.000 1.170 358 M CA -0.254 55.137 55.300 0.152 0.000 1.060 358 M CB 1.046 33.707 32.600 0.101 0.000 1.615 358 M HN 0.852 nan 8.290 nan 0.000 0.460 359 S N 1.551 117.237 115.700 -0.023 0.000 2.392 359 S HA -0.216 4.255 4.470 0.002 0.000 0.232 359 S C 1.516 176.009 174.600 -0.178 0.000 1.041 359 S CA 2.258 60.369 58.200 -0.148 0.000 1.026 359 S CB -1.417 61.727 63.200 -0.094 0.000 0.845 359 S HN 0.928 nan 8.310 nan 0.000 0.465 360 T N -0.354 114.124 114.554 -0.128 0.000 2.881 360 T HA -0.021 4.330 4.350 0.002 0.000 0.270 360 T C 1.657 176.230 174.700 -0.210 0.000 1.068 360 T CA 1.135 63.112 62.100 -0.205 0.000 1.131 360 T CB -0.431 68.269 68.868 -0.280 0.000 0.871 360 T HN 0.288 nan 8.240 nan 0.000 0.479 361 E N 1.116 121.218 120.200 -0.163 0.000 2.110 361 E HA -0.000 4.351 4.350 0.002 0.000 0.193 361 E C 2.145 178.535 176.600 -0.350 0.000 0.988 361 E CA 0.943 57.252 56.400 -0.152 0.000 0.804 361 E CB -0.248 29.484 29.700 0.053 0.000 0.745 361 E HN 0.631 nan 8.360 nan 0.000 0.458 362 I N -0.110 120.130 120.570 -0.549 0.000 2.270 362 I HA -0.074 4.097 4.170 0.002 0.000 0.239 362 I C 2.530 178.321 176.117 -0.544 0.000 1.080 362 I CA 1.039 61.823 61.300 -0.860 0.000 1.383 362 I CB -0.613 36.762 38.000 -1.042 0.000 1.097 362 I HN 0.073 nan 8.210 nan 0.000 0.420 363 G N 0.132 108.714 108.800 -0.364 0.000 2.422 363 G HA2 -0.183 3.778 3.960 0.002 0.000 0.218 363 G HA3 -0.183 3.778 3.960 0.002 0.000 0.218 363 G C 1.611 176.412 174.900 -0.164 0.000 1.146 363 G CA 1.624 46.598 45.100 -0.210 0.000 0.769 363 G HN 0.321 nan 8.290 nan 0.000 0.547 364 T N -0.207 114.229 114.554 -0.196 0.000 3.044 364 T HA 0.112 4.463 4.350 0.002 0.000 0.237 364 T C 2.514 177.119 174.700 -0.158 0.000 1.001 364 T CA 0.207 62.211 62.100 -0.161 0.000 1.160 364 T CB 0.104 68.861 68.868 -0.186 0.000 0.889 364 T HN 0.017 nan 8.240 nan 0.000 0.442 365 R N 2.162 122.549 120.500 -0.188 0.000 2.056 365 R HA 0.158 4.499 4.340 0.002 0.000 0.227 365 R C 2.150 178.347 176.300 -0.172 0.000 1.149 365 R CA 1.090 57.089 56.100 -0.169 0.000 0.937 365 R CB -1.219 28.991 30.300 -0.150 0.000 0.835 365 R HN 0.319 nan 8.270 nan 0.000 0.430 366 N N 0.966 119.517 118.700 -0.248 0.000 2.120 366 N HA -0.075 4.666 4.740 0.002 0.000 0.188 366 N C 1.950 177.412 175.510 -0.081 0.000 1.024 366 N CA 1.045 53.952 53.050 -0.239 0.000 0.852 366 N CB -0.196 37.824 38.487 -0.779 0.000 1.003 366 N HN 0.192 nan 8.380 nan 0.000 0.424 367 L N -0.846 120.281 121.223 -0.161 0.000 2.298 367 L HA 0.091 4.432 4.340 0.002 0.000 0.209 367 L C 1.380 178.281 176.870 0.052 0.000 1.084 367 L CA 0.422 55.256 54.840 -0.010 0.000 0.816 367 L CB 0.151 42.178 42.059 -0.054 0.000 0.967 367 L HN 0.157 nan 8.230 nan 0.000 0.460 368 C N -1.596 117.695 119.300 -0.014 0.000 3.065 368 C HA 0.167 4.628 4.460 0.002 0.000 0.285 368 C C 0.719 175.695 174.990 -0.022 0.000 1.257 368 C CA -0.890 58.129 59.018 0.001 0.000 1.691 368 C CB -0.273 27.459 27.740 -0.014 0.000 2.089 368 C HN 0.292 nan 8.230 nan 0.000 0.630 369 D N 2.383 122.733 120.400 -0.082 0.000 2.488 369 D HA 0.073 4.714 4.640 0.002 0.000 0.238 369 D C -1.465 174.791 176.300 -0.073 0.000 1.138 369 D CA -1.077 52.842 54.000 -0.135 0.000 0.873 369 D CB 0.675 41.218 40.800 -0.429 0.000 1.183 369 D HN 0.137 nan 8.370 nan 0.000 0.458 370 P HA -0.133 nan 4.420 nan 0.000 0.219 370 P C 0.708 178.085 177.300 0.128 0.000 1.146 370 P CA 1.164 64.331 63.100 0.113 0.000 0.808 370 P CB 0.026 31.814 31.700 0.146 0.000 0.779 371 H N -2.825 116.258 119.070 0.022 0.000 2.524 371 H HA 0.333 4.890 4.556 0.002 0.000 0.280 371 H C 0.923 176.263 175.328 0.020 0.000 1.018 371 H CA -0.017 56.043 56.048 0.019 0.000 1.165 371 H CB -0.004 29.769 29.762 0.020 0.000 1.411 371 H HN -0.011 nan 8.280 nan 0.000 0.569 372 R N -0.152 120.235 120.500 -0.189 0.000 3.006 372 R HA 0.182 4.523 4.340 0.002 0.000 0.150 372 R C 1.187 177.452 176.300 -0.059 0.000 1.285 372 R CA -0.709 55.320 56.100 -0.119 0.000 0.813 372 R CB -0.855 29.386 30.300 -0.098 0.000 1.582 372 R HN 0.094 nan 8.270 nan 0.000 0.441 373 Y N 1.550 121.869 120.300 0.031 0.000 2.421 373 Y HA -0.134 4.417 4.550 0.002 0.000 0.292 373 Y C 0.757 176.684 175.900 0.045 0.000 1.136 373 Y CA 1.277 59.414 58.100 0.062 0.000 1.255 373 Y CB -0.264 38.274 38.460 0.131 0.000 0.991 373 Y HN 0.487 nan 8.280 nan 0.000 0.552 374 N N 0.507 119.298 118.700 0.151 0.000 2.705 374 N HA -0.227 4.514 4.740 0.002 0.000 0.255 374 N C 0.349 175.937 175.510 0.130 0.000 1.008 374 N CA 0.822 53.936 53.050 0.107 0.000 0.742 374 N CB -1.357 37.176 38.487 0.078 0.000 0.906 374 N HN 0.665 nan 8.380 nan 0.000 0.541 375 I N -3.526 117.132 120.570 0.147 0.000 3.793 375 I HA 0.083 4.254 4.170 0.002 0.000 0.315 375 I C 1.605 177.807 176.117 0.142 0.000 1.275 375 I CA -0.352 61.031 61.300 0.137 0.000 1.214 375 I CB -0.090 37.992 38.000 0.137 0.000 1.018 375 I HN 0.100 nan 8.210 nan 0.000 0.439 376 L N 1.907 123.224 121.223 0.155 0.000 1.990 376 L HA -0.248 4.092 4.340 0.002 0.000 0.213 376 L C 2.608 179.655 176.870 0.294 0.000 1.072 376 L CA 2.271 57.234 54.840 0.205 0.000 0.755 376 L CB -0.879 41.279 42.059 0.166 0.000 0.889 376 L HN 0.491 nan 8.230 nan 0.000 0.432 377 E N -1.050 119.323 120.200 0.287 0.000 2.051 377 E HA -0.248 4.103 4.350 0.002 0.000 0.192 377 E C 1.772 178.403 176.600 0.052 0.000 0.991 377 E CA 1.475 57.996 56.400 0.201 0.000 0.799 377 E CB -0.018 29.754 29.700 0.120 0.000 0.748 377 E HN 0.512 nan 8.360 nan 0.000 0.449 378 D N 0.001 120.429 120.400 0.048 0.000 2.123 378 D HA -0.149 4.492 4.640 0.002 0.000 0.196 378 D C 2.067 178.350 176.300 -0.029 0.000 0.992 378 D CA 1.022 55.015 54.000 -0.012 0.000 0.833 378 D CB -0.171 40.631 40.800 0.003 0.000 0.954 378 D HN 0.126 nan 8.370 nan 0.000 0.455 379 V N 1.398 121.355 119.914 0.071 0.000 2.358 379 V HA -0.202 3.919 4.120 0.002 0.000 0.246 379 V C 2.535 178.710 176.094 0.135 0.000 1.047 379 V CA 1.692 64.087 62.300 0.158 0.000 1.035 379 V CB -0.709 31.287 31.823 0.288 0.000 0.658 379 V HN 0.173 nan 8.190 nan 0.000 0.452 380 A N -0.305 122.604 122.820 0.148 0.000 1.933 380 A HA -0.149 4.172 4.320 0.002 0.000 0.218 380 A C 2.377 179.935 177.584 -0.044 0.000 1.175 380 A CA 1.961 54.079 52.037 0.135 0.000 0.628 380 A CB -0.617 18.550 19.000 0.278 0.000 0.814 380 A HN 0.337 nan 8.150 nan 0.000 0.444 381 V N -0.963 118.871 119.914 -0.133 0.000 2.427 381 V HA -0.290 3.830 4.120 0.002 0.000 0.248 381 V C 2.543 178.475 176.094 -0.270 0.000 1.051 381 V CA 1.990 64.169 62.300 -0.203 0.000 1.048 381 V CB -0.904 30.801 31.823 -0.198 0.000 0.666 381 V HN 0.712 nan 8.190 nan 0.000 0.456 382 C N -0.613 118.446 119.300 -0.402 0.000 2.446 382 C HA -0.027 4.434 4.460 0.002 0.000 0.279 382 C C 2.519 177.100 174.990 -0.681 0.000 1.366 382 C CA 0.622 59.142 59.018 -0.830 0.000 1.763 382 C CB -0.967 25.855 27.740 -1.529 0.000 1.929 382 C HN 0.515 nan 8.230 nan 0.000 0.509 383 M N 0.415 119.894 119.600 -0.201 0.000 2.618 383 M HA 0.019 4.500 4.480 0.002 0.000 0.240 383 M C 0.030 176.346 176.300 0.026 0.000 1.123 383 M CA 0.809 56.176 55.300 0.112 0.000 1.060 383 M CB -0.241 32.496 32.600 0.228 0.000 1.535 383 M HN 0.234 nan 8.290 nan 0.000 0.507 384 D N 1.384 121.738 120.400 -0.076 0.000 2.772 384 D HA -0.151 4.490 4.640 0.002 0.000 0.233 384 D C -0.617 175.662 176.300 -0.035 0.000 1.143 384 D CA 0.774 54.734 54.000 -0.066 0.000 0.700 384 D CB -1.338 39.440 40.800 -0.037 0.000 1.076 384 D HN 0.352 nan 8.370 nan 0.000 0.430 385 L N 0.200 121.403 121.223 -0.032 0.000 2.399 385 L HA 0.260 4.601 4.340 0.002 0.000 0.266 385 L C 1.066 177.880 176.870 -0.092 0.000 1.114 385 L CA -0.558 54.281 54.840 -0.001 0.000 0.804 385 L CB 0.698 42.816 42.059 0.097 0.000 1.146 385 L HN -0.178 nan 8.230 nan 0.000 0.451 386 D N 0.815 121.184 120.400 -0.051 0.000 2.402 386 D HA 0.015 4.656 4.640 0.002 0.000 0.235 386 D C 1.022 177.163 176.300 -0.264 0.000 1.226 386 D CA -0.151 53.786 54.000 -0.105 0.000 0.918 386 D CB 0.797 41.589 40.800 -0.013 0.000 1.043 386 D HN 0.592 nan 8.370 nan 0.000 0.506 387 T N 0.647 114.869 114.554 -0.553 0.000 3.169 387 T HA 0.089 4.440 4.350 0.002 0.000 0.250 387 T C 1.593 176.000 174.700 -0.490 0.000 1.111 387 T CA -0.010 61.401 62.100 -1.149 0.000 1.010 387 T CB 0.051 68.127 68.868 -1.320 0.000 0.984 387 T HN 0.242 nan 8.240 nan 0.000 0.537 388 R N 0.666 121.041 120.500 -0.209 0.000 2.092 388 R HA 0.090 4.431 4.340 0.002 0.000 0.231 388 R C 1.158 177.488 176.300 0.051 0.000 1.119 388 R CA 1.058 57.120 56.100 -0.064 0.000 0.970 388 R CB -0.165 30.108 30.300 -0.045 0.000 0.864 388 R HN 0.367 nan 8.270 nan 0.000 0.440 389 T N -1.308 113.321 114.554 0.124 0.000 2.893 389 T HA 0.134 4.485 4.350 0.002 0.000 0.291 389 T C 1.115 176.007 174.700 0.319 0.000 1.028 389 T CA -0.581 61.629 62.100 0.182 0.000 0.995 389 T CB 1.864 70.799 68.868 0.111 0.000 1.051 389 T HN 0.258 nan 8.240 nan 0.000 0.470 390 T N 0.572 115.260 114.554 0.223 0.000 2.867 390 T HA -0.092 4.259 4.350 0.002 0.000 0.268 390 T C 2.156 176.890 174.700 0.058 0.000 1.057 390 T CA 1.561 63.731 62.100 0.118 0.000 1.136 390 T CB -0.676 68.211 68.868 0.031 0.000 0.874 390 T HN 0.667 nan 8.240 nan 0.000 0.466 391 S N 2.384 118.130 115.700 0.077 0.000 2.469 391 S HA -0.126 4.345 4.470 0.002 0.000 0.238 391 S C 2.192 176.833 174.600 0.068 0.000 0.998 391 S CA 1.088 59.319 58.200 0.053 0.000 0.957 391 S CB -1.002 62.226 63.200 0.047 0.000 0.764 391 S HN 0.785 nan 8.310 nan 0.000 0.514 392 S N 1.846 117.623 115.700 0.128 0.000 2.481 392 S HA 0.188 4.659 4.470 0.002 0.000 0.231 392 S C 1.018 175.690 174.600 0.121 0.000 0.996 392 S CA 0.460 58.746 58.200 0.143 0.000 0.942 392 S CB -0.996 62.333 63.200 0.215 0.000 0.768 392 S HN 0.669 nan 8.310 nan 0.000 0.520 393 L N 0.665 121.920 121.223 0.054 0.000 3.865 393 L HA -0.170 4.171 4.340 0.002 0.000 0.408 393 L C 1.622 178.483 176.870 -0.015 0.000 1.209 393 L CA 0.674 55.484 54.840 -0.049 0.000 0.940 393 L CB -2.588 39.459 42.059 -0.021 0.000 1.971 393 L HN 0.736 nan 8.230 nan 0.000 0.899 394 W N 0.034 121.345 121.300 0.018 0.000 2.342 394 W HA -0.169 4.492 4.660 0.001 0.000 0.297 394 W C 1.730 178.266 176.519 0.029 0.000 1.213 394 W CA 1.353 58.712 57.345 0.023 0.000 1.251 394 W CB -0.721 28.750 29.460 0.018 0.000 1.136 394 W HN 0.288 nan 8.180 nan 0.000 0.526 395 K N 1.077 121.095 120.400 -0.637 0.000 2.026 395 K HA -0.167 4.154 4.320 0.002 0.000 0.208 395 K C 1.555 178.035 176.600 -0.200 0.000 1.048 395 K CA 2.400 58.346 56.287 -0.568 0.000 0.929 395 K CB -0.370 31.622 32.500 -0.847 0.000 0.713 395 K HN 0.051 nan 8.250 nan 0.000 0.439 396 D N 0.581 120.875 120.400 -0.176 0.000 2.117 396 D HA -0.131 4.510 4.640 0.002 0.000 0.197 396 D C 1.683 177.976 176.300 -0.011 0.000 0.987 396 D CA 1.262 55.211 54.000 -0.084 0.000 0.829 396 D CB 0.034 40.789 40.800 -0.075 0.000 0.961 396 D HN 0.130 nan 8.370 nan 0.000 0.460 397 K N 0.571 120.989 120.400 0.030 0.000 2.026 397 K HA -0.039 4.282 4.320 0.002 0.000 0.208 397 K C 2.215 178.878 176.600 0.106 0.000 1.048 397 K CA 1.197 57.530 56.287 0.077 0.000 0.929 397 K CB -0.171 32.395 32.500 0.109 0.000 0.713 397 K HN 0.086 nan 8.250 nan 0.000 0.439 398 A N 1.572 124.477 122.820 0.142 0.000 1.902 398 A HA -0.107 4.214 4.320 0.002 0.000 0.217 398 A C 2.402 180.071 177.584 0.141 0.000 1.181 398 A CA 1.819 53.966 52.037 0.184 0.000 0.623 398 A CB -0.772 18.378 19.000 0.250 0.000 0.818 398 A HN 0.331 nan 8.150 nan 0.000 0.443 399 A N -0.530 122.335 122.820 0.075 0.000 1.908 399 A HA -0.029 4.292 4.320 0.002 0.000 0.218 399 A C 2.233 179.836 177.584 0.031 0.000 1.181 399 A CA 1.855 53.913 52.037 0.035 0.000 0.627 399 A CB -0.983 18.001 19.000 -0.027 0.000 0.818 399 A HN 0.400 nan 8.150 nan 0.000 0.445 400 V N 0.365 120.301 119.914 0.036 0.000 2.343 400 V HA -0.215 3.905 4.120 0.002 0.000 0.247 400 V C 2.524 178.656 176.094 0.065 0.000 1.051 400 V CA 2.158 64.484 62.300 0.044 0.000 1.036 400 V CB -0.700 31.155 31.823 0.053 0.000 0.654 400 V HN 0.524 nan 8.190 nan 0.000 0.451 401 E N -0.180 120.078 120.200 0.096 0.000 2.150 401 E HA -0.089 4.262 4.350 0.002 0.000 0.193 401 E C 2.113 178.764 176.600 0.084 0.000 0.985 401 E CA 1.021 57.500 56.400 0.131 0.000 0.814 401 E CB -0.230 29.527 29.700 0.094 0.000 0.752 401 E HN 0.588 nan 8.360 nan 0.000 0.466 402 I N 1.480 122.117 120.570 0.111 0.000 2.315 402 I HA -0.230 3.941 4.170 0.002 0.000 0.248 402 I C 2.089 178.206 176.117 0.000 0.000 1.117 402 I CA 0.747 62.122 61.300 0.124 0.000 1.404 402 I CB -0.267 37.855 38.000 0.203 0.000 1.071 402 I HN 0.067 nan 8.210 nan 0.000 0.419 403 N N 0.502 119.196 118.700 -0.010 0.000 2.188 403 N HA -0.116 4.625 4.740 0.002 0.000 0.184 403 N C 1.984 177.464 175.510 -0.049 0.000 1.018 403 N CA 1.141 54.166 53.050 -0.042 0.000 0.858 403 N CB 0.047 38.518 38.487 -0.027 0.000 0.989 403 N HN 0.166 nan 8.380 nan 0.000 0.426 404 V N 1.886 121.768 119.914 -0.054 0.000 2.343 404 V HA -0.212 3.909 4.120 0.002 0.000 0.247 404 V C 2.513 178.482 176.094 -0.208 0.000 1.051 404 V CA 1.837 64.066 62.300 -0.118 0.000 1.036 404 V CB -0.811 30.925 31.823 -0.145 0.000 0.654 404 V HN 0.272 nan 8.190 nan 0.000 0.451 405 A N -0.304 122.342 122.820 -0.290 0.000 1.902 405 A HA -0.168 4.153 4.320 0.002 0.000 0.217 405 A C 2.398 179.913 177.584 -0.115 0.000 1.181 405 A CA 2.121 53.938 52.037 -0.367 0.000 0.623 405 A CB -0.697 17.792 19.000 -0.852 0.000 0.818 405 A HN 0.335 nan 8.150 nan 0.000 0.443 406 V N 0.012 119.881 119.914 -0.074 0.000 2.295 406 V HA -0.270 3.851 4.120 0.002 0.000 0.246 406 V C 2.588 178.694 176.094 0.020 0.000 1.049 406 V CA 2.041 64.335 62.300 -0.010 0.000 1.024 406 V CB -0.773 30.967 31.823 -0.138 0.000 0.648 406 V HN 0.570 nan 8.190 nan 0.000 0.447 407 L N -0.572 120.632 121.223 -0.031 0.000 2.017 407 L HA -0.229 4.112 4.340 0.002 0.000 0.208 407 L C 2.633 179.525 176.870 0.036 0.000 1.073 407 L CA 2.232 57.068 54.840 -0.006 0.000 0.745 407 L CB -0.832 41.220 42.059 -0.012 0.000 0.894 407 L HN 0.483 nan 8.230 nan 0.000 0.432 408 H N -0.351 118.668 119.070 -0.085 0.000 2.319 408 H HA -0.155 4.402 4.556 0.002 0.000 0.299 408 H C 2.334 177.636 175.328 -0.043 0.000 1.092 408 H CA 2.036 58.023 56.048 -0.101 0.000 1.302 408 H CB -0.032 29.602 29.762 -0.212 0.000 1.373 408 H HN 0.154 nan 8.280 nan 0.000 0.497 409 S N -0.523 115.105 115.700 -0.120 0.000 2.356 409 S HA -0.152 4.319 4.470 0.002 0.000 0.223 409 S C 1.903 176.456 174.600 -0.079 0.000 1.032 409 S CA 1.317 59.440 58.200 -0.128 0.000 1.005 409 S CB -0.513 62.707 63.200 0.034 0.000 0.867 409 S HN 0.452 nan 8.310 nan 0.000 0.449 410 Y N 2.185 122.420 120.300 -0.108 0.000 2.200 410 Y HA -0.103 4.448 4.550 0.002 0.000 0.290 410 Y C 2.686 178.531 175.900 -0.091 0.000 1.137 410 Y CA 0.938 58.998 58.100 -0.067 0.000 1.163 410 Y CB -0.650 37.797 38.460 -0.023 0.000 0.988 410 Y HN 0.319 nan 8.280 nan 0.000 0.518 411 Q N -0.781 119.038 119.800 0.032 0.000 2.084 411 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 411 Q C 2.234 178.173 176.000 -0.103 0.000 0.978 411 Q CA 1.586 57.367 55.803 -0.038 0.000 0.844 411 Q CB -0.460 28.252 28.738 -0.044 0.000 0.898 411 Q HN 0.404 nan 8.270 nan 0.000 0.426 412 L N 0.510 121.616 121.223 -0.195 0.000 2.056 412 L HA -0.068 4.273 4.340 0.002 0.000 0.207 412 L C 2.015 178.799 176.870 -0.144 0.000 1.078 412 L CA 1.965 56.679 54.840 -0.209 0.000 0.749 412 L CB -0.552 41.299 42.059 -0.347 0.000 0.901 412 L HN 0.103 nan 8.230 nan 0.000 0.433 413 A N -1.165 121.564 122.820 -0.151 0.000 2.235 413 A HA -0.029 4.292 4.320 0.002 0.000 0.208 413 A C 1.024 178.546 177.584 -0.103 0.000 1.172 413 A CA 0.479 52.434 52.037 -0.136 0.000 0.786 413 A CB -0.539 18.344 19.000 -0.194 0.000 0.804 413 A HN 0.526 nan 8.150 nan 0.000 0.479 414 K N -1.295 119.056 120.400 -0.082 0.000 3.162 414 K HA -0.117 4.204 4.320 0.002 0.000 0.268 414 K C -0.860 175.713 176.600 -0.044 0.000 1.062 414 K CA 0.610 56.862 56.287 -0.058 0.000 0.769 414 K CB -2.228 30.238 32.500 -0.056 0.000 1.274 414 K HN 0.235 nan 8.250 nan 0.000 0.478 415 V N 1.189 121.090 119.914 -0.021 0.000 2.448 415 V HA 0.154 4.275 4.120 0.002 0.000 0.295 415 V C 0.759 176.928 176.094 0.125 0.000 1.025 415 V CA -0.723 61.599 62.300 0.036 0.000 0.859 415 V CB 1.949 33.761 31.823 -0.017 0.000 0.988 415 V HN 0.273 nan 8.190 nan 0.000 0.431 416 T N 6.426 121.010 114.554 0.051 0.000 2.891 416 T HA 0.306 4.657 4.350 0.002 0.000 0.296 416 T C -0.245 174.511 174.700 0.093 0.000 1.025 416 T CA 1.061 63.124 62.100 -0.061 0.000 1.149 416 T CB -0.064 68.636 68.868 -0.280 0.000 1.007 416 T HN 0.567 nan 8.240 nan 0.000 0.528 417 I N 2.486 123.064 120.570 0.014 0.000 2.908 417 I HA 0.590 4.761 4.170 0.002 0.000 0.300 417 I C -1.583 174.572 176.117 0.064 0.000 1.385 417 I CA -0.933 60.417 61.300 0.084 0.000 1.004 417 I CB 1.930 39.925 38.000 -0.007 0.000 1.309 417 I HN 0.443 nan 8.210 nan 0.000 0.449 418 V N 5.455 125.458 119.914 0.150 0.000 2.638 418 V HA 0.475 4.596 4.120 0.002 0.000 0.306 418 V C -1.125 175.028 176.094 0.099 0.000 1.052 418 V CA -0.298 62.087 62.300 0.142 0.000 0.885 418 V CB 2.224 34.207 31.823 0.267 0.000 0.999 418 V HN 0.873 nan 8.190 nan 0.000 0.424 419 D N 4.051 124.487 120.400 0.059 0.000 2.358 419 D HA 0.183 4.824 4.640 0.002 0.000 0.244 419 D C 1.301 177.606 176.300 0.008 0.000 1.163 419 D CA 0.188 54.208 54.000 0.033 0.000 0.945 419 D CB 0.454 41.242 40.800 -0.020 0.000 1.152 419 D HN 0.725 nan 8.370 nan 0.000 0.451 420 H N -0.154 118.848 119.070 -0.113 0.000 2.456 420 H HA -0.151 4.406 4.556 0.002 0.000 0.296 420 H C 1.076 176.304 175.328 -0.166 0.000 1.079 420 H CA 1.400 57.345 56.048 -0.172 0.000 1.322 420 H CB -0.647 28.957 29.762 -0.263 0.000 1.388 420 H HN 0.517 nan 8.280 nan 0.000 0.538 421 H N 1.224 120.104 119.070 -0.318 0.000 2.326 421 H HA 0.112 4.669 4.556 0.002 0.000 0.301 421 H C 2.526 177.831 175.328 -0.037 0.000 1.081 421 H CA 1.441 57.390 56.048 -0.165 0.000 1.334 421 H CB -0.338 29.294 29.762 -0.217 0.000 1.385 421 H HN 0.520 nan 8.280 nan 0.000 0.504 422 A N 1.255 124.129 122.820 0.089 0.000 1.930 422 A HA -0.025 4.296 4.320 0.002 0.000 0.217 422 A C 2.682 180.335 177.584 0.115 0.000 1.175 422 A CA 1.560 53.653 52.037 0.093 0.000 0.627 422 A CB -0.716 18.331 19.000 0.078 0.000 0.815 422 A HN 0.426 nan 8.150 nan 0.000 0.443 423 A N -0.091 122.795 122.820 0.111 0.000 1.873 423 A HA -0.102 4.219 4.320 0.002 0.000 0.215 423 A C 2.466 180.139 177.584 0.148 0.000 1.186 423 A CA 2.558 54.676 52.037 0.136 0.000 0.616 423 A CB -1.436 17.634 19.000 0.116 0.000 0.823 423 A HN 0.748 nan 8.150 nan 0.000 0.442 424 T N -2.054 112.572 114.554 0.119 0.000 2.867 424 T HA 0.087 4.438 4.350 0.002 0.000 0.268 424 T C 1.924 176.748 174.700 0.206 0.000 1.057 424 T CA 1.589 63.780 62.100 0.152 0.000 1.136 424 T CB -0.549 68.379 68.868 0.101 0.000 0.874 424 T HN 0.547 nan 8.240 nan 0.000 0.466 425 A N 2.315 125.233 122.820 0.164 0.000 1.902 425 A HA -0.024 4.297 4.320 0.002 0.000 0.217 425 A C 2.771 180.446 177.584 0.151 0.000 1.181 425 A CA 2.240 54.365 52.037 0.147 0.000 0.623 425 A CB -1.166 17.903 19.000 0.115 0.000 0.818 425 A HN 0.747 nan 8.150 nan 0.000 0.443 426 S N -1.412 114.387 115.700 0.165 0.000 2.402 426 S HA -0.142 4.329 4.470 0.002 0.000 0.229 426 S C 1.820 176.543 174.600 0.205 0.000 1.021 426 S CA 1.298 59.595 58.200 0.162 0.000 0.974 426 S CB -0.700 62.600 63.200 0.166 0.000 0.800 426 S HN 0.528 nan 8.310 nan 0.000 0.484 427 F N 1.710 121.720 119.950 0.100 0.000 2.234 427 F HA 0.085 4.613 4.527 0.002 0.000 0.299 427 F C 2.258 178.142 175.800 0.140 0.000 1.087 427 F CA 1.092 59.166 58.000 0.123 0.000 1.340 427 F CB -0.166 38.886 39.000 0.087 0.000 1.031 427 F HN 0.114 nan 8.300 nan 0.000 0.500 428 M N 0.186 119.863 119.600 0.128 0.000 2.159 428 M HA -0.170 4.311 4.480 0.002 0.000 0.263 428 M C 2.136 178.409 176.300 -0.044 0.000 1.063 428 M CA 1.436 56.755 55.300 0.032 0.000 1.110 428 M CB -1.116 31.547 32.600 0.105 0.000 1.374 428 M HN 0.067 nan 8.290 nan 0.000 0.411 429 K N -0.251 120.152 120.400 0.004 0.000 2.057 429 K HA -0.187 4.134 4.320 0.002 0.000 0.206 429 K C 1.973 178.546 176.600 -0.044 0.000 1.050 429 K CA 1.675 57.959 56.287 -0.004 0.000 0.935 429 K CB -0.619 31.904 32.500 0.038 0.000 0.715 429 K HN 0.358 nan 8.250 nan 0.000 0.439 430 H N 0.144 119.119 119.070 -0.158 0.000 2.352 430 H HA -0.033 4.524 4.556 0.001 0.000 0.299 430 H C 1.688 176.843 175.328 -0.289 0.000 1.097 430 H CA 2.260 58.185 56.048 -0.206 0.000 1.311 430 H CB -0.212 29.394 29.762 -0.260 0.000 1.377 430 H HN 0.173 nan 8.280 nan 0.000 0.504 431 L N 0.074 120.989 121.223 -0.515 0.000 2.042 431 L HA -0.173 4.168 4.340 0.002 0.000 0.210 431 L C 2.674 179.376 176.870 -0.279 0.000 1.076 431 L CA 1.916 56.485 54.840 -0.451 0.000 0.749 431 L CB -0.517 41.338 42.059 -0.340 0.000 0.893 431 L HN 0.488 nan 8.230 nan 0.000 0.432 432 E N 0.333 120.417 120.200 -0.192 0.000 2.051 432 E HA -0.230 4.121 4.350 0.002 0.000 0.192 432 E C 1.941 178.465 176.600 -0.126 0.000 0.991 432 E CA 1.334 57.662 56.400 -0.120 0.000 0.799 432 E CB 0.110 29.767 29.700 -0.073 0.000 0.748 432 E HN 0.444 nan 8.360 nan 0.000 0.449 433 N N 0.901 119.516 118.700 -0.141 0.000 2.069 433 N HA -0.162 4.579 4.740 0.002 0.000 0.191 433 N C 1.646 177.070 175.510 -0.143 0.000 1.031 433 N CA 1.135 54.121 53.050 -0.107 0.000 0.852 433 N CB -0.305 38.146 38.487 -0.059 0.000 1.018 433 N HN 0.238 nan 8.380 nan 0.000 0.423 434 E N 0.618 120.651 120.200 -0.279 0.000 2.204 434 E HA -0.157 4.194 4.350 0.002 0.000 0.194 434 E C 1.872 178.372 176.600 -0.168 0.000 0.989 434 E CA 0.551 56.788 56.400 -0.272 0.000 0.824 434 E CB -0.085 29.339 29.700 -0.461 0.000 0.756 434 E HN 0.358 nan 8.360 nan 0.000 0.477 435 Q N 1.475 121.185 119.800 -0.150 0.000 2.084 435 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 435 Q C 1.799 177.753 176.000 -0.078 0.000 0.978 435 Q CA 1.656 57.400 55.803 -0.098 0.000 0.844 435 Q CB 0.051 28.738 28.738 -0.084 0.000 0.898 435 Q HN 0.123 nan 8.270 nan 0.000 0.426 436 K N -0.563 119.794 120.400 -0.072 0.000 2.057 436 K HA -0.028 4.293 4.320 0.002 0.000 0.206 436 K C 2.071 178.642 176.600 -0.047 0.000 1.050 436 K CA 1.089 57.345 56.287 -0.052 0.000 0.935 436 K CB -0.241 32.234 32.500 -0.043 0.000 0.715 436 K HN 0.250 nan 8.250 nan 0.000 0.439 437 A N 1.486 124.277 122.820 -0.049 0.000 1.855 437 A HA -0.099 4.222 4.320 0.002 0.000 0.215 437 A C 1.803 179.362 177.584 -0.043 0.000 1.191 437 A CA 1.293 53.311 52.037 -0.032 0.000 0.613 437 A CB -0.102 18.892 19.000 -0.010 0.000 0.829 437 A HN 0.195 nan 8.150 nan 0.000 0.442 438 R N -2.373 118.088 120.500 -0.065 0.000 2.531 438 R HA 0.289 4.630 4.340 0.002 0.000 0.316 438 R C 0.761 177.019 176.300 -0.070 0.000 0.955 438 R CA 0.461 56.524 56.100 -0.062 0.000 1.120 438 R CB 0.631 30.892 30.300 -0.065 0.000 1.361 438 R HN 0.708 nan 8.270 nan 0.000 0.534 439 G N 0.955 109.708 108.800 -0.078 0.000 2.160 439 G HA2 -0.179 3.782 3.960 0.002 0.000 0.244 439 G HA3 -0.179 3.782 3.960 0.002 0.000 0.244 439 G C 0.210 175.068 174.900 -0.069 0.000 1.022 439 G CA 0.104 45.148 45.100 -0.092 0.000 0.741 439 G HN 0.725 nan 8.290 nan 0.000 0.508 440 G N -2.451 106.322 108.800 -0.044 0.000 2.337 440 G HA2 0.558 4.519 3.960 0.002 0.000 0.298 440 G HA3 0.558 4.519 3.960 0.002 0.000 0.298 440 G C -0.796 174.113 174.900 0.015 0.000 1.335 440 G CA 0.457 45.567 45.100 0.018 0.000 0.875 440 G HN 2.040 nan 8.290 nan 0.000 0.579 441 C N 1.639 120.986 119.300 0.079 0.000 2.947 441 C HA 0.690 5.151 4.460 0.002 0.000 0.401 441 C C -2.648 172.303 174.990 -0.065 0.000 1.019 441 C CA -1.041 57.963 59.018 -0.024 0.000 1.230 441 C CB 1.470 29.133 27.740 -0.128 0.000 1.644 441 C HN 0.719 nan 8.230 nan 0.000 0.523 442 P HA 0.399 nan 4.420 nan 0.000 0.270 442 P C -0.627 176.557 177.300 -0.194 0.000 1.242 442 P CA 0.612 63.282 63.100 -0.717 0.000 0.768 442 P CB 0.934 32.022 31.700 -1.020 0.000 0.820 443 A N 3.053 125.850 122.820 -0.038 0.000 2.422 443 A HA 0.424 4.745 4.320 0.002 0.000 0.302 443 A C -0.909 176.747 177.584 0.119 0.000 1.041 443 A CA -0.569 51.541 52.037 0.121 0.000 0.708 443 A CB 1.294 20.493 19.000 0.331 0.000 1.257 443 A HN 0.430 nan 8.150 nan 0.000 0.414 444 D N 2.122 122.581 120.400 0.098 0.000 2.467 444 D HA 0.117 4.758 4.640 0.002 0.000 0.220 444 D C 0.789 177.234 176.300 0.242 0.000 1.103 444 D CA -0.479 53.614 54.000 0.155 0.000 0.886 444 D CB 0.393 41.230 40.800 0.063 0.000 1.025 444 D HN 0.628 nan 8.370 nan 0.000 0.514 445 W N 4.252 125.604 121.300 0.086 0.000 2.304 445 W HA -0.326 4.335 4.660 0.002 0.000 0.315 445 W C 1.978 178.536 176.519 0.066 0.000 1.233 445 W CA 2.449 59.828 57.345 0.058 0.000 1.261 445 W CB 0.029 29.501 29.460 0.020 0.000 1.150 445 W HN 0.561 nan 8.180 nan 0.000 0.494 446 A N -1.152 121.961 122.820 0.489 0.000 1.978 446 A HA -0.216 4.105 4.320 0.002 0.000 0.220 446 A C 1.511 179.132 177.584 0.061 0.000 1.170 446 A CA 1.740 53.966 52.037 0.316 0.000 0.636 446 A CB -1.322 17.877 19.000 0.331 0.000 0.810 446 A HN 0.547 nan 8.150 nan 0.000 0.448 447 W N -0.857 120.417 121.300 -0.043 0.000 2.630 447 W HA 0.174 4.835 4.660 0.002 0.000 0.271 447 W C 1.894 178.302 176.519 -0.186 0.000 1.244 447 W CA -0.052 57.239 57.345 -0.091 0.000 1.353 447 W CB -0.109 29.322 29.460 -0.049 0.000 1.080 447 W HN 0.134 nan 8.180 nan 0.000 0.594 448 I N -0.078 120.458 120.570 -0.058 0.000 2.353 448 I HA -0.086 4.085 4.170 0.002 0.000 0.248 448 I C 0.696 176.615 176.117 -0.330 0.000 1.119 448 I CA 0.818 61.950 61.300 -0.280 0.000 1.417 448 I CB -1.499 36.256 38.000 -0.408 0.000 1.078 448 I HN -0.399 nan 8.210 nan 0.000 0.421 449 V N 4.757 124.395 119.914 -0.459 0.000 2.521 449 V HA 0.086 4.207 4.120 0.002 0.000 0.286 449 V C -1.725 174.191 176.094 -0.298 0.000 1.034 449 V CA -1.080 60.936 62.300 -0.473 0.000 1.045 449 V CB 0.253 31.556 31.823 -0.866 0.000 0.974 449 V HN 0.177 nan 8.190 nan 0.000 0.480 450 P HA 0.145 nan 4.420 nan 0.000 0.269 450 P C -2.019 175.146 177.300 -0.225 0.000 1.215 450 P CA -1.411 61.562 63.100 -0.212 0.000 0.780 450 P CB 0.255 31.832 31.700 -0.206 0.000 0.898 451 P HA -0.030 nan 4.420 nan 0.000 0.228 451 P C 0.472 177.654 177.300 -0.197 0.000 1.151 451 P CA 1.200 64.176 63.100 -0.205 0.000 0.770 451 P CB -0.023 31.554 31.700 -0.205 0.000 0.786 452 I N -7.212 113.206 120.570 -0.255 0.000 2.894 452 I HA 0.446 4.616 4.170 0.002 0.000 0.302 452 I C -0.138 175.847 176.117 -0.221 0.000 1.188 452 I CA -1.264 59.898 61.300 -0.230 0.000 1.014 452 I CB 1.977 39.823 38.000 -0.258 0.000 1.242 452 I HN -0.416 nan 8.210 nan 0.000 0.430 453 S N 2.251 117.876 115.700 -0.126 0.000 3.581 453 S HA -0.193 4.278 4.470 0.002 0.000 0.354 453 S C 1.364 175.913 174.600 -0.086 0.000 1.059 453 S CA 0.819 58.983 58.200 -0.060 0.000 1.060 453 S CB -1.609 61.631 63.200 0.067 0.000 0.908 453 S HN 1.263 nan 8.310 nan 0.000 0.475 454 G N 2.277 110.991 108.800 -0.144 0.000 2.553 454 G HA2 -0.300 3.661 3.960 0.002 0.000 0.218 454 G HA3 -0.300 3.661 3.960 0.002 0.000 0.218 454 G C 1.461 176.167 174.900 -0.322 0.000 1.195 454 G CA 1.428 46.439 45.100 -0.148 0.000 0.779 454 G HN 1.248 nan 8.290 nan 0.000 0.577 455 S N 0.290 115.517 115.700 -0.788 0.000 2.547 455 S HA 0.146 4.617 4.470 0.002 0.000 0.235 455 S C 2.070 176.575 174.600 -0.158 0.000 0.980 455 S CA 0.654 58.246 58.200 -1.014 0.000 0.941 455 S CB -0.206 62.329 63.200 -1.109 0.000 0.763 455 S HN 0.324 nan 8.310 nan 0.000 0.532 456 L N 1.799 122.993 121.223 -0.049 0.000 2.509 456 L HA 0.153 4.494 4.340 0.002 0.000 0.222 456 L C 1.233 178.223 176.870 0.201 0.000 1.123 456 L CA 0.473 55.382 54.840 0.115 0.000 0.856 456 L CB -0.780 41.375 42.059 0.159 0.000 0.985 456 L HN 0.467 nan 8.230 nan 0.000 0.456 457 T N -4.106 110.546 114.554 0.165 0.000 2.902 457 T HA 0.305 4.656 4.350 0.002 0.000 0.283 457 T C -1.632 173.224 174.700 0.260 0.000 1.009 457 T CA -2.032 60.185 62.100 0.195 0.000 1.051 457 T CB 1.911 70.845 68.868 0.110 0.000 0.999 457 T HN -0.196 nan 8.240 nan 0.000 0.474 458 P HA -0.124 nan 4.420 nan 0.000 0.218 458 P C 1.859 179.348 177.300 0.315 0.000 1.148 458 P CA 1.304 64.592 63.100 0.314 0.000 0.822 458 P CB -0.365 31.470 31.700 0.225 0.000 0.784 459 V N -3.436 116.615 119.914 0.227 0.000 2.594 459 V HA -0.217 3.904 4.120 0.002 0.000 0.253 459 V C 2.387 178.561 176.094 0.134 0.000 1.069 459 V CA 1.431 63.839 62.300 0.180 0.000 1.082 459 V CB -2.282 29.584 31.823 0.071 0.000 0.680 459 V HN -0.110 nan 8.190 nan 0.000 0.469 460 F N 1.926 121.832 119.950 -0.075 0.000 2.161 460 F HA -0.152 4.376 4.527 0.001 0.000 0.300 460 F C 2.407 178.296 175.800 0.148 0.000 1.089 460 F CA 2.203 60.152 58.000 -0.084 0.000 1.282 460 F CB -0.300 38.524 39.000 -0.293 0.000 1.010 460 F HN 0.299 nan 8.300 nan 0.000 0.485 461 H N -0.868 118.523 119.070 0.535 0.000 2.533 461 H HA 0.122 4.679 4.556 0.002 0.000 0.271 461 H C 0.182 175.747 175.328 0.395 0.000 1.000 461 H CA 0.188 56.507 56.048 0.452 0.000 1.149 461 H CB -0.223 29.791 29.762 0.420 0.000 1.375 461 H HN 0.258 nan 8.280 nan 0.000 0.582 462 Q N 1.942 122.006 119.800 0.440 0.000 2.347 462 Q HA 0.173 4.514 4.340 0.002 0.000 0.262 462 Q C -0.598 175.630 176.000 0.379 0.000 0.980 462 Q CA -0.470 55.548 55.803 0.358 0.000 0.867 462 Q CB 0.860 29.778 28.738 0.300 0.000 1.242 462 Q HN 0.231 nan 8.270 nan 0.000 0.453 463 E N 3.350 123.719 120.200 0.282 0.000 2.398 463 E HA 0.266 4.617 4.350 0.002 0.000 0.263 463 E C -0.446 176.285 176.600 0.217 0.000 1.046 463 E CA 0.304 56.828 56.400 0.206 0.000 0.908 463 E CB 0.826 30.627 29.700 0.167 0.000 0.963 463 E HN 0.601 nan 8.360 nan 0.000 0.431 464 M N 1.103 120.831 119.600 0.213 0.000 2.593 464 M HA 0.405 4.886 4.480 0.002 0.000 0.290 464 M C -1.285 175.128 176.300 0.188 0.000 1.244 464 M CA -1.015 54.423 55.300 0.231 0.000 0.857 464 M CB 2.454 35.248 32.600 0.324 0.000 1.738 464 M HN 0.153 nan 8.290 nan 0.000 0.461 465 V N 1.306 121.346 119.914 0.211 0.000 2.409 465 V HA 0.397 4.518 4.120 0.002 0.000 0.291 465 V C -0.730 175.525 176.094 0.267 0.000 1.020 465 V CA -0.756 61.699 62.300 0.260 0.000 0.848 465 V CB 1.594 33.613 31.823 0.327 0.000 0.990 465 V HN 0.861 nan 8.190 nan 0.000 0.430 466 N N 3.895 122.737 118.700 0.237 0.000 2.408 466 N HA 0.652 5.392 4.740 0.002 0.000 0.280 466 N C -1.598 174.061 175.510 0.248 0.000 1.002 466 N CA -0.367 52.760 53.050 0.128 0.000 0.907 466 N CB 1.445 39.999 38.487 0.112 0.000 1.161 466 N HN 0.737 nan 8.380 nan 0.000 0.488 467 Y N 1.111 121.466 120.300 0.091 0.000 2.656 467 Y HA 0.460 5.011 4.550 0.001 0.000 0.334 467 Y C -1.786 174.193 175.900 0.133 0.000 1.179 467 Y CA -1.446 56.721 58.100 0.111 0.000 1.050 467 Y CB 0.647 39.162 38.460 0.092 0.000 1.308 467 Y HN 0.291 nan 8.280 nan 0.000 0.456 468 F N 3.483 123.532 119.950 0.165 0.000 2.405 468 F HA 0.753 5.281 4.527 0.002 0.000 0.355 468 F C -1.470 174.395 175.800 0.109 0.000 1.121 468 F CA -0.708 57.334 58.000 0.069 0.000 1.112 468 F CB 0.502 39.532 39.000 0.051 0.000 1.126 468 F HN 0.509 nan 8.300 nan 0.000 0.481 469 L N 4.706 125.539 121.223 -0.650 0.000 2.333 469 L HA 0.560 4.901 4.340 0.002 0.000 0.269 469 L C -0.401 175.923 176.870 -0.909 0.000 1.010 469 L CA -1.020 53.508 54.840 -0.521 0.000 0.818 469 L CB 2.093 44.011 42.059 -0.233 0.000 1.306 469 L HN 0.561 nan 8.230 nan 0.000 0.430 470 S N 1.188 116.593 115.700 -0.492 0.000 2.513 470 S HA 0.624 5.095 4.470 0.002 0.000 0.299 470 S C -2.612 171.906 174.600 -0.137 0.000 1.087 470 S CA -1.463 56.536 58.200 -0.334 0.000 1.012 470 S CB 1.973 65.119 63.200 -0.090 0.000 1.044 470 S HN 0.216 nan 8.310 nan 0.000 0.485 471 P HA 0.350 nan 4.420 nan 0.000 0.267 471 P C -1.298 175.791 177.300 -0.352 0.000 1.201 471 P CA 0.112 63.070 63.100 -0.238 0.000 0.775 471 P CB 0.505 32.047 31.700 -0.262 0.000 0.854 472 A N 1.814 124.420 122.820 -0.358 0.000 2.609 472 A HA 0.693 5.014 4.320 0.002 0.000 0.291 472 A C -1.640 175.727 177.584 -0.361 0.000 1.096 472 A CA -0.499 51.331 52.037 -0.345 0.000 0.684 472 A CB 0.833 19.677 19.000 -0.260 0.000 1.282 472 A HN 0.337 nan 8.150 nan 0.000 0.412 473 F N 0.873 120.766 119.950 -0.095 0.000 2.415 473 F HA 0.661 5.189 4.527 0.001 0.000 0.348 473 F C 0.921 176.677 175.800 -0.073 0.000 1.119 473 F CA 0.035 57.986 58.000 -0.081 0.000 1.069 473 F CB 1.820 40.717 39.000 -0.171 0.000 1.124 473 F HN 0.532 nan 8.300 nan 0.000 0.472 474 R N 2.012 122.595 120.500 0.138 0.000 2.854 474 R HA 0.460 4.801 4.340 0.002 0.000 0.271 474 R C -1.365 174.965 176.300 0.049 0.000 0.994 474 R CA -1.115 55.010 56.100 0.041 0.000 0.945 474 R CB 1.981 32.339 30.300 0.097 0.000 1.194 474 R HN 0.560 nan 8.270 nan 0.000 0.476 475 Y N 1.147 121.530 120.300 0.138 0.000 2.300 475 Y HA 0.155 4.706 4.550 0.002 0.000 0.328 475 Y C 0.630 176.537 175.900 0.011 0.000 1.270 475 Y CA -0.015 58.151 58.100 0.109 0.000 1.352 475 Y CB 1.142 39.712 38.460 0.184 0.000 1.286 475 Y HN 0.440 nan 8.280 nan 0.000 0.536 476 Q N 0.832 120.706 119.800 0.123 0.000 2.462 476 Q HA 0.577 4.918 4.340 0.002 0.000 0.285 476 Q C -3.113 172.797 176.000 -0.150 0.000 1.035 476 Q CA -2.461 53.331 55.803 -0.018 0.000 0.799 476 Q CB 1.565 30.304 28.738 0.000 0.000 1.452 476 Q HN 0.307 nan 8.270 nan 0.000 0.404 477 P HA 0.095 nan 4.420 nan 0.000 0.269 477 P C -0.993 176.055 177.300 -0.420 0.000 1.209 477 P CA -0.030 62.878 63.100 -0.320 0.000 0.776 477 P CB 0.387 31.925 31.700 -0.269 0.000 0.876 478 D N 3.546 123.562 120.400 -0.640 0.000 2.455 478 D HA -0.015 4.626 4.640 0.002 0.000 0.241 478 D C -0.991 174.717 176.300 -0.986 0.000 1.138 478 D CA -0.911 52.464 54.000 -1.042 0.000 0.877 478 D CB 0.349 40.045 40.800 -1.840 0.000 1.187 478 D HN 0.296 nan 8.370 nan 0.000 0.451 479 P HA -0.113 nan 4.420 nan 0.000 0.222 479 P C 0.220 177.179 177.300 -0.568 0.000 1.142 479 P CA 0.993 63.700 63.100 -0.655 0.000 0.788 479 P CB 0.080 31.319 31.700 -0.768 0.000 0.767 480 W N 0.000 120.884 121.300 -0.693 0.000 2.388 480 W HA 0.000 4.661 4.660 0.001 0.000 0.303 480 W CA 0.000 57.094 57.345 -0.418 0.000 1.226 480 W CB 0.000 29.209 29.460 -0.418 0.000 1.126 480 W HN 0.000 nan 8.180 nan 0.000 0.535