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 2etc_1_A DATA FIRST_RESID 69 DATA SEQUENCE QQEPDRFDRD RLFSVVSRGV PEELTGLLEY LRWNSKYLTD SAYTEGSTGK DATA SEQUENCE TCLMKAVLNL QDGVNACIMP LLQIDKDSGN PKPLVNAQCT DEFYQGHSAL DATA SEQUENCE HIAIEKRSLQ CVKLLVENGA DVHLRAcGRF FQKHQGTcFY FGELPLSLAA DATA SEQUENCE CTKQWDVVTY LLENPHQPAS LEATDSLGNT VLHALVMIAD NSPENSALVI DATA SEQUENCE HMYDGLLQMG ARLCPTVQLE EISNHQGLTP LKLAAKEGKI EIFRHILQRE DATA SEQUENCE FS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 69 Q HA 0.000 nan 4.340 nan 0.000 0.214 69 Q C 0.000 176.038 176.000 0.063 0.000 1.003 69 Q CA 0.000 55.909 55.803 0.176 0.000 1.022 69 Q CB 0.000 28.873 28.738 0.225 0.000 1.108 70 Q N 0.279 120.155 119.800 0.126 0.000 2.434 70 Q HA -0.276 4.068 4.340 0.007 0.000 0.366 70 Q C -0.925 174.962 176.000 -0.189 0.000 1.398 70 Q CA 1.799 57.610 55.803 0.013 0.000 1.074 70 Q CB -2.087 26.676 28.738 0.041 0.000 1.236 70 Q HN 0.571 nan 8.270 nan 0.000 0.329 71 E N -0.247 119.631 120.200 -0.536 0.000 2.049 71 E HA 0.787 5.141 4.350 0.007 0.000 0.196 71 E C -2.898 173.152 176.600 -0.917 0.000 1.255 71 E CA -1.627 54.415 56.400 -0.596 0.000 0.906 71 E CB 0.716 30.167 29.700 -0.415 0.000 1.970 71 E HN 0.264 nan 8.360 nan 0.000 0.509 72 P HA 0.369 nan 4.420 nan 0.000 0.309 72 P C -1.204 176.048 177.300 -0.080 0.000 1.302 72 P CA -0.619 62.328 63.100 -0.256 0.000 0.835 72 P CB 0.440 32.076 31.700 -0.107 0.000 1.324 73 D N 0.120 120.495 120.400 -0.042 0.000 2.414 73 D HA 0.096 4.740 4.640 0.007 0.000 0.242 73 D C 0.570 176.770 176.300 -0.167 0.000 1.129 73 D CA 0.214 54.169 54.000 -0.076 0.000 0.885 73 D CB 0.325 41.078 40.800 -0.079 0.000 1.198 73 D HN 0.184 nan 8.370 nan 0.000 0.437 74 R N 1.477 121.821 120.500 -0.261 0.000 2.538 74 R HA 0.060 4.404 4.340 0.007 0.000 0.282 74 R C -0.992 174.986 176.300 -0.536 0.000 1.009 74 R CA 0.384 56.165 56.100 -0.532 0.000 1.063 74 R CB -0.061 30.079 30.300 -0.266 0.000 0.945 74 R HN 0.399 nan 8.270 nan 0.000 0.414 75 F N 6.064 125.465 119.950 -0.914 0.000 2.564 75 F HA 0.223 4.753 4.527 0.005 0.000 0.368 75 F C -0.372 175.298 175.800 -0.217 0.000 1.127 75 F CA -0.903 56.869 58.000 -0.380 0.000 1.170 75 F CB 0.466 39.359 39.000 -0.178 0.000 1.397 75 F HN 0.708 nan 8.300 nan 0.000 0.493 76 D N 2.935 123.306 120.400 -0.048 0.000 2.411 76 D HA 0.094 4.738 4.640 0.007 0.000 0.251 76 D C 1.206 177.486 176.300 -0.033 0.000 1.201 76 D CA -0.551 53.389 54.000 -0.100 0.000 0.996 76 D CB 0.941 41.660 40.800 -0.136 0.000 1.101 76 D HN 0.481 nan 8.370 nan 0.000 0.504 77 R N -0.096 120.280 120.500 -0.206 0.000 2.073 77 R HA -0.165 4.179 4.340 0.007 0.000 0.234 77 R C 1.269 177.547 176.300 -0.037 0.000 1.134 77 R CA 1.665 57.681 56.100 -0.140 0.000 0.952 77 R CB -0.220 29.882 30.300 -0.329 0.000 0.850 77 R HN 0.421 nan 8.270 nan 0.000 0.433 78 D N 0.051 120.389 120.400 -0.103 0.000 2.133 78 D HA -0.251 4.393 4.640 0.007 0.000 0.192 78 D C 1.906 178.238 176.300 0.053 0.000 1.001 78 D CA 1.471 55.439 54.000 -0.054 0.000 0.844 78 D CB -0.307 40.451 40.800 -0.071 0.000 0.944 78 D HN 0.304 nan 8.370 nan 0.000 0.447 79 R N 0.058 120.576 120.500 0.031 0.000 2.075 79 R HA -0.112 4.232 4.340 0.007 0.000 0.232 79 R C 2.343 178.761 176.300 0.198 0.000 1.126 79 R CA 0.716 56.826 56.100 0.017 0.000 0.963 79 R CB -0.372 29.810 30.300 -0.196 0.000 0.858 79 R HN 0.156 nan 8.270 nan 0.000 0.435 80 L N 0.246 121.710 121.223 0.402 0.000 2.046 80 L HA -0.091 4.253 4.340 0.007 0.000 0.208 80 L C 1.757 178.868 176.870 0.401 0.000 1.077 80 L CA 1.721 56.881 54.840 0.533 0.000 0.747 80 L CB -0.573 41.846 42.059 0.601 0.000 0.896 80 L HN 0.083 nan 8.230 nan 0.000 0.432 81 F N -0.239 119.789 119.950 0.130 0.000 2.234 81 F HA -0.111 4.416 4.527 0.001 0.000 0.299 81 F C 2.606 178.441 175.800 0.058 0.000 1.087 81 F CA 1.283 59.331 58.000 0.081 0.000 1.340 81 F CB -0.988 38.049 39.000 0.061 0.000 1.031 81 F HN 0.086 nan 8.300 nan 0.000 0.500 82 S N -0.338 115.499 115.700 0.227 0.000 2.368 82 S HA -0.133 4.341 4.470 0.007 0.000 0.225 82 S C 2.346 176.998 174.600 0.087 0.000 1.030 82 S CA 1.310 59.582 58.200 0.121 0.000 0.999 82 S CB -0.612 62.636 63.200 0.079 0.000 0.844 82 S HN 0.157 nan 8.310 nan 0.000 0.459 83 V N 2.255 122.234 119.914 0.109 0.000 2.323 83 V HA -0.123 4.001 4.120 0.007 0.000 0.244 83 V C 2.556 178.680 176.094 0.051 0.000 1.041 83 V CA 1.605 63.958 62.300 0.089 0.000 1.025 83 V CB -0.926 30.984 31.823 0.146 0.000 0.656 83 V HN 0.560 nan 8.190 nan 0.000 0.451 84 V N 0.033 119.966 119.914 0.032 0.000 2.515 84 V HA -0.166 3.958 4.120 0.007 0.000 0.250 84 V C 2.469 178.535 176.094 -0.046 0.000 1.058 84 V CA 2.138 64.418 62.300 -0.033 0.000 1.064 84 V CB -1.223 30.534 31.823 -0.110 0.000 0.675 84 V HN 0.635 nan 8.190 nan 0.000 0.461 85 S N 0.622 116.304 115.700 -0.030 0.000 2.383 85 S HA -0.151 4.323 4.470 0.007 0.000 0.227 85 S C 2.170 176.764 174.600 -0.009 0.000 1.026 85 S CA 1.365 59.551 58.200 -0.022 0.000 0.981 85 S CB -0.602 62.602 63.200 0.006 0.000 0.818 85 S HN 0.605 nan 8.310 nan 0.000 0.472 86 R N 0.899 121.402 120.500 0.004 0.000 2.115 86 R HA 0.167 4.511 4.340 0.007 0.000 0.226 86 R C 1.994 178.293 176.300 -0.001 0.000 1.100 86 R CA 0.889 56.992 56.100 0.005 0.000 0.980 86 R CB -0.338 29.970 30.300 0.012 0.000 0.875 86 R HN 0.665 nan 8.270 nan 0.000 0.445 87 G N -0.114 108.685 108.800 -0.003 0.000 2.278 87 G HA2 -0.254 3.710 3.960 0.007 0.000 0.210 87 G HA3 -0.254 3.710 3.960 0.007 0.000 0.210 87 G C 0.152 175.051 174.900 -0.002 0.000 1.000 87 G CA -0.041 45.054 45.100 -0.008 0.000 0.635 87 G HN 0.226 nan 8.290 nan 0.000 0.495 88 V N 0.190 120.108 119.914 0.007 0.000 2.421 88 V HA 0.503 4.627 4.120 0.007 0.000 0.271 88 V C -0.190 175.916 176.094 0.021 0.000 1.031 88 V CA -0.709 61.598 62.300 0.012 0.000 1.032 88 V CB 0.903 32.735 31.823 0.015 0.000 1.009 88 V HN 0.200 nan 8.190 nan 0.000 0.477 89 P HA -0.029 nan 4.420 nan 0.000 0.222 89 P C 1.133 178.451 177.300 0.029 0.000 1.153 89 P CA 0.817 63.927 63.100 0.016 0.000 0.798 89 P CB 0.488 32.189 31.700 0.002 0.000 0.796 90 E N 0.504 120.720 120.200 0.027 0.000 2.331 90 E HA -0.158 4.196 4.350 0.007 0.000 0.199 90 E C 1.393 178.025 176.600 0.053 0.000 1.008 90 E CA 0.890 57.310 56.400 0.032 0.000 0.843 90 E CB -0.574 29.140 29.700 0.023 0.000 0.761 90 E HN 0.468 nan 8.360 nan 0.000 0.507 91 E N -0.371 119.871 120.200 0.069 0.000 2.437 91 E HA 0.090 4.444 4.350 0.007 0.000 0.189 91 E C 0.675 177.395 176.600 0.200 0.000 1.054 91 E CA -0.111 56.352 56.400 0.105 0.000 0.874 91 E CB 0.280 30.029 29.700 0.081 0.000 1.011 91 E HN 0.251 nan 8.360 nan 0.000 0.474 92 L N 0.736 122.048 121.223 0.149 0.000 2.607 92 L HA 0.088 4.432 4.340 0.007 0.000 0.228 92 L C 0.848 177.769 176.870 0.085 0.000 1.123 92 L CA -0.064 54.851 54.840 0.124 0.000 0.890 92 L CB -0.028 42.039 42.059 0.014 0.000 1.103 92 L HN 0.090 nan 8.230 nan 0.000 0.468 93 T N -1.855 112.773 114.554 0.124 0.000 2.916 93 T HA 0.386 4.740 4.350 0.007 0.000 0.303 93 T C 1.272 176.079 174.700 0.178 0.000 1.025 93 T CA 0.364 62.525 62.100 0.103 0.000 1.142 93 T CB 1.474 70.391 68.868 0.080 0.000 0.947 93 T HN 0.423 nan 8.240 nan 0.000 0.544 94 G N 1.651 110.528 108.800 0.128 0.000 2.254 94 G HA2 -0.268 3.696 3.960 0.007 0.000 0.225 94 G HA3 -0.268 3.696 3.960 0.007 0.000 0.225 94 G C 0.551 175.547 174.900 0.160 0.000 1.003 94 G CA 0.277 45.487 45.100 0.184 0.000 0.622 94 G HN 0.885 nan 8.290 nan 0.000 0.507 95 L N 0.647 121.814 121.223 -0.094 0.000 2.027 95 L HA 0.346 4.690 4.340 0.007 0.000 0.206 95 L C 2.549 179.357 176.870 -0.103 0.000 1.074 95 L CA 2.813 57.409 54.840 -0.407 0.000 0.745 95 L CB -0.535 41.014 42.059 -0.850 0.000 0.898 95 L HN 0.390 nan 8.230 nan 0.000 0.433 96 L N -0.345 120.840 121.223 -0.064 0.000 2.042 96 L HA -0.206 4.137 4.340 0.007 0.000 0.210 96 L C 2.341 179.245 176.870 0.057 0.000 1.076 96 L CA 1.746 56.580 54.840 -0.010 0.000 0.749 96 L CB -0.671 41.385 42.059 -0.006 0.000 0.893 96 L HN 0.299 nan 8.230 nan 0.000 0.432 97 E N -1.441 118.816 120.200 0.096 0.000 2.085 97 E HA -0.273 4.081 4.350 0.007 0.000 0.194 97 E C 2.010 178.737 176.600 0.213 0.000 0.994 97 E CA 1.918 58.407 56.400 0.149 0.000 0.801 97 E CB -0.616 29.164 29.700 0.134 0.000 0.743 97 E HN 0.665 nan 8.360 nan 0.000 0.453 98 Y N 0.665 121.021 120.300 0.094 0.000 2.133 98 Y HA -0.171 4.383 4.550 0.006 0.000 0.287 98 Y C 1.922 177.907 175.900 0.143 0.000 1.134 98 Y CA 1.383 59.559 58.100 0.127 0.000 1.133 98 Y CB -0.132 38.424 38.460 0.159 0.000 0.987 98 Y HN -0.036 nan 8.280 nan 0.000 0.502 99 L N 0.045 121.324 121.223 0.092 0.000 2.013 99 L HA -0.307 4.037 4.340 0.007 0.000 0.212 99 L C 2.610 179.429 176.870 -0.085 0.000 1.073 99 L CA 1.810 56.621 54.840 -0.049 0.000 0.753 99 L CB -0.522 41.497 42.059 -0.067 0.000 0.890 99 L HN 0.213 nan 8.230 nan 0.000 0.432 100 R N -1.286 119.212 120.500 -0.003 0.000 2.090 100 R HA -0.180 4.164 4.340 0.007 0.000 0.228 100 R C 2.167 178.473 176.300 0.009 0.000 1.110 100 R CA 1.267 57.367 56.100 0.001 0.000 0.973 100 R CB -0.398 29.927 30.300 0.041 0.000 0.869 100 R HN 0.527 nan 8.270 nan 0.000 0.440 101 W N 2.114 123.340 121.300 -0.124 0.000 2.358 101 W HA -0.094 4.570 4.660 0.006 0.000 0.303 101 W C 0.650 177.064 176.519 -0.174 0.000 1.208 101 W CA 1.298 58.570 57.345 -0.122 0.000 1.274 101 W CB -0.097 29.306 29.460 -0.095 0.000 1.138 101 W HN 0.088 nan 8.180 nan 0.000 0.515 102 N N 0.325 119.011 118.700 -0.022 0.000 2.268 102 N HA -0.035 4.709 4.740 0.007 0.000 0.204 102 N C 0.035 175.447 175.510 -0.164 0.000 1.124 102 N CA 0.753 53.735 53.050 -0.114 0.000 0.838 102 N CB 0.182 38.518 38.487 -0.251 0.000 0.994 102 N HN -0.188 nan 8.380 nan 0.000 0.489 103 S N 0.887 116.474 115.700 -0.188 0.000 3.524 103 S HA -0.164 4.310 4.470 0.007 0.000 0.377 103 S C -0.133 174.223 174.600 -0.407 0.000 0.949 103 S CA 0.965 59.007 58.200 -0.264 0.000 1.264 103 S CB -1.114 61.960 63.200 -0.209 0.000 0.918 103 S HN 0.398 nan 8.310 nan 0.000 0.517 104 K N 0.188 120.354 120.400 -0.389 0.000 2.267 104 K HA 0.673 4.997 4.320 0.007 0.000 0.246 104 K C -0.553 175.774 176.600 -0.456 0.000 0.954 104 K CA -0.646 55.417 56.287 -0.373 0.000 0.824 104 K CB 1.392 33.845 32.500 -0.079 0.000 1.167 104 K HN 0.297 nan 8.250 nan 0.000 0.431 105 Y N 0.453 120.720 120.300 -0.056 0.000 2.562 105 Y HA 0.261 4.814 4.550 0.006 0.000 0.343 105 Y C 1.208 176.991 175.900 -0.195 0.000 1.025 105 Y CA -1.065 56.969 58.100 -0.111 0.000 1.082 105 Y CB 1.331 39.762 38.460 -0.048 0.000 1.264 105 Y HN 0.317 nan 8.280 nan 0.000 0.478 106 L N 0.556 121.748 121.223 -0.051 0.000 2.622 106 L HA -0.060 4.284 4.340 0.007 0.000 0.233 106 L C 1.495 178.411 176.870 0.076 0.000 1.156 106 L CA 1.078 55.834 54.840 -0.140 0.000 0.866 106 L CB -0.490 41.496 42.059 -0.121 0.000 0.980 106 L HN 0.811 nan 8.230 nan 0.000 0.448 107 T N -5.883 108.746 114.554 0.124 0.000 3.040 107 T HA 0.098 4.452 4.350 0.007 0.000 0.250 107 T C 0.596 175.403 174.700 0.177 0.000 1.058 107 T CA -0.526 61.657 62.100 0.138 0.000 0.988 107 T CB -0.094 68.827 68.868 0.089 0.000 0.993 107 T HN 0.010 nan 8.240 nan 0.000 0.519 108 D N 2.207 122.740 120.400 0.222 0.000 2.378 108 D HA 0.198 4.842 4.640 0.007 0.000 0.238 108 D C 1.165 177.588 176.300 0.205 0.000 1.180 108 D CA -0.095 54.034 54.000 0.215 0.000 0.895 108 D CB 0.979 41.921 40.800 0.236 0.000 1.192 108 D HN 0.052 nan 8.370 nan 0.000 0.438 109 S N 0.636 116.422 115.700 0.143 0.000 2.402 109 S HA -0.209 4.265 4.470 0.007 0.000 0.233 109 S C 1.847 176.498 174.600 0.085 0.000 1.030 109 S CA 1.256 59.519 58.200 0.104 0.000 1.003 109 S CB -0.098 63.144 63.200 0.071 0.000 0.813 109 S HN 0.621 nan 8.310 nan 0.000 0.477 110 A N -0.383 122.496 122.820 0.099 0.000 2.067 110 A HA -0.022 4.302 4.320 0.007 0.000 0.219 110 A C 1.475 178.975 177.584 -0.140 0.000 1.158 110 A CA 1.070 53.100 52.037 -0.013 0.000 0.661 110 A CB -0.467 18.535 19.000 0.003 0.000 0.801 110 A HN 0.616 nan 8.150 nan 0.000 0.452 111 Y N -0.173 120.179 120.300 0.086 0.000 2.481 111 Y HA 0.159 4.713 4.550 0.006 0.000 0.247 111 Y C 1.107 177.103 175.900 0.160 0.000 1.151 111 Y CA 0.421 58.598 58.100 0.129 0.000 1.238 111 Y CB 0.519 39.081 38.460 0.169 0.000 1.179 111 Y HN 0.301 nan 8.280 nan 0.000 0.524 112 T N -2.658 112.020 114.554 0.207 0.000 2.912 112 T HA 0.330 4.684 4.350 0.007 0.000 0.288 112 T C -0.148 174.581 174.700 0.049 0.000 1.030 112 T CA -0.964 61.248 62.100 0.187 0.000 1.020 112 T CB 1.675 70.651 68.868 0.181 0.000 1.056 112 T HN 0.105 nan 8.240 nan 0.000 0.480 113 E N 1.545 121.781 120.200 0.060 0.000 1.858 113 E HA 0.416 4.770 4.350 0.007 0.000 0.278 113 E C 0.819 177.446 176.600 0.045 0.000 1.172 113 E CA 0.003 56.404 56.400 0.003 0.000 1.127 113 E CB -0.770 28.967 29.700 0.061 0.000 1.084 113 E HN 1.110 nan 8.360 nan 0.000 0.455 114 G N 2.235 111.050 108.800 0.024 0.000 2.728 114 G HA2 -0.248 3.716 3.960 0.007 0.000 0.686 114 G HA3 -0.248 3.716 3.960 0.007 0.000 0.686 114 G C 0.123 175.060 174.900 0.062 0.000 1.337 114 G CA -0.402 44.722 45.100 0.040 0.000 0.861 114 G HN 0.530 nan 8.290 nan 0.000 0.597 115 S N 0.397 116.132 115.700 0.059 0.000 2.558 115 S HA 0.465 4.939 4.470 0.007 0.000 0.288 115 S C 1.312 175.957 174.600 0.075 0.000 1.318 115 S CA 1.308 59.550 58.200 0.070 0.000 1.056 115 S CB 1.434 64.671 63.200 0.061 0.000 0.853 115 S HN 2.409 nan 8.310 nan 0.000 0.505 116 T N 1.164 115.768 114.554 0.084 0.000 5.888 116 T HA -0.116 4.238 4.350 0.007 0.000 0.275 116 T C 0.490 175.255 174.700 0.107 0.000 2.123 116 T CA 1.494 63.648 62.100 0.091 0.000 3.523 116 T CB -1.641 67.276 68.868 0.082 0.000 1.240 116 T HN 1.392 nan 8.240 nan 0.000 1.133 117 G N -0.201 108.666 108.800 0.112 0.000 2.887 117 G HA2 0.661 4.625 3.960 0.007 0.000 0.277 117 G HA3 0.661 4.625 3.960 0.007 0.000 0.277 117 G C -0.767 174.215 174.900 0.136 0.000 1.346 117 G CA -0.899 44.279 45.100 0.130 0.000 1.058 117 G HN 0.293 nan 8.290 nan 0.000 0.535 118 K N 0.982 121.476 120.400 0.156 0.000 2.472 118 K HA 0.268 4.592 4.320 0.007 0.000 0.280 118 K C 0.975 177.725 176.600 0.249 0.000 1.028 118 K CA 0.251 56.630 56.287 0.152 0.000 1.045 118 K CB 0.413 33.034 32.500 0.200 0.000 0.902 118 K HN 0.635 nan 8.250 nan 0.000 0.478 119 T N -0.994 113.648 114.554 0.147 0.000 2.874 119 T HA 0.101 4.455 4.350 0.007 0.000 0.281 119 T C 1.624 176.330 174.700 0.010 0.000 0.994 119 T CA -0.539 61.660 62.100 0.165 0.000 1.015 119 T CB 0.888 69.806 68.868 0.084 0.000 1.028 119 T HN 0.779 nan 8.240 nan 0.000 0.523 120 C N 1.431 120.714 119.300 -0.028 0.000 2.419 120 C HA -0.006 4.458 4.460 0.007 0.000 0.281 120 C C 2.426 177.242 174.990 -0.290 0.000 1.336 120 C CA 0.458 59.238 59.018 -0.397 0.000 1.770 120 C CB -2.067 25.609 27.740 -0.106 0.000 1.929 120 C HN 0.850 nan 8.230 nan 0.000 0.509 121 L N 0.862 122.000 121.223 -0.141 0.000 2.093 121 L HA 0.065 4.409 4.340 0.007 0.000 0.208 121 L C 2.639 179.435 176.870 -0.124 0.000 1.085 121 L CA 1.925 56.697 54.840 -0.113 0.000 0.755 121 L CB -0.656 41.364 42.059 -0.066 0.000 0.904 121 L HN 0.278 nan 8.230 nan 0.000 0.435 122 M N -0.826 118.699 119.600 -0.125 0.000 2.159 122 M HA -0.207 4.277 4.480 0.007 0.000 0.263 122 M C 2.226 178.429 176.300 -0.162 0.000 1.063 122 M CA 1.671 56.890 55.300 -0.135 0.000 1.110 122 M CB -0.238 32.273 32.600 -0.148 0.000 1.374 122 M HN 0.088 nan 8.290 nan 0.000 0.411 123 K N 0.697 120.953 120.400 -0.240 0.000 2.097 123 K HA -0.056 4.268 4.320 0.007 0.000 0.206 123 K C 1.811 178.295 176.600 -0.193 0.000 1.049 123 K CA 1.605 57.731 56.287 -0.269 0.000 0.933 123 K CB -0.302 31.838 32.500 -0.600 0.000 0.717 123 K HN 0.275 nan 8.250 nan 0.000 0.442 124 A N -0.101 122.606 122.820 -0.188 0.000 1.877 124 A HA -0.098 4.226 4.320 0.007 0.000 0.216 124 A C 2.262 179.793 177.584 -0.088 0.000 1.186 124 A CA 1.793 53.756 52.037 -0.124 0.000 0.620 124 A CB -0.714 18.219 19.000 -0.112 0.000 0.822 124 A HN 0.118 nan 8.150 nan 0.000 0.443 125 V N -0.069 119.793 119.914 -0.086 0.000 2.427 125 V HA -0.191 3.933 4.120 0.007 0.000 0.248 125 V C 2.413 178.477 176.094 -0.050 0.000 1.051 125 V CA 1.633 63.896 62.300 -0.062 0.000 1.048 125 V CB -0.680 31.109 31.823 -0.056 0.000 0.666 125 V HN 0.545 nan 8.190 nan 0.000 0.456 126 L N 0.043 121.231 121.223 -0.058 0.000 2.362 126 L HA -0.018 4.326 4.340 0.007 0.000 0.219 126 L C 0.635 177.486 176.870 -0.031 0.000 1.134 126 L CA 0.914 55.732 54.840 -0.035 0.000 0.807 126 L CB -0.225 41.813 42.059 -0.035 0.000 0.927 126 L HN 0.429 nan 8.230 nan 0.000 0.447 127 N N 0.685 119.359 118.700 -0.042 0.000 2.800 127 N HA 0.344 5.088 4.740 0.007 0.000 0.240 127 N C -0.914 174.576 175.510 -0.033 0.000 1.096 127 N CA -0.115 52.915 53.050 -0.034 0.000 0.877 127 N CB 1.485 39.951 38.487 -0.035 0.000 1.138 127 N HN 0.105 nan 8.380 nan 0.000 0.509 128 L N 1.269 122.475 121.223 -0.028 0.000 2.334 128 L HA 0.421 4.765 4.340 0.007 0.000 0.275 128 L C 0.262 177.118 176.870 -0.023 0.000 1.036 128 L CA -0.534 54.290 54.840 -0.027 0.000 0.807 128 L CB 1.412 43.455 42.059 -0.027 0.000 1.231 128 L HN 0.168 nan 8.230 nan 0.000 0.438 129 Q N 1.506 121.293 119.800 -0.023 0.000 2.290 129 Q HA 0.191 4.535 4.340 0.007 0.000 0.269 129 Q C -0.781 175.207 176.000 -0.020 0.000 1.016 129 Q CA -0.488 55.304 55.803 -0.019 0.000 0.754 129 Q CB 1.921 30.649 28.738 -0.017 0.000 1.247 129 Q HN 0.694 nan 8.270 nan 0.000 0.451 130 D N 1.708 122.097 120.400 -0.018 0.000 3.079 130 D HA -0.226 4.418 4.640 0.007 0.000 0.214 130 D C 0.758 177.044 176.300 -0.024 0.000 1.145 130 D CA 2.015 56.004 54.000 -0.019 0.000 0.958 130 D CB -0.766 40.023 40.800 -0.018 0.000 1.117 130 D HN 1.045 nan 8.370 nan 0.000 0.416 131 G N -2.164 106.621 108.800 -0.026 0.000 2.213 131 G HA2 -0.145 3.819 3.960 0.007 0.000 0.236 131 G HA3 -0.145 3.819 3.960 0.007 0.000 0.236 131 G C 0.392 175.268 174.900 -0.039 0.000 0.991 131 G CA 0.618 45.699 45.100 -0.033 0.000 0.629 131 G HN 1.393 nan 8.290 nan 0.000 0.517 132 V N -2.339 117.553 119.914 -0.036 0.000 3.019 132 V HA 0.889 5.013 4.120 0.007 0.000 0.317 132 V C -0.318 175.754 176.094 -0.036 0.000 1.094 132 V CA -1.410 60.866 62.300 -0.040 0.000 1.000 132 V CB 2.118 33.917 31.823 -0.039 0.000 1.060 132 V HN 0.280 nan 8.190 nan 0.000 0.443 133 N N 0.894 119.570 118.700 -0.040 0.000 2.399 133 N HA 0.543 5.287 4.740 0.007 0.000 0.284 133 N C 0.519 176.008 175.510 -0.036 0.000 1.025 133 N CA 0.081 53.109 53.050 -0.038 0.000 0.885 133 N CB 2.253 40.713 38.487 -0.045 0.000 1.339 133 N HN 1.030 nan 8.380 nan 0.000 0.487 134 A N 2.393 125.196 122.820 -0.028 0.000 2.216 134 A HA -0.033 4.291 4.320 0.007 0.000 0.214 134 A C 1.821 179.390 177.584 -0.025 0.000 1.160 134 A CA 0.643 52.666 52.037 -0.025 0.000 0.725 134 A CB -0.404 18.586 19.000 -0.017 0.000 0.784 134 A HN 0.775 nan 8.150 nan 0.000 0.472 135 C N -1.100 118.182 119.300 -0.029 0.000 2.512 135 C HA 0.127 4.591 4.460 0.007 0.000 0.276 135 C C 2.424 177.389 174.990 -0.042 0.000 1.368 135 C CA 0.271 59.270 59.018 -0.032 0.000 1.755 135 C CB -1.128 26.592 27.740 -0.034 0.000 2.008 135 C HN 0.683 nan 8.230 nan 0.000 0.511 136 I N 0.315 120.856 120.570 -0.047 0.000 2.118 136 I HA -0.305 3.869 4.170 0.007 0.000 0.241 136 I C 2.718 178.805 176.117 -0.050 0.000 1.070 136 I CA 1.567 62.835 61.300 -0.053 0.000 1.327 136 I CB -0.500 37.467 38.000 -0.055 0.000 1.034 136 I HN 0.239 nan 8.210 nan 0.000 0.405 137 M N 0.119 119.692 119.600 -0.045 0.000 2.065 137 M HA -0.109 4.375 4.480 0.007 0.000 0.259 137 M C -0.096 176.180 176.300 -0.040 0.000 1.071 137 M CA 2.271 57.546 55.300 -0.043 0.000 1.109 137 M CB -2.270 30.307 32.600 -0.039 0.000 1.313 137 M HN -0.015 nan 8.290 nan 0.000 0.408 138 P HA -0.173 nan 4.420 nan 0.000 0.216 138 P C 1.983 179.257 177.300 -0.044 0.000 1.157 138 P CA 1.305 64.384 63.100 -0.034 0.000 0.880 138 P CB -0.216 31.468 31.700 -0.027 0.000 0.791 139 L N -1.626 119.568 121.223 -0.050 0.000 2.017 139 L HA -0.181 4.163 4.340 0.007 0.000 0.208 139 L C 2.436 179.272 176.870 -0.057 0.000 1.073 139 L CA 1.478 56.282 54.840 -0.059 0.000 0.745 139 L CB -0.850 41.172 42.059 -0.062 0.000 0.894 139 L HN -0.021 nan 8.230 nan 0.000 0.432 140 L N -0.936 120.256 121.223 -0.052 0.000 2.201 140 L HA -0.203 4.141 4.340 0.007 0.000 0.212 140 L C 2.536 179.378 176.870 -0.047 0.000 1.105 140 L CA 0.587 55.397 54.840 -0.051 0.000 0.775 140 L CB -0.314 41.714 42.059 -0.051 0.000 0.913 140 L HN 0.304 nan 8.230 nan 0.000 0.440 141 Q N 0.763 120.537 119.800 -0.044 0.000 2.049 141 Q HA -0.128 4.216 4.340 0.007 0.000 0.198 141 Q C 2.120 178.098 176.000 -0.036 0.000 0.971 141 Q CA 1.630 57.411 55.803 -0.037 0.000 0.833 141 Q CB -0.168 28.551 28.738 -0.032 0.000 0.896 141 Q HN 0.418 nan 8.270 nan 0.000 0.434 142 I N 0.592 121.136 120.570 -0.043 0.000 2.194 142 I HA -0.300 3.874 4.170 0.007 0.000 0.246 142 I C 1.895 177.987 176.117 -0.040 0.000 1.093 142 I CA 1.774 63.045 61.300 -0.047 0.000 1.355 142 I CB -0.305 37.650 38.000 -0.075 0.000 1.046 142 I HN 0.328 nan 8.210 nan 0.000 0.413 143 D N 0.696 121.067 120.400 -0.048 0.000 2.117 143 D HA -0.220 4.424 4.640 0.007 0.000 0.197 143 D C 2.237 178.510 176.300 -0.045 0.000 0.987 143 D CA 1.250 55.223 54.000 -0.045 0.000 0.829 143 D CB 0.074 40.841 40.800 -0.057 0.000 0.961 143 D HN -0.044 nan 8.370 nan 0.000 0.460 144 K N 0.451 120.824 120.400 -0.044 0.000 2.026 144 K HA -0.126 4.198 4.320 0.007 0.000 0.208 144 K C 1.417 178.002 176.600 -0.025 0.000 1.048 144 K CA 1.276 57.538 56.287 -0.042 0.000 0.929 144 K CB -0.340 32.138 32.500 -0.037 0.000 0.713 144 K HN 0.270 nan 8.250 nan 0.000 0.439 145 D N 0.041 120.432 120.400 -0.014 0.000 2.264 145 D HA -0.076 4.568 4.640 0.007 0.000 0.208 145 D C 1.644 177.956 176.300 0.021 0.000 0.966 145 D CA 0.990 54.990 54.000 0.000 0.000 0.864 145 D CB 0.110 40.909 40.800 -0.002 0.000 0.933 145 D HN 0.275 nan 8.370 nan 0.000 0.499 146 S N -0.722 114.999 115.700 0.036 0.000 2.562 146 S HA 0.212 4.686 4.470 0.007 0.000 0.221 146 S C 1.669 176.380 174.600 0.185 0.000 0.975 146 S CA 0.518 58.779 58.200 0.102 0.000 0.918 146 S CB 0.295 63.573 63.200 0.131 0.000 0.772 146 S HN 0.250 nan 8.310 nan 0.000 0.531 147 G N 1.800 110.645 108.800 0.074 0.000 2.171 147 G HA2 -0.248 3.716 3.960 0.007 0.000 0.238 147 G HA3 -0.248 3.716 3.960 0.007 0.000 0.238 147 G C -0.251 174.561 174.900 -0.147 0.000 1.039 147 G CA -0.115 45.008 45.100 0.038 0.000 0.759 147 G HN 0.573 nan 8.290 nan 0.000 0.501 148 N N 0.689 119.164 118.700 -0.376 0.000 2.431 148 N HA 0.341 5.085 4.740 0.007 0.000 0.265 148 N C -0.290 174.933 175.510 -0.478 0.000 1.184 148 N CA -1.588 50.943 53.050 -0.865 0.000 0.943 148 N CB 1.211 39.355 38.487 -0.570 0.000 1.080 148 N HN 0.118 nan 8.380 nan 0.000 0.477 149 P HA -0.027 nan 4.420 nan 0.000 0.219 149 P C -0.600 176.601 177.300 -0.166 0.000 1.150 149 P CA 1.268 64.239 63.100 -0.215 0.000 0.814 149 P CB 0.319 31.933 31.700 -0.143 0.000 0.787 150 K N 0.032 120.315 120.400 -0.196 0.000 2.419 150 K HA 0.310 4.634 4.320 0.007 0.000 0.244 150 K C -2.601 173.931 176.600 -0.114 0.000 1.045 150 K CA -2.095 54.124 56.287 -0.113 0.000 1.004 150 K CB 0.753 33.213 32.500 -0.067 0.000 1.376 150 K HN -0.013 nan 8.250 nan 0.000 0.460 151 P HA -0.104 nan 4.420 nan 0.000 0.264 151 P C 0.564 177.833 177.300 -0.052 0.000 1.183 151 P CA -0.204 62.847 63.100 -0.081 0.000 0.763 151 P CB 0.578 32.242 31.700 -0.059 0.000 0.807 152 L N 5.672 126.864 121.223 -0.050 0.000 2.129 152 L HA -0.168 4.176 4.340 0.007 0.000 0.212 152 L C 2.081 178.941 176.870 -0.018 0.000 1.087 152 L CA 1.689 56.514 54.840 -0.026 0.000 0.757 152 L CB -0.885 41.156 42.059 -0.030 0.000 0.896 152 L HN 0.216 nan 8.230 nan 0.000 0.434 153 V N 0.203 120.101 119.914 -0.026 0.000 2.392 153 V HA -0.267 3.856 4.120 0.007 0.000 0.249 153 V C 1.810 177.902 176.094 -0.004 0.000 1.059 153 V CA 2.291 64.579 62.300 -0.021 0.000 1.051 153 V CB -0.551 31.254 31.823 -0.029 0.000 0.658 153 V HN 0.667 nan 8.190 nan 0.000 0.455 154 N N 0.262 118.962 118.700 0.001 0.000 2.280 154 N HA 0.255 4.999 4.740 0.007 0.000 0.192 154 N C 0.463 175.993 175.510 0.033 0.000 1.109 154 N CA 0.672 53.734 53.050 0.020 0.000 0.855 154 N CB 0.142 38.638 38.487 0.015 0.000 0.974 154 N HN 0.534 nan 8.380 nan 0.000 0.482 155 A N 0.781 123.618 122.820 0.028 0.000 2.520 155 A HA 0.120 4.444 4.320 0.007 0.000 0.235 155 A C 0.216 177.835 177.584 0.058 0.000 1.065 155 A CA 0.347 52.409 52.037 0.042 0.000 0.764 155 A CB 0.289 19.314 19.000 0.041 0.000 1.002 155 A HN 0.243 nan 8.150 nan 0.000 0.502 156 Q N 0.397 120.238 119.800 0.068 0.000 2.321 156 Q HA 0.389 4.733 4.340 0.007 0.000 0.270 156 Q C -1.009 175.047 176.000 0.093 0.000 1.032 156 Q CA -0.548 55.306 55.803 0.085 0.000 0.784 156 Q CB 2.210 30.998 28.738 0.083 0.000 1.264 156 Q HN 0.826 nan 8.270 nan 0.000 0.448 157 C N 2.391 121.751 119.300 0.099 0.000 2.514 157 C HA 0.524 4.988 4.460 0.007 0.000 0.392 157 C C 0.137 175.251 174.990 0.206 0.000 1.294 157 C CA 0.292 59.375 59.018 0.110 0.000 1.957 157 C CB -0.418 27.312 27.740 -0.016 0.000 2.541 157 C HN 0.818 nan 8.230 nan 0.000 0.569 158 T N 5.057 119.727 114.554 0.195 0.000 3.428 158 T HA 0.269 4.623 4.350 0.007 0.000 0.301 158 T C -0.738 174.078 174.700 0.192 0.000 1.323 158 T CA -0.470 61.761 62.100 0.219 0.000 1.647 158 T CB -0.044 68.922 68.868 0.164 0.000 0.871 158 T HN 0.892 nan 8.240 nan 0.000 0.627 159 D N -0.274 120.262 120.400 0.227 0.000 2.616 159 D HA 0.242 4.886 4.640 0.007 0.000 0.260 159 D C 1.422 177.749 176.300 0.046 0.000 1.158 159 D CA -0.969 53.120 54.000 0.148 0.000 1.085 159 D CB 0.485 41.410 40.800 0.208 0.000 1.222 159 D HN 0.276 nan 8.370 nan 0.000 0.626 160 E N -0.611 119.501 120.200 -0.146 0.000 2.253 160 E HA -0.249 4.105 4.350 0.007 0.000 0.202 160 E C 1.214 177.460 176.600 -0.590 0.000 1.014 160 E CA 1.454 57.592 56.400 -0.437 0.000 0.823 160 E CB -0.634 28.665 29.700 -0.670 0.000 0.736 160 E HN 0.493 nan 8.360 nan 0.000 0.478 161 F N -0.851 119.062 119.950 -0.062 0.000 2.514 161 F HA 0.220 4.722 4.527 -0.042 0.000 0.281 161 F C 0.737 176.326 175.800 -0.352 0.000 1.060 161 F CA -0.314 57.536 58.000 -0.249 0.000 1.397 161 F CB 0.088 38.894 39.000 -0.324 0.000 1.129 161 F HN -0.163 nan 8.300 nan 0.000 0.620 162 Y N 0.715 121.116 120.300 0.167 0.000 2.387 162 Y HA 0.542 5.111 4.550 0.031 0.000 0.330 162 Y C 0.042 176.134 175.900 0.320 0.000 1.133 162 Y CA -1.020 57.179 58.100 0.164 0.000 1.152 162 Y CB 1.006 39.519 38.460 0.089 0.000 1.215 162 Y HN -0.200 nan 8.280 nan 0.000 0.466 163 Q N 1.610 121.825 119.800 0.692 0.000 2.414 163 Q HA 0.313 4.657 4.340 0.007 0.000 0.256 163 Q C 0.196 176.315 176.000 0.198 0.000 0.974 163 Q CA -0.037 56.007 55.803 0.402 0.000 0.723 163 Q CB 1.235 30.225 28.738 0.420 0.000 1.281 163 Q HN 1.006 nan 8.270 nan 0.000 0.470 164 G N 3.322 112.223 108.800 0.169 0.000 2.225 164 G HA2 -0.285 3.679 3.960 0.007 0.000 0.267 164 G HA3 -0.285 3.679 3.960 0.007 0.000 0.267 164 G C -0.312 174.549 174.900 -0.064 0.000 1.024 164 G CA 0.630 45.752 45.100 0.036 0.000 0.784 164 G HN 0.729 nan 8.290 nan 0.000 0.507 165 H N 0.979 120.084 119.070 0.059 0.000 2.742 165 H HA 0.507 5.072 4.556 0.015 0.000 0.302 165 H C 1.081 176.450 175.328 0.069 0.000 1.069 165 H CA 0.591 56.660 56.048 0.034 0.000 1.446 165 H CB 0.963 30.829 29.762 0.173 0.000 1.462 165 H HN 0.435 nan 8.280 nan 0.000 0.499 166 S N 1.911 117.788 115.700 0.296 0.000 2.652 166 S HA 0.431 4.905 4.470 0.007 0.000 0.270 166 S C 1.615 176.316 174.600 0.168 0.000 1.243 166 S CA -0.463 57.871 58.200 0.223 0.000 0.999 166 S CB 1.592 64.934 63.200 0.237 0.000 0.973 166 S HN 0.727 nan 8.310 nan 0.000 0.544 167 A N 0.583 123.442 122.820 0.066 0.000 1.978 167 A HA -0.072 4.252 4.320 0.007 0.000 0.220 167 A C 1.994 179.592 177.584 0.023 0.000 1.170 167 A CA 1.589 53.637 52.037 0.018 0.000 0.636 167 A CB -1.042 17.948 19.000 -0.017 0.000 0.810 167 A HN 0.871 nan 8.150 nan 0.000 0.448 168 L N -0.529 120.700 121.223 0.010 0.000 2.012 168 L HA -0.194 4.150 4.340 0.007 0.000 0.210 168 L C 2.244 179.069 176.870 -0.075 0.000 1.073 168 L CA 2.626 57.428 54.840 -0.063 0.000 0.748 168 L CB -1.051 40.930 42.059 -0.130 0.000 0.891 168 L HN 0.570 nan 8.230 nan 0.000 0.431 169 H N -0.906 118.175 119.070 0.020 0.000 2.319 169 H HA -0.150 4.410 4.556 0.007 0.000 0.299 169 H C 2.233 177.593 175.328 0.054 0.000 1.092 169 H CA 2.402 58.469 56.048 0.031 0.000 1.302 169 H CB -0.251 29.580 29.762 0.115 0.000 1.373 169 H HN 0.346 nan 8.280 nan 0.000 0.497 170 I N 0.175 120.871 120.570 0.209 0.000 2.226 170 I HA -0.287 3.887 4.170 0.007 0.000 0.245 170 I C 2.666 178.814 176.117 0.052 0.000 1.100 170 I CA 0.962 62.340 61.300 0.129 0.000 1.374 170 I CB -0.356 37.681 38.000 0.062 0.000 1.057 170 I HN 0.333 nan 8.210 nan 0.000 0.413 171 A N 0.988 123.817 122.820 0.014 0.000 1.908 171 A HA -0.186 4.138 4.320 0.007 0.000 0.218 171 A C 2.286 179.853 177.584 -0.029 0.000 1.181 171 A CA 1.672 53.696 52.037 -0.021 0.000 0.627 171 A CB -0.832 18.141 19.000 -0.045 0.000 0.818 171 A HN 0.413 nan 8.150 nan 0.000 0.445 172 I N -1.101 119.446 120.570 -0.037 0.000 2.286 172 I HA -0.195 3.979 4.170 0.007 0.000 0.245 172 I C 2.480 178.583 176.117 -0.023 0.000 1.104 172 I CA 1.540 62.810 61.300 -0.051 0.000 1.397 172 I CB -0.311 37.632 38.000 -0.095 0.000 1.072 172 I HN 0.424 nan 8.210 nan 0.000 0.417 173 E N 1.082 121.285 120.200 0.005 0.000 2.153 173 E HA -0.180 4.174 4.350 0.007 0.000 0.194 173 E C 1.456 178.077 176.600 0.036 0.000 0.988 173 E CA 0.866 57.289 56.400 0.038 0.000 0.811 173 E CB 0.267 30.026 29.700 0.099 0.000 0.746 173 E HN 0.224 nan 8.360 nan 0.000 0.466 174 K N 0.462 120.875 120.400 0.023 0.000 2.476 174 K HA 0.078 4.402 4.320 0.007 0.000 0.196 174 K C -0.168 176.430 176.600 -0.003 0.000 1.025 174 K CA 0.051 56.344 56.287 0.010 0.000 1.138 174 K CB 0.205 32.708 32.500 0.004 0.000 0.860 174 K HN 0.132 nan 8.250 nan 0.000 0.515 175 R N 0.580 121.077 120.500 -0.005 0.000 3.416 175 R HA -0.132 4.212 4.340 0.007 0.000 0.263 175 R C -0.244 176.042 176.300 -0.023 0.000 1.053 175 R CA 0.676 56.770 56.100 -0.010 0.000 0.705 175 R CB -2.493 27.807 30.300 0.000 0.000 1.124 175 R HN 0.056 nan 8.270 nan 0.000 0.444 176 S N 0.449 116.127 115.700 -0.036 0.000 2.667 176 S HA 0.326 4.800 4.470 0.007 0.000 0.304 176 S C 0.758 175.310 174.600 -0.081 0.000 1.135 176 S CA -0.857 57.312 58.200 -0.051 0.000 1.125 176 S CB 1.283 64.454 63.200 -0.047 0.000 0.996 176 S HN 0.362 nan 8.310 nan 0.000 0.474 177 L N 5.823 126.990 121.223 -0.093 0.000 2.056 177 L HA -0.035 4.309 4.340 0.007 0.000 0.207 177 L C 2.723 179.473 176.870 -0.200 0.000 1.078 177 L CA 1.925 56.676 54.840 -0.150 0.000 0.749 177 L CB -0.630 41.348 42.059 -0.135 0.000 0.901 177 L HN 0.851 nan 8.230 nan 0.000 0.433 178 Q N -1.110 118.603 119.800 -0.146 0.000 2.170 178 Q HA -0.234 4.110 4.340 0.007 0.000 0.203 178 Q C 2.385 178.303 176.000 -0.136 0.000 0.976 178 Q CA 1.985 57.703 55.803 -0.142 0.000 0.858 178 Q CB -1.678 27.004 28.738 -0.093 0.000 0.907 178 Q HN 0.605 nan 8.270 nan 0.000 0.433 179 C N 0.553 119.785 119.300 -0.114 0.000 2.475 179 C HA 0.039 4.503 4.460 0.007 0.000 0.279 179 C C 2.764 177.688 174.990 -0.110 0.000 1.322 179 C CA 0.360 59.321 59.018 -0.096 0.000 1.734 179 C CB -0.836 26.861 27.740 -0.073 0.000 2.005 179 C HN 0.407 nan 8.230 nan 0.000 0.495 180 V N 1.382 121.215 119.914 -0.136 0.000 2.261 180 V HA -0.221 3.903 4.120 0.007 0.000 0.246 180 V C 2.583 178.574 176.094 -0.172 0.000 1.047 180 V CA 2.113 64.330 62.300 -0.138 0.000 1.015 180 V CB -0.725 31.011 31.823 -0.145 0.000 0.642 180 V HN 0.525 nan 8.190 nan 0.000 0.446 181 K N -0.430 119.758 120.400 -0.354 0.000 2.034 181 K HA -0.268 4.056 4.320 0.007 0.000 0.214 181 K C 2.196 178.714 176.600 -0.136 0.000 1.051 181 K CA 2.016 58.052 56.287 -0.419 0.000 0.931 181 K CB -0.577 31.632 32.500 -0.486 0.000 0.715 181 K HN 0.313 nan 8.250 nan 0.000 0.446 182 L N 1.141 122.286 121.223 -0.131 0.000 2.043 182 L HA -0.240 4.104 4.340 0.007 0.000 0.212 182 L C 2.297 179.121 176.870 -0.077 0.000 1.075 182 L CA 1.228 56.013 54.840 -0.092 0.000 0.752 182 L CB -0.116 41.892 42.059 -0.085 0.000 0.891 182 L HN 0.218 nan 8.230 nan 0.000 0.432 183 L N -1.932 119.251 121.223 -0.068 0.000 2.044 183 L HA -0.178 4.166 4.340 0.007 0.000 0.205 183 L C 2.378 179.225 176.870 -0.038 0.000 1.075 183 L CA 0.709 55.518 54.840 -0.052 0.000 0.747 183 L CB -0.377 41.653 42.059 -0.049 0.000 0.903 183 L HN 0.045 nan 8.230 nan 0.000 0.435 184 V N -0.137 119.778 119.914 0.001 0.000 2.407 184 V HA -0.279 3.845 4.120 0.007 0.000 0.248 184 V C 2.185 178.260 176.094 -0.031 0.000 1.055 184 V CA 1.690 64.020 62.300 0.050 0.000 1.049 184 V CB -0.508 31.448 31.823 0.221 0.000 0.662 184 V HN 0.451 nan 8.190 nan 0.000 0.455 185 E N 0.287 120.413 120.200 -0.124 0.000 2.338 185 E HA -0.097 4.257 4.350 0.007 0.000 0.197 185 E C 0.669 177.125 176.600 -0.241 0.000 1.007 185 E CA 0.585 56.760 56.400 -0.375 0.000 0.849 185 E CB -0.028 29.495 29.700 -0.295 0.000 0.774 185 E HN 0.594 nan 8.360 nan 0.000 0.506 186 N N -0.120 118.503 118.700 -0.129 0.000 2.610 186 N HA 0.118 4.862 4.740 0.007 0.000 0.309 186 N C -0.085 175.390 175.510 -0.059 0.000 1.536 186 N CA 0.417 53.414 53.050 -0.088 0.000 0.954 186 N CB 1.440 39.883 38.487 -0.074 0.000 1.310 186 N HN 0.149 nan 8.380 nan 0.000 0.502 187 G N 0.510 109.281 108.800 -0.049 0.000 2.176 187 G HA2 -0.277 3.687 3.960 0.007 0.000 0.252 187 G HA3 -0.277 3.687 3.960 0.007 0.000 0.252 187 G C 0.270 175.162 174.900 -0.014 0.000 1.024 187 G CA 0.135 45.222 45.100 -0.023 0.000 0.755 187 G HN 0.612 nan 8.290 nan 0.000 0.507 188 A N 0.032 122.842 122.820 -0.016 0.000 2.450 188 A HA 0.496 4.820 4.320 0.007 0.000 0.255 188 A C 0.514 178.093 177.584 -0.008 0.000 1.096 188 A CA 0.410 52.439 52.037 -0.014 0.000 0.778 188 A CB 0.447 19.433 19.000 -0.023 0.000 1.031 188 A HN 0.474 nan 8.150 nan 0.000 0.494 189 D N 2.712 123.113 120.400 0.002 0.000 2.344 189 D HA 0.163 4.807 4.640 0.007 0.000 0.253 189 D C 1.162 177.442 176.300 -0.033 0.000 1.255 189 D CA -0.032 53.979 54.000 0.019 0.000 0.894 189 D CB 0.724 41.555 40.800 0.051 0.000 1.067 189 D HN 0.378 nan 8.370 nan 0.000 0.492 190 V N 2.437 122.281 119.914 -0.117 0.000 3.590 190 V HA 0.046 4.170 4.120 0.007 0.000 0.272 190 V C 0.640 176.441 176.094 -0.487 0.000 1.233 190 V CA 0.743 62.862 62.300 -0.301 0.000 1.182 190 V CB -0.856 30.751 31.823 -0.360 0.000 0.901 190 V HN 0.542 nan 8.190 nan 0.000 0.485 191 H N -0.516 118.554 119.070 -0.001 0.000 2.916 191 H HA 0.461 5.021 4.556 0.007 0.000 0.262 191 H C 0.487 175.848 175.328 0.056 0.000 1.178 191 H CA -0.506 55.555 56.048 0.021 0.000 1.090 191 H CB 0.697 30.467 29.762 0.013 0.000 1.657 191 H HN 0.398 nan 8.280 nan 0.000 0.601 192 L N 1.526 122.840 121.223 0.152 0.000 2.467 192 L HA 0.186 4.530 4.340 0.007 0.000 0.270 192 L C 0.566 177.589 176.870 0.255 0.000 1.205 192 L CA 0.286 55.237 54.840 0.185 0.000 0.828 192 L CB 0.618 42.792 42.059 0.192 0.000 1.101 192 L HN -0.055 nan 8.230 nan 0.000 0.479 193 R N 1.698 122.284 120.500 0.144 0.000 2.393 193 R HA 0.672 5.016 4.340 0.007 0.000 0.315 193 R C -0.827 175.415 176.300 -0.097 0.000 0.952 193 R CA -0.466 55.672 56.100 0.064 0.000 0.842 193 R CB 1.788 32.109 30.300 0.034 0.000 1.163 193 R HN 0.714 nan 8.270 nan 0.000 0.450 194 A N 0.887 123.552 122.820 -0.258 0.000 2.337 194 A HA 0.485 4.808 4.320 0.007 0.000 0.331 194 A C 0.315 177.700 177.584 -0.331 0.000 1.137 194 A CA -0.550 51.210 52.037 -0.462 0.000 0.807 194 A CB 0.896 19.282 19.000 -1.024 0.000 1.250 194 A HN 1.006 nan 8.150 nan 0.000 0.468 195 c N 0.533 118.989 118.600 -0.241 0.000 4.297 195 c HA -0.187 4.387 4.570 0.007 0.000 0.290 195 c C 1.869 175.923 174.090 -0.060 0.000 1.444 195 c CA 0.693 56.955 56.329 -0.112 0.000 1.982 195 c CB -2.245 40.075 42.510 -0.317 0.000 1.276 195 c HN 1.362 nan 8.230 nan 0.000 0.797 196 G N -0.076 108.695 108.800 -0.048 0.000 2.422 196 G HA2 -0.146 3.818 3.960 0.007 0.000 0.218 196 G HA3 -0.146 3.818 3.960 0.007 0.000 0.218 196 G C 1.537 176.476 174.900 0.065 0.000 1.140 196 G CA 0.810 45.907 45.100 -0.006 0.000 0.775 196 G HN 0.635 nan 8.290 nan 0.000 0.545 197 R N -0.447 120.064 120.500 0.017 0.000 2.148 197 R HA 0.074 4.418 4.340 0.007 0.000 0.223 197 R C -0.124 176.022 176.300 -0.257 0.000 1.088 197 R CA 0.274 56.289 56.100 -0.142 0.000 0.985 197 R CB -0.315 29.763 30.300 -0.369 0.000 0.880 197 R HN 0.379 nan 8.270 nan 0.000 0.451 198 F N 1.169 121.182 119.950 0.104 0.000 2.427 198 F HA 0.279 4.823 4.527 0.029 0.000 0.346 198 F C -0.255 175.596 175.800 0.084 0.000 1.120 198 F CA -1.339 56.639 58.000 -0.038 0.000 1.033 198 F CB 1.003 39.979 39.000 -0.040 0.000 1.126 198 F HN -0.151 nan 8.300 nan 0.000 0.462 199 F N 1.132 121.180 119.950 0.163 0.000 2.676 199 F HA 0.423 4.957 4.527 0.011 0.000 0.371 199 F C 0.226 176.078 175.800 0.086 0.000 1.141 199 F CA -1.193 56.860 58.000 0.089 0.000 1.133 199 F CB 0.996 40.002 39.000 0.011 0.000 1.376 199 F HN 0.635 nan 8.300 nan 0.000 0.491 200 Q N 1.985 121.881 119.800 0.159 0.000 2.463 200 Q HA -0.197 4.147 4.340 0.007 0.000 0.299 200 Q C -1.152 174.876 176.000 0.045 0.000 1.353 200 Q CA 0.777 56.642 55.803 0.104 0.000 0.828 200 Q CB -0.317 28.476 28.738 0.092 0.000 1.157 200 Q HN 0.842 nan 8.270 nan 0.000 0.436 201 K N 0.753 121.187 120.400 0.057 0.000 2.376 201 K HA 0.266 4.590 4.320 0.007 0.000 0.257 201 K C -0.781 175.879 176.600 0.101 0.000 0.939 201 K CA -0.680 55.644 56.287 0.062 0.000 0.809 201 K CB 1.231 33.788 32.500 0.096 0.000 1.121 201 K HN 0.216 nan 8.250 nan 0.000 0.425 202 H N 3.186 122.238 119.070 -0.031 0.000 3.008 202 H HA -0.003 4.560 4.556 0.010 0.000 0.268 202 H C 0.158 175.410 175.328 -0.127 0.000 1.323 202 H CA 0.174 56.187 56.048 -0.058 0.000 1.401 202 H CB 0.842 30.590 29.762 -0.025 0.000 1.556 202 H HN 0.628 nan 8.280 nan 0.000 0.502 203 Q N 3.375 122.944 119.800 -0.385 0.000 2.563 203 Q HA 0.249 4.593 4.340 0.007 0.000 0.186 203 Q C 0.970 176.672 176.000 -0.497 0.000 0.805 203 Q CA 0.811 56.315 55.803 -0.500 0.000 0.828 203 Q CB 0.156 28.393 28.738 -0.835 0.000 1.157 203 Q HN 0.664 nan 8.270 nan 0.000 0.619 204 G N -0.976 107.514 108.800 -0.517 0.000 3.227 204 G HA2 0.150 4.114 3.960 0.007 0.000 0.171 204 G HA3 0.150 4.114 3.960 0.007 0.000 0.171 204 G C 0.233 175.020 174.900 -0.189 0.000 1.463 204 G CA 0.464 45.376 45.100 -0.312 0.000 1.016 204 G HN 0.294 nan 8.290 nan 0.000 0.594 205 T N -0.616 113.860 114.554 -0.129 0.000 3.144 205 T HA 0.157 4.511 4.350 0.007 0.000 0.249 205 T C 0.365 175.166 174.700 0.169 0.000 1.089 205 T CA -0.314 61.755 62.100 -0.051 0.000 0.989 205 T CB -0.813 67.908 68.868 -0.245 0.000 0.992 205 T HN 0.301 nan 8.240 nan 0.000 0.540 206 c N 3.108 121.796 118.600 0.147 0.000 2.527 206 c HA 0.669 5.243 4.570 0.007 0.000 0.396 206 c C -0.006 174.306 174.090 0.370 0.000 1.289 206 c CA -0.982 55.513 56.329 0.276 0.000 2.047 206 c CB -1.514 41.090 42.510 0.156 0.000 2.568 206 c HN 0.651 nan 8.230 nan 0.000 0.573 207 F N 1.713 121.793 119.950 0.216 0.000 2.650 207 F HA 0.546 5.076 4.527 0.005 0.000 0.320 207 F C -0.975 174.873 175.800 0.080 0.000 1.091 207 F CA -1.547 56.570 58.000 0.195 0.000 0.962 207 F CB 0.868 40.011 39.000 0.238 0.000 1.363 207 F HN 0.500 nan 8.300 nan 0.000 0.482 208 Y N 3.263 123.554 120.300 -0.015 0.000 2.486 208 Y HA 0.323 4.876 4.550 0.004 0.000 0.348 208 Y C -0.247 175.522 175.900 -0.218 0.000 1.000 208 Y CA -0.971 56.989 58.100 -0.234 0.000 1.253 208 Y CB 0.454 38.904 38.460 -0.017 0.000 1.140 208 Y HN 0.581 nan 8.280 nan 0.000 0.526 209 F N 2.148 121.609 119.950 -0.815 0.000 2.781 209 F HA 0.503 5.030 4.527 -0.000 0.000 0.322 209 F C 1.055 176.477 175.800 -0.630 0.000 1.108 209 F CA -0.439 57.218 58.000 -0.570 0.000 1.179 209 F CB 0.306 39.003 39.000 -0.506 0.000 1.072 209 F HN 0.564 nan 8.300 nan 0.000 0.545 210 G N 0.709 108.737 108.800 -1.287 0.000 2.131 210 G HA2 -0.284 3.680 3.960 0.007 0.000 0.223 210 G HA3 -0.284 3.680 3.960 0.007 0.000 0.223 210 G C 0.201 174.904 174.900 -0.329 0.000 0.990 210 G CA -0.031 44.637 45.100 -0.719 0.000 0.671 210 G HN 0.457 nan 8.290 nan 0.000 0.521 211 E N -1.577 118.326 120.200 -0.495 0.000 2.450 211 E HA -0.221 4.133 4.350 0.007 0.000 0.244 211 E C 0.225 176.908 176.600 0.140 0.000 1.226 211 E CA 1.247 57.535 56.400 -0.186 0.000 0.720 211 E CB -0.855 28.761 29.700 -0.140 0.000 1.254 211 E HN 0.717 nan 8.360 nan 0.000 0.399 212 L N -1.556 119.828 121.223 0.267 0.000 2.482 212 L HA 0.255 4.599 4.340 0.007 0.000 0.263 212 L C -1.849 175.118 176.870 0.161 0.000 0.957 212 L CA -2.168 52.794 54.840 0.203 0.000 0.836 212 L CB 2.019 44.152 42.059 0.122 0.000 1.324 212 L HN -0.245 nan 8.230 nan 0.000 0.406 213 P HA -0.195 nan 4.420 nan 0.000 0.216 213 P C 1.491 178.716 177.300 -0.126 0.000 1.153 213 P CA 0.944 63.900 63.100 -0.239 0.000 0.858 213 P CB 0.337 31.811 31.700 -0.377 0.000 0.789 214 L N -0.646 120.523 121.223 -0.089 0.000 2.017 214 L HA -0.139 4.205 4.340 0.007 0.000 0.208 214 L C 2.169 179.039 176.870 -0.001 0.000 1.073 214 L CA 2.052 56.858 54.840 -0.057 0.000 0.745 214 L CB -1.369 40.659 42.059 -0.051 0.000 0.894 214 L HN -0.140 nan 8.230 nan 0.000 0.432 215 S N -0.273 115.454 115.700 0.044 0.000 2.370 215 S HA -0.205 4.269 4.470 0.007 0.000 0.226 215 S C 1.826 176.483 174.600 0.094 0.000 1.033 215 S CA 1.623 59.876 58.200 0.088 0.000 1.011 215 S CB -0.720 62.541 63.200 0.102 0.000 0.852 215 S HN 0.483 nan 8.310 nan 0.000 0.457 216 L N 2.129 123.384 121.223 0.052 0.000 1.989 216 L HA -0.110 4.234 4.340 0.007 0.000 0.211 216 L C 2.387 179.220 176.870 -0.060 0.000 1.071 216 L CA 2.156 56.911 54.840 -0.140 0.000 0.749 216 L CB -1.155 40.631 42.059 -0.454 0.000 0.890 216 L HN 0.249 nan 8.230 nan 0.000 0.431 217 A N -0.624 122.167 122.820 -0.048 0.000 1.940 217 A HA -0.128 4.196 4.320 0.007 0.000 0.219 217 A C 2.430 180.045 177.584 0.052 0.000 1.176 217 A CA 2.064 54.093 52.037 -0.013 0.000 0.631 217 A CB -1.207 17.768 19.000 -0.042 0.000 0.814 217 A HN 0.639 nan 8.150 nan 0.000 0.446 218 A N -1.259 121.606 122.820 0.074 0.000 1.898 218 A HA -0.128 4.196 4.320 0.007 0.000 0.216 218 A C 2.233 179.912 177.584 0.160 0.000 1.181 218 A CA 1.564 53.683 52.037 0.137 0.000 0.620 218 A CB -1.168 17.913 19.000 0.136 0.000 0.819 218 A HN 0.592 nan 8.150 nan 0.000 0.442 219 C N -0.188 119.207 119.300 0.159 0.000 2.432 219 C HA -0.001 4.463 4.460 0.007 0.000 0.282 219 C C 2.587 177.698 174.990 0.201 0.000 1.388 219 C CA 1.456 60.597 59.018 0.204 0.000 1.777 219 C CB -1.263 26.631 27.740 0.258 0.000 1.882 219 C HN 0.769 nan 8.230 nan 0.000 0.520 220 T N -3.135 111.512 114.554 0.155 0.000 3.105 220 T HA 0.188 4.542 4.350 0.007 0.000 0.253 220 T C 0.481 175.243 174.700 0.104 0.000 1.047 220 T CA -0.070 62.108 62.100 0.131 0.000 0.944 220 T CB -0.395 68.534 68.868 0.102 0.000 1.016 220 T HN 0.556 nan 8.240 nan 0.000 0.544 221 K N 1.203 121.677 120.400 0.124 0.000 3.125 221 K HA -0.159 4.165 4.320 0.007 0.000 0.268 221 K C -0.627 176.052 176.600 0.132 0.000 1.078 221 K CA 0.431 56.795 56.287 0.130 0.000 0.775 221 K CB -1.826 30.731 32.500 0.095 0.000 1.253 221 K HN 0.605 nan 8.250 nan 0.000 0.486 222 Q N 0.128 120.007 119.800 0.132 0.000 2.560 222 Q HA 0.086 4.430 4.340 0.007 0.000 0.238 222 Q C 0.436 176.525 176.000 0.150 0.000 1.079 222 Q CA -0.499 55.372 55.803 0.114 0.000 0.866 222 Q CB 0.535 29.302 28.738 0.049 0.000 1.153 222 Q HN 0.429 nan 8.270 nan 0.000 0.530 223 W N 4.139 125.455 121.300 0.027 0.000 2.379 223 W HA -0.189 4.474 4.660 0.005 0.000 0.307 223 W C 1.064 177.604 176.519 0.035 0.000 1.200 223 W CA 2.242 59.608 57.345 0.034 0.000 1.297 223 W CB 0.253 29.735 29.460 0.037 0.000 1.140 223 W HN 0.681 nan 8.180 nan 0.000 0.507 224 D N 0.612 121.028 120.400 0.026 0.000 2.190 224 D HA -0.212 4.432 4.640 0.007 0.000 0.200 224 D C 2.013 178.240 176.300 -0.121 0.000 0.992 224 D CA 1.750 55.711 54.000 -0.065 0.000 0.854 224 D CB -1.050 39.767 40.800 0.028 0.000 0.936 224 D HN 0.162 nan 8.370 nan 0.000 0.462 225 V N 0.624 120.481 119.914 -0.095 0.000 2.379 225 V HA -0.178 3.946 4.120 0.007 0.000 0.245 225 V C 2.959 178.979 176.094 -0.124 0.000 1.044 225 V CA 1.118 63.371 62.300 -0.079 0.000 1.036 225 V CB -0.342 31.447 31.823 -0.058 0.000 0.664 225 V HN 0.108 nan 8.190 nan 0.000 0.453 226 V N 0.286 120.063 119.914 -0.227 0.000 2.287 226 V HA -0.304 3.820 4.120 0.007 0.000 0.248 226 V C 2.614 178.435 176.094 -0.455 0.000 1.053 226 V CA 2.721 64.825 62.300 -0.327 0.000 1.027 226 V CB -1.182 30.410 31.823 -0.385 0.000 0.646 226 V HN 0.628 nan 8.190 nan 0.000 0.447 227 T N -0.867 113.283 114.554 -0.675 0.000 2.635 227 T HA -0.307 4.047 4.350 0.007 0.000 0.267 227 T C 1.764 176.327 174.700 -0.228 0.000 1.040 227 T CA 2.471 64.252 62.100 -0.530 0.000 1.156 227 T CB -0.464 68.109 68.868 -0.491 0.000 0.863 227 T HN 0.589 nan 8.240 nan 0.000 0.430 228 Y N 1.386 121.543 120.300 -0.238 0.000 2.242 228 Y HA 0.019 4.573 4.550 0.007 0.000 0.291 228 Y C 2.055 177.873 175.900 -0.136 0.000 1.137 228 Y CA 0.966 58.977 58.100 -0.149 0.000 1.181 228 Y CB -0.396 37.998 38.460 -0.110 0.000 0.989 228 Y HN 0.112 nan 8.280 nan 0.000 0.527 229 L N -0.487 120.703 121.223 -0.055 0.000 2.191 229 L HA -0.221 4.123 4.340 0.007 0.000 0.212 229 L C 2.009 178.768 176.870 -0.185 0.000 1.103 229 L CA 1.026 55.797 54.840 -0.115 0.000 0.769 229 L CB -0.339 41.663 42.059 -0.095 0.000 0.908 229 L HN 0.318 nan 8.230 nan 0.000 0.438 230 L N -1.523 119.584 121.223 -0.194 0.000 2.354 230 L HA -0.022 4.322 4.340 0.007 0.000 0.212 230 L C 2.008 178.773 176.870 -0.175 0.000 1.091 230 L CA 0.640 55.383 54.840 -0.162 0.000 0.828 230 L CB -0.000 41.967 42.059 -0.152 0.000 0.973 230 L HN 0.202 nan 8.230 nan 0.000 0.461 231 E N -0.321 119.737 120.200 -0.236 0.000 2.372 231 E HA 0.019 4.373 4.350 0.007 0.000 0.201 231 E C 0.362 176.774 176.600 -0.313 0.000 0.938 231 E CA -0.306 55.959 56.400 -0.226 0.000 0.944 231 E CB 0.312 29.904 29.700 -0.180 0.000 0.937 231 E HN 0.439 nan 8.360 nan 0.000 0.495 232 N N 3.080 121.470 118.700 -0.517 0.000 2.353 232 N HA -0.048 4.696 4.740 0.007 0.000 0.248 232 N C -1.889 173.351 175.510 -0.450 0.000 1.240 232 N CA -0.367 52.300 53.050 -0.638 0.000 0.862 232 N CB 1.052 38.904 38.487 -1.058 0.000 1.086 232 N HN -0.092 nan 8.380 nan 0.000 0.453 233 P HA -0.020 nan 4.420 nan 0.000 0.245 233 P C 0.629 177.723 177.300 -0.344 0.000 1.206 233 P CA 0.901 63.759 63.100 -0.403 0.000 0.781 233 P CB 0.056 31.524 31.700 -0.387 0.000 0.994 234 H N 0.256 119.269 119.070 -0.096 0.000 2.294 234 H HA 0.158 4.718 4.556 0.006 0.000 0.306 234 H C 0.428 175.726 175.328 -0.051 0.000 1.065 234 H CA 1.018 57.032 56.048 -0.056 0.000 1.343 234 H CB -0.228 29.515 29.762 -0.031 0.000 1.396 234 H HN 0.194 nan 8.280 nan 0.000 0.506 235 Q N 1.030 120.858 119.800 0.047 0.000 3.021 235 Q HA 0.254 4.598 4.340 0.007 0.000 0.234 235 Q C -2.696 173.271 176.000 -0.054 0.000 0.930 235 Q CA -1.694 54.114 55.803 0.008 0.000 0.714 235 Q CB 2.831 31.583 28.738 0.023 0.000 1.325 235 Q HN 0.195 nan 8.270 nan 0.000 0.473 236 P HA 0.085 nan 4.420 nan 0.000 0.268 236 P C -0.884 176.409 177.300 -0.012 0.000 1.204 236 P CA -0.001 63.052 63.100 -0.079 0.000 0.768 236 P CB 1.011 32.671 31.700 -0.067 0.000 0.842 237 A N 2.925 125.703 122.820 -0.071 0.000 2.289 237 A HA 0.374 4.698 4.320 0.007 0.000 0.298 237 A C 0.633 178.268 177.584 0.085 0.000 1.208 237 A CA -0.401 51.598 52.037 -0.064 0.000 0.845 237 A CB 0.043 18.908 19.000 -0.225 0.000 1.125 237 A HN 0.506 nan 8.150 nan 0.000 0.517 238 S N 2.206 118.068 115.700 0.270 0.000 2.549 238 S HA 0.243 4.717 4.470 0.007 0.000 0.279 238 S C 1.073 175.736 174.600 0.106 0.000 1.321 238 S CA -0.541 57.739 58.200 0.133 0.000 1.054 238 S CB -0.051 63.191 63.200 0.070 0.000 0.899 238 S HN 0.560 nan 8.310 nan 0.000 0.497 239 L N 4.159 125.412 121.223 0.049 0.000 2.275 239 L HA -0.005 4.339 4.340 0.007 0.000 0.215 239 L C 2.249 179.148 176.870 0.048 0.000 1.119 239 L CA 1.118 55.981 54.840 0.038 0.000 0.790 239 L CB -0.306 41.762 42.059 0.015 0.000 0.919 239 L HN 0.732 nan 8.230 nan 0.000 0.443 240 E N 0.517 120.743 120.200 0.043 0.000 2.427 240 E HA 0.072 4.426 4.350 0.007 0.000 0.196 240 E C 0.976 177.601 176.600 0.041 0.000 1.028 240 E CA 0.142 56.565 56.400 0.038 0.000 0.864 240 E CB 0.032 29.744 29.700 0.019 0.000 0.813 240 E HN 0.426 nan 8.360 nan 0.000 0.514 241 A N 2.093 124.944 122.820 0.051 0.000 2.498 241 A HA 0.173 4.497 4.320 0.007 0.000 0.239 241 A C 0.536 178.156 177.584 0.060 0.000 1.068 241 A CA 0.165 52.232 52.037 0.051 0.000 0.766 241 A CB 0.053 19.124 19.000 0.119 0.000 1.003 241 A HN 0.153 nan 8.150 nan 0.000 0.497 242 T N -0.029 114.547 114.554 0.037 0.000 2.908 242 T HA 0.611 4.965 4.350 0.007 0.000 0.290 242 T C -0.425 174.273 174.700 -0.003 0.000 1.034 242 T CA -0.434 61.676 62.100 0.016 0.000 1.010 242 T CB 1.537 70.401 68.868 -0.007 0.000 1.068 242 T HN 0.741 nan 8.240 nan 0.000 0.481 243 D N 0.359 120.742 120.400 -0.029 0.000 2.478 243 D HA 0.217 4.861 4.640 0.007 0.000 0.274 243 D C 1.724 177.949 176.300 -0.124 0.000 1.234 243 D CA -0.158 53.814 54.000 -0.046 0.000 1.069 243 D CB 0.187 40.968 40.800 -0.031 0.000 1.113 243 D HN 0.546 nan 8.370 nan 0.000 0.571 244 S N -1.009 114.623 115.700 -0.112 0.000 2.440 244 S HA -0.153 4.321 4.470 0.007 0.000 0.238 244 S C 1.705 176.068 174.600 -0.394 0.000 1.010 244 S CA 0.698 58.804 58.200 -0.156 0.000 0.972 244 S CB -0.791 62.353 63.200 -0.093 0.000 0.774 244 S HN 0.524 nan 8.310 nan 0.000 0.501 245 L N 0.794 121.765 121.223 -0.419 0.000 2.611 245 L HA 0.385 4.729 4.340 0.007 0.000 0.229 245 L C 1.711 178.069 176.870 -0.853 0.000 1.137 245 L CA 0.159 54.656 54.840 -0.573 0.000 0.901 245 L CB -0.875 41.030 42.059 -0.256 0.000 1.098 245 L HN 0.518 nan 8.230 nan 0.000 0.456 246 G N 0.493 108.756 108.800 -0.894 0.000 2.179 246 G HA2 -0.277 3.687 3.960 0.007 0.000 0.257 246 G HA3 -0.277 3.687 3.960 0.007 0.000 0.257 246 G C 0.004 174.733 174.900 -0.285 0.000 1.010 246 G CA -0.060 44.798 45.100 -0.403 0.000 0.736 246 G HN 0.401 nan 8.290 nan 0.000 0.513 247 N N 1.281 119.833 118.700 -0.247 0.000 2.419 247 N HA 0.491 5.235 4.740 0.007 0.000 0.264 247 N C 0.904 176.430 175.510 0.027 0.000 1.031 247 N CA 0.595 53.532 53.050 -0.189 0.000 0.951 247 N CB 1.273 39.784 38.487 0.040 0.000 1.101 247 N HN 0.565 nan 8.380 nan 0.000 0.488 248 T N -1.863 112.801 114.554 0.183 0.000 2.754 248 T HA 0.095 4.449 4.350 0.007 0.000 0.286 248 T C 1.523 176.358 174.700 0.224 0.000 0.997 248 T CA -0.665 61.569 62.100 0.224 0.000 0.982 248 T CB 0.660 69.688 68.868 0.266 0.000 1.027 248 T HN 0.121 nan 8.240 nan 0.000 0.529 249 V N 1.082 121.083 119.914 0.145 0.000 2.380 249 V HA -0.140 3.984 4.120 0.007 0.000 0.251 249 V C 2.388 178.569 176.094 0.145 0.000 1.063 249 V CA 1.995 64.371 62.300 0.126 0.000 1.055 249 V CB -1.082 30.789 31.823 0.080 0.000 0.657 249 V HN 0.814 nan 8.190 nan 0.000 0.455 250 L N -0.664 120.616 121.223 0.095 0.000 2.046 250 L HA -0.165 4.179 4.340 0.007 0.000 0.208 250 L C 2.660 179.648 176.870 0.197 0.000 1.077 250 L CA 1.987 56.863 54.840 0.060 0.000 0.747 250 L CB -1.064 40.912 42.059 -0.139 0.000 0.896 250 L HN 0.431 nan 8.230 nan 0.000 0.432 251 H N -0.145 119.043 119.070 0.196 0.000 2.353 251 H HA -0.118 4.441 4.556 0.006 0.000 0.300 251 H C 2.313 177.785 175.328 0.240 0.000 1.090 251 H CA 1.520 57.689 56.048 0.203 0.000 1.327 251 H CB -0.006 29.850 29.762 0.157 0.000 1.383 251 H HN 0.396 nan 8.280 nan 0.000 0.508 252 A N 1.130 124.173 122.820 0.372 0.000 1.933 252 A HA -0.105 4.219 4.320 0.007 0.000 0.218 252 A C 2.691 180.468 177.584 0.320 0.000 1.175 252 A CA 0.916 53.170 52.037 0.361 0.000 0.628 252 A CB -0.783 18.335 19.000 0.197 0.000 0.814 252 A HN 0.242 nan 8.150 nan 0.000 0.444 253 L N -0.701 120.691 121.223 0.281 0.000 2.056 253 L HA -0.155 4.189 4.340 0.007 0.000 0.207 253 L C 2.535 179.551 176.870 0.242 0.000 1.078 253 L CA 1.036 56.037 54.840 0.268 0.000 0.749 253 L CB -0.584 41.660 42.059 0.310 0.000 0.901 253 L HN 0.236 nan 8.230 nan 0.000 0.433 254 V N -0.446 119.612 119.914 0.240 0.000 2.287 254 V HA -0.337 3.787 4.120 0.007 0.000 0.248 254 V C 2.618 178.816 176.094 0.174 0.000 1.053 254 V CA 1.691 64.097 62.300 0.178 0.000 1.027 254 V CB -0.439 31.483 31.823 0.166 0.000 0.646 254 V HN 0.368 nan 8.190 nan 0.000 0.447 255 M N -1.186 118.546 119.600 0.220 0.000 2.067 255 M HA -0.087 4.397 4.480 0.007 0.000 0.260 255 M C 2.215 178.652 176.300 0.227 0.000 1.069 255 M CA 1.725 57.147 55.300 0.204 0.000 1.117 255 M CB -1.045 31.701 32.600 0.242 0.000 1.334 255 M HN 0.233 nan 8.290 nan 0.000 0.407 256 I N 0.467 121.208 120.570 0.284 0.000 2.756 256 I HA -0.060 4.114 4.170 0.007 0.000 0.262 256 I C 0.690 176.925 176.117 0.196 0.000 1.225 256 I CA 0.285 61.751 61.300 0.277 0.000 1.472 256 I CB -0.952 37.231 38.000 0.305 0.000 1.094 256 I HN 0.004 nan 8.210 nan 0.000 0.454 257 A N 1.608 124.526 122.820 0.163 0.000 2.409 257 A HA 0.245 4.569 4.320 0.007 0.000 0.267 257 A C -0.029 177.611 177.584 0.094 0.000 1.127 257 A CA -0.520 51.588 52.037 0.119 0.000 0.795 257 A CB -0.157 18.905 19.000 0.104 0.000 1.061 257 A HN 0.447 nan 8.150 nan 0.000 0.502 258 D N 0.818 121.263 120.400 0.076 0.000 2.387 258 D HA 0.168 4.812 4.640 0.007 0.000 0.251 258 D C 0.068 176.396 176.300 0.047 0.000 1.141 258 D CA -0.621 53.412 54.000 0.056 0.000 0.987 258 D CB 0.473 41.300 40.800 0.045 0.000 1.116 258 D HN 0.375 nan 8.370 nan 0.000 0.491 259 N N -0.694 118.029 118.700 0.037 0.000 2.455 259 N HA 0.089 4.833 4.740 0.007 0.000 0.258 259 N C -0.714 174.813 175.510 0.027 0.000 1.158 259 N CA -0.304 52.767 53.050 0.034 0.000 0.893 259 N CB 0.166 38.672 38.487 0.032 0.000 1.173 259 N HN 0.399 nan 8.380 nan 0.000 0.503 260 S N 0.070 115.786 115.700 0.026 0.000 2.564 260 S HA 0.203 4.677 4.470 0.007 0.000 0.278 260 S C -1.345 173.266 174.600 0.019 0.000 1.333 260 S CA -1.397 56.815 58.200 0.020 0.000 1.048 260 S CB 0.880 64.091 63.200 0.018 0.000 0.900 260 S HN 0.135 nan 8.310 nan 0.000 0.505 261 P HA -0.089 nan 4.420 nan 0.000 0.216 261 P C 1.171 178.477 177.300 0.011 0.000 1.150 261 P CA 1.073 64.181 63.100 0.014 0.000 0.837 261 P CB 0.139 31.846 31.700 0.011 0.000 0.786 262 E N -0.710 119.495 120.200 0.007 0.000 2.046 262 E HA -0.189 4.165 4.350 0.007 0.000 0.190 262 E C 2.146 178.748 176.600 0.004 0.000 0.982 262 E CA 0.826 57.225 56.400 -0.000 0.000 0.800 262 E CB -0.457 29.241 29.700 -0.004 0.000 0.756 262 E HN 0.050 nan 8.360 nan 0.000 0.449 263 N N 0.026 118.734 118.700 0.014 0.000 2.120 263 N HA -0.131 4.613 4.740 0.007 0.000 0.188 263 N C 1.821 177.351 175.510 0.033 0.000 1.024 263 N CA 1.479 54.544 53.050 0.026 0.000 0.852 263 N CB -0.080 38.428 38.487 0.035 0.000 1.003 263 N HN 0.023 nan 8.380 nan 0.000 0.424 264 S N 0.526 116.243 115.700 0.029 0.000 2.383 264 S HA -0.051 4.423 4.470 0.007 0.000 0.229 264 S C 2.068 176.679 174.600 0.017 0.000 1.030 264 S CA 1.114 59.328 58.200 0.024 0.000 1.002 264 S CB -0.346 62.866 63.200 0.020 0.000 0.829 264 S HN 0.594 nan 8.310 nan 0.000 0.467 265 A N 1.341 124.178 122.820 0.027 0.000 1.902 265 A HA -0.027 4.297 4.320 0.007 0.000 0.217 265 A C 2.076 179.735 177.584 0.126 0.000 1.181 265 A CA 1.193 53.271 52.037 0.068 0.000 0.623 265 A CB -0.655 18.370 19.000 0.042 0.000 0.818 265 A HN 0.478 nan 8.150 nan 0.000 0.443 266 L N -0.733 120.511 121.223 0.035 0.000 2.109 266 L HA -0.105 4.238 4.340 0.007 0.000 0.207 266 L C 2.462 179.385 176.870 0.088 0.000 1.086 266 L CA 0.751 55.601 54.840 0.018 0.000 0.760 266 L CB -0.571 41.485 42.059 -0.005 0.000 0.910 266 L HN 0.223 nan 8.230 nan 0.000 0.437 267 V N 0.256 120.220 119.914 0.084 0.000 2.358 267 V HA -0.267 3.857 4.120 0.007 0.000 0.246 267 V C 2.339 178.497 176.094 0.107 0.000 1.047 267 V CA 1.705 64.072 62.300 0.111 0.000 1.035 267 V CB -0.228 31.654 31.823 0.098 0.000 0.658 267 V HN 0.292 nan 8.190 nan 0.000 0.452 268 I N -0.696 119.880 120.570 0.010 0.000 2.179 268 I HA -0.269 3.905 4.170 0.007 0.000 0.242 268 I C 2.479 178.551 176.117 -0.074 0.000 1.088 268 I CA 1.692 62.900 61.300 -0.153 0.000 1.357 268 I CB -0.458 37.287 38.000 -0.425 0.000 1.051 268 I HN 0.348 nan 8.210 nan 0.000 0.409 269 H N -0.569 118.443 119.070 -0.096 0.000 2.319 269 H HA -0.254 4.306 4.556 0.007 0.000 0.299 269 H C 2.031 177.305 175.328 -0.090 0.000 1.092 269 H CA 2.253 58.239 56.048 -0.104 0.000 1.302 269 H CB -0.183 29.508 29.762 -0.118 0.000 1.373 269 H HN 0.185 nan 8.280 nan 0.000 0.497 270 M N -0.599 119.076 119.600 0.125 0.000 2.086 270 M HA -0.167 4.317 4.480 0.007 0.000 0.261 270 M C 1.876 178.294 176.300 0.197 0.000 1.067 270 M CA 1.539 56.931 55.300 0.155 0.000 1.116 270 M CB -0.617 32.112 32.600 0.215 0.000 1.348 270 M HN 0.338 nan 8.290 nan 0.000 0.407 271 Y N 0.765 121.110 120.300 0.074 0.000 2.097 271 Y HA -0.309 4.245 4.550 0.006 0.000 0.282 271 Y C 2.040 177.985 175.900 0.075 0.000 1.152 271 Y CA 2.443 60.592 58.100 0.081 0.000 1.136 271 Y CB -0.407 38.090 38.460 0.062 0.000 0.975 271 Y HN 0.312 nan 8.280 nan 0.000 0.498 272 D N -0.594 119.956 120.400 0.250 0.000 2.123 272 D HA -0.169 4.475 4.640 0.007 0.000 0.196 272 D C 2.305 178.636 176.300 0.050 0.000 0.992 272 D CA 1.530 55.618 54.000 0.147 0.000 0.833 272 D CB -0.795 40.049 40.800 0.073 0.000 0.954 272 D HN 0.555 nan 8.370 nan 0.000 0.455 273 G N 0.801 109.595 108.800 -0.010 0.000 2.442 273 G HA2 -0.208 3.756 3.960 0.007 0.000 0.219 273 G HA3 -0.208 3.756 3.960 0.007 0.000 0.219 273 G C 1.839 176.919 174.900 0.300 0.000 1.141 273 G CA 0.321 45.406 45.100 -0.024 0.000 0.763 273 G HN 0.259 nan 8.290 nan 0.000 0.554 274 L N -0.299 121.072 121.223 0.247 0.000 2.156 274 L HA 0.104 4.448 4.340 0.007 0.000 0.208 274 L C 2.785 179.687 176.870 0.054 0.000 1.095 274 L CA 0.317 55.257 54.840 0.167 0.000 0.770 274 L CB -0.248 41.849 42.059 0.063 0.000 0.914 274 L HN 0.172 nan 8.230 nan 0.000 0.439 275 L N -1.006 120.217 121.223 -0.001 0.000 2.156 275 L HA -0.165 4.179 4.340 0.007 0.000 0.208 275 L C 2.673 179.561 176.870 0.031 0.000 1.095 275 L CA 0.898 55.731 54.840 -0.012 0.000 0.770 275 L CB -0.423 41.622 42.059 -0.023 0.000 0.914 275 L HN 0.322 nan 8.230 nan 0.000 0.439 276 Q N -0.398 119.438 119.800 0.060 0.000 2.030 276 Q HA -0.229 4.115 4.340 0.007 0.000 0.204 276 Q C 2.339 178.385 176.000 0.077 0.000 0.986 276 Q CA 1.503 57.348 55.803 0.069 0.000 0.843 276 Q CB -0.126 28.664 28.738 0.087 0.000 0.904 276 Q HN 0.480 nan 8.270 nan 0.000 0.420 277 M N -0.516 119.151 119.600 0.112 0.000 2.213 277 M HA -0.079 4.404 4.480 0.007 0.000 0.263 277 M C 2.202 178.524 176.300 0.036 0.000 1.062 277 M CA 1.357 56.705 55.300 0.080 0.000 1.105 277 M CB -0.982 31.672 32.600 0.090 0.000 1.385 277 M HN 0.315 nan 8.290 nan 0.000 0.417 278 G N 0.378 109.196 108.800 0.029 0.000 2.440 278 G HA2 -0.115 3.848 3.960 0.007 0.000 0.218 278 G HA3 -0.115 3.848 3.960 0.007 0.000 0.218 278 G C 1.670 176.575 174.900 0.009 0.000 1.154 278 G CA 1.158 46.264 45.100 0.009 0.000 0.767 278 G HN 0.535 nan 8.290 nan 0.000 0.552 279 A N 0.780 123.609 122.820 0.014 0.000 1.933 279 A HA 0.002 4.326 4.320 0.007 0.000 0.218 279 A C 2.482 180.072 177.584 0.010 0.000 1.175 279 A CA 1.589 53.632 52.037 0.011 0.000 0.628 279 A CB -0.273 18.736 19.000 0.014 0.000 0.814 279 A HN 0.407 nan 8.150 nan 0.000 0.444 280 R N -0.774 119.734 120.500 0.014 0.000 2.080 280 R HA 0.147 4.491 4.340 0.007 0.000 0.222 280 R C 1.957 178.257 176.300 -0.001 0.000 1.107 280 R CA 1.216 57.322 56.100 0.009 0.000 0.980 280 R CB -0.415 29.894 30.300 0.016 0.000 0.879 280 R HN 0.456 nan 8.270 nan 0.000 0.439 281 L N 0.439 121.661 121.223 -0.002 0.000 2.102 281 L HA 0.040 4.384 4.340 0.007 0.000 0.202 281 L C 1.061 177.925 176.870 -0.009 0.000 1.076 281 L CA 0.370 55.203 54.840 -0.012 0.000 0.761 281 L CB 0.077 42.125 42.059 -0.017 0.000 0.921 281 L HN 0.287 nan 8.230 nan 0.000 0.444 282 C N -2.660 116.637 119.300 -0.004 0.000 2.816 282 C HA 0.470 4.934 4.460 0.007 0.000 0.255 282 C C -1.620 173.369 174.990 -0.002 0.000 1.141 282 C CA -1.816 57.200 59.018 -0.003 0.000 1.554 282 C CB -0.149 27.590 27.740 -0.002 0.000 1.778 282 C HN 0.077 nan 8.230 nan 0.000 0.429 283 P HA -0.073 nan 4.420 nan 0.000 0.222 283 P C 1.857 179.155 177.300 -0.002 0.000 1.153 283 P CA 1.620 64.719 63.100 -0.002 0.000 0.798 283 P CB 0.128 31.827 31.700 -0.002 0.000 0.796 284 T N -1.095 113.457 114.554 -0.003 0.000 2.904 284 T HA 0.003 4.357 4.350 0.007 0.000 0.267 284 T C 0.688 175.387 174.700 -0.001 0.000 1.059 284 T CA 0.506 62.605 62.100 -0.003 0.000 1.137 284 T CB -0.586 68.280 68.868 -0.004 0.000 0.879 284 T HN -0.224 nan 8.240 nan 0.000 0.467 285 V N 2.767 122.682 119.914 0.000 0.000 2.408 285 V HA 0.303 4.427 4.120 0.007 0.000 0.267 285 V C 0.235 176.332 176.094 0.004 0.000 1.047 285 V CA -0.419 61.884 62.300 0.004 0.000 0.937 285 V CB 1.086 32.913 31.823 0.006 0.000 0.999 285 V HN 0.393 nan 8.190 nan 0.000 0.472 286 Q N 3.872 123.675 119.800 0.006 0.000 2.452 286 Q HA 0.290 4.634 4.340 0.007 0.000 0.230 286 Q C 0.971 176.979 176.000 0.013 0.000 1.180 286 Q CA -0.190 55.616 55.803 0.005 0.000 0.914 286 Q CB 0.434 29.173 28.738 0.002 0.000 1.408 286 Q HN 0.770 nan 8.270 nan 0.000 0.520 287 L N 2.201 123.428 121.223 0.007 0.000 2.187 287 L HA -0.211 4.133 4.340 0.007 0.000 0.213 287 L C 1.728 178.608 176.870 0.017 0.000 1.100 287 L CA 1.266 56.111 54.840 0.008 0.000 0.765 287 L CB -0.080 41.967 42.059 -0.021 0.000 0.904 287 L HN 0.635 nan 8.230 nan 0.000 0.437 288 E N -0.560 119.650 120.200 0.017 0.000 2.478 288 E HA -0.098 4.256 4.350 0.007 0.000 0.194 288 E C 1.412 178.040 176.600 0.046 0.000 1.045 288 E CA 0.121 56.542 56.400 0.035 0.000 0.868 288 E CB 0.405 30.138 29.700 0.055 0.000 0.885 288 E HN 0.324 nan 8.360 nan 0.000 0.505 289 E N -0.061 120.167 120.200 0.045 0.000 2.474 289 E HA 0.081 4.435 4.350 0.007 0.000 0.195 289 E C 0.101 176.750 176.600 0.082 0.000 1.039 289 E CA -0.007 56.425 56.400 0.053 0.000 0.881 289 E CB 0.432 30.151 29.700 0.031 0.000 0.970 289 E HN 0.323 nan 8.360 nan 0.000 0.486 290 I N 1.787 122.422 120.570 0.108 0.000 2.505 290 I HA -0.036 4.138 4.170 0.007 0.000 0.287 290 I C 0.719 176.981 176.117 0.241 0.000 1.104 290 I CA 0.147 61.537 61.300 0.150 0.000 1.387 290 I CB 0.436 38.529 38.000 0.156 0.000 1.404 290 I HN -0.174 nan 8.210 nan 0.000 0.528 291 S N 5.967 121.763 115.700 0.160 0.000 2.554 291 S HA 0.295 4.769 4.470 0.007 0.000 0.278 291 S C 0.014 174.660 174.600 0.077 0.000 1.242 291 S CA -0.932 57.358 58.200 0.150 0.000 1.051 291 S CB 0.666 63.923 63.200 0.096 0.000 0.986 291 S HN 0.743 nan 8.310 nan 0.000 0.502 292 N N 2.751 121.456 118.700 0.009 0.000 2.431 292 N HA 0.198 4.942 4.740 0.007 0.000 0.289 292 N C 0.632 176.196 175.510 0.090 0.000 1.277 292 N CA -0.050 52.951 53.050 -0.081 0.000 0.972 292 N CB -0.474 37.813 38.487 -0.332 0.000 1.143 292 N HN 0.621 nan 8.380 nan 0.000 0.578 293 H N -1.135 117.878 119.070 -0.095 0.000 2.457 293 H HA 0.004 4.565 4.556 0.008 0.000 0.297 293 H C 0.716 176.013 175.328 -0.051 0.000 1.092 293 H CA 1.426 57.434 56.048 -0.068 0.000 1.309 293 H CB 0.020 29.733 29.762 -0.080 0.000 1.382 293 H HN 0.598 nan 8.280 nan 0.000 0.535 294 Q N -0.676 119.170 119.800 0.076 0.000 2.280 294 Q HA 0.190 4.534 4.340 0.007 0.000 0.201 294 Q C 0.408 176.429 176.000 0.035 0.000 0.890 294 Q CA 0.233 56.057 55.803 0.036 0.000 0.947 294 Q CB 0.856 29.607 28.738 0.022 0.000 1.081 294 Q HN 0.568 nan 8.270 nan 0.000 0.502 295 G N 1.454 110.281 108.800 0.044 0.000 2.256 295 G HA2 -0.246 3.718 3.960 0.007 0.000 0.272 295 G HA3 -0.246 3.718 3.960 0.007 0.000 0.272 295 G C -0.406 174.538 174.900 0.074 0.000 1.076 295 G CA -0.068 45.062 45.100 0.049 0.000 0.882 295 G HN 0.235 nan 8.290 nan 0.000 0.497 296 L N 0.861 122.147 121.223 0.105 0.000 2.362 296 L HA 0.661 5.005 4.340 0.007 0.000 0.275 296 L C 0.960 177.997 176.870 0.279 0.000 0.998 296 L CA -0.647 54.286 54.840 0.156 0.000 0.820 296 L CB 2.094 44.242 42.059 0.147 0.000 1.270 296 L HN 0.360 nan 8.230 nan 0.000 0.415 297 T N -1.202 113.486 114.554 0.224 0.000 2.874 297 T HA 0.304 4.658 4.350 0.007 0.000 0.281 297 T C -1.976 172.792 174.700 0.113 0.000 0.994 297 T CA -1.817 60.409 62.100 0.210 0.000 1.015 297 T CB 1.359 70.300 68.868 0.122 0.000 1.028 297 T HN 0.295 nan 8.240 nan 0.000 0.523 298 P HA -0.116 nan 4.420 nan 0.000 0.217 298 P C 1.615 178.959 177.300 0.073 0.000 1.148 298 P CA 0.485 63.494 63.100 -0.152 0.000 0.834 298 P CB -0.068 31.580 31.700 -0.087 0.000 0.783 299 L N -0.178 121.113 121.223 0.113 0.000 1.994 299 L HA -0.166 4.178 4.340 0.007 0.000 0.208 299 L C 2.046 179.089 176.870 0.290 0.000 1.071 299 L CA 2.103 57.061 54.840 0.196 0.000 0.745 299 L CB -0.981 41.164 42.059 0.145 0.000 0.892 299 L HN -0.205 nan 8.230 nan 0.000 0.431 300 K N -0.472 120.048 120.400 0.199 0.000 2.057 300 K HA -0.179 4.145 4.320 0.007 0.000 0.207 300 K C 2.147 178.808 176.600 0.101 0.000 1.049 300 K CA 1.668 58.046 56.287 0.152 0.000 0.931 300 K CB -0.820 31.754 32.500 0.124 0.000 0.714 300 K HN 0.308 nan 8.250 nan 0.000 0.440 301 L N 1.423 122.724 121.223 0.129 0.000 2.017 301 L HA -0.115 4.229 4.340 0.007 0.000 0.208 301 L C 2.324 179.238 176.870 0.074 0.000 1.073 301 L CA 1.847 56.755 54.840 0.113 0.000 0.745 301 L CB -0.740 41.432 42.059 0.189 0.000 0.894 301 L HN 0.162 nan 8.230 nan 0.000 0.432 302 A N -0.645 122.243 122.820 0.114 0.000 1.986 302 A HA -0.179 4.145 4.320 0.007 0.000 0.220 302 A C 2.399 179.951 177.584 -0.053 0.000 1.171 302 A CA 2.004 54.111 52.037 0.115 0.000 0.640 302 A CB -1.063 18.092 19.000 0.259 0.000 0.811 302 A HN 0.602 nan 8.150 nan 0.000 0.451 303 A N -0.684 121.985 122.820 -0.251 0.000 1.874 303 A HA -0.038 4.286 4.320 0.007 0.000 0.214 303 A C 2.116 179.541 177.584 -0.265 0.000 1.189 303 A CA 1.633 53.316 52.037 -0.591 0.000 0.615 303 A CB -0.421 18.096 19.000 -0.805 0.000 0.830 303 A HN 0.481 nan 8.150 nan 0.000 0.443 304 K N -0.305 120.014 120.400 -0.135 0.000 2.063 304 K HA -0.169 4.155 4.320 0.007 0.000 0.208 304 K C 1.387 177.953 176.600 -0.055 0.000 1.048 304 K CA 1.579 57.822 56.287 -0.073 0.000 0.928 304 K CB -0.064 32.420 32.500 -0.026 0.000 0.713 304 K HN 0.342 nan 8.250 nan 0.000 0.442 305 E N -0.711 119.468 120.200 -0.036 0.000 2.511 305 E HA -0.024 4.330 4.350 0.007 0.000 0.196 305 E C 0.966 177.553 176.600 -0.021 0.000 1.066 305 E CA 0.812 57.204 56.400 -0.013 0.000 0.871 305 E CB 0.265 29.976 29.700 0.018 0.000 0.863 305 E HN 0.596 nan 8.360 nan 0.000 0.520 306 G N 2.289 111.055 108.800 -0.058 0.000 2.168 306 G HA2 -0.279 3.685 3.960 0.007 0.000 0.257 306 G HA3 -0.279 3.685 3.960 0.007 0.000 0.257 306 G C 0.248 175.136 174.900 -0.020 0.000 0.997 306 G CA 0.203 45.270 45.100 -0.055 0.000 0.708 306 G HN 0.080 nan 8.290 nan 0.000 0.520 307 K N 1.295 121.696 120.400 0.001 0.000 2.480 307 K HA 0.272 4.596 4.320 0.007 0.000 0.241 307 K C 1.964 178.614 176.600 0.083 0.000 1.261 307 K CA -0.583 55.731 56.287 0.045 0.000 1.193 307 K CB -0.143 32.395 32.500 0.063 0.000 1.598 307 K HN 0.316 nan 8.250 nan 0.000 0.278 308 I N 0.245 120.856 120.570 0.069 0.000 2.145 308 I HA -0.304 3.870 4.170 0.007 0.000 0.244 308 I C 2.135 178.357 176.117 0.175 0.000 1.075 308 I CA 1.431 62.806 61.300 0.125 0.000 1.332 308 I CB -0.527 37.520 38.000 0.079 0.000 1.033 308 I HN 0.433 nan 8.210 nan 0.000 0.410 309 E N 0.986 121.249 120.200 0.106 0.000 2.072 309 E HA -0.198 4.156 4.350 0.007 0.000 0.191 309 E C 2.193 178.841 176.600 0.079 0.000 0.985 309 E CA 1.341 57.790 56.400 0.081 0.000 0.801 309 E CB -0.200 29.530 29.700 0.050 0.000 0.750 309 E HN 0.660 nan 8.360 nan 0.000 0.452 310 I N -0.912 119.702 120.570 0.073 0.000 2.876 310 I HA -0.082 4.092 4.170 0.007 0.000 0.264 310 I C 2.112 178.260 176.117 0.052 0.000 1.204 310 I CA 0.711 62.025 61.300 0.024 0.000 1.485 310 I CB -0.281 37.697 38.000 -0.035 0.000 1.103 310 I HN -0.061 nan 8.210 nan 0.000 0.446 311 F N 1.924 121.861 119.950 -0.022 0.000 2.186 311 F HA -0.068 4.463 4.527 0.006 0.000 0.299 311 F C 2.564 178.365 175.800 0.002 0.000 1.090 311 F CA 1.718 59.710 58.000 -0.012 0.000 1.307 311 F CB -0.398 38.603 39.000 0.002 0.000 1.019 311 F HN -0.006 nan 8.300 nan 0.000 0.489 312 R N -1.225 119.253 120.500 -0.036 0.000 2.120 312 R HA -0.224 4.120 4.340 0.007 0.000 0.234 312 R C 2.251 178.478 176.300 -0.122 0.000 1.123 312 R CA 1.826 57.855 56.100 -0.118 0.000 0.975 312 R CB -0.527 29.783 30.300 0.016 0.000 0.866 312 R HN 0.501 nan 8.270 nan 0.000 0.446 313 H N -0.094 118.887 119.070 -0.147 0.000 2.343 313 H HA 0.059 4.620 4.556 0.007 0.000 0.303 313 H C 1.862 177.093 175.328 -0.161 0.000 1.068 313 H CA 1.821 57.786 56.048 -0.138 0.000 1.359 313 H CB -0.011 29.671 29.762 -0.133 0.000 1.402 313 H HN 0.118 nan 8.280 nan 0.000 0.515 314 I N 0.105 120.562 120.570 -0.188 0.000 2.264 314 I HA -0.259 3.915 4.170 0.007 0.000 0.248 314 I C 2.375 178.372 176.117 -0.200 0.000 1.111 314 I CA 0.932 62.114 61.300 -0.197 0.000 1.382 314 I CB -0.253 37.657 38.000 -0.150 0.000 1.060 314 I HN 0.309 nan 8.210 nan 0.000 0.418 315 L N 0.237 121.288 121.223 -0.286 0.000 1.989 315 L HA -0.285 4.059 4.340 0.007 0.000 0.211 315 L C 2.827 179.684 176.870 -0.022 0.000 1.071 315 L CA 1.680 56.397 54.840 -0.205 0.000 0.749 315 L CB -0.358 41.454 42.059 -0.412 0.000 0.890 315 L HN 0.304 nan 8.230 nan 0.000 0.431 316 Q N -0.685 119.038 119.800 -0.128 0.000 2.096 316 Q HA -0.265 4.079 4.340 0.007 0.000 0.204 316 Q C 2.271 178.228 176.000 -0.072 0.000 0.982 316 Q CA 1.566 57.319 55.803 -0.084 0.000 0.850 316 Q CB -0.227 28.419 28.738 -0.153 0.000 0.901 316 Q HN 0.489 nan 8.270 nan 0.000 0.422 317 R N 0.604 120.994 120.500 -0.184 0.000 2.127 317 R HA -0.157 4.187 4.340 0.007 0.000 0.238 317 R C 2.114 178.366 176.300 -0.081 0.000 1.134 317 R CA 1.144 57.160 56.100 -0.140 0.000 0.975 317 R CB -0.095 30.112 30.300 -0.154 0.000 0.865 317 R HN 0.358 nan 8.270 nan 0.000 0.447 318 E N -0.183 119.969 120.200 -0.079 0.000 2.216 318 E HA -0.093 4.261 4.350 0.007 0.000 0.192 318 E C -0.321 176.086 176.600 -0.321 0.000 0.988 318 E CA 0.563 56.850 56.400 -0.188 0.000 0.834 318 E CB 0.257 29.822 29.700 -0.227 0.000 0.772 318 E HN 0.147 nan 8.360 nan 0.000 0.479 319 F N 1.009 120.910 119.950 -0.081 0.000 2.508 319 F HA 0.270 4.800 4.527 0.006 0.000 0.329 319 F C -0.124 175.640 175.800 -0.059 0.000 1.198 319 F CA -0.485 57.477 58.000 -0.064 0.000 1.268 319 F CB 0.926 39.885 39.000 -0.068 0.000 1.584 319 F HN -0.198 nan 8.300 nan 0.000 0.570 320 S N 0.000 115.718 115.700 0.030 0.000 2.498 320 S HA 0.000 4.474 4.470 0.007 0.000 0.327 320 S CA 0.000 58.208 58.200 0.014 0.000 1.107 320 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 320 S HN 0.000 nan 8.310 nan 0.000 0.517