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 3mcq_1_A DATA FIRST_RESID 7 DATA SEQUENCE LIQRYFRRAH PSAVLGVGDD AALIQPSPGX ELAVSADXLV ANTHFYPNID DATA SEQUENCE PWLIGWKSLA VNISDXAAXG AQPRWATLTI ALPEADEDWI SKFAAGFFAC DATA SEQUENCE AAQFDIALIG GDTTRGPLTI SVQIXGETPP GASLLRSTAR ADDDIWVSGP DATA SEQUENCE LGDAALALAA IQGRYPLSDT ELAACGKALH QPQPRVVLGQ ALRGLAHSAL DATA SEQUENCE DISDGLLADL GHILEHSQVG AEVWLKAIPK SEVVSAHSQE VAIQKXILSG DATA SEQUENCE GDDYELCFTA STQHRQQIAD IGRQLSLDXA VIGRITDTQQ LVIHGLDDAP DATA SEQUENCE LT 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.854 176.870 -0.026 0.000 1.165 7 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 7 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 8 I N 2.816 123.370 120.570 -0.026 0.000 2.496 8 I HA 0.536 4.707 4.170 0.001 0.000 0.285 8 I C -0.120 175.972 176.117 -0.041 0.000 1.080 8 I CA -0.566 60.714 61.300 -0.034 0.000 1.404 8 I CB 1.278 39.259 38.000 -0.031 0.000 1.403 8 I HN 0.437 nan 8.210 nan 0.000 0.539 9 Q N 6.988 126.750 119.800 -0.062 0.000 2.377 9 Q HA 0.357 4.698 4.340 0.001 0.000 0.249 9 Q C -0.080 175.843 176.000 -0.129 0.000 1.005 9 Q CA -0.144 55.610 55.803 -0.081 0.000 0.912 9 Q CB 0.911 29.598 28.738 -0.086 0.000 1.223 9 Q HN 0.458 nan 8.270 nan 0.000 0.459 10 R N 1.065 121.508 120.500 -0.096 0.000 2.607 10 R HA 0.269 4.609 4.340 0.001 0.000 0.261 10 R C 0.621 176.853 176.300 -0.113 0.000 1.051 10 R CA -0.608 55.421 56.100 -0.118 0.000 1.110 10 R CB 0.540 30.841 30.300 0.002 0.000 1.158 10 R HN 0.467 nan 8.270 nan 0.000 0.543 11 Y N 0.014 120.318 120.300 0.007 0.000 2.274 11 Y HA -0.061 4.490 4.550 0.000 0.000 0.290 11 Y C 0.375 176.051 175.900 -0.374 0.000 1.145 11 Y CA 1.240 59.261 58.100 -0.133 0.000 1.203 11 Y CB 0.077 38.517 38.460 -0.033 0.000 0.984 11 Y HN 0.289 nan 8.280 nan 0.000 0.533 12 F N -1.272 118.765 119.950 0.144 0.000 2.576 12 F HA 0.511 5.039 4.527 0.000 0.000 0.313 12 F C 0.038 175.868 175.800 0.049 0.000 1.078 12 F CA -1.562 56.487 58.000 0.081 0.000 0.921 12 F CB 1.516 40.556 39.000 0.066 0.000 1.232 12 F HN -0.492 nan 8.300 nan 0.000 0.459 13 R N 1.323 121.956 120.500 0.221 0.000 2.428 13 R HA 0.608 4.948 4.340 0.001 0.000 0.294 13 R C -0.582 175.798 176.300 0.133 0.000 1.000 13 R CA -0.854 55.335 56.100 0.148 0.000 0.960 13 R CB 1.747 32.108 30.300 0.101 0.000 1.076 13 R HN 0.625 nan 8.270 nan 0.000 0.475 14 R N 0.978 121.524 120.500 0.077 0.000 2.664 14 R HA 0.486 4.827 4.340 0.001 0.000 0.286 14 R C -0.970 175.237 176.300 -0.153 0.000 0.967 14 R CA -0.495 55.572 56.100 -0.055 0.000 0.933 14 R CB 1.740 31.967 30.300 -0.122 0.000 1.146 14 R HN 0.720 nan 8.270 nan 0.000 0.468 15 A N 2.411 125.127 122.820 -0.174 0.000 2.425 15 A HA 0.284 4.604 4.320 0.001 0.000 0.249 15 A C -0.958 176.420 177.584 -0.342 0.000 1.084 15 A CA 0.087 52.036 52.037 -0.147 0.000 0.781 15 A CB 0.165 19.113 19.000 -0.087 0.000 1.019 15 A HN 0.839 nan 8.150 nan 0.000 0.490 16 H N 0.752 119.816 119.070 -0.009 0.000 2.797 16 H HA 0.490 5.046 4.556 0.000 0.000 0.372 16 H C -2.614 172.711 175.328 -0.005 0.000 1.168 16 H CA -1.739 54.306 56.048 -0.005 0.000 1.163 16 H CB 1.173 30.935 29.762 -0.001 0.000 1.778 16 H HN 0.395 nan 8.280 nan 0.000 0.551 17 P HA -0.030 nan 4.420 nan 0.000 0.262 17 P C -0.696 176.646 177.300 0.070 0.000 1.182 17 P CA 0.209 63.352 63.100 0.072 0.000 0.761 17 P CB 0.580 32.319 31.700 0.065 0.000 0.795 18 S N 2.761 118.493 115.700 0.053 0.000 2.442 18 S HA 0.492 4.962 4.470 0.001 0.000 0.297 18 S C 1.333 175.971 174.600 0.063 0.000 1.131 18 S CA -0.237 57.995 58.200 0.053 0.000 1.092 18 S CB 0.426 63.650 63.200 0.040 0.000 0.998 18 S HN 0.400 nan 8.310 nan 0.000 0.478 19 A N 4.863 127.717 122.820 0.058 0.000 1.972 19 A HA 0.010 4.330 4.320 0.001 0.000 0.219 19 A C 1.939 179.568 177.584 0.075 0.000 1.169 19 A CA 1.670 53.742 52.037 0.058 0.000 0.635 19 A CB -0.773 18.253 19.000 0.045 0.000 0.810 19 A HN 0.791 nan 8.150 nan 0.000 0.446 20 V N -0.046 119.922 119.914 0.089 0.000 2.427 20 V HA -0.199 3.921 4.120 0.001 0.000 0.248 20 V C 2.422 178.626 176.094 0.183 0.000 1.051 20 V CA 1.758 64.131 62.300 0.122 0.000 1.048 20 V CB -0.635 31.264 31.823 0.127 0.000 0.666 20 V HN 0.577 nan 8.190 nan 0.000 0.456 21 L N 0.357 121.686 121.223 0.177 0.000 2.313 21 L HA 0.171 4.512 4.340 0.001 0.000 0.214 21 L C 1.910 178.942 176.870 0.271 0.000 1.119 21 L CA 0.968 55.972 54.840 0.272 0.000 0.809 21 L CB -0.880 41.249 42.059 0.117 0.000 0.933 21 L HN 0.546 nan 8.230 nan 0.000 0.449 22 G N 0.729 109.617 108.800 0.146 0.000 2.258 22 G HA2 -0.263 3.697 3.960 0.001 0.000 0.274 22 G HA3 -0.263 3.697 3.960 0.001 0.000 0.274 22 G C 0.236 175.191 174.900 0.092 0.000 1.021 22 G CA 0.260 45.416 45.100 0.092 0.000 0.798 22 G HN 0.159 nan 8.290 nan 0.000 0.507 23 V N 0.772 120.754 119.914 0.114 0.000 2.508 23 V HA 0.557 4.677 4.120 0.001 0.000 0.281 23 V C 1.501 177.635 176.094 0.066 0.000 1.041 23 V CA 0.040 62.402 62.300 0.103 0.000 1.016 23 V CB 1.064 32.952 31.823 0.109 0.000 0.984 23 V HN 0.673 nan 8.190 nan 0.000 0.478 24 G N 3.254 112.088 108.800 0.056 0.000 2.491 24 G HA2 0.139 4.099 3.960 0.001 0.000 0.242 24 G HA3 0.139 4.099 3.960 0.001 0.000 0.242 24 G C 0.873 175.794 174.900 0.035 0.000 1.266 24 G CA 0.108 45.232 45.100 0.040 0.000 0.844 24 G HN 0.889 nan 8.290 nan 0.000 0.571 25 D N 1.348 121.763 120.400 0.026 0.000 2.178 25 D HA -0.182 4.459 4.640 0.001 0.000 0.201 25 D C 1.390 177.696 176.300 0.011 0.000 0.980 25 D CA 1.344 55.355 54.000 0.017 0.000 0.842 25 D CB -0.226 40.582 40.800 0.014 0.000 0.948 25 D HN 0.512 nan 8.370 nan 0.000 0.472 26 D N 1.634 122.042 120.400 0.014 0.000 2.310 26 D HA -0.068 4.573 4.640 0.001 0.000 0.212 26 D C 1.881 178.188 176.300 0.012 0.000 0.965 26 D CA 1.025 55.031 54.000 0.010 0.000 0.879 26 D CB -0.387 40.420 40.800 0.013 0.000 0.921 26 D HN 0.299 nan 8.370 nan 0.000 0.510 27 A N 0.866 123.701 122.820 0.025 0.000 2.121 27 A HA 0.180 4.501 4.320 0.001 0.000 0.218 27 A C 2.365 179.952 177.584 0.005 0.000 1.154 27 A CA 1.335 53.394 52.037 0.037 0.000 0.679 27 A CB -0.644 18.397 19.000 0.068 0.000 0.795 27 A HN 0.359 nan 8.150 nan 0.000 0.458 28 A N -0.993 121.819 122.820 -0.014 0.000 2.178 28 A HA 0.223 4.544 4.320 0.001 0.000 0.218 28 A C 0.697 178.226 177.584 -0.091 0.000 1.157 28 A CA 0.575 52.583 52.037 -0.048 0.000 0.689 28 A CB -0.245 18.732 19.000 -0.037 0.000 0.787 28 A HN 0.315 nan 8.150 nan 0.000 0.465 29 L N 0.967 122.143 121.223 -0.078 0.000 2.282 29 L HA 0.536 4.876 4.340 0.001 0.000 0.288 29 L C 0.041 176.831 176.870 -0.134 0.000 1.033 29 L CA -0.209 54.570 54.840 -0.102 0.000 0.807 29 L CB 0.738 42.762 42.059 -0.057 0.000 1.209 29 L HN 0.467 nan 8.230 nan 0.000 0.423 30 I N 0.636 121.066 120.570 -0.234 0.000 2.892 30 I HA 0.636 4.806 4.170 0.001 0.000 0.306 30 I C -0.697 175.309 176.117 -0.185 0.000 1.078 30 I CA -1.040 60.076 61.300 -0.307 0.000 1.032 30 I CB 2.391 39.821 38.000 -0.950 0.000 1.229 30 I HN 0.437 nan 8.210 nan 0.000 0.435 31 Q N 4.231 124.016 119.800 -0.025 0.000 2.413 31 Q HA 0.573 4.913 4.340 0.001 0.000 0.258 31 Q C -2.650 173.441 176.000 0.151 0.000 1.037 31 Q CA -1.841 53.986 55.803 0.040 0.000 0.764 31 Q CB 1.269 30.049 28.738 0.070 0.000 1.217 31 Q HN 0.473 nan 8.270 nan 0.000 0.490 32 P HA 0.149 nan 4.420 nan 0.000 0.271 32 P C -0.770 176.622 177.300 0.154 0.000 1.216 32 P CA -0.151 63.074 63.100 0.209 0.000 0.776 32 P CB 0.886 32.647 31.700 0.101 0.000 0.881 33 S N 3.955 119.751 115.700 0.161 0.000 2.546 33 S HA 0.130 4.601 4.470 0.001 0.000 0.290 33 S C -1.915 172.722 174.600 0.062 0.000 1.290 33 S CA -0.549 57.705 58.200 0.089 0.000 1.069 33 S CB -0.876 62.363 63.200 0.064 0.000 0.846 33 S HN 0.393 nan 8.310 nan 0.000 0.495 34 P HA 0.389 nan 4.420 nan 0.000 0.266 34 P C 0.633 177.949 177.300 0.026 0.000 1.195 34 P CA 0.591 63.710 63.100 0.031 0.000 0.768 34 P CB 0.005 31.719 31.700 0.023 0.000 0.838 38 L N 1.440 122.697 121.223 0.057 0.000 2.317 38 L HA 0.670 5.010 4.340 0.001 0.000 0.281 38 L C -0.442 176.460 176.870 0.055 0.000 1.024 38 L CA -0.234 54.657 54.840 0.084 0.000 0.810 38 L CB 1.553 43.672 42.059 0.099 0.000 1.240 38 L HN 0.651 nan 8.230 nan 0.000 0.427 39 A N 3.933 126.787 122.820 0.056 0.000 2.292 39 A HA 0.791 5.112 4.320 0.001 0.000 0.319 39 A C -0.938 176.671 177.584 0.042 0.000 1.206 39 A CA -0.469 51.587 52.037 0.032 0.000 0.835 39 A CB 0.865 19.872 19.000 0.013 0.000 1.164 39 A HN 0.425 nan 8.150 nan 0.000 0.505 40 V N 1.671 121.600 119.914 0.026 0.000 2.588 40 V HA 0.704 4.824 4.120 0.001 0.000 0.304 40 V C 0.030 176.131 176.094 0.011 0.000 1.042 40 V CA -0.424 61.892 62.300 0.027 0.000 0.877 40 V CB 1.813 33.648 31.823 0.020 0.000 0.996 40 V HN 0.901 nan 8.190 nan 0.000 0.425 41 S N 2.728 118.435 115.700 0.010 0.000 2.571 41 S HA 0.872 5.342 4.470 0.001 0.000 0.284 41 S C -0.528 174.076 174.600 0.006 0.000 1.128 41 S CA -0.022 58.179 58.200 0.001 0.000 0.970 41 S CB 1.540 64.736 63.200 -0.007 0.000 1.039 41 S HN 1.220 nan 8.310 nan 0.000 0.485 42 A N 3.227 126.050 122.820 0.004 0.000 2.355 42 A HA 0.852 5.172 4.320 0.001 0.000 0.324 42 A C -0.788 176.802 177.584 0.011 0.000 1.117 42 A CA -0.473 51.569 52.037 0.008 0.000 0.785 42 A CB 1.531 20.532 19.000 0.003 0.000 1.254 42 A HN 0.803 nan 8.150 nan 0.000 0.453 46 V N 2.084 122.033 119.914 0.059 0.000 2.417 46 V HA 0.683 4.803 4.120 0.001 0.000 0.291 46 V C 0.601 176.722 176.094 0.045 0.000 1.024 46 V CA -0.501 61.829 62.300 0.051 0.000 0.861 46 V CB 1.820 33.678 31.823 0.058 0.000 0.985 46 V HN 0.819 nan 8.190 nan 0.000 0.436 47 A N 3.924 126.751 122.820 0.012 0.000 2.520 47 A HA 0.228 4.549 4.320 0.001 0.000 0.245 47 A C 0.401 178.006 177.584 0.034 0.000 1.072 47 A CA 0.107 52.105 52.037 -0.066 0.000 0.761 47 A CB -0.229 18.631 19.000 -0.232 0.000 1.004 47 A HN 0.823 nan 8.150 nan 0.000 0.499 48 N N 1.821 120.549 118.700 0.047 0.000 2.406 48 N HA 0.120 4.860 4.740 0.001 0.000 0.251 48 N C 1.390 177.055 175.510 0.258 0.000 1.069 48 N CA 0.473 53.629 53.050 0.176 0.000 0.947 48 N CB 0.824 39.441 38.487 0.215 0.000 1.111 48 N HN 0.665 nan 8.380 nan 0.000 0.497 49 T N 0.418 115.141 114.554 0.281 0.000 2.929 49 T HA -0.113 4.237 4.350 0.001 0.000 0.271 49 T C 1.126 175.892 174.700 0.110 0.000 1.085 49 T CA 1.173 63.410 62.100 0.228 0.000 1.125 49 T CB -0.344 68.582 68.868 0.096 0.000 0.874 49 T HN 0.568 nan 8.240 nan 0.000 0.494 50 H N -1.027 118.158 119.070 0.192 0.000 2.551 50 H HA 0.272 4.828 4.556 0.001 0.000 0.266 50 H C -0.319 175.200 175.328 0.318 0.000 0.977 50 H CA 0.378 56.545 56.048 0.198 0.000 1.163 50 H CB 0.222 30.074 29.762 0.150 0.000 1.381 50 H HN 0.433 nan 8.280 nan 0.000 0.581 51 F N 0.939 121.019 119.950 0.217 0.000 3.020 51 F HA 0.139 4.666 4.527 0.000 0.000 0.389 51 F C -1.228 174.674 175.800 0.170 0.000 1.265 51 F CA -1.147 56.956 58.000 0.172 0.000 1.195 51 F CB -0.196 38.888 39.000 0.140 0.000 2.250 51 F HN -0.163 nan 8.300 nan 0.000 0.627 52 Y N 5.299 125.538 120.300 -0.101 0.000 2.425 52 Y HA 0.371 4.921 4.550 0.000 0.000 0.331 52 Y C -1.626 174.178 175.900 -0.159 0.000 1.157 52 Y CA -1.667 56.387 58.100 -0.077 0.000 1.372 52 Y CB 0.859 39.297 38.460 -0.036 0.000 1.253 52 Y HN 0.275 nan 8.280 nan 0.000 0.536 53 P HA 0.014 nan 4.420 nan 0.000 0.235 53 P C -1.042 176.288 177.300 0.050 0.000 1.765 53 P CA 0.188 63.164 63.100 -0.207 0.000 1.034 53 P CB -0.261 31.336 31.700 -0.171 0.000 1.984 54 N N 2.797 121.574 118.700 0.128 0.000 3.245 54 N HA 0.149 4.890 4.740 0.001 0.000 0.296 54 N C 0.476 176.046 175.510 0.100 0.000 1.254 54 N CA 0.049 53.211 53.050 0.185 0.000 1.190 54 N CB 0.066 38.649 38.487 0.161 0.000 1.460 54 N HN 0.487 nan 8.380 nan 0.000 0.538 55 I N -3.465 117.169 120.570 0.107 0.000 3.343 55 I HA 0.485 4.655 4.170 0.001 0.000 0.315 55 I C -0.342 175.811 176.117 0.059 0.000 1.153 55 I CA -1.142 60.188 61.300 0.051 0.000 0.952 55 I CB 1.603 39.612 38.000 0.015 0.000 1.287 55 I HN -0.226 nan 8.210 nan 0.000 0.472 56 D N 3.183 123.589 120.400 0.009 0.000 2.451 56 D HA 0.138 4.779 4.640 0.001 0.000 0.254 56 D C -1.789 174.509 176.300 -0.004 0.000 1.204 56 D CA -1.569 52.436 54.000 0.008 0.000 0.896 56 D CB 1.257 42.054 40.800 -0.005 0.000 1.136 56 D HN 0.280 nan 8.370 nan 0.000 0.499 57 P HA -0.058 nan 4.420 nan 0.000 0.222 57 P C 1.302 178.489 177.300 -0.188 0.000 1.147 57 P CA 0.572 63.462 63.100 -0.350 0.000 0.790 57 P CB 0.006 31.160 31.700 -0.911 0.000 0.780 58 W N 0.538 121.717 121.300 -0.203 0.000 2.318 58 W HA -0.209 4.453 4.660 0.002 0.000 0.313 58 W C 1.874 178.332 176.519 -0.102 0.000 1.221 58 W CA 1.436 58.701 57.345 -0.134 0.000 1.266 58 W CB -0.740 28.671 29.460 -0.081 0.000 1.150 58 W HN -0.181 nan 8.180 nan 0.000 0.496 59 L N -0.099 121.302 121.223 0.297 0.000 2.141 59 L HA -0.221 4.119 4.340 0.001 0.000 0.209 59 L C 2.304 179.213 176.870 0.066 0.000 1.094 59 L CA 1.163 56.133 54.840 0.217 0.000 0.763 59 L CB -0.779 41.359 42.059 0.132 0.000 0.908 59 L HN 0.057 nan 8.230 nan 0.000 0.437 60 I N -0.187 120.382 120.570 -0.002 0.000 2.179 60 I HA -0.208 3.963 4.170 0.001 0.000 0.242 60 I C 2.644 178.630 176.117 -0.218 0.000 1.088 60 I CA 1.500 62.813 61.300 0.021 0.000 1.357 60 I CB -0.917 37.178 38.000 0.157 0.000 1.051 60 I HN 0.266 nan 8.210 nan 0.000 0.409 61 G N -0.104 108.280 108.800 -0.694 0.000 2.421 61 G HA2 -0.292 3.668 3.960 0.001 0.000 0.216 61 G HA3 -0.292 3.668 3.960 0.001 0.000 0.216 61 G C 1.446 175.935 174.900 -0.686 0.000 1.171 61 G CA 0.398 44.671 45.100 -1.378 0.000 0.775 61 G HN 0.455 nan 8.290 nan 0.000 0.543 62 W N 1.127 122.001 121.300 -0.709 0.000 2.354 62 W HA -0.052 4.609 4.660 0.002 0.000 0.315 62 W C 2.767 179.061 176.519 -0.376 0.000 1.206 62 W CA 2.026 59.013 57.345 -0.597 0.000 1.290 62 W CB 0.087 29.181 29.460 -0.610 0.000 1.152 62 W HN 0.167 nan 8.180 nan 0.000 0.489 63 K N -0.272 120.197 120.400 0.114 0.000 2.155 63 K HA -0.113 4.208 4.320 0.001 0.000 0.203 63 K C 2.095 178.617 176.600 -0.131 0.000 1.052 63 K CA 1.613 57.945 56.287 0.074 0.000 0.948 63 K CB -0.300 32.303 32.500 0.172 0.000 0.728 63 K HN -0.000 nan 8.250 nan 0.000 0.448 64 S N 1.241 116.878 115.700 -0.105 0.000 2.370 64 S HA -0.168 4.302 4.470 0.001 0.000 0.226 64 S C 1.657 176.176 174.600 -0.135 0.000 1.033 64 S CA 1.315 59.499 58.200 -0.026 0.000 1.011 64 S CB -0.268 63.039 63.200 0.178 0.000 0.852 64 S HN 0.288 nan 8.310 nan 0.000 0.457 65 L N 1.764 122.759 121.223 -0.380 0.000 2.072 65 L HA 0.175 4.515 4.340 0.001 0.000 0.205 65 L C 2.385 178.913 176.870 -0.570 0.000 1.079 65 L CA 1.709 56.193 54.840 -0.593 0.000 0.752 65 L CB -1.290 40.041 42.059 -1.213 0.000 0.906 65 L HN 0.224 nan 8.230 nan 0.000 0.436 66 A N -0.430 121.985 122.820 -0.676 0.000 1.917 66 A HA -0.239 4.081 4.320 0.001 0.000 0.219 66 A C 2.304 179.579 177.584 -0.514 0.000 1.182 66 A CA 2.814 54.455 52.037 -0.659 0.000 0.633 66 A CB -1.505 17.150 19.000 -0.576 0.000 0.819 66 A HN 0.549 nan 8.150 nan 0.000 0.448 67 V N -2.000 117.619 119.914 -0.491 0.000 2.626 67 V HA -0.167 3.953 4.120 0.001 0.000 0.252 67 V C 1.698 177.642 176.094 -0.251 0.000 1.067 67 V CA 2.166 64.131 62.300 -0.559 0.000 1.081 67 V CB -0.939 30.547 31.823 -0.562 0.000 0.686 67 V HN 0.511 nan 8.190 nan 0.000 0.468 68 N N 0.783 119.348 118.700 -0.225 0.000 2.300 68 N HA 0.133 4.873 4.740 0.001 0.000 0.179 68 N C 1.856 177.251 175.510 -0.191 0.000 1.016 68 N CA 1.758 54.718 53.050 -0.151 0.000 0.876 68 N CB -0.067 38.353 38.487 -0.113 0.000 0.979 68 N HN 0.518 nan 8.380 nan 0.000 0.432 69 I N 0.509 120.892 120.570 -0.312 0.000 2.286 69 I HA -0.219 3.951 4.170 0.001 0.000 0.248 69 I C 2.482 178.428 176.117 -0.286 0.000 1.115 69 I CA 0.763 61.840 61.300 -0.371 0.000 1.392 69 I CB -0.237 37.376 38.000 -0.645 0.000 1.065 69 I HN 0.061 nan 8.210 nan 0.000 0.418 70 S N 0.217 115.777 115.700 -0.234 0.000 2.382 70 S HA -0.128 4.342 4.470 0.001 0.000 0.228 70 S C 0.890 175.475 174.600 -0.026 0.000 1.027 70 S CA 0.896 59.044 58.200 -0.086 0.000 0.991 70 S CB -0.411 62.825 63.200 0.059 0.000 0.823 70 S HN 0.306 nan 8.310 nan 0.000 0.469 77 A N 0.132 122.918 122.820 -0.057 0.000 2.293 77 A HA 0.761 5.081 4.320 0.001 0.000 0.302 77 A C 0.243 177.786 177.584 -0.067 0.000 1.119 77 A CA -0.417 51.590 52.037 -0.051 0.000 0.823 77 A CB 0.904 19.881 19.000 -0.037 0.000 1.097 77 A HN 0.312 nan 8.150 nan 0.000 0.491 78 Q N 1.981 121.739 119.800 -0.070 0.000 2.361 78 Q HA 0.323 4.663 4.340 0.001 0.000 0.250 78 Q C -2.421 173.503 176.000 -0.127 0.000 1.023 78 Q CA -1.882 53.866 55.803 -0.092 0.000 0.915 78 Q CB 0.395 29.076 28.738 -0.095 0.000 1.238 78 Q HN 0.403 nan 8.270 nan 0.000 0.451 79 P HA 0.057 nan 4.420 nan 0.000 0.271 79 P C -0.608 176.540 177.300 -0.253 0.000 1.216 79 P CA 0.111 63.119 63.100 -0.154 0.000 0.776 79 P CB 1.006 32.617 31.700 -0.148 0.000 0.881 80 R N 1.093 121.363 120.500 -0.384 0.000 2.561 80 R HA 0.219 4.559 4.340 0.001 0.000 0.213 80 R C -0.178 175.703 176.300 -0.700 0.000 0.885 80 R CA 0.252 55.890 56.100 -0.769 0.000 1.002 80 R CB 0.570 29.930 30.300 -1.567 0.000 1.432 80 R HN 0.521 nan 8.270 nan 0.000 0.651 81 W N 0.434 121.733 121.300 -0.000 0.000 3.032 81 W HA 0.730 5.390 4.660 0.001 0.000 0.335 81 W C -0.924 175.601 176.519 0.011 0.000 1.154 81 W CA -1.032 56.322 57.345 0.014 0.000 1.204 81 W CB 1.659 31.128 29.460 0.015 0.000 1.416 81 W HN -0.091 nan 8.180 nan 0.000 0.521 82 A N 1.268 124.248 122.820 0.265 0.000 2.515 82 A HA 0.897 5.218 4.320 0.001 0.000 0.296 82 A C -0.530 177.158 177.584 0.173 0.000 1.094 82 A CA -0.570 51.580 52.037 0.189 0.000 0.718 82 A CB 1.805 20.904 19.000 0.164 0.000 1.307 82 A HN 0.448 nan 8.150 nan 0.000 0.408 83 T N -1.228 113.399 114.554 0.122 0.000 2.924 83 T HA 0.725 5.076 4.350 0.001 0.000 0.291 83 T C -1.026 173.696 174.700 0.037 0.000 1.045 83 T CA -0.632 61.507 62.100 0.066 0.000 1.015 83 T CB 1.417 70.303 68.868 0.030 0.000 1.103 83 T HN 1.471 nan 8.240 nan 0.000 0.496 84 L N 1.901 123.095 121.223 -0.049 0.000 2.436 84 L HA 0.780 5.121 4.340 0.001 0.000 0.268 84 L C -0.567 176.233 176.870 -0.118 0.000 0.974 84 L CA -0.068 54.692 54.840 -0.133 0.000 0.826 84 L CB 2.218 44.033 42.059 -0.407 0.000 1.291 84 L HN 1.196 nan 8.230 nan 0.000 0.406 85 T N 3.030 117.527 114.554 -0.095 0.000 2.893 85 T HA 0.771 5.122 4.350 0.001 0.000 0.293 85 T C -0.778 173.859 174.700 -0.105 0.000 1.027 85 T CA -0.558 61.487 62.100 -0.091 0.000 0.988 85 T CB 1.489 70.319 68.868 -0.063 0.000 1.043 85 T HN 0.792 nan 8.240 nan 0.000 0.461 86 I N 1.530 122.027 120.570 -0.121 0.000 2.656 86 I HA 0.699 4.870 4.170 0.001 0.000 0.292 86 I C -1.098 174.952 176.117 -0.112 0.000 1.144 86 I CA -1.152 60.061 61.300 -0.145 0.000 1.038 86 I CB 1.743 39.582 38.000 -0.268 0.000 1.244 86 I HN 1.051 nan 8.210 nan 0.000 0.420 87 A N 8.256 131.017 122.820 -0.098 0.000 2.260 87 A HA 0.705 5.026 4.320 0.001 0.000 0.308 87 A C -1.098 176.401 177.584 -0.142 0.000 1.254 87 A CA -0.426 51.560 52.037 -0.085 0.000 0.874 87 A CB 0.393 19.365 19.000 -0.046 0.000 1.153 87 A HN 0.684 nan 8.150 nan 0.000 0.527 88 L N 5.073 126.205 121.223 -0.153 0.000 2.296 88 L HA 0.398 4.739 4.340 0.001 0.000 0.286 88 L C -1.430 175.330 176.870 -0.183 0.000 1.023 88 L CA -1.849 52.848 54.840 -0.238 0.000 0.812 88 L CB 2.423 44.363 42.059 -0.198 0.000 1.223 88 L HN 0.551 nan 8.230 nan 0.000 0.421 89 P HA -0.064 nan 4.420 nan 0.000 0.229 89 P C -0.319 176.909 177.300 -0.120 0.000 1.160 89 P CA 0.832 63.850 63.100 -0.136 0.000 0.777 89 P CB 0.348 31.975 31.700 -0.122 0.000 0.814 90 E N -1.565 118.552 120.200 -0.139 0.000 2.430 90 E HA 0.605 4.955 4.350 0.001 0.000 0.279 90 E C -1.355 175.200 176.600 -0.075 0.000 1.003 90 E CA -1.372 54.974 56.400 -0.091 0.000 0.801 90 E CB 0.952 30.605 29.700 -0.079 0.000 1.313 90 E HN -0.174 nan 8.360 nan 0.000 0.459 91 A N 1.647 124.445 122.820 -0.038 0.000 2.438 91 A HA 0.292 4.612 4.320 0.001 0.000 0.280 91 A C -0.570 177.020 177.584 0.012 0.000 1.160 91 A CA 0.255 52.287 52.037 -0.010 0.000 0.821 91 A CB -0.134 18.865 19.000 -0.001 0.000 1.101 91 A HN 0.534 nan 8.150 nan 0.000 0.515 92 D N 2.293 122.719 120.400 0.044 0.000 2.323 92 D HA 0.186 4.826 4.640 0.001 0.000 0.242 92 D C 0.566 176.962 176.300 0.159 0.000 1.347 92 D CA -0.357 53.702 54.000 0.098 0.000 0.988 92 D CB 1.181 42.046 40.800 0.109 0.000 1.314 92 D HN 0.495 nan 8.370 nan 0.000 0.564 93 E N 2.315 122.590 120.200 0.125 0.000 2.072 93 E HA -0.157 4.193 4.350 0.001 0.000 0.191 93 E C 1.094 177.789 176.600 0.159 0.000 0.985 93 E CA 1.471 57.947 56.400 0.127 0.000 0.801 93 E CB 0.158 29.911 29.700 0.089 0.000 0.750 93 E HN 0.530 nan 8.360 nan 0.000 0.452 94 D N -1.105 119.390 120.400 0.160 0.000 2.104 94 D HA -0.183 4.458 4.640 0.001 0.000 0.194 94 D C 1.545 177.965 176.300 0.201 0.000 0.994 94 D CA 1.472 55.566 54.000 0.157 0.000 0.830 94 D CB -0.316 40.566 40.800 0.138 0.000 0.959 94 D HN 0.340 nan 8.370 nan 0.000 0.452 95 W N 0.254 121.609 121.300 0.091 0.000 2.333 95 W HA -0.177 4.484 4.660 0.001 0.000 0.316 95 W C 2.107 178.708 176.519 0.137 0.000 1.215 95 W CA 1.145 58.556 57.345 0.111 0.000 1.278 95 W CB -0.462 29.048 29.460 0.083 0.000 1.154 95 W HN 0.068 nan 8.180 nan 0.000 0.486 96 I N 0.089 120.948 120.570 0.482 0.000 2.439 96 I HA -0.199 3.972 4.170 0.001 0.000 0.251 96 I C 2.606 178.851 176.117 0.213 0.000 1.139 96 I CA 2.056 63.571 61.300 0.357 0.000 1.438 96 I CB -1.017 37.145 38.000 0.268 0.000 1.085 96 I HN 0.018 nan 8.210 nan 0.000 0.427 97 S N 0.151 115.958 115.700 0.179 0.000 2.356 97 S HA -0.220 4.251 4.470 0.001 0.000 0.223 97 S C 2.145 176.833 174.600 0.147 0.000 1.032 97 S CA 1.585 59.879 58.200 0.158 0.000 1.005 97 S CB -0.208 63.072 63.200 0.134 0.000 0.867 97 S HN 0.493 nan 8.310 nan 0.000 0.449 98 K N -0.382 120.077 120.400 0.097 0.000 2.031 98 K HA -0.004 4.317 4.320 0.001 0.000 0.205 98 K C 1.862 178.458 176.600 -0.008 0.000 1.049 98 K CA 1.347 57.686 56.287 0.086 0.000 0.939 98 K CB -0.438 32.084 32.500 0.037 0.000 0.717 98 K HN 0.427 nan 8.250 nan 0.000 0.438 99 F N 2.079 121.835 119.950 -0.322 0.000 2.063 99 F HA -0.324 4.204 4.527 0.000 0.000 0.298 99 F C 2.196 177.884 175.800 -0.186 0.000 1.109 99 F CA 1.769 59.549 58.000 -0.367 0.000 1.212 99 F CB -0.497 38.188 39.000 -0.523 0.000 0.973 99 F HN 0.014 nan 8.300 nan 0.000 0.480 100 A N 0.381 123.334 122.820 0.221 0.000 1.883 100 A HA -0.136 4.184 4.320 0.001 0.000 0.217 100 A C 2.442 180.137 177.584 0.184 0.000 1.186 100 A CA 2.225 54.376 52.037 0.191 0.000 0.624 100 A CB -1.692 17.496 19.000 0.313 0.000 0.822 100 A HN 0.583 nan 8.150 nan 0.000 0.444 101 A N -0.645 122.270 122.820 0.158 0.000 1.883 101 A HA 0.055 4.376 4.320 0.001 0.000 0.217 101 A C 2.436 179.906 177.584 -0.190 0.000 1.186 101 A CA 2.173 54.310 52.037 0.167 0.000 0.624 101 A CB -1.422 17.767 19.000 0.315 0.000 0.822 101 A HN 0.783 nan 8.150 nan 0.000 0.444 102 G N -1.786 106.529 108.800 -0.808 0.000 2.394 102 G HA2 -0.144 3.816 3.960 0.001 0.000 0.215 102 G HA3 -0.144 3.816 3.960 0.001 0.000 0.215 102 G C 1.458 175.901 174.900 -0.762 0.000 1.165 102 G CA 0.980 45.166 45.100 -1.524 0.000 0.784 102 G HN 0.447 nan 8.290 nan 0.000 0.535 103 F N 0.812 120.298 119.950 -0.774 0.000 2.069 103 F HA -0.031 4.496 4.527 0.000 0.000 0.298 103 F C 2.277 177.786 175.800 -0.485 0.000 1.113 103 F CA 1.436 59.019 58.000 -0.695 0.000 1.214 103 F CB -0.187 38.379 39.000 -0.723 0.000 0.978 103 F HN 0.113 nan 8.300 nan 0.000 0.474 104 F N 0.273 120.232 119.950 0.015 0.000 2.234 104 F HA -0.083 4.444 4.527 0.000 0.000 0.299 104 F C 2.496 178.257 175.800 -0.065 0.000 1.087 104 F CA 1.004 59.015 58.000 0.018 0.000 1.340 104 F CB -1.445 37.601 39.000 0.077 0.000 1.031 104 F HN 0.058 nan 8.300 nan 0.000 0.500 105 A N -1.107 121.769 122.820 0.093 0.000 1.877 105 A HA -0.247 4.073 4.320 0.001 0.000 0.216 105 A C 2.418 180.027 177.584 0.043 0.000 1.186 105 A CA 1.722 53.848 52.037 0.149 0.000 0.620 105 A CB -1.584 17.616 19.000 0.334 0.000 0.822 105 A HN 0.517 nan 8.150 nan 0.000 0.443 106 C N -0.682 118.432 119.300 -0.310 0.000 2.432 106 C HA 0.054 4.514 4.460 0.001 0.000 0.277 106 C C 3.193 178.004 174.990 -0.299 0.000 1.249 106 C CA 1.279 59.914 59.018 -0.638 0.000 1.725 106 C CB -1.368 25.466 27.740 -1.511 0.000 2.028 106 C HN 0.680 nan 8.230 nan 0.000 0.477 107 A N 0.347 122.967 122.820 -0.334 0.000 1.908 107 A HA 0.029 4.349 4.320 0.001 0.000 0.218 107 A C 2.468 180.036 177.584 -0.027 0.000 1.181 107 A CA 2.439 54.377 52.037 -0.165 0.000 0.627 107 A CB -1.171 17.771 19.000 -0.098 0.000 0.818 107 A HN 0.864 nan 8.150 nan 0.000 0.445 108 A N -0.985 121.839 122.820 0.007 0.000 1.902 108 A HA -0.218 4.102 4.320 0.001 0.000 0.217 108 A C 2.192 179.741 177.584 -0.059 0.000 1.181 108 A CA 1.781 53.824 52.037 0.010 0.000 0.623 108 A CB -0.605 18.423 19.000 0.047 0.000 0.818 108 A HN 0.659 nan 8.150 nan 0.000 0.443 109 Q N -1.844 117.894 119.800 -0.104 0.000 2.170 109 Q HA -0.138 4.203 4.340 0.001 0.000 0.203 109 Q C 0.509 176.159 176.000 -0.584 0.000 0.976 109 Q CA 1.479 57.094 55.803 -0.313 0.000 0.858 109 Q CB -0.090 28.453 28.738 -0.325 0.000 0.907 109 Q HN 0.657 nan 8.270 nan 0.000 0.433 110 F N 0.516 120.404 119.950 -0.103 0.000 2.654 110 F HA 0.195 4.723 4.527 0.000 0.000 0.303 110 F C -0.316 175.409 175.800 -0.125 0.000 1.099 110 F CA -0.332 57.594 58.000 -0.123 0.000 1.270 110 F CB 0.796 39.689 39.000 -0.178 0.000 1.024 110 F HN -0.020 nan 8.300 nan 0.000 0.548 111 D N 1.361 121.751 120.400 -0.017 0.000 2.723 111 D HA -0.215 4.425 4.640 0.001 0.000 0.236 111 D C -0.112 176.150 176.300 -0.064 0.000 1.138 111 D CA 0.706 54.680 54.000 -0.042 0.000 0.676 111 D CB -1.325 39.438 40.800 -0.061 0.000 1.069 111 D HN 0.281 nan 8.370 nan 0.000 0.430 112 I N 0.365 120.911 120.570 -0.039 0.000 2.336 112 I HA 0.435 4.605 4.170 0.001 0.000 0.292 112 I C 0.830 176.957 176.117 0.017 0.000 0.991 112 I CA -0.665 60.598 61.300 -0.061 0.000 1.227 112 I CB 1.629 39.584 38.000 -0.075 0.000 1.366 112 I HN 0.036 nan 8.210 nan 0.000 0.466 113 A N 6.733 129.574 122.820 0.035 0.000 2.309 113 A HA 0.558 4.879 4.320 0.001 0.000 0.298 113 A C -0.710 177.018 177.584 0.239 0.000 1.165 113 A CA -0.457 51.676 52.037 0.159 0.000 0.821 113 A CB 0.773 19.888 19.000 0.192 0.000 1.102 113 A HN 0.620 nan 8.150 nan 0.000 0.500 114 L N 3.997 125.389 121.223 0.281 0.000 2.260 114 L HA 0.451 4.791 4.340 0.001 0.000 0.289 114 L C 0.611 177.616 176.870 0.226 0.000 1.057 114 L CA 0.053 55.058 54.840 0.276 0.000 0.811 114 L CB 0.486 42.746 42.059 0.336 0.000 1.184 114 L HN 0.679 nan 8.230 nan 0.000 0.429 115 I N 1.522 122.202 120.570 0.183 0.000 4.018 115 I HA 0.612 4.782 4.170 0.001 0.000 0.337 115 I C 0.570 176.728 176.117 0.069 0.000 1.327 115 I CA -0.078 61.296 61.300 0.124 0.000 1.100 115 I CB 0.220 38.277 38.000 0.094 0.000 1.025 115 I HN 0.589 nan 8.210 nan 0.000 0.396 116 G N 0.234 109.074 108.800 0.067 0.000 2.766 116 G HA2 0.591 4.551 3.960 0.001 0.000 0.297 116 G HA3 0.591 4.551 3.960 0.001 0.000 0.297 116 G C -1.098 173.807 174.900 0.010 0.000 1.431 116 G CA -0.478 44.640 45.100 0.030 0.000 1.042 116 G HN 0.216 nan 8.290 nan 0.000 0.542 117 G N 1.105 109.906 108.800 0.002 0.000 2.738 117 G HA2 0.588 4.548 3.960 0.001 0.000 0.281 117 G HA3 0.588 4.548 3.960 0.001 0.000 0.281 117 G C -1.411 173.475 174.900 -0.023 0.000 1.527 117 G CA -0.515 44.564 45.100 -0.035 0.000 1.132 117 G HN 0.453 nan 8.290 nan 0.000 0.569 118 D N 1.345 121.717 120.400 -0.047 0.000 2.575 118 D HA 0.674 5.314 4.640 0.001 0.000 0.236 118 D C -0.129 176.145 176.300 -0.044 0.000 1.075 118 D CA -0.272 53.710 54.000 -0.030 0.000 0.860 118 D CB 2.784 43.559 40.800 -0.043 0.000 1.475 118 D HN 0.518 nan 8.370 nan 0.000 0.474 119 T N -2.236 112.309 114.554 -0.014 0.000 2.901 119 T HA 0.714 5.065 4.350 0.001 0.000 0.293 119 T C -0.312 174.397 174.700 0.015 0.000 1.084 119 T CA -0.578 61.508 62.100 -0.024 0.000 1.008 119 T CB 2.455 71.305 68.868 -0.029 0.000 1.170 119 T HN 0.314 nan 8.240 nan 0.000 0.509 120 T N -0.454 114.099 114.554 -0.002 0.000 2.696 120 T HA 0.679 5.030 4.350 0.001 0.000 0.291 120 T C -1.588 173.108 174.700 -0.007 0.000 1.095 120 T CA -0.832 61.283 62.100 0.025 0.000 1.026 120 T CB 1.856 70.742 68.868 0.030 0.000 1.390 120 T HN 0.870 nan 8.240 nan 0.000 0.513 121 R N 0.030 120.532 120.500 0.003 0.000 2.338 121 R HA 0.757 5.097 4.340 0.001 0.000 0.317 121 R C -0.170 176.119 176.300 -0.019 0.000 0.968 121 R CA 0.559 56.647 56.100 -0.019 0.000 0.849 121 R CB 0.856 31.148 30.300 -0.012 0.000 1.128 121 R HN 1.057 nan 8.270 nan 0.000 0.448 122 G N 3.405 112.181 108.800 -0.039 0.000 2.320 122 G HA2 0.185 4.145 3.960 0.001 0.000 0.297 122 G HA3 0.185 4.145 3.960 0.001 0.000 0.297 122 G C -3.072 171.803 174.900 -0.041 0.000 1.344 122 G CA -1.112 43.971 45.100 -0.029 0.000 0.851 122 G HN 0.430 nan 8.290 nan 0.000 0.567 123 P HA 0.246 nan 4.420 nan 0.000 0.264 123 P C 0.232 177.524 177.300 -0.012 0.000 1.183 123 P CA -0.303 62.796 63.100 -0.002 0.000 0.763 123 P CB 0.527 32.240 31.700 0.022 0.000 0.807 124 L N 4.889 126.105 121.223 -0.012 0.000 2.615 124 L HA 0.131 4.471 4.340 0.001 0.000 0.271 124 L C -0.322 176.528 176.870 -0.033 0.000 1.183 124 L CA 1.656 56.453 54.840 -0.073 0.000 0.933 124 L CB -0.794 41.204 42.059 -0.102 0.000 1.199 124 L HN 0.356 nan 8.230 nan 0.000 0.487 125 T N 6.513 121.041 114.554 -0.043 0.000 3.071 125 T HA 0.570 4.920 4.350 0.001 0.000 0.311 125 T C -0.561 174.126 174.700 -0.022 0.000 1.042 125 T CA -0.318 61.776 62.100 -0.010 0.000 1.028 125 T CB 0.985 69.852 68.868 -0.001 0.000 1.068 125 T HN 0.401 nan 8.240 nan 0.000 0.451 126 I N 2.224 122.803 120.570 0.015 0.000 2.447 126 I HA 0.476 4.646 4.170 0.001 0.000 0.287 126 I C -0.176 175.965 176.117 0.041 0.000 1.023 126 I CA -0.548 60.765 61.300 0.022 0.000 1.083 126 I CB 1.954 40.024 38.000 0.117 0.000 1.245 126 I HN 0.479 nan 8.210 nan 0.000 0.434 127 S N 5.073 120.783 115.700 0.016 0.000 2.478 127 S HA 0.665 5.135 4.470 0.001 0.000 0.312 127 S C -0.456 174.164 174.600 0.033 0.000 1.094 127 S CA -0.613 57.601 58.200 0.023 0.000 1.081 127 S CB 1.985 65.186 63.200 0.002 0.000 1.007 127 S HN 0.275 nan 8.310 nan 0.000 0.475 128 V N 3.611 123.560 119.914 0.058 0.000 2.540 128 V HA 0.519 4.639 4.120 0.001 0.000 0.302 128 V C -0.268 175.858 176.094 0.052 0.000 1.035 128 V CA -0.721 61.629 62.300 0.083 0.000 0.873 128 V CB 1.762 33.665 31.823 0.133 0.000 0.992 128 V HN 0.856 nan 8.190 nan 0.000 0.428 129 Q N 3.958 123.790 119.800 0.053 0.000 2.333 129 Q HA 0.757 5.098 4.340 0.001 0.000 0.267 129 Q C -1.388 174.648 176.000 0.059 0.000 1.012 129 Q CA -0.404 55.424 55.803 0.041 0.000 0.824 129 Q CB 2.321 31.075 28.738 0.027 0.000 1.290 129 Q HN 0.821 nan 8.270 nan 0.000 0.449 133 E N -0.288 119.910 120.200 -0.004 0.000 2.183 133 E HA 0.675 5.025 4.350 0.001 0.000 0.271 133 E C -0.902 175.695 176.600 -0.004 0.000 0.919 133 E CA -0.606 55.807 56.400 0.021 0.000 0.781 133 E CB 2.233 31.939 29.700 0.009 0.000 1.140 133 E HN 0.371 nan 8.360 nan 0.000 0.402 134 T N 2.546 117.105 114.554 0.007 0.000 2.916 134 T HA 0.379 4.729 4.350 0.001 0.000 0.305 134 T C -2.639 172.062 174.700 0.001 0.000 1.119 134 T CA -1.560 60.537 62.100 -0.006 0.000 1.008 134 T CB 1.763 70.627 68.868 -0.008 0.000 1.129 134 T HN 0.188 nan 8.240 nan 0.000 0.480 135 P HA 0.279 nan 4.420 nan 0.000 0.269 135 P C -2.607 174.694 177.300 0.002 0.000 1.215 135 P CA -1.239 61.860 63.100 -0.002 0.000 0.780 135 P CB -0.475 31.220 31.700 -0.008 0.000 0.898 136 P HA 0.065 nan 4.420 nan 0.000 0.268 136 P C 0.991 178.295 177.300 0.006 0.000 1.204 136 P CA 0.960 64.064 63.100 0.007 0.000 0.768 136 P CB 0.107 31.812 31.700 0.008 0.000 0.842 137 G N 2.681 111.486 108.800 0.008 0.000 2.189 137 G HA2 -0.329 3.631 3.960 0.001 0.000 0.267 137 G HA3 -0.329 3.631 3.960 0.001 0.000 0.267 137 G C 0.886 175.791 174.900 0.009 0.000 0.975 137 G CA 0.362 45.468 45.100 0.010 0.000 0.644 137 G HN 0.746 nan 8.290 nan 0.000 0.537 138 A N -0.134 122.686 122.820 0.001 0.000 2.308 138 A HA 0.702 5.022 4.320 0.001 0.000 0.217 138 A C 1.348 178.925 177.584 -0.012 0.000 1.216 138 A CA 1.302 53.335 52.037 -0.008 0.000 0.864 138 A CB 0.136 19.126 19.000 -0.017 0.000 0.902 138 A HN 0.752 nan 8.150 nan 0.000 0.499 139 S N 0.055 115.752 115.700 -0.005 0.000 2.585 139 S HA 0.492 4.962 4.470 0.001 0.000 0.273 139 S C -0.118 174.482 174.600 -0.000 0.000 1.339 139 S CA -0.135 58.060 58.200 -0.007 0.000 1.028 139 S CB 0.656 63.854 63.200 -0.002 0.000 0.906 139 S HN 0.384 nan 8.310 nan 0.000 0.528 140 L N 2.935 124.154 121.223 -0.006 0.000 2.282 140 L HA 0.537 4.877 4.340 0.001 0.000 0.288 140 L C -0.495 176.383 176.870 0.014 0.000 1.033 140 L CA -0.380 54.465 54.840 0.008 0.000 0.807 140 L CB 0.495 42.548 42.059 -0.009 0.000 1.209 140 L HN 0.391 nan 8.230 nan 0.000 0.423 141 L N 2.950 124.190 121.223 0.029 0.000 2.303 141 L HA 0.512 4.852 4.340 0.001 0.000 0.266 141 L C 1.264 178.150 176.870 0.026 0.000 1.011 141 L CA -0.811 54.037 54.840 0.015 0.000 0.818 141 L CB 2.035 44.102 42.059 0.014 0.000 1.326 141 L HN 0.653 nan 8.230 nan 0.000 0.435 142 R N -0.597 119.897 120.500 -0.011 0.000 2.276 142 R HA -0.014 4.326 4.340 0.001 0.000 0.203 142 R C 0.926 177.250 176.300 0.040 0.000 1.017 142 R CA 1.181 57.279 56.100 -0.002 0.000 1.010 142 R CB -0.150 30.097 30.300 -0.089 0.000 0.900 142 R HN 0.658 nan 8.270 nan 0.000 0.469 143 S N 0.008 115.733 115.700 0.043 0.000 2.556 143 S HA 0.006 4.477 4.470 0.001 0.000 0.216 143 S C 0.978 175.627 174.600 0.082 0.000 0.970 143 S CA 0.151 58.410 58.200 0.098 0.000 0.912 143 S CB 0.582 63.839 63.200 0.095 0.000 0.790 143 S HN 0.439 nan 8.310 nan 0.000 0.504 144 T N -1.105 113.493 114.554 0.073 0.000 3.252 144 T HA 0.670 5.020 4.350 0.001 0.000 0.286 144 T C 0.364 175.101 174.700 0.062 0.000 1.013 144 T CA -0.091 62.042 62.100 0.056 0.000 0.914 144 T CB 0.178 69.079 68.868 0.056 0.000 1.131 144 T HN 0.403 nan 8.240 nan 0.000 0.529 145 A N 1.789 124.659 122.820 0.084 0.000 2.407 145 A HA 0.716 5.036 4.320 0.001 0.000 0.248 145 A C 0.326 177.936 177.584 0.044 0.000 1.082 145 A CA -0.549 51.548 52.037 0.101 0.000 0.785 145 A CB 0.415 19.482 19.000 0.111 0.000 1.020 145 A HN 0.601 nan 8.150 nan 0.000 0.489 146 R N 0.427 120.954 120.500 0.045 0.000 2.807 146 R HA 0.596 4.936 4.340 0.001 0.000 0.276 146 R C -0.216 176.112 176.300 0.048 0.000 0.979 146 R CA -0.589 55.507 56.100 -0.006 0.000 0.928 146 R CB 2.063 32.279 30.300 -0.140 0.000 1.191 146 R HN 0.877 nan 8.270 nan 0.000 0.471 147 A N 1.562 124.399 122.820 0.028 0.000 2.511 147 A HA 0.091 4.412 4.320 0.001 0.000 0.242 147 A C -0.035 177.583 177.584 0.056 0.000 1.069 147 A CA 0.341 52.402 52.037 0.039 0.000 0.763 147 A CB -0.040 18.975 19.000 0.025 0.000 1.001 147 A HN 0.921 nan 8.150 nan 0.000 0.498 148 D N 0.309 120.746 120.400 0.062 0.000 3.076 148 D HA -0.120 4.521 4.640 0.001 0.000 0.218 148 D C -0.567 175.790 176.300 0.095 0.000 1.156 148 D CA 1.563 55.603 54.000 0.068 0.000 0.921 148 D CB -1.369 39.463 40.800 0.054 0.000 1.113 148 D HN 0.688 nan 8.370 nan 0.000 0.418 149 D N 1.424 121.901 120.400 0.127 0.000 2.382 149 D HA 0.119 4.760 4.640 0.001 0.000 0.245 149 D C 0.555 176.918 176.300 0.105 0.000 1.120 149 D CA 0.150 54.251 54.000 0.168 0.000 0.890 149 D CB 0.614 41.549 40.800 0.226 0.000 1.201 149 D HN -0.032 nan 8.370 nan 0.000 0.433 150 D N 1.154 121.610 120.400 0.092 0.000 2.443 150 D HA 0.109 4.750 4.640 0.001 0.000 0.239 150 D C 0.276 176.576 176.300 0.000 0.000 1.136 150 D CA 0.239 54.229 54.000 -0.017 0.000 0.879 150 D CB 0.768 41.508 40.800 -0.101 0.000 1.195 150 D HN 0.241 nan 8.370 nan 0.000 0.443 151 I N 2.053 122.564 120.570 -0.099 0.000 2.321 151 I HA 0.234 4.405 4.170 0.001 0.000 0.291 151 I C -0.364 175.602 176.117 -0.251 0.000 0.998 151 I CA -0.639 60.610 61.300 -0.086 0.000 1.227 151 I CB 0.800 38.781 38.000 -0.032 0.000 1.368 151 I HN 0.151 nan 8.210 nan 0.000 0.466 152 W N 5.315 126.335 121.300 -0.467 0.000 2.570 152 W HA 0.673 5.333 4.660 0.000 0.000 0.337 152 W C -0.680 175.541 176.519 -0.496 0.000 1.067 152 W CA -0.622 56.343 57.345 -0.633 0.000 1.229 152 W CB 1.440 30.041 29.460 -1.431 0.000 1.355 152 W HN 0.015 nan 8.180 nan 0.000 0.555 153 V N 2.029 121.957 119.914 0.023 0.000 2.604 153 V HA 0.161 4.282 4.120 0.001 0.000 0.305 153 V C 0.647 176.872 176.094 0.219 0.000 1.043 153 V CA -0.660 61.697 62.300 0.095 0.000 0.888 153 V CB 1.839 33.695 31.823 0.056 0.000 0.995 153 V HN 0.707 nan 8.190 nan 0.000 0.429 154 S N 2.161 118.021 115.700 0.266 0.000 2.603 154 S HA 0.415 4.885 4.470 0.001 0.000 0.220 154 S C 0.644 175.354 174.600 0.184 0.000 0.967 154 S CA 0.366 58.736 58.200 0.284 0.000 0.920 154 S CB 0.197 63.559 63.200 0.271 0.000 0.773 154 S HN 1.383 nan 8.310 nan 0.000 0.529 155 G N 0.521 109.408 108.800 0.145 0.000 2.441 155 G HA2 0.498 4.458 3.960 0.001 0.000 0.294 155 G HA3 0.498 4.458 3.960 0.001 0.000 0.294 155 G C -3.649 171.301 174.900 0.083 0.000 1.393 155 G CA -1.149 44.017 45.100 0.109 0.000 0.796 155 G HN 0.000 nan 8.290 nan 0.000 0.494 156 P HA 0.377 nan 4.420 nan 0.000 0.268 156 P C -0.337 176.986 177.300 0.039 0.000 1.205 156 P CA 0.019 63.147 63.100 0.048 0.000 0.771 156 P CB 0.615 32.340 31.700 0.042 0.000 0.858 157 L N 1.884 123.121 121.223 0.024 0.000 2.334 157 L HA 0.634 4.975 4.340 0.001 0.000 0.273 157 L C 1.422 178.290 176.870 -0.004 0.000 1.013 157 L CA -0.295 54.550 54.840 0.009 0.000 0.816 157 L CB 1.497 43.557 42.059 0.002 0.000 1.278 157 L HN 0.713 nan 8.230 nan 0.000 0.431 158 G N 0.624 109.414 108.800 -0.016 0.000 2.238 158 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 158 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 158 G C 0.600 175.478 174.900 -0.036 0.000 0.996 158 G CA 0.123 45.203 45.100 -0.034 0.000 0.632 158 G HN 0.651 nan 8.290 nan 0.000 0.503 159 D N 1.060 121.451 120.400 -0.015 0.000 2.097 159 D HA -0.020 4.620 4.640 0.001 0.000 0.195 159 D C 2.753 179.039 176.300 -0.023 0.000 0.989 159 D CA 1.745 55.737 54.000 -0.014 0.000 0.827 159 D CB -0.398 40.405 40.800 0.006 0.000 0.966 159 D HN 0.633 nan 8.370 nan 0.000 0.456 160 A N 1.385 124.199 122.820 -0.010 0.000 1.877 160 A HA -0.084 4.237 4.320 0.001 0.000 0.216 160 A C 2.364 179.934 177.584 -0.023 0.000 1.186 160 A CA 2.322 54.352 52.037 -0.011 0.000 0.620 160 A CB -0.689 18.331 19.000 0.033 0.000 0.822 160 A HN 0.252 nan 8.150 nan 0.000 0.443 161 A N -0.757 122.044 122.820 -0.031 0.000 1.933 161 A HA -0.007 4.313 4.320 0.001 0.000 0.218 161 A C 2.122 179.665 177.584 -0.067 0.000 1.175 161 A CA 1.735 53.744 52.037 -0.047 0.000 0.628 161 A CB -0.549 18.418 19.000 -0.055 0.000 0.814 161 A HN 0.633 nan 8.150 nan 0.000 0.444 162 L N -0.261 120.912 121.223 -0.083 0.000 2.056 162 L HA 0.013 4.353 4.340 0.001 0.000 0.207 162 L C 2.684 179.521 176.870 -0.055 0.000 1.078 162 L CA 2.053 56.824 54.840 -0.116 0.000 0.749 162 L CB -1.007 40.966 42.059 -0.143 0.000 0.901 162 L HN 0.343 nan 8.230 nan 0.000 0.433 163 A N -0.523 122.276 122.820 -0.036 0.000 1.892 163 A HA -0.253 4.067 4.320 0.001 0.000 0.218 163 A C 2.279 179.867 177.584 0.007 0.000 1.188 163 A CA 2.183 54.211 52.037 -0.015 0.000 0.631 163 A CB -1.126 17.839 19.000 -0.057 0.000 0.822 163 A HN 0.467 nan 8.150 nan 0.000 0.447 164 L N -0.346 120.873 121.223 -0.008 0.000 2.017 164 L HA -0.100 4.241 4.340 0.001 0.000 0.208 164 L C 2.793 179.644 176.870 -0.031 0.000 1.073 164 L CA 2.232 57.072 54.840 0.000 0.000 0.745 164 L CB -0.821 41.223 42.059 -0.024 0.000 0.894 164 L HN 0.378 nan 8.230 nan 0.000 0.432 165 A N -0.716 122.083 122.820 -0.034 0.000 1.908 165 A HA -0.178 4.142 4.320 0.001 0.000 0.218 165 A C 2.434 180.045 177.584 0.044 0.000 1.181 165 A CA 2.044 54.075 52.037 -0.011 0.000 0.627 165 A CB -1.162 17.836 19.000 -0.004 0.000 0.818 165 A HN 0.569 nan 8.150 nan 0.000 0.445 166 A N -0.079 122.781 122.820 0.067 0.000 1.873 166 A HA -0.061 4.259 4.320 0.001 0.000 0.215 166 A C 2.103 179.738 177.584 0.084 0.000 1.186 166 A CA 1.455 53.547 52.037 0.092 0.000 0.616 166 A CB -0.641 18.416 19.000 0.095 0.000 0.823 166 A HN 0.487 nan 8.150 nan 0.000 0.442 167 I N -0.364 120.265 120.570 0.098 0.000 2.248 167 I HA -0.308 3.862 4.170 0.001 0.000 0.248 167 I C 2.172 178.377 176.117 0.148 0.000 1.107 167 I CA 1.446 62.835 61.300 0.150 0.000 1.373 167 I CB -0.312 37.827 38.000 0.231 0.000 1.055 167 I HN 0.452 nan 8.210 nan 0.000 0.418 168 Q N 0.414 120.254 119.800 0.066 0.000 2.322 168 Q HA 0.129 4.470 4.340 0.001 0.000 0.203 168 Q C 1.347 177.368 176.000 0.034 0.000 0.923 168 Q CA 0.472 56.285 55.803 0.017 0.000 0.949 168 Q CB 0.464 29.104 28.738 -0.164 0.000 1.039 168 Q HN 0.633 nan 8.270 nan 0.000 0.496 169 G N 1.541 110.371 108.800 0.050 0.000 2.187 169 G HA2 -0.354 3.607 3.960 0.001 0.000 0.261 169 G HA3 -0.354 3.607 3.960 0.001 0.000 0.261 169 G C 0.822 175.737 174.900 0.024 0.000 1.000 169 G CA 0.682 45.805 45.100 0.038 0.000 0.718 169 G HN 0.375 nan 8.290 nan 0.000 0.519 170 R N -1.841 118.679 120.500 0.033 0.000 2.156 170 R HA 0.243 4.584 4.340 0.001 0.000 0.207 170 R C 0.539 176.891 176.300 0.087 0.000 1.040 170 R CA 0.733 56.857 56.100 0.040 0.000 1.013 170 R CB 0.430 30.745 30.300 0.025 0.000 0.931 170 R HN 0.476 nan 8.270 nan 0.000 0.465 171 Y N 1.648 121.923 120.300 -0.041 0.000 2.457 171 Y HA 0.350 4.900 4.550 0.000 0.000 0.343 171 Y C -2.542 173.323 175.900 -0.059 0.000 0.994 171 Y CA -2.966 55.099 58.100 -0.057 0.000 1.031 171 Y CB 1.967 40.382 38.460 -0.075 0.000 1.246 171 Y HN -0.137 nan 8.280 nan 0.000 0.449 172 P HA 0.314 nan 4.420 nan 0.000 0.287 172 P C -1.254 175.984 177.300 -0.102 0.000 1.294 172 P CA 0.130 63.086 63.100 -0.241 0.000 0.776 172 P CB 1.315 32.837 31.700 -0.297 0.000 0.889 173 L N 2.076 123.324 121.223 0.041 0.000 2.333 173 L HA 0.410 4.750 4.340 0.001 0.000 0.269 173 L C 1.079 177.982 176.870 0.056 0.000 1.010 173 L CA -0.873 54.016 54.840 0.082 0.000 0.818 173 L CB 2.167 44.291 42.059 0.109 0.000 1.306 173 L HN 0.409 nan 8.230 nan 0.000 0.430 174 S N -0.656 115.086 115.700 0.070 0.000 2.600 174 S HA 0.078 4.548 4.470 0.001 0.000 0.265 174 S C 0.564 175.198 174.600 0.057 0.000 1.325 174 S CA -0.652 57.582 58.200 0.057 0.000 1.002 174 S CB 0.955 64.193 63.200 0.062 0.000 0.921 174 S HN 0.611 nan 8.310 nan 0.000 0.554 175 D N 1.471 121.898 120.400 0.046 0.000 2.123 175 D HA -0.097 4.543 4.640 0.001 0.000 0.196 175 D C 1.913 178.241 176.300 0.045 0.000 0.992 175 D CA 1.900 55.927 54.000 0.044 0.000 0.833 175 D CB -0.913 39.908 40.800 0.035 0.000 0.954 175 D HN 0.717 nan 8.370 nan 0.000 0.455 176 T N 1.240 115.820 114.554 0.044 0.000 2.746 176 T HA -0.124 4.227 4.350 0.001 0.000 0.267 176 T C 1.879 176.610 174.700 0.052 0.000 1.039 176 T CA 1.072 63.197 62.100 0.042 0.000 1.142 176 T CB -0.169 68.722 68.868 0.039 0.000 0.866 176 T HN 0.288 nan 8.240 nan 0.000 0.444 177 E N 0.541 120.782 120.200 0.068 0.000 2.077 177 E HA -0.085 4.266 4.350 0.001 0.000 0.193 177 E C 2.138 178.778 176.600 0.068 0.000 0.989 177 E CA 0.747 57.196 56.400 0.082 0.000 0.800 177 E CB -0.239 29.535 29.700 0.123 0.000 0.746 177 E HN 0.192 nan 8.360 nan 0.000 0.452 178 L N 1.019 122.282 121.223 0.066 0.000 2.046 178 L HA -0.094 4.246 4.340 0.001 0.000 0.208 178 L C 2.187 179.089 176.870 0.054 0.000 1.077 178 L CA 1.902 56.778 54.840 0.060 0.000 0.747 178 L CB -0.658 41.441 42.059 0.067 0.000 0.896 178 L HN 0.036 nan 8.230 nan 0.000 0.432 179 A N -0.667 122.184 122.820 0.051 0.000 1.978 179 A HA -0.107 4.213 4.320 0.001 0.000 0.220 179 A C 2.410 180.017 177.584 0.038 0.000 1.170 179 A CA 1.800 53.864 52.037 0.045 0.000 0.636 179 A CB -0.979 18.041 19.000 0.034 0.000 0.810 179 A HN 0.580 nan 8.150 nan 0.000 0.448 180 A N -0.388 122.454 122.820 0.037 0.000 1.854 180 A HA -0.134 4.186 4.320 0.001 0.000 0.214 180 A C 2.394 179.994 177.584 0.027 0.000 1.192 180 A CA 1.670 53.727 52.037 0.032 0.000 0.611 180 A CB -1.361 17.661 19.000 0.036 0.000 0.832 180 A HN 1.187 nan 8.150 nan 0.000 0.442 181 C N -1.480 117.835 119.300 0.025 0.000 2.481 181 C HA 0.346 4.807 4.460 0.001 0.000 0.275 181 C C 2.563 177.545 174.990 -0.014 0.000 1.419 181 C CA 0.052 59.075 59.018 0.009 0.000 1.773 181 C CB -1.521 26.222 27.740 0.005 0.000 1.862 181 C HN 0.523 nan 8.230 nan 0.000 0.530 182 G N 1.363 110.159 108.800 -0.008 0.000 2.448 182 G HA2 -0.151 3.809 3.960 0.001 0.000 0.219 182 G HA3 -0.151 3.809 3.960 0.001 0.000 0.219 182 G C 1.746 176.620 174.900 -0.044 0.000 1.127 182 G CA 0.732 45.803 45.100 -0.049 0.000 0.766 182 G HN 0.683 nan 8.290 nan 0.000 0.552 183 K N 0.626 121.034 120.400 0.014 0.000 2.097 183 K HA 0.058 4.378 4.320 0.001 0.000 0.206 183 K C 2.862 179.470 176.600 0.013 0.000 1.049 183 K CA 1.119 57.419 56.287 0.022 0.000 0.933 183 K CB -0.200 32.309 32.500 0.015 0.000 0.717 183 K HN 0.260 nan 8.250 nan 0.000 0.442 184 A N 0.927 123.753 122.820 0.010 0.000 1.969 184 A HA -0.113 4.208 4.320 0.001 0.000 0.218 184 A C 2.055 179.656 177.584 0.029 0.000 1.169 184 A CA 0.995 53.054 52.037 0.037 0.000 0.635 184 A CB -0.403 18.618 19.000 0.036 0.000 0.810 184 A HN 0.212 nan 8.150 nan 0.000 0.445 185 L N -0.877 120.303 121.223 -0.071 0.000 2.005 185 L HA -0.117 4.223 4.340 0.001 0.000 0.207 185 L C 2.305 179.130 176.870 -0.075 0.000 1.072 185 L CA 2.122 56.879 54.840 -0.137 0.000 0.744 185 L CB -0.698 41.133 42.059 -0.381 0.000 0.895 185 L HN 0.501 nan 8.230 nan 0.000 0.433 186 H N -0.820 118.298 119.070 0.079 0.000 2.448 186 H HA 0.218 4.775 4.556 0.000 0.000 0.292 186 H C 0.492 175.848 175.328 0.046 0.000 1.035 186 H CA 0.672 56.760 56.048 0.068 0.000 1.349 186 H CB 0.176 29.960 29.762 0.037 0.000 1.425 186 H HN 0.479 nan 8.280 nan 0.000 0.539 187 Q N 1.388 121.239 119.800 0.084 0.000 3.300 187 Q HA 0.219 4.559 4.340 0.001 0.000 0.271 187 Q C -2.644 173.430 176.000 0.123 0.000 0.926 187 Q CA -1.774 53.992 55.803 -0.061 0.000 0.788 187 Q CB 2.442 30.868 28.738 -0.519 0.000 1.385 187 Q HN 0.206 nan 8.270 nan 0.000 0.424 188 P HA -0.050 nan 4.420 nan 0.000 0.268 188 P C -0.580 176.912 177.300 0.320 0.000 1.204 188 P CA 0.036 63.281 63.100 0.242 0.000 0.768 188 P CB 0.912 32.744 31.700 0.220 0.000 0.842 189 Q N 3.719 123.675 119.800 0.260 0.000 2.390 189 Q HA 0.312 4.652 4.340 0.001 0.000 0.249 189 Q C -2.034 174.070 176.000 0.174 0.000 0.996 189 Q CA -1.877 54.105 55.803 0.298 0.000 0.899 189 Q CB 0.734 29.625 28.738 0.254 0.000 1.216 189 Q HN 0.394 nan 8.270 nan 0.000 0.465 190 P HA 0.116 nan 4.420 nan 0.000 0.271 190 P C -0.143 177.132 177.300 -0.042 0.000 1.216 190 P CA -0.320 62.710 63.100 -0.117 0.000 0.771 190 P CB 0.728 32.158 31.700 -0.450 0.000 0.864 191 R N 3.013 123.506 120.500 -0.011 0.000 4.390 191 R HA 0.135 4.475 4.340 0.001 0.000 0.229 191 R C 1.115 177.398 176.300 -0.028 0.000 1.674 191 R CA -0.502 55.607 56.100 0.014 0.000 1.526 191 R CB -1.179 29.138 30.300 0.028 0.000 1.418 191 R HN 0.300 nan 8.270 nan 0.000 0.790 192 V N 0.015 119.914 119.914 -0.025 0.000 2.307 192 V HA -0.203 3.917 4.120 0.001 0.000 0.245 192 V C 2.233 178.311 176.094 -0.028 0.000 1.045 192 V CA 1.522 63.794 62.300 -0.045 0.000 1.024 192 V CB -0.135 31.679 31.823 -0.015 0.000 0.651 192 V HN 0.211 nan 8.190 nan 0.000 0.449 193 V N -0.308 119.610 119.914 0.007 0.000 2.453 193 V HA -0.190 3.930 4.120 0.001 0.000 0.247 193 V C 2.353 178.408 176.094 -0.066 0.000 1.048 193 V CA 1.716 64.004 62.300 -0.020 0.000 1.049 193 V CB -0.528 31.295 31.823 0.000 0.000 0.672 193 V HN 0.504 nan 8.190 nan 0.000 0.457 194 L N 1.663 122.842 121.223 -0.073 0.000 1.990 194 L HA -0.099 4.241 4.340 0.001 0.000 0.213 194 L C 2.361 179.111 176.870 -0.201 0.000 1.072 194 L CA 2.621 57.377 54.840 -0.141 0.000 0.755 194 L CB -1.431 40.551 42.059 -0.128 0.000 0.889 194 L HN 0.273 nan 8.230 nan 0.000 0.432 195 G N -1.588 107.114 108.800 -0.162 0.000 2.446 195 G HA2 -0.304 3.656 3.960 0.001 0.000 0.217 195 G HA3 -0.304 3.656 3.960 0.001 0.000 0.217 195 G C 1.474 176.280 174.900 -0.157 0.000 1.168 195 G CA 0.851 45.847 45.100 -0.173 0.000 0.771 195 G HN 0.574 nan 8.290 nan 0.000 0.551 196 Q N 0.105 119.833 119.800 -0.120 0.000 2.084 196 Q HA 0.006 4.346 4.340 0.001 0.000 0.202 196 Q C 2.970 178.896 176.000 -0.123 0.000 0.978 196 Q CA 1.220 56.961 55.803 -0.104 0.000 0.844 196 Q CB -0.262 28.429 28.738 -0.078 0.000 0.898 196 Q HN 0.489 nan 8.270 nan 0.000 0.426 197 A N 0.490 123.225 122.820 -0.142 0.000 2.067 197 A HA -0.099 4.222 4.320 0.001 0.000 0.219 197 A C 1.837 179.294 177.584 -0.211 0.000 1.158 197 A CA 0.895 52.837 52.037 -0.159 0.000 0.661 197 A CB -0.347 18.559 19.000 -0.156 0.000 0.801 197 A HN 0.294 nan 8.150 nan 0.000 0.452 198 L N -0.681 120.384 121.223 -0.263 0.000 2.558 198 L HA 0.059 4.399 4.340 0.001 0.000 0.225 198 L C 0.613 177.350 176.870 -0.221 0.000 1.128 198 L CA -0.265 54.382 54.840 -0.322 0.000 0.868 198 L CB -0.184 41.569 42.059 -0.510 0.000 1.006 198 L HN 0.256 nan 8.230 nan 0.000 0.454 199 R N 0.469 120.871 120.500 -0.163 0.000 2.502 199 R HA 0.126 4.467 4.340 0.001 0.000 0.292 199 R C 1.300 177.529 176.300 -0.118 0.000 0.998 199 R CA 0.838 56.871 56.100 -0.112 0.000 1.056 199 R CB 0.019 30.267 30.300 -0.087 0.000 0.939 199 R HN 0.309 nan 8.270 nan 0.000 0.411 200 G N 2.010 110.757 108.800 -0.088 0.000 2.267 200 G HA2 -0.306 3.654 3.960 0.001 0.000 0.257 200 G HA3 -0.306 3.654 3.960 0.001 0.000 0.257 200 G C 0.569 175.364 174.900 -0.174 0.000 0.998 200 G CA 0.329 45.372 45.100 -0.096 0.000 0.620 200 G HN 0.532 nan 8.290 nan 0.000 0.529 201 L N -0.059 121.028 121.223 -0.226 0.000 2.515 201 L HA 0.622 4.962 4.340 0.001 0.000 0.202 201 L C 1.802 178.581 176.870 -0.152 0.000 1.056 201 L CA 0.633 55.278 54.840 -0.324 0.000 0.847 201 L CB -0.154 41.684 42.059 -0.368 0.000 1.131 201 L HN 0.393 nan 8.230 nan 0.000 0.484 202 A N -0.864 121.887 122.820 -0.114 0.000 2.354 202 A HA 0.236 4.556 4.320 0.001 0.000 0.269 202 A C 0.340 177.959 177.584 0.057 0.000 1.109 202 A CA -0.113 51.928 52.037 0.008 0.000 0.800 202 A CB 0.017 19.022 19.000 0.009 0.000 1.045 202 A HN 0.336 nan 8.150 nan 0.000 0.489 203 H N 0.727 119.889 119.070 0.154 0.000 2.482 203 H HA 0.123 4.680 4.556 0.001 0.000 0.286 203 H C 0.659 176.048 175.328 0.103 0.000 1.017 203 H CA 0.893 57.012 56.048 0.118 0.000 1.322 203 H CB 0.375 30.211 29.762 0.124 0.000 1.426 203 H HN 0.748 nan 8.280 nan 0.000 0.546 204 S N -0.227 115.626 115.700 0.254 0.000 2.565 204 S HA 0.776 5.246 4.470 0.001 0.000 0.269 204 S C -1.296 173.422 174.600 0.195 0.000 1.153 204 S CA -0.520 57.789 58.200 0.181 0.000 0.835 204 S CB 2.637 65.936 63.200 0.165 0.000 1.122 204 S HN 0.277 nan 8.310 nan 0.000 0.462 205 A N 0.675 123.581 122.820 0.142 0.000 2.594 205 A HA 0.897 5.217 4.320 0.001 0.000 0.295 205 A C -1.932 175.714 177.584 0.104 0.000 1.071 205 A CA -0.685 51.447 52.037 0.159 0.000 0.685 205 A CB 1.670 20.738 19.000 0.114 0.000 1.285 205 A HN 1.633 nan 8.150 nan 0.000 0.405 206 L N 1.397 122.689 121.223 0.116 0.000 2.545 206 L HA 0.560 4.900 4.340 0.001 0.000 0.258 206 L C -1.392 175.531 176.870 0.088 0.000 0.942 206 L CA -0.317 54.571 54.840 0.080 0.000 0.855 206 L CB 2.184 44.290 42.059 0.078 0.000 1.374 206 L HN 0.920 nan 8.230 nan 0.000 0.411 207 D N 3.127 123.568 120.400 0.067 0.000 2.339 207 D HA 0.236 4.877 4.640 0.001 0.000 0.245 207 D C -0.096 176.209 176.300 0.008 0.000 1.115 207 D CA 0.062 54.099 54.000 0.061 0.000 0.917 207 D CB 1.081 41.939 40.800 0.097 0.000 1.192 207 D HN 0.485 nan 8.370 nan 0.000 0.428 208 I N 1.662 122.203 120.570 -0.048 0.000 2.276 208 I HA 0.026 4.197 4.170 0.001 0.000 0.290 208 I C 1.135 177.058 176.117 -0.323 0.000 1.109 208 I CA -0.285 60.949 61.300 -0.110 0.000 1.229 208 I CB 0.587 38.549 38.000 -0.064 0.000 1.452 208 I HN 0.431 nan 8.210 nan 0.000 0.497 209 S N 1.790 117.291 115.700 -0.330 0.000 2.502 209 S HA 0.079 4.549 4.470 0.001 0.000 0.228 209 S C 0.962 175.415 174.600 -0.245 0.000 1.061 209 S CA 0.098 57.975 58.200 -0.538 0.000 0.935 209 S CB 0.274 63.307 63.200 -0.279 0.000 0.809 209 S HN 0.495 nan 8.310 nan 0.000 0.510 210 D N 1.653 121.990 120.400 -0.105 0.000 2.402 210 D HA 0.453 5.093 4.640 0.001 0.000 0.216 210 D C 0.821 177.085 176.300 -0.060 0.000 1.128 210 D CA 0.742 54.715 54.000 -0.045 0.000 0.833 210 D CB 0.678 41.492 40.800 0.023 0.000 0.971 210 D HN 0.621 nan 8.370 nan 0.000 0.503 211 G N 0.702 109.452 108.800 -0.084 0.000 2.587 211 G HA2 -0.206 3.755 3.960 0.001 0.000 0.686 211 G HA3 -0.206 3.755 3.960 0.001 0.000 0.686 211 G C 0.270 175.129 174.900 -0.068 0.000 1.236 211 G CA -0.454 44.602 45.100 -0.074 0.000 0.820 211 G HN 0.108 nan 8.290 nan 0.000 0.645 212 L N 0.754 121.943 121.223 -0.056 0.000 2.012 212 L HA 0.092 4.433 4.340 0.001 0.000 0.210 212 L C 2.875 179.707 176.870 -0.064 0.000 1.073 212 L CA 2.637 57.449 54.840 -0.046 0.000 0.748 212 L CB -0.740 41.298 42.059 -0.033 0.000 0.891 212 L HN 0.669 nan 8.230 nan 0.000 0.431 213 L N -0.835 120.344 121.223 -0.074 0.000 2.042 213 L HA -0.229 4.111 4.340 0.001 0.000 0.210 213 L C 2.641 179.430 176.870 -0.136 0.000 1.076 213 L CA 1.344 56.130 54.840 -0.091 0.000 0.749 213 L CB -1.003 41.006 42.059 -0.083 0.000 0.893 213 L HN 0.409 nan 8.230 nan 0.000 0.432 214 A N -0.316 122.409 122.820 -0.158 0.000 1.873 214 A HA -0.190 4.131 4.320 0.001 0.000 0.215 214 A C 1.978 179.301 177.584 -0.435 0.000 1.186 214 A CA 1.791 53.654 52.037 -0.290 0.000 0.616 214 A CB -0.421 18.469 19.000 -0.183 0.000 0.823 214 A HN 0.362 nan 8.150 nan 0.000 0.442 215 D N -0.514 119.781 120.400 -0.176 0.000 2.162 215 D HA -0.068 4.572 4.640 0.001 0.000 0.203 215 D C 1.891 178.187 176.300 -0.005 0.000 0.967 215 D CA 0.968 54.951 54.000 -0.028 0.000 0.840 215 D CB -0.298 40.527 40.800 0.042 0.000 0.972 215 D HN 0.302 nan 8.370 nan 0.000 0.482 216 L N 1.628 122.833 121.223 -0.030 0.000 2.042 216 L HA -0.046 4.294 4.340 0.001 0.000 0.210 216 L C 2.238 179.099 176.870 -0.016 0.000 1.076 216 L CA 2.081 56.918 54.840 -0.005 0.000 0.749 216 L CB -1.126 40.922 42.059 -0.018 0.000 0.893 216 L HN 0.030 nan 8.230 nan 0.000 0.432 217 G N -1.621 107.124 108.800 -0.091 0.000 2.469 217 G HA2 -0.344 3.617 3.960 0.001 0.000 0.219 217 G HA3 -0.344 3.617 3.960 0.001 0.000 0.219 217 G C 1.389 176.270 174.900 -0.033 0.000 1.150 217 G CA 1.310 46.346 45.100 -0.108 0.000 0.763 217 G HN 0.659 nan 8.290 nan 0.000 0.561 218 H N -0.048 119.071 119.070 0.083 0.000 2.389 218 H HA 0.082 4.638 4.556 0.001 0.000 0.299 218 H C 2.608 178.074 175.328 0.230 0.000 1.081 218 H CA 0.851 57.006 56.048 0.179 0.000 1.345 218 H CB 0.014 29.855 29.762 0.132 0.000 1.393 218 H HN 0.328 nan 8.280 nan 0.000 0.520 219 I N 0.681 121.385 120.570 0.222 0.000 2.179 219 I HA -0.276 3.894 4.170 0.001 0.000 0.242 219 I C 2.002 178.209 176.117 0.150 0.000 1.088 219 I CA 1.131 62.529 61.300 0.164 0.000 1.357 219 I CB -0.234 37.834 38.000 0.113 0.000 1.051 219 I HN 0.253 nan 8.210 nan 0.000 0.409 220 L N 0.262 121.548 121.223 0.104 0.000 2.046 220 L HA -0.211 4.129 4.340 0.001 0.000 0.208 220 L C 2.815 179.722 176.870 0.062 0.000 1.077 220 L CA 1.786 56.665 54.840 0.065 0.000 0.747 220 L CB -0.855 41.219 42.059 0.025 0.000 0.896 220 L HN 0.276 nan 8.230 nan 0.000 0.432 221 E N -0.298 119.945 120.200 0.072 0.000 2.072 221 E HA -0.226 4.124 4.350 0.001 0.000 0.191 221 E C 1.999 178.570 176.600 -0.049 0.000 0.985 221 E CA 1.547 57.945 56.400 -0.002 0.000 0.801 221 E CB -0.382 29.302 29.700 -0.027 0.000 0.750 221 E HN 0.676 nan 8.360 nan 0.000 0.452 222 H N -0.589 118.513 119.070 0.054 0.000 2.470 222 H HA 0.234 4.791 4.556 0.001 0.000 0.289 222 H C 2.279 177.627 175.328 0.033 0.000 1.033 222 H CA 1.510 57.583 56.048 0.041 0.000 1.331 222 H CB 0.200 29.989 29.762 0.045 0.000 1.414 222 H HN 0.225 nan 8.280 nan 0.000 0.545 223 S N 0.080 115.868 115.700 0.146 0.000 2.548 223 S HA -0.036 4.435 4.470 0.001 0.000 0.215 223 S C 0.472 175.102 174.600 0.051 0.000 0.976 223 S CA 0.030 58.283 58.200 0.089 0.000 0.908 223 S CB 0.197 63.449 63.200 0.086 0.000 0.781 223 S HN 0.420 nan 8.310 nan 0.000 0.519 224 Q N 0.171 119.993 119.800 0.036 0.000 2.475 224 Q HA -0.158 4.182 4.340 0.001 0.000 0.280 224 Q C -0.340 175.668 176.000 0.015 0.000 1.234 224 Q CA 0.544 56.356 55.803 0.014 0.000 0.873 224 Q CB -2.023 26.719 28.738 0.007 0.000 1.256 224 Q HN 0.577 nan 8.270 nan 0.000 0.475 225 V N -5.029 114.898 119.914 0.022 0.000 3.158 225 V HA 1.016 5.137 4.120 0.001 0.000 0.311 225 V C 0.446 176.547 176.094 0.013 0.000 1.181 225 V CA -0.243 62.068 62.300 0.019 0.000 1.054 225 V CB 2.233 34.074 31.823 0.030 0.000 1.085 225 V HN 0.156 nan 8.190 nan 0.000 0.446 226 G N -0.919 107.886 108.800 0.008 0.000 2.932 226 G HA2 0.965 4.925 3.960 0.001 0.000 0.283 226 G HA3 0.965 4.925 3.960 0.001 0.000 0.283 226 G C -0.821 174.078 174.900 -0.001 0.000 1.336 226 G CA -0.482 44.615 45.100 -0.004 0.000 1.056 226 G HN 1.773 nan 8.290 nan 0.000 0.522 227 A N -0.689 122.118 122.820 -0.021 0.000 2.572 227 A HA 0.783 5.103 4.320 0.001 0.000 0.295 227 A C -1.109 176.436 177.584 -0.065 0.000 1.072 227 A CA -0.543 51.481 52.037 -0.023 0.000 0.691 227 A CB 1.989 20.978 19.000 -0.020 0.000 1.291 227 A HN 0.608 nan 8.150 nan 0.000 0.404 228 E N 0.831 120.998 120.200 -0.055 0.000 2.216 228 E HA 0.564 4.914 4.350 0.001 0.000 0.260 228 E C -1.208 175.299 176.600 -0.155 0.000 0.880 228 E CA -0.581 55.719 56.400 -0.167 0.000 0.765 228 E CB 1.599 31.228 29.700 -0.117 0.000 1.174 228 E HN 0.859 nan 8.360 nan 0.000 0.417 229 V N 1.097 120.851 119.914 -0.268 0.000 2.914 229 V HA 0.645 4.766 4.120 0.001 0.000 0.314 229 V C -0.928 175.043 176.094 -0.205 0.000 1.084 229 V CA -0.906 61.348 62.300 -0.077 0.000 0.963 229 V CB 1.843 33.650 31.823 -0.027 0.000 1.025 229 V HN 0.621 nan 8.190 nan 0.000 0.432 230 W N 3.924 125.243 121.300 0.032 0.000 2.362 230 W HA 0.408 5.068 4.660 0.000 0.000 0.316 230 W C 0.652 177.172 176.519 0.002 0.000 1.024 230 W CA -0.637 56.730 57.345 0.037 0.000 1.270 230 W CB 2.201 31.649 29.460 -0.021 0.000 1.273 230 W HN 0.785 nan 8.180 nan 0.000 0.424 231 L N 3.972 125.279 121.223 0.141 0.000 2.081 231 L HA -0.311 4.030 4.340 0.001 0.000 0.212 231 L C 2.551 179.476 176.870 0.092 0.000 1.080 231 L CA 2.718 57.606 54.840 0.081 0.000 0.754 231 L CB -0.691 41.395 42.059 0.044 0.000 0.893 231 L HN 0.284 nan 8.230 nan 0.000 0.433 232 K N -0.748 119.728 120.400 0.127 0.000 2.147 232 K HA 0.070 4.390 4.320 0.001 0.000 0.205 232 K C 1.972 178.604 176.600 0.053 0.000 1.049 232 K CA 1.010 57.346 56.287 0.081 0.000 0.936 232 K CB -1.855 30.692 32.500 0.079 0.000 0.722 232 K HN 0.566 nan 8.250 nan 0.000 0.446 233 A N 0.665 123.530 122.820 0.076 0.000 2.119 233 A HA 0.332 4.652 4.320 0.001 0.000 0.216 233 A C 1.212 178.801 177.584 0.009 0.000 1.152 233 A CA 0.314 52.361 52.037 0.017 0.000 0.708 233 A CB -0.581 18.427 19.000 0.013 0.000 0.805 233 A HN 0.560 nan 8.150 nan 0.000 0.460 234 I N 1.678 122.266 120.570 0.030 0.000 2.533 234 I HA 0.110 4.281 4.170 0.001 0.000 0.284 234 I C -2.206 173.922 176.117 0.020 0.000 1.109 234 I CA -1.862 59.450 61.300 0.021 0.000 1.412 234 I CB 0.766 38.780 38.000 0.022 0.000 1.396 234 I HN 0.044 nan 8.210 nan 0.000 0.543 235 P HA 0.089 nan 4.420 nan 0.000 0.265 235 P C -1.129 176.189 177.300 0.029 0.000 1.187 235 P CA 0.104 63.224 63.100 0.034 0.000 0.766 235 P CB 0.411 32.144 31.700 0.055 0.000 0.820 236 K N 1.020 121.436 120.400 0.026 0.000 2.501 236 K HA 0.395 4.715 4.320 0.001 0.000 0.252 236 K C -0.008 176.605 176.600 0.023 0.000 0.934 236 K CA -0.714 55.586 56.287 0.021 0.000 0.797 236 K CB 1.851 34.361 32.500 0.016 0.000 1.270 236 K HN 0.472 nan 8.250 nan 0.000 0.431 237 S N 0.851 116.565 115.700 0.023 0.000 2.606 237 S HA 0.079 4.550 4.470 0.001 0.000 0.257 237 S C 0.969 175.582 174.600 0.021 0.000 1.327 237 S CA -0.320 57.895 58.200 0.025 0.000 0.984 237 S CB 0.704 63.921 63.200 0.027 0.000 0.941 237 S HN 0.567 nan 8.310 nan 0.000 0.576 238 E N 0.390 120.602 120.200 0.021 0.000 2.077 238 E HA -0.090 4.260 4.350 0.001 0.000 0.193 238 E C 2.162 178.771 176.600 0.016 0.000 0.989 238 E CA 1.061 57.469 56.400 0.014 0.000 0.800 238 E CB -0.771 28.936 29.700 0.013 0.000 0.746 238 E HN 0.529 nan 8.360 nan 0.000 0.452 239 V N 0.843 120.782 119.914 0.042 0.000 2.307 239 V HA -0.188 3.933 4.120 0.001 0.000 0.245 239 V C 2.566 178.732 176.094 0.119 0.000 1.045 239 V CA 1.210 63.565 62.300 0.092 0.000 1.024 239 V CB -0.489 31.401 31.823 0.110 0.000 0.651 239 V HN 0.053 nan 8.190 nan 0.000 0.449 240 V N -0.357 119.596 119.914 0.065 0.000 2.358 240 V HA -0.237 3.883 4.120 0.001 0.000 0.246 240 V C 2.707 178.824 176.094 0.039 0.000 1.047 240 V CA 2.292 64.619 62.300 0.046 0.000 1.035 240 V CB -0.516 31.312 31.823 0.010 0.000 0.658 240 V HN 0.621 nan 8.190 nan 0.000 0.452 241 S N 0.066 115.776 115.700 0.017 0.000 2.359 241 S HA -0.235 4.235 4.470 0.001 0.000 0.224 241 S C 2.147 176.732 174.600 -0.024 0.000 1.035 241 S CA 1.802 60.003 58.200 0.001 0.000 1.018 241 S CB -0.387 62.812 63.200 -0.002 0.000 0.876 241 S HN 0.623 nan 8.310 nan 0.000 0.448 242 A N 0.670 123.449 122.820 -0.069 0.000 1.978 242 A HA -0.117 4.204 4.320 0.001 0.000 0.220 242 A C 1.770 179.191 177.584 -0.273 0.000 1.170 242 A CA 1.551 53.471 52.037 -0.195 0.000 0.636 242 A CB -0.747 18.076 19.000 -0.295 0.000 0.810 242 A HN 0.778 nan 8.150 nan 0.000 0.448 243 H N -0.496 118.592 119.070 0.030 0.000 2.520 243 H HA 0.129 4.685 4.556 0.000 0.000 0.284 243 H C 1.867 177.207 175.328 0.021 0.000 1.037 243 H CA 0.750 56.827 56.048 0.047 0.000 1.168 243 H CB 0.091 29.891 29.762 0.064 0.000 1.497 243 H HN 0.666 nan 8.280 nan 0.000 0.547 244 S N 0.026 115.771 115.700 0.076 0.000 2.555 244 S HA -0.079 4.391 4.470 0.001 0.000 0.230 244 S C 1.627 176.254 174.600 0.045 0.000 0.978 244 S CA 0.322 58.550 58.200 0.047 0.000 0.934 244 S CB 0.137 63.352 63.200 0.025 0.000 0.766 244 S HN 0.266 nan 8.310 nan 0.000 0.533 245 Q N 1.091 120.924 119.800 0.054 0.000 2.297 245 Q HA 0.122 4.462 4.340 0.001 0.000 0.204 245 Q C 0.072 176.108 176.000 0.060 0.000 0.962 245 Q CA 0.713 56.545 55.803 0.050 0.000 0.879 245 Q CB -0.131 28.634 28.738 0.045 0.000 0.947 245 Q HN 0.762 nan 8.270 nan 0.000 0.462 246 E N 0.517 120.770 120.200 0.087 0.000 2.313 246 E HA 0.044 4.395 4.350 0.001 0.000 0.276 246 E C 0.845 177.480 176.600 0.059 0.000 1.031 246 E CA -0.223 56.234 56.400 0.095 0.000 0.857 246 E CB 1.937 31.736 29.700 0.165 0.000 1.040 246 E HN -0.125 nan 8.360 nan 0.000 0.408 247 V N 3.670 123.612 119.914 0.048 0.000 2.427 247 V HA -0.231 3.889 4.120 0.001 0.000 0.248 247 V C 1.798 177.901 176.094 0.015 0.000 1.051 247 V CA 2.474 64.789 62.300 0.025 0.000 1.048 247 V CB -0.305 31.529 31.823 0.018 0.000 0.666 247 V HN 0.832 nan 8.190 nan 0.000 0.456 248 A N 0.279 123.120 122.820 0.035 0.000 1.933 248 A HA -0.122 4.199 4.320 0.001 0.000 0.218 248 A C 2.127 179.678 177.584 -0.054 0.000 1.175 248 A CA 2.036 54.083 52.037 0.016 0.000 0.628 248 A CB -0.500 18.553 19.000 0.088 0.000 0.814 248 A HN 0.533 nan 8.150 nan 0.000 0.444 249 I N -0.226 120.300 120.570 -0.073 0.000 2.353 249 I HA -0.212 3.959 4.170 0.001 0.000 0.248 249 I C 2.516 178.595 176.117 -0.063 0.000 1.119 249 I CA 1.276 62.500 61.300 -0.126 0.000 1.417 249 I CB -1.560 36.378 38.000 -0.102 0.000 1.078 249 I HN 0.492 nan 8.210 nan 0.000 0.421 250 Q N 0.800 120.584 119.800 -0.027 0.000 2.124 250 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 250 Q C 1.004 176.986 176.000 -0.031 0.000 0.977 250 Q CA 0.986 56.777 55.803 -0.020 0.000 0.850 250 Q CB -0.058 28.676 28.738 -0.006 0.000 0.901 250 Q HN 0.497 nan 8.270 nan 0.000 0.429 254 L N 0.910 122.112 121.223 -0.036 0.000 2.179 254 L HA 0.065 4.405 4.340 0.001 0.000 0.208 254 L C 1.387 178.228 176.870 -0.048 0.000 1.096 254 L CA 1.843 56.659 54.840 -0.040 0.000 0.779 254 L CB -0.095 41.938 42.059 -0.044 0.000 0.922 254 L HN 0.420 nan 8.230 nan 0.000 0.443 255 S N -1.651 114.019 115.700 -0.049 0.000 3.093 255 S HA 0.246 4.716 4.470 0.001 0.000 0.251 255 S C 0.475 175.044 174.600 -0.051 0.000 0.905 255 S CA -0.350 57.818 58.200 -0.053 0.000 1.124 255 S CB -0.021 63.147 63.200 -0.053 0.000 1.124 255 S HN 0.128 nan 8.310 nan 0.000 0.574 256 G N 0.693 109.462 108.800 -0.052 0.000 2.483 256 G HA2 0.514 4.474 3.960 0.001 0.000 0.248 256 G HA3 0.514 4.474 3.960 0.001 0.000 0.248 256 G C 0.479 175.347 174.900 -0.053 0.000 1.248 256 G CA -0.054 45.015 45.100 -0.051 0.000 0.838 256 G HN 0.595 nan 8.290 nan 0.000 0.566 257 G N -0.377 108.398 108.800 -0.042 0.000 2.606 257 G HA2 0.405 4.365 3.960 0.001 0.000 0.252 257 G HA3 0.405 4.365 3.960 0.001 0.000 0.252 257 G C 0.063 174.931 174.900 -0.052 0.000 1.206 257 G CA 0.225 45.299 45.100 -0.044 0.000 0.861 257 G HN 0.718 nan 8.290 nan 0.000 0.561 258 D N -0.860 119.468 120.400 -0.119 0.000 3.017 258 D HA -0.117 4.523 4.640 0.001 0.000 0.220 258 D C 0.888 177.183 176.300 -0.008 0.000 1.141 258 D CA 1.093 55.069 54.000 -0.039 0.000 0.848 258 D CB -0.615 40.294 40.800 0.182 0.000 1.102 258 D HN 0.460 nan 8.370 nan 0.000 0.427 259 D N -0.984 119.324 120.400 -0.154 0.000 2.103 259 D HA -0.102 4.538 4.640 0.001 0.000 0.199 259 D C 0.956 177.297 176.300 0.068 0.000 0.978 259 D CA 1.008 54.990 54.000 -0.029 0.000 0.829 259 D CB -0.087 40.683 40.800 -0.049 0.000 0.981 259 D HN 0.465 nan 8.370 nan 0.000 0.464 260 Y N 0.485 120.812 120.300 0.046 0.000 3.929 260 Y HA -0.205 4.345 4.550 0.000 0.000 0.225 260 Y C 0.364 176.294 175.900 0.050 0.000 1.200 260 Y CA 0.289 58.415 58.100 0.042 0.000 1.791 260 Y CB -1.928 36.555 38.460 0.038 0.000 1.561 260 Y HN -0.022 nan 8.280 nan 0.000 0.657 261 E N 0.348 120.609 120.200 0.101 0.000 2.280 261 E HA 0.524 4.874 4.350 0.001 0.000 0.261 261 E C 0.363 177.032 176.600 0.114 0.000 1.088 261 E CA -0.825 55.643 56.400 0.113 0.000 0.915 261 E CB 1.030 30.792 29.700 0.103 0.000 1.141 261 E HN 0.242 nan 8.360 nan 0.000 0.433 262 L N 0.814 122.134 121.223 0.162 0.000 2.312 262 L HA 0.279 4.619 4.340 0.001 0.000 0.281 262 L C 0.211 177.244 176.870 0.271 0.000 1.070 262 L CA -0.751 54.216 54.840 0.212 0.000 0.805 262 L CB 1.247 43.445 42.059 0.233 0.000 1.174 262 L HN 0.424 nan 8.230 nan 0.000 0.434 263 C N 5.708 125.136 119.300 0.214 0.000 2.273 263 C HA 0.732 5.192 4.460 0.001 0.000 0.328 263 C C -0.202 174.946 174.990 0.263 0.000 1.275 263 C CA -0.703 58.414 59.018 0.165 0.000 1.704 263 C CB -0.847 26.945 27.740 0.086 0.000 2.326 263 C HN 0.634 nan 8.230 nan 0.000 0.517 264 F N 3.517 123.554 119.950 0.145 0.000 2.629 264 F HA 0.845 5.372 4.527 0.000 0.000 0.316 264 F C -0.313 175.614 175.800 0.212 0.000 1.081 264 F CA -0.649 57.430 58.000 0.132 0.000 0.954 264 F CB 1.321 40.358 39.000 0.061 0.000 1.337 264 F HN 0.549 nan 8.300 nan 0.000 0.474 265 T N -0.243 114.515 114.554 0.341 0.000 2.907 265 T HA 0.941 5.291 4.350 0.001 0.000 0.292 265 T C -0.984 173.914 174.700 0.330 0.000 1.043 265 T CA -0.301 61.966 62.100 0.278 0.000 1.003 265 T CB 1.509 70.511 68.868 0.223 0.000 1.084 265 T HN 1.875 nan 8.240 nan 0.000 0.483 266 A N 1.273 124.268 122.820 0.292 0.000 2.605 266 A HA 0.755 5.075 4.320 0.001 0.000 0.294 266 A C -0.056 177.612 177.584 0.140 0.000 1.062 266 A CA -0.628 51.492 52.037 0.139 0.000 0.682 266 A CB 1.175 20.329 19.000 0.257 0.000 1.278 266 A HN 1.384 nan 8.150 nan 0.000 0.410 267 S N 0.022 115.709 115.700 -0.023 0.000 2.568 267 S HA 0.262 4.732 4.470 0.001 0.000 0.282 267 S C 1.687 176.328 174.600 0.069 0.000 1.338 267 S CA 0.694 58.928 58.200 0.057 0.000 1.045 267 S CB 0.309 63.488 63.200 -0.035 0.000 0.873 267 S HN 1.785 nan 8.310 nan 0.000 0.516 268 T N 2.441 117.030 114.554 0.059 0.000 2.929 268 T HA -0.156 4.194 4.350 0.001 0.000 0.271 268 T C 1.547 176.260 174.700 0.022 0.000 1.085 268 T CA 1.473 63.606 62.100 0.055 0.000 1.125 268 T CB -0.462 68.421 68.868 0.024 0.000 0.874 268 T HN 0.778 nan 8.240 nan 0.000 0.494 269 Q N 0.297 120.051 119.800 -0.077 0.000 2.135 269 Q HA -0.147 4.193 4.340 0.001 0.000 0.204 269 Q C 1.871 177.806 176.000 -0.109 0.000 0.981 269 Q CA 1.572 57.281 55.803 -0.157 0.000 0.856 269 Q CB -0.234 28.306 28.738 -0.330 0.000 0.902 269 Q HN 0.704 nan 8.270 nan 0.000 0.425 270 H N -0.435 118.676 119.070 0.070 0.000 2.533 270 H HA 0.165 4.721 4.556 0.001 0.000 0.271 270 H C 1.408 176.811 175.328 0.125 0.000 1.000 270 H CA 0.178 56.264 56.048 0.063 0.000 1.149 270 H CB 0.161 29.933 29.762 0.016 0.000 1.375 270 H HN 0.201 nan 8.280 nan 0.000 0.582 271 R N 0.570 121.240 120.500 0.284 0.000 2.112 271 R HA -0.239 4.101 4.340 0.001 0.000 0.242 271 R C 2.123 178.611 176.300 0.312 0.000 1.137 271 R CA 1.959 58.291 56.100 0.388 0.000 0.944 271 R CB 0.045 30.493 30.300 0.248 0.000 0.857 271 R HN 0.221 nan 8.270 nan 0.000 0.435 272 Q N 0.758 120.671 119.800 0.188 0.000 2.046 272 Q HA -0.158 4.182 4.340 0.001 0.000 0.200 272 Q C 1.932 177.991 176.000 0.099 0.000 0.975 272 Q CA 1.744 57.627 55.803 0.135 0.000 0.836 272 Q CB -0.036 28.757 28.738 0.091 0.000 0.896 272 Q HN 0.351 nan 8.270 nan 0.000 0.428 273 Q N -0.397 119.453 119.800 0.084 0.000 2.096 273 Q HA -0.151 4.189 4.340 0.001 0.000 0.204 273 Q C 2.116 178.094 176.000 -0.037 0.000 0.982 273 Q CA 1.776 57.592 55.803 0.021 0.000 0.850 273 Q CB -0.197 28.547 28.738 0.009 0.000 0.901 273 Q HN 0.450 nan 8.270 nan 0.000 0.422 274 I N 0.350 120.885 120.570 -0.059 0.000 2.252 274 I HA -0.244 3.926 4.170 0.001 0.000 0.245 274 I C 2.423 178.399 176.117 -0.235 0.000 1.102 274 I CA 0.799 61.945 61.300 -0.257 0.000 1.385 274 I CB -0.433 37.257 38.000 -0.517 0.000 1.064 274 I HN 0.167 nan 8.210 nan 0.000 0.414 275 A N 0.729 123.545 122.820 -0.005 0.000 1.908 275 A HA -0.265 4.055 4.320 0.001 0.000 0.218 275 A C 1.946 179.564 177.584 0.056 0.000 1.181 275 A CA 2.234 54.354 52.037 0.139 0.000 0.627 275 A CB -0.641 18.517 19.000 0.264 0.000 0.818 275 A HN 0.360 nan 8.150 nan 0.000 0.445 276 D N -0.043 120.374 120.400 0.029 0.000 2.117 276 D HA -0.118 4.523 4.640 0.001 0.000 0.197 276 D C 1.854 178.143 176.300 -0.017 0.000 0.987 276 D CA 1.198 55.204 54.000 0.010 0.000 0.829 276 D CB -0.382 40.422 40.800 0.007 0.000 0.961 276 D HN 0.543 nan 8.370 nan 0.000 0.460 277 I N 1.061 121.598 120.570 -0.055 0.000 2.208 277 I HA -0.192 3.978 4.170 0.001 0.000 0.245 277 I C 2.578 178.662 176.117 -0.055 0.000 1.097 277 I CA 1.392 62.646 61.300 -0.077 0.000 1.363 277 I CB -0.508 37.410 38.000 -0.137 0.000 1.051 277 I HN 0.022 nan 8.210 nan 0.000 0.413 278 G N 0.462 109.234 108.800 -0.046 0.000 2.440 278 G HA2 -0.253 3.707 3.960 0.001 0.000 0.218 278 G HA3 -0.253 3.707 3.960 0.001 0.000 0.218 278 G C 1.853 176.770 174.900 0.028 0.000 1.154 278 G CA 0.616 45.719 45.100 0.006 0.000 0.767 278 G HN 0.290 nan 8.290 nan 0.000 0.552 279 R N -0.702 119.816 120.500 0.030 0.000 2.090 279 R HA -0.000 4.340 4.340 0.001 0.000 0.228 279 R C 2.897 179.206 176.300 0.015 0.000 1.110 279 R CA 1.035 57.153 56.100 0.030 0.000 0.973 279 R CB -0.345 29.976 30.300 0.035 0.000 0.869 279 R HN 0.410 nan 8.270 nan 0.000 0.440 280 Q N 0.681 120.482 119.800 0.002 0.000 2.170 280 Q HA -0.028 4.312 4.340 0.001 0.000 0.203 280 Q C 1.766 177.764 176.000 -0.005 0.000 0.976 280 Q CA 1.094 56.894 55.803 -0.005 0.000 0.858 280 Q CB -0.158 28.570 28.738 -0.017 0.000 0.907 280 Q HN 0.459 nan 8.270 nan 0.000 0.433 281 L N -0.037 121.184 121.223 -0.003 0.000 2.628 281 L HA 0.282 4.622 4.340 0.001 0.000 0.229 281 L C 0.613 177.494 176.870 0.019 0.000 1.137 281 L CA 0.287 55.129 54.840 0.003 0.000 0.909 281 L CB 0.225 42.282 42.059 -0.004 0.000 1.137 281 L HN 0.168 nan 8.230 nan 0.000 0.470 282 S N 0.575 116.288 115.700 0.022 0.000 3.698 282 S HA -0.133 4.337 4.470 0.001 0.000 0.338 282 S C 0.102 174.727 174.600 0.043 0.000 1.089 282 S CA 0.455 58.673 58.200 0.030 0.000 0.991 282 S CB -1.877 61.339 63.200 0.026 0.000 0.909 282 S HN 0.296 nan 8.310 nan 0.000 0.485 283 L N 0.466 121.720 121.223 0.050 0.000 2.334 283 L HA 0.755 5.095 4.340 0.001 0.000 0.270 283 L C 0.471 177.390 176.870 0.081 0.000 1.018 283 L CA -0.886 53.995 54.840 0.069 0.000 0.811 283 L CB 1.037 43.141 42.059 0.075 0.000 1.271 283 L HN 0.173 nan 8.230 nan 0.000 0.443 287 V N 2.823 122.234 119.914 -0.838 0.000 2.470 287 V HA 0.215 4.335 4.120 0.001 0.000 0.276 287 V C 1.447 177.293 176.094 -0.413 0.000 1.040 287 V CA 0.843 62.581 62.300 -0.938 0.000 1.008 287 V CB 0.528 31.758 31.823 -0.990 0.000 0.990 287 V HN 0.902 nan 8.190 nan 0.000 0.477 288 I N 2.099 122.514 120.570 -0.259 0.000 3.941 288 I HA 0.660 4.830 4.170 0.001 0.000 0.321 288 I C 0.806 176.981 176.117 0.096 0.000 1.284 288 I CA 0.632 61.897 61.300 -0.059 0.000 1.226 288 I CB 0.336 38.325 38.000 -0.018 0.000 1.045 288 I HN 0.664 nan 8.210 nan 0.000 0.420 289 G N 2.003 110.827 108.800 0.040 0.000 2.360 289 G HA2 0.428 4.389 3.960 0.001 0.000 0.276 289 G HA3 0.428 4.389 3.960 0.001 0.000 0.276 289 G C -1.576 173.387 174.900 0.105 0.000 1.256 289 G CA -0.824 44.418 45.100 0.236 0.000 0.890 289 G HN 0.447 nan 8.290 nan 0.000 0.486 290 R N -0.678 119.919 120.500 0.161 0.000 2.651 290 R HA 0.700 5.040 4.340 0.001 0.000 0.278 290 R C -0.912 175.436 176.300 0.078 0.000 1.010 290 R CA -0.993 55.167 56.100 0.101 0.000 0.896 290 R CB 1.846 32.218 30.300 0.120 0.000 1.211 290 R HN 0.390 nan 8.270 nan 0.000 0.456 291 I N 2.970 123.580 120.570 0.067 0.000 2.529 291 I HA 0.145 4.316 4.170 0.001 0.000 0.284 291 I C 0.726 176.874 176.117 0.052 0.000 1.082 291 I CA 0.238 61.572 61.300 0.058 0.000 1.406 291 I CB 1.190 39.233 38.000 0.072 0.000 1.405 291 I HN 0.905 nan 8.210 nan 0.000 0.548 292 T N 0.768 115.344 114.554 0.037 0.000 2.930 292 T HA 0.353 4.703 4.350 0.001 0.000 0.290 292 T C 0.619 175.332 174.700 0.021 0.000 1.052 292 T CA -0.735 61.383 62.100 0.031 0.000 1.017 292 T CB 2.275 71.156 68.868 0.021 0.000 1.137 292 T HN 0.409 nan 8.240 nan 0.000 0.511 293 D N 1.577 121.988 120.400 0.018 0.000 2.117 293 D HA 0.000 4.641 4.640 0.001 0.000 0.198 293 D C 1.209 177.512 176.300 0.005 0.000 0.982 293 D CA 1.560 55.568 54.000 0.012 0.000 0.828 293 D CB -0.477 40.330 40.800 0.011 0.000 0.967 293 D HN 0.857 nan 8.370 nan 0.000 0.464 294 T N 0.257 114.812 114.554 0.002 0.000 2.779 294 T HA 0.122 4.472 4.350 0.001 0.000 0.296 294 T C 0.662 175.356 174.700 -0.011 0.000 0.938 294 T CA -0.694 61.403 62.100 -0.006 0.000 1.119 294 T CB 0.906 69.769 68.868 -0.009 0.000 0.891 294 T HN 0.143 nan 8.240 nan 0.000 0.526 295 Q N 2.638 122.431 119.800 -0.012 0.000 2.642 295 Q HA 0.140 4.480 4.340 0.001 0.000 0.319 295 Q C -0.407 175.578 176.000 -0.025 0.000 1.030 295 Q CA -0.546 55.248 55.803 -0.014 0.000 0.943 295 Q CB 0.110 28.842 28.738 -0.010 0.000 1.323 295 Q HN 0.604 nan 8.270 nan 0.000 0.419 296 Q N 0.913 120.693 119.800 -0.034 0.000 2.215 296 Q HA 0.397 4.737 4.340 0.001 0.000 0.256 296 Q C -0.943 175.021 176.000 -0.061 0.000 0.972 296 Q CA -0.977 54.797 55.803 -0.050 0.000 0.889 296 Q CB 1.857 30.559 28.738 -0.059 0.000 1.281 296 Q HN 0.383 nan 8.270 nan 0.000 0.456 297 L N 1.735 122.913 121.223 -0.076 0.000 2.301 297 L HA 0.335 4.675 4.340 0.001 0.000 0.278 297 L C -1.257 175.531 176.870 -0.137 0.000 1.022 297 L CA -0.542 54.241 54.840 -0.095 0.000 0.854 297 L CB 1.035 43.044 42.059 -0.084 0.000 1.226 297 L HN 0.290 nan 8.230 nan 0.000 0.429 298 V N 6.649 126.453 119.914 -0.183 0.000 2.439 298 V HA 0.454 4.575 4.120 0.001 0.000 0.282 298 V C 0.222 176.092 176.094 -0.374 0.000 1.039 298 V CA -0.355 61.776 62.300 -0.282 0.000 0.913 298 V CB 1.519 33.143 31.823 -0.330 0.000 0.983 298 V HN 0.558 nan 8.190 nan 0.000 0.460 299 I N 4.595 124.939 120.570 -0.378 0.000 2.382 299 I HA 0.362 4.532 4.170 0.001 0.000 0.285 299 I C -0.208 175.660 176.117 -0.415 0.000 1.007 299 I CA -0.515 60.581 61.300 -0.340 0.000 1.142 299 I CB 0.959 38.843 38.000 -0.194 0.000 1.289 299 I HN 0.562 nan 8.210 nan 0.000 0.453 300 H N 5.364 124.195 119.070 -0.397 0.000 2.800 300 H HA 0.227 4.783 4.556 0.000 0.000 0.291 300 H C 0.603 175.840 175.328 -0.151 0.000 1.076 300 H CA -0.046 55.802 56.048 -0.333 0.000 1.452 300 H CB 1.249 30.638 29.762 -0.622 0.000 1.461 300 H HN 0.792 nan 8.280 nan 0.000 0.488 301 G N 2.147 110.960 108.800 0.021 0.000 2.570 301 G HA2 0.091 4.051 3.960 0.001 0.000 0.276 301 G HA3 0.091 4.051 3.960 0.001 0.000 0.276 301 G C 1.350 176.295 174.900 0.075 0.000 1.346 301 G CA -0.625 44.495 45.100 0.033 0.000 1.034 301 G HN 0.635 nan 8.290 nan 0.000 0.512 302 L N 0.146 121.404 121.223 0.057 0.000 2.131 302 L HA -0.040 4.300 4.340 0.001 0.000 0.210 302 L C 2.329 179.237 176.870 0.064 0.000 1.092 302 L CA 1.447 56.325 54.840 0.063 0.000 0.759 302 L CB -0.352 41.733 42.059 0.043 0.000 0.903 302 L HN 0.682 nan 8.230 nan 0.000 0.435 303 D N -1.133 119.300 120.400 0.056 0.000 2.338 303 D HA -0.177 4.464 4.640 0.001 0.000 0.239 303 D C 0.510 176.855 176.300 0.075 0.000 1.095 303 D CA 0.604 54.636 54.000 0.053 0.000 0.888 303 D CB -0.071 40.752 40.800 0.039 0.000 0.899 303 D HN 0.279 nan 8.370 nan 0.000 0.525 304 D N -1.310 119.158 120.400 0.112 0.000 2.946 304 D HA -0.191 4.450 4.640 0.001 0.000 0.202 304 D C -0.129 176.314 176.300 0.239 0.000 1.068 304 D CA 1.052 55.143 54.000 0.150 0.000 1.011 304 D CB -1.182 39.677 40.800 0.098 0.000 1.105 304 D HN 0.516 nan 8.370 nan 0.000 0.425 305 A N 0.425 123.336 122.820 0.151 0.000 2.362 305 A HA 0.557 4.877 4.320 0.001 0.000 0.276 305 A C -2.088 175.513 177.584 0.029 0.000 1.153 305 A CA -0.704 51.396 52.037 0.104 0.000 0.813 305 A CB 0.618 19.642 19.000 0.041 0.000 1.081 305 A HN 0.173 nan 8.150 nan 0.000 0.507 306 P HA 0.562 nan 4.420 nan 0.000 0.279 306 P C -1.042 176.133 177.300 -0.210 0.000 1.252 306 P CA -0.378 62.517 63.100 -0.342 0.000 0.811 306 P CB 1.428 32.871 31.700 -0.429 0.000 1.035 307 L N 0.597 121.679 121.223 -0.236 0.000 2.434 307 L HA 0.541 4.882 4.340 0.001 0.000 0.260 307 L C -0.318 176.449 176.870 -0.171 0.000 0.983 307 L CA -0.119 54.626 54.840 -0.158 0.000 0.820 307 L CB 2.111 44.100 42.059 -0.116 0.000 1.361 307 L HN 0.355 nan 8.230 nan 0.000 0.410 308 T N 0.000 114.477 114.554 -0.128 0.000 3.816 308 T HA 0.000 4.350 4.350 0.001 0.000 0.228 308 T CA 0.000 62.030 62.100 -0.117 0.000 1.349 308 T CB 0.000 68.811 68.868 -0.095 0.000 0.612 308 T HN 0.000 nan 8.240 nan 0.000 0.658