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 1kcs_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLSQSGPG LVKPSQSLSL TcTVTSYSIT SDYAWNWIRQ FAGQSLEWMG DATA SEQUENCE YISYSGSTSY NPSLKSRISI TRDTSKNQFF LQLNSVTTDD TATYYcARGG DATA SEQUENCE TGFPYWGTGT NVTVSAASTT APSVFPLVPG SATAAASAVT LGcLVKGYFP DATA SEQUENCE EPVTVAWNEG ALSSGVLTVS AVLQSGLYTL SSNTTVASGT WPSASVTcLV DATA SEQUENCE AHPKSSTAAD KKIEPKD 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.974 176.000 -0.044 0.000 1.003 1 Q CA 0.000 55.821 55.803 0.029 0.000 1.022 1 Q CB 0.000 28.786 28.738 0.080 0.000 1.108 2 V N 1.215 121.005 119.914 -0.208 0.000 2.726 2 V HA 0.220 4.196 4.120 -0.240 0.000 0.304 2 V C 0.228 176.155 176.094 -0.279 0.000 1.115 2 V CA 1.333 63.388 62.300 -0.408 0.000 1.264 2 V CB -0.000 31.123 31.823 -1.166 0.000 0.867 2 V HN 0.729 nan 8.190 nan 0.000 0.498 3 T N 5.504 119.994 114.554 -0.106 0.000 2.923 3 T HA 0.733 4.939 4.350 -0.240 0.000 0.311 3 T C -1.361 173.363 174.700 0.041 0.000 1.183 3 T CA -0.593 61.505 62.100 -0.003 0.000 1.020 3 T CB 1.162 70.046 68.868 0.028 0.000 1.165 3 T HN 0.419 nan 8.240 nan 0.000 0.482 4 L N 3.379 124.649 121.223 0.078 0.000 2.408 4 L HA 0.753 4.950 4.340 -0.240 0.000 0.268 4 L C -0.223 176.685 176.870 0.063 0.000 0.986 4 L CA -0.751 54.138 54.840 0.081 0.000 0.820 4 L CB 2.417 44.547 42.059 0.117 0.000 1.303 4 L HN 0.757 nan 8.230 nan 0.000 0.411 5 S N 0.746 116.463 115.700 0.029 0.000 2.605 5 S HA 0.803 5.129 4.470 -0.240 0.000 0.308 5 S C -0.707 173.901 174.600 0.013 0.000 1.113 5 S CA -0.964 57.253 58.200 0.028 0.000 1.049 5 S CB 1.520 64.735 63.200 0.026 0.000 1.001 5 S HN 0.519 nan 8.310 nan 0.000 0.480 6 Q N 1.871 121.694 119.800 0.039 0.000 2.227 6 Q HA 0.774 4.970 4.340 -0.240 0.000 0.245 6 Q C -0.301 175.739 176.000 0.067 0.000 0.926 6 Q CA -0.373 55.486 55.803 0.094 0.000 0.895 6 Q CB 1.605 30.439 28.738 0.160 0.000 1.230 6 Q HN 0.953 nan 8.270 nan 0.000 0.450 7 S N -1.010 114.737 115.700 0.079 0.000 2.542 7 S HA 0.912 5.238 4.470 -0.240 0.000 0.276 7 S C -0.606 173.995 174.600 0.001 0.000 1.148 7 S CA -0.293 57.922 58.200 0.024 0.000 0.886 7 S CB 1.648 64.862 63.200 0.023 0.000 1.109 7 S HN 0.998 nan 8.310 nan 0.000 0.458 8 G N 1.121 109.892 108.800 -0.048 0.000 2.356 8 G HA2 0.621 4.437 3.960 -0.240 0.000 0.294 8 G HA3 0.621 4.437 3.960 -0.240 0.000 0.294 8 G C -3.559 171.275 174.900 -0.110 0.000 1.423 8 G CA -0.806 44.239 45.100 -0.092 0.000 0.806 8 G HN 0.707 nan 8.290 nan 0.000 0.527 9 P HA 0.347 nan 4.420 nan 0.000 0.269 9 P C 0.800 178.018 177.300 -0.137 0.000 1.209 9 P CA 0.336 63.363 63.100 -0.121 0.000 0.776 9 P CB 1.075 32.704 31.700 -0.119 0.000 0.876 10 G N 1.524 110.245 108.800 -0.132 0.000 3.337 10 G HA2 0.319 4.135 3.960 -0.240 0.000 0.246 10 G HA3 0.319 4.135 3.960 -0.240 0.000 0.246 10 G C -0.385 174.433 174.900 -0.136 0.000 1.131 10 G CA 0.187 45.202 45.100 -0.141 0.000 0.773 10 G HN 0.420 nan 8.290 nan 0.000 0.544 11 L N 1.025 122.180 121.223 -0.115 0.000 2.549 11 L HA 0.623 4.819 4.340 -0.240 0.000 0.259 11 L C -1.414 175.417 176.870 -0.065 0.000 0.934 11 L CA -0.818 53.973 54.840 -0.082 0.000 0.865 11 L CB 1.815 43.833 42.059 -0.069 0.000 1.352 11 L HN 0.091 nan 8.230 nan 0.000 0.410 12 V N 1.157 121.045 119.914 -0.043 0.000 3.048 12 V HA 0.591 4.567 4.120 -0.240 0.000 0.303 12 V C -0.586 175.504 176.094 -0.007 0.000 1.214 12 V CA -1.098 61.178 62.300 -0.040 0.000 0.984 12 V CB 2.049 33.828 31.823 -0.074 0.000 1.054 12 V HN 0.773 nan 8.190 nan 0.000 0.430 13 K N 3.489 123.886 120.400 -0.004 0.000 2.185 13 K HA 0.502 4.678 4.320 -0.240 0.000 0.271 13 K C -2.511 174.092 176.600 0.006 0.000 1.013 13 K CA -1.645 54.649 56.287 0.012 0.000 0.943 13 K CB 1.042 33.548 32.500 0.009 0.000 0.998 13 K HN 0.595 nan 8.250 nan 0.000 0.468 14 P HA -0.100 nan 4.420 nan 0.000 0.269 14 P C -0.258 177.042 177.300 0.000 0.000 1.217 14 P CA 0.349 63.456 63.100 0.012 0.000 0.783 14 P CB 0.869 32.581 31.700 0.020 0.000 0.898 15 S N -1.970 113.728 115.700 -0.004 0.000 1.718 15 S HA -0.189 4.137 4.470 -0.240 0.000 0.238 15 S C 0.690 175.277 174.600 -0.021 0.000 0.893 15 S CA 1.118 59.312 58.200 -0.011 0.000 1.410 15 S CB -1.547 61.647 63.200 -0.009 0.000 1.761 15 S HN 0.700 nan 8.310 nan 0.000 0.531 16 Q N 1.492 121.277 119.800 -0.025 0.000 2.535 16 Q HA 0.468 4.664 4.340 -0.240 0.000 0.228 16 Q C 0.291 176.259 176.000 -0.052 0.000 1.062 16 Q CA 0.541 56.321 55.803 -0.038 0.000 0.967 16 Q CB 0.536 29.250 28.738 -0.040 0.000 1.273 16 Q HN 0.658 nan 8.270 nan 0.000 0.554 17 S N 0.426 116.084 115.700 -0.069 0.000 2.503 17 S HA 0.629 4.955 4.470 -0.240 0.000 0.301 17 S C -0.720 173.807 174.600 -0.122 0.000 1.087 17 S CA -1.036 57.110 58.200 -0.090 0.000 1.042 17 S CB 0.977 64.125 63.200 -0.086 0.000 1.043 17 S HN 0.421 nan 8.310 nan 0.000 0.489 18 L N 0.030 121.154 121.223 -0.164 0.000 2.334 18 L HA 0.903 5.099 4.340 -0.240 0.000 0.275 18 L C -0.390 176.332 176.870 -0.247 0.000 1.036 18 L CA -0.992 53.716 54.840 -0.219 0.000 0.807 18 L CB 0.579 42.458 42.059 -0.301 0.000 1.231 18 L HN 0.661 nan 8.230 nan 0.000 0.438 19 S N 3.617 119.175 115.700 -0.237 0.000 2.561 19 S HA 0.863 5.189 4.470 -0.240 0.000 0.303 19 S C -0.834 173.630 174.600 -0.226 0.000 1.110 19 S CA -0.609 57.459 58.200 -0.221 0.000 1.034 19 S CB 1.448 64.546 63.200 -0.169 0.000 1.010 19 S HN 0.501 nan 8.310 nan 0.000 0.482 20 L N 2.403 123.467 121.223 -0.266 0.000 2.354 20 L HA 0.678 4.874 4.340 -0.240 0.000 0.269 20 L C 0.122 177.052 176.870 0.100 0.000 1.005 20 L CA -0.479 54.244 54.840 -0.195 0.000 0.819 20 L CB 1.622 43.386 42.059 -0.492 0.000 1.311 20 L HN 0.557 nan 8.230 nan 0.000 0.423 21 T N 0.620 115.314 114.554 0.234 0.000 2.829 21 T HA 0.375 4.581 4.350 -0.240 0.000 0.280 21 T C -0.656 174.166 174.700 0.204 0.000 0.999 21 T CA -0.336 61.978 62.100 0.357 0.000 0.983 21 T CB 1.887 70.956 68.868 0.335 0.000 0.968 21 T HN 0.661 nan 8.240 nan 0.000 0.446 22 c N 3.878 122.438 118.600 -0.067 0.000 2.322 22 c HA 0.666 5.092 4.570 -0.240 0.000 0.324 22 c C 0.187 174.137 174.090 -0.233 0.000 1.249 22 c CA -0.281 55.844 56.329 -0.341 0.000 1.453 22 c CB -0.742 41.063 42.510 -1.174 0.000 2.145 22 c HN 0.940 nan 8.230 nan 0.000 0.466 23 T N 5.114 119.616 114.554 -0.087 0.000 2.767 23 T HA 0.439 4.645 4.350 -0.240 0.000 0.284 23 T C -0.311 174.378 174.700 -0.018 0.000 0.973 23 T CA -0.204 61.871 62.100 -0.040 0.000 0.996 23 T CB 1.332 70.199 68.868 -0.003 0.000 0.927 23 T HN 0.751 nan 8.240 nan 0.000 0.456 24 V N 4.053 123.952 119.914 -0.026 0.000 2.435 24 V HA 0.668 4.644 4.120 -0.240 0.000 0.290 24 V C -0.351 175.738 176.094 -0.008 0.000 1.030 24 V CA -0.114 62.183 62.300 -0.004 0.000 0.881 24 V CB 1.673 33.440 31.823 -0.093 0.000 0.983 24 V HN 0.950 nan 8.190 nan 0.000 0.445 25 T N 4.512 119.078 114.554 0.019 0.000 2.855 25 T HA 0.479 4.685 4.350 -0.240 0.000 0.281 25 T C 0.167 174.889 174.700 0.038 0.000 1.007 25 T CA 0.409 62.519 62.100 0.018 0.000 1.009 25 T CB 1.260 70.137 68.868 0.016 0.000 0.983 25 T HN 1.867 nan 8.240 nan 0.000 0.455 26 S N 1.420 117.144 115.700 0.039 0.000 3.706 26 S HA -0.213 4.113 4.470 -0.240 0.000 0.363 26 S C -0.368 174.331 174.600 0.166 0.000 0.999 26 S CA 0.522 58.759 58.200 0.060 0.000 1.143 26 S CB -2.345 60.881 63.200 0.044 0.000 0.902 26 S HN 0.992 nan 8.310 nan 0.000 0.476 27 Y N -0.774 119.514 120.300 -0.021 0.000 2.598 27 Y HA 0.435 4.847 4.550 -0.230 0.000 0.333 27 Y C -0.756 175.119 175.900 -0.042 0.000 1.196 27 Y CA -0.398 57.712 58.100 0.018 0.000 1.145 27 Y CB 0.980 39.504 38.460 0.107 0.000 1.349 27 Y HN 0.367 nan 8.280 nan 0.000 0.469 28 S N 5.455 120.834 115.700 -0.534 0.000 2.475 28 S HA 0.309 4.635 4.470 -0.240 0.000 0.281 28 S C 1.233 175.749 174.600 -0.141 0.000 1.198 28 S CA -0.550 57.459 58.200 -0.318 0.000 1.063 28 S CB 0.413 63.417 63.200 -0.326 0.000 0.972 28 S HN 0.636 nan 8.310 nan 0.000 0.486 29 I N 0.741 121.115 120.570 -0.326 0.000 3.334 29 I HA -0.042 3.984 4.170 -0.240 0.000 0.282 29 I C 1.551 177.653 176.117 -0.025 0.000 1.313 29 I CA 0.806 61.755 61.300 -0.585 0.000 1.396 29 I CB -0.843 36.448 38.000 -1.182 0.000 1.054 29 I HN 0.630 nan 8.210 nan 0.000 0.495 30 T N -3.522 111.038 114.554 0.009 0.000 3.014 30 T HA 0.088 4.294 4.350 -0.240 0.000 0.250 30 T C 1.804 176.559 174.700 0.092 0.000 1.060 30 T CA 0.650 62.810 62.100 0.100 0.000 1.040 30 T CB 0.227 69.103 68.868 0.014 0.000 0.971 30 T HN 0.334 nan 8.240 nan 0.000 0.497 31 S N 1.339 117.045 115.700 0.010 0.000 2.345 31 S HA 0.058 4.384 4.470 -0.240 0.000 0.220 31 S C 0.433 174.885 174.600 -0.247 0.000 1.031 31 S CA 1.416 59.545 58.200 -0.118 0.000 0.996 31 S CB -0.325 62.700 63.200 -0.293 0.000 0.882 31 S HN 0.765 nan 8.310 nan 0.000 0.445 32 D N -3.110 117.273 120.400 -0.028 0.000 2.808 32 D HA 0.394 4.890 4.640 -0.240 0.000 0.294 32 D C -1.848 174.506 176.300 0.089 0.000 1.278 32 D CA -0.329 53.385 54.000 -0.477 0.000 0.756 32 D CB -0.067 40.377 40.800 -0.595 0.000 1.271 32 D HN 0.083 nan 8.370 nan 0.000 0.425 33 Y N -2.075 118.289 120.300 0.107 0.000 2.506 33 Y HA 0.186 4.575 4.550 -0.269 0.000 0.065 33 Y C -0.220 175.487 175.900 -0.321 0.000 1.701 33 Y CA -0.315 57.663 58.100 -0.202 0.000 1.420 33 Y CB -1.138 36.967 38.460 -0.591 0.000 2.065 33 Y HN 0.645 nan 8.280 nan 0.000 0.254 34 A N 0.281 122.833 122.820 -0.447 0.000 2.317 34 A HA 0.730 4.906 4.320 -0.240 0.000 0.327 34 A C -1.519 175.585 177.584 -0.801 0.000 1.178 34 A CA -0.603 51.085 52.037 -0.582 0.000 0.817 34 A CB 0.508 19.032 19.000 -0.794 0.000 1.189 34 A HN 0.546 nan 8.150 nan 0.000 0.489 35 W N 2.959 124.088 121.300 -0.284 0.000 2.278 35 W HA 0.375 4.914 4.660 -0.201 0.000 0.317 35 W C -0.036 176.360 176.519 -0.205 0.000 1.030 35 W CA -0.419 56.577 57.345 -0.582 0.000 1.334 35 W CB 0.904 29.510 29.460 -1.424 0.000 1.215 35 W HN 0.622 nan 8.180 nan 0.000 0.405 36 N N 1.448 120.243 118.700 0.159 0.000 2.477 36 N HA 0.401 4.997 4.740 -0.240 0.000 0.284 36 N C -1.323 174.267 175.510 0.134 0.000 1.182 36 N CA -0.552 52.681 53.050 0.305 0.000 0.949 36 N CB 1.526 40.227 38.487 0.357 0.000 1.204 36 N HN 0.355 nan 8.380 nan 0.000 0.526 37 W N 0.993 122.395 121.300 0.170 0.000 2.619 37 W HA 0.564 5.083 4.660 -0.236 0.000 0.327 37 W C -0.396 176.071 176.519 -0.086 0.000 1.027 37 W CA -0.475 56.910 57.345 0.067 0.000 1.233 37 W CB 1.123 30.633 29.460 0.083 0.000 1.370 37 W HN 0.153 nan 8.180 nan 0.000 0.453 38 I N 3.761 124.463 120.570 0.220 0.000 2.785 38 I HA 0.596 4.622 4.170 -0.240 0.000 0.302 38 I C -0.397 175.780 176.117 0.099 0.000 1.069 38 I CA -1.522 59.827 61.300 0.081 0.000 1.045 38 I CB 2.417 40.389 38.000 -0.047 0.000 1.236 38 I HN 0.376 nan 8.210 nan 0.000 0.429 39 R N 3.394 123.843 120.500 -0.084 0.000 2.651 39 R HA 0.571 4.767 4.340 -0.240 0.000 0.278 39 R C -1.458 174.653 176.300 -0.314 0.000 1.010 39 R CA -0.936 54.967 56.100 -0.328 0.000 0.896 39 R CB 1.877 31.624 30.300 -0.923 0.000 1.211 39 R HN 0.567 nan 8.270 nan 0.000 0.456 40 Q N 3.271 122.952 119.800 -0.199 0.000 2.348 40 Q HA 0.324 4.520 4.340 -0.240 0.000 0.265 40 Q C -1.386 174.517 176.000 -0.162 0.000 0.998 40 Q CA -0.690 55.058 55.803 -0.093 0.000 0.831 40 Q CB 0.884 29.680 28.738 0.097 0.000 1.251 40 Q HN 0.534 nan 8.270 nan 0.000 0.456 41 F N 1.439 121.404 119.950 0.025 0.000 2.390 41 F HA 0.285 4.668 4.527 -0.240 0.000 0.307 41 F C 1.641 177.468 175.800 0.045 0.000 1.227 41 F CA 0.435 58.450 58.000 0.025 0.000 1.179 41 F CB 0.388 39.403 39.000 0.025 0.000 1.280 41 F HN 0.805 nan 8.300 nan 0.000 0.548 42 A N 1.063 124.057 122.820 0.290 0.000 1.903 42 A HA -0.168 4.008 4.320 -0.240 0.000 0.219 42 A C 2.222 179.894 177.584 0.147 0.000 1.191 42 A CA 2.060 54.206 52.037 0.181 0.000 0.638 42 A CB -1.704 17.392 19.000 0.161 0.000 0.823 42 A HN 0.930 nan 8.150 nan 0.000 0.451 43 G N -2.533 106.357 108.800 0.150 0.000 2.807 43 G HA2 0.192 4.008 3.960 -0.240 0.000 0.207 43 G HA3 0.192 4.008 3.960 -0.240 0.000 0.207 43 G C 0.599 175.563 174.900 0.106 0.000 1.151 43 G CA 0.890 46.055 45.100 0.108 0.000 0.800 43 G HN 0.476 nan 8.290 nan 0.000 0.523 44 Q N -0.802 119.073 119.800 0.124 0.000 2.374 44 Q HA -0.205 3.991 4.340 -0.240 0.000 0.218 44 Q C 0.896 176.954 176.000 0.098 0.000 0.691 44 Q CA 1.180 57.039 55.803 0.093 0.000 1.340 44 Q CB -2.669 26.104 28.738 0.059 0.000 1.498 44 Q HN 0.839 nan 8.270 nan 0.000 0.739 45 S N 0.032 115.823 115.700 0.151 0.000 2.565 45 S HA 0.612 4.938 4.470 -0.240 0.000 0.276 45 S C 0.443 175.153 174.600 0.184 0.000 1.326 45 S CA -0.732 57.566 58.200 0.164 0.000 1.045 45 S CB 1.354 64.669 63.200 0.191 0.000 0.918 45 S HN 0.267 nan 8.310 nan 0.000 0.505 46 L N 1.796 123.104 121.223 0.142 0.000 2.331 46 L HA 0.625 4.821 4.340 -0.240 0.000 0.275 46 L C 0.223 177.191 176.870 0.163 0.000 1.022 46 L CA -0.381 54.527 54.840 0.113 0.000 0.812 46 L CB 1.498 43.616 42.059 0.099 0.000 1.257 46 L HN 0.830 nan 8.230 nan 0.000 0.435 47 E N 1.583 121.850 120.200 0.110 0.000 2.241 47 E HA 0.147 4.353 4.350 -0.240 0.000 0.263 47 E C -1.709 174.996 176.600 0.175 0.000 0.882 47 E CA -0.765 55.742 56.400 0.179 0.000 0.769 47 E CB 1.206 31.035 29.700 0.216 0.000 1.185 47 E HN 0.512 nan 8.360 nan 0.000 0.415 48 W N 7.302 128.651 121.300 0.081 0.000 2.368 48 W HA 0.153 4.695 4.660 -0.197 0.000 0.316 48 W C 0.115 176.708 176.519 0.123 0.000 1.375 48 W CA 0.006 57.402 57.345 0.086 0.000 1.261 48 W CB 0.643 30.189 29.460 0.144 0.000 1.298 48 W HN 0.715 nan 8.180 nan 0.000 0.539 49 M N 5.037 124.347 119.600 -0.484 0.000 2.466 49 M HA 0.295 4.631 4.480 -0.240 0.000 0.265 49 M C 1.082 176.862 176.300 -0.867 0.000 1.122 49 M CA 1.212 56.234 55.300 -0.463 0.000 1.157 49 M CB -0.059 32.450 32.600 -0.151 0.000 1.352 49 M HN 0.624 nan 8.290 nan 0.000 0.464 50 G N -0.363 107.616 108.800 -1.368 0.000 2.356 50 G HA2 0.300 4.116 3.960 -0.240 0.000 0.300 50 G HA3 0.300 4.116 3.960 -0.240 0.000 0.300 50 G C -2.184 172.627 174.900 -0.148 0.000 1.331 50 G CA -0.770 43.683 45.100 -1.079 0.000 0.905 50 G HN 0.255 nan 8.290 nan 0.000 0.587 51 Y N -1.825 118.561 120.300 0.143 0.000 2.705 51 Y HA 0.871 5.283 4.550 -0.231 0.000 0.332 51 Y C -1.248 174.730 175.900 0.131 0.000 1.221 51 Y CA -2.048 56.197 58.100 0.241 0.000 1.059 51 Y CB 1.305 39.962 38.460 0.328 0.000 1.298 51 Y HN 0.996 nan 8.280 nan 0.000 0.459 52 I N 2.490 123.371 120.570 0.518 0.000 2.533 52 I HA 0.573 4.599 4.170 -0.240 0.000 0.290 52 I C -0.559 175.715 176.117 0.262 0.000 1.056 52 I CA -0.652 60.843 61.300 0.326 0.000 1.057 52 I CB 1.868 39.999 38.000 0.219 0.000 1.240 52 I HN 0.946 nan 8.210 nan 0.000 0.423 53 S N 5.120 120.916 115.700 0.160 0.000 2.617 53 S HA 0.135 4.461 4.470 -0.240 0.000 0.269 53 S C 0.973 175.560 174.600 -0.021 0.000 1.292 53 S CA -0.233 57.938 58.200 -0.047 0.000 1.010 53 S CB 0.739 63.795 63.200 -0.240 0.000 0.944 53 S HN 0.725 nan 8.310 nan 0.000 0.536 54 Y N 0.429 120.835 120.300 0.177 0.000 2.446 54 Y HA 0.008 4.407 4.550 -0.252 0.000 0.287 54 Y C 1.442 177.389 175.900 0.079 0.000 1.159 54 Y CA 0.681 58.887 58.100 0.177 0.000 1.297 54 Y CB -1.163 37.414 38.460 0.195 0.000 0.974 54 Y HN 0.666 nan 8.280 nan 0.000 0.557 55 S N -1.182 114.339 115.700 -0.298 0.000 2.588 55 S HA 0.579 4.905 4.470 -0.240 0.000 0.245 55 S C 1.354 175.915 174.600 -0.065 0.000 1.021 55 S CA -0.168 57.962 58.200 -0.117 0.000 1.006 55 S CB -0.062 63.019 63.200 -0.198 0.000 0.830 55 S HN 1.019 nan 8.310 nan 0.000 0.468 56 G N 0.969 109.752 108.800 -0.027 0.000 2.225 56 G HA2 -0.275 3.541 3.960 -0.240 0.000 0.254 56 G HA3 -0.275 3.541 3.960 -0.240 0.000 0.254 56 G C 0.219 175.125 174.900 0.010 0.000 0.988 56 G CA 0.042 45.148 45.100 0.010 0.000 0.625 56 G HN 0.687 nan 8.290 nan 0.000 0.527 57 S N 1.335 117.020 115.700 -0.024 0.000 2.564 57 S HA 0.566 4.892 4.470 -0.240 0.000 0.278 57 S C 0.561 175.178 174.600 0.028 0.000 1.333 57 S CA 0.673 58.869 58.200 -0.006 0.000 1.048 57 S CB 1.321 64.509 63.200 -0.020 0.000 0.900 57 S HN 1.240 nan 8.310 nan 0.000 0.505 58 T N -0.572 113.945 114.554 -0.062 0.000 2.893 58 T HA 0.751 4.957 4.350 -0.240 0.000 0.291 58 T C -0.565 173.841 174.700 -0.490 0.000 1.028 58 T CA -0.915 61.036 62.100 -0.249 0.000 0.995 58 T CB 1.670 70.313 68.868 -0.375 0.000 1.051 58 T HN 0.513 nan 8.240 nan 0.000 0.470 59 S N 1.511 116.737 115.700 -0.790 0.000 2.547 59 S HA 0.742 5.068 4.470 -0.240 0.000 0.281 59 S C -1.797 172.389 174.600 -0.690 0.000 1.118 59 S CA -0.742 57.039 58.200 -0.699 0.000 0.947 59 S CB 0.959 63.755 63.200 -0.673 0.000 1.053 59 S HN 0.694 nan 8.310 nan 0.000 0.482 60 Y N 1.308 121.574 120.300 -0.058 0.000 2.602 60 Y HA 0.538 4.946 4.550 -0.236 0.000 0.342 60 Y C 0.407 176.306 175.900 -0.002 0.000 1.029 60 Y CA -1.424 56.578 58.100 -0.163 0.000 1.080 60 Y CB 1.030 39.434 38.460 -0.094 0.000 1.284 60 Y HN 0.753 nan 8.280 nan 0.000 0.485 61 N N 3.738 122.467 118.700 0.049 0.000 2.430 61 N HA 0.126 4.722 4.740 -0.240 0.000 0.265 61 N C -1.869 173.752 175.510 0.185 0.000 1.100 61 N CA -1.804 51.391 53.050 0.242 0.000 0.961 61 N CB 1.306 39.871 38.487 0.129 0.000 1.075 61 N HN 0.320 nan 8.380 nan 0.000 0.478 62 P HA -0.154 nan 4.420 nan 0.000 0.220 62 P C 0.928 178.284 177.300 0.094 0.000 1.144 62 P CA 1.111 64.291 63.100 0.134 0.000 0.800 62 P CB 0.114 31.889 31.700 0.125 0.000 0.772 63 S N -1.371 114.391 115.700 0.103 0.000 2.561 63 S HA 0.009 4.335 4.470 -0.240 0.000 0.225 63 S C 1.166 175.797 174.600 0.052 0.000 0.977 63 S CA 0.414 58.661 58.200 0.077 0.000 0.926 63 S CB -0.751 62.505 63.200 0.095 0.000 0.769 63 S HN 0.055 nan 8.310 nan 0.000 0.533 64 L N -0.275 120.968 121.223 0.033 0.000 3.439 64 L HA 0.512 4.708 4.340 -0.240 0.000 0.313 64 L C 1.326 178.155 176.870 -0.068 0.000 1.292 64 L CA -0.071 54.761 54.840 -0.014 0.000 1.020 64 L CB 0.500 42.545 42.059 -0.024 0.000 1.424 64 L HN 0.016 nan 8.230 nan 0.000 0.612 65 K N 1.285 121.669 120.400 -0.027 0.000 2.211 65 K HA -0.110 4.066 4.320 -0.240 0.000 0.204 65 K C 1.790 178.330 176.600 -0.100 0.000 1.047 65 K CA 1.867 58.127 56.287 -0.045 0.000 0.935 65 K CB 0.046 32.570 32.500 0.041 0.000 0.728 65 K HN 0.413 nan 8.250 nan 0.000 0.452 66 S N -1.643 114.014 115.700 -0.072 0.000 2.539 66 S HA 0.231 4.557 4.470 -0.240 0.000 0.221 66 S C 1.295 175.845 174.600 -0.084 0.000 0.987 66 S CA -0.557 57.602 58.200 -0.068 0.000 0.929 66 S CB 0.340 63.521 63.200 -0.031 0.000 0.832 66 S HN 0.247 nan 8.310 nan 0.000 0.492 67 R N -0.212 120.223 120.500 -0.108 0.000 2.394 67 R HA 0.518 4.714 4.340 -0.240 0.000 0.220 67 R C 0.096 176.307 176.300 -0.148 0.000 0.887 67 R CA -0.045 55.995 56.100 -0.100 0.000 1.034 67 R CB 0.524 30.786 30.300 -0.064 0.000 1.179 67 R HN 0.385 nan 8.270 nan 0.000 0.561 68 I N 0.279 120.709 120.570 -0.234 0.000 2.577 68 I HA 0.289 4.315 4.170 -0.240 0.000 0.305 68 I C -0.908 174.954 176.117 -0.426 0.000 0.986 68 I CA -0.450 60.660 61.300 -0.317 0.000 1.189 68 I CB 1.881 39.661 38.000 -0.366 0.000 1.355 68 I HN -0.111 nan 8.210 nan 0.000 0.476 69 S N 7.358 122.896 115.700 -0.270 0.000 2.706 69 S HA 0.532 4.858 4.470 -0.240 0.000 0.270 69 S C -1.096 173.555 174.600 0.085 0.000 1.163 69 S CA -0.596 57.533 58.200 -0.117 0.000 1.042 69 S CB 0.631 63.801 63.200 -0.050 0.000 1.079 69 S HN 0.453 nan 8.310 nan 0.000 0.474 70 I N 5.100 125.863 120.570 0.322 0.000 2.355 70 I HA 0.421 4.447 4.170 -0.240 0.000 0.288 70 I C 0.522 176.868 176.117 0.382 0.000 0.999 70 I CA -0.350 61.203 61.300 0.421 0.000 1.163 70 I CB 1.931 40.281 38.000 0.583 0.000 1.316 70 I HN 0.734 nan 8.210 nan 0.000 0.454 71 T N 3.473 118.251 114.554 0.373 0.000 2.883 71 T HA 0.812 5.018 4.350 -0.240 0.000 0.284 71 T C -0.384 174.503 174.700 0.312 0.000 1.041 71 T CA -0.978 61.315 62.100 0.321 0.000 1.007 71 T CB 2.269 71.321 68.868 0.307 0.000 1.220 71 T HN 0.728 nan 8.240 nan 0.000 0.552 72 R N -0.646 119.989 120.500 0.226 0.000 2.831 72 R HA 0.700 4.896 4.340 -0.240 0.000 0.266 72 R C -1.860 174.520 176.300 0.133 0.000 1.051 72 R CA -0.943 55.205 56.100 0.080 0.000 0.943 72 R CB 1.446 31.763 30.300 0.029 0.000 1.228 72 R HN 0.607 nan 8.270 nan 0.000 0.467 73 D N 1.133 121.549 120.400 0.026 0.000 2.346 73 D HA 0.076 4.572 4.640 -0.240 0.000 0.255 73 D C 0.522 176.828 176.300 0.010 0.000 1.276 73 D CA -0.229 53.835 54.000 0.107 0.000 0.941 73 D CB 1.758 42.710 40.800 0.254 0.000 1.199 73 D HN 0.733 nan 8.370 nan 0.000 0.537 74 T N -0.503 114.054 114.554 0.004 0.000 2.759 74 T HA -0.222 3.984 4.350 -0.240 0.000 0.269 74 T C 1.916 176.600 174.700 -0.027 0.000 1.042 74 T CA 1.759 63.840 62.100 -0.030 0.000 1.140 74 T CB -0.194 68.665 68.868 -0.015 0.000 0.864 74 T HN 0.261 nan 8.240 nan 0.000 0.455 75 S N 1.682 117.383 115.700 0.002 0.000 2.423 75 S HA -0.004 4.322 4.470 -0.240 0.000 0.231 75 S C 1.908 176.508 174.600 -0.001 0.000 1.014 75 S CA 0.565 58.765 58.200 0.001 0.000 0.965 75 S CB -0.396 62.813 63.200 0.015 0.000 0.785 75 S HN 0.640 nan 8.310 nan 0.000 0.495 76 K N 0.571 120.978 120.400 0.011 0.000 2.353 76 K HA 0.221 4.397 4.320 -0.240 0.000 0.195 76 K C 0.010 176.595 176.600 -0.025 0.000 1.031 76 K CA 0.172 56.467 56.287 0.013 0.000 1.079 76 K CB -0.039 32.499 32.500 0.064 0.000 0.857 76 K HN 0.366 nan 8.250 nan 0.000 0.535 77 N N 2.516 121.177 118.700 -0.065 0.000 2.726 77 N HA -0.176 4.420 4.740 -0.240 0.000 0.253 77 N C -1.603 173.822 175.510 -0.141 0.000 1.059 77 N CA 0.770 53.743 53.050 -0.129 0.000 0.701 77 N CB -0.812 37.603 38.487 -0.120 0.000 0.899 77 N HN 0.313 nan 8.380 nan 0.000 0.548 78 Q N 0.087 119.790 119.800 -0.163 0.000 2.462 78 Q HA 0.651 4.847 4.340 -0.240 0.000 0.285 78 Q C -1.069 174.718 176.000 -0.355 0.000 1.035 78 Q CA -0.932 54.739 55.803 -0.219 0.000 0.799 78 Q CB 1.466 30.048 28.738 -0.260 0.000 1.452 78 Q HN 0.273 nan 8.270 nan 0.000 0.404 79 F N -0.969 118.605 119.950 -0.627 0.000 2.565 79 F HA 0.806 5.191 4.527 -0.237 0.000 0.313 79 F C -1.500 174.088 175.800 -0.353 0.000 1.091 79 F CA -1.352 56.327 58.000 -0.536 0.000 0.915 79 F CB 0.771 39.679 39.000 -0.154 0.000 1.208 79 F HN 0.377 nan 8.300 nan 0.000 0.453 80 F N 2.249 122.425 119.950 0.377 0.000 2.557 80 F HA 0.788 5.173 4.527 -0.236 0.000 0.336 80 F C -0.715 175.241 175.800 0.260 0.000 1.058 80 F CA -1.315 56.849 58.000 0.274 0.000 0.988 80 F CB 1.938 41.002 39.000 0.106 0.000 1.275 80 F HN 0.692 nan 8.300 nan 0.000 0.488 81 L N 1.612 122.846 121.223 0.018 0.000 2.439 81 L HA 0.463 4.659 4.340 -0.240 0.000 0.270 81 L C -1.386 175.311 176.870 -0.289 0.000 0.972 81 L CA -0.304 54.321 54.840 -0.358 0.000 0.836 81 L CB 1.804 43.055 42.059 -1.346 0.000 1.255 81 L HN 0.744 nan 8.230 nan 0.000 0.404 82 Q N 5.199 124.897 119.800 -0.169 0.000 2.331 82 Q HA 0.507 4.703 4.340 -0.240 0.000 0.267 82 Q C -2.002 173.895 176.000 -0.172 0.000 1.006 82 Q CA -0.650 55.055 55.803 -0.163 0.000 0.818 82 Q CB 2.076 30.755 28.738 -0.099 0.000 1.276 82 Q HN 0.770 nan 8.270 nan 0.000 0.450 83 L N 4.996 126.111 121.223 -0.180 0.000 2.342 83 L HA 0.492 4.688 4.340 -0.240 0.000 0.276 83 L C -0.926 175.877 176.870 -0.111 0.000 0.997 83 L CA -0.711 54.044 54.840 -0.142 0.000 0.838 83 L CB 1.293 43.274 42.059 -0.130 0.000 1.224 83 L HN 0.773 nan 8.230 nan 0.000 0.416 84 N N 1.666 120.311 118.700 -0.092 0.000 2.381 84 N HA 0.132 4.728 4.740 -0.240 0.000 0.254 84 N C 0.554 176.034 175.510 -0.050 0.000 1.264 84 N CA -0.190 52.818 53.050 -0.071 0.000 0.942 84 N CB 0.919 39.368 38.487 -0.064 0.000 1.190 84 N HN 0.540 nan 8.380 nan 0.000 0.495 85 S N -1.555 114.120 115.700 -0.041 0.000 3.486 85 S HA -0.144 4.182 4.470 -0.240 0.000 0.371 85 S C 0.609 175.199 174.600 -0.016 0.000 1.001 85 S CA 0.564 58.748 58.200 -0.026 0.000 1.164 85 S CB -2.131 61.056 63.200 -0.021 0.000 0.911 85 S HN 0.581 nan 8.310 nan 0.000 0.472 86 V N -0.792 119.110 119.914 -0.021 0.000 2.814 86 V HA 0.554 4.530 4.120 -0.240 0.000 0.307 86 V C 0.598 176.701 176.094 0.015 0.000 1.089 86 V CA 0.548 62.848 62.300 -0.001 0.000 1.212 86 V CB 1.398 33.211 31.823 -0.016 0.000 0.912 86 V HN 0.532 nan 8.190 nan 0.000 0.497 87 T N 2.218 116.795 114.554 0.037 0.000 2.924 87 T HA 0.367 4.573 4.350 -0.240 0.000 0.291 87 T C 1.095 175.833 174.700 0.063 0.000 1.045 87 T CA 0.263 62.387 62.100 0.041 0.000 1.015 87 T CB 1.716 70.605 68.868 0.035 0.000 1.103 87 T HN 1.246 nan 8.240 nan 0.000 0.496 88 T N 1.503 116.094 114.554 0.062 0.000 2.751 88 T HA -0.195 4.011 4.350 -0.240 0.000 0.268 88 T C 1.081 175.842 174.700 0.101 0.000 1.045 88 T CA 2.697 64.846 62.100 0.082 0.000 1.142 88 T CB -0.876 68.034 68.868 0.070 0.000 0.851 88 T HN 0.727 nan 8.240 nan 0.000 0.474 89 D N 0.647 121.097 120.400 0.083 0.000 2.348 89 D HA 0.004 4.500 4.640 -0.240 0.000 0.216 89 D C 1.516 177.934 176.300 0.197 0.000 0.970 89 D CA 0.617 54.669 54.000 0.086 0.000 0.889 89 D CB -0.129 40.680 40.800 0.015 0.000 0.912 89 D HN 0.532 nan 8.370 nan 0.000 0.524 90 D N 0.261 120.788 120.400 0.212 0.000 2.336 90 D HA -0.039 4.457 4.640 -0.240 0.000 0.229 90 D C 0.316 176.811 176.300 0.326 0.000 1.061 90 D CA 0.318 54.504 54.000 0.310 0.000 0.875 90 D CB -0.041 40.892 40.800 0.222 0.000 0.904 90 D HN 0.236 nan 8.370 nan 0.000 0.525 91 T N -0.548 114.164 114.554 0.263 0.000 2.784 91 T HA 0.471 4.677 4.350 -0.240 0.000 0.291 91 T C 0.053 174.909 174.700 0.261 0.000 0.942 91 T CA -0.518 61.719 62.100 0.229 0.000 1.161 91 T CB 1.417 70.391 68.868 0.177 0.000 0.885 91 T HN 0.092 nan 8.240 nan 0.000 0.534 92 A N 3.153 126.109 122.820 0.227 0.000 2.467 92 A HA 0.696 4.873 4.320 -0.240 0.000 0.301 92 A C -0.327 177.281 177.584 0.041 0.000 1.126 92 A CA -1.129 50.915 52.037 0.012 0.000 0.632 92 A CB 0.708 19.428 19.000 -0.466 0.000 1.331 92 A HN 0.723 nan 8.150 nan 0.000 0.482 93 T N 1.519 116.000 114.554 -0.121 0.000 2.756 93 T HA 0.571 4.777 4.350 -0.240 0.000 0.290 93 T C -1.404 173.185 174.700 -0.184 0.000 0.985 93 T CA 0.343 62.399 62.100 -0.074 0.000 0.955 93 T CB -0.203 68.616 68.868 -0.080 0.000 0.930 93 T HN 0.317 nan 8.240 nan 0.000 0.451 94 Y N 2.690 122.895 120.300 -0.158 0.000 2.313 94 Y HA 0.508 4.914 4.550 -0.239 0.000 0.332 94 Y C -0.114 175.801 175.900 0.024 0.000 1.071 94 Y CA -1.115 56.984 58.100 -0.003 0.000 1.169 94 Y CB 0.546 38.980 38.460 -0.043 0.000 1.192 94 Y HN 0.558 nan 8.280 nan 0.000 0.487 95 Y N 1.100 121.618 120.300 0.364 0.000 2.562 95 Y HA 0.633 5.043 4.550 -0.234 0.000 0.343 95 Y C -0.176 175.826 175.900 0.169 0.000 1.025 95 Y CA -1.407 56.867 58.100 0.290 0.000 1.082 95 Y CB 1.680 40.319 38.460 0.299 0.000 1.264 95 Y HN 0.696 nan 8.280 nan 0.000 0.478 96 c N 0.516 119.131 118.600 0.025 0.000 2.507 96 c HA 1.035 5.461 4.570 -0.240 0.000 0.319 96 c C -0.315 173.683 174.090 -0.153 0.000 1.208 96 c CA -0.819 55.250 56.329 -0.433 0.000 1.619 96 c CB 0.338 42.150 42.510 -1.163 0.000 2.230 96 c HN 1.034 nan 8.230 nan 0.000 0.492 97 A N 2.753 125.470 122.820 -0.172 0.000 2.566 97 A HA 0.881 5.057 4.320 -0.240 0.000 0.292 97 A C -0.924 176.560 177.584 -0.168 0.000 1.112 97 A CA -0.668 51.211 52.037 -0.262 0.000 0.707 97 A CB 1.364 19.848 19.000 -0.861 0.000 1.302 97 A HN 1.028 nan 8.150 nan 0.000 0.409 98 R N 1.111 121.440 120.500 -0.284 0.000 2.229 98 R HA 0.480 4.676 4.340 -0.240 0.000 0.328 98 R C 0.111 176.130 176.300 -0.469 0.000 1.009 98 R CA 0.143 55.840 56.100 -0.673 0.000 0.864 98 R CB 0.869 30.641 30.300 -0.879 0.000 1.085 98 R HN 0.965 nan 8.270 nan 0.000 0.453 99 G N 1.241 109.755 108.800 -0.476 0.000 2.420 99 G HA2 0.524 4.340 3.960 -0.240 0.000 0.284 99 G HA3 0.524 4.340 3.960 -0.240 0.000 0.284 99 G C 0.021 174.688 174.900 -0.389 0.000 1.177 99 G CA 0.213 45.055 45.100 -0.429 0.000 0.841 99 G HN 0.779 nan 8.290 nan 0.000 0.527 100 G N -0.555 108.029 108.800 -0.360 0.000 3.178 100 G HA2 0.165 3.981 3.960 -0.240 0.000 0.134 100 G HA3 0.165 3.981 3.960 -0.240 0.000 0.134 100 G C 0.050 174.832 174.900 -0.198 0.000 1.143 100 G CA 0.370 45.395 45.100 -0.126 0.000 1.487 100 G HN 0.740 nan 8.290 nan 0.000 0.711 101 T N 1.743 116.188 114.554 -0.182 0.000 3.783 101 T HA 0.541 4.747 4.350 -0.240 0.000 0.262 101 T C 0.740 175.302 174.700 -0.231 0.000 1.381 101 T CA 1.603 63.601 62.100 -0.169 0.000 1.155 101 T CB -0.948 67.853 68.868 -0.111 0.000 1.256 101 T HN 1.930 nan 8.240 nan 0.000 0.807 102 G N 2.131 110.718 108.800 -0.355 0.000 2.527 102 G HA2 -0.178 3.638 3.960 -0.240 0.000 0.227 102 G HA3 -0.178 3.638 3.960 -0.240 0.000 0.227 102 G C -0.588 173.921 174.900 -0.652 0.000 1.291 102 G CA -0.732 44.093 45.100 -0.459 0.000 0.904 102 G HN 0.465 nan 8.290 nan 0.000 0.577 103 F N 2.312 122.207 119.950 -0.093 0.000 2.319 103 F HA 0.436 4.916 4.527 -0.078 0.000 0.356 103 F C -0.917 174.838 175.800 -0.075 0.000 1.100 103 F CA -1.167 56.701 58.000 -0.220 0.000 1.220 103 F CB 1.923 40.665 39.000 -0.430 0.000 1.506 103 F HN 0.270 nan 8.300 nan 0.000 0.512 104 P HA -0.081 nan 4.420 nan 0.000 0.236 104 P C -0.622 176.467 177.300 -0.352 0.000 1.177 104 P CA 0.925 63.882 63.100 -0.239 0.000 0.773 104 P CB 0.234 31.653 31.700 -0.468 0.000 0.878 105 Y N -0.761 119.527 120.300 -0.021 0.000 2.326 105 Y HA 0.403 4.809 4.550 -0.240 0.000 0.329 105 Y C -0.437 175.422 175.900 -0.068 0.000 0.973 105 Y CA -0.828 57.273 58.100 0.001 0.000 1.162 105 Y CB 0.823 39.202 38.460 -0.136 0.000 1.147 105 Y HN -0.149 nan 8.280 nan 0.000 0.456 106 W N 1.237 122.629 121.300 0.153 0.000 2.781 106 W HA 0.735 5.249 4.660 -0.242 0.000 0.345 106 W C 0.471 177.083 176.519 0.155 0.000 1.085 106 W CA -1.229 56.181 57.345 0.108 0.000 1.198 106 W CB 1.416 30.880 29.460 0.006 0.000 1.423 106 W HN 0.673 nan 8.180 nan 0.000 0.532 107 G N -0.137 108.903 108.800 0.400 0.000 2.563 107 G HA2 0.349 4.165 3.960 -0.240 0.000 0.283 107 G HA3 0.349 4.165 3.960 -0.240 0.000 0.283 107 G C 0.203 175.324 174.900 0.367 0.000 1.309 107 G CA -0.409 44.866 45.100 0.291 0.000 1.022 107 G HN 0.417 nan 8.290 nan 0.000 0.501 108 T N 0.005 114.696 114.554 0.228 0.000 3.129 108 T HA 0.416 4.622 4.350 -0.240 0.000 0.251 108 T C 1.040 175.816 174.700 0.126 0.000 1.117 108 T CA 1.018 63.241 62.100 0.205 0.000 1.034 108 T CB -0.611 68.323 68.868 0.111 0.000 0.968 108 T HN 1.693 nan 8.240 nan 0.000 0.526 109 G N 0.894 109.686 108.800 -0.012 0.000 2.731 109 G HA2 -0.077 3.739 3.960 -0.240 0.000 0.686 109 G HA3 -0.077 3.739 3.960 -0.240 0.000 0.686 109 G C -0.325 174.427 174.900 -0.248 0.000 1.395 109 G CA -0.358 44.421 45.100 -0.535 0.000 0.870 109 G HN 0.406 nan 8.290 nan 0.000 0.591 110 T N 0.374 114.796 114.554 -0.219 0.000 2.937 110 T HA 0.545 4.751 4.350 -0.240 0.000 0.297 110 T C 0.096 174.751 174.700 -0.075 0.000 0.991 110 T CA -0.255 61.785 62.100 -0.099 0.000 0.990 110 T CB 1.024 69.869 68.868 -0.039 0.000 0.991 110 T HN 0.986 nan 8.240 nan 0.000 0.440 111 N N 3.031 121.687 118.700 -0.074 0.000 2.520 111 N HA 0.469 5.065 4.740 -0.240 0.000 0.273 111 N C -1.056 174.431 175.510 -0.039 0.000 1.155 111 N CA -0.070 52.957 53.050 -0.039 0.000 0.967 111 N CB 0.781 39.231 38.487 -0.060 0.000 1.092 111 N HN 0.374 nan 8.380 nan 0.000 0.457 112 V N 2.478 122.405 119.914 0.023 0.000 2.525 112 V HA 0.349 4.325 4.120 -0.240 0.000 0.299 112 V C -0.604 175.497 176.094 0.012 0.000 1.034 112 V CA -0.730 61.549 62.300 -0.035 0.000 0.863 112 V CB 1.714 33.440 31.823 -0.162 0.000 0.999 112 V HN 0.744 nan 8.190 nan 0.000 0.423 113 T N 4.352 118.883 114.554 -0.039 0.000 2.788 113 T HA 0.397 4.603 4.350 -0.240 0.000 0.296 113 T C -0.166 174.545 174.700 0.019 0.000 1.009 113 T CA -0.344 61.752 62.100 -0.006 0.000 0.949 113 T CB 1.311 70.124 68.868 -0.093 0.000 0.946 113 T HN 0.304 nan 8.240 nan 0.000 0.453 114 V N 3.971 123.922 119.914 0.062 0.000 2.372 114 V HA 0.584 4.560 4.120 -0.240 0.000 0.261 114 V C 0.349 176.501 176.094 0.097 0.000 1.055 114 V CA -0.023 62.312 62.300 0.058 0.000 0.930 114 V CB 0.556 32.416 31.823 0.061 0.000 1.031 114 V HN 0.933 nan 8.190 nan 0.000 0.479 115 S N 3.882 119.645 115.700 0.106 0.000 2.547 115 S HA 0.688 5.014 4.470 -0.240 0.000 0.270 115 S C 0.187 174.858 174.600 0.118 0.000 1.150 115 S CA 0.146 58.436 58.200 0.149 0.000 0.850 115 S CB 2.041 65.416 63.200 0.292 0.000 1.118 115 S HN 0.862 nan 8.310 nan 0.000 0.461 116 A N 2.014 124.888 122.820 0.090 0.000 2.415 116 A HA 0.739 4.915 4.320 -0.240 0.000 0.248 116 A C 0.915 178.535 177.584 0.061 0.000 1.299 116 A CA 0.356 52.429 52.037 0.061 0.000 0.899 116 A CB -0.805 18.216 19.000 0.034 0.000 0.997 116 A HN 1.256 nan 8.150 nan 0.000 0.506 117 A N -0.078 122.802 122.820 0.101 0.000 2.296 117 A HA 0.569 4.745 4.320 -0.240 0.000 0.264 117 A C 0.495 178.145 177.584 0.109 0.000 1.097 117 A CA -0.138 51.930 52.037 0.053 0.000 0.811 117 A CB 0.117 19.076 19.000 -0.068 0.000 1.072 117 A HN 0.373 nan 8.150 nan 0.000 0.495 118 S N 0.824 116.560 115.700 0.060 0.000 2.430 118 S HA 0.349 4.675 4.470 -0.240 0.000 0.289 118 S C 0.085 174.804 174.600 0.198 0.000 1.143 118 S CA -0.352 57.906 58.200 0.097 0.000 1.067 118 S CB 0.632 63.860 63.200 0.046 0.000 0.964 118 S HN 0.685 nan 8.310 nan 0.000 0.485 119 T N 3.719 118.404 114.554 0.218 0.000 2.888 119 T HA 0.319 4.525 4.350 -0.240 0.000 0.301 119 T C 0.617 175.454 174.700 0.228 0.000 1.001 119 T CA -0.009 62.252 62.100 0.268 0.000 1.147 119 T CB 0.285 69.250 68.868 0.163 0.000 0.931 119 T HN 0.694 nan 8.240 nan 0.000 0.541 120 T N 0.366 115.095 114.554 0.291 0.000 2.916 120 T HA 0.693 4.899 4.350 -0.240 0.000 0.298 120 T C -0.096 174.720 174.700 0.192 0.000 1.031 120 T CA -0.835 61.388 62.100 0.205 0.000 0.993 120 T CB 1.377 70.343 68.868 0.162 0.000 1.045 120 T HN 0.723 nan 8.240 nan 0.000 0.454 121 A N 4.762 127.662 122.820 0.134 0.000 2.366 121 A HA 0.707 4.883 4.320 -0.240 0.000 0.250 121 A C -2.296 175.283 177.584 -0.009 0.000 1.099 121 A CA -1.300 50.780 52.037 0.071 0.000 0.794 121 A CB -0.264 18.777 19.000 0.069 0.000 1.056 121 A HN 0.790 nan 8.150 nan 0.000 0.499 122 P HA 0.302 nan 4.420 nan 0.000 0.304 122 P C -0.783 176.478 177.300 -0.064 0.000 1.360 122 P CA -0.306 62.779 63.100 -0.024 0.000 0.869 122 P CB 1.449 33.091 31.700 -0.096 0.000 0.988 123 S N 1.759 117.431 115.700 -0.046 0.000 2.564 123 S HA 0.290 4.616 4.470 -0.240 0.000 0.278 123 S C 0.152 174.498 174.600 -0.424 0.000 1.333 123 S CA -0.373 57.691 58.200 -0.227 0.000 1.048 123 S CB 0.730 63.895 63.200 -0.058 0.000 0.900 123 S HN 0.447 nan 8.310 nan 0.000 0.505 124 V N 4.417 123.885 119.914 -0.744 0.000 2.588 124 V HA 0.729 4.705 4.120 -0.240 0.000 0.304 124 V C -1.787 173.759 176.094 -0.914 0.000 1.042 124 V CA -0.676 61.265 62.300 -0.599 0.000 0.877 124 V CB 0.968 32.606 31.823 -0.309 0.000 0.996 124 V HN 0.784 nan 8.190 nan 0.000 0.425 125 F N 7.024 126.987 119.950 0.022 0.000 2.576 125 F HA 0.679 5.062 4.527 -0.240 0.000 0.313 125 F C -2.275 173.547 175.800 0.036 0.000 1.078 125 F CA -2.284 55.732 58.000 0.028 0.000 0.921 125 F CB 2.365 41.383 39.000 0.030 0.000 1.232 125 F HN 0.342 nan 8.300 nan 0.000 0.459 126 P HA 0.221 nan 4.420 nan 0.000 0.279 126 P C -0.984 176.400 177.300 0.141 0.000 1.239 126 P CA -0.143 63.047 63.100 0.151 0.000 0.789 126 P CB 1.462 33.243 31.700 0.135 0.000 0.933 127 L N 3.556 124.847 121.223 0.113 0.000 2.360 127 L HA 0.350 4.546 4.340 -0.240 0.000 0.265 127 L C -0.144 176.744 176.870 0.030 0.000 1.066 127 L CA -0.812 54.072 54.840 0.075 0.000 0.929 127 L CB 1.139 43.241 42.059 0.071 0.000 1.306 127 L HN 0.087 nan 8.230 nan 0.000 0.434 128 V N 3.077 123.020 119.914 0.048 0.000 2.459 128 V HA 0.422 4.398 4.120 -0.240 0.000 0.295 128 V C -1.643 174.486 176.094 0.057 0.000 1.029 128 V CA -1.549 60.781 62.300 0.050 0.000 0.874 128 V CB 1.697 33.592 31.823 0.119 0.000 0.985 128 V HN 0.505 nan 8.190 nan 0.000 0.438 129 P HA 0.057 nan 4.420 nan 0.000 0.271 129 P C 0.790 178.127 177.300 0.062 0.000 1.228 129 P CA 0.163 63.295 63.100 0.053 0.000 0.797 129 P CB 0.470 32.205 31.700 0.058 0.000 0.914 130 G N -0.326 108.502 108.800 0.046 0.000 3.562 130 G HA2 0.228 4.044 3.960 -0.240 0.000 0.279 130 G HA3 0.228 4.044 3.960 -0.240 0.000 0.279 130 G C 0.816 175.742 174.900 0.043 0.000 1.314 130 G CA 0.717 45.842 45.100 0.041 0.000 1.189 130 G HN 0.571 nan 8.290 nan 0.000 0.562 131 S N -0.495 115.239 115.700 0.057 0.000 3.953 131 S HA -0.428 3.898 4.470 -0.240 0.000 0.305 131 S C 2.506 177.131 174.600 0.043 0.000 1.776 131 S CA 2.209 60.441 58.200 0.053 0.000 4.019 131 S CB -1.600 61.625 63.200 0.042 0.000 0.665 131 S HN 1.585 nan 8.310 nan 0.000 0.461 132 A N 0.555 123.394 122.820 0.032 0.000 1.915 132 A HA -0.069 4.107 4.320 -0.240 0.000 0.220 132 A C 1.418 179.018 177.584 0.027 0.000 1.198 132 A CA 2.587 54.639 52.037 0.025 0.000 0.647 132 A CB -1.412 17.600 19.000 0.020 0.000 0.825 132 A HN 1.090 nan 8.150 nan 0.000 0.456 133 T N 1.378 115.949 114.554 0.029 0.000 3.058 133 T HA 0.381 4.587 4.350 -0.240 0.000 0.249 133 T C 0.150 174.873 174.700 0.037 0.000 0.949 133 T CA 0.644 62.761 62.100 0.028 0.000 1.204 133 T CB -0.270 68.613 68.868 0.024 0.000 0.963 133 T HN 0.598 nan 8.240 nan 0.000 0.634 134 A N 2.568 125.408 122.820 0.033 0.000 3.047 134 A HA 0.663 4.839 4.320 -0.240 0.000 0.337 134 A C 1.409 179.012 177.584 0.030 0.000 1.143 134 A CA -0.694 51.366 52.037 0.038 0.000 0.905 134 A CB -0.048 18.972 19.000 0.034 0.000 1.088 134 A HN 0.780 nan 8.150 nan 0.000 0.488 135 A N 0.696 123.534 122.820 0.030 0.000 2.263 135 A HA 0.402 4.578 4.320 -0.240 0.000 0.205 135 A C 1.682 179.279 177.584 0.023 0.000 1.226 135 A CA 1.466 53.515 52.037 0.021 0.000 0.810 135 A CB -1.235 17.773 19.000 0.013 0.000 0.784 135 A HN 2.514 nan 8.150 nan 0.000 0.486 136 A N -0.741 122.097 122.820 0.029 0.000 5.295 136 A HA -0.368 3.808 4.320 -0.240 0.000 0.313 136 A C 2.213 179.816 177.584 0.032 0.000 1.912 136 A CA 2.943 54.997 52.037 0.028 0.000 0.714 136 A CB -2.240 16.771 19.000 0.018 0.000 1.319 136 A HN 1.942 nan 8.150 nan 0.000 0.375 137 S N -0.127 115.586 115.700 0.023 0.000 2.461 137 S HA 0.218 4.544 4.470 -0.240 0.000 0.249 137 S C 0.828 175.442 174.600 0.023 0.000 1.012 137 S CA 2.101 60.315 58.200 0.022 0.000 0.982 137 S CB -0.876 62.333 63.200 0.013 0.000 0.764 137 S HN 2.489 nan 8.310 nan 0.000 0.506 138 A N 0.334 123.166 122.820 0.021 0.000 2.381 138 A HA 0.730 4.906 4.320 -0.240 0.000 0.299 138 A C -0.779 176.812 177.584 0.012 0.000 1.049 138 A CA -0.641 51.402 52.037 0.010 0.000 0.715 138 A CB 1.920 20.917 19.000 -0.006 0.000 1.222 138 A HN 0.351 nan 8.150 nan 0.000 0.428 139 V N 1.129 121.046 119.914 0.006 0.000 2.962 139 V HA 0.756 4.732 4.120 -0.240 0.000 0.313 139 V C -0.157 175.872 176.094 -0.108 0.000 1.099 139 V CA -0.526 61.768 62.300 -0.009 0.000 0.971 139 V CB 2.546 34.420 31.823 0.086 0.000 1.028 139 V HN 0.919 nan 8.190 nan 0.000 0.430 140 T N 4.844 119.314 114.554 -0.139 0.000 2.848 140 T HA 0.674 4.880 4.350 -0.240 0.000 0.285 140 T C -1.031 173.505 174.700 -0.274 0.000 0.995 140 T CA -0.432 61.541 62.100 -0.212 0.000 0.970 140 T CB 1.232 70.013 68.868 -0.145 0.000 0.976 140 T HN 0.212 nan 8.240 nan 0.000 0.441 141 L N 2.012 122.994 121.223 -0.401 0.000 2.313 141 L HA 0.925 5.121 4.340 -0.240 0.000 0.268 141 L C 0.748 177.465 176.870 -0.254 0.000 1.010 141 L CA -0.466 54.139 54.840 -0.392 0.000 0.814 141 L CB 1.493 43.181 42.059 -0.618 0.000 1.304 141 L HN 0.861 nan 8.230 nan 0.000 0.441 142 G N -0.771 108.000 108.800 -0.049 0.000 2.798 142 G HA2 0.569 4.385 3.960 -0.240 0.000 0.286 142 G HA3 0.569 4.385 3.960 -0.240 0.000 0.286 142 G C -1.855 173.228 174.900 0.304 0.000 1.389 142 G CA -0.340 44.831 45.100 0.119 0.000 0.894 142 G HN 0.590 nan 8.290 nan 0.000 0.488 143 c N 0.961 119.741 118.600 0.299 0.000 2.620 143 c HA 0.555 4.981 4.570 -0.240 0.000 0.356 143 c C -0.838 173.338 174.090 0.143 0.000 1.082 143 c CA -0.835 55.607 56.329 0.189 0.000 1.293 143 c CB 0.114 42.669 42.510 0.075 0.000 1.836 143 c HN 0.713 nan 8.230 nan 0.000 0.453 144 L N 7.309 128.618 121.223 0.144 0.000 2.264 144 L HA 0.716 4.912 4.340 -0.240 0.000 0.289 144 L C -0.860 176.099 176.870 0.149 0.000 1.044 144 L CA 0.241 55.180 54.840 0.166 0.000 0.807 144 L CB 1.411 43.596 42.059 0.211 0.000 1.192 144 L HN 0.479 nan 8.230 nan 0.000 0.425 145 V N 6.622 126.621 119.914 0.141 0.000 2.357 145 V HA 0.512 4.488 4.120 -0.240 0.000 0.284 145 V C -0.078 176.155 176.094 0.233 0.000 1.018 145 V CA -0.622 61.760 62.300 0.138 0.000 0.841 145 V CB 1.643 33.535 31.823 0.114 0.000 0.991 145 V HN 0.882 nan 8.190 nan 0.000 0.437 146 K N 2.396 122.927 120.400 0.218 0.000 2.495 146 K HA 0.809 4.985 4.320 -0.240 0.000 0.268 146 K C 0.401 177.095 176.600 0.157 0.000 1.008 146 K CA -0.375 56.021 56.287 0.182 0.000 0.882 146 K CB 2.027 34.629 32.500 0.170 0.000 1.443 146 K HN 1.019 nan 8.250 nan 0.000 0.447 147 G N 0.562 109.400 108.800 0.063 0.000 2.176 147 G HA2 -0.267 3.549 3.960 -0.240 0.000 0.252 147 G HA3 -0.267 3.549 3.960 -0.240 0.000 0.252 147 G C -0.631 174.330 174.900 0.101 0.000 1.024 147 G CA 0.907 46.045 45.100 0.064 0.000 0.755 147 G HN 0.761 nan 8.290 nan 0.000 0.507 148 Y N -2.684 117.653 120.300 0.061 0.000 2.457 148 Y HA 0.812 5.218 4.550 -0.240 0.000 0.333 148 Y C 0.633 176.629 175.900 0.160 0.000 1.119 148 Y CA -2.274 55.794 58.100 -0.053 0.000 1.143 148 Y CB 1.220 39.459 38.460 -0.368 0.000 1.230 148 Y HN 0.084 nan 8.280 nan 0.000 0.469 149 F N 1.874 121.952 119.950 0.213 0.000 2.577 149 F HA 0.522 4.905 4.527 -0.239 0.000 0.276 149 F C -1.954 173.992 175.800 0.245 0.000 1.032 149 F CA -0.940 57.203 58.000 0.239 0.000 1.297 149 F CB -0.572 38.537 39.000 0.182 0.000 1.061 149 F HN 0.410 nan 8.300 nan 0.000 0.680 150 P HA 0.024 nan 4.420 nan 0.000 0.323 150 P C -0.892 176.110 177.300 -0.496 0.000 1.374 150 P CA 0.475 63.138 63.100 -0.729 0.000 0.798 150 P CB 0.262 31.732 31.700 -0.384 0.000 1.763 151 E N -0.079 119.868 120.200 -0.423 0.000 2.287 151 E HA 0.547 4.753 4.350 -0.240 0.000 0.274 151 E C -2.672 173.815 176.600 -0.188 0.000 0.896 151 E CA -1.009 55.197 56.400 -0.322 0.000 0.788 151 E CB 2.440 31.819 29.700 -0.534 0.000 1.244 151 E HN 0.273 nan 8.360 nan 0.000 0.408 152 P HA 0.021 nan 4.420 nan 0.000 0.434 152 P C -2.234 174.986 177.300 -0.134 0.000 1.237 152 P CA -0.417 62.621 63.100 -0.103 0.000 1.629 152 P CB 0.848 32.484 31.700 -0.106 0.000 3.713 153 V N -3.602 116.214 119.914 -0.163 0.000 2.915 153 V HA 0.692 4.668 4.120 -0.240 0.000 0.273 153 V C -1.367 174.641 176.094 -0.143 0.000 1.538 153 V CA -0.371 61.787 62.300 -0.237 0.000 0.946 153 V CB 1.730 33.210 31.823 -0.572 0.000 1.183 153 V HN 0.469 nan 8.190 nan 0.000 0.446 154 T N 4.153 118.632 114.554 -0.126 0.000 2.772 154 T HA 0.705 4.911 4.350 -0.240 0.000 0.288 154 T C -0.261 174.375 174.700 -0.106 0.000 0.994 154 T CA -0.433 61.613 62.100 -0.090 0.000 0.951 154 T CB 1.428 70.250 68.868 -0.076 0.000 0.933 154 T HN 0.886 nan 8.240 nan 0.000 0.447 155 V N 2.709 122.573 119.914 -0.083 0.000 2.483 155 V HA 0.920 4.896 4.120 -0.240 0.000 0.295 155 V C 0.124 176.148 176.094 -0.117 0.000 1.035 155 V CA -0.709 61.516 62.300 -0.127 0.000 0.896 155 V CB 1.324 33.105 31.823 -0.070 0.000 0.986 155 V HN 1.072 nan 8.190 nan 0.000 0.447 156 A N 3.542 126.215 122.820 -0.246 0.000 2.566 156 A HA 0.894 5.070 4.320 -0.240 0.000 0.292 156 A C -2.213 175.120 177.584 -0.418 0.000 1.112 156 A CA -0.645 51.291 52.037 -0.170 0.000 0.707 156 A CB 1.447 20.398 19.000 -0.082 0.000 1.302 156 A HN 0.757 nan 8.150 nan 0.000 0.409 157 W N 0.642 121.936 121.300 -0.010 0.000 2.600 157 W HA 0.532 5.048 4.660 -0.241 0.000 0.325 157 W C 0.047 176.567 176.519 0.001 0.000 1.034 157 W CA 0.027 57.367 57.345 -0.009 0.000 1.226 157 W CB 1.220 30.671 29.460 -0.015 0.000 1.379 157 W HN 0.834 nan 8.180 nan 0.000 0.466 158 N N 2.215 121.009 118.700 0.157 0.000 2.721 158 N HA -0.261 4.335 4.740 -0.240 0.000 0.249 158 N C -0.144 175.405 175.510 0.065 0.000 1.072 158 N CA 1.600 54.717 53.050 0.112 0.000 0.710 158 N CB -1.258 37.317 38.487 0.145 0.000 0.993 158 N HN 0.613 nan 8.380 nan 0.000 0.547 159 E N -2.389 117.824 120.200 0.022 0.000 2.586 159 E HA -0.201 4.005 4.350 -0.240 0.000 0.259 159 E C 1.193 177.809 176.600 0.027 0.000 1.107 159 E CA 1.993 58.396 56.400 0.005 0.000 0.754 159 E CB -1.456 28.247 29.700 0.004 0.000 1.335 159 E HN 0.870 nan 8.360 nan 0.000 0.411 160 G N -2.139 106.695 108.800 0.056 0.000 2.241 160 G HA2 -0.345 3.472 3.960 -0.240 0.000 0.244 160 G HA3 -0.345 3.472 3.960 -0.240 0.000 0.244 160 G C 1.256 176.200 174.900 0.074 0.000 0.998 160 G CA 0.938 46.078 45.100 0.067 0.000 0.621 160 G HN 1.068 nan 8.290 nan 0.000 0.519 161 A N -0.000 122.863 122.820 0.073 0.000 1.873 161 A HA 0.229 4.405 4.320 -0.240 0.000 0.218 161 A C 1.527 179.156 177.584 0.076 0.000 1.193 161 A CA 1.680 53.758 52.037 0.067 0.000 0.629 161 A CB -0.207 18.834 19.000 0.067 0.000 0.826 161 A HN 1.279 nan 8.150 nan 0.000 0.447 162 L N 1.383 122.672 121.223 0.110 0.000 2.282 162 L HA 0.325 4.521 4.340 -0.240 0.000 0.287 162 L C 0.325 177.262 176.870 0.111 0.000 1.075 162 L CA 0.255 55.155 54.840 0.099 0.000 0.839 162 L CB 1.019 43.152 42.059 0.123 0.000 1.219 162 L HN 0.393 nan 8.230 nan 0.000 0.434 163 S N 0.484 116.223 115.700 0.064 0.000 2.952 163 S HA 0.157 4.483 4.470 -0.240 0.000 0.251 163 S C 0.071 174.685 174.600 0.023 0.000 1.021 163 S CA -0.481 57.756 58.200 0.063 0.000 1.067 163 S CB 0.496 63.736 63.200 0.068 0.000 1.002 163 S HN 0.481 nan 8.310 nan 0.000 0.574 164 S N 0.633 116.329 115.700 -0.006 0.000 2.478 164 S HA 0.631 4.957 4.470 -0.240 0.000 0.312 164 S C 0.890 175.455 174.600 -0.059 0.000 1.094 164 S CA 0.486 58.673 58.200 -0.022 0.000 1.081 164 S CB 0.699 63.891 63.200 -0.013 0.000 1.007 164 S HN 1.549 nan 8.310 nan 0.000 0.475 165 G N 2.656 111.421 108.800 -0.059 0.000 2.157 165 G HA2 -0.201 3.615 3.960 -0.240 0.000 0.239 165 G HA3 -0.201 3.615 3.960 -0.240 0.000 0.239 165 G C -0.030 174.797 174.900 -0.121 0.000 0.982 165 G CA -0.013 45.035 45.100 -0.087 0.000 0.650 165 G HN 1.011 nan 8.290 nan 0.000 0.527 166 V N 1.336 121.193 119.914 -0.094 0.000 2.439 166 V HA 0.500 4.476 4.120 -0.240 0.000 0.271 166 V C 0.592 176.670 176.094 -0.027 0.000 1.040 166 V CA 0.283 62.532 62.300 -0.086 0.000 1.002 166 V CB 1.202 33.031 31.823 0.010 0.000 1.000 166 V HN 0.309 nan 8.190 nan 0.000 0.477 167 L N 5.772 126.976 121.223 -0.031 0.000 2.388 167 L HA 0.402 4.599 4.340 -0.240 0.000 0.267 167 L C 0.444 177.341 176.870 0.045 0.000 0.995 167 L CA 0.095 54.937 54.840 0.004 0.000 0.864 167 L CB 1.724 43.772 42.059 -0.017 0.000 1.216 167 L HN 0.594 nan 8.230 nan 0.000 0.430 168 T N 1.293 115.891 114.554 0.073 0.000 2.824 168 T HA 0.562 4.768 4.350 -0.240 0.000 0.277 168 T C -0.340 174.407 174.700 0.079 0.000 0.975 168 T CA -0.377 61.783 62.100 0.099 0.000 0.966 168 T CB 1.949 70.880 68.868 0.105 0.000 1.054 168 T HN 0.141 nan 8.240 nan 0.000 0.533 169 V N 1.857 121.826 119.914 0.091 0.000 2.569 169 V HA 0.345 4.321 4.120 -0.240 0.000 0.301 169 V C 0.180 176.333 176.094 0.098 0.000 1.044 169 V CA -1.061 61.288 62.300 0.082 0.000 0.874 169 V CB 2.005 33.873 31.823 0.076 0.000 1.002 169 V HN 1.159 nan 8.190 nan 0.000 0.424 170 S N 4.430 120.183 115.700 0.089 0.000 2.553 170 S HA 0.324 4.650 4.470 -0.240 0.000 0.293 170 S C 0.425 175.104 174.600 0.131 0.000 1.296 170 S CA 0.272 58.535 58.200 0.105 0.000 1.046 170 S CB 0.605 63.857 63.200 0.086 0.000 0.810 170 S HN 1.595 nan 8.310 nan 0.000 0.505 171 A N 2.050 124.980 122.820 0.183 0.000 2.386 171 A HA 0.627 4.803 4.320 -0.240 0.000 0.248 171 A C 0.448 178.124 177.584 0.152 0.000 1.082 171 A CA -0.118 52.067 52.037 0.247 0.000 0.789 171 A CB -0.036 19.226 19.000 0.436 0.000 1.025 171 A HN 2.111 nan 8.150 nan 0.000 0.490 172 V N -0.004 119.934 119.914 0.041 0.000 3.114 172 V HA 0.733 4.709 4.120 -0.240 0.000 0.308 172 V C -0.736 175.143 176.094 -0.358 0.000 1.168 172 V CA -0.958 61.277 62.300 -0.108 0.000 1.015 172 V CB 1.462 33.248 31.823 -0.060 0.000 1.050 172 V HN 0.820 nan 8.190 nan 0.000 0.433 173 L N 2.327 123.309 121.223 -0.401 0.000 2.325 173 L HA 0.672 4.868 4.340 -0.240 0.000 0.279 173 L C -0.225 176.496 176.870 -0.249 0.000 1.054 173 L CA -0.264 54.289 54.840 -0.478 0.000 0.804 173 L CB 1.671 43.473 42.059 -0.428 0.000 1.200 173 L HN 0.926 nan 8.230 nan 0.000 0.436 174 Q N 1.648 121.319 119.800 -0.215 0.000 2.337 174 Q HA 0.254 4.450 4.340 -0.240 0.000 0.260 174 Q C 0.364 176.294 176.000 -0.117 0.000 0.982 174 Q CA 0.457 56.181 55.803 -0.131 0.000 0.734 174 Q CB 1.243 29.920 28.738 -0.102 0.000 1.272 174 Q HN 0.864 nan 8.270 nan 0.000 0.461 175 S N 2.128 117.768 115.700 -0.100 0.000 1.637 175 S HA -0.272 4.054 4.470 -0.240 0.000 0.232 175 S C 0.832 175.365 174.600 -0.112 0.000 0.808 175 S CA 1.530 59.677 58.200 -0.088 0.000 1.437 175 S CB -1.836 61.320 63.200 -0.073 0.000 1.838 175 S HN 1.396 nan 8.310 nan 0.000 0.525 176 G N 0.983 109.700 108.800 -0.138 0.000 4.791 176 G HA2 0.490 4.306 3.960 -0.240 0.000 0.219 176 G HA3 0.490 4.306 3.960 -0.240 0.000 0.219 176 G C -0.658 174.119 174.900 -0.205 0.000 0.699 176 G CA 0.080 45.069 45.100 -0.187 0.000 1.017 176 G HN 0.886 nan 8.290 nan 0.000 0.670 177 L N -0.103 121.042 121.223 -0.129 0.000 2.415 177 L HA 0.658 4.854 4.340 -0.240 0.000 0.256 177 L C -0.876 175.931 176.870 -0.104 0.000 1.010 177 L CA -1.346 53.496 54.840 0.003 0.000 0.826 177 L CB 1.854 43.910 42.059 -0.005 0.000 1.405 177 L HN 0.040 nan 8.230 nan 0.000 0.410 178 Y N -0.202 119.925 120.300 -0.287 0.000 2.335 178 Y HA 0.682 5.088 4.550 -0.240 0.000 0.323 178 Y C 0.339 175.810 175.900 -0.715 0.000 1.224 178 Y CA -0.380 57.359 58.100 -0.603 0.000 1.241 178 Y CB 1.928 39.793 38.460 -0.991 0.000 1.235 178 Y HN 0.407 nan 8.280 nan 0.000 0.492 179 T N 3.686 118.086 114.554 -0.257 0.000 2.900 179 T HA 0.712 4.918 4.350 -0.240 0.000 0.303 179 T C -1.518 173.247 174.700 0.108 0.000 1.142 179 T CA -0.739 61.333 62.100 -0.047 0.000 1.007 179 T CB 1.709 70.568 68.868 -0.016 0.000 1.156 179 T HN 0.636 nan 8.240 nan 0.000 0.490 180 L N 1.117 122.456 121.223 0.193 0.000 2.999 180 L HA 0.835 5.031 4.340 -0.240 0.000 0.274 180 L C -1.803 175.165 176.870 0.163 0.000 1.044 180 L CA -0.584 54.372 54.840 0.194 0.000 0.943 180 L CB 1.885 44.112 42.059 0.281 0.000 1.522 180 L HN 0.867 nan 8.230 nan 0.000 0.400 181 S N 0.587 116.370 115.700 0.139 0.000 2.535 181 S HA 0.606 4.932 4.470 -0.240 0.000 0.272 181 S C -1.373 173.311 174.600 0.140 0.000 1.149 181 S CA -0.453 57.827 58.200 0.133 0.000 0.888 181 S CB 1.726 64.995 63.200 0.115 0.000 1.110 181 S HN 0.800 nan 8.310 nan 0.000 0.463 182 S N 1.302 117.114 115.700 0.185 0.000 2.501 182 S HA 0.733 5.059 4.470 -0.240 0.000 0.301 182 S C -1.170 173.578 174.600 0.246 0.000 1.096 182 S CA -0.616 57.736 58.200 0.253 0.000 1.063 182 S CB 0.413 63.847 63.200 0.391 0.000 1.042 182 S HN 0.750 nan 8.310 nan 0.000 0.494 183 N N 1.445 120.207 118.700 0.104 0.000 2.352 183 N HA 0.488 5.084 4.740 -0.240 0.000 0.291 183 N C -1.527 173.830 175.510 -0.254 0.000 1.040 183 N CA -0.438 52.575 53.050 -0.062 0.000 0.864 183 N CB 2.123 40.581 38.487 -0.047 0.000 1.440 183 N HN 0.403 nan 8.380 nan 0.000 0.483 184 T N 0.779 115.009 114.554 -0.540 0.000 2.856 184 T HA 0.550 4.756 4.350 -0.240 0.000 0.283 184 T C -0.463 173.962 174.700 -0.459 0.000 1.008 184 T CA -0.416 61.286 62.100 -0.663 0.000 0.997 184 T CB 1.322 69.419 68.868 -1.285 0.000 0.992 184 T HN 0.229 nan 8.240 nan 0.000 0.454 185 T N 2.826 117.191 114.554 -0.315 0.000 2.779 185 T HA 0.673 4.879 4.350 -0.240 0.000 0.280 185 T C -0.125 174.464 174.700 -0.185 0.000 0.987 185 T CA -0.622 61.346 62.100 -0.220 0.000 0.966 185 T CB 0.916 69.701 68.868 -0.139 0.000 0.933 185 T HN 0.604 nan 8.240 nan 0.000 0.442 186 V N 0.205 120.026 119.914 -0.154 0.000 3.130 186 V HA 1.005 4.981 4.120 -0.240 0.000 0.310 186 V C -0.122 175.972 176.094 0.001 0.000 1.158 186 V CA -1.684 60.571 62.300 -0.075 0.000 1.029 186 V CB 1.408 33.191 31.823 -0.066 0.000 1.057 186 V HN 0.979 nan 8.190 nan 0.000 0.436 187 A N 1.477 124.319 122.820 0.037 0.000 2.425 187 A HA 0.530 4.706 4.320 -0.240 0.000 0.249 187 A C 1.492 179.142 177.584 0.109 0.000 1.084 187 A CA 0.321 52.392 52.037 0.056 0.000 0.781 187 A CB 0.585 19.609 19.000 0.041 0.000 1.019 187 A HN 2.079 nan 8.150 nan 0.000 0.490 188 S N 2.075 117.833 115.700 0.096 0.000 2.469 188 S HA -0.078 4.248 4.470 -0.240 0.000 0.238 188 S C 1.667 176.308 174.600 0.068 0.000 0.998 188 S CA 1.358 59.625 58.200 0.112 0.000 0.957 188 S CB -0.585 62.658 63.200 0.073 0.000 0.764 188 S HN 1.137 nan 8.310 nan 0.000 0.514 189 G N 1.331 110.162 108.800 0.052 0.000 2.414 189 G HA2 -0.105 3.711 3.960 -0.240 0.000 0.215 189 G HA3 -0.105 3.711 3.960 -0.240 0.000 0.215 189 G C 1.470 176.381 174.900 0.019 0.000 1.188 189 G CA 1.197 46.311 45.100 0.023 0.000 0.783 189 G HN 0.538 nan 8.290 nan 0.000 0.537 190 T N -0.097 114.496 114.554 0.064 0.000 2.881 190 T HA -0.106 4.101 4.350 -0.240 0.000 0.270 190 T C 1.696 176.493 174.700 0.161 0.000 1.068 190 T CA 1.286 63.445 62.100 0.098 0.000 1.131 190 T CB -0.157 68.787 68.868 0.126 0.000 0.871 190 T HN 0.660 nan 8.240 nan 0.000 0.479 191 W N 1.416 122.717 121.300 0.002 0.000 2.735 191 W HA 0.162 4.679 4.660 -0.240 0.000 0.264 191 W C -1.986 174.542 176.519 0.015 0.000 1.233 191 W CA -0.164 57.187 57.345 0.009 0.000 1.408 191 W CB -1.034 28.426 29.460 -0.001 0.000 1.038 191 W HN 0.162 nan 8.180 nan 0.000 0.603 192 P HA -0.210 nan 4.420 nan 0.000 0.216 192 P C 2.097 179.118 177.300 -0.466 0.000 1.153 192 P CA 3.322 65.947 63.100 -0.793 0.000 0.858 192 P CB -0.080 31.366 31.700 -0.424 0.000 0.789 193 S N 0.121 115.665 115.700 -0.260 0.000 2.326 193 S HA 0.118 4.444 4.470 -0.240 0.000 0.177 193 S C 1.176 175.724 174.600 -0.087 0.000 1.249 193 S CA 0.270 58.389 58.200 -0.136 0.000 1.797 193 S CB -1.512 61.646 63.200 -0.070 0.000 0.744 193 S HN 0.211 nan 8.310 nan 0.000 0.375 194 A N 1.834 124.647 122.820 -0.011 0.000 2.632 194 A HA 0.370 4.546 4.320 -0.240 0.000 0.229 194 A C 0.629 178.281 177.584 0.113 0.000 1.047 194 A CA 0.430 52.499 52.037 0.053 0.000 0.754 194 A CB -0.687 18.361 19.000 0.081 0.000 0.969 194 A HN 1.316 nan 8.150 nan 0.000 0.509 195 S N 0.746 116.531 115.700 0.142 0.000 2.451 195 S HA 0.613 4.939 4.470 -0.240 0.000 0.301 195 S C -0.306 174.453 174.600 0.264 0.000 1.116 195 S CA -0.143 58.192 58.200 0.226 0.000 1.093 195 S CB 1.071 64.363 63.200 0.153 0.000 1.017 195 S HN 1.845 nan 8.310 nan 0.000 0.482 196 V N 0.496 120.633 119.914 0.372 0.000 2.547 196 V HA 0.941 4.917 4.120 -0.240 0.000 0.299 196 V C 0.050 176.335 176.094 0.319 0.000 1.040 196 V CA -0.311 62.189 62.300 0.334 0.000 0.913 196 V CB 0.844 32.854 31.823 0.311 0.000 0.992 196 V HN 1.144 nan 8.190 nan 0.000 0.449 197 T N 1.170 115.874 114.554 0.250 0.000 2.912 197 T HA 0.566 4.772 4.350 -0.240 0.000 0.299 197 T C -0.305 174.239 174.700 -0.259 0.000 1.052 197 T CA -0.475 61.654 62.100 0.048 0.000 0.996 197 T CB 1.087 69.962 68.868 0.011 0.000 1.070 197 T HN 1.468 nan 8.240 nan 0.000 0.465 198 c N 2.203 120.432 118.600 -0.618 0.000 2.255 198 c HA 0.871 5.297 4.570 -0.240 0.000 0.326 198 c C 0.842 174.593 174.090 -0.564 0.000 1.258 198 c CA -1.246 54.415 56.329 -1.114 0.000 1.676 198 c CB -1.027 40.596 42.510 -1.478 0.000 2.314 198 c HN 1.152 nan 8.230 nan 0.000 0.509 199 L N 3.836 124.781 121.223 -0.463 0.000 2.278 199 L HA 0.760 4.956 4.340 -0.240 0.000 0.287 199 L C 0.011 176.727 176.870 -0.256 0.000 1.072 199 L CA -0.148 54.529 54.840 -0.272 0.000 0.819 199 L CB 0.125 42.072 42.059 -0.186 0.000 1.176 199 L HN 0.824 nan 8.230 nan 0.000 0.435 200 V N 3.256 123.043 119.914 -0.212 0.000 2.398 200 V HA 0.833 4.809 4.120 -0.240 0.000 0.286 200 V C 0.644 176.654 176.094 -0.139 0.000 1.026 200 V CA -0.357 61.832 62.300 -0.184 0.000 0.868 200 V CB 1.158 32.870 31.823 -0.185 0.000 0.982 200 V HN 1.284 nan 8.190 nan 0.000 0.443 201 A N 3.548 126.292 122.820 -0.128 0.000 2.343 201 A HA 0.688 4.864 4.320 -0.240 0.000 0.316 201 A C -0.653 176.887 177.584 -0.074 0.000 1.104 201 A CA -0.497 51.483 52.037 -0.094 0.000 0.768 201 A CB 0.830 19.775 19.000 -0.091 0.000 1.213 201 A HN 0.977 nan 8.150 nan 0.000 0.456 202 H N 4.302 123.265 119.070 -0.178 0.000 2.854 202 H HA 0.260 4.672 4.556 -0.240 0.000 0.275 202 H C -2.302 172.940 175.328 -0.143 0.000 1.198 202 H CA -1.886 54.039 56.048 -0.204 0.000 1.489 202 H CB 1.570 31.209 29.762 -0.205 0.000 1.519 202 H HN 0.398 nan 8.280 nan 0.000 0.503 203 P HA -0.280 nan 4.420 nan 0.000 0.209 203 P C 1.205 178.310 177.300 -0.325 0.000 1.080 203 P CA 1.482 64.412 63.100 -0.283 0.000 0.971 203 P CB 0.438 31.991 31.700 -0.245 0.000 0.768 204 K N -0.606 119.531 120.400 -0.439 0.000 2.360 204 K HA -0.055 4.121 4.320 -0.240 0.000 0.201 204 K C 2.065 178.520 176.600 -0.241 0.000 1.046 204 K CA 1.553 57.651 56.287 -0.315 0.000 0.945 204 K CB -1.132 31.196 32.500 -0.288 0.000 0.750 204 K HN 0.253 nan 8.250 nan 0.000 0.464 205 S N -1.102 114.417 115.700 -0.301 0.000 2.517 205 S HA 0.064 4.390 4.470 -0.240 0.000 0.214 205 S C 0.338 174.912 174.600 -0.044 0.000 0.991 205 S CA 0.139 58.313 58.200 -0.044 0.000 0.906 205 S CB -0.057 63.284 63.200 0.236 0.000 0.789 205 S HN 0.099 nan 8.310 nan 0.000 0.513 206 S N 1.022 116.657 115.700 -0.107 0.000 3.706 206 S HA -0.112 4.214 4.470 -0.240 0.000 0.363 206 S C -0.256 174.321 174.600 -0.040 0.000 0.999 206 S CA 0.913 59.067 58.200 -0.075 0.000 1.143 206 S CB -1.989 61.175 63.200 -0.059 0.000 0.902 206 S HN 0.789 nan 8.310 nan 0.000 0.476 207 T N 1.836 116.378 114.554 -0.021 0.000 2.786 207 T HA 0.659 4.865 4.350 -0.240 0.000 0.283 207 T C -0.010 174.672 174.700 -0.031 0.000 0.992 207 T CA 0.134 62.227 62.100 -0.010 0.000 0.954 207 T CB 1.751 70.631 68.868 0.021 0.000 0.934 207 T HN 0.508 nan 8.240 nan 0.000 0.440 208 A N 2.699 125.492 122.820 -0.046 0.000 2.664 208 A HA 0.778 4.954 4.320 -0.240 0.000 0.338 208 A C 0.409 177.952 177.584 -0.069 0.000 1.280 208 A CA -0.739 51.260 52.037 -0.062 0.000 0.809 208 A CB -0.049 18.916 19.000 -0.058 0.000 1.114 208 A HN 0.991 nan 8.150 nan 0.000 0.479 209 A N 1.356 124.125 122.820 -0.086 0.000 2.287 209 A HA 0.672 4.848 4.320 -0.240 0.000 0.273 209 A C -0.348 177.167 177.584 -0.114 0.000 1.091 209 A CA -0.301 51.679 52.037 -0.096 0.000 0.817 209 A CB 0.530 19.462 19.000 -0.112 0.000 1.069 209 A HN 0.601 nan 8.150 nan 0.000 0.492 210 D N 0.375 120.712 120.400 -0.105 0.000 2.686 210 D HA 0.368 4.864 4.640 -0.240 0.000 0.249 210 D C -1.180 175.060 176.300 -0.100 0.000 1.260 210 D CA -0.360 53.574 54.000 -0.111 0.000 0.910 210 D CB 1.814 42.567 40.800 -0.078 0.000 1.323 210 D HN 0.400 nan 8.370 nan 0.000 0.561 211 K N 1.830 122.152 120.400 -0.130 0.000 2.182 211 K HA 0.340 4.516 4.320 -0.240 0.000 0.262 211 K C -0.702 175.873 176.600 -0.041 0.000 0.957 211 K CA -0.532 55.703 56.287 -0.088 0.000 0.842 211 K CB 1.244 33.676 32.500 -0.112 0.000 1.099 211 K HN 0.051 nan 8.250 nan 0.000 0.438 212 K N 5.163 125.577 120.400 0.024 0.000 2.265 212 K HA 0.340 4.516 4.320 -0.240 0.000 0.267 212 K C -0.626 176.063 176.600 0.148 0.000 0.994 212 K CA -0.852 55.489 56.287 0.090 0.000 0.860 212 K CB 0.747 33.299 32.500 0.087 0.000 1.099 212 K HN 0.563 nan 8.250 nan 0.000 0.448 213 I N 4.480 125.181 120.570 0.218 0.000 2.379 213 I HA 0.141 4.167 4.170 -0.240 0.000 0.290 213 I C 0.235 176.657 176.117 0.507 0.000 1.063 213 I CA 0.072 61.525 61.300 0.254 0.000 1.351 213 I CB 0.382 38.419 38.000 0.062 0.000 1.410 213 I HN 0.527 nan 8.210 nan 0.000 0.505 214 E N 7.056 127.494 120.200 0.398 0.000 2.238 214 E HA 0.500 4.706 4.350 -0.240 0.000 0.267 214 E C -2.331 174.468 176.600 0.331 0.000 0.887 214 E CA -1.854 54.751 56.400 0.342 0.000 0.769 214 E CB 1.259 31.059 29.700 0.168 0.000 1.187 214 E HN 0.332 nan 8.360 nan 0.000 0.416 215 P HA -0.130 nan 4.420 nan 0.000 0.271 215 P C -0.652 176.724 177.300 0.127 0.000 1.212 215 P CA 0.112 63.301 63.100 0.148 0.000 0.788 215 P CB 0.439 32.114 31.700 -0.041 0.000 0.865 216 K N 2.698 123.167 120.400 0.116 0.000 2.150 216 K HA 0.220 4.396 4.320 -0.240 0.000 0.261 216 K C -0.555 176.077 176.600 0.053 0.000 1.127 216 K CA 0.375 56.714 56.287 0.086 0.000 0.989 216 K CB -0.407 32.144 32.500 0.086 0.000 1.475 216 K HN 0.333 nan 8.250 nan 0.000 0.391 217 D N 0.000 120.427 120.400 0.045 0.000 6.856 217 D HA 0.000 4.496 4.640 -0.240 0.000 0.175 217 D CA 0.000 54.017 54.000 0.029 0.000 0.868 217 D CB 0.000 40.811 40.800 0.018 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683