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 2uyv_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQNITYSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 Q N 2.766 122.575 119.800 0.015 0.000 2.450 2 Q HA 0.052 4.392 4.340 -0.000 0.000 0.294 2 Q C -0.606 175.535 176.000 0.235 0.000 1.129 2 Q CA 0.634 56.506 55.803 0.115 0.000 0.970 2 Q CB 0.513 29.341 28.738 0.151 0.000 1.294 2 Q HN 0.847 nan 8.270 nan 0.000 0.453 3 N N 2.145 120.982 118.700 0.228 0.000 2.518 3 N HA 0.063 4.803 4.740 -0.000 0.000 0.283 3 N C 0.929 176.469 175.510 0.050 0.000 1.119 3 N CA -0.319 52.842 53.050 0.185 0.000 0.983 3 N CB 0.576 39.165 38.487 0.171 0.000 1.139 3 N HN 0.730 nan 8.380 nan 0.000 0.465 4 I N 2.639 123.067 120.570 -0.237 0.000 2.454 4 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 4 I C 1.659 177.289 176.117 -0.812 0.000 1.156 4 I CA 1.194 61.910 61.300 -0.974 0.000 1.433 4 I CB 0.021 37.363 38.000 -1.097 0.000 1.082 4 I HN 0.689 nan 8.210 nan 0.000 0.432 5 T N -0.128 114.141 114.554 -0.476 0.000 2.803 5 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 5 T C 1.075 175.427 174.700 -0.580 0.000 1.052 5 T CA 1.516 63.334 62.100 -0.470 0.000 1.136 5 T CB -0.305 68.343 68.868 -0.367 0.000 0.864 5 T HN 0.445 nan 8.240 nan 0.000 0.467 6 Y N 1.739 121.880 120.300 -0.264 0.000 2.468 6 Y HA 0.249 4.799 4.550 -0.000 0.000 0.268 6 Y C 1.445 177.181 175.900 -0.273 0.000 1.177 6 Y CA -0.861 57.118 58.100 -0.201 0.000 1.265 6 Y CB 0.034 38.439 38.460 -0.092 0.000 1.103 6 Y HN 0.137 nan 8.280 nan 0.000 0.522 7 S N 0.537 115.959 115.700 -0.465 0.000 2.579 7 S HA -0.099 4.371 4.470 -0.000 0.000 0.275 7 S C 1.290 175.506 174.600 -0.640 0.000 1.345 7 S CA -0.643 57.140 58.200 -0.694 0.000 1.031 7 S CB 0.300 62.478 63.200 -1.702 0.000 0.892 7 S HN 0.630 nan 8.310 nan 0.000 0.529 8 W N 2.666 123.755 121.300 -0.352 0.000 2.338 8 W HA -0.202 4.458 4.660 -0.000 0.000 0.304 8 W C 1.397 177.824 176.519 -0.155 0.000 1.212 8 W CA 1.229 58.481 57.345 -0.156 0.000 1.264 8 W CB -1.422 28.044 29.460 0.009 0.000 1.142 8 W HN 0.830 nan 8.180 nan 0.000 0.512 9 F N 0.747 119.907 119.950 -1.317 0.000 2.206 9 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 9 F C 2.251 177.717 175.800 -0.556 0.000 1.090 9 F CA 1.051 58.327 58.000 -1.207 0.000 1.323 9 F CB -1.642 36.399 39.000 -1.598 0.000 1.028 9 F HN -0.241 nan 8.300 nan 0.000 0.492 10 V N 0.676 120.122 119.914 -0.779 0.000 2.358 10 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 10 V C 2.626 178.545 176.094 -0.291 0.000 1.047 10 V CA 1.815 63.848 62.300 -0.445 0.000 1.035 10 V CB -0.692 30.758 31.823 -0.622 0.000 0.658 10 V HN 0.356 nan 8.190 nan 0.000 0.452 11 Q N 0.163 119.779 119.800 -0.306 0.000 2.170 11 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 11 Q C 2.372 178.321 176.000 -0.086 0.000 0.976 11 Q CA 1.777 57.483 55.803 -0.161 0.000 0.858 11 Q CB -0.780 27.901 28.738 -0.096 0.000 0.907 11 Q HN 0.687 nan 8.270 nan 0.000 0.433 12 G N 0.598 109.365 108.800 -0.055 0.000 2.404 12 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 12 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 12 G C 1.457 176.344 174.900 -0.022 0.000 1.174 12 G CA 0.619 45.732 45.100 0.021 0.000 0.780 12 G HN 0.169 nan 8.290 nan 0.000 0.537 13 M N 0.402 119.973 119.600 -0.049 0.000 2.108 13 M HA 0.028 4.508 4.480 -0.000 0.000 0.261 13 M C 2.650 178.890 176.300 -0.101 0.000 1.066 13 M CA 1.010 56.275 55.300 -0.059 0.000 1.107 13 M CB -0.976 31.596 32.600 -0.046 0.000 1.356 13 M HN 0.241 nan 8.290 nan 0.000 0.406 14 I N -0.149 120.362 120.570 -0.098 0.000 2.127 14 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 14 I C 2.617 178.679 176.117 -0.091 0.000 1.075 14 I CA 1.381 62.623 61.300 -0.098 0.000 1.334 14 I CB -0.533 37.412 38.000 -0.092 0.000 1.040 14 I HN 0.340 nan 8.210 nan 0.000 0.405 15 K N 1.267 121.616 120.400 -0.084 0.000 2.063 15 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 15 K C 2.173 178.684 176.600 -0.148 0.000 1.048 15 K CA 1.668 57.895 56.287 -0.100 0.000 0.928 15 K CB -0.101 32.343 32.500 -0.093 0.000 0.713 15 K HN 0.315 nan 8.250 nan 0.000 0.442 16 A N 0.767 123.508 122.820 -0.131 0.000 1.873 16 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 16 A C 2.231 179.814 177.584 -0.002 0.000 1.186 16 A CA 2.293 54.265 52.037 -0.108 0.000 0.616 16 A CB -1.213 17.800 19.000 0.020 0.000 0.823 16 A HN 0.636 nan 8.150 nan 0.000 0.442 17 T N -3.131 111.330 114.554 -0.154 0.000 2.867 17 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 17 T C 1.781 176.507 174.700 0.043 0.000 1.057 17 T CA 2.044 63.940 62.100 -0.340 0.000 1.136 17 T CB -0.938 67.443 68.868 -0.810 0.000 0.874 17 T HN 0.319 nan 8.240 nan 0.000 0.466 18 T N 1.968 116.537 114.554 0.025 0.000 2.737 18 T HA -0.071 4.279 4.350 -0.000 0.000 0.265 18 T C 1.710 176.505 174.700 0.159 0.000 1.038 18 T CA 1.399 63.575 62.100 0.127 0.000 1.144 18 T CB -0.556 68.339 68.868 0.046 0.000 0.866 18 T HN 0.391 nan 8.240 nan 0.000 0.434 19 D N 1.470 121.887 120.400 0.029 0.000 2.117 19 D HA -0.012 4.628 4.640 -0.000 0.000 0.197 19 D C 2.312 178.657 176.300 0.076 0.000 0.987 19 D CA 1.194 55.175 54.000 -0.031 0.000 0.829 19 D CB -0.452 40.149 40.800 -0.331 0.000 0.961 19 D HN 0.399 nan 8.370 nan 0.000 0.460 20 A N 0.863 123.865 122.820 0.304 0.000 1.969 20 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 20 A C 2.109 179.781 177.584 0.146 0.000 1.169 20 A CA 1.116 53.322 52.037 0.281 0.000 0.635 20 A CB -1.106 18.312 19.000 0.697 0.000 0.810 20 A HN 0.520 nan 8.150 nan 0.000 0.445 21 W N 0.655 122.033 121.300 0.129 0.000 2.381 21 W HA -0.121 4.539 4.660 -0.000 0.000 0.301 21 W C 1.320 177.817 176.519 -0.036 0.000 1.205 21 W CA 1.404 58.795 57.345 0.076 0.000 1.285 21 W CB -0.391 29.143 29.460 0.122 0.000 1.133 21 W HN 0.270 nan 8.180 nan 0.000 0.521 22 L N 1.265 122.320 121.223 -0.281 0.000 2.275 22 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 22 L C 2.532 179.133 176.870 -0.448 0.000 1.119 22 L CA 0.980 55.574 54.840 -0.410 0.000 0.790 22 L CB -0.658 41.311 42.059 -0.151 0.000 0.919 22 L HN -0.178 nan 8.230 nan 0.000 0.443 23 K N 0.096 120.175 120.400 -0.535 0.000 2.296 23 K HA 0.065 4.385 4.320 -0.000 0.000 0.200 23 K C 1.379 177.616 176.600 -0.605 0.000 1.048 23 K CA 0.925 56.745 56.287 -0.778 0.000 0.966 23 K CB 0.023 31.450 32.500 -1.789 0.000 0.754 23 K HN 0.370 nan 8.250 nan 0.000 0.466 24 G N 0.498 109.015 108.800 -0.472 0.000 2.132 24 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.234 24 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.234 24 G C 0.237 175.178 174.900 0.068 0.000 0.989 24 G CA 0.100 45.051 45.100 -0.248 0.000 0.676 24 G HN 0.191 nan 8.290 nan 0.000 0.522 25 W N 0.665 121.923 121.300 -0.071 0.000 3.197 25 W HA 0.434 5.094 4.660 -0.000 0.000 0.274 25 W C 0.155 176.590 176.519 -0.139 0.000 1.297 25 W CA 0.108 57.416 57.345 -0.062 0.000 1.662 25 W CB -0.024 29.395 29.460 -0.068 0.000 1.106 25 W HN 0.346 nan 8.180 nan 0.000 0.663 26 D N 0.821 121.274 120.400 0.089 0.000 2.656 26 D HA -0.016 4.624 4.640 -0.000 0.000 0.303 26 D C 0.213 176.518 176.300 0.008 0.000 1.199 26 D CA -0.131 53.785 54.000 -0.139 0.000 0.797 26 D CB 0.520 41.111 40.800 -0.350 0.000 1.170 26 D HN -0.117 nan 8.370 nan 0.000 0.509 27 E N 1.250 121.458 120.200 0.014 0.000 2.418 27 E HA 0.097 4.447 4.350 -0.000 0.000 0.261 27 E C 0.947 177.449 176.600 -0.163 0.000 1.070 27 E CA -0.312 56.126 56.400 0.063 0.000 0.931 27 E CB 1.550 31.289 29.700 0.064 0.000 0.954 27 E HN 0.365 nan 8.360 nan 0.000 0.439 28 R N 2.267 122.566 120.500 -0.334 0.000 3.793 28 R HA -0.358 3.982 4.340 -0.000 0.000 0.464 28 R C 0.161 175.751 176.300 -1.182 0.000 0.241 28 R CA 2.679 58.239 56.100 -0.899 0.000 1.464 28 R CB -1.579 28.491 30.300 -0.382 0.000 0.954 28 R HN 0.879 nan 8.270 nan 0.000 0.583 29 N N 0.034 118.371 118.700 -0.606 0.000 2.338 29 N HA 0.261 5.001 4.740 -0.000 0.000 0.251 29 N C -0.132 175.249 175.510 -0.216 0.000 1.199 29 N CA 0.219 53.104 53.050 -0.276 0.000 0.879 29 N CB 1.325 39.839 38.487 0.045 0.000 1.159 29 N HN 0.660 nan 8.380 nan 0.000 0.514 30 G N -0.418 108.178 108.800 -0.339 0.000 2.403 30 G HA2 0.521 4.481 3.960 -0.000 0.000 0.259 30 G HA3 0.521 4.481 3.960 -0.000 0.000 0.259 30 G C 0.462 174.895 174.900 -0.778 0.000 1.244 30 G CA 0.107 44.922 45.100 -0.475 0.000 0.849 30 G HN 0.617 nan 8.290 nan 0.000 0.532 31 G N 1.284 109.756 108.800 -0.547 0.000 2.662 31 G HA2 0.334 4.294 3.960 -0.000 0.000 0.686 31 G HA3 0.334 4.294 3.960 -0.000 0.000 0.686 31 G C -0.714 174.126 174.900 -0.099 0.000 1.271 31 G CA -0.172 44.601 45.100 -0.544 0.000 0.816 31 G HN 2.045 nan 8.290 nan 0.000 0.608 32 N N -1.299 117.557 118.700 0.259 0.000 2.961 32 N HA 0.754 5.494 4.740 -0.000 0.000 0.245 32 N C -1.361 174.418 175.510 0.449 0.000 1.404 32 N CA -0.903 52.401 53.050 0.423 0.000 0.880 32 N CB 1.658 40.267 38.487 0.203 0.000 1.461 32 N HN 1.091 nan 8.380 nan 0.000 0.510 33 L N 0.244 121.650 121.223 0.305 0.000 2.493 33 L HA 0.753 5.093 4.340 -0.000 0.000 0.265 33 L C -1.290 175.706 176.870 0.211 0.000 0.954 33 L CA -0.421 54.571 54.840 0.253 0.000 0.844 33 L CB 2.146 44.278 42.059 0.122 0.000 1.302 33 L HN 1.045 nan 8.230 nan 0.000 0.405 34 T N 1.719 116.473 114.554 0.334 0.000 2.881 34 T HA 0.619 4.969 4.350 -0.000 0.000 0.290 34 T C -1.110 173.856 174.700 0.444 0.000 1.000 34 T CA -0.653 61.676 62.100 0.381 0.000 0.978 34 T CB 1.995 71.177 68.868 0.523 0.000 0.997 34 T HN 0.351 nan 8.240 nan 0.000 0.443 35 L N 2.365 123.795 121.223 0.345 0.000 2.356 35 L HA 0.661 5.001 4.340 -0.000 0.000 0.277 35 L C -0.010 176.929 176.870 0.114 0.000 0.996 35 L CA -0.933 54.060 54.840 0.255 0.000 0.822 35 L CB 1.793 43.942 42.059 0.149 0.000 1.256 35 L HN 0.882 nan 8.230 nan 0.000 0.413 36 R N 5.067 125.538 120.500 -0.049 0.000 2.267 36 R HA 0.575 4.915 4.340 -0.000 0.000 0.319 36 R C -1.192 174.902 176.300 -0.343 0.000 1.067 36 R CA -0.250 55.489 56.100 -0.602 0.000 0.936 36 R CB 0.298 30.245 30.300 -0.588 0.000 1.006 36 R HN 0.817 nan 8.270 nan 0.000 0.452 37 L N 2.376 123.343 121.223 -0.426 0.000 2.335 37 L HA 0.480 4.820 4.340 -0.000 0.000 0.268 37 L C -0.216 176.523 176.870 -0.217 0.000 1.016 37 L CA -1.144 53.545 54.840 -0.250 0.000 0.805 37 L CB 1.421 43.242 42.059 -0.396 0.000 1.311 37 L HN 0.583 nan 8.230 nan 0.000 0.456 38 D N -0.788 119.553 120.400 -0.098 0.000 2.269 38 D HA 0.128 4.768 4.640 -0.000 0.000 0.244 38 D C 0.283 176.556 176.300 -0.045 0.000 0.992 38 D CA -0.400 53.561 54.000 -0.065 0.000 0.894 38 D CB 1.878 42.673 40.800 -0.009 0.000 1.248 38 D HN 0.429 nan 8.370 nan 0.000 0.468 39 D N 1.124 121.507 120.400 -0.028 0.000 2.182 39 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 39 D C 1.617 177.943 176.300 0.043 0.000 0.986 39 D CA 0.822 54.828 54.000 0.009 0.000 0.847 39 D CB 0.300 41.109 40.800 0.016 0.000 0.942 39 D HN 0.456 nan 8.370 nan 0.000 0.467 40 A N 1.109 123.953 122.820 0.040 0.000 2.024 40 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 40 A C 1.816 179.478 177.584 0.130 0.000 1.164 40 A CA 1.466 53.540 52.037 0.063 0.000 0.643 40 A CB -0.167 18.863 19.000 0.050 0.000 0.806 40 A HN 0.133 nan 8.150 nan 0.000 0.451 41 D N 0.121 120.611 120.400 0.150 0.000 2.091 41 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 41 D C 1.960 178.465 176.300 0.342 0.000 0.980 41 D CA 1.819 55.984 54.000 0.275 0.000 0.831 41 D CB -0.327 40.541 40.800 0.114 0.000 0.987 41 D HN 0.732 nan 8.370 nan 0.000 0.460 42 I N -1.703 118.975 120.570 0.180 0.000 3.226 42 I HA 0.199 4.369 4.170 -0.000 0.000 0.277 42 I C 2.259 178.640 176.117 0.440 0.000 1.243 42 I CA 0.223 61.764 61.300 0.402 0.000 1.459 42 I CB -0.086 38.068 38.000 0.256 0.000 1.093 42 I HN -0.228 nan 8.210 nan 0.000 0.453 43 A N 2.838 125.792 122.820 0.224 0.000 1.884 43 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 43 A C 0.227 177.797 177.584 -0.023 0.000 1.197 43 A CA 2.176 54.258 52.037 0.076 0.000 0.637 43 A CB -2.175 16.830 19.000 0.009 0.000 0.827 43 A HN 0.419 nan 8.150 nan 0.000 0.450 44 P HA -0.117 nan 4.420 nan 0.000 0.226 44 P C 0.044 177.105 177.300 -0.399 0.000 1.146 44 P CA 1.019 63.947 63.100 -0.287 0.000 0.773 44 P CB -0.160 31.262 31.700 -0.462 0.000 0.772 45 Y N -2.469 117.846 120.300 0.026 0.000 2.584 45 Y HA 0.071 4.621 4.550 -0.000 0.000 0.254 45 Y C 2.326 177.873 175.900 -0.589 0.000 1.177 45 Y CA -0.458 57.566 58.100 -0.128 0.000 1.216 45 Y CB -1.005 37.452 38.460 -0.004 0.000 1.172 45 Y HN 0.168 nan 8.280 nan 0.000 0.529 46 H N 0.021 118.602 119.070 -0.814 0.000 2.437 46 H HA -0.220 4.336 4.556 -0.000 0.000 0.296 46 H C 0.881 175.795 175.328 -0.690 0.000 1.121 46 H CA 1.709 56.988 56.048 -1.282 0.000 1.255 46 H CB -0.724 28.712 29.762 -0.543 0.000 1.366 46 H HN 0.505 nan 8.280 nan 0.000 0.512 47 D N 0.457 120.278 120.400 -0.966 0.000 2.378 47 D HA -0.118 4.522 4.640 -0.000 0.000 0.222 47 D C 0.805 177.007 176.300 -0.163 0.000 0.980 47 D CA 0.582 54.246 54.000 -0.561 0.000 0.907 47 D CB -0.596 39.889 40.800 -0.523 0.000 0.899 47 D HN 0.620 nan 8.370 nan 0.000 0.527 48 N N -0.940 117.728 118.700 -0.052 0.000 2.220 48 N HA 0.049 4.789 4.740 -0.000 0.000 0.195 48 N C -0.247 175.564 175.510 0.502 0.000 1.123 48 N CA -0.487 52.701 53.050 0.230 0.000 0.874 48 N CB 0.374 39.006 38.487 0.242 0.000 0.995 48 N HN -0.085 nan 8.380 nan 0.000 0.498 49 F N 1.879 121.941 119.950 0.187 0.000 2.490 49 F HA 0.079 4.606 4.527 -0.000 0.000 0.336 49 F C 1.263 177.194 175.800 0.217 0.000 1.178 49 F CA -0.816 57.295 58.000 0.185 0.000 1.301 49 F CB -0.232 38.864 39.000 0.159 0.000 1.175 49 F HN -0.007 nan 8.300 nan 0.000 0.593 50 H N 1.982 121.255 119.070 0.339 0.000 2.929 50 H HA 0.001 4.557 4.556 -0.000 0.000 0.317 50 H C 1.280 176.724 175.328 0.194 0.000 1.031 50 H CA -0.097 56.070 56.048 0.199 0.000 1.466 50 H CB 0.779 30.619 29.762 0.130 0.000 1.482 50 H HN 0.559 nan 8.280 nan 0.000 0.561 51 Q N 2.989 122.947 119.800 0.264 0.000 2.096 51 Q HA -0.249 4.091 4.340 -0.000 0.000 0.208 51 Q C 0.050 176.153 176.000 0.171 0.000 0.993 51 Q CA 1.496 57.408 55.803 0.182 0.000 0.862 51 Q CB 0.028 28.837 28.738 0.119 0.000 0.915 51 Q HN 0.677 nan 8.270 nan 0.000 0.416 52 Q N 1.489 121.387 119.800 0.163 0.000 2.700 52 Q HA 0.391 4.731 4.340 -0.000 0.000 0.249 52 Q C -2.446 173.671 176.000 0.195 0.000 1.033 52 Q CA -2.146 53.748 55.803 0.151 0.000 0.804 52 Q CB 1.735 30.532 28.738 0.099 0.000 1.164 52 Q HN 0.214 nan 8.270 nan 0.000 0.500 53 P HA -0.097 nan 4.420 nan 0.000 0.261 53 P C -0.688 176.792 177.300 0.301 0.000 1.173 53 P CA 0.347 63.642 63.100 0.325 0.000 0.760 53 P CB 0.544 32.459 31.700 0.359 0.000 0.783 54 R N 2.406 123.039 120.500 0.222 0.000 2.389 54 R HA 0.245 4.585 4.340 -0.000 0.000 0.295 54 R C -0.131 176.190 176.300 0.034 0.000 1.075 54 R CA -0.190 55.980 56.100 0.117 0.000 1.005 54 R CB 0.098 30.441 30.300 0.072 0.000 0.987 54 R HN 0.464 nan 8.270 nan 0.000 0.452 55 Y N 3.120 123.304 120.300 -0.194 0.000 2.376 55 Y HA 0.493 5.043 4.550 -0.000 0.000 0.325 55 Y C -0.360 175.314 175.900 -0.377 0.000 1.199 55 Y CA -0.902 56.933 58.100 -0.442 0.000 1.206 55 Y CB 0.957 39.148 38.460 -0.448 0.000 1.229 55 Y HN 0.438 nan 8.280 nan 0.000 0.480 56 I N 7.492 127.233 120.570 -1.381 0.000 2.529 56 I HA 0.271 4.441 4.170 -0.000 0.000 0.284 56 I C -2.593 172.814 176.117 -1.184 0.000 1.088 56 I CA -2.154 58.498 61.300 -1.079 0.000 1.062 56 I CB 2.203 39.496 38.000 -1.178 0.000 1.218 56 I HN 0.454 nan 8.210 nan 0.000 0.442 57 P HA 0.094 nan 4.420 nan 0.000 0.271 57 P C -0.806 176.367 177.300 -0.212 0.000 1.220 57 P CA -0.325 62.615 63.100 -0.266 0.000 0.768 57 P CB 1.523 33.208 31.700 -0.026 0.000 0.848 58 L N 3.614 124.777 121.223 -0.101 0.000 2.326 58 L HA 0.097 4.437 4.340 -0.000 0.000 0.278 58 L C 1.942 178.837 176.870 0.041 0.000 1.092 58 L CA 0.638 55.493 54.840 0.026 0.000 0.810 58 L CB 0.670 42.811 42.059 0.137 0.000 1.153 58 L HN 0.509 nan 8.230 nan 0.000 0.439 59 S N 2.720 118.449 115.700 0.048 0.000 2.401 59 S HA -0.262 4.208 4.470 -0.000 0.000 0.236 59 S C 0.428 175.055 174.600 0.045 0.000 1.058 59 S CA 1.564 59.786 58.200 0.037 0.000 1.151 59 S CB -0.733 62.489 63.200 0.036 0.000 1.049 59 S HN 0.742 nan 8.310 nan 0.000 0.432 60 Q N 0.850 120.690 119.800 0.065 0.000 2.305 60 Q HA 0.698 5.038 4.340 -0.000 0.000 0.271 60 Q C -3.476 172.570 176.000 0.077 0.000 1.046 60 Q CA -2.614 53.226 55.803 0.061 0.000 0.798 60 Q CB 1.661 30.431 28.738 0.052 0.000 1.286 60 Q HN 0.022 nan 8.270 nan 0.000 0.435 61 P HA -0.016 nan 4.420 nan 0.000 0.266 61 P C -0.821 176.516 177.300 0.062 0.000 1.193 61 P CA 0.453 63.594 63.100 0.069 0.000 0.770 61 P CB 0.393 32.129 31.700 0.059 0.000 0.836 62 M N 4.027 123.658 119.600 0.052 0.000 2.353 62 M HA 0.173 4.653 4.480 -0.000 0.000 0.218 62 M C -1.715 174.597 176.300 0.019 0.000 1.044 62 M CA -1.461 53.860 55.300 0.035 0.000 0.615 62 M CB 1.896 34.510 32.600 0.024 0.000 1.531 62 M HN 0.200 nan 8.290 nan 0.000 0.378 63 P HA -0.235 nan 4.420 nan 0.000 0.219 63 P C 1.362 178.674 177.300 0.020 0.000 1.151 63 P CA 1.329 64.445 63.100 0.027 0.000 0.850 63 P CB 0.292 32.009 31.700 0.029 0.000 0.784 64 L N -1.510 119.727 121.223 0.022 0.000 2.265 64 L HA -0.067 4.273 4.340 -0.000 0.000 0.215 64 L C 1.915 178.792 176.870 0.013 0.000 1.117 64 L CA 1.685 56.538 54.840 0.023 0.000 0.782 64 L CB -1.060 41.021 42.059 0.037 0.000 0.914 64 L HN -0.127 nan 8.230 nan 0.000 0.441 65 L N -0.156 121.064 121.223 -0.006 0.000 2.640 65 L HA 0.397 4.737 4.340 -0.000 0.000 0.230 65 L C 1.202 178.065 176.870 -0.011 0.000 1.123 65 L CA 0.033 54.858 54.840 -0.025 0.000 0.900 65 L CB -1.438 40.535 42.059 -0.143 0.000 1.146 65 L HN 0.166 nan 8.230 nan 0.000 0.484 66 A N 0.613 123.437 122.820 0.007 0.000 2.584 66 A HA 0.049 4.369 4.320 -0.000 0.000 0.239 66 A C 1.099 178.700 177.584 0.028 0.000 1.043 66 A CA 0.514 52.569 52.037 0.028 0.000 0.756 66 A CB -0.319 18.699 19.000 0.031 0.000 0.963 66 A HN 0.612 nan 8.150 nan 0.000 0.511 67 N N -0.141 118.591 118.700 0.053 0.000 2.732 67 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 67 N C -0.186 175.334 175.510 0.017 0.000 1.097 67 N CA 1.776 54.853 53.050 0.046 0.000 0.812 67 N CB -1.806 36.698 38.487 0.028 0.000 1.148 67 N HN 0.749 nan 8.380 nan 0.000 0.572 68 T N 2.758 117.319 114.554 0.011 0.000 2.749 68 T HA 0.343 4.693 4.350 -0.000 0.000 0.295 68 T C -2.119 172.555 174.700 -0.043 0.000 0.936 68 T CA -0.866 61.191 62.100 -0.072 0.000 1.060 68 T CB 2.264 71.064 68.868 -0.113 0.000 0.904 68 T HN 0.056 nan 8.240 nan 0.000 0.500 69 P HA 0.554 nan 4.420 nan 0.000 0.288 69 P C -1.237 175.894 177.300 -0.280 0.000 1.267 69 P CA -0.604 62.440 63.100 -0.093 0.000 0.815 69 P CB 0.857 32.483 31.700 -0.123 0.000 0.989 70 F N 1.206 121.087 119.950 -0.115 0.000 2.599 70 F HA 0.518 5.045 4.527 -0.000 0.000 0.311 70 F C 0.255 175.993 175.800 -0.103 0.000 1.076 70 F CA -1.040 56.900 58.000 -0.099 0.000 0.937 70 F CB 1.933 40.926 39.000 -0.012 0.000 1.282 70 F HN 0.149 nan 8.300 nan 0.000 0.460 71 I N 3.915 124.545 120.570 0.101 0.000 2.377 71 I HA 0.746 4.916 4.170 -0.000 0.000 0.293 71 I C -1.197 174.986 176.117 0.108 0.000 0.987 71 I CA -0.700 60.640 61.300 0.066 0.000 1.185 71 I CB 0.907 38.917 38.000 0.018 0.000 1.341 71 I HN 0.484 nan 8.210 nan 0.000 0.455 72 V N 2.730 122.685 119.914 0.069 0.000 3.102 72 V HA 0.710 4.830 4.120 -0.000 0.000 0.312 72 V C -0.120 175.979 176.094 0.010 0.000 1.135 72 V CA -0.409 61.905 62.300 0.023 0.000 1.022 72 V CB 1.533 33.309 31.823 -0.079 0.000 1.056 72 V HN 0.781 nan 8.190 nan 0.000 0.436 73 T N 0.290 114.845 114.554 0.002 0.000 2.909 73 T HA 0.717 5.067 4.350 -0.000 0.000 0.289 73 T C 0.527 175.235 174.700 0.014 0.000 1.005 73 T CA 0.147 62.261 62.100 0.024 0.000 1.084 73 T CB 1.051 69.976 68.868 0.095 0.000 0.975 73 T HN 1.570 nan 8.240 nan 0.000 0.509 74 G N 0.491 109.308 108.800 0.029 0.000 2.562 74 G HA2 0.434 4.394 3.960 -0.000 0.000 0.275 74 G HA3 0.434 4.394 3.960 -0.000 0.000 0.275 74 G C -0.119 174.808 174.900 0.045 0.000 1.196 74 G CA -0.783 44.328 45.100 0.018 0.000 0.908 74 G HN 0.881 nan 8.290 nan 0.000 0.524 75 S N -0.825 114.891 115.700 0.027 0.000 2.531 75 S HA 0.435 4.905 4.470 -0.000 0.000 0.279 75 S C 1.521 176.161 174.600 0.067 0.000 1.305 75 S CA 0.894 59.119 58.200 0.042 0.000 1.058 75 S CB 0.206 63.420 63.200 0.023 0.000 0.899 75 S HN 2.180 nan 8.310 nan 0.000 0.493 76 G N 3.747 112.606 108.800 0.099 0.000 2.168 76 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.263 76 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.263 76 G C -0.005 175.021 174.900 0.211 0.000 0.977 76 G CA 0.310 45.493 45.100 0.139 0.000 0.659 76 G HN 0.648 nan 8.290 nan 0.000 0.533 77 K N -0.192 120.325 120.400 0.196 0.000 2.185 77 K HA 0.552 4.872 4.320 -0.000 0.000 0.271 77 K C -0.089 176.766 176.600 0.425 0.000 1.013 77 K CA -0.751 55.679 56.287 0.239 0.000 0.943 77 K CB 0.547 33.134 32.500 0.144 0.000 0.998 77 K HN 0.016 nan 8.250 nan 0.000 0.468 78 F N 2.019 121.997 119.950 0.046 0.000 2.411 78 F HA 0.153 4.680 4.527 -0.000 0.000 0.350 78 F C 1.453 177.330 175.800 0.129 0.000 1.114 78 F CA -1.204 56.820 58.000 0.041 0.000 1.135 78 F CB 0.100 39.055 39.000 -0.075 0.000 1.120 78 F HN 0.404 nan 8.300 nan 0.000 0.495 79 F N 1.850 121.838 119.950 0.063 0.000 2.154 79 F HA -0.181 4.346 4.527 -0.000 0.000 0.301 79 F C 2.496 178.265 175.800 -0.052 0.000 1.087 79 F CA 1.248 59.277 58.000 0.048 0.000 1.274 79 F CB -0.407 38.664 39.000 0.118 0.000 1.009 79 F HN 0.458 nan 8.300 nan 0.000 0.485 80 R N 0.706 121.164 120.500 -0.070 0.000 2.152 80 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 80 R C 1.264 177.377 176.300 -0.313 0.000 1.117 80 R CA 1.235 56.960 56.100 -0.624 0.000 0.981 80 R CB -0.461 28.973 30.300 -1.443 0.000 0.870 80 R HN 0.263 nan 8.270 nan 0.000 0.451 81 N N -0.008 118.623 118.700 -0.115 0.000 2.353 81 N HA -0.034 4.706 4.740 -0.000 0.000 0.185 81 N C 1.656 177.126 175.510 -0.067 0.000 1.098 81 N CA 0.290 53.283 53.050 -0.096 0.000 0.872 81 N CB 0.191 38.625 38.487 -0.088 0.000 0.970 81 N HN -0.017 nan 8.380 nan 0.000 0.467 82 V N 2.398 122.283 119.914 -0.048 0.000 2.324 82 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 82 V C 2.556 178.613 176.094 -0.062 0.000 1.060 82 V CA 1.964 64.230 62.300 -0.056 0.000 1.042 82 V CB -0.726 31.044 31.823 -0.089 0.000 0.650 82 V HN 0.499 nan 8.190 nan 0.000 0.450 83 Q N -0.646 119.115 119.800 -0.065 0.000 2.364 83 Q HA -0.168 4.171 4.340 -0.000 0.000 0.209 83 Q C 1.948 177.915 176.000 -0.056 0.000 0.977 83 Q CA 1.433 57.201 55.803 -0.058 0.000 0.885 83 Q CB -0.280 28.433 28.738 -0.042 0.000 0.941 83 Q HN 0.465 nan 8.270 nan 0.000 0.464 84 L N 0.532 121.718 121.223 -0.062 0.000 2.307 84 L HA 0.169 4.509 4.340 -0.000 0.000 0.211 84 L C 0.072 176.909 176.870 -0.055 0.000 1.099 84 L CA 1.129 55.934 54.840 -0.058 0.000 0.816 84 L CB 0.383 42.401 42.059 -0.070 0.000 0.952 84 L HN 0.232 nan 8.230 nan 0.000 0.455 85 D N -2.256 118.109 120.400 -0.058 0.000 2.634 85 D HA 0.145 4.785 4.640 -0.000 0.000 0.236 85 D C -2.145 174.124 176.300 -0.051 0.000 1.323 85 D CA -1.135 52.832 54.000 -0.055 0.000 0.884 85 D CB 1.185 41.945 40.800 -0.066 0.000 1.496 85 D HN -0.154 nan 8.370 nan 0.000 0.525 86 P HA -0.141 nan 4.420 nan 0.000 0.214 86 P C 1.304 178.596 177.300 -0.012 0.000 1.163 86 P CA 1.896 65.014 63.100 0.030 0.000 0.889 86 P CB 0.321 32.077 31.700 0.093 0.000 0.790 87 A N -0.368 122.393 122.820 -0.099 0.000 1.978 87 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 87 A C 2.278 179.640 177.584 -0.371 0.000 1.170 87 A CA 2.140 53.871 52.037 -0.510 0.000 0.636 87 A CB -1.556 17.199 19.000 -0.408 0.000 0.810 87 A HN 0.223 nan 8.150 nan 0.000 0.448 88 A N -0.564 122.139 122.820 -0.195 0.000 2.016 88 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 88 A C 1.819 179.336 177.584 -0.112 0.000 1.162 88 A CA 1.292 53.242 52.037 -0.146 0.000 0.662 88 A CB -0.267 18.668 19.000 -0.107 0.000 0.812 88 A HN 0.570 nan 8.150 nan 0.000 0.450 89 N N -0.978 117.668 118.700 -0.089 0.000 2.322 89 N HA 0.239 4.979 4.740 -0.000 0.000 0.181 89 N C -0.065 175.427 175.510 -0.029 0.000 1.088 89 N CA 0.252 53.277 53.050 -0.042 0.000 0.885 89 N CB 0.566 39.042 38.487 -0.018 0.000 1.013 89 N HN 0.346 nan 8.380 nan 0.000 0.472 90 L N -0.352 120.845 121.223 -0.043 0.000 2.319 90 L HA 0.732 5.072 4.340 -0.000 0.000 0.267 90 L C 0.179 177.036 176.870 -0.022 0.000 1.011 90 L CA -0.994 53.859 54.840 0.022 0.000 0.818 90 L CB 2.245 44.389 42.059 0.142 0.000 1.316 90 L HN -0.128 nan 8.230 nan 0.000 0.432 91 G N 0.983 109.823 108.800 0.067 0.000 2.733 91 G HA2 0.659 4.619 3.960 -0.000 0.000 0.297 91 G HA3 0.659 4.619 3.960 -0.000 0.000 0.297 91 G C -1.524 173.468 174.900 0.153 0.000 1.422 91 G CA -0.428 44.709 45.100 0.061 0.000 0.942 91 G HN 0.378 nan 8.290 nan 0.000 0.510 92 I N 1.744 122.434 120.570 0.200 0.000 2.339 92 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 92 I C 0.224 176.349 176.117 0.014 0.000 0.994 92 I CA -0.969 60.384 61.300 0.087 0.000 1.191 92 I CB 1.672 39.695 38.000 0.037 0.000 1.343 92 I HN 0.388 nan 8.210 nan 0.000 0.458 93 V N 3.336 123.268 119.914 0.030 0.000 2.864 93 V HA 0.653 4.773 4.120 -0.000 0.000 0.314 93 V C -0.708 175.464 176.094 0.129 0.000 1.073 93 V CA -0.848 61.496 62.300 0.072 0.000 0.956 93 V CB 1.995 33.760 31.823 -0.097 0.000 1.023 93 V HN 0.760 nan 8.190 nan 0.000 0.435 94 K N 2.316 122.841 120.400 0.208 0.000 2.471 94 K HA 0.678 4.998 4.320 -0.000 0.000 0.252 94 K C -1.396 175.381 176.600 0.296 0.000 0.938 94 K CA -0.683 55.726 56.287 0.203 0.000 0.796 94 K CB 2.305 34.882 32.500 0.128 0.000 1.161 94 K HN 0.739 nan 8.250 nan 0.000 0.425 95 V N 4.461 124.513 119.914 0.230 0.000 2.572 95 V HA -0.032 4.088 4.120 -0.000 0.000 0.291 95 V C 0.367 176.589 176.094 0.212 0.000 1.039 95 V CA -0.266 62.158 62.300 0.208 0.000 1.055 95 V CB 0.647 32.503 31.823 0.055 0.000 0.969 95 V HN 0.947 nan 8.190 nan 0.000 0.482 96 D N 3.688 124.255 120.400 0.278 0.000 2.372 96 D HA 0.019 4.659 4.640 -0.000 0.000 0.243 96 D C 1.290 177.679 176.300 0.148 0.000 1.297 96 D CA 0.125 54.278 54.000 0.255 0.000 0.958 96 D CB 0.270 41.281 40.800 0.352 0.000 1.114 96 D HN 0.356 nan 8.370 nan 0.000 0.496 97 S N -0.794 114.976 115.700 0.117 0.000 2.423 97 S HA -0.200 4.270 4.470 -0.000 0.000 0.238 97 S C 0.301 174.940 174.600 0.065 0.000 1.028 97 S CA 1.674 59.918 58.200 0.073 0.000 1.000 97 S CB -0.733 62.501 63.200 0.056 0.000 0.797 97 S HN 0.776 nan 8.310 nan 0.000 0.487 98 D N -1.645 118.803 120.400 0.080 0.000 2.837 98 D HA 0.429 5.069 4.640 -0.000 0.000 0.340 98 D C 0.666 177.010 176.300 0.073 0.000 1.451 98 D CA -0.044 53.995 54.000 0.065 0.000 0.798 98 D CB -0.432 40.402 40.800 0.057 0.000 1.169 98 D HN 0.128 nan 8.370 nan 0.000 0.449 99 G N 0.059 108.907 108.800 0.079 0.000 2.321 99 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.287 99 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.287 99 G C 1.103 176.062 174.900 0.098 0.000 1.018 99 G CA 0.492 45.634 45.100 0.070 0.000 0.855 99 G HN 0.771 nan 8.290 nan 0.000 0.507 100 A N -1.369 121.532 122.820 0.135 0.000 1.935 100 A HA 0.636 4.956 4.320 -0.000 0.000 0.214 100 A C 1.678 179.348 177.584 0.142 0.000 1.178 100 A CA 1.847 53.973 52.037 0.148 0.000 0.640 100 A CB 0.147 19.252 19.000 0.176 0.000 0.825 100 A HN 2.062 nan 8.150 nan 0.000 0.447 101 G N -2.626 106.266 108.800 0.153 0.000 2.570 101 G HA2 0.520 4.480 3.960 -0.000 0.000 0.310 101 G HA3 0.520 4.480 3.960 -0.000 0.000 0.310 101 G C -1.192 173.659 174.900 -0.080 0.000 1.266 101 G CA -0.033 44.948 45.100 -0.197 0.000 0.825 101 G HN 0.840 nan 8.290 nan 0.000 0.483 102 Y N -1.909 118.146 120.300 -0.409 0.000 2.625 102 Y HA 0.818 5.368 4.550 -0.000 0.000 0.338 102 Y C -1.156 174.625 175.900 -0.198 0.000 1.123 102 Y CA -1.475 56.575 58.100 -0.084 0.000 1.046 102 Y CB 1.117 39.603 38.460 0.043 0.000 1.299 102 Y HN 0.602 nan 8.280 nan 0.000 0.464 103 H N 1.431 120.677 119.070 0.293 0.000 2.457 103 H HA 0.531 5.087 4.556 -0.000 0.000 0.335 103 H C -0.810 174.662 175.328 0.239 0.000 1.115 103 H CA -0.839 55.351 56.048 0.237 0.000 1.219 103 H CB 1.719 31.615 29.762 0.224 0.000 1.471 103 H HN 0.688 nan 8.280 nan 0.000 0.491 104 I N 4.749 125.493 120.570 0.291 0.000 2.260 104 I HA -0.019 4.151 4.170 -0.000 0.000 0.297 104 I C 0.791 176.971 176.117 0.105 0.000 1.143 104 I CA 0.158 61.580 61.300 0.203 0.000 1.271 104 I CB 0.271 38.393 38.000 0.203 0.000 1.461 104 I HN 0.568 nan 8.210 nan 0.000 0.530 105 L N 4.968 126.163 121.223 -0.047 0.000 2.156 105 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 105 L C 0.444 177.062 176.870 -0.421 0.000 1.095 105 L CA 0.942 55.622 54.840 -0.266 0.000 0.770 105 L CB -0.140 41.510 42.059 -0.682 0.000 0.914 105 L HN 0.590 nan 8.230 nan 0.000 0.439 106 W N -0.828 120.113 121.300 -0.598 0.000 3.118 106 W HA 0.498 5.158 4.660 -0.000 0.000 0.328 106 W C 0.297 176.615 176.519 -0.335 0.000 1.239 106 W CA 0.200 57.191 57.345 -0.591 0.000 1.176 106 W CB 0.953 30.253 29.460 -0.267 0.000 1.433 106 W HN 0.136 nan 8.180 nan 0.000 0.562 107 G N 2.379 110.304 108.800 -1.459 0.000 2.645 107 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.246 107 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.246 107 G C -0.278 174.396 174.900 -0.377 0.000 1.322 107 G CA -0.029 44.357 45.100 -1.190 0.000 0.898 107 G HN 1.809 nan 8.290 nan 0.000 0.573 108 L N -0.609 120.442 121.223 -0.286 0.000 3.634 108 L HA -0.151 4.189 4.340 -0.000 0.000 0.423 108 L C 1.998 178.819 176.870 -0.082 0.000 1.253 108 L CA 2.473 57.243 54.840 -0.116 0.000 0.885 108 L CB -2.693 39.343 42.059 -0.037 0.000 1.789 108 L HN 2.060 nan 8.230 nan 0.000 0.904 109 T N -3.491 110.983 114.554 -0.133 0.000 2.640 109 T HA 0.228 4.578 4.350 -0.000 0.000 0.316 109 T C 1.189 175.835 174.700 -0.090 0.000 1.036 109 T CA 0.173 62.205 62.100 -0.114 0.000 1.009 109 T CB 0.415 69.204 68.868 -0.132 0.000 1.017 109 T HN 0.419 nan 8.240 nan 0.000 0.530 110 N N 1.226 119.873 118.700 -0.088 0.000 2.716 110 N HA -0.204 4.536 4.740 -0.000 0.000 0.250 110 N C -0.083 175.391 175.510 -0.059 0.000 1.033 110 N CA 1.285 54.293 53.050 -0.070 0.000 0.727 110 N CB -1.414 37.033 38.487 -0.067 0.000 0.950 110 N HN 0.958 nan 8.380 nan 0.000 0.541 111 E N -3.533 116.631 120.200 -0.060 0.000 2.476 111 E HA -0.262 4.088 4.350 -0.000 0.000 0.251 111 E C 0.226 176.808 176.600 -0.031 0.000 1.130 111 E CA 0.804 57.179 56.400 -0.043 0.000 0.736 111 E CB -1.406 28.272 29.700 -0.037 0.000 1.298 111 E HN 0.666 nan 8.360 nan 0.000 0.400 112 A N 0.512 123.312 122.820 -0.033 0.000 2.304 112 A HA 0.650 4.970 4.320 -0.000 0.000 0.271 112 A C 0.490 178.070 177.584 -0.006 0.000 1.091 112 A CA 0.009 52.032 52.037 -0.023 0.000 0.812 112 A CB 0.873 19.852 19.000 -0.036 0.000 1.056 112 A HN 0.457 nan 8.150 nan 0.000 0.489 113 V N -1.697 118.219 119.914 0.002 0.000 3.001 113 V HA 0.718 4.838 4.120 -0.000 0.000 0.314 113 V C -2.976 173.121 176.094 0.005 0.000 1.099 113 V CA -2.720 59.591 62.300 0.019 0.000 0.989 113 V CB 1.320 33.155 31.823 0.019 0.000 1.040 113 V HN 0.692 nan 8.190 nan 0.000 0.434 114 P HA 0.103 nan 4.420 nan 0.000 0.271 114 P C 0.250 177.504 177.300 -0.076 0.000 1.238 114 P CA 0.258 63.314 63.100 -0.074 0.000 0.794 114 P CB 0.108 31.703 31.700 -0.175 0.000 0.959 115 T N 0.031 114.519 114.554 -0.110 0.000 2.939 115 T HA -0.085 4.265 4.350 -0.000 0.000 0.312 115 T C 1.622 176.264 174.700 -0.096 0.000 1.064 115 T CA 0.677 62.725 62.100 -0.086 0.000 1.136 115 T CB -0.293 68.491 68.868 -0.140 0.000 1.035 115 T HN 0.333 nan 8.240 nan 0.000 0.538 116 S N 2.487 118.167 115.700 -0.033 0.000 2.440 116 S HA -0.094 4.376 4.470 -0.000 0.000 0.240 116 S C 1.551 176.125 174.600 -0.044 0.000 1.014 116 S CA 1.234 59.420 58.200 -0.023 0.000 0.980 116 S CB -0.286 62.922 63.200 0.013 0.000 0.775 116 S HN 0.774 nan 8.310 nan 0.000 0.499 117 E N 0.753 120.920 120.200 -0.055 0.000 2.465 117 E HA 0.096 4.446 4.350 -0.000 0.000 0.191 117 E C 1.535 178.043 176.600 -0.154 0.000 1.053 117 E CA -0.168 56.212 56.400 -0.033 0.000 0.869 117 E CB -0.180 29.587 29.700 0.112 0.000 0.977 117 E HN 0.385 nan 8.360 nan 0.000 0.483 118 L N 2.008 123.036 121.223 -0.325 0.000 2.064 118 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 118 L C -0.906 175.583 176.870 -0.634 0.000 1.077 118 L CA 2.267 56.728 54.840 -0.631 0.000 0.766 118 L CB -1.246 40.368 42.059 -0.742 0.000 0.890 118 L HN 0.046 nan 8.230 nan 0.000 0.435 119 P HA -0.098 nan 4.420 nan 0.000 0.217 119 P C 1.539 178.871 177.300 0.053 0.000 1.150 119 P CA 1.846 64.904 63.100 -0.070 0.000 0.832 119 P CB -0.152 31.551 31.700 0.005 0.000 0.787 120 A N -1.088 121.767 122.820 0.059 0.000 1.930 120 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 120 A C 2.125 179.846 177.584 0.228 0.000 1.175 120 A CA 1.386 53.492 52.037 0.115 0.000 0.627 120 A CB -1.712 17.355 19.000 0.113 0.000 0.815 120 A HN 0.246 nan 8.150 nan 0.000 0.443 121 H N -1.772 117.356 119.070 0.097 0.000 2.321 121 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 121 H C 2.022 177.559 175.328 0.349 0.000 1.087 121 H CA 1.721 57.887 56.048 0.197 0.000 1.319 121 H CB -0.286 29.522 29.762 0.077 0.000 1.379 121 H HN 0.626 nan 8.280 nan 0.000 0.501 122 F N 0.264 120.358 119.950 0.241 0.000 2.120 122 F HA -0.262 4.265 4.527 -0.000 0.000 0.300 122 F C 2.645 178.545 175.800 0.166 0.000 1.095 122 F CA 0.013 58.095 58.000 0.137 0.000 1.249 122 F CB -0.118 38.871 39.000 -0.018 0.000 0.995 122 F HN 0.101 nan 8.300 nan 0.000 0.480 123 L N -0.052 121.366 121.223 0.325 0.000 2.012 123 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 123 L C 2.482 179.455 176.870 0.172 0.000 1.073 123 L CA 1.775 56.731 54.840 0.194 0.000 0.748 123 L CB -0.847 41.284 42.059 0.121 0.000 0.891 123 L HN -0.089 nan 8.230 nan 0.000 0.431 124 S N -1.915 113.887 115.700 0.170 0.000 2.387 124 S HA -0.158 4.312 4.470 -0.000 0.000 0.226 124 S C 1.886 176.561 174.600 0.126 0.000 1.026 124 S CA 0.621 58.897 58.200 0.126 0.000 0.972 124 S CB -0.461 62.845 63.200 0.176 0.000 0.814 124 S HN 0.515 nan 8.310 nan 0.000 0.477 125 H N 0.441 119.633 119.070 0.203 0.000 2.319 125 H HA -0.127 4.429 4.556 -0.000 0.000 0.297 125 H C 2.481 177.904 175.328 0.158 0.000 1.097 125 H CA 1.489 57.665 56.048 0.213 0.000 1.285 125 H CB -0.694 29.271 29.762 0.337 0.000 1.368 125 H HN 0.401 nan 8.280 nan 0.000 0.495 126 C N 1.028 120.489 119.300 0.268 0.000 2.413 126 C HA -0.097 4.363 4.460 -0.000 0.000 0.276 126 C C 2.731 177.792 174.990 0.119 0.000 1.236 126 C CA 0.692 59.809 59.018 0.165 0.000 1.735 126 C CB -0.418 27.401 27.740 0.130 0.000 2.031 126 C HN 0.564 nan 8.230 nan 0.000 0.474 127 E N 0.647 120.911 120.200 0.107 0.000 2.110 127 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 127 E C 2.359 179.001 176.600 0.069 0.000 0.988 127 E CA 0.980 57.424 56.400 0.073 0.000 0.804 127 E CB -0.411 29.324 29.700 0.059 0.000 0.745 127 E HN 0.532 nan 8.360 nan 0.000 0.458 128 R N 0.330 120.880 120.500 0.084 0.000 2.115 128 R HA 0.063 4.403 4.340 -0.000 0.000 0.226 128 R C 2.494 178.844 176.300 0.082 0.000 1.100 128 R CA 0.339 56.483 56.100 0.073 0.000 0.980 128 R CB -0.654 29.684 30.300 0.065 0.000 0.875 128 R HN 0.283 nan 8.270 nan 0.000 0.445 129 I N 1.045 121.679 120.570 0.106 0.000 2.179 129 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 129 I C 2.076 178.230 176.117 0.061 0.000 1.088 129 I CA 1.522 62.876 61.300 0.090 0.000 1.357 129 I CB -0.157 37.903 38.000 0.100 0.000 1.051 129 I HN 0.141 nan 8.210 nan 0.000 0.409 130 K N 0.901 121.335 120.400 0.058 0.000 2.025 130 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 130 K C 2.252 178.873 176.600 0.035 0.000 1.049 130 K CA 1.480 57.792 56.287 0.042 0.000 0.933 130 K CB -0.356 32.167 32.500 0.039 0.000 0.714 130 K HN 0.265 nan 8.250 nan 0.000 0.438 131 A N 1.343 124.185 122.820 0.036 0.000 1.978 131 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 131 A C 2.042 179.644 177.584 0.030 0.000 1.170 131 A CA 2.127 54.181 52.037 0.027 0.000 0.636 131 A CB -0.698 18.317 19.000 0.024 0.000 0.810 131 A HN 0.492 nan 8.150 nan 0.000 0.448 132 T N -4.588 109.988 114.554 0.037 0.000 3.182 132 T HA 0.214 4.564 4.350 -0.000 0.000 0.277 132 T C 0.147 174.867 174.700 0.034 0.000 1.013 132 T CA 0.111 62.233 62.100 0.037 0.000 0.900 132 T CB -0.408 68.486 68.868 0.044 0.000 1.098 132 T HN 0.402 nan 8.240 nan 0.000 0.543 133 N N 1.704 120.423 118.700 0.031 0.000 2.727 133 N HA -0.173 4.566 4.740 -0.000 0.000 0.251 133 N C 1.115 176.641 175.510 0.028 0.000 1.040 133 N CA 1.037 54.103 53.050 0.026 0.000 0.712 133 N CB -1.691 36.809 38.487 0.021 0.000 0.912 133 N HN 1.079 nan 8.380 nan 0.000 0.545 134 G N -0.348 108.473 108.800 0.035 0.000 2.180 134 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.263 134 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.263 134 G C 0.902 175.824 174.900 0.035 0.000 0.989 134 G CA 1.314 46.435 45.100 0.035 0.000 0.692 134 G HN 0.646 nan 8.290 nan 0.000 0.526 135 K N -0.191 120.233 120.400 0.039 0.000 2.098 135 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 135 K C 0.346 176.979 176.600 0.055 0.000 1.051 135 K CA 0.657 56.967 56.287 0.039 0.000 0.957 135 K CB 0.021 32.543 32.500 0.036 0.000 0.738 135 K HN 0.324 nan 8.250 nan 0.000 0.447 136 D N 0.644 121.086 120.400 0.070 0.000 2.389 136 D HA 0.070 4.710 4.640 -0.000 0.000 0.247 136 D C 0.331 176.714 176.300 0.139 0.000 1.128 136 D CA 0.398 54.453 54.000 0.091 0.000 0.884 136 D CB 1.133 41.982 40.800 0.081 0.000 1.194 136 D HN 0.124 nan 8.370 nan 0.000 0.441 137 R N 0.594 121.191 120.500 0.161 0.000 2.541 137 R HA 0.226 4.566 4.340 -0.000 0.000 0.332 137 R C -0.724 175.785 176.300 0.348 0.000 0.951 137 R CA -0.129 56.099 56.100 0.214 0.000 1.136 137 R CB 1.087 31.458 30.300 0.118 0.000 1.449 137 R HN 0.147 nan 8.270 nan 0.000 0.531 138 V N 1.922 121.997 119.914 0.268 0.000 2.709 138 V HA 0.459 4.579 4.120 -0.000 0.000 0.308 138 V C -0.772 175.307 176.094 -0.024 0.000 1.062 138 V CA -0.830 61.611 62.300 0.235 0.000 0.901 138 V CB 2.778 34.693 31.823 0.153 0.000 1.003 138 V HN 0.024 nan 8.190 nan 0.000 0.425 139 I N 4.881 125.378 120.570 -0.121 0.000 2.447 139 I HA 0.527 4.697 4.170 -0.000 0.000 0.287 139 I C -0.429 175.438 176.117 -0.418 0.000 1.023 139 I CA -0.304 60.677 61.300 -0.532 0.000 1.083 139 I CB 1.629 39.096 38.000 -0.888 0.000 1.245 139 I HN 0.670 nan 8.210 nan 0.000 0.434 140 M N 6.820 126.103 119.600 -0.528 0.000 2.326 140 M HA 0.423 4.903 4.480 -0.000 0.000 0.306 140 M C -1.814 174.236 176.300 -0.416 0.000 1.054 140 M CA -0.524 54.613 55.300 -0.271 0.000 0.922 140 M CB 2.170 34.722 32.600 -0.081 0.000 1.632 140 M HN 0.648 nan 8.290 nan 0.000 0.436 141 H N 4.823 123.743 119.070 -0.250 0.000 2.529 141 H HA 0.735 5.291 4.556 -0.000 0.000 0.348 141 H C -1.489 173.782 175.328 -0.095 0.000 1.079 141 H CA -0.576 55.331 56.048 -0.234 0.000 1.198 141 H CB 1.315 31.030 29.762 -0.079 0.000 1.521 141 H HN 0.958 nan 8.280 nan 0.000 0.514 142 C N 2.914 121.781 119.300 -0.722 0.000 3.318 142 C HA 0.459 4.919 4.460 -0.000 0.000 0.322 142 C C -0.645 174.128 174.990 -0.363 0.000 1.398 142 C CA -0.969 57.702 59.018 -0.578 0.000 1.339 142 C CB 1.121 28.756 27.740 -0.175 0.000 1.668 142 C HN 1.023 nan 8.230 nan 0.000 0.462 143 H N 1.106 120.007 119.070 -0.282 0.000 2.565 143 H HA 0.508 5.064 4.556 -0.000 0.000 0.231 143 H C 0.745 175.978 175.328 -0.158 0.000 1.692 143 H CA -0.014 55.956 56.048 -0.130 0.000 1.269 143 H CB 0.419 30.186 29.762 0.009 0.000 1.615 143 H HN 0.936 nan 8.280 nan 0.000 0.554 144 A N 2.248 124.880 122.820 -0.313 0.000 2.496 144 A HA -0.020 4.300 4.320 -0.000 0.000 0.278 144 A C 1.572 179.038 177.584 -0.196 0.000 1.137 144 A CA -0.146 51.502 52.037 -0.648 0.000 0.805 144 A CB -0.136 18.373 19.000 -0.818 0.000 1.077 144 A HN 0.695 nan 8.150 nan 0.000 0.513 145 T N 2.711 117.264 114.554 -0.002 0.000 2.565 145 T HA -0.230 4.120 4.350 -0.000 0.000 0.265 145 T C 1.787 176.533 174.700 0.075 0.000 1.082 145 T CA 2.132 64.289 62.100 0.096 0.000 1.173 145 T CB -0.347 68.617 68.868 0.160 0.000 0.864 145 T HN 0.789 nan 8.240 nan 0.000 0.425 146 N N 0.839 119.574 118.700 0.059 0.000 2.188 146 N HA -0.013 4.727 4.740 -0.000 0.000 0.184 146 N C 1.784 177.346 175.510 0.086 0.000 1.018 146 N CA 0.654 53.745 53.050 0.067 0.000 0.858 146 N CB -0.356 38.162 38.487 0.051 0.000 0.989 146 N HN 0.144 nan 8.380 nan 0.000 0.426 147 L N 1.806 123.046 121.223 0.029 0.000 2.046 147 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 147 L C 2.207 179.152 176.870 0.125 0.000 1.077 147 L CA 1.058 55.932 54.840 0.056 0.000 0.747 147 L CB -0.914 41.082 42.059 -0.105 0.000 0.896 147 L HN 0.115 nan 8.230 nan 0.000 0.432 148 I N -0.977 119.658 120.570 0.108 0.000 2.142 148 I HA -0.318 3.852 4.170 -0.000 0.000 0.240 148 I C 2.570 178.926 176.117 0.399 0.000 1.078 148 I CA 1.232 62.660 61.300 0.213 0.000 1.343 148 I CB -0.539 37.591 38.000 0.217 0.000 1.046 148 I HN 0.223 nan 8.210 nan 0.000 0.405 149 A N 0.940 123.945 122.820 0.309 0.000 1.917 149 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 149 A C 2.299 180.121 177.584 0.397 0.000 1.182 149 A CA 1.554 53.776 52.037 0.308 0.000 0.633 149 A CB -0.961 18.128 19.000 0.147 0.000 0.819 149 A HN 0.423 nan 8.150 nan 0.000 0.448 150 L N 0.090 121.509 121.223 0.328 0.000 2.191 150 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 150 L C 2.740 179.847 176.870 0.394 0.000 1.103 150 L CA 1.627 56.655 54.840 0.313 0.000 0.769 150 L CB -0.804 41.407 42.059 0.253 0.000 0.908 150 L HN 0.684 nan 8.230 nan 0.000 0.438 151 T N -4.383 110.431 114.554 0.433 0.000 3.113 151 T HA -0.154 4.196 4.350 -0.000 0.000 0.263 151 T C 1.253 176.093 174.700 0.234 0.000 1.143 151 T CA 0.756 63.004 62.100 0.248 0.000 1.090 151 T CB -0.333 68.423 68.868 -0.187 0.000 0.922 151 T HN 0.289 nan 8.240 nan 0.000 0.521 152 Y N 0.819 121.336 120.300 0.362 0.000 2.478 152 Y HA 0.357 4.907 4.550 -0.000 0.000 0.261 152 Y C 2.334 178.346 175.900 0.187 0.000 1.127 152 Y CA -0.166 58.152 58.100 0.363 0.000 1.288 152 Y CB 0.551 39.155 38.460 0.240 0.000 1.084 152 Y HN 0.320 nan 8.280 nan 0.000 0.530 153 V N -3.923 116.160 119.914 0.281 0.000 3.572 153 V HA 0.320 4.440 4.120 -0.000 0.000 0.260 153 V C 0.295 176.394 176.094 0.008 0.000 1.324 153 V CA -0.120 62.250 62.300 0.118 0.000 1.068 153 V CB -0.038 31.833 31.823 0.080 0.000 0.837 153 V HN -0.016 nan 8.190 nan 0.000 0.450 154 L N 1.449 122.675 121.223 0.004 0.000 2.360 154 L HA 0.508 4.848 4.340 -0.000 0.000 0.271 154 L C 0.366 177.244 176.870 0.013 0.000 1.057 154 L CA -0.405 54.366 54.840 -0.116 0.000 0.803 154 L CB 1.698 43.495 42.059 -0.436 0.000 1.207 154 L HN 0.224 nan 8.230 nan 0.000 0.445 155 E N 1.701 121.896 120.200 -0.008 0.000 2.417 155 E HA -0.055 4.295 4.350 -0.000 0.000 0.261 155 E C -0.248 176.433 176.600 0.136 0.000 1.000 155 E CA 0.036 56.464 56.400 0.047 0.000 0.919 155 E CB 0.274 29.983 29.700 0.015 0.000 0.955 155 E HN 0.480 nan 8.360 nan 0.000 0.455 156 N N 4.597 123.371 118.700 0.123 0.000 3.127 156 N HA -0.026 4.714 4.740 -0.000 0.000 0.317 156 N C -1.120 174.418 175.510 0.046 0.000 1.242 156 N CA -0.032 53.081 53.050 0.104 0.000 1.203 156 N CB 0.154 38.631 38.487 -0.015 0.000 1.462 156 N HN 0.369 nan 8.380 nan 0.000 0.546 157 D N -0.994 119.460 120.400 0.090 0.000 2.629 157 D HA 0.192 4.832 4.640 -0.000 0.000 0.250 157 D C 0.947 177.260 176.300 0.022 0.000 1.126 157 D CA -0.609 53.409 54.000 0.029 0.000 0.852 157 D CB 1.352 42.167 40.800 0.026 0.000 1.335 157 D HN -0.106 nan 8.370 nan 0.000 0.518 158 T N 2.192 116.715 114.554 -0.051 0.000 2.624 158 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 158 T C 1.845 176.493 174.700 -0.087 0.000 1.041 158 T CA 1.956 63.988 62.100 -0.113 0.000 1.159 158 T CB -0.341 68.441 68.868 -0.144 0.000 0.863 158 T HN 0.591 nan 8.240 nan 0.000 0.434 159 A N 0.610 123.397 122.820 -0.055 0.000 1.877 159 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 159 A C 2.621 180.156 177.584 -0.082 0.000 1.186 159 A CA 1.549 53.542 52.037 -0.073 0.000 0.620 159 A CB -0.976 18.008 19.000 -0.027 0.000 0.822 159 A HN 0.369 nan 8.150 nan 0.000 0.443 160 V N -1.674 118.223 119.914 -0.029 0.000 2.358 160 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 160 V C 2.260 178.336 176.094 -0.030 0.000 1.047 160 V CA 1.975 64.258 62.300 -0.028 0.000 1.035 160 V CB -0.840 30.975 31.823 -0.013 0.000 0.658 160 V HN 0.557 nan 8.190 nan 0.000 0.452 161 F N 1.080 120.960 119.950 -0.116 0.000 2.113 161 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 161 F C 2.578 178.275 175.800 -0.171 0.000 1.103 161 F CA 2.138 60.071 58.000 -0.111 0.000 1.248 161 F CB -0.649 38.276 39.000 -0.124 0.000 0.999 161 F HN 0.076 nan 8.300 nan 0.000 0.475 162 T N -0.121 114.411 114.554 -0.036 0.000 2.665 162 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 162 T C 1.975 176.313 174.700 -0.602 0.000 1.035 162 T CA 1.846 63.725 62.100 -0.368 0.000 1.151 162 T CB -0.319 68.196 68.868 -0.587 0.000 0.862 162 T HN 0.093 nan 8.240 nan 0.000 0.438 163 R N 1.171 121.421 120.500 -0.417 0.000 2.091 163 R HA -0.075 4.265 4.340 -0.000 0.000 0.238 163 R C 2.404 178.697 176.300 -0.012 0.000 1.136 163 R CA 1.511 57.497 56.100 -0.189 0.000 0.959 163 R CB -0.576 29.688 30.300 -0.060 0.000 0.856 163 R HN 0.249 nan 8.270 nan 0.000 0.437 164 Q N 0.379 120.158 119.800 -0.035 0.000 2.084 164 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 164 Q C 2.264 178.301 176.000 0.062 0.000 0.978 164 Q CA 1.666 57.476 55.803 0.012 0.000 0.844 164 Q CB -0.275 28.427 28.738 -0.061 0.000 0.898 164 Q HN 0.434 nan 8.270 nan 0.000 0.426 165 L N -1.270 120.007 121.223 0.091 0.000 2.093 165 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 165 L C 2.264 179.313 176.870 0.299 0.000 1.085 165 L CA 0.758 55.730 54.840 0.221 0.000 0.755 165 L CB -0.478 41.795 42.059 0.357 0.000 0.904 165 L HN 0.279 nan 8.230 nan 0.000 0.435 166 W N 0.901 122.247 121.300 0.077 0.000 2.363 166 W HA -0.137 4.523 4.660 -0.000 0.000 0.296 166 W C 2.509 179.004 176.519 -0.041 0.000 1.212 166 W CA 0.775 58.084 57.345 -0.059 0.000 1.260 166 W CB -0.661 28.762 29.460 -0.062 0.000 1.131 166 W HN 0.251 nan 8.180 nan 0.000 0.530 167 E N -1.015 119.327 120.200 0.238 0.000 2.204 167 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 167 E C 2.367 179.014 176.600 0.077 0.000 0.989 167 E CA 1.035 57.513 56.400 0.130 0.000 0.824 167 E CB -0.600 29.166 29.700 0.111 0.000 0.756 167 E HN 0.208 nan 8.360 nan 0.000 0.477 168 G N 0.064 108.911 108.800 0.078 0.000 2.559 168 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.216 168 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.216 168 G C 0.350 175.272 174.900 0.037 0.000 1.126 168 G CA 0.300 45.422 45.100 0.035 0.000 0.778 168 G HN 0.047 nan 8.290 nan 0.000 0.543 169 S N -2.032 113.696 115.700 0.046 0.000 2.582 169 S HA 0.259 4.729 4.470 -0.000 0.000 0.287 169 S C 0.760 175.348 174.600 -0.019 0.000 1.146 169 S CA -0.483 57.729 58.200 0.020 0.000 0.941 169 S CB 1.222 64.445 63.200 0.038 0.000 1.115 169 S HN 0.073 nan 8.310 nan 0.000 0.458 170 T N 2.326 116.856 114.554 -0.039 0.000 2.680 170 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 170 T C 1.346 175.943 174.700 -0.171 0.000 1.033 170 T CA 1.830 63.880 62.100 -0.085 0.000 1.152 170 T CB -0.172 68.657 68.868 -0.064 0.000 0.859 170 T HN 0.654 nan 8.240 nan 0.000 0.452 171 E N -0.386 119.713 120.200 -0.167 0.000 2.481 171 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 171 E C 2.206 178.624 176.600 -0.305 0.000 1.047 171 E CA -0.040 56.208 56.400 -0.254 0.000 0.867 171 E CB -0.190 29.400 29.700 -0.184 0.000 0.858 171 E HN 0.487 nan 8.360 nan 0.000 0.513 172 C N 0.670 119.803 119.300 -0.280 0.000 2.413 172 C HA -0.164 4.296 4.460 -0.000 0.000 0.276 172 C C 2.558 177.008 174.990 -0.900 0.000 1.248 172 C CA 0.623 59.316 59.018 -0.542 0.000 1.742 172 C CB -0.834 26.747 27.740 -0.265 0.000 2.017 172 C HN 0.517 nan 8.230 nan 0.000 0.481 173 L N 0.455 121.194 121.223 -0.806 0.000 2.083 173 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 173 L C 2.401 178.851 176.870 -0.700 0.000 1.083 173 L CA 1.594 55.715 54.840 -1.198 0.000 0.752 173 L CB -0.219 41.084 42.059 -1.260 0.000 0.899 173 L HN 0.194 nan 8.230 nan 0.000 0.433 174 V N -0.962 118.621 119.914 -0.551 0.000 2.453 174 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 174 V C 2.390 178.327 176.094 -0.262 0.000 1.048 174 V CA 1.467 63.517 62.300 -0.417 0.000 1.049 174 V CB 0.021 31.482 31.823 -0.605 0.000 0.672 174 V HN 0.315 nan 8.190 nan 0.000 0.457 175 V N 0.038 119.796 119.914 -0.259 0.000 2.323 175 V HA -0.097 4.022 4.120 -0.000 0.000 0.244 175 V C 1.121 177.287 176.094 0.121 0.000 1.041 175 V CA 1.722 63.995 62.300 -0.047 0.000 1.025 175 V CB -0.567 31.291 31.823 0.058 0.000 0.656 175 V HN 0.703 nan 8.190 nan 0.000 0.451 176 F N -0.669 119.333 119.950 0.086 0.000 2.622 176 F HA 0.548 5.075 4.527 -0.000 0.000 0.338 176 F C -1.809 174.175 175.800 0.306 0.000 1.334 176 F CA -2.783 55.318 58.000 0.168 0.000 1.179 176 F CB 0.096 39.199 39.000 0.171 0.000 1.471 176 F HN -0.043 nan 8.300 nan 0.000 0.576 177 P HA -0.139 nan 4.420 nan 0.000 0.222 177 P C 0.316 177.862 177.300 0.411 0.000 1.147 177 P CA 1.237 64.421 63.100 0.140 0.000 0.790 177 P CB 0.419 32.109 31.700 -0.017 0.000 0.780 178 D N -0.199 120.423 120.400 0.370 0.000 2.349 178 D HA 0.164 4.804 4.640 -0.000 0.000 0.224 178 D C 1.445 178.038 176.300 0.488 0.000 1.029 178 D CA 0.912 55.113 54.000 0.335 0.000 0.879 178 D CB -0.083 40.834 40.800 0.194 0.000 0.906 178 D HN 0.202 nan 8.370 nan 0.000 0.528 179 G N -0.105 109.048 108.800 0.587 0.000 2.741 179 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.222 179 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.222 179 G C -0.472 174.554 174.900 0.210 0.000 1.364 179 G CA -0.386 44.947 45.100 0.388 0.000 0.866 179 G HN 0.151 nan 8.290 nan 0.000 0.555 180 V N 0.910 120.741 119.914 -0.139 0.000 2.448 180 V HA 0.712 4.832 4.120 -0.000 0.000 0.295 180 V C 1.107 176.818 176.094 -0.638 0.000 1.025 180 V CA 0.106 62.189 62.300 -0.362 0.000 0.859 180 V CB 1.352 32.967 31.823 -0.346 0.000 0.988 180 V HN 1.701 nan 8.190 nan 0.000 0.431 181 G N 5.144 113.490 108.800 -0.758 0.000 2.353 181 G HA2 0.590 4.550 3.960 -0.000 0.000 0.284 181 G HA3 0.590 4.550 3.960 -0.000 0.000 0.284 181 G C -0.576 174.098 174.900 -0.375 0.000 1.172 181 G CA -0.344 44.369 45.100 -0.646 0.000 0.854 181 G HN 0.474 nan 8.290 nan 0.000 0.485 182 I N 3.040 123.427 120.570 -0.305 0.000 2.382 182 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 182 I C 0.201 176.215 176.117 -0.171 0.000 1.002 182 I CA -0.594 60.540 61.300 -0.278 0.000 1.135 182 I CB 1.110 38.932 38.000 -0.296 0.000 1.288 182 I HN 0.233 nan 8.210 nan 0.000 0.448 183 L N 7.512 128.652 121.223 -0.138 0.000 2.416 183 L HA 0.528 4.868 4.340 -0.000 0.000 0.262 183 L C -1.922 174.866 176.870 -0.137 0.000 1.093 183 L CA -1.594 53.173 54.840 -0.122 0.000 0.801 183 L CB 1.284 43.265 42.059 -0.130 0.000 1.191 183 L HN 0.355 nan 8.230 nan 0.000 0.459 184 P HA -0.035 nan 4.420 nan 0.000 0.276 184 P C -1.056 176.206 177.300 -0.063 0.000 1.252 184 P CA -0.631 62.436 63.100 -0.056 0.000 0.802 184 P CB 0.563 32.253 31.700 -0.016 0.000 1.035 185 W N 2.601 123.820 121.300 -0.135 0.000 2.231 185 W HA 0.220 4.880 4.660 -0.000 0.000 0.341 185 W C -0.538 175.900 176.519 -0.136 0.000 1.298 185 W CA 0.695 57.973 57.345 -0.113 0.000 1.266 185 W CB 0.143 29.647 29.460 0.073 0.000 1.172 185 W HN 0.220 nan 8.180 nan 0.000 0.568 186 M N 5.177 124.082 119.600 -1.158 0.000 2.520 186 M HA 0.178 4.658 4.480 -0.000 0.000 0.283 186 M C -0.879 174.462 176.300 -1.599 0.000 1.237 186 M CA -1.240 53.425 55.300 -1.059 0.000 0.885 186 M CB 1.777 33.958 32.600 -0.699 0.000 1.727 186 M HN -0.049 nan 8.290 nan 0.000 0.468 187 V N 4.306 123.617 119.914 -1.005 0.000 2.493 187 V HA 0.096 4.216 4.120 -0.000 0.000 0.292 187 V C -1.826 173.940 176.094 -0.547 0.000 1.016 187 V CA -0.615 61.296 62.300 -0.648 0.000 1.097 187 V CB -0.196 31.491 31.823 -0.227 0.000 0.947 187 V HN 0.571 nan 8.190 nan 0.000 0.479 188 P HA 0.209 nan 4.420 nan 0.000 0.271 188 P C 0.746 177.936 177.300 -0.184 0.000 1.216 188 P CA 0.843 63.756 63.100 -0.312 0.000 0.776 188 P CB 1.099 32.766 31.700 -0.056 0.000 0.881 189 G N 1.317 110.015 108.800 -0.170 0.000 2.157 189 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.248 189 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.248 189 G C 0.274 175.108 174.900 -0.110 0.000 0.979 189 G CA 0.377 45.423 45.100 -0.090 0.000 0.650 189 G HN 0.913 nan 8.290 nan 0.000 0.529 190 T N -2.441 112.009 114.554 -0.172 0.000 2.934 190 T HA 0.585 4.935 4.350 -0.000 0.000 0.283 190 T C 0.937 175.555 174.700 -0.137 0.000 1.005 190 T CA 0.413 62.426 62.100 -0.144 0.000 1.041 190 T CB 1.609 70.374 68.868 -0.171 0.000 1.042 190 T HN -0.044 nan 8.240 nan 0.000 0.505 191 D N 0.983 121.324 120.400 -0.098 0.000 2.178 191 D HA 0.032 4.672 4.640 -0.000 0.000 0.201 191 D C 2.278 178.516 176.300 -0.105 0.000 0.980 191 D CA 1.424 55.377 54.000 -0.079 0.000 0.842 191 D CB -0.358 40.411 40.800 -0.051 0.000 0.948 191 D HN 0.708 nan 8.370 nan 0.000 0.472 192 A N 0.712 123.455 122.820 -0.127 0.000 1.877 192 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 192 A C 2.197 179.658 177.584 -0.206 0.000 1.186 192 A CA 0.938 52.888 52.037 -0.145 0.000 0.620 192 A CB -0.833 18.081 19.000 -0.145 0.000 0.822 192 A HN 0.302 nan 8.150 nan 0.000 0.443 193 I N -0.570 119.822 120.570 -0.296 0.000 2.226 193 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 193 I C 2.376 178.302 176.117 -0.318 0.000 1.100 193 I CA 1.404 62.441 61.300 -0.438 0.000 1.374 193 I CB -0.366 37.208 38.000 -0.710 0.000 1.057 193 I HN 0.349 nan 8.210 nan 0.000 0.413 194 G N -0.173 108.496 108.800 -0.219 0.000 2.418 194 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 194 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 194 G C 1.481 176.317 174.900 -0.107 0.000 1.158 194 G CA 0.330 45.351 45.100 -0.133 0.000 0.771 194 G HN 0.344 nan 8.290 nan 0.000 0.545 195 Q N 0.656 120.397 119.800 -0.099 0.000 1.993 195 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 195 Q C 3.051 179.004 176.000 -0.078 0.000 0.984 195 Q CA 1.539 57.301 55.803 -0.069 0.000 0.837 195 Q CB -1.002 27.699 28.738 -0.062 0.000 0.902 195 Q HN 0.413 nan 8.270 nan 0.000 0.423 196 A N 0.662 123.415 122.820 -0.111 0.000 1.908 196 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 196 A C 2.387 179.917 177.584 -0.090 0.000 1.181 196 A CA 2.183 54.157 52.037 -0.105 0.000 0.627 196 A CB -0.938 17.972 19.000 -0.150 0.000 0.818 196 A HN 0.423 nan 8.150 nan 0.000 0.445 197 T N 0.212 114.694 114.554 -0.119 0.000 2.708 197 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 197 T C 2.261 176.901 174.700 -0.100 0.000 1.037 197 T CA 1.671 63.695 62.100 -0.127 0.000 1.146 197 T CB -0.521 68.177 68.868 -0.283 0.000 0.865 197 T HN 0.625 nan 8.240 nan 0.000 0.435 198 A N 1.598 124.369 122.820 -0.082 0.000 1.908 198 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 198 A C 2.373 179.956 177.584 -0.001 0.000 1.181 198 A CA 1.328 53.354 52.037 -0.019 0.000 0.627 198 A CB -0.564 18.437 19.000 0.001 0.000 0.818 198 A HN 0.362 nan 8.150 nan 0.000 0.445 199 Q N -0.383 119.409 119.800 -0.013 0.000 2.124 199 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 199 Q C 1.854 177.863 176.000 0.015 0.000 0.977 199 Q CA 1.392 57.194 55.803 -0.002 0.000 0.850 199 Q CB -0.380 28.351 28.738 -0.011 0.000 0.901 199 Q HN 0.668 nan 8.270 nan 0.000 0.429 200 E N -0.004 120.213 120.200 0.028 0.000 2.150 200 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 200 E C 1.893 178.559 176.600 0.110 0.000 0.985 200 E CA 0.482 56.943 56.400 0.101 0.000 0.814 200 E CB -0.077 29.674 29.700 0.084 0.000 0.752 200 E HN 0.306 nan 8.360 nan 0.000 0.466 201 M N 0.599 120.236 119.600 0.062 0.000 2.358 201 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 201 M C 1.901 178.218 176.300 0.028 0.000 1.064 201 M CA 1.211 56.548 55.300 0.063 0.000 1.093 201 M CB -0.671 31.971 32.600 0.069 0.000 1.401 201 M HN 0.133 nan 8.290 nan 0.000 0.440 202 Q N -0.025 119.779 119.800 0.007 0.000 2.167 202 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 202 Q C 1.643 177.603 176.000 -0.068 0.000 0.970 202 Q CA 1.207 57.002 55.803 -0.015 0.000 0.855 202 Q CB 0.081 28.811 28.738 -0.012 0.000 0.911 202 Q HN 0.543 nan 8.270 nan 0.000 0.438 203 K N -1.106 119.204 120.400 -0.150 0.000 2.348 203 K HA 0.125 4.445 4.320 -0.000 0.000 0.194 203 K C -0.166 176.068 176.600 -0.609 0.000 1.052 203 K CA 0.325 56.375 56.287 -0.395 0.000 1.004 203 K CB 0.627 32.793 32.500 -0.558 0.000 0.873 203 K HN 0.186 nan 8.250 nan 0.000 0.523 204 H N -1.338 117.747 119.070 0.025 0.000 2.821 204 H HA 0.140 4.696 4.556 -0.000 0.000 0.373 204 H C 0.316 175.652 175.328 0.015 0.000 1.165 204 H CA -0.683 55.381 56.048 0.027 0.000 1.154 204 H CB 1.941 31.702 29.762 -0.002 0.000 1.765 204 H HN -0.073 nan 8.280 nan 0.000 0.549 205 S N 0.955 116.740 115.700 0.141 0.000 2.548 205 S HA 0.159 4.629 4.470 -0.000 0.000 0.215 205 S C 0.111 174.704 174.600 -0.011 0.000 0.976 205 S CA 0.074 58.309 58.200 0.059 0.000 0.908 205 S CB 0.235 63.475 63.200 0.066 0.000 0.781 205 S HN 0.237 nan 8.310 nan 0.000 0.519 206 L N 1.776 122.984 121.223 -0.025 0.000 2.410 206 L HA 0.684 5.024 4.340 -0.000 0.000 0.270 206 L C -1.260 175.512 176.870 -0.164 0.000 0.983 206 L CA -0.732 54.011 54.840 -0.162 0.000 0.822 206 L CB 2.146 44.003 42.059 -0.337 0.000 1.285 206 L HN 0.070 nan 8.230 nan 0.000 0.409 207 V N 5.230 125.038 119.914 -0.177 0.000 2.638 207 V HA 0.518 4.638 4.120 -0.000 0.000 0.306 207 V C -0.373 175.540 176.094 -0.302 0.000 1.052 207 V CA -0.677 61.502 62.300 -0.202 0.000 0.885 207 V CB 2.167 33.926 31.823 -0.106 0.000 0.999 207 V HN 0.521 nan 8.190 nan 0.000 0.424 208 L N 3.462 124.495 121.223 -0.317 0.000 2.309 208 L HA 0.519 4.859 4.340 -0.000 0.000 0.282 208 L C -1.169 175.643 176.870 -0.097 0.000 1.036 208 L CA -0.389 54.253 54.840 -0.329 0.000 0.806 208 L CB 1.711 43.457 42.059 -0.522 0.000 1.220 208 L HN 0.585 nan 8.230 nan 0.000 0.429 209 W N 3.596 124.700 121.300 -0.327 0.000 2.322 209 W HA 0.387 5.047 4.660 -0.000 0.000 0.321 209 W C -2.188 174.150 176.519 -0.302 0.000 0.991 209 W CA -3.264 53.882 57.345 -0.332 0.000 1.448 209 W CB 0.275 29.498 29.460 -0.394 0.000 1.239 209 W HN 0.171 nan 8.180 nan 0.000 0.399 210 P HA -0.129 nan 4.420 nan 0.000 0.263 210 P C -0.035 176.941 177.300 -0.541 0.000 1.168 210 P CA 0.830 63.501 63.100 -0.716 0.000 0.759 210 P CB 0.067 31.126 31.700 -1.068 0.000 0.782 211 F N -1.345 118.579 119.950 -0.043 0.000 3.084 211 F HA -0.307 4.220 4.527 -0.000 0.000 0.286 211 F C 1.072 177.026 175.800 0.257 0.000 0.855 211 F CA 1.040 59.044 58.000 0.006 0.000 1.091 211 F CB -2.290 36.647 39.000 -0.105 0.000 1.177 211 F HN 0.632 nan 8.300 nan 0.000 0.542 212 H N -1.734 117.435 119.070 0.165 0.000 1.997 212 H HA 0.554 5.110 4.556 -0.000 0.000 0.148 212 H C 1.238 176.560 175.328 -0.011 0.000 1.058 212 H CA 0.324 56.431 56.048 0.098 0.000 1.092 212 H CB 1.160 31.044 29.762 0.202 0.000 0.873 212 H HN 0.214 nan 8.280 nan 0.000 0.301 213 G N 0.866 109.773 108.800 0.179 0.000 2.435 213 G HA2 0.375 4.335 3.960 -0.000 0.000 0.296 213 G HA3 0.375 4.335 3.960 -0.000 0.000 0.296 213 G C -1.992 172.829 174.900 -0.131 0.000 1.240 213 G CA 0.112 45.244 45.100 0.055 0.000 0.872 213 G HN 0.338 nan 8.290 nan 0.000 0.480 214 V N -0.552 119.243 119.914 -0.198 0.000 3.001 214 V HA 0.894 5.014 4.120 -0.000 0.000 0.314 214 V C -1.720 174.216 176.094 -0.262 0.000 1.099 214 V CA -1.027 61.085 62.300 -0.314 0.000 0.989 214 V CB 1.964 33.569 31.823 -0.362 0.000 1.040 214 V HN 0.862 nan 8.190 nan 0.000 0.434 215 F N 3.158 122.785 119.950 -0.539 0.000 2.536 215 F HA 0.853 5.380 4.527 -0.000 0.000 0.322 215 F C 0.246 175.830 175.800 -0.361 0.000 1.144 215 F CA -0.094 57.599 58.000 -0.511 0.000 0.924 215 F CB 1.848 40.419 39.000 -0.715 0.000 1.181 215 F HN 0.684 nan 8.300 nan 0.000 0.438 216 G N 2.132 110.601 108.800 -0.551 0.000 2.519 216 G HA2 0.556 4.516 3.960 -0.000 0.000 0.307 216 G HA3 0.556 4.516 3.960 -0.000 0.000 0.307 216 G C -1.766 172.916 174.900 -0.363 0.000 1.266 216 G CA -0.841 44.046 45.100 -0.356 0.000 0.970 216 G HN 0.660 nan 8.290 nan 0.000 0.481 217 S N -0.815 114.770 115.700 -0.192 0.000 2.548 217 S HA 0.918 5.388 4.470 -0.000 0.000 0.286 217 S C -0.060 174.515 174.600 -0.042 0.000 1.098 217 S CA 0.168 58.286 58.200 -0.136 0.000 0.930 217 S CB 1.674 64.819 63.200 -0.092 0.000 1.070 217 S HN 1.786 nan 8.310 nan 0.000 0.480 218 G N 2.495 111.294 108.800 -0.001 0.000 2.559 218 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 218 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 218 G C -2.816 172.127 174.900 0.070 0.000 1.424 218 G CA -0.864 44.261 45.100 0.042 0.000 0.786 218 G HN 0.413 nan 8.290 nan 0.000 0.485 219 P HA 0.045 nan 4.420 nan 0.000 0.217 219 P C 0.900 178.254 177.300 0.090 0.000 1.151 219 P CA 1.590 64.734 63.100 0.074 0.000 0.828 219 P CB 0.211 31.944 31.700 0.054 0.000 0.788 220 T N -4.663 109.950 114.554 0.098 0.000 2.887 220 T HA 0.377 4.727 4.350 -0.000 0.000 0.292 220 T C 0.852 175.642 174.700 0.149 0.000 1.087 220 T CA -0.845 61.330 62.100 0.125 0.000 1.009 220 T CB 0.865 69.790 68.868 0.094 0.000 1.203 220 T HN -0.307 nan 8.240 nan 0.000 0.518 221 L N 0.901 122.233 121.223 0.181 0.000 2.012 221 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 221 L C 2.214 179.192 176.870 0.180 0.000 1.073 221 L CA 1.871 56.819 54.840 0.180 0.000 0.748 221 L CB -1.346 40.819 42.059 0.176 0.000 0.891 221 L HN 0.756 nan 8.230 nan 0.000 0.431 222 D N -0.836 119.649 120.400 0.143 0.000 2.117 222 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 222 D C 2.160 178.568 176.300 0.180 0.000 0.987 222 D CA 0.789 54.873 54.000 0.140 0.000 0.829 222 D CB 0.105 40.957 40.800 0.085 0.000 0.961 222 D HN 0.267 nan 8.370 nan 0.000 0.460 223 E N 0.079 120.363 120.200 0.139 0.000 2.077 223 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 223 E C 2.144 178.824 176.600 0.134 0.000 0.989 223 E CA 0.938 57.413 56.400 0.124 0.000 0.800 223 E CB -0.466 29.289 29.700 0.093 0.000 0.746 223 E HN 0.305 nan 8.360 nan 0.000 0.452 224 T N 1.021 115.656 114.554 0.136 0.000 2.737 224 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 224 T C 1.717 176.492 174.700 0.126 0.000 1.038 224 T CA 0.995 63.153 62.100 0.096 0.000 1.144 224 T CB -0.528 68.384 68.868 0.074 0.000 0.866 224 T HN 0.147 nan 8.240 nan 0.000 0.434 225 F N 2.124 122.119 119.950 0.075 0.000 2.126 225 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 225 F C 2.439 178.321 175.800 0.138 0.000 1.096 225 F CA 1.415 59.494 58.000 0.131 0.000 1.255 225 F CB -0.682 38.406 39.000 0.146 0.000 0.997 225 F HN 0.195 nan 8.300 nan 0.000 0.479 226 G N 0.472 109.499 108.800 0.378 0.000 2.442 226 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 226 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 226 G C 1.544 176.528 174.900 0.140 0.000 1.141 226 G CA 1.003 46.264 45.100 0.268 0.000 0.763 226 G HN 0.452 nan 8.290 nan 0.000 0.554 227 L N 0.651 121.929 121.223 0.092 0.000 1.994 227 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 227 L C 2.655 179.488 176.870 -0.062 0.000 1.071 227 L CA 1.493 56.363 54.840 0.050 0.000 0.745 227 L CB -0.458 41.612 42.059 0.017 0.000 0.892 227 L HN 0.245 nan 8.230 nan 0.000 0.431 228 I N -0.216 120.254 120.570 -0.166 0.000 2.226 228 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 228 I C 2.199 178.118 176.117 -0.330 0.000 1.100 228 I CA 1.658 62.755 61.300 -0.339 0.000 1.374 228 I CB -0.501 37.219 38.000 -0.467 0.000 1.057 228 I HN 0.385 nan 8.210 nan 0.000 0.413 229 D N 0.469 120.760 120.400 -0.181 0.000 2.144 229 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 229 D C 2.081 178.429 176.300 0.080 0.000 0.984 229 D CA 1.480 55.514 54.000 0.056 0.000 0.834 229 D CB 0.070 41.000 40.800 0.217 0.000 0.955 229 D HN 0.167 nan 8.370 nan 0.000 0.465 230 T N -0.435 114.172 114.554 0.088 0.000 2.708 230 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 230 T C 1.926 176.727 174.700 0.169 0.000 1.037 230 T CA 1.608 63.800 62.100 0.154 0.000 1.146 230 T CB -0.496 68.508 68.868 0.227 0.000 0.865 230 T HN 0.245 nan 8.240 nan 0.000 0.435 231 A N 1.453 124.323 122.820 0.082 0.000 1.902 231 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 231 A C 2.191 179.762 177.584 -0.021 0.000 1.181 231 A CA 2.043 54.081 52.037 0.003 0.000 0.623 231 A CB -0.617 18.175 19.000 -0.346 0.000 0.818 231 A HN 0.491 nan 8.150 nan 0.000 0.443 232 E N 0.178 120.312 120.200 -0.111 0.000 2.150 232 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 232 E C 1.896 178.514 176.600 0.031 0.000 0.985 232 E CA 1.751 58.089 56.400 -0.103 0.000 0.814 232 E CB -0.150 29.393 29.700 -0.262 0.000 0.752 232 E HN 0.448 nan 8.360 nan 0.000 0.466 233 K N 0.017 120.462 120.400 0.075 0.000 2.057 233 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 233 K C 2.206 178.845 176.600 0.066 0.000 1.050 233 K CA 1.611 57.952 56.287 0.091 0.000 0.935 233 K CB -0.898 31.665 32.500 0.105 0.000 0.715 233 K HN 0.100 nan 8.250 nan 0.000 0.439 234 S N -0.375 115.375 115.700 0.084 0.000 2.356 234 S HA -0.087 4.383 4.470 -0.000 0.000 0.223 234 S C 1.992 176.610 174.600 0.029 0.000 1.032 234 S CA 1.382 59.628 58.200 0.077 0.000 1.005 234 S CB -0.633 62.661 63.200 0.157 0.000 0.867 234 S HN 0.448 nan 8.310 nan 0.000 0.449 235 A N 1.087 123.930 122.820 0.040 0.000 1.908 235 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 235 A C 2.187 179.759 177.584 -0.022 0.000 1.181 235 A CA 2.034 54.079 52.037 0.014 0.000 0.627 235 A CB -1.072 17.954 19.000 0.045 0.000 0.818 235 A HN 0.777 nan 8.150 nan 0.000 0.445 236 Q N -0.312 119.492 119.800 0.007 0.000 2.084 236 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 236 Q C 1.897 177.878 176.000 -0.032 0.000 0.978 236 Q CA 2.061 57.869 55.803 0.008 0.000 0.844 236 Q CB -0.231 28.534 28.738 0.046 0.000 0.898 236 Q HN 0.395 nan 8.270 nan 0.000 0.426 237 V N 1.007 120.897 119.914 -0.040 0.000 2.358 237 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 237 V C 2.334 178.332 176.094 -0.160 0.000 1.047 237 V CA 1.458 63.718 62.300 -0.066 0.000 1.035 237 V CB -0.456 31.344 31.823 -0.039 0.000 0.658 237 V HN 0.396 nan 8.190 nan 0.000 0.452 238 L N -0.602 120.476 121.223 -0.242 0.000 2.046 238 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 238 L C 2.495 178.947 176.870 -0.696 0.000 1.077 238 L CA 1.114 55.611 54.840 -0.571 0.000 0.747 238 L CB -0.707 41.007 42.059 -0.575 0.000 0.896 238 L HN 0.185 nan 8.230 nan 0.000 0.432 239 V N 0.084 119.804 119.914 -0.323 0.000 2.332 239 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 239 V C 2.505 178.545 176.094 -0.090 0.000 1.055 239 V CA 1.851 64.068 62.300 -0.139 0.000 1.038 239 V CB -0.522 31.285 31.823 -0.026 0.000 0.651 239 V HN 0.438 nan 8.190 nan 0.000 0.450 240 K N -0.528 119.814 120.400 -0.096 0.000 2.025 240 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 240 K C 2.074 178.648 176.600 -0.043 0.000 1.049 240 K CA 1.364 57.623 56.287 -0.047 0.000 0.933 240 K CB -0.429 32.049 32.500 -0.038 0.000 0.714 240 K HN 0.315 nan 8.250 nan 0.000 0.438 241 V N 1.033 120.883 119.914 -0.107 0.000 2.233 241 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 241 V C 2.051 178.189 176.094 0.073 0.000 1.050 241 V CA 1.766 64.034 62.300 -0.054 0.000 1.010 241 V CB -0.693 31.059 31.823 -0.118 0.000 0.637 241 V HN 0.325 nan 8.190 nan 0.000 0.444 242 Y N 0.229 120.528 120.300 -0.002 0.000 2.207 242 Y HA -0.249 4.301 4.550 -0.000 0.000 0.287 242 Y C 2.827 178.726 175.900 -0.002 0.000 1.156 242 Y CA 0.970 59.067 58.100 -0.006 0.000 1.182 242 Y CB -0.343 38.111 38.460 -0.010 0.000 0.979 242 Y HN 0.231 nan 8.280 nan 0.000 0.521 243 S N -0.048 115.741 115.700 0.150 0.000 2.447 243 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 243 S C 1.569 176.204 174.600 0.059 0.000 1.006 243 S CA 0.990 59.240 58.200 0.084 0.000 0.957 243 S CB -0.207 63.023 63.200 0.051 0.000 0.773 243 S HN 0.432 nan 8.310 nan 0.000 0.507 244 M N 0.014 119.650 119.600 0.060 0.000 2.495 244 M HA 0.209 4.689 4.480 -0.000 0.000 0.237 244 M C 1.433 177.761 176.300 0.047 0.000 1.131 244 M CA 0.389 55.714 55.300 0.042 0.000 1.032 244 M CB 0.601 33.220 32.600 0.031 0.000 1.513 244 M HN 0.469 nan 8.290 nan 0.000 0.488 245 G N 0.163 109.003 108.800 0.066 0.000 2.205 245 G HA2 0.009 3.969 3.960 -0.000 0.000 0.180 245 G HA3 0.009 3.969 3.960 -0.000 0.000 0.180 245 G C 0.356 175.296 174.900 0.067 0.000 1.004 245 G CA -0.381 44.751 45.100 0.053 0.000 0.670 245 G HN 0.866 nan 8.290 nan 0.000 0.496 246 G N -0.667 108.204 108.800 0.119 0.000 2.570 246 G HA2 0.268 4.228 3.960 -0.000 0.000 0.686 246 G HA3 0.268 4.228 3.960 -0.000 0.000 0.686 246 G C -0.078 174.891 174.900 0.114 0.000 1.257 246 G CA -0.134 45.056 45.100 0.150 0.000 0.846 246 G HN 0.982 nan 8.290 nan 0.000 0.627 247 M N 0.649 120.325 119.600 0.127 0.000 2.252 247 M HA 0.206 4.686 4.480 -0.000 0.000 0.348 247 M C 1.504 177.836 176.300 0.053 0.000 1.334 247 M CA 0.507 55.857 55.300 0.083 0.000 1.071 247 M CB 0.873 33.526 32.600 0.090 0.000 1.763 247 M HN 0.645 nan 8.290 nan 0.000 0.452 248 K N 1.161 121.585 120.400 0.040 0.000 2.202 248 K HA 0.021 4.341 4.320 -0.000 0.000 0.201 248 K C 0.450 177.067 176.600 0.028 0.000 1.051 248 K CA 0.739 57.044 56.287 0.030 0.000 0.977 248 K CB 0.491 33.006 32.500 0.025 0.000 0.792 248 K HN 0.647 nan 8.250 nan 0.000 0.469 249 Q N -0.707 119.111 119.800 0.029 0.000 2.553 249 Q HA 0.442 4.782 4.340 -0.000 0.000 0.293 249 Q C -0.800 175.218 176.000 0.031 0.000 1.038 249 Q CA -0.723 55.096 55.803 0.027 0.000 0.777 249 Q CB 2.268 31.019 28.738 0.022 0.000 1.487 249 Q HN -0.032 nan 8.270 nan 0.000 0.426 250 T N -0.998 113.575 114.554 0.031 0.000 2.658 250 T HA 0.472 4.822 4.350 -0.000 0.000 0.305 250 T C -1.211 173.510 174.700 0.034 0.000 1.551 250 T CA -0.701 61.420 62.100 0.036 0.000 0.985 250 T CB 0.943 69.839 68.868 0.048 0.000 1.731 250 T HN 0.545 nan 8.240 nan 0.000 0.486 251 I N 3.410 124.003 120.570 0.038 0.000 2.471 251 I HA 0.280 4.450 4.170 -0.000 0.000 0.286 251 I C 1.204 177.347 176.117 0.043 0.000 1.079 251 I CA -0.362 60.959 61.300 0.034 0.000 1.398 251 I CB 1.191 39.209 38.000 0.031 0.000 1.403 251 I HN 0.694 nan 8.210 nan 0.000 0.530 252 S N 6.284 122.004 115.700 0.034 0.000 2.603 252 S HA 0.188 4.658 4.470 -0.000 0.000 0.268 252 S C 1.185 175.812 174.600 0.045 0.000 1.317 252 S CA -0.577 57.645 58.200 0.038 0.000 1.012 252 S CB 1.426 64.642 63.200 0.028 0.000 0.926 252 S HN 0.775 nan 8.310 nan 0.000 0.539 253 R N 0.973 121.504 120.500 0.052 0.000 2.083 253 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 253 R C 2.088 178.413 176.300 0.042 0.000 1.137 253 R CA 2.086 58.223 56.100 0.063 0.000 0.951 253 R CB -0.536 29.801 30.300 0.061 0.000 0.851 253 R HN 0.902 nan 8.270 nan 0.000 0.434 254 E N 0.067 120.285 120.200 0.031 0.000 2.085 254 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 254 E C 1.994 178.601 176.600 0.010 0.000 0.994 254 E CA 1.709 58.121 56.400 0.019 0.000 0.801 254 E CB -0.000 29.710 29.700 0.017 0.000 0.743 254 E HN 0.502 nan 8.360 nan 0.000 0.453 255 E N 0.458 120.665 120.200 0.011 0.000 2.077 255 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 255 E C 2.187 178.779 176.600 -0.014 0.000 0.989 255 E CA 0.718 57.120 56.400 0.003 0.000 0.800 255 E CB -0.026 29.679 29.700 0.008 0.000 0.746 255 E HN 0.230 nan 8.360 nan 0.000 0.452 256 L N 0.586 121.799 121.223 -0.017 0.000 2.083 256 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 256 L C 2.365 179.178 176.870 -0.096 0.000 1.083 256 L CA 0.884 55.680 54.840 -0.072 0.000 0.752 256 L CB -0.295 41.746 42.059 -0.030 0.000 0.899 256 L HN 0.192 nan 8.230 nan 0.000 0.433 257 I N -0.331 120.215 120.570 -0.040 0.000 2.252 257 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 257 I C 2.783 178.884 176.117 -0.027 0.000 1.102 257 I CA 1.083 62.364 61.300 -0.033 0.000 1.385 257 I CB -0.447 37.552 38.000 -0.001 0.000 1.064 257 I HN 0.189 nan 8.210 nan 0.000 0.414 258 A N 0.802 123.613 122.820 -0.014 0.000 1.902 258 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 258 A C 2.255 179.848 177.584 0.014 0.000 1.181 258 A CA 1.433 53.468 52.037 -0.003 0.000 0.623 258 A CB -0.779 18.222 19.000 0.002 0.000 0.818 258 A HN 0.374 nan 8.150 nan 0.000 0.443 259 L N 0.212 121.441 121.223 0.009 0.000 2.012 259 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 259 L C 2.395 179.319 176.870 0.089 0.000 1.073 259 L CA 2.453 57.330 54.840 0.062 0.000 0.748 259 L CB -1.122 40.905 42.059 -0.054 0.000 0.891 259 L HN 0.303 nan 8.230 nan 0.000 0.431 260 G N -0.812 107.963 108.800 -0.043 0.000 2.459 260 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 260 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 260 G C 1.686 176.597 174.900 0.018 0.000 1.183 260 G CA 0.961 46.028 45.100 -0.055 0.000 0.776 260 G HN 0.423 nan 8.290 nan 0.000 0.552 261 K N -0.075 120.327 120.400 0.003 0.000 2.063 261 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 261 K C 2.561 179.154 176.600 -0.011 0.000 1.048 261 K CA 1.336 57.621 56.287 -0.003 0.000 0.928 261 K CB -0.124 32.370 32.500 -0.011 0.000 0.713 261 K HN 0.148 nan 8.250 nan 0.000 0.442 262 R N 0.786 121.282 120.500 -0.007 0.000 2.083 262 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 262 R C 1.094 177.245 176.300 -0.248 0.000 1.137 262 R CA 1.637 57.661 56.100 -0.126 0.000 0.951 262 R CB -0.444 29.774 30.300 -0.137 0.000 0.851 262 R HN 0.100 nan 8.270 nan 0.000 0.434 263 F N 0.477 120.390 119.950 -0.062 0.000 2.663 263 F HA 0.356 4.883 4.527 -0.000 0.000 0.299 263 F C 1.158 176.927 175.800 -0.051 0.000 1.143 263 F CA 0.185 58.151 58.000 -0.057 0.000 1.387 263 F CB 0.173 39.130 39.000 -0.072 0.000 1.019 263 F HN 0.296 nan 8.300 nan 0.000 0.523 264 G N 1.636 110.468 108.800 0.053 0.000 2.412 264 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.297 264 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.297 264 G C -0.414 174.508 174.900 0.037 0.000 0.965 264 G CA 0.541 45.657 45.100 0.028 0.000 1.134 264 G HN 0.366 nan 8.290 nan 0.000 0.511 265 V N -0.188 119.745 119.914 0.031 0.000 2.876 265 V HA 0.859 4.979 4.120 -0.000 0.000 0.312 265 V C 0.222 176.309 176.094 -0.012 0.000 1.085 265 V CA 0.040 62.346 62.300 0.009 0.000 0.945 265 V CB 2.523 34.341 31.823 -0.009 0.000 1.017 265 V HN 0.780 nan 8.190 nan 0.000 0.428 266 T N 7.126 121.682 114.554 0.003 0.000 2.832 266 T HA 0.579 4.929 4.350 -0.000 0.000 0.313 266 T C -2.599 172.118 174.700 0.029 0.000 1.035 266 T CA -1.478 60.629 62.100 0.011 0.000 0.950 266 T CB 0.897 69.781 68.868 0.027 0.000 0.984 266 T HN 0.574 nan 8.240 nan 0.000 0.486 267 P HA 0.154 nan 4.420 nan 0.000 0.268 267 P C -0.241 177.219 177.300 0.267 0.000 1.205 267 P CA -0.760 62.368 63.100 0.046 0.000 0.771 267 P CB 0.333 31.916 31.700 -0.195 0.000 0.858 268 L N 3.025 124.541 121.223 0.488 0.000 2.700 268 L HA -0.019 4.321 4.340 -0.000 0.000 0.276 268 L C 1.398 178.447 176.870 0.298 0.000 1.200 268 L CA 0.540 55.589 54.840 0.349 0.000 0.951 268 L CB -0.599 41.653 42.059 0.323 0.000 1.226 268 L HN 0.560 nan 8.230 nan 0.000 0.489 269 A N 3.394 126.322 122.820 0.181 0.000 1.908 269 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 269 A C 2.244 179.901 177.584 0.122 0.000 1.181 269 A CA 1.936 54.057 52.037 0.140 0.000 0.627 269 A CB -0.908 18.148 19.000 0.093 0.000 0.818 269 A HN 1.010 nan 8.150 nan 0.000 0.445 270 S N 0.446 116.205 115.700 0.098 0.000 2.370 270 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 270 S C 2.051 176.684 174.600 0.055 0.000 1.033 270 S CA 1.527 59.766 58.200 0.066 0.000 1.011 270 S CB -0.852 62.378 63.200 0.050 0.000 0.852 270 S HN 1.079 nan 8.310 nan 0.000 0.457 271 A N 1.048 123.895 122.820 0.045 0.000 2.125 271 A HA 0.249 4.569 4.320 -0.000 0.000 0.219 271 A C 1.929 179.576 177.584 0.104 0.000 1.156 271 A CA 1.015 53.041 52.037 -0.020 0.000 0.671 271 A CB -0.599 18.214 19.000 -0.311 0.000 0.794 271 A HN 0.606 nan 8.150 nan 0.000 0.459 272 L N -1.299 120.025 121.223 0.167 0.000 2.872 272 L HA 0.388 4.728 4.340 -0.000 0.000 0.245 272 L C 0.602 177.531 176.870 0.099 0.000 1.211 272 L CA 0.258 55.197 54.840 0.165 0.000 1.013 272 L CB 0.431 42.606 42.059 0.195 0.000 1.326 272 L HN 0.316 nan 8.230 nan 0.000 0.525 273 A N 0.712 123.576 122.820 0.074 0.000 3.474 273 A HA 0.489 4.809 4.320 -0.000 0.000 0.251 273 A C -0.295 177.312 177.584 0.039 0.000 1.062 273 A CA -0.428 51.640 52.037 0.053 0.000 0.945 273 A CB 0.095 19.125 19.000 0.050 0.000 1.296 273 A HN 0.142 nan 8.150 nan 0.000 0.592 274 L N 0.000 121.244 121.223 0.035 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.853 54.840 0.022 0.000 0.813 274 L CB 0.000 42.069 42.059 0.018 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502