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 3o9n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNLDIAVYWG QNFDERSLEA TcDSGNYAYV IIGFLNTFGG GQTPALDISG DATA SEQUENCE HSPSGLEPQI KHcQSKNVKV LLSIGGPAGP YSLDSRSDAN DLAVYLFNNF DATA SEQUENCE LLPPGHSENN PFGNAVLDGI DFHIEHGGPS QYQLLANILS SFRLKGTEFA DATA SEQUENCE LTAAPQcVYP DPNLGTVINS ATFDAIWVQF YNNPQcSYSS GNAEALMNAW DATA SEQUENCE REWSMKARTK KVFLGFPAHP DAAGSGYMPP AKVKFHVFPA AKKSYKFGGI DATA SEQUENCE MLWDSYWDTV SQFSNKILGD GV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 1 G C 0.000 174.888 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 2 N N 0.579 119.275 118.700 -0.006 0.000 2.529 2 N HA 0.547 5.276 4.740 -0.020 0.000 0.278 2 N C -1.228 174.279 175.510 -0.005 0.000 1.146 2 N CA -0.151 52.899 53.050 0.000 0.000 0.980 2 N CB 1.379 39.873 38.487 0.011 0.000 1.124 2 N HN 0.320 nan 8.380 nan 0.000 0.458 3 L N 2.721 123.945 121.223 0.003 0.000 2.356 3 L HA 0.400 4.728 4.340 -0.020 0.000 0.277 3 L C -0.914 175.994 176.870 0.064 0.000 0.996 3 L CA -0.582 54.263 54.840 0.007 0.000 0.822 3 L CB 1.475 43.538 42.059 0.006 0.000 1.256 3 L HN 0.393 nan 8.230 nan 0.000 0.413 4 D N 5.085 125.534 120.400 0.081 0.000 2.232 4 D HA 0.507 5.135 4.640 -0.020 0.000 0.242 4 D C -0.525 175.986 176.300 0.351 0.000 1.093 4 D CA 0.313 54.452 54.000 0.231 0.000 0.845 4 D CB 1.451 42.451 40.800 0.332 0.000 1.124 4 D HN 0.322 nan 8.370 nan 0.000 0.467 5 I N 1.594 122.395 120.570 0.385 0.000 2.465 5 I HA 0.538 4.696 4.170 -0.020 0.000 0.291 5 I C -0.109 176.265 176.117 0.429 0.000 1.014 5 I CA -0.836 60.724 61.300 0.433 0.000 1.093 5 I CB 1.969 40.209 38.000 0.401 0.000 1.267 5 I HN 0.285 nan 8.210 nan 0.000 0.431 6 A N 5.698 128.665 122.820 0.244 0.000 2.337 6 A HA 0.869 5.177 4.320 -0.020 0.000 0.329 6 A C -1.139 176.338 177.584 -0.179 0.000 1.146 6 A CA -0.616 51.352 52.037 -0.116 0.000 0.800 6 A CB 1.811 20.294 19.000 -0.861 0.000 1.220 6 A HN 0.493 nan 8.150 nan 0.000 0.472 7 V N 2.215 121.939 119.914 -0.316 0.000 2.888 7 V HA 0.521 4.629 4.120 -0.020 0.000 0.309 7 V C -1.742 174.160 176.094 -0.319 0.000 1.114 7 V CA -0.602 61.523 62.300 -0.291 0.000 0.940 7 V CB 1.894 33.402 31.823 -0.526 0.000 1.021 7 V HN 0.829 nan 8.190 nan 0.000 0.426 8 Y N 4.394 124.603 120.300 -0.150 0.000 2.335 8 Y HA 0.410 4.949 4.550 -0.019 0.000 0.331 8 Y C -0.185 175.620 175.900 -0.160 0.000 1.094 8 Y CA 0.595 58.617 58.100 -0.130 0.000 1.253 8 Y CB 1.213 39.649 38.460 -0.040 0.000 1.203 8 Y HN 0.767 nan 8.280 nan 0.000 0.508 9 W N 2.344 123.547 121.300 -0.161 0.000 2.781 9 W HA 0.576 5.223 4.660 -0.021 0.000 0.345 9 W C 0.297 176.729 176.519 -0.145 0.000 1.085 9 W CA -0.318 56.918 57.345 -0.182 0.000 1.198 9 W CB 1.968 31.297 29.460 -0.219 0.000 1.423 9 W HN 0.655 nan 8.180 nan 0.000 0.532 10 G N 2.617 110.710 108.800 -1.178 0.000 2.168 10 G HA2 -0.293 3.655 3.960 -0.020 0.000 0.197 10 G HA3 -0.293 3.655 3.960 -0.020 0.000 0.197 10 G C 0.422 175.041 174.900 -0.468 0.000 0.997 10 G CA 0.248 44.818 45.100 -0.884 0.000 0.658 10 G HN 0.458 nan 8.290 nan 0.000 0.513 11 Q N 0.273 119.782 119.800 -0.485 0.000 2.403 11 Q HA 0.274 4.602 4.340 -0.020 0.000 0.203 11 Q C 0.688 176.445 176.000 -0.404 0.000 0.932 11 Q CA 0.514 56.118 55.803 -0.332 0.000 0.945 11 Q CB 0.477 29.005 28.738 -0.350 0.000 1.045 11 Q HN 0.589 nan 8.270 nan 0.000 0.511 12 N N -1.030 117.382 118.700 -0.481 0.000 2.452 12 N HA 0.009 4.737 4.740 -0.020 0.000 0.277 12 N C -0.669 174.621 175.510 -0.367 0.000 1.078 12 N CA -0.227 52.514 53.050 -0.516 0.000 0.947 12 N CB 0.516 38.387 38.487 -1.026 0.000 1.655 12 N HN -0.037 nan 8.380 nan 0.000 0.490 13 F N 2.909 122.568 119.950 -0.486 0.000 2.154 13 F HA -0.098 4.419 4.527 -0.017 0.000 0.301 13 F C 1.300 177.012 175.800 -0.146 0.000 1.087 13 F CA 1.665 59.390 58.000 -0.459 0.000 1.274 13 F CB 0.312 39.129 39.000 -0.305 0.000 1.009 13 F HN 0.527 nan 8.300 nan 0.000 0.485 14 D N 0.562 120.909 120.400 -0.088 0.000 2.325 14 D HA -0.025 4.603 4.640 -0.020 0.000 0.225 14 D C 0.403 176.717 176.300 0.023 0.000 1.096 14 D CA 0.170 54.140 54.000 -0.049 0.000 0.844 14 D CB -0.404 40.422 40.800 0.043 0.000 0.925 14 D HN 0.596 nan 8.370 nan 0.000 0.513 15 E N 0.735 120.950 120.200 0.025 0.000 2.349 15 E HA 0.141 4.480 4.350 -0.020 0.000 0.262 15 E C 0.339 176.995 176.600 0.094 0.000 1.088 15 E CA -0.863 55.599 56.400 0.104 0.000 0.899 15 E CB 1.419 31.116 29.700 -0.005 0.000 1.044 15 E HN -0.137 nan 8.360 nan 0.000 0.420 16 R N 1.585 122.145 120.500 0.101 0.000 2.523 16 R HA -0.056 4.272 4.340 -0.020 0.000 0.281 16 R C -0.079 176.350 176.300 0.216 0.000 0.969 16 R CA 0.410 56.574 56.100 0.106 0.000 1.093 16 R CB 0.285 30.642 30.300 0.095 0.000 0.917 16 R HN 0.736 nan 8.270 nan 0.000 0.408 17 S N 3.805 119.571 115.700 0.110 0.000 2.580 17 S HA -0.103 4.355 4.470 -0.020 0.000 0.261 17 S C 1.240 175.779 174.600 -0.101 0.000 1.366 17 S CA -0.542 57.698 58.200 0.068 0.000 0.996 17 S CB 0.602 63.764 63.200 -0.065 0.000 0.902 17 S HN 0.703 nan 8.310 nan 0.000 0.566 18 L N 1.269 122.150 121.223 -0.569 0.000 2.056 18 L HA -0.069 4.260 4.340 -0.020 0.000 0.207 18 L C 2.681 179.259 176.870 -0.487 0.000 1.078 18 L CA 2.354 56.569 54.840 -1.043 0.000 0.749 18 L CB -1.265 39.965 42.059 -1.383 0.000 0.901 18 L HN 0.983 nan 8.230 nan 0.000 0.433 19 E N -0.644 119.361 120.200 -0.325 0.000 2.106 19 E HA -0.176 4.162 4.350 -0.020 0.000 0.192 19 E C 1.945 178.483 176.600 -0.103 0.000 0.984 19 E CA 1.110 57.405 56.400 -0.175 0.000 0.806 19 E CB -0.560 28.974 29.700 -0.277 0.000 0.750 19 E HN 0.476 nan 8.360 nan 0.000 0.458 20 A N 1.245 123.999 122.820 -0.110 0.000 2.014 20 A HA -0.082 4.226 4.320 -0.020 0.000 0.218 20 A C 2.337 179.930 177.584 0.015 0.000 1.163 20 A CA 1.635 53.647 52.037 -0.041 0.000 0.652 20 A CB -0.787 18.195 19.000 -0.031 0.000 0.808 20 A HN 0.300 nan 8.150 nan 0.000 0.449 21 T N -0.876 113.673 114.554 -0.009 0.000 2.777 21 T HA -0.159 4.179 4.350 -0.020 0.000 0.266 21 T C 1.887 176.669 174.700 0.137 0.000 1.040 21 T CA 1.625 63.771 62.100 0.076 0.000 1.141 21 T CB -0.544 68.305 68.868 -0.031 0.000 0.868 21 T HN 0.585 nan 8.240 nan 0.000 0.444 22 c N 1.590 120.209 118.600 0.032 0.000 2.457 22 c HA -0.028 4.530 4.570 -0.020 0.000 0.278 22 c C 2.464 176.602 174.090 0.080 0.000 1.309 22 c CA 0.155 56.522 56.329 0.063 0.000 1.735 22 c CB -0.891 41.621 42.510 0.003 0.000 1.992 22 c HN 0.531 nan 8.230 nan 0.000 0.493 23 D N 1.232 121.685 120.400 0.087 0.000 2.310 23 D HA -0.084 4.544 4.640 -0.020 0.000 0.212 23 D C 2.241 178.566 176.300 0.043 0.000 0.965 23 D CA 1.445 55.493 54.000 0.081 0.000 0.879 23 D CB -0.291 40.555 40.800 0.076 0.000 0.921 23 D HN 0.647 nan 8.370 nan 0.000 0.510 24 S N -0.414 115.318 115.700 0.053 0.000 2.399 24 S HA -0.055 4.404 4.470 -0.020 0.000 0.231 24 S C 1.961 176.532 174.600 -0.049 0.000 1.022 24 S CA 1.468 59.675 58.200 0.012 0.000 0.983 24 S CB -0.323 62.901 63.200 0.039 0.000 0.803 24 S HN 0.319 nan 8.310 nan 0.000 0.480 25 G N 1.337 110.106 108.800 -0.051 0.000 2.159 25 G HA2 -0.303 3.645 3.960 -0.020 0.000 0.256 25 G HA3 -0.303 3.645 3.960 -0.020 0.000 0.256 25 G C 0.540 175.346 174.900 -0.158 0.000 0.977 25 G CA 0.430 45.485 45.100 -0.076 0.000 0.652 25 G HN 0.630 nan 8.290 nan 0.000 0.531 26 N N -1.024 117.458 118.700 -0.364 0.000 2.415 26 N HA 0.188 4.916 4.740 -0.020 0.000 0.176 26 N C 0.099 175.274 175.510 -0.558 0.000 1.042 26 N CA 0.483 53.183 53.050 -0.583 0.000 0.902 26 N CB 0.162 38.044 38.487 -1.009 0.000 0.986 26 N HN 0.577 nan 8.380 nan 0.000 0.447 27 Y N -1.131 119.196 120.300 0.044 0.000 2.468 27 Y HA 0.574 5.129 4.550 0.009 0.000 0.342 27 Y C 0.617 176.517 175.900 0.000 0.000 1.021 27 Y CA -1.092 57.036 58.100 0.048 0.000 1.079 27 Y CB 1.554 40.035 38.460 0.035 0.000 1.226 27 Y HN -0.206 nan 8.280 nan 0.000 0.460 28 A N 1.374 124.302 122.820 0.179 0.000 2.014 28 A HA 0.233 4.541 4.320 -0.020 0.000 0.210 28 A C -0.564 176.826 177.584 -0.323 0.000 1.188 28 A CA 0.695 52.690 52.037 -0.071 0.000 0.731 28 A CB -0.028 18.959 19.000 -0.021 0.000 0.858 28 A HN 0.711 nan 8.150 nan 0.000 0.464 29 Y N -1.387 118.948 120.300 0.058 0.000 2.406 29 Y HA 0.563 5.102 4.550 -0.018 0.000 0.340 29 Y C -0.601 175.202 175.900 -0.160 0.000 0.975 29 Y CA -0.979 57.090 58.100 -0.052 0.000 1.056 29 Y CB 2.182 40.568 38.460 -0.123 0.000 1.210 29 Y HN -0.158 nan 8.280 nan 0.000 0.448 30 V N 5.299 125.191 119.914 -0.038 0.000 2.409 30 V HA 0.438 4.546 4.120 -0.020 0.000 0.291 30 V C -0.386 175.614 176.094 -0.156 0.000 1.020 30 V CA -0.772 61.431 62.300 -0.161 0.000 0.848 30 V CB 1.393 33.108 31.823 -0.180 0.000 0.990 30 V HN 0.584 nan 8.190 nan 0.000 0.430 31 I N 5.972 126.380 120.570 -0.270 0.000 2.330 31 I HA 0.449 4.607 4.170 -0.020 0.000 0.289 31 I C -0.168 175.867 176.117 -0.136 0.000 1.001 31 I CA -0.365 60.766 61.300 -0.282 0.000 1.193 31 I CB 1.390 38.971 38.000 -0.697 0.000 1.345 31 I HN 0.407 nan 8.210 nan 0.000 0.461 32 I N 5.610 126.165 120.570 -0.024 0.000 2.396 32 I HA 0.337 4.495 4.170 -0.020 0.000 0.289 32 I C 0.831 176.917 176.117 -0.052 0.000 1.056 32 I CA 0.144 61.493 61.300 0.083 0.000 1.365 32 I CB 0.802 38.887 38.000 0.141 0.000 1.407 32 I HN 0.674 nan 8.210 nan 0.000 0.509 33 G N 6.164 114.822 108.800 -0.237 0.000 2.513 33 G HA2 0.758 4.707 3.960 -0.020 0.000 0.317 33 G HA3 0.758 4.707 3.960 -0.020 0.000 0.317 33 G C -1.316 173.357 174.900 -0.377 0.000 1.277 33 G CA -0.245 44.339 45.100 -0.860 0.000 0.955 33 G HN 0.344 nan 8.290 nan 0.000 0.484 34 F N 0.102 120.129 119.950 0.129 0.000 2.619 34 F HA 0.362 4.878 4.527 -0.018 0.000 0.308 34 F C -0.326 175.531 175.800 0.096 0.000 1.097 34 F CA -0.831 57.227 58.000 0.096 0.000 0.953 34 F CB 2.529 41.550 39.000 0.035 0.000 1.287 34 F HN 0.400 nan 8.300 nan 0.000 0.446 35 L N 4.228 125.606 121.223 0.259 0.000 2.401 35 L HA 0.308 4.636 4.340 -0.020 0.000 0.283 35 L C 0.705 177.729 176.870 0.256 0.000 1.151 35 L CA 0.125 55.105 54.840 0.233 0.000 0.942 35 L CB -0.344 41.825 42.059 0.183 0.000 1.283 35 L HN 0.627 nan 8.230 nan 0.000 0.442 36 N N 1.254 120.071 118.700 0.194 0.000 2.214 36 N HA 0.070 4.799 4.740 -0.020 0.000 0.214 36 N C -0.620 174.921 175.510 0.051 0.000 1.132 36 N CA -0.278 52.827 53.050 0.092 0.000 0.856 36 N CB 0.441 39.008 38.487 0.133 0.000 1.020 36 N HN 0.427 nan 8.380 nan 0.000 0.509 37 T N 1.568 116.162 114.554 0.068 0.000 2.890 37 T HA 0.582 4.920 4.350 -0.020 0.000 0.295 37 T C -1.315 173.444 174.700 0.098 0.000 0.993 37 T CA -0.519 61.584 62.100 0.005 0.000 0.979 37 T CB 0.595 69.496 68.868 0.054 0.000 0.967 37 T HN 0.272 nan 8.240 nan 0.000 0.441 38 F N -0.283 119.730 119.950 0.104 0.000 2.799 38 F HA 0.709 5.224 4.527 -0.020 0.000 0.316 38 F C 0.013 175.850 175.800 0.062 0.000 1.155 38 F CA -0.655 57.370 58.000 0.041 0.000 0.916 38 F CB 0.341 39.350 39.000 0.015 0.000 1.294 38 F HN 0.980 nan 8.300 nan 0.000 0.447 39 G N -0.098 108.907 108.800 0.341 0.000 2.846 39 G HA2 0.428 4.376 3.960 -0.020 0.000 0.660 39 G HA3 0.428 4.376 3.960 -0.020 0.000 0.660 39 G C 0.668 175.625 174.900 0.094 0.000 1.464 39 G CA 0.552 45.781 45.100 0.214 0.000 0.891 39 G HN 3.064 nan 8.290 nan 0.000 0.552 40 G N -1.132 107.705 108.800 0.061 0.000 2.221 40 G HA2 0.380 4.328 3.960 -0.020 0.000 0.265 40 G HA3 0.380 4.328 3.960 -0.020 0.000 0.265 40 G C 1.941 176.852 174.900 0.019 0.000 1.041 40 G CA 0.917 46.034 45.100 0.029 0.000 0.807 40 G HN 3.191 nan 8.290 nan 0.000 0.502 41 G N -2.028 106.786 108.800 0.023 0.000 2.176 41 G HA2 -0.237 3.711 3.960 -0.020 0.000 0.253 41 G HA3 -0.237 3.711 3.960 -0.020 0.000 0.253 41 G C 0.287 175.195 174.900 0.013 0.000 0.979 41 G CA 0.979 46.088 45.100 0.014 0.000 0.641 41 G HN 1.128 nan 8.290 nan 0.000 0.530 42 Q N 0.399 120.212 119.800 0.022 0.000 2.230 42 Q HA 0.554 4.882 4.340 -0.020 0.000 0.248 42 Q C 0.169 176.178 176.000 0.015 0.000 0.915 42 Q CA 0.041 55.856 55.803 0.019 0.000 0.900 42 Q CB 1.440 30.192 28.738 0.024 0.000 1.229 42 Q HN 0.157 nan 8.270 nan 0.000 0.439 43 T N 2.922 117.476 114.554 -0.001 0.000 2.889 43 T HA 0.311 4.649 4.350 -0.020 0.000 0.291 43 T C -2.243 172.438 174.700 -0.031 0.000 0.995 43 T CA -1.776 60.303 62.100 -0.035 0.000 1.092 43 T CB 0.585 69.439 68.868 -0.024 0.000 0.954 43 T HN 0.357 nan 8.240 nan 0.000 0.506 44 P HA 0.411 nan 4.420 nan 0.000 0.269 44 P C -1.454 175.869 177.300 0.039 0.000 1.209 44 P CA -0.374 62.688 63.100 -0.063 0.000 0.776 44 P CB 0.647 32.089 31.700 -0.430 0.000 0.876 45 A N 2.710 125.605 122.820 0.125 0.000 2.594 45 A HA 0.644 4.953 4.320 -0.020 0.000 0.295 45 A C -1.183 176.502 177.584 0.168 0.000 1.071 45 A CA -0.769 51.348 52.037 0.133 0.000 0.685 45 A CB 1.032 20.087 19.000 0.092 0.000 1.285 45 A HN 0.436 nan 8.150 nan 0.000 0.405 46 L N 1.208 122.531 121.223 0.166 0.000 2.322 46 L HA 0.531 4.859 4.340 -0.020 0.000 0.279 46 L C -0.640 176.328 176.870 0.164 0.000 1.036 46 L CA -0.576 54.373 54.840 0.182 0.000 0.807 46 L CB 1.668 43.848 42.059 0.201 0.000 1.226 46 L HN 0.729 nan 8.230 nan 0.000 0.433 47 D N 3.920 124.427 120.400 0.179 0.000 2.408 47 D HA 0.259 4.887 4.640 -0.020 0.000 0.261 47 D C -0.244 176.152 176.300 0.160 0.000 1.190 47 D CA -0.321 53.767 54.000 0.147 0.000 0.910 47 D CB 0.919 41.799 40.800 0.134 0.000 1.097 47 D HN 0.463 nan 8.370 nan 0.000 0.522 48 I N -0.029 120.630 120.570 0.149 0.000 3.376 48 I HA 0.282 4.440 4.170 -0.020 0.000 0.347 48 I C 0.089 176.219 176.117 0.021 0.000 1.453 48 I CA -0.701 60.682 61.300 0.140 0.000 1.044 48 I CB -0.022 38.147 38.000 0.281 0.000 1.668 48 I HN -0.003 nan 8.210 nan 0.000 0.490 49 S N 2.177 117.850 115.700 -0.044 0.000 3.549 49 S HA -0.218 4.240 4.470 -0.020 0.000 0.366 49 S C 1.484 175.977 174.600 -0.178 0.000 1.012 49 S CA 0.988 59.096 58.200 -0.153 0.000 1.141 49 S CB -1.649 61.392 63.200 -0.266 0.000 0.910 49 S HN 1.465 nan 8.310 nan 0.000 0.471 50 G N -0.229 108.539 108.800 -0.054 0.000 2.179 50 G HA2 -0.321 3.628 3.960 -0.020 0.000 0.260 50 G HA3 -0.321 3.628 3.960 -0.020 0.000 0.260 50 G C -0.082 174.944 174.900 0.209 0.000 0.977 50 G CA 0.409 45.529 45.100 0.035 0.000 0.641 50 G HN 0.787 nan 8.290 nan 0.000 0.533 51 H N 0.701 119.924 119.070 0.255 0.000 2.732 51 H HA 0.428 4.973 4.556 -0.018 0.000 0.351 51 H C 0.847 176.306 175.328 0.218 0.000 1.090 51 H CA 0.654 56.833 56.048 0.219 0.000 1.431 51 H CB 1.339 31.228 29.762 0.211 0.000 1.447 51 H HN 0.241 nan 8.280 nan 0.000 0.582 52 S N 3.582 119.472 115.700 0.316 0.000 2.465 52 S HA 0.051 4.510 4.470 -0.020 0.000 0.280 52 S C -1.417 173.334 174.600 0.251 0.000 1.232 52 S CA -1.249 57.092 58.200 0.236 0.000 1.066 52 S CB 0.510 63.813 63.200 0.173 0.000 0.929 52 S HN 0.389 nan 8.310 nan 0.000 0.494 53 P HA -0.091 nan 4.420 nan 0.000 0.215 53 P C 1.619 179.132 177.300 0.355 0.000 1.157 53 P CA 0.998 64.355 63.100 0.429 0.000 0.874 53 P CB 0.042 31.967 31.700 0.375 0.000 0.790 54 S N -1.222 114.614 115.700 0.225 0.000 2.399 54 S HA -0.076 4.382 4.470 -0.020 0.000 0.231 54 S C 2.087 176.740 174.600 0.089 0.000 1.022 54 S CA 1.404 59.694 58.200 0.150 0.000 0.983 54 S CB -1.332 61.929 63.200 0.102 0.000 0.803 54 S HN 0.239 nan 8.310 nan 0.000 0.480 55 G N 0.867 109.716 108.800 0.083 0.000 2.498 55 G HA2 -0.089 3.859 3.960 -0.020 0.000 0.219 55 G HA3 -0.089 3.859 3.960 -0.020 0.000 0.219 55 G C 1.166 176.047 174.900 -0.032 0.000 1.119 55 G CA 0.354 45.473 45.100 0.032 0.000 0.766 55 G HN 0.495 nan 8.290 nan 0.000 0.552 56 L N -0.062 121.125 121.223 -0.060 0.000 2.478 56 L HA 0.084 4.412 4.340 -0.020 0.000 0.223 56 L C 2.494 179.233 176.870 -0.218 0.000 1.140 56 L CA 0.488 55.193 54.840 -0.224 0.000 0.842 56 L CB -0.180 41.621 42.059 -0.431 0.000 0.953 56 L HN 0.376 nan 8.230 nan 0.000 0.452 57 E N 1.509 121.651 120.200 -0.096 0.000 2.021 57 E HA -0.228 4.110 4.350 -0.020 0.000 0.200 57 E C -0.608 175.949 176.600 -0.072 0.000 1.015 57 E CA 1.853 58.219 56.400 -0.057 0.000 0.824 57 E CB -0.599 29.103 29.700 0.003 0.000 0.762 57 E HN 0.275 nan 8.360 nan 0.000 0.454 58 P HA -0.155 nan 4.420 nan 0.000 0.220 58 P C 0.946 178.206 177.300 -0.066 0.000 1.148 58 P CA 1.396 64.464 63.100 -0.052 0.000 0.803 58 P CB -0.055 31.617 31.700 -0.046 0.000 0.782 59 Q N -0.441 119.282 119.800 -0.127 0.000 2.123 59 Q HA -0.028 4.301 4.340 -0.020 0.000 0.199 59 Q C 2.438 178.342 176.000 -0.160 0.000 0.966 59 Q CA 0.981 56.685 55.803 -0.165 0.000 0.845 59 Q CB -0.436 28.133 28.738 -0.282 0.000 0.907 59 Q HN 0.306 nan 8.270 nan 0.000 0.439 60 I N 1.022 121.473 120.570 -0.198 0.000 2.252 60 I HA -0.272 3.886 4.170 -0.020 0.000 0.245 60 I C 2.109 178.165 176.117 -0.101 0.000 1.102 60 I CA 1.266 62.456 61.300 -0.184 0.000 1.385 60 I CB -0.098 37.785 38.000 -0.195 0.000 1.064 60 I HN 0.097 nan 8.210 nan 0.000 0.414 61 K N -0.461 119.900 120.400 -0.065 0.000 2.097 61 K HA -0.242 4.066 4.320 -0.020 0.000 0.206 61 K C 2.132 178.707 176.600 -0.041 0.000 1.049 61 K CA 1.541 57.803 56.287 -0.041 0.000 0.933 61 K CB -0.357 32.129 32.500 -0.023 0.000 0.717 61 K HN 0.350 nan 8.250 nan 0.000 0.442 62 H N 0.413 119.426 119.070 -0.096 0.000 2.321 62 H HA -0.101 4.439 4.556 -0.026 0.000 0.300 62 H C 1.941 177.214 175.328 -0.093 0.000 1.087 62 H CA 1.868 57.863 56.048 -0.089 0.000 1.319 62 H CB -0.313 29.389 29.762 -0.100 0.000 1.379 62 H HN 0.158 nan 8.280 nan 0.000 0.501 63 c N 0.695 119.234 118.600 -0.102 0.000 2.413 63 c HA -0.183 4.375 4.570 -0.020 0.000 0.277 63 c C 2.687 176.679 174.090 -0.164 0.000 1.228 63 c CA 1.538 57.783 56.329 -0.140 0.000 1.731 63 c CB -0.913 41.518 42.510 -0.131 0.000 2.042 63 c HN 0.708 nan 8.230 nan 0.000 0.468 64 Q N 0.776 120.499 119.800 -0.128 0.000 2.124 64 Q HA -0.160 4.169 4.340 -0.020 0.000 0.202 64 Q C 2.322 178.252 176.000 -0.117 0.000 0.977 64 Q CA 1.963 57.705 55.803 -0.101 0.000 0.850 64 Q CB -0.285 28.415 28.738 -0.064 0.000 0.901 64 Q HN 0.866 nan 8.270 nan 0.000 0.429 65 S N 0.339 115.947 115.700 -0.153 0.000 2.474 65 S HA -0.045 4.413 4.470 -0.020 0.000 0.235 65 S C 1.418 175.911 174.600 -0.179 0.000 0.997 65 S CA 0.653 58.763 58.200 -0.150 0.000 0.949 65 S CB 0.067 63.174 63.200 -0.154 0.000 0.766 65 S HN 0.185 nan 8.310 nan 0.000 0.517 66 K N 1.078 121.339 120.400 -0.231 0.000 2.437 66 K HA 0.225 4.533 4.320 -0.020 0.000 0.205 66 K C -0.315 176.210 176.600 -0.125 0.000 1.026 66 K CA -0.161 56.010 56.287 -0.193 0.000 1.153 66 K CB -0.002 32.351 32.500 -0.244 0.000 0.863 66 K HN 0.237 nan 8.250 nan 0.000 0.502 67 N N 0.525 119.158 118.700 -0.112 0.000 2.747 67 N HA -0.143 4.585 4.740 -0.020 0.000 0.249 67 N C -0.835 174.612 175.510 -0.105 0.000 1.107 67 N CA 0.578 53.574 53.050 -0.091 0.000 0.707 67 N CB -1.503 36.940 38.487 -0.073 0.000 1.054 67 N HN -0.042 nan 8.380 nan 0.000 0.555 68 V N 0.993 120.842 119.914 -0.109 0.000 2.427 68 V HA 0.223 4.331 4.120 -0.020 0.000 0.286 68 V C 0.702 176.724 176.094 -0.119 0.000 1.034 68 V CA -0.726 61.506 62.300 -0.114 0.000 0.893 68 V CB 1.962 33.740 31.823 -0.076 0.000 0.982 68 V HN -0.054 nan 8.190 nan 0.000 0.452 69 K N 3.732 124.031 120.400 -0.168 0.000 2.276 69 K HA 0.442 4.750 4.320 -0.020 0.000 0.283 69 K C -0.705 175.891 176.600 -0.008 0.000 1.044 69 K CA -0.293 55.946 56.287 -0.080 0.000 0.944 69 K CB 1.743 34.181 32.500 -0.104 0.000 1.012 69 K HN 0.412 nan 8.250 nan 0.000 0.472 70 V N 5.621 125.542 119.914 0.010 0.000 2.357 70 V HA 0.359 4.467 4.120 -0.020 0.000 0.284 70 V C 0.100 176.227 176.094 0.055 0.000 1.018 70 V CA -0.774 61.522 62.300 -0.007 0.000 0.841 70 V CB 0.854 32.636 31.823 -0.068 0.000 0.991 70 V HN 0.518 nan 8.190 nan 0.000 0.437 71 L N 4.953 126.213 121.223 0.061 0.000 2.322 71 L HA 0.677 5.005 4.340 -0.020 0.000 0.269 71 L C -0.671 176.234 176.870 0.058 0.000 1.012 71 L CA -0.947 53.950 54.840 0.096 0.000 0.815 71 L CB 1.963 44.113 42.059 0.152 0.000 1.295 71 L HN 0.435 nan 8.230 nan 0.000 0.438 72 L N 0.922 122.175 121.223 0.050 0.000 2.307 72 L HA 0.501 4.829 4.340 -0.020 0.000 0.284 72 L C -0.161 176.733 176.870 0.041 0.000 1.023 72 L CA 0.302 55.141 54.840 -0.001 0.000 0.810 72 L CB 1.802 43.732 42.059 -0.215 0.000 1.231 72 L HN 0.566 nan 8.230 nan 0.000 0.423 73 S N 5.485 121.233 115.700 0.079 0.000 2.462 73 S HA 0.661 5.119 4.470 -0.020 0.000 0.294 73 S C -0.287 174.448 174.600 0.225 0.000 1.144 73 S CA -0.805 57.526 58.200 0.219 0.000 1.088 73 S CB 0.250 63.676 63.200 0.376 0.000 1.009 73 S HN 0.585 nan 8.310 nan 0.000 0.484 74 I N 2.329 122.990 120.570 0.151 0.000 2.498 74 I HA 0.906 5.064 4.170 -0.020 0.000 0.301 74 I C 0.903 177.031 176.117 0.019 0.000 0.984 74 I CA -0.175 61.177 61.300 0.087 0.000 1.204 74 I CB 1.013 38.940 38.000 -0.122 0.000 1.362 74 I HN 0.851 nan 8.210 nan 0.000 0.471 75 G N 3.342 112.040 108.800 -0.170 0.000 2.742 75 G HA2 0.319 4.268 3.960 -0.020 0.000 0.255 75 G HA3 0.319 4.268 3.960 -0.020 0.000 0.255 75 G C 0.311 174.767 174.900 -0.739 0.000 1.322 75 G CA -0.058 44.369 45.100 -1.122 0.000 0.967 75 G HN 2.508 nan 8.290 nan 0.000 0.556 76 G N -1.732 106.705 108.800 -0.606 0.000 2.408 76 G HA2 0.420 4.369 3.960 -0.020 0.000 0.682 76 G HA3 0.420 4.369 3.960 -0.020 0.000 0.682 76 G C -1.625 173.023 174.900 -0.420 0.000 1.303 76 G CA 0.511 44.962 45.100 -1.082 0.000 0.966 76 G HN 0.987 nan 8.290 nan 0.000 0.560 77 P HA 0.252 nan 4.420 nan 0.000 0.217 77 P C 0.823 178.111 177.300 -0.020 0.000 1.150 77 P CA 2.469 65.460 63.100 -0.182 0.000 0.832 77 P CB 0.189 31.764 31.700 -0.209 0.000 0.787 78 A N -1.372 121.437 122.820 -0.018 0.000 2.498 78 A HA 0.756 5.065 4.320 -0.020 0.000 0.298 78 A C -0.322 177.331 177.584 0.115 0.000 1.075 78 A CA -0.149 51.916 52.037 0.048 0.000 0.714 78 A CB 1.645 20.647 19.000 0.002 0.000 1.299 78 A HN 0.202 nan 8.150 nan 0.000 0.407 79 G N 0.608 109.456 108.800 0.079 0.000 2.337 79 G HA2 0.423 4.371 3.960 -0.020 0.000 0.310 79 G HA3 0.423 4.371 3.960 -0.020 0.000 0.310 79 G C -3.268 171.601 174.900 -0.053 0.000 1.534 79 G CA -0.201 44.952 45.100 0.089 0.000 0.982 79 G HN 0.628 nan 8.290 nan 0.000 0.672 80 P HA 0.235 nan 4.420 nan 0.000 0.220 80 P C -0.608 176.609 177.300 -0.139 0.000 1.778 80 P CA -0.130 62.901 63.100 -0.115 0.000 0.912 80 P CB -0.901 30.757 31.700 -0.070 0.000 1.861 81 Y N -0.720 119.452 120.300 -0.214 0.000 2.387 81 Y HA 0.736 5.274 4.550 -0.019 0.000 0.330 81 Y C 0.009 175.773 175.900 -0.226 0.000 1.133 81 Y CA -1.455 56.285 58.100 -0.599 0.000 1.152 81 Y CB 1.241 38.913 38.460 -1.313 0.000 1.215 81 Y HN 0.095 nan 8.280 nan 0.000 0.466 82 S N 2.925 118.632 115.700 0.012 0.000 2.543 82 S HA 0.565 5.024 4.470 -0.020 0.000 0.274 82 S C -1.824 172.945 174.600 0.281 0.000 1.149 82 S CA -0.896 57.422 58.200 0.195 0.000 0.866 82 S CB 1.654 64.903 63.200 0.081 0.000 1.111 82 S HN 0.832 nan 8.310 nan 0.000 0.457 83 L N 2.186 123.487 121.223 0.129 0.000 2.625 83 L HA 0.495 4.823 4.340 -0.020 0.000 0.255 83 L C 0.172 176.977 176.870 -0.108 0.000 1.493 83 L CA -0.009 54.798 54.840 -0.054 0.000 0.796 83 L CB 0.536 42.339 42.059 -0.428 0.000 1.064 83 L HN 0.860 nan 8.230 nan 0.000 0.516 84 D N -0.885 119.505 120.400 -0.016 0.000 2.162 84 D HA -0.005 4.623 4.640 -0.020 0.000 0.203 84 D C 0.950 177.238 176.300 -0.019 0.000 0.967 84 D CA 0.853 54.846 54.000 -0.011 0.000 0.840 84 D CB 0.511 41.318 40.800 0.012 0.000 0.972 84 D HN 0.523 nan 8.370 nan 0.000 0.482 85 S N -0.613 115.077 115.700 -0.016 0.000 2.681 85 S HA 0.370 4.828 4.470 -0.020 0.000 0.299 85 S C 0.986 175.572 174.600 -0.024 0.000 1.113 85 S CA -0.817 57.374 58.200 -0.014 0.000 1.013 85 S CB 2.712 65.910 63.200 -0.003 0.000 1.076 85 S HN -0.117 nan 8.310 nan 0.000 0.534 86 R N 0.749 121.239 120.500 -0.017 0.000 2.096 86 R HA -0.078 4.250 4.340 -0.020 0.000 0.235 86 R C 2.525 178.818 176.300 -0.013 0.000 1.127 86 R CA 1.666 57.755 56.100 -0.018 0.000 0.968 86 R CB -0.606 29.687 30.300 -0.012 0.000 0.861 86 R HN 0.877 nan 8.270 nan 0.000 0.440 87 S N 0.548 116.246 115.700 -0.004 0.000 2.453 87 S HA -0.105 4.353 4.470 -0.020 0.000 0.231 87 S C 1.318 175.920 174.600 0.003 0.000 1.005 87 S CA 1.112 59.315 58.200 0.004 0.000 0.949 87 S CB 0.031 63.237 63.200 0.009 0.000 0.774 87 S HN 0.148 nan 8.310 nan 0.000 0.510 88 D N 2.354 122.751 120.400 -0.004 0.000 2.097 88 D HA 0.086 4.715 4.640 -0.020 0.000 0.197 88 D C 2.367 178.649 176.300 -0.030 0.000 0.984 88 D CA 1.492 55.490 54.000 -0.003 0.000 0.826 88 D CB -0.771 40.033 40.800 0.008 0.000 0.973 88 D HN 0.531 nan 8.370 nan 0.000 0.460 89 A N 1.069 123.859 122.820 -0.050 0.000 1.883 89 A HA -0.268 4.041 4.320 -0.020 0.000 0.217 89 A C 2.040 179.611 177.584 -0.023 0.000 1.186 89 A CA 2.174 54.173 52.037 -0.064 0.000 0.624 89 A CB -0.864 18.099 19.000 -0.062 0.000 0.822 89 A HN 0.266 nan 8.150 nan 0.000 0.444 90 N N 0.080 118.779 118.700 -0.002 0.000 2.120 90 N HA -0.153 4.575 4.740 -0.020 0.000 0.188 90 N C 1.190 176.742 175.510 0.068 0.000 1.024 90 N CA 1.930 54.999 53.050 0.031 0.000 0.852 90 N CB -0.340 38.166 38.487 0.031 0.000 1.003 90 N HN 0.402 nan 8.380 nan 0.000 0.424 91 D N -0.016 120.413 120.400 0.048 0.000 2.104 91 D HA -0.147 4.481 4.640 -0.020 0.000 0.194 91 D C 1.897 178.249 176.300 0.087 0.000 0.994 91 D CA 0.746 54.784 54.000 0.063 0.000 0.830 91 D CB -0.499 40.317 40.800 0.026 0.000 0.959 91 D HN 0.266 nan 8.370 nan 0.000 0.452 92 L N 0.664 121.903 121.223 0.027 0.000 2.093 92 L HA -0.010 4.319 4.340 -0.020 0.000 0.208 92 L C 2.091 179.037 176.870 0.126 0.000 1.085 92 L CA 1.449 56.298 54.840 0.016 0.000 0.755 92 L CB -0.700 41.243 42.059 -0.194 0.000 0.904 92 L HN -0.034 nan 8.230 nan 0.000 0.435 93 A N -0.745 122.143 122.820 0.113 0.000 1.858 93 A HA -0.182 4.126 4.320 -0.020 0.000 0.216 93 A C 2.323 180.126 177.584 0.365 0.000 1.190 93 A CA 2.333 54.487 52.037 0.195 0.000 0.617 93 A CB -1.348 17.717 19.000 0.108 0.000 0.827 93 A HN 0.469 nan 8.150 nan 0.000 0.443 94 V N -2.460 117.659 119.914 0.341 0.000 2.667 94 V HA -0.180 3.928 4.120 -0.020 0.000 0.252 94 V C 2.204 178.463 176.094 0.274 0.000 1.065 94 V CA 2.076 64.587 62.300 0.352 0.000 1.083 94 V CB -1.091 30.892 31.823 0.267 0.000 0.692 94 V HN 0.584 nan 8.190 nan 0.000 0.468 95 Y N 0.890 121.264 120.300 0.125 0.000 2.200 95 Y HA -0.026 4.513 4.550 -0.020 0.000 0.290 95 Y C 2.091 178.060 175.900 0.115 0.000 1.137 95 Y CA 2.039 60.184 58.100 0.075 0.000 1.163 95 Y CB -0.172 38.324 38.460 0.059 0.000 0.988 95 Y HN 0.246 nan 8.280 nan 0.000 0.518 96 L N -1.092 120.264 121.223 0.222 0.000 2.093 96 L HA -0.179 4.149 4.340 -0.020 0.000 0.208 96 L C 2.257 179.222 176.870 0.157 0.000 1.085 96 L CA 1.169 56.136 54.840 0.212 0.000 0.755 96 L CB -0.661 41.517 42.059 0.197 0.000 0.904 96 L HN 0.284 nan 8.230 nan 0.000 0.435 97 F N 1.204 121.141 119.950 -0.022 0.000 2.084 97 F HA -0.185 4.330 4.527 -0.020 0.000 0.296 97 F C 2.269 177.949 175.800 -0.199 0.000 1.111 97 F CA 1.658 59.579 58.000 -0.132 0.000 1.224 97 F CB -0.564 38.300 39.000 -0.226 0.000 0.991 97 F HN 0.104 nan 8.300 nan 0.000 0.471 98 N N -0.099 118.442 118.700 -0.265 0.000 2.084 98 N HA -0.203 4.525 4.740 -0.020 0.000 0.190 98 N C 1.235 176.486 175.510 -0.431 0.000 1.030 98 N CA 1.294 54.111 53.050 -0.388 0.000 0.849 98 N CB -0.287 38.056 38.487 -0.241 0.000 1.012 98 N HN 0.333 nan 8.380 nan 0.000 0.423 99 N N -0.525 117.861 118.700 -0.523 0.000 2.422 99 N HA 0.023 4.751 4.740 -0.020 0.000 0.181 99 N C 0.334 175.276 175.510 -0.948 0.000 1.080 99 N CA 0.790 53.358 53.050 -0.804 0.000 0.893 99 N CB 0.293 38.060 38.487 -1.200 0.000 0.973 99 N HN 0.231 nan 8.380 nan 0.000 0.456 100 F N -0.796 118.977 119.950 -0.294 0.000 2.675 100 F HA 0.305 4.820 4.527 -0.020 0.000 0.315 100 F C 1.618 177.329 175.800 -0.149 0.000 0.888 100 F CA -0.121 57.767 58.000 -0.187 0.000 1.100 100 F CB 0.165 39.064 39.000 -0.168 0.000 0.908 100 F HN -0.184 nan 8.300 nan 0.000 0.657 101 L N 0.355 121.559 121.223 -0.032 0.000 2.585 101 L HA 0.271 4.599 4.340 -0.020 0.000 0.226 101 L C -0.125 176.649 176.870 -0.160 0.000 1.113 101 L CA 0.475 55.260 54.840 -0.092 0.000 0.876 101 L CB 0.116 42.062 42.059 -0.189 0.000 1.072 101 L HN -0.039 nan 8.230 nan 0.000 0.468 102 L N -1.119 119.922 121.223 -0.302 0.000 2.323 102 L HA 0.540 4.868 4.340 -0.020 0.000 0.265 102 L C -2.348 174.385 176.870 -0.228 0.000 1.012 102 L CA -2.040 52.602 54.840 -0.331 0.000 0.820 102 L CB 1.680 43.386 42.059 -0.589 0.000 1.334 102 L HN -0.298 nan 8.230 nan 0.000 0.427 103 P HA 0.122 nan 4.420 nan 0.000 0.271 103 P C -2.483 174.705 177.300 -0.187 0.000 1.233 103 P CA -0.724 62.298 63.100 -0.130 0.000 0.789 103 P CB -0.148 31.502 31.700 -0.084 0.000 0.951 104 P HA 0.190 nan 4.420 nan 0.000 0.272 104 P C -0.343 176.735 177.300 -0.370 0.000 1.223 104 P CA 0.123 63.034 63.100 -0.315 0.000 0.784 104 P CB 0.719 32.199 31.700 -0.368 0.000 0.923 105 G N 0.232 108.772 108.800 -0.433 0.000 2.533 105 G HA2 0.463 4.411 3.960 -0.020 0.000 0.304 105 G HA3 0.463 4.411 3.960 -0.020 0.000 0.304 105 G C -0.766 173.884 174.900 -0.416 0.000 1.263 105 G CA -0.463 44.486 45.100 -0.251 0.000 0.964 105 G HN 0.542 nan 8.290 nan 0.000 0.479 106 H N -0.395 118.639 119.070 -0.061 0.000 2.528 106 H HA 0.316 4.860 4.556 -0.020 0.000 0.282 106 H C 1.179 176.483 175.328 -0.040 0.000 1.097 106 H CA -0.207 55.811 56.048 -0.050 0.000 1.121 106 H CB 1.109 30.848 29.762 -0.040 0.000 1.590 106 H HN 0.278 nan 8.280 nan 0.000 0.553 107 S N 1.090 116.813 115.700 0.037 0.000 2.552 107 S HA 0.123 4.582 4.470 -0.020 0.000 0.246 107 S C 0.466 175.062 174.600 -0.008 0.000 1.019 107 S CA -0.285 57.926 58.200 0.018 0.000 1.045 107 S CB 0.047 63.255 63.200 0.014 0.000 0.784 107 S HN 0.720 nan 8.310 nan 0.000 0.453 108 E N -0.155 120.027 120.200 -0.029 0.000 1.228 108 E HA 0.341 4.679 4.350 -0.020 0.000 0.132 108 E C -1.594 174.965 176.600 -0.068 0.000 2.147 108 E CA -0.849 55.523 56.400 -0.047 0.000 1.269 108 E CB 0.630 30.282 29.700 -0.079 0.000 1.404 108 E HN 0.033 nan 8.360 nan 0.000 0.777 109 N N 0.429 119.062 118.700 -0.112 0.000 5.698 109 N HA 0.102 4.831 4.740 -0.020 0.000 0.140 109 N C -2.090 173.310 175.510 -0.183 0.000 1.032 109 N CA -0.527 52.443 53.050 -0.133 0.000 1.114 109 N CB 0.910 39.353 38.487 -0.073 0.000 1.506 109 N HN 0.427 nan 8.380 nan 0.000 1.091 110 N N 2.532 121.079 118.700 -0.254 0.000 2.294 110 N HA 0.022 4.751 4.740 -0.020 0.000 0.263 110 N C -1.405 173.942 175.510 -0.272 0.000 1.281 110 N CA -0.364 52.466 53.050 -0.366 0.000 0.846 110 N CB 0.418 38.716 38.487 -0.315 0.000 1.061 110 N HN 0.352 nan 8.380 nan 0.000 0.478 111 P HA -0.105 nan 4.420 nan 0.000 0.218 111 P C 0.252 177.579 177.300 0.046 0.000 1.148 111 P CA 1.246 64.229 63.100 -0.195 0.000 0.822 111 P CB 0.128 31.649 31.700 -0.298 0.000 0.784 112 F N -1.722 118.221 119.950 -0.011 0.000 2.639 112 F HA 0.327 4.844 4.527 -0.016 0.000 0.300 112 F C 1.716 177.503 175.800 -0.022 0.000 1.109 112 F CA -0.440 57.585 58.000 0.041 0.000 1.335 112 F CB -0.006 39.068 39.000 0.124 0.000 1.014 112 F HN -0.004 nan 8.300 nan 0.000 0.537 113 G N 1.705 110.562 108.800 0.095 0.000 2.527 113 G HA2 -0.358 3.590 3.960 -0.020 0.000 0.268 113 G HA3 -0.358 3.590 3.960 -0.020 0.000 0.268 113 G C 0.396 175.283 174.900 -0.021 0.000 1.175 113 G CA 0.158 45.270 45.100 0.020 0.000 0.962 113 G HN 0.302 nan 8.290 nan 0.000 0.560 114 N N 2.112 120.802 118.700 -0.017 0.000 2.370 114 N HA 0.460 5.188 4.740 -0.020 0.000 0.198 114 N C 0.796 176.298 175.510 -0.014 0.000 1.156 114 N CA 0.939 53.967 53.050 -0.037 0.000 0.839 114 N CB 0.178 38.647 38.487 -0.031 0.000 0.989 114 N HN 0.982 nan 8.380 nan 0.000 0.468 115 A N 0.490 123.325 122.820 0.025 0.000 2.354 115 A HA 0.463 4.772 4.320 -0.020 0.000 0.269 115 A C 0.185 177.807 177.584 0.062 0.000 1.109 115 A CA -0.509 51.553 52.037 0.042 0.000 0.800 115 A CB 0.688 19.722 19.000 0.056 0.000 1.045 115 A HN 0.088 nan 8.150 nan 0.000 0.489 116 V N 4.032 123.976 119.914 0.049 0.000 2.444 116 V HA 0.630 4.738 4.120 -0.020 0.000 0.294 116 V C -0.317 175.832 176.094 0.092 0.000 1.022 116 V CA -0.767 61.569 62.300 0.060 0.000 0.850 116 V CB 0.737 32.569 31.823 0.013 0.000 0.992 116 V HN 0.785 nan 8.190 nan 0.000 0.426 117 L N 4.079 125.386 121.223 0.140 0.000 2.475 117 L HA 0.472 4.800 4.340 -0.020 0.000 0.253 117 L C 0.974 177.924 176.870 0.133 0.000 1.198 117 L CA -0.427 54.493 54.840 0.135 0.000 0.814 117 L CB 0.388 42.548 42.059 0.168 0.000 1.134 117 L HN 0.640 nan 8.230 nan 0.000 0.478 118 D N 0.265 120.750 120.400 0.142 0.000 2.339 118 D HA 0.221 4.850 4.640 -0.020 0.000 0.217 118 D C 0.597 177.062 176.300 0.276 0.000 1.050 118 D CA 0.441 54.556 54.000 0.192 0.000 0.856 118 D CB 1.095 41.988 40.800 0.155 0.000 0.922 118 D HN 0.715 nan 8.370 nan 0.000 0.518 119 G N 0.288 109.233 108.800 0.241 0.000 2.313 119 G HA2 0.283 4.232 3.960 -0.020 0.000 0.296 119 G HA3 0.283 4.232 3.960 -0.020 0.000 0.296 119 G C -1.920 173.104 174.900 0.207 0.000 1.356 119 G CA -0.782 44.501 45.100 0.303 0.000 0.833 119 G HN -0.057 nan 8.290 nan 0.000 0.552 120 I N 0.835 121.571 120.570 0.276 0.000 2.465 120 I HA 0.447 4.605 4.170 -0.020 0.000 0.291 120 I C -1.116 175.222 176.117 0.368 0.000 1.014 120 I CA -0.639 60.813 61.300 0.253 0.000 1.093 120 I CB 1.666 39.830 38.000 0.273 0.000 1.267 120 I HN 0.628 nan 8.210 nan 0.000 0.431 121 D N 5.085 125.680 120.400 0.326 0.000 2.303 121 D HA 0.424 5.053 4.640 -0.020 0.000 0.236 121 D C -1.137 175.425 176.300 0.438 0.000 1.068 121 D CA -0.210 54.025 54.000 0.391 0.000 0.830 121 D CB 0.853 41.888 40.800 0.391 0.000 1.109 121 D HN 0.064 nan 8.370 nan 0.000 0.496 122 F N 2.864 122.864 119.950 0.083 0.000 2.404 122 F HA 0.218 4.732 4.527 -0.021 0.000 0.359 122 F C 0.490 176.294 175.800 0.006 0.000 1.134 122 F CA -0.425 57.592 58.000 0.029 0.000 1.160 122 F CB 0.696 39.679 39.000 -0.028 0.000 1.186 122 F HN 0.538 nan 8.300 nan 0.000 0.526 123 H N 3.863 122.995 119.070 0.104 0.000 2.412 123 H HA 0.379 4.923 4.556 -0.020 0.000 0.239 123 H C -0.509 174.744 175.328 -0.125 0.000 1.388 123 H CA -0.462 55.617 56.048 0.052 0.000 1.148 123 H CB -0.057 29.835 29.762 0.217 0.000 1.637 123 H HN 0.229 nan 8.280 nan 0.000 0.542 124 I N 2.041 122.554 120.570 -0.095 0.000 2.363 124 I HA 0.016 4.174 4.170 -0.020 0.000 0.292 124 I C 0.836 176.897 176.117 -0.093 0.000 1.075 124 I CA 0.534 61.740 61.300 -0.157 0.000 1.333 124 I CB 0.847 38.594 38.000 -0.421 0.000 1.415 124 I HN 0.666 nan 8.210 nan 0.000 0.502 125 E N 4.628 124.822 120.200 -0.011 0.000 2.526 125 E HA 0.069 4.407 4.350 -0.020 0.000 0.208 125 E C -0.559 176.055 176.600 0.024 0.000 0.997 125 E CA 0.038 56.425 56.400 -0.021 0.000 0.961 125 E CB 0.540 30.247 29.700 0.010 0.000 1.030 125 E HN 0.813 nan 8.360 nan 0.000 0.483 126 H N -3.719 115.378 119.070 0.045 0.000 3.017 126 H HA 0.572 5.117 4.556 -0.019 0.000 0.346 126 H C 0.509 175.862 175.328 0.041 0.000 1.286 126 H CA -0.360 55.675 56.048 -0.022 0.000 1.120 126 H CB 1.157 30.843 29.762 -0.127 0.000 1.860 126 H HN -0.008 nan 8.280 nan 0.000 0.542 127 G N -0.622 108.324 108.800 0.244 0.000 2.184 127 G HA2 0.306 4.254 3.960 -0.020 0.000 0.206 127 G HA3 0.306 4.254 3.960 -0.020 0.000 0.206 127 G C 0.962 175.993 174.900 0.218 0.000 0.995 127 G CA 0.583 45.830 45.100 0.244 0.000 0.651 127 G HN 2.156 nan 8.290 nan 0.000 0.511 128 G N -0.276 108.626 108.800 0.171 0.000 2.750 128 G HA2 0.073 4.021 3.960 -0.020 0.000 0.228 128 G HA3 0.073 4.021 3.960 -0.020 0.000 0.228 128 G C -0.916 174.124 174.900 0.232 0.000 1.367 128 G CA 0.411 45.600 45.100 0.148 0.000 0.871 128 G HN 0.669 nan 8.290 nan 0.000 0.560 129 P HA 0.058 nan 4.420 nan 0.000 0.222 129 P C 1.715 179.214 177.300 0.333 0.000 1.153 129 P CA 1.672 64.933 63.100 0.267 0.000 0.798 129 P CB -0.129 31.659 31.700 0.147 0.000 0.796 130 S N -0.622 115.194 115.700 0.194 0.000 4.106 130 S HA -0.281 4.178 4.470 -0.020 0.000 0.541 130 S C 0.947 175.558 174.600 0.018 0.000 1.846 130 S CA 1.519 59.764 58.200 0.075 0.000 4.137 130 S CB -1.800 61.403 63.200 0.005 0.000 0.892 130 S HN 0.228 nan 8.310 nan 0.000 0.535 131 Q N 0.053 119.783 119.800 -0.118 0.000 2.175 131 Q HA 0.358 4.686 4.340 -0.020 0.000 0.225 131 Q C 0.872 176.819 176.000 -0.088 0.000 0.837 131 Q CA 0.106 55.854 55.803 -0.093 0.000 1.032 131 Q CB -0.031 28.641 28.738 -0.109 0.000 1.137 131 Q HN 0.769 nan 8.270 nan 0.000 0.483 132 Y N 0.737 121.121 120.300 0.140 0.000 2.333 132 Y HA -0.263 4.276 4.550 -0.019 0.000 0.290 132 Y C 2.611 178.633 175.900 0.203 0.000 1.144 132 Y CA 1.356 59.593 58.100 0.229 0.000 1.228 132 Y CB 0.307 38.951 38.460 0.305 0.000 0.985 132 Y HN 0.233 nan 8.280 nan 0.000 0.542 133 Q N 0.572 120.502 119.800 0.217 0.000 2.046 133 Q HA -0.186 4.142 4.340 -0.020 0.000 0.200 133 Q C 2.084 178.112 176.000 0.046 0.000 0.975 133 Q CA 1.568 57.428 55.803 0.094 0.000 0.836 133 Q CB -0.557 28.209 28.738 0.047 0.000 0.896 133 Q HN 0.453 nan 8.270 nan 0.000 0.428 134 L N 0.018 121.261 121.223 0.032 0.000 2.042 134 L HA -0.108 4.220 4.340 -0.020 0.000 0.210 134 L C 2.126 178.998 176.870 0.003 0.000 1.076 134 L CA 1.755 56.592 54.840 -0.005 0.000 0.749 134 L CB -0.983 41.064 42.059 -0.019 0.000 0.893 134 L HN 0.506 nan 8.230 nan 0.000 0.432 135 L N -0.011 121.247 121.223 0.058 0.000 2.012 135 L HA -0.140 4.188 4.340 -0.020 0.000 0.210 135 L C 2.480 179.443 176.870 0.154 0.000 1.073 135 L CA 2.264 57.162 54.840 0.097 0.000 0.748 135 L CB -1.153 40.993 42.059 0.145 0.000 0.891 135 L HN 0.269 nan 8.230 nan 0.000 0.431 136 A N -0.603 122.348 122.820 0.217 0.000 1.972 136 A HA -0.195 4.113 4.320 -0.020 0.000 0.219 136 A C 2.045 179.580 177.584 -0.081 0.000 1.169 136 A CA 1.735 53.810 52.037 0.064 0.000 0.635 136 A CB -0.787 18.096 19.000 -0.196 0.000 0.810 136 A HN 0.631 nan 8.150 nan 0.000 0.446 137 N N 0.159 118.804 118.700 -0.091 0.000 2.188 137 N HA -0.066 4.662 4.740 -0.020 0.000 0.184 137 N C 1.577 176.965 175.510 -0.203 0.000 1.018 137 N CA 1.486 54.453 53.050 -0.139 0.000 0.858 137 N CB -0.404 38.016 38.487 -0.111 0.000 0.989 137 N HN 0.587 nan 8.380 nan 0.000 0.426 138 I N 0.647 121.076 120.570 -0.236 0.000 2.233 138 I HA -0.172 3.986 4.170 -0.020 0.000 0.243 138 I C 2.058 177.747 176.117 -0.713 0.000 1.093 138 I CA 0.649 61.658 61.300 -0.485 0.000 1.380 138 I CB -0.215 37.544 38.000 -0.402 0.000 1.067 138 I HN 0.023 nan 8.210 nan 0.000 0.413 139 L N -0.041 121.004 121.223 -0.298 0.000 2.042 139 L HA -0.242 4.086 4.340 -0.020 0.000 0.210 139 L C 2.761 179.663 176.870 0.054 0.000 1.076 139 L CA 1.596 56.435 54.840 -0.003 0.000 0.749 139 L CB -0.591 41.633 42.059 0.276 0.000 0.893 139 L HN 0.271 nan 8.230 nan 0.000 0.432 140 S N -1.153 114.500 115.700 -0.079 0.000 2.399 140 S HA -0.215 4.243 4.470 -0.020 0.000 0.231 140 S C 2.269 176.775 174.600 -0.157 0.000 1.022 140 S CA 1.693 59.813 58.200 -0.133 0.000 0.983 140 S CB -0.138 62.959 63.200 -0.171 0.000 0.803 140 S HN 0.405 nan 8.310 nan 0.000 0.480 141 S N 0.033 115.588 115.700 -0.240 0.000 2.356 141 S HA -0.013 4.445 4.470 -0.020 0.000 0.223 141 S C 1.524 176.081 174.600 -0.072 0.000 1.032 141 S CA 1.455 59.527 58.200 -0.212 0.000 1.005 141 S CB -0.692 62.304 63.200 -0.340 0.000 0.867 141 S HN 0.735 nan 8.310 nan 0.000 0.449 142 F N 1.177 121.048 119.950 -0.131 0.000 2.161 142 F HA -0.082 4.432 4.527 -0.020 0.000 0.300 142 F C 2.702 178.507 175.800 0.008 0.000 1.089 142 F CA 1.045 58.925 58.000 -0.199 0.000 1.282 142 F CB -0.222 38.394 39.000 -0.639 0.000 1.010 142 F HN 0.188 nan 8.300 nan 0.000 0.485 143 R N 1.071 121.629 120.500 0.097 0.000 2.152 143 R HA -0.114 4.214 4.340 -0.020 0.000 0.232 143 R C 1.596 177.839 176.300 -0.094 0.000 1.117 143 R CA 0.900 56.852 56.100 -0.246 0.000 0.981 143 R CB -0.199 29.727 30.300 -0.622 0.000 0.870 143 R HN 0.340 nan 8.270 nan 0.000 0.451 144 L N 0.010 121.212 121.223 -0.035 0.000 2.611 144 L HA 0.117 4.445 4.340 -0.020 0.000 0.229 144 L C 0.988 177.881 176.870 0.038 0.000 1.137 144 L CA 0.456 55.286 54.840 -0.016 0.000 0.901 144 L CB 0.328 42.366 42.059 -0.034 0.000 1.098 144 L HN -0.023 nan 8.230 nan 0.000 0.456 145 K N -0.164 120.292 120.400 0.093 0.000 2.440 145 K HA 0.305 4.614 4.320 -0.020 0.000 0.206 145 K C 1.094 177.774 176.600 0.133 0.000 1.025 145 K CA 0.444 56.806 56.287 0.126 0.000 1.135 145 K CB 0.805 33.417 32.500 0.185 0.000 0.856 145 K HN 0.201 nan 8.250 nan 0.000 0.502 146 G N 0.981 109.846 108.800 0.109 0.000 2.176 146 G HA2 -0.246 3.703 3.960 -0.020 0.000 0.232 146 G HA3 -0.246 3.703 3.960 -0.020 0.000 0.232 146 G C 0.322 175.307 174.900 0.141 0.000 0.986 146 G CA 0.423 45.585 45.100 0.103 0.000 0.643 146 G HN 0.305 nan 8.290 nan 0.000 0.522 147 T N 0.631 115.318 114.554 0.222 0.000 3.336 147 T HA 0.513 4.851 4.350 -0.020 0.000 0.384 147 T C 0.135 175.031 174.700 0.326 0.000 1.704 147 T CA 0.228 62.519 62.100 0.319 0.000 1.334 147 T CB 0.488 69.661 68.868 0.508 0.000 1.131 147 T HN 0.419 nan 8.240 nan 0.000 0.684 148 E N 3.913 124.204 120.200 0.151 0.000 2.366 148 E HA 0.465 4.803 4.350 -0.020 0.000 0.266 148 E C -0.490 176.206 176.600 0.160 0.000 1.015 148 E CA -0.135 56.275 56.400 0.015 0.000 0.906 148 E CB 0.097 29.802 29.700 0.009 0.000 0.979 148 E HN 0.604 nan 8.360 nan 0.000 0.443 149 F N 1.855 121.883 119.950 0.130 0.000 2.745 149 F HA 0.835 5.350 4.527 -0.021 0.000 0.316 149 F C -1.030 174.849 175.800 0.132 0.000 1.155 149 F CA -1.283 56.801 58.000 0.141 0.000 0.937 149 F CB 0.680 39.786 39.000 0.177 0.000 1.361 149 F HN 0.384 nan 8.300 nan 0.000 0.472 150 A N 1.291 124.337 122.820 0.377 0.000 2.320 150 A HA 0.860 5.168 4.320 -0.020 0.000 0.334 150 A C -1.459 176.335 177.584 0.350 0.000 1.147 150 A CA -0.865 51.318 52.037 0.242 0.000 0.820 150 A CB 1.205 20.333 19.000 0.213 0.000 1.218 150 A HN 0.805 nan 8.150 nan 0.000 0.482 151 L N 1.802 123.163 121.223 0.231 0.000 2.333 151 L HA 0.617 4.945 4.340 -0.020 0.000 0.280 151 L C 0.277 177.298 176.870 0.252 0.000 1.004 151 L CA -0.384 54.640 54.840 0.306 0.000 0.820 151 L CB 2.224 44.404 42.059 0.201 0.000 1.247 151 L HN 0.981 nan 8.230 nan 0.000 0.416 152 T N 0.068 114.714 114.554 0.153 0.000 2.887 152 T HA 0.933 5.271 4.350 -0.020 0.000 0.292 152 T C -0.689 173.684 174.700 -0.546 0.000 1.087 152 T CA -0.795 61.134 62.100 -0.284 0.000 1.009 152 T CB 2.484 71.059 68.868 -0.488 0.000 1.203 152 T HN 0.666 nan 8.240 nan 0.000 0.518 153 A N -0.084 122.174 122.820 -0.937 0.000 2.539 153 A HA 0.891 5.199 4.320 -0.020 0.000 0.296 153 A C -0.570 176.690 177.584 -0.540 0.000 1.073 153 A CA -0.723 50.819 52.037 -0.824 0.000 0.700 153 A CB 1.375 19.479 19.000 -1.493 0.000 1.296 153 A HN 1.760 nan 8.150 nan 0.000 0.405 154 A N 2.780 125.444 122.820 -0.259 0.000 3.105 154 A HA 0.691 4.999 4.320 -0.020 0.000 0.336 154 A C -2.671 174.674 177.584 -0.398 0.000 1.042 154 A CA -1.352 50.583 52.037 -0.170 0.000 0.851 154 A CB 0.026 19.071 19.000 0.075 0.000 1.068 154 A HN 0.533 nan 8.150 nan 0.000 0.477 155 P HA 0.187 nan 4.420 nan 0.000 0.276 155 P C -0.373 176.650 177.300 -0.461 0.000 1.252 155 P CA -0.091 62.787 63.100 -0.370 0.000 0.802 155 P CB 0.865 32.405 31.700 -0.267 0.000 1.035 156 Q N -0.105 119.503 119.800 -0.320 0.000 2.500 156 Q HA 0.109 4.437 4.340 -0.020 0.000 0.215 156 Q C 1.338 177.145 176.000 -0.322 0.000 1.062 156 Q CA -0.302 55.298 55.803 -0.338 0.000 0.996 156 Q CB 0.226 28.845 28.738 -0.198 0.000 1.239 156 Q HN 0.578 nan 8.270 nan 0.000 0.578 157 c N -1.895 116.513 118.600 -0.320 0.000 2.539 157 c HA 0.249 4.807 4.570 -0.020 0.000 0.271 157 c C 0.781 175.086 174.090 0.359 0.000 1.412 157 c CA -0.804 55.396 56.329 -0.216 0.000 1.729 157 c CB -0.919 41.408 42.510 -0.304 0.000 1.739 157 c HN 0.344 nan 8.230 nan 0.000 0.570 158 V N 1.400 121.488 119.914 0.291 0.000 2.432 158 V HA 0.252 4.361 4.120 -0.020 0.000 0.275 158 V C -0.483 175.800 176.094 0.314 0.000 1.043 158 V CA -0.147 62.324 62.300 0.284 0.000 0.925 158 V CB 0.587 32.487 31.823 0.128 0.000 0.985 158 V HN 0.534 nan 8.190 nan 0.000 0.466 159 Y N 8.223 128.518 120.300 -0.008 0.000 2.330 159 Y HA 0.615 5.153 4.550 -0.020 0.000 0.336 159 Y C -1.706 174.047 175.900 -0.245 0.000 1.036 159 Y CA -2.110 55.746 58.100 -0.408 0.000 1.125 159 Y CB 1.603 39.466 38.460 -0.994 0.000 1.194 159 Y HN 0.525 nan 8.280 nan 0.000 0.469 160 P HA 0.098 nan 4.420 nan 0.000 0.279 160 P C -1.200 175.882 177.300 -0.365 0.000 1.252 160 P CA -0.430 62.070 63.100 -1.000 0.000 0.811 160 P CB 1.127 32.341 31.700 -0.810 0.000 1.035 161 D N 2.073 122.346 120.400 -0.210 0.000 2.348 161 D HA 0.020 4.648 4.640 -0.020 0.000 0.253 161 D C -1.149 175.121 176.300 -0.051 0.000 1.161 161 D CA -1.603 52.393 54.000 -0.007 0.000 0.876 161 D CB 1.195 42.057 40.800 0.103 0.000 1.160 161 D HN 0.153 nan 8.370 nan 0.000 0.459 162 P HA -0.157 nan 4.420 nan 0.000 0.217 162 P C 0.373 177.675 177.300 0.003 0.000 1.148 162 P CA 1.334 64.422 63.100 -0.020 0.000 0.828 162 P CB 0.387 32.082 31.700 -0.008 0.000 0.783 163 N N -1.122 117.579 118.700 0.001 0.000 2.432 163 N HA 0.125 4.853 4.740 -0.020 0.000 0.174 163 N C 1.605 177.130 175.510 0.025 0.000 1.037 163 N CA 0.356 53.417 53.050 0.019 0.000 0.892 163 N CB 0.019 38.495 38.487 -0.019 0.000 1.049 163 N HN 0.106 nan 8.380 nan 0.000 0.442 164 L N -0.995 120.232 121.223 0.007 0.000 2.878 164 L HA 0.376 4.705 4.340 -0.020 0.000 0.253 164 L C 2.103 179.003 176.870 0.050 0.000 1.135 164 L CA -0.132 54.733 54.840 0.041 0.000 0.943 164 L CB 0.258 42.313 42.059 -0.007 0.000 1.307 164 L HN 0.101 nan 8.230 nan 0.000 0.545 165 G N 0.175 108.966 108.800 -0.015 0.000 2.513 165 G HA2 -0.314 3.634 3.960 -0.020 0.000 0.219 165 G HA3 -0.314 3.634 3.960 -0.020 0.000 0.219 165 G C 1.526 176.393 174.900 -0.055 0.000 1.160 165 G CA 1.832 46.874 45.100 -0.097 0.000 0.767 165 G HN 0.208 nan 8.290 nan 0.000 0.571 166 T N 0.212 114.753 114.554 -0.021 0.000 2.684 166 T HA -0.121 4.218 4.350 -0.020 0.000 0.267 166 T C 2.595 177.304 174.700 0.016 0.000 1.036 166 T CA 1.511 63.609 62.100 -0.004 0.000 1.148 166 T CB -0.216 68.664 68.868 0.020 0.000 0.863 166 T HN 0.083 nan 8.240 nan 0.000 0.436 167 V N 1.099 121.050 119.914 0.061 0.000 2.453 167 V HA -0.041 4.067 4.120 -0.020 0.000 0.247 167 V C 2.358 178.477 176.094 0.042 0.000 1.048 167 V CA 1.183 63.513 62.300 0.050 0.000 1.049 167 V CB -0.529 31.378 31.823 0.140 0.000 0.672 167 V HN 0.498 nan 8.190 nan 0.000 0.457 168 I N 0.715 121.386 120.570 0.168 0.000 2.286 168 I HA -0.259 3.899 4.170 -0.020 0.000 0.248 168 I C 2.138 178.301 176.117 0.077 0.000 1.115 168 I CA 1.745 63.181 61.300 0.227 0.000 1.392 168 I CB -0.618 37.518 38.000 0.226 0.000 1.065 168 I HN 0.429 nan 8.210 nan 0.000 0.418 169 N N 0.393 119.107 118.700 0.024 0.000 2.519 169 N HA -0.153 4.575 4.740 -0.020 0.000 0.186 169 N C 1.743 177.235 175.510 -0.031 0.000 1.062 169 N CA 1.135 54.183 53.050 -0.003 0.000 0.910 169 N CB -0.008 38.467 38.487 -0.020 0.000 0.958 169 N HN 0.363 nan 8.380 nan 0.000 0.445 170 S N 0.175 115.837 115.700 -0.063 0.000 2.562 170 S HA 0.234 4.692 4.470 -0.020 0.000 0.221 170 S C 1.216 175.741 174.600 -0.125 0.000 0.975 170 S CA 0.354 58.493 58.200 -0.102 0.000 0.918 170 S CB 0.165 63.279 63.200 -0.144 0.000 0.772 170 S HN 0.313 nan 8.310 nan 0.000 0.531 171 A N 0.049 122.806 122.820 -0.106 0.000 2.847 171 A HA -0.224 4.084 4.320 -0.020 0.000 0.263 171 A C 1.505 178.986 177.584 -0.171 0.000 1.391 171 A CA 1.417 53.397 52.037 -0.095 0.000 0.866 171 A CB -3.077 15.883 19.000 -0.067 0.000 1.057 171 A HN 0.697 nan 8.150 nan 0.000 0.673 172 T N -1.604 112.750 114.554 -0.333 0.000 3.055 172 T HA 0.268 4.607 4.350 -0.020 0.000 0.265 172 T C 0.396 174.814 174.700 -0.471 0.000 1.111 172 T CA 0.987 62.821 62.100 -0.445 0.000 1.118 172 T CB -0.446 68.064 68.868 -0.598 0.000 0.909 172 T HN 0.461 nan 8.240 nan 0.000 0.501 173 F N 1.991 121.836 119.950 -0.174 0.000 2.427 173 F HA 0.301 4.817 4.527 -0.019 0.000 0.352 173 F C 1.371 177.072 175.800 -0.164 0.000 1.100 173 F CA -0.960 56.920 58.000 -0.201 0.000 1.191 173 F CB 0.934 39.785 39.000 -0.249 0.000 1.128 173 F HN 0.037 nan 8.300 nan 0.000 0.533 174 D N 2.111 122.535 120.400 0.040 0.000 2.194 174 D HA 0.078 4.706 4.640 -0.020 0.000 0.204 174 D C 0.507 176.767 176.300 -0.066 0.000 0.964 174 D CA 0.806 54.798 54.000 -0.013 0.000 0.846 174 D CB 0.305 41.105 40.800 -0.000 0.000 0.962 174 D HN 0.451 nan 8.370 nan 0.000 0.490 175 A N 0.282 122.976 122.820 -0.210 0.000 2.549 175 A HA 0.565 4.874 4.320 -0.020 0.000 0.297 175 A C -1.474 175.679 177.584 -0.719 0.000 1.061 175 A CA -0.577 51.212 52.037 -0.414 0.000 0.690 175 A CB 1.852 20.458 19.000 -0.657 0.000 1.287 175 A HN -0.059 nan 8.150 nan 0.000 0.402 176 I N 0.737 120.954 120.570 -0.588 0.000 2.498 176 I HA 0.453 4.611 4.170 -0.020 0.000 0.290 176 I C -1.614 174.221 176.117 -0.469 0.000 1.032 176 I CA -0.690 60.227 61.300 -0.640 0.000 1.073 176 I CB 1.414 39.251 38.000 -0.272 0.000 1.251 176 I HN 0.831 nan 8.210 nan 0.000 0.426 177 W N 6.115 127.304 121.300 -0.185 0.000 2.336 177 W HA 0.660 5.311 4.660 -0.016 0.000 0.315 177 W C -0.631 175.728 176.519 -0.267 0.000 1.016 177 W CA -1.168 56.116 57.345 -0.101 0.000 1.318 177 W CB 0.282 29.697 29.460 -0.074 0.000 1.247 177 W HN 0.043 nan 8.180 nan 0.000 0.414 178 V N 3.588 123.358 119.914 -0.240 0.000 2.555 178 V HA 0.061 4.170 4.120 -0.020 0.000 0.286 178 V C 0.565 176.222 176.094 -0.728 0.000 1.044 178 V CA -0.599 61.236 62.300 -0.774 0.000 1.026 178 V CB 0.765 31.768 31.823 -1.366 0.000 0.981 178 V HN 0.527 nan 8.190 nan 0.000 0.480 179 Q N 3.944 123.282 119.800 -0.769 0.000 2.381 179 Q HA 0.253 4.581 4.340 -0.020 0.000 0.243 179 Q C -0.782 174.676 176.000 -0.904 0.000 1.154 179 Q CA 0.032 55.315 55.803 -0.866 0.000 0.899 179 Q CB 0.149 28.282 28.738 -1.008 0.000 1.396 179 Q HN 0.677 nan 8.270 nan 0.000 0.485 180 F N 3.833 123.522 119.950 -0.434 0.000 2.752 180 F HA 0.170 4.684 4.527 -0.021 0.000 0.332 180 F C -0.425 175.374 175.800 -0.001 0.000 1.188 180 F CA -0.517 57.341 58.000 -0.237 0.000 1.296 180 F CB -0.429 38.388 39.000 -0.305 0.000 1.526 180 F HN 0.390 nan 8.300 nan 0.000 0.576 181 Y N -3.431 116.901 120.300 0.052 0.000 2.725 181 Y HA 0.381 4.920 4.550 -0.019 0.000 0.333 181 Y C 0.319 176.227 175.900 0.012 0.000 1.242 181 Y CA -2.390 55.754 58.100 0.072 0.000 1.059 181 Y CB 0.377 38.885 38.460 0.081 0.000 1.306 181 Y HN -0.054 nan 8.280 nan 0.000 0.454 182 N N 0.570 119.410 118.700 0.234 0.000 2.708 182 N HA -0.245 4.483 4.740 -0.020 0.000 0.251 182 N C -1.039 174.495 175.510 0.041 0.000 1.123 182 N CA 1.407 54.525 53.050 0.114 0.000 0.739 182 N CB -1.069 37.468 38.487 0.083 0.000 1.113 182 N HN 0.800 nan 8.380 nan 0.000 0.561 183 N N -1.122 117.612 118.700 0.056 0.000 2.875 183 N HA 0.202 4.931 4.740 -0.020 0.000 0.253 183 N C -2.441 173.117 175.510 0.079 0.000 1.296 183 N CA -0.965 52.111 53.050 0.043 0.000 0.816 183 N CB 1.371 39.862 38.487 0.006 0.000 1.504 183 N HN -0.252 nan 8.380 nan 0.000 0.582 184 P HA -0.082 nan 4.420 nan 0.000 0.223 184 P C 1.147 178.494 177.300 0.079 0.000 1.144 184 P CA 0.940 64.086 63.100 0.076 0.000 0.783 184 P CB 0.514 32.246 31.700 0.055 0.000 0.771 185 Q N -1.236 118.611 119.800 0.079 0.000 2.291 185 Q HA -0.079 4.249 4.340 -0.020 0.000 0.205 185 Q C 1.408 177.484 176.000 0.127 0.000 0.970 185 Q CA 1.323 57.178 55.803 0.087 0.000 0.876 185 Q CB -0.591 28.193 28.738 0.077 0.000 0.935 185 Q HN 0.409 nan 8.270 nan 0.000 0.455 186 c N -2.115 116.581 118.600 0.160 0.000 3.486 186 c HA 0.570 5.128 4.570 -0.020 0.000 0.264 186 c C 0.692 174.978 174.090 0.327 0.000 1.756 186 c CA -0.734 55.745 56.329 0.249 0.000 1.764 186 c CB -0.580 42.106 42.510 0.293 0.000 3.238 186 c HN 0.123 nan 8.230 nan 0.000 0.524 187 S N -0.905 114.944 115.700 0.249 0.000 2.704 187 S HA 0.655 5.114 4.470 -0.020 0.000 0.296 187 S C -1.058 173.688 174.600 0.243 0.000 1.138 187 S CA -0.505 57.872 58.200 0.295 0.000 0.875 187 S CB 0.939 64.320 63.200 0.300 0.000 1.151 187 S HN 0.381 nan 8.310 nan 0.000 0.500 188 Y N 1.241 121.629 120.300 0.147 0.000 2.569 188 Y HA 0.282 4.822 4.550 -0.017 0.000 0.332 188 Y C 1.054 177.003 175.900 0.081 0.000 1.120 188 Y CA 0.760 58.906 58.100 0.077 0.000 1.416 188 Y CB 0.513 39.001 38.460 0.047 0.000 1.210 188 Y HN 0.743 nan 8.280 nan 0.000 0.528 189 S N 1.884 117.393 115.700 -0.318 0.000 2.811 189 S HA 0.151 4.610 4.470 -0.020 0.000 0.237 189 S C -0.297 174.175 174.600 -0.214 0.000 1.038 189 S CA 0.298 58.392 58.200 -0.176 0.000 0.881 189 S CB 0.432 63.575 63.200 -0.095 0.000 0.815 189 S HN 0.531 nan 8.310 nan 0.000 0.582 190 S N 0.707 116.202 115.700 -0.342 0.000 2.488 190 S HA 0.489 4.947 4.470 -0.020 0.000 0.151 190 S C 0.203 174.665 174.600 -0.230 0.000 1.401 190 S CA -0.252 57.834 58.200 -0.190 0.000 1.221 190 S CB 0.835 63.983 63.200 -0.087 0.000 1.407 190 S HN 0.728 nan 8.310 nan 0.000 0.406 191 G N 2.420 111.027 108.800 -0.323 0.000 2.283 191 G HA2 -0.284 3.664 3.960 -0.020 0.000 0.280 191 G HA3 -0.284 3.664 3.960 -0.020 0.000 0.280 191 G C -0.238 174.537 174.900 -0.208 0.000 1.029 191 G CA 0.480 45.513 45.100 -0.112 0.000 0.840 191 G HN 0.659 nan 8.290 nan 0.000 0.505 192 N N -0.943 117.433 118.700 -0.538 0.000 2.549 192 N HA 0.658 5.386 4.740 -0.020 0.000 0.281 192 N C 0.629 175.945 175.510 -0.323 0.000 1.084 192 N CA 0.360 53.231 53.050 -0.298 0.000 0.862 192 N CB 1.075 39.447 38.487 -0.193 0.000 1.333 192 N HN 0.379 nan 8.380 nan 0.000 0.523 193 A N 2.614 125.371 122.820 -0.105 0.000 2.267 193 A HA 0.085 4.393 4.320 -0.020 0.000 0.213 193 A C 1.665 179.274 177.584 0.042 0.000 1.192 193 A CA 0.216 52.252 52.037 -0.002 0.000 0.851 193 A CB -0.365 18.592 19.000 -0.072 0.000 0.881 193 A HN 0.806 nan 8.150 nan 0.000 0.494 194 E N 0.669 120.893 120.200 0.039 0.000 2.108 194 E HA -0.277 4.062 4.350 -0.020 0.000 0.203 194 E C 2.054 178.700 176.600 0.077 0.000 1.022 194 E CA 1.666 58.103 56.400 0.061 0.000 0.823 194 E CB -0.232 29.495 29.700 0.046 0.000 0.744 194 E HN 0.578 nan 8.360 nan 0.000 0.456 195 A N 0.610 123.471 122.820 0.068 0.000 1.902 195 A HA -0.169 4.139 4.320 -0.020 0.000 0.217 195 A C 2.139 179.815 177.584 0.153 0.000 1.181 195 A CA 1.462 53.560 52.037 0.102 0.000 0.623 195 A CB -0.644 18.410 19.000 0.089 0.000 0.818 195 A HN 0.398 nan 8.150 nan 0.000 0.443 196 L N -0.715 120.591 121.223 0.138 0.000 2.005 196 L HA -0.083 4.245 4.340 -0.020 0.000 0.207 196 L C 2.505 179.444 176.870 0.116 0.000 1.072 196 L CA 2.085 56.999 54.840 0.123 0.000 0.744 196 L CB -0.425 41.684 42.059 0.082 0.000 0.895 196 L HN 0.413 nan 8.230 nan 0.000 0.433 197 M N -0.537 119.138 119.600 0.125 0.000 2.202 197 M HA -0.222 4.246 4.480 -0.020 0.000 0.262 197 M C 2.044 178.488 176.300 0.240 0.000 1.063 197 M CA 2.049 57.465 55.300 0.192 0.000 1.097 197 M CB -0.661 32.032 32.600 0.155 0.000 1.382 197 M HN 0.467 nan 8.290 nan 0.000 0.413 198 N N 0.546 119.356 118.700 0.185 0.000 2.171 198 N HA -0.061 4.667 4.740 -0.020 0.000 0.184 198 N C 1.583 177.216 175.510 0.206 0.000 1.021 198 N CA 1.543 54.688 53.050 0.157 0.000 0.854 198 N CB -0.001 38.557 38.487 0.120 0.000 0.994 198 N HN 0.267 nan 8.380 nan 0.000 0.426 199 A N 0.531 123.540 122.820 0.314 0.000 1.902 199 A HA -0.159 4.149 4.320 -0.020 0.000 0.217 199 A C 2.104 180.070 177.584 0.638 0.000 1.181 199 A CA 1.285 53.622 52.037 0.501 0.000 0.623 199 A CB -1.429 17.988 19.000 0.696 0.000 0.818 199 A HN 0.731 nan 8.150 nan 0.000 0.443 200 W N 0.847 122.372 121.300 0.375 0.000 2.358 200 W HA -0.205 4.445 4.660 -0.017 0.000 0.303 200 W C 2.094 178.780 176.519 0.279 0.000 1.208 200 W CA 1.766 59.317 57.345 0.343 0.000 1.274 200 W CB -0.290 29.201 29.460 0.052 0.000 1.138 200 W HN 0.309 nan 8.180 nan 0.000 0.515 201 R N 0.327 120.764 120.500 -0.104 0.000 2.091 201 R HA -0.225 4.104 4.340 -0.020 0.000 0.238 201 R C 2.336 178.479 176.300 -0.262 0.000 1.136 201 R CA 2.261 58.214 56.100 -0.244 0.000 0.959 201 R CB -0.632 29.644 30.300 -0.040 0.000 0.856 201 R HN 0.242 nan 8.270 nan 0.000 0.437 202 E N -0.503 119.593 120.200 -0.173 0.000 2.031 202 E HA -0.211 4.127 4.350 -0.020 0.000 0.193 202 E C 1.556 177.853 176.600 -0.506 0.000 0.994 202 E CA 1.487 57.678 56.400 -0.348 0.000 0.800 202 E CB -0.120 29.373 29.700 -0.344 0.000 0.752 202 E HN 0.340 nan 8.360 nan 0.000 0.447 203 W N 0.772 121.892 121.300 -0.301 0.000 2.363 203 W HA -0.140 4.510 4.660 -0.017 0.000 0.296 203 W C 2.779 179.098 176.519 -0.334 0.000 1.212 203 W CA 1.578 58.781 57.345 -0.236 0.000 1.260 203 W CB -0.336 29.135 29.460 0.018 0.000 1.131 203 W HN 0.197 nan 8.180 nan 0.000 0.530 204 S N -1.086 114.390 115.700 -0.374 0.000 2.489 204 S HA -0.043 4.415 4.470 -0.020 0.000 0.228 204 S C 1.634 176.074 174.600 -0.267 0.000 0.995 204 S CA 0.881 58.803 58.200 -0.464 0.000 0.934 204 S CB -0.380 62.225 63.200 -0.991 0.000 0.771 204 S HN 0.239 nan 8.310 nan 0.000 0.522 205 M N 0.420 119.868 119.600 -0.254 0.000 2.429 205 M HA 0.233 4.702 4.480 -0.020 0.000 0.265 205 M C 2.000 178.189 176.300 -0.184 0.000 1.120 205 M CA 0.930 56.136 55.300 -0.157 0.000 1.173 205 M CB 0.067 32.576 32.600 -0.152 0.000 1.343 205 M HN 0.209 nan 8.290 nan 0.000 0.464 206 K N 0.196 120.410 120.400 -0.310 0.000 2.334 206 K HA 0.256 4.564 4.320 -0.020 0.000 0.195 206 K C 0.500 177.023 176.600 -0.130 0.000 1.045 206 K CA -0.071 56.035 56.287 -0.301 0.000 1.004 206 K CB 0.372 32.492 32.500 -0.635 0.000 0.837 206 K HN 0.134 nan 8.250 nan 0.000 0.510 207 A N 2.155 124.934 122.820 -0.069 0.000 2.492 207 A HA 0.060 4.368 4.320 -0.020 0.000 0.254 207 A C -0.240 177.376 177.584 0.053 0.000 1.091 207 A CA 0.037 52.149 52.037 0.126 0.000 0.768 207 A CB 0.020 19.197 19.000 0.294 0.000 1.028 207 A HN 0.234 nan 8.150 nan 0.000 0.498 208 R N 2.172 122.714 120.500 0.070 0.000 3.701 208 R HA 0.264 4.592 4.340 -0.020 0.000 0.210 208 R C -0.118 176.198 176.300 0.026 0.000 1.598 208 R CA 0.146 56.259 56.100 0.023 0.000 1.427 208 R CB -0.036 30.272 30.300 0.014 0.000 1.339 208 R HN 0.714 nan 8.270 nan 0.000 0.720 209 T N -1.104 113.458 114.554 0.013 0.000 2.843 209 T HA 0.208 4.547 4.350 -0.020 0.000 0.302 209 T C 0.469 175.157 174.700 -0.020 0.000 1.232 209 T CA -0.781 61.326 62.100 0.011 0.000 1.009 209 T CB 1.464 70.355 68.868 0.037 0.000 1.254 209 T HN 0.098 nan 8.240 nan 0.000 0.504 210 K N 0.879 121.273 120.400 -0.010 0.000 2.167 210 K HA 0.236 4.544 4.320 -0.020 0.000 0.203 210 K C 0.186 176.793 176.600 0.012 0.000 1.052 210 K CA 0.963 57.244 56.287 -0.010 0.000 0.956 210 K CB 0.129 32.635 32.500 0.011 0.000 0.735 210 K HN 0.334 nan 8.250 nan 0.000 0.451 211 K N 0.982 121.411 120.400 0.049 0.000 2.426 211 K HA 0.355 4.663 4.320 -0.020 0.000 0.254 211 K C -0.969 175.736 176.600 0.174 0.000 0.936 211 K CA -0.657 55.699 56.287 0.115 0.000 0.801 211 K CB 2.631 35.273 32.500 0.237 0.000 1.139 211 K HN -0.308 nan 8.250 nan 0.000 0.424 212 V N 4.387 124.424 119.914 0.205 0.000 2.409 212 V HA 0.455 4.563 4.120 -0.020 0.000 0.291 212 V C -0.643 175.695 176.094 0.406 0.000 1.020 212 V CA -0.812 61.679 62.300 0.319 0.000 0.848 212 V CB 0.700 32.720 31.823 0.329 0.000 0.990 212 V HN 0.485 nan 8.190 nan 0.000 0.430 213 F N 4.219 124.286 119.950 0.194 0.000 2.432 213 F HA 0.654 5.167 4.527 -0.024 0.000 0.329 213 F C 0.014 176.017 175.800 0.338 0.000 1.076 213 F CA -1.126 57.017 58.000 0.239 0.000 1.018 213 F CB 1.550 40.777 39.000 0.379 0.000 1.201 213 F HN 0.216 nan 8.300 nan 0.000 0.489 214 L N 2.078 123.596 121.223 0.492 0.000 2.264 214 L HA 0.535 4.863 4.340 -0.020 0.000 0.289 214 L C 0.508 177.553 176.870 0.293 0.000 1.044 214 L CA -0.109 54.996 54.840 0.443 0.000 0.807 214 L CB 0.807 43.045 42.059 0.298 0.000 1.192 214 L HN 0.716 nan 8.230 nan 0.000 0.425 215 G N 3.207 112.113 108.800 0.177 0.000 2.319 215 G HA2 0.595 4.544 3.960 -0.020 0.000 0.308 215 G HA3 0.595 4.544 3.960 -0.020 0.000 0.308 215 G C -0.967 173.977 174.900 0.073 0.000 1.117 215 G CA -0.129 45.092 45.100 0.201 0.000 0.903 215 G HN 0.285 nan 8.290 nan 0.000 0.436 216 F N 2.670 122.870 119.950 0.416 0.000 2.577 216 F HA 0.544 5.059 4.527 -0.020 0.000 0.318 216 F C -2.020 173.727 175.800 -0.089 0.000 1.065 216 F CA -2.291 55.833 58.000 0.208 0.000 0.929 216 F CB 3.263 42.277 39.000 0.024 0.000 1.237 216 F HN 0.234 nan 8.300 nan 0.000 0.468 217 P HA 0.230 nan 4.420 nan 0.000 0.288 217 P C -0.453 176.789 177.300 -0.097 0.000 1.267 217 P CA -0.295 62.721 63.100 -0.141 0.000 0.815 217 P CB 1.682 33.261 31.700 -0.202 0.000 0.989 218 A N 1.793 124.569 122.820 -0.072 0.000 2.206 218 A HA 0.007 4.315 4.320 -0.020 0.000 0.211 218 A C 0.776 178.451 177.584 0.153 0.000 1.158 218 A CA 1.153 53.120 52.037 -0.116 0.000 0.761 218 A CB -0.695 18.362 19.000 0.095 0.000 0.801 218 A HN 0.698 nan 8.150 nan 0.000 0.473 219 H N -2.458 116.545 119.070 -0.113 0.000 3.064 219 H HA 0.267 4.810 4.556 -0.022 0.000 0.352 219 H C -2.752 172.145 175.328 -0.717 0.000 1.260 219 H CA -1.166 54.623 56.048 -0.430 0.000 1.160 219 H CB 1.824 31.382 29.762 -0.340 0.000 1.879 219 H HN -0.146 nan 8.280 nan 0.000 0.544 220 P HA -0.116 nan 4.420 nan 0.000 0.218 220 P C 0.735 177.871 177.300 -0.272 0.000 1.148 220 P CA 1.309 64.062 63.100 -0.578 0.000 0.822 220 P CB 0.421 31.777 31.700 -0.574 0.000 0.784 221 D N -1.266 118.974 120.400 -0.267 0.000 2.277 221 D HA 0.001 4.629 4.640 -0.020 0.000 0.208 221 D C 1.854 177.735 176.300 -0.699 0.000 0.962 221 D CA 0.788 54.467 54.000 -0.536 0.000 0.865 221 D CB -0.424 39.851 40.800 -0.875 0.000 0.939 221 D HN 0.042 nan 8.370 nan 0.000 0.510 222 A N 0.168 122.416 122.820 -0.954 0.000 2.125 222 A HA 0.293 4.601 4.320 -0.020 0.000 0.219 222 A C 1.055 178.612 177.584 -0.045 0.000 1.156 222 A CA 1.266 52.925 52.037 -0.630 0.000 0.671 222 A CB 0.056 18.753 19.000 -0.505 0.000 0.794 222 A HN 0.220 nan 8.150 nan 0.000 0.459 223 A N -3.308 119.463 122.820 -0.081 0.000 2.612 223 A HA 0.564 4.872 4.320 -0.020 0.000 0.293 223 A C 1.018 178.623 177.584 0.035 0.000 1.075 223 A CA 0.100 52.145 52.037 0.014 0.000 0.680 223 A CB -0.054 18.929 19.000 -0.029 0.000 1.279 223 A HN 0.684 nan 8.150 nan 0.000 0.411 224 G N 0.328 109.170 108.800 0.069 0.000 2.440 224 G HA2 0.261 4.209 3.960 -0.020 0.000 0.218 224 G HA3 0.261 4.209 3.960 -0.020 0.000 0.218 224 G C 0.762 175.714 174.900 0.086 0.000 1.154 224 G CA 1.863 47.002 45.100 0.065 0.000 0.767 224 G HN 2.074 nan 8.290 nan 0.000 0.552 225 S N -3.988 111.791 115.700 0.131 0.000 2.596 225 S HA 0.568 5.026 4.470 -0.020 0.000 0.270 225 S C 0.338 175.081 174.600 0.239 0.000 1.155 225 S CA 0.303 58.599 58.200 0.160 0.000 0.827 225 S CB 1.552 64.829 63.200 0.129 0.000 1.130 225 S HN 1.712 nan 8.310 nan 0.000 0.467 226 G N -0.204 108.761 108.800 0.275 0.000 2.201 226 G HA2 -0.207 3.741 3.960 -0.020 0.000 0.212 226 G HA3 -0.207 3.741 3.960 -0.020 0.000 0.212 226 G C -0.185 174.932 174.900 0.362 0.000 0.994 226 G CA -0.065 45.247 45.100 0.354 0.000 0.644 226 G HN 1.422 nan 8.290 nan 0.000 0.508 227 Y N 1.544 121.956 120.300 0.185 0.000 2.620 227 Y HA 0.529 5.066 4.550 -0.022 0.000 0.330 227 Y C 0.510 176.438 175.900 0.048 0.000 1.186 227 Y CA 0.594 58.748 58.100 0.090 0.000 1.467 227 Y CB 0.395 38.860 38.460 0.009 0.000 1.262 227 Y HN 0.314 nan 8.280 nan 0.000 0.550 228 M N 10.189 129.219 119.600 -0.950 0.000 2.151 228 M HA 0.458 4.926 4.480 -0.020 0.000 0.290 228 M C -2.789 172.920 176.300 -0.986 0.000 0.965 228 M CA -2.161 52.540 55.300 -0.999 0.000 0.930 228 M CB 1.708 33.742 32.600 -0.944 0.000 1.560 228 M HN 0.385 nan 8.290 nan 0.000 0.438 229 P HA 0.058 nan 4.420 nan 0.000 0.266 229 P C -2.390 174.701 177.300 -0.347 0.000 1.186 229 P CA -0.586 62.315 63.100 -0.332 0.000 0.767 229 P CB 0.026 31.633 31.700 -0.154 0.000 0.820 230 P HA -0.237 nan 4.420 nan 0.000 0.215 230 P C 1.233 178.278 177.300 -0.424 0.000 1.157 230 P CA 2.060 64.749 63.100 -0.684 0.000 0.874 230 P CB -0.371 30.847 31.700 -0.804 0.000 0.790 231 A N -0.340 122.308 122.820 -0.286 0.000 1.978 231 A HA -0.223 4.085 4.320 -0.020 0.000 0.220 231 A C 2.036 179.520 177.584 -0.167 0.000 1.170 231 A CA 1.749 53.666 52.037 -0.199 0.000 0.636 231 A CB -1.001 17.905 19.000 -0.156 0.000 0.810 231 A HN 0.190 nan 8.150 nan 0.000 0.448 232 K N -0.675 119.608 120.400 -0.194 0.000 2.228 232 K HA 0.066 4.374 4.320 -0.020 0.000 0.202 232 K C 1.734 178.234 176.600 -0.167 0.000 1.051 232 K CA 0.911 57.145 56.287 -0.089 0.000 0.960 232 K CB -0.104 32.323 32.500 -0.122 0.000 0.743 232 K HN 0.293 nan 8.250 nan 0.000 0.458 233 V N 1.961 121.625 119.914 -0.416 0.000 2.358 233 V HA -0.239 3.869 4.120 -0.020 0.000 0.246 233 V C 1.999 177.614 176.094 -0.799 0.000 1.047 233 V CA 1.702 63.623 62.300 -0.632 0.000 1.035 233 V CB -0.309 31.051 31.823 -0.772 0.000 0.658 233 V HN 0.259 nan 8.190 nan 0.000 0.452 234 K N -0.912 119.087 120.400 -0.668 0.000 2.097 234 K HA -0.143 4.165 4.320 -0.020 0.000 0.205 234 K C 2.080 178.583 176.600 -0.163 0.000 1.050 234 K CA 1.707 57.684 56.287 -0.518 0.000 0.938 234 K CB -0.245 32.157 32.500 -0.162 0.000 0.718 234 K HN 0.452 nan 8.250 nan 0.000 0.442 235 F N 0.947 120.765 119.950 -0.221 0.000 2.149 235 F HA -0.107 4.407 4.527 -0.022 0.000 0.294 235 F C 2.384 178.105 175.800 -0.133 0.000 1.095 235 F CA 1.358 59.268 58.000 -0.149 0.000 1.276 235 F CB 0.006 38.910 39.000 -0.159 0.000 1.023 235 F HN 0.081 nan 8.300 nan 0.000 0.480 236 H N -0.843 118.157 119.070 -0.116 0.000 2.294 236 H HA -0.014 4.529 4.556 -0.021 0.000 0.306 236 H C 2.374 177.581 175.328 -0.202 0.000 1.065 236 H CA 2.171 58.127 56.048 -0.153 0.000 1.343 236 H CB -0.324 29.404 29.762 -0.056 0.000 1.396 236 H HN 0.171 nan 8.280 nan 0.000 0.506 237 V N 0.772 120.633 119.914 -0.087 0.000 2.300 237 V HA -0.167 3.941 4.120 -0.020 0.000 0.241 237 V C 2.418 178.439 176.094 -0.122 0.000 1.034 237 V CA 1.060 63.259 62.300 -0.167 0.000 1.021 237 V CB -0.648 31.030 31.823 -0.241 0.000 0.662 237 V HN 0.172 nan 8.190 nan 0.000 0.458 238 F N 0.404 120.211 119.950 -0.238 0.000 2.115 238 F HA -0.123 4.389 4.527 -0.024 0.000 0.300 238 F C 0.144 175.760 175.800 -0.307 0.000 1.092 238 F CA 1.343 59.153 58.000 -0.317 0.000 1.245 238 F CB -2.741 36.140 39.000 -0.198 0.000 0.995 238 F HN 0.281 nan 8.300 nan 0.000 0.481 239 P HA -0.158 nan 4.420 nan 0.000 0.215 239 P C 1.594 178.840 177.300 -0.090 0.000 1.157 239 P CA 2.477 65.521 63.100 -0.094 0.000 0.868 239 P CB -0.161 31.451 31.700 -0.147 0.000 0.788 240 A N -0.722 122.052 122.820 -0.077 0.000 2.016 240 A HA 0.107 4.415 4.320 -0.020 0.000 0.217 240 A C 2.204 179.817 177.584 0.049 0.000 1.162 240 A CA 1.539 53.577 52.037 0.002 0.000 0.662 240 A CB -1.301 17.728 19.000 0.049 0.000 0.812 240 A HN 0.184 nan 8.150 nan 0.000 0.450 241 A N 0.239 122.963 122.820 -0.159 0.000 1.935 241 A HA -0.008 4.300 4.320 -0.020 0.000 0.214 241 A C 1.981 179.363 177.584 -0.337 0.000 1.178 241 A CA 1.179 53.050 52.037 -0.277 0.000 0.640 241 A CB -0.255 18.197 19.000 -0.914 0.000 0.825 241 A HN 0.413 nan 8.150 nan 0.000 0.447 242 K N 0.251 120.357 120.400 -0.490 0.000 2.280 242 K HA -0.103 4.205 4.320 -0.020 0.000 0.202 242 K C 1.521 178.111 176.600 -0.016 0.000 1.047 242 K CA 1.060 57.169 56.287 -0.298 0.000 0.942 242 K CB -0.152 32.204 32.500 -0.241 0.000 0.739 242 K HN 0.405 nan 8.250 nan 0.000 0.457 243 K N 1.785 122.193 120.400 0.012 0.000 2.589 243 K HA -0.015 4.293 4.320 -0.020 0.000 0.192 243 K C 0.058 176.740 176.600 0.137 0.000 1.029 243 K CA 0.045 56.367 56.287 0.059 0.000 1.031 243 K CB 0.162 32.687 32.500 0.041 0.000 0.821 243 K HN -0.081 nan 8.250 nan 0.000 0.502 244 S N -0.259 115.604 115.700 0.272 0.000 2.454 244 S HA 0.154 4.613 4.470 -0.020 0.000 0.306 244 S C 0.975 175.906 174.600 0.551 0.000 1.100 244 S CA -0.967 57.511 58.200 0.463 0.000 1.087 244 S CB 0.525 64.084 63.200 0.598 0.000 1.019 244 S HN 0.339 nan 8.310 nan 0.000 0.480 245 Y N 2.710 123.096 120.300 0.144 0.000 2.333 245 Y HA 0.075 4.612 4.550 -0.020 0.000 0.290 245 Y C 1.498 177.485 175.900 0.145 0.000 1.144 245 Y CA 0.399 58.571 58.100 0.121 0.000 1.228 245 Y CB -0.292 38.213 38.460 0.075 0.000 0.985 245 Y HN 0.502 nan 8.280 nan 0.000 0.542 246 K N 0.516 121.004 120.400 0.147 0.000 2.404 246 K HA 0.046 4.354 4.320 -0.020 0.000 0.194 246 K C -0.245 176.499 176.600 0.241 0.000 1.023 246 K CA -0.346 55.962 56.287 0.036 0.000 1.094 246 K CB -0.039 32.361 32.500 -0.167 0.000 0.841 246 K HN 0.111 nan 8.250 nan 0.000 0.523 247 F N 1.298 121.389 119.950 0.236 0.000 2.571 247 F HA 0.074 4.588 4.527 -0.022 0.000 0.384 247 F C 1.181 176.960 175.800 -0.034 0.000 1.058 247 F CA -0.129 57.998 58.000 0.210 0.000 1.200 247 F CB 0.858 39.962 39.000 0.173 0.000 1.077 247 F HN -0.001 nan 8.300 nan 0.000 0.558 248 G N 3.039 111.250 108.800 -0.981 0.000 2.608 248 G HA2 0.461 4.410 3.960 -0.020 0.000 0.210 248 G HA3 0.461 4.410 3.960 -0.020 0.000 0.210 248 G C 0.561 174.346 174.900 -1.858 0.000 1.139 248 G CA 0.442 44.714 45.100 -1.380 0.000 0.812 248 G HN 1.334 nan 8.290 nan 0.000 0.529 249 G N -0.337 107.254 108.800 -2.014 0.000 2.260 249 G HA2 0.279 4.227 3.960 -0.020 0.000 0.250 249 G HA3 0.279 4.227 3.960 -0.020 0.000 0.250 249 G C -1.085 173.636 174.900 -0.298 0.000 1.340 249 G CA -0.338 44.162 45.100 -1.001 0.000 1.056 249 G HN 0.978 nan 8.290 nan 0.000 0.471 250 I N -2.639 118.096 120.570 0.276 0.000 2.892 250 I HA 0.895 5.053 4.170 -0.020 0.000 0.306 250 I C -0.212 176.253 176.117 0.579 0.000 1.078 250 I CA -1.347 60.275 61.300 0.535 0.000 1.032 250 I CB 2.313 40.707 38.000 0.657 0.000 1.229 250 I HN 0.777 nan 8.210 nan 0.000 0.435 251 M N 5.498 125.396 119.600 0.497 0.000 2.364 251 M HA 0.547 5.015 4.480 -0.020 0.000 0.334 251 M C -2.069 174.429 176.300 0.331 0.000 1.107 251 M CA -0.681 54.781 55.300 0.269 0.000 0.988 251 M CB 1.842 34.516 32.600 0.124 0.000 1.673 251 M HN 0.747 nan 8.290 nan 0.000 0.441 252 L N 4.844 126.224 121.223 0.262 0.000 2.305 252 L HA 0.427 4.756 4.340 -0.020 0.000 0.284 252 L C -1.137 175.915 176.870 0.304 0.000 1.013 252 L CA -0.493 54.509 54.840 0.271 0.000 0.819 252 L CB 1.748 43.962 42.059 0.259 0.000 1.227 252 L HN 0.710 nan 8.230 nan 0.000 0.417 253 W N 6.292 127.642 121.300 0.083 0.000 2.283 253 W HA 0.334 4.983 4.660 -0.017 0.000 0.317 253 W C -1.238 175.327 176.519 0.078 0.000 1.042 253 W CA -0.401 56.984 57.345 0.068 0.000 1.348 253 W CB 1.305 30.718 29.460 -0.080 0.000 1.216 253 W HN 0.690 nan 8.180 nan 0.000 0.404 254 D N 1.290 121.578 120.400 -0.188 0.000 2.812 254 D HA 0.198 4.827 4.640 -0.020 0.000 0.318 254 D C 0.584 176.840 176.300 -0.074 0.000 1.234 254 D CA -0.644 53.183 54.000 -0.287 0.000 0.989 254 D CB 0.853 41.123 40.800 -0.883 0.000 1.442 254 D HN 0.002 nan 8.370 nan 0.000 0.537 255 S N -1.591 114.048 115.700 -0.101 0.000 2.353 255 S HA -0.234 4.224 4.470 -0.020 0.000 0.222 255 S C 1.700 176.299 174.600 -0.003 0.000 1.035 255 S CA 1.464 59.650 58.200 -0.024 0.000 1.025 255 S CB -0.780 62.434 63.200 0.024 0.000 0.902 255 S HN 0.485 nan 8.310 nan 0.000 0.440 256 Y N 0.279 120.429 120.300 -0.249 0.000 2.114 256 Y HA -0.212 4.327 4.550 -0.018 0.000 0.282 256 Y C 1.777 177.453 175.900 -0.373 0.000 1.165 256 Y CA 2.039 59.920 58.100 -0.365 0.000 1.148 256 Y CB -0.676 37.461 38.460 -0.539 0.000 0.972 256 Y HN 0.423 nan 8.280 nan 0.000 0.504 257 W N 0.028 121.247 121.300 -0.135 0.000 2.476 257 W HA -0.039 4.607 4.660 -0.023 0.000 0.281 257 W C 2.225 178.718 176.519 -0.044 0.000 1.230 257 W CA 0.953 58.194 57.345 -0.173 0.000 1.287 257 W CB -0.352 29.061 29.460 -0.078 0.000 1.108 257 W HN 0.074 nan 8.180 nan 0.000 0.567 258 D N -0.527 120.002 120.400 0.215 0.000 2.178 258 D HA -0.147 4.481 4.640 -0.020 0.000 0.202 258 D C 1.969 178.381 176.300 0.185 0.000 0.974 258 D CA 1.641 55.793 54.000 0.254 0.000 0.841 258 D CB -0.189 40.790 40.800 0.297 0.000 0.953 258 D HN -0.116 nan 8.370 nan 0.000 0.478 259 T N -0.686 113.918 114.554 0.083 0.000 2.759 259 T HA -0.118 4.220 4.350 -0.020 0.000 0.269 259 T C 2.031 176.733 174.700 0.004 0.000 1.042 259 T CA 1.186 63.303 62.100 0.029 0.000 1.140 259 T CB -0.226 68.609 68.868 -0.055 0.000 0.864 259 T HN 0.001 nan 8.240 nan 0.000 0.455 260 V N 1.832 121.727 119.914 -0.032 0.000 2.302 260 V HA -0.109 3.999 4.120 -0.020 0.000 0.243 260 V C 2.785 178.975 176.094 0.160 0.000 1.036 260 V CA 1.917 64.223 62.300 0.010 0.000 1.020 260 V CB -0.707 31.080 31.823 -0.059 0.000 0.657 260 V HN 0.634 nan 8.190 nan 0.000 0.453 261 S N -0.923 114.942 115.700 0.275 0.000 2.446 261 S HA -0.137 4.321 4.470 -0.020 0.000 0.225 261 S C 1.065 175.800 174.600 0.225 0.000 1.016 261 S CA 0.540 58.918 58.200 0.298 0.000 0.943 261 S CB -0.253 63.181 63.200 0.390 0.000 0.786 261 S HN 0.662 nan 8.310 nan 0.000 0.508 262 Q N -0.577 119.353 119.800 0.217 0.000 2.487 262 Q HA -0.213 4.115 4.340 -0.020 0.000 0.279 262 Q C 0.231 176.343 176.000 0.187 0.000 1.228 262 Q CA 0.727 56.631 55.803 0.168 0.000 0.873 262 Q CB -2.522 26.274 28.738 0.095 0.000 1.260 262 Q HN 0.666 nan 8.270 nan 0.000 0.471 263 F N 1.529 121.557 119.950 0.130 0.000 2.102 263 F HA -0.251 4.264 4.527 -0.021 0.000 0.298 263 F C 2.479 178.342 175.800 0.105 0.000 1.105 263 F CA 2.184 60.258 58.000 0.124 0.000 1.239 263 F CB -0.083 39.024 39.000 0.178 0.000 0.991 263 F HN 0.340 nan 8.300 nan 0.000 0.474 264 S N -0.026 115.894 115.700 0.368 0.000 2.402 264 S HA -0.194 4.264 4.470 -0.020 0.000 0.229 264 S C 1.850 176.483 174.600 0.055 0.000 1.021 264 S CA 1.239 59.576 58.200 0.229 0.000 0.974 264 S CB -0.762 62.568 63.200 0.217 0.000 0.800 264 S HN 0.424 nan 8.310 nan 0.000 0.484 265 N N 2.047 120.770 118.700 0.037 0.000 2.142 265 N HA 0.017 4.745 4.740 -0.020 0.000 0.186 265 N C 1.669 177.158 175.510 -0.034 0.000 1.023 265 N CA 1.344 54.391 53.050 -0.006 0.000 0.852 265 N CB -0.336 38.155 38.487 0.007 0.000 0.998 265 N HN 0.559 nan 8.380 nan 0.000 0.424 266 K N 0.460 120.817 120.400 -0.072 0.000 2.057 266 K HA 0.002 4.310 4.320 -0.020 0.000 0.207 266 K C 1.915 178.429 176.600 -0.143 0.000 1.049 266 K CA 0.644 56.855 56.287 -0.127 0.000 0.931 266 K CB 0.002 32.381 32.500 -0.201 0.000 0.714 266 K HN 0.077 nan 8.250 nan 0.000 0.440 267 I N 1.115 121.577 120.570 -0.181 0.000 2.208 267 I HA -0.244 3.914 4.170 -0.020 0.000 0.245 267 I C 2.005 178.148 176.117 0.042 0.000 1.097 267 I CA 1.638 62.889 61.300 -0.082 0.000 1.363 267 I CB -0.567 37.433 38.000 -0.001 0.000 1.051 267 I HN 0.208 nan 8.210 nan 0.000 0.413 268 L N -0.297 120.940 121.223 0.024 0.000 2.446 268 L HA 0.138 4.466 4.340 -0.020 0.000 0.219 268 L C 1.341 178.215 176.870 0.008 0.000 1.116 268 L CA 0.717 55.573 54.840 0.027 0.000 0.844 268 L CB -0.131 41.932 42.059 0.007 0.000 0.970 268 L HN 0.465 nan 8.230 nan 0.000 0.457 269 G N 1.108 109.904 108.800 -0.007 0.000 2.145 269 G HA2 -0.224 3.724 3.960 -0.020 0.000 0.176 269 G HA3 -0.224 3.724 3.960 -0.020 0.000 0.176 269 G C -0.104 174.787 174.900 -0.016 0.000 1.013 269 G CA -0.194 44.900 45.100 -0.011 0.000 0.689 269 G HN 0.679 nan 8.290 nan 0.000 0.506 270 D N -2.511 117.877 120.400 -0.021 0.000 3.666 270 D HA 0.413 5.041 4.640 -0.020 0.000 0.220 270 D C 0.829 177.117 176.300 -0.021 0.000 1.105 270 D CA 1.932 55.919 54.000 -0.020 0.000 1.111 270 D CB -0.778 40.011 40.800 -0.017 0.000 0.790 270 D HN 1.875 nan 8.370 nan 0.000 0.389 271 G N -0.563 108.219 108.800 -0.029 0.000 2.335 271 G HA2 0.553 4.502 3.960 -0.020 0.000 0.291 271 G HA3 0.553 4.502 3.960 -0.020 0.000 0.291 271 G C -1.155 173.720 174.900 -0.043 0.000 1.261 271 G CA -0.285 44.797 45.100 -0.030 0.000 0.871 271 G HN 1.266 nan 8.290 nan 0.000 0.491 272 V N 0.000 119.894 119.914 -0.033 0.000 2.409 272 V HA 0.000 4.108 4.120 -0.020 0.000 0.244 272 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 272 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 272 V HN 0.000 nan 8.190 nan 0.000 0.556