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 1vsu_1_B DATA FIRST_RESID 2 DATA SEQUENCE TATLGINGFG RIGRLVLRAC MERNDITVVA INDPFMDVEY MAYLLKYDSV DATA SEQUENCE HGNFNGTVEV SGKDLCINGK VVKVFQAKDP AEIPWGASGA QIVCESTGVF DATA SEQUENCE TTEEKASLHL KGGAKKVIIS APPKDNVPMY VMGVNNTEYD PSKFNVISNA DATA SEQUENCE SCTTNCLAPL AKIINDKFGI VEGLMTTVHS LTAXXXXXXX XXXXXXDWRA DATA SEQUENCE GRCAGNNIIP ASTGAAKAVG KVIPALNGKL TGMAIRVPTP DVSVVDLTCK DATA SEQUENCE LAKPASIEEI YQAVKEASNG PMKGIMGYTS DDVVSTDFIG CKYSSIFDKN DATA SEQUENCE ACIALNDSFV KLISWYDNES GYSNRLVDLA VYVASRGL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.692 174.700 -0.013 0.000 1.109 2 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 3 A N 2.611 125.420 122.820 -0.019 0.000 2.425 3 A HA 0.685 5.005 4.320 0.000 0.000 0.249 3 A C 0.734 178.305 177.584 -0.021 0.000 1.084 3 A CA -0.111 51.910 52.037 -0.026 0.000 0.781 3 A CB -0.003 18.975 19.000 -0.037 0.000 1.019 3 A HN 0.966 nan 8.150 nan 0.000 0.490 4 T N 0.025 114.564 114.554 -0.024 0.000 2.885 4 T HA 0.637 4.987 4.350 0.000 0.000 0.285 4 T C -0.668 174.007 174.700 -0.042 0.000 1.019 4 T CA -0.656 61.435 62.100 -0.016 0.000 1.010 4 T CB 1.217 70.088 68.868 0.004 0.000 1.022 4 T HN 0.751 nan 8.240 nan 0.000 0.466 5 L N 1.596 122.796 121.223 -0.038 0.000 2.381 5 L HA 0.862 5.202 4.340 0.000 0.000 0.268 5 L C -0.067 176.756 176.870 -0.078 0.000 0.997 5 L CA -0.226 54.565 54.840 -0.083 0.000 0.818 5 L CB 1.973 43.993 42.059 -0.064 0.000 1.310 5 L HN 1.080 nan 8.230 nan 0.000 0.416 6 G N 4.737 113.397 108.800 -0.234 0.000 2.461 6 G HA2 0.652 4.612 3.960 0.000 0.000 0.323 6 G HA3 0.652 4.612 3.960 0.000 0.000 0.323 6 G C -1.251 173.472 174.900 -0.295 0.000 1.229 6 G CA -0.459 44.473 45.100 -0.282 0.000 0.941 6 G HN 0.563 nan 8.290 nan 0.000 0.477 7 I N 1.731 122.337 120.570 0.060 0.000 2.362 7 I HA 0.237 4.407 4.170 0.000 0.000 0.289 7 I C -0.639 175.675 176.117 0.328 0.000 0.994 7 I CA -0.922 60.456 61.300 0.131 0.000 1.158 7 I CB 2.141 40.270 38.000 0.215 0.000 1.315 7 I HN 0.325 nan 8.210 nan 0.000 0.451 8 N N 4.832 123.695 118.700 0.273 0.000 2.469 8 N HA 0.603 5.343 4.740 0.000 0.000 0.253 8 N C -0.344 175.374 175.510 0.347 0.000 0.970 8 N CA 0.069 53.366 53.050 0.413 0.000 0.940 8 N CB 1.303 40.080 38.487 0.483 0.000 1.128 8 N HN 0.863 nan 8.380 nan 0.000 0.503 9 G N 2.941 111.950 108.800 0.349 0.000 3.238 9 G HA2 -0.184 3.776 3.960 0.000 0.000 0.684 9 G HA3 -0.184 3.776 3.960 0.000 0.000 0.684 9 G C -0.713 174.389 174.900 0.336 0.000 1.156 9 G CA -0.810 44.481 45.100 0.318 0.000 1.048 9 G HN 0.477 nan 8.290 nan 0.000 0.462 10 F N 3.567 123.595 119.950 0.129 0.000 2.954 10 F HA 0.494 5.022 4.527 0.000 0.000 0.300 10 F C 1.303 177.137 175.800 0.057 0.000 1.206 10 F CA -0.140 57.906 58.000 0.077 0.000 1.345 10 F CB -0.111 38.919 39.000 0.050 0.000 1.206 10 F HN 0.633 nan 8.300 nan 0.000 0.537 11 G N 0.724 109.538 108.800 0.024 0.000 2.510 11 G HA2 0.132 4.092 3.960 0.000 0.000 0.280 11 G HA3 0.132 4.092 3.960 0.000 0.000 0.280 11 G C 1.086 175.903 174.900 -0.138 0.000 1.386 11 G CA -0.493 44.586 45.100 -0.034 0.000 1.047 11 G HN 0.172 nan 8.290 nan 0.000 0.527 12 R N -0.879 119.575 120.500 -0.077 0.000 2.112 12 R HA -0.132 4.209 4.340 0.000 0.000 0.242 12 R C 2.402 178.660 176.300 -0.069 0.000 1.137 12 R CA 1.081 57.139 56.100 -0.071 0.000 0.944 12 R CB -0.852 29.442 30.300 -0.010 0.000 0.857 12 R HN 0.412 nan 8.270 nan 0.000 0.435 13 I N 0.198 120.759 120.570 -0.016 0.000 2.163 13 I HA -0.124 4.046 4.170 0.000 0.000 0.240 13 I C 2.558 178.670 176.117 -0.009 0.000 1.081 13 I CA 1.594 62.911 61.300 0.029 0.000 1.353 13 I CB -1.894 36.169 38.000 0.106 0.000 1.054 13 I HN 0.243 nan 8.210 nan 0.000 0.407 14 G N 0.996 109.786 108.800 -0.017 0.000 2.476 14 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 14 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 14 G C 1.878 176.694 174.900 -0.140 0.000 1.164 14 G CA 0.527 45.628 45.100 0.001 0.000 0.768 14 G HN 0.336 nan 8.290 nan 0.000 0.560 15 R N -0.723 119.507 120.500 -0.450 0.000 2.081 15 R HA 0.028 4.369 4.340 0.000 0.000 0.235 15 R C 2.445 178.613 176.300 -0.220 0.000 1.131 15 R CA 0.940 56.675 56.100 -0.608 0.000 0.960 15 R CB -0.523 29.330 30.300 -0.745 0.000 0.856 15 R HN 0.349 nan 8.270 nan 0.000 0.436 16 L N 0.711 121.836 121.223 -0.164 0.000 2.156 16 L HA -0.078 4.262 4.340 0.000 0.000 0.208 16 L C 2.051 178.879 176.870 -0.069 0.000 1.095 16 L CA 1.276 56.036 54.840 -0.133 0.000 0.770 16 L CB -0.121 41.836 42.059 -0.171 0.000 0.914 16 L HN -0.104 nan 8.230 nan 0.000 0.439 17 V N -0.609 119.283 119.914 -0.036 0.000 2.358 17 V HA -0.283 3.837 4.120 0.000 0.000 0.246 17 V C 2.444 178.550 176.094 0.020 0.000 1.047 17 V CA 1.895 64.189 62.300 -0.011 0.000 1.035 17 V CB -0.405 31.421 31.823 0.004 0.000 0.658 17 V HN 0.493 nan 8.190 nan 0.000 0.452 18 L N -0.314 120.945 121.223 0.059 0.000 2.056 18 L HA -0.174 4.166 4.340 0.000 0.000 0.207 18 L C 2.776 179.724 176.870 0.129 0.000 1.078 18 L CA 1.642 56.551 54.840 0.115 0.000 0.749 18 L CB -0.261 41.926 42.059 0.213 0.000 0.901 18 L HN 0.199 nan 8.230 nan 0.000 0.433 19 R N -0.358 120.216 120.500 0.124 0.000 2.120 19 R HA -0.126 4.214 4.340 0.000 0.000 0.234 19 R C 2.300 178.634 176.300 0.058 0.000 1.123 19 R CA 1.193 57.397 56.100 0.173 0.000 0.975 19 R CB -0.459 29.919 30.300 0.130 0.000 0.866 19 R HN 0.510 nan 8.270 nan 0.000 0.446 20 A N 0.428 123.255 122.820 0.011 0.000 1.898 20 A HA -0.155 4.166 4.320 0.000 0.000 0.216 20 A C 2.324 179.906 177.584 -0.004 0.000 1.181 20 A CA 1.251 53.278 52.037 -0.018 0.000 0.620 20 A CB -0.713 18.265 19.000 -0.036 0.000 0.819 20 A HN 0.430 nan 8.150 nan 0.000 0.442 21 C N -0.768 118.541 119.300 0.016 0.000 2.429 21 C HA -0.109 4.351 4.460 0.000 0.000 0.277 21 C C 2.796 177.803 174.990 0.028 0.000 1.262 21 C CA 1.202 60.231 59.018 0.018 0.000 1.733 21 C CB -1.030 26.726 27.740 0.027 0.000 2.010 21 C HN 0.564 nan 8.230 nan 0.000 0.483 22 M N 0.796 120.432 119.600 0.061 0.000 2.346 22 M HA -0.125 4.355 4.480 0.000 0.000 0.263 22 M C 1.875 178.177 176.300 0.004 0.000 1.064 22 M CA 1.473 56.812 55.300 0.066 0.000 1.083 22 M CB -1.260 31.431 32.600 0.151 0.000 1.399 22 M HN 0.557 nan 8.290 nan 0.000 0.435 23 E N -0.317 119.873 120.200 -0.017 0.000 2.216 23 E HA -0.015 4.335 4.350 0.000 0.000 0.192 23 E C 0.465 177.047 176.600 -0.029 0.000 0.988 23 E CA 0.316 56.692 56.400 -0.040 0.000 0.834 23 E CB 0.228 29.898 29.700 -0.050 0.000 0.772 23 E HN 0.500 nan 8.360 nan 0.000 0.479 24 R N 0.691 121.180 120.500 -0.018 0.000 2.536 24 R HA 0.237 4.578 4.340 0.000 0.000 0.279 24 R C 0.443 176.737 176.300 -0.010 0.000 1.001 24 R CA -0.321 55.769 56.100 -0.017 0.000 1.027 24 R CB 0.568 30.857 30.300 -0.018 0.000 1.096 24 R HN -0.091 nan 8.270 nan 0.000 0.502 25 N N 0.426 119.119 118.700 -0.011 0.000 2.236 25 N HA -0.062 4.678 4.740 0.000 0.000 0.196 25 N C -0.183 175.323 175.510 -0.007 0.000 1.114 25 N CA 0.256 53.301 53.050 -0.008 0.000 0.859 25 N CB 0.444 38.925 38.487 -0.009 0.000 0.982 25 N HN 0.582 nan 8.380 nan 0.000 0.493 26 D N -0.587 119.807 120.400 -0.009 0.000 2.363 26 D HA 0.180 4.820 4.640 0.000 0.000 0.214 26 D C 0.252 176.544 176.300 -0.012 0.000 1.093 26 D CA -0.087 53.906 54.000 -0.010 0.000 0.837 26 D CB 0.469 41.263 40.800 -0.011 0.000 0.948 26 D HN 0.300 nan 8.370 nan 0.000 0.507 27 I N -0.480 120.084 120.570 -0.010 0.000 2.753 27 I HA 0.333 4.503 4.170 0.000 0.000 0.291 27 I C -1.861 174.254 176.117 -0.003 0.000 1.425 27 I CA -0.187 61.106 61.300 -0.012 0.000 1.039 27 I CB 2.051 40.039 38.000 -0.019 0.000 1.349 27 I HN -0.175 nan 8.210 nan 0.000 0.430 28 T N 5.540 120.095 114.554 0.001 0.000 2.893 28 T HA 0.497 4.847 4.350 0.000 0.000 0.293 28 T C -0.899 173.810 174.700 0.015 0.000 1.027 28 T CA -0.554 61.553 62.100 0.012 0.000 0.988 28 T CB 2.170 71.047 68.868 0.015 0.000 1.043 28 T HN 0.268 nan 8.240 nan 0.000 0.461 29 V N 3.022 122.953 119.914 0.027 0.000 2.461 29 V HA 0.211 4.331 4.120 0.000 0.000 0.275 29 V C 0.698 176.814 176.094 0.037 0.000 1.047 29 V CA -0.119 62.201 62.300 0.033 0.000 0.955 29 V CB 1.308 33.161 31.823 0.050 0.000 0.988 29 V HN 0.879 nan 8.190 nan 0.000 0.471 30 V N 3.585 123.533 119.914 0.056 0.000 3.635 30 V HA 0.520 4.641 4.120 0.000 0.000 0.266 30 V C 0.627 176.780 176.094 0.098 0.000 1.316 30 V CA 0.943 63.284 62.300 0.068 0.000 1.060 30 V CB 0.592 32.465 31.823 0.083 0.000 0.820 30 V HN 0.902 nan 8.190 nan 0.000 0.447 31 A N 0.092 123.013 122.820 0.168 0.000 2.594 31 A HA 0.852 5.172 4.320 0.000 0.000 0.295 31 A C -1.449 176.304 177.584 0.282 0.000 1.071 31 A CA -0.360 51.817 52.037 0.233 0.000 0.685 31 A CB 1.797 21.108 19.000 0.518 0.000 1.285 31 A HN 0.125 nan 8.150 nan 0.000 0.405 32 I N 1.169 121.815 120.570 0.127 0.000 2.619 32 I HA 0.379 4.549 4.170 0.000 0.000 0.292 32 I C -0.783 175.388 176.117 0.091 0.000 1.100 32 I CA -0.574 60.791 61.300 0.108 0.000 1.043 32 I CB 2.602 40.471 38.000 -0.218 0.000 1.239 32 I HN 0.731 nan 8.210 nan 0.000 0.420 33 N N 3.903 122.741 118.700 0.230 0.000 2.346 33 N HA 0.449 5.190 4.740 0.000 0.000 0.289 33 N C -1.811 173.804 175.510 0.174 0.000 1.027 33 N CA -0.336 52.805 53.050 0.152 0.000 0.864 33 N CB 1.644 40.187 38.487 0.094 0.000 1.370 33 N HN 0.511 nan 8.380 nan 0.000 0.481 34 D N 3.899 124.358 120.400 0.098 0.000 2.354 34 D HA 0.195 4.835 4.640 0.000 0.000 0.230 34 D C -2.287 174.011 176.300 -0.003 0.000 1.361 34 D CA -1.204 52.867 54.000 0.119 0.000 0.992 34 D CB 2.052 42.971 40.800 0.197 0.000 1.409 34 D HN 0.386 nan 8.370 nan 0.000 0.573 35 P HA 0.016 nan 4.420 nan 0.000 0.239 35 P C 0.668 177.646 177.300 -0.537 0.000 1.184 35 P CA 0.313 63.157 63.100 -0.427 0.000 0.760 35 P CB -0.040 31.272 31.700 -0.647 0.000 0.884 36 F N -1.153 118.867 119.950 0.118 0.000 2.661 36 F HA 0.395 4.922 4.527 0.000 0.000 0.306 36 F C 1.186 177.074 175.800 0.148 0.000 1.094 36 F CA -0.053 58.017 58.000 0.116 0.000 1.254 36 F CB 0.054 39.122 39.000 0.114 0.000 1.040 36 F HN -0.214 nan 8.300 nan 0.000 0.562 37 M N -0.029 119.729 119.600 0.264 0.000 2.393 37 M HA 0.287 4.768 4.480 0.000 0.000 0.299 37 M C -1.005 175.410 176.300 0.191 0.000 1.103 37 M CA -0.647 54.828 55.300 0.293 0.000 0.910 37 M CB 2.251 35.038 32.600 0.312 0.000 1.659 37 M HN -0.219 nan 8.290 nan 0.000 0.445 38 D N 1.392 121.915 120.400 0.206 0.000 2.313 38 D HA 0.168 4.808 4.640 0.000 0.000 0.247 38 D C 1.117 177.493 176.300 0.127 0.000 1.094 38 D CA -0.043 54.032 54.000 0.125 0.000 0.925 38 D CB 2.208 43.071 40.800 0.104 0.000 1.188 38 D HN 0.379 nan 8.370 nan 0.000 0.430 39 V N 2.445 122.388 119.914 0.048 0.000 2.392 39 V HA -0.274 3.846 4.120 0.000 0.000 0.249 39 V C 1.933 178.063 176.094 0.060 0.000 1.059 39 V CA 1.634 63.938 62.300 0.007 0.000 1.051 39 V CB -0.649 31.147 31.823 -0.045 0.000 0.658 39 V HN 0.468 nan 8.190 nan 0.000 0.455 40 E N -0.237 120.017 120.200 0.090 0.000 2.118 40 E HA -0.224 4.126 4.350 0.000 0.000 0.195 40 E C 2.034 178.774 176.600 0.234 0.000 0.992 40 E CA 1.617 58.091 56.400 0.124 0.000 0.804 40 E CB -0.571 29.187 29.700 0.097 0.000 0.741 40 E HN 0.733 nan 8.360 nan 0.000 0.458 41 Y N 0.439 120.801 120.300 0.103 0.000 2.263 41 Y HA -0.024 4.527 4.550 0.000 0.000 0.292 41 Y C 1.940 177.986 175.900 0.242 0.000 1.130 41 Y CA 1.146 59.349 58.100 0.172 0.000 1.179 41 Y CB -0.205 38.334 38.460 0.132 0.000 0.998 41 Y HN -0.009 nan 8.280 nan 0.000 0.532 42 M N -0.616 119.090 119.600 0.176 0.000 2.108 42 M HA -0.231 4.249 4.480 0.000 0.000 0.261 42 M C 2.453 178.839 176.300 0.143 0.000 1.066 42 M CA 1.841 57.236 55.300 0.158 0.000 1.107 42 M CB -0.590 32.013 32.600 0.004 0.000 1.356 42 M HN 0.339 nan 8.290 nan 0.000 0.406 43 A N -0.313 122.560 122.820 0.087 0.000 1.883 43 A HA -0.244 4.076 4.320 0.000 0.000 0.217 43 A C 2.015 179.639 177.584 0.067 0.000 1.186 43 A CA 1.741 53.802 52.037 0.039 0.000 0.624 43 A CB -1.217 17.809 19.000 0.044 0.000 0.822 43 A HN 0.594 nan 8.150 nan 0.000 0.444 44 Y N 0.591 120.923 120.300 0.053 0.000 2.097 44 Y HA -0.190 4.360 4.550 0.000 0.000 0.282 44 Y C 1.945 177.884 175.900 0.065 0.000 1.152 44 Y CA 2.036 60.206 58.100 0.117 0.000 1.136 44 Y CB -0.394 38.199 38.460 0.222 0.000 0.975 44 Y HN 0.208 nan 8.280 nan 0.000 0.498 45 L N -0.507 120.659 121.223 -0.095 0.000 2.265 45 L HA -0.171 4.169 4.340 0.000 0.000 0.215 45 L C 2.248 179.001 176.870 -0.194 0.000 1.117 45 L CA 0.814 55.519 54.840 -0.225 0.000 0.782 45 L CB -0.502 41.397 42.059 -0.267 0.000 0.914 45 L HN 0.349 nan 8.230 nan 0.000 0.441 46 L N 0.062 121.204 121.223 -0.135 0.000 2.162 46 L HA -0.098 4.242 4.340 0.000 0.000 0.205 46 L C 2.421 179.163 176.870 -0.212 0.000 1.086 46 L CA 1.587 56.321 54.840 -0.177 0.000 0.778 46 L CB -0.416 41.535 42.059 -0.180 0.000 0.928 46 L HN 0.005 nan 8.230 nan 0.000 0.446 47 K N -0.702 119.528 120.400 -0.283 0.000 2.097 47 K HA -0.095 4.225 4.320 0.000 0.000 0.205 47 K C -0.499 175.778 176.600 -0.538 0.000 1.050 47 K CA 1.286 57.332 56.287 -0.402 0.000 0.938 47 K CB -0.250 31.898 32.500 -0.587 0.000 0.718 47 K HN 0.322 nan 8.250 nan 0.000 0.442 48 Y N -0.444 119.735 120.300 -0.202 0.000 2.446 48 Y HA 0.448 4.998 4.550 0.000 0.000 0.345 48 Y C -1.092 174.709 175.900 -0.165 0.000 0.984 48 Y CA -1.627 56.354 58.100 -0.198 0.000 1.058 48 Y CB 2.011 40.267 38.460 -0.340 0.000 1.220 48 Y HN -0.039 nan 8.280 nan 0.000 0.455 49 D N -0.618 119.837 120.400 0.091 0.000 2.977 49 D HA 0.335 4.975 4.640 0.000 0.000 0.220 49 D C -0.322 175.998 176.300 0.034 0.000 1.267 49 D CA -0.270 53.760 54.000 0.050 0.000 0.884 49 D CB 1.637 42.490 40.800 0.087 0.000 1.667 49 D HN 0.382 nan 8.370 nan 0.000 0.536 50 S N 1.108 116.811 115.700 0.005 0.000 2.555 50 S HA -0.010 4.460 4.470 0.000 0.000 0.230 50 S C 1.341 175.899 174.600 -0.069 0.000 0.978 50 S CA 0.262 58.451 58.200 -0.019 0.000 0.934 50 S CB 0.275 63.468 63.200 -0.012 0.000 0.766 50 S HN 0.423 nan 8.310 nan 0.000 0.533 51 V N -0.171 119.662 119.914 -0.135 0.000 3.090 51 V HA 0.115 4.235 4.120 0.000 0.000 0.237 51 V C 1.093 176.938 176.094 -0.416 0.000 1.209 51 V CA 0.416 62.528 62.300 -0.315 0.000 1.209 51 V CB -0.088 31.440 31.823 -0.492 0.000 0.971 51 V HN 0.444 nan 8.190 nan 0.000 0.477 52 H N 0.576 119.649 119.070 0.004 0.000 2.549 52 H HA 0.470 5.026 4.556 0.000 0.000 0.279 52 H C 1.251 176.582 175.328 0.005 0.000 1.018 52 H CA 0.837 56.887 56.048 0.003 0.000 1.175 52 H CB 0.332 30.096 29.762 0.004 0.000 1.485 52 H HN 0.468 nan 8.280 nan 0.000 0.543 53 G N 1.741 110.583 108.800 0.069 0.000 2.750 53 G HA2 -0.280 3.680 3.960 0.000 0.000 0.228 53 G HA3 -0.280 3.680 3.960 0.000 0.000 0.228 53 G C -0.261 174.686 174.900 0.079 0.000 1.367 53 G CA -0.610 44.528 45.100 0.063 0.000 0.871 53 G HN 0.349 nan 8.290 nan 0.000 0.560 54 N N -0.491 118.248 118.700 0.065 0.000 2.453 54 N HA 0.358 5.099 4.740 0.000 0.000 0.253 54 N C 0.245 175.773 175.510 0.030 0.000 1.252 54 N CA -0.130 52.940 53.050 0.033 0.000 0.917 54 N CB 0.324 38.822 38.487 0.020 0.000 1.117 54 N HN 0.556 nan 8.380 nan 0.000 0.442 55 F N 1.156 121.029 119.950 -0.129 0.000 2.529 55 F HA 0.007 4.534 4.527 0.000 0.000 0.365 55 F C 1.072 176.828 175.800 -0.072 0.000 1.102 55 F CA -0.305 57.637 58.000 -0.097 0.000 1.271 55 F CB 0.127 39.055 39.000 -0.119 0.000 1.120 55 F HN 0.433 nan 8.300 nan 0.000 0.579 56 N N 4.611 122.810 118.700 -0.836 0.000 2.508 56 N HA 0.455 5.196 4.740 0.000 0.000 0.253 56 N C 0.065 175.111 175.510 -0.774 0.000 1.145 56 N CA 0.545 53.226 53.050 -0.615 0.000 0.973 56 N CB -0.263 37.956 38.487 -0.446 0.000 1.305 56 N HN 0.998 nan 8.380 nan 0.000 0.506 57 G N 1.030 109.616 108.800 -0.357 0.000 2.288 57 G HA2 -0.049 3.911 3.960 0.000 0.000 0.227 57 G HA3 -0.049 3.911 3.960 0.000 0.000 0.227 57 G C -1.078 173.926 174.900 0.173 0.000 1.339 57 G CA -0.377 44.665 45.100 -0.096 0.000 1.057 57 G HN 0.451 nan 8.290 nan 0.000 0.470 58 T N -2.268 112.447 114.554 0.269 0.000 2.861 58 T HA 0.743 5.093 4.350 0.000 0.000 0.287 58 T C -0.902 173.883 174.700 0.143 0.000 1.003 58 T CA -0.587 61.623 62.100 0.183 0.000 0.977 58 T CB 2.009 70.930 68.868 0.088 0.000 0.996 58 T HN 1.380 nan 8.240 nan 0.000 0.448 59 V N 2.889 122.819 119.914 0.027 0.000 2.531 59 V HA 0.693 4.813 4.120 0.000 0.000 0.301 59 V C -0.845 175.222 176.094 -0.045 0.000 1.034 59 V CA -0.695 61.551 62.300 -0.089 0.000 0.865 59 V CB 1.664 33.347 31.823 -0.232 0.000 0.995 59 V HN 0.982 nan 8.190 nan 0.000 0.424 60 E N 2.661 122.834 120.200 -0.044 0.000 2.366 60 E HA 0.476 4.826 4.350 0.000 0.000 0.278 60 E C -1.392 175.187 176.600 -0.034 0.000 0.923 60 E CA -0.695 55.692 56.400 -0.022 0.000 0.761 60 E CB 2.911 32.606 29.700 -0.007 0.000 1.231 60 E HN 0.325 nan 8.360 nan 0.000 0.443 61 V N 1.416 121.317 119.914 -0.021 0.000 2.530 61 V HA 0.231 4.352 4.120 0.000 0.000 0.282 61 V C 0.332 176.407 176.094 -0.032 0.000 1.048 61 V CA -0.038 62.243 62.300 -0.032 0.000 0.997 61 V CB 1.416 33.230 31.823 -0.014 0.000 0.987 61 V HN 0.580 nan 8.190 nan 0.000 0.477 62 S N 3.814 119.486 115.700 -0.047 0.000 2.622 62 S HA 0.603 5.073 4.470 0.000 0.000 0.283 62 S C 0.621 175.193 174.600 -0.048 0.000 1.197 62 S CA 0.386 58.561 58.200 -0.041 0.000 1.146 62 S CB 0.094 63.266 63.200 -0.046 0.000 1.007 62 S HN 1.539 nan 8.310 nan 0.000 0.478 63 G N 5.478 114.257 108.800 -0.035 0.000 2.675 63 G HA2 -0.375 3.585 3.960 0.000 0.000 0.312 63 G HA3 -0.375 3.585 3.960 0.000 0.000 0.312 63 G C 0.567 175.440 174.900 -0.044 0.000 1.186 63 G CA 0.927 46.007 45.100 -0.035 0.000 0.965 63 G HN 0.897 nan 8.290 nan 0.000 0.548 64 K N 0.655 121.017 120.400 -0.063 0.000 2.374 64 K HA 0.424 4.745 4.320 0.000 0.000 0.202 64 K C 0.074 176.596 176.600 -0.130 0.000 1.040 64 K CA 0.425 56.664 56.287 -0.080 0.000 1.085 64 K CB 0.611 33.067 32.500 -0.073 0.000 0.873 64 K HN 0.433 nan 8.250 nan 0.000 0.539 65 D N 0.975 121.294 120.400 -0.136 0.000 2.487 65 D HA 0.359 4.999 4.640 0.000 0.000 0.262 65 D C -0.327 175.888 176.300 -0.142 0.000 1.130 65 D CA -0.489 53.403 54.000 -0.179 0.000 1.038 65 D CB 1.351 42.047 40.800 -0.175 0.000 1.142 65 D HN -0.035 nan 8.370 nan 0.000 0.575 66 L N 0.180 121.308 121.223 -0.158 0.000 2.334 66 L HA 0.403 4.743 4.340 0.000 0.000 0.273 66 L C -0.491 176.319 176.870 -0.101 0.000 1.013 66 L CA -0.802 53.958 54.840 -0.133 0.000 0.816 66 L CB 2.227 44.179 42.059 -0.179 0.000 1.278 66 L HN 0.327 nan 8.230 nan 0.000 0.431 67 C N 4.802 124.057 119.300 -0.075 0.000 2.291 67 C HA 0.578 5.039 4.460 0.000 0.000 0.322 67 C C -0.150 174.816 174.990 -0.039 0.000 1.205 67 C CA -0.510 58.480 59.018 -0.046 0.000 1.495 67 C CB -0.827 26.896 27.740 -0.029 0.000 2.127 67 C HN 0.588 nan 8.230 nan 0.000 0.452 68 I N 7.029 127.582 120.570 -0.029 0.000 2.354 68 I HA 0.337 4.507 4.170 0.000 0.000 0.286 68 I C 0.216 176.375 176.117 0.070 0.000 1.007 68 I CA -0.129 61.172 61.300 0.002 0.000 1.167 68 I CB 0.809 38.789 38.000 -0.034 0.000 1.320 68 I HN 0.669 nan 8.210 nan 0.000 0.458 69 N N 5.327 124.091 118.700 0.106 0.000 2.721 69 N HA -0.217 4.523 4.740 0.000 0.000 0.249 69 N C 0.957 176.496 175.510 0.048 0.000 1.072 69 N CA 1.232 54.338 53.050 0.093 0.000 0.710 69 N CB -0.844 37.710 38.487 0.112 0.000 0.993 69 N HN 1.186 nan 8.380 nan 0.000 0.547 70 G N -1.290 107.529 108.800 0.032 0.000 2.268 70 G HA2 -0.344 3.616 3.960 0.000 0.000 0.240 70 G HA3 -0.344 3.616 3.960 0.000 0.000 0.240 70 G C 0.055 174.962 174.900 0.011 0.000 1.010 70 G CA 0.684 45.795 45.100 0.018 0.000 0.618 70 G HN 0.480 nan 8.290 nan 0.000 0.516 71 K N 0.678 121.087 120.400 0.014 0.000 2.205 71 K HA 0.558 4.878 4.320 0.000 0.000 0.279 71 K C 0.136 176.731 176.600 -0.009 0.000 1.027 71 K CA -0.580 55.711 56.287 0.007 0.000 0.932 71 K CB 2.380 34.890 32.500 0.016 0.000 1.032 71 K HN 0.024 nan 8.250 nan 0.000 0.466 72 V N 4.089 123.994 119.914 -0.015 0.000 2.455 72 V HA 0.080 4.200 4.120 0.000 0.000 0.273 72 V C -0.197 175.871 176.094 -0.044 0.000 1.045 72 V CA -0.507 61.773 62.300 -0.034 0.000 0.976 72 V CB 1.147 32.952 31.823 -0.030 0.000 0.993 72 V HN 0.427 nan 8.190 nan 0.000 0.475 73 V N 6.765 126.634 119.914 -0.075 0.000 2.357 73 V HA 0.343 4.463 4.120 0.000 0.000 0.284 73 V C 0.383 176.378 176.094 -0.166 0.000 1.018 73 V CA -1.106 61.139 62.300 -0.092 0.000 0.841 73 V CB 1.472 33.233 31.823 -0.104 0.000 0.991 73 V HN 0.737 nan 8.190 nan 0.000 0.437 74 K N 3.522 123.814 120.400 -0.181 0.000 2.401 74 K HA 0.383 4.703 4.320 0.000 0.000 0.278 74 K C -0.582 175.647 176.600 -0.619 0.000 1.018 74 K CA -0.101 55.947 56.287 -0.397 0.000 0.981 74 K CB 1.578 33.882 32.500 -0.327 0.000 0.933 74 K HN 0.416 nan 8.250 nan 0.000 0.477 75 V N 4.887 124.323 119.914 -0.798 0.000 2.540 75 V HA 0.463 4.583 4.120 0.000 0.000 0.302 75 V C -0.707 174.875 176.094 -0.852 0.000 1.035 75 V CA -0.756 61.147 62.300 -0.662 0.000 0.873 75 V CB 0.847 32.446 31.823 -0.374 0.000 0.992 75 V HN 0.509 nan 8.190 nan 0.000 0.428 76 F N 1.919 121.786 119.950 -0.139 0.000 2.611 76 F HA 0.606 5.133 4.527 0.000 0.000 0.324 76 F C 0.532 176.252 175.800 -0.133 0.000 1.061 76 F CA -0.938 56.968 58.000 -0.157 0.000 0.954 76 F CB 2.114 40.967 39.000 -0.244 0.000 1.301 76 F HN 0.335 nan 8.300 nan 0.000 0.482 77 Q N 0.747 120.594 119.800 0.079 0.000 2.227 77 Q HA 0.477 4.818 4.340 0.000 0.000 0.332 77 Q C -0.759 175.198 176.000 -0.072 0.000 0.878 77 Q CA -0.394 55.393 55.803 -0.027 0.000 1.120 77 Q CB 1.490 30.200 28.738 -0.047 0.000 1.315 77 Q HN 0.607 nan 8.270 nan 0.000 0.414 78 A N 0.827 123.608 122.820 -0.065 0.000 2.362 78 A HA 0.209 4.529 4.320 0.000 0.000 0.276 78 A C 0.689 178.230 177.584 -0.072 0.000 1.153 78 A CA -0.210 51.769 52.037 -0.096 0.000 0.813 78 A CB 0.482 19.389 19.000 -0.156 0.000 1.081 78 A HN 0.315 nan 8.150 nan 0.000 0.507 79 K N 1.014 121.376 120.400 -0.065 0.000 2.296 79 K HA -0.047 4.273 4.320 0.000 0.000 0.200 79 K C -0.057 176.581 176.600 0.062 0.000 1.048 79 K CA 0.705 56.994 56.287 0.004 0.000 0.966 79 K CB 0.213 32.719 32.500 0.009 0.000 0.754 79 K HN 0.739 nan 8.250 nan 0.000 0.466 80 D N 0.568 120.953 120.400 -0.024 0.000 2.373 80 D HA 0.111 4.751 4.640 0.000 0.000 0.227 80 D C -2.113 174.087 176.300 -0.167 0.000 1.091 80 D CA -2.586 51.368 54.000 -0.077 0.000 0.840 80 D CB 1.742 42.500 40.800 -0.069 0.000 1.060 80 D HN -0.212 nan 8.370 nan 0.000 0.502 81 P HA -0.115 nan 4.420 nan 0.000 0.216 81 P C 0.975 178.140 177.300 -0.226 0.000 1.150 81 P CA 1.238 64.117 63.100 -0.369 0.000 0.837 81 P CB 0.245 31.387 31.700 -0.929 0.000 0.786 82 A N -0.125 122.570 122.820 -0.209 0.000 2.070 82 A HA -0.198 4.122 4.320 0.000 0.000 0.220 82 A C 1.815 179.323 177.584 -0.127 0.000 1.159 82 A CA 1.439 53.401 52.037 -0.126 0.000 0.656 82 A CB -0.968 17.970 19.000 -0.104 0.000 0.800 82 A HN 0.247 nan 8.150 nan 0.000 0.453 83 E N -0.696 119.405 120.200 -0.166 0.000 2.463 83 E HA 0.216 4.567 4.350 0.000 0.000 0.193 83 E C -0.577 175.830 176.600 -0.323 0.000 1.041 83 E CA -0.346 55.935 56.400 -0.198 0.000 0.879 83 E CB 0.166 29.771 29.700 -0.158 0.000 0.997 83 E HN 0.614 nan 8.360 nan 0.000 0.478 84 I N 3.518 123.839 120.570 -0.416 0.000 2.371 84 I HA 0.093 4.263 4.170 0.000 0.000 0.290 84 I C -1.889 173.740 176.117 -0.814 0.000 1.028 84 I CA -2.063 58.772 61.300 -0.775 0.000 1.345 84 I CB 0.799 38.136 38.000 -1.105 0.000 1.407 84 I HN -0.214 nan 8.210 nan 0.000 0.501 85 P HA 0.006 nan 4.420 nan 0.000 0.226 85 P C 0.390 177.505 177.300 -0.309 0.000 1.783 85 P CA -0.019 62.735 63.100 -0.577 0.000 0.980 85 P CB -0.276 31.042 31.700 -0.638 0.000 1.967 86 W N 1.531 122.772 121.300 -0.099 0.000 2.355 86 W HA -0.105 4.555 4.660 0.000 0.000 0.309 86 W C 2.551 179.070 176.519 -0.000 0.000 1.206 86 W CA 0.916 58.256 57.345 -0.008 0.000 1.284 86 W CB -1.106 28.358 29.460 0.008 0.000 1.145 86 W HN 0.187 nan 8.180 nan 0.000 0.502 87 G N 0.427 109.358 108.800 0.219 0.000 2.433 87 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 87 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 87 G C 1.627 176.578 174.900 0.086 0.000 1.186 87 G CA 1.531 46.705 45.100 0.123 0.000 0.779 87 G HN 0.310 nan 8.290 nan 0.000 0.543 88 A N 0.544 123.391 122.820 0.046 0.000 1.978 88 A HA 0.024 4.345 4.320 0.000 0.000 0.220 88 A C 2.578 180.211 177.584 0.081 0.000 1.170 88 A CA 2.220 54.279 52.037 0.036 0.000 0.636 88 A CB -0.397 18.597 19.000 -0.011 0.000 0.810 88 A HN 0.317 nan 8.150 nan 0.000 0.448 89 S N -1.748 114.031 115.700 0.132 0.000 2.527 89 S HA 0.328 4.798 4.470 0.000 0.000 0.222 89 S C 1.406 176.100 174.600 0.156 0.000 0.985 89 S CA 0.816 59.132 58.200 0.193 0.000 0.921 89 S CB -0.007 63.392 63.200 0.332 0.000 0.772 89 S HN 1.675 nan 8.310 nan 0.000 0.529 90 G N 1.261 110.140 108.800 0.133 0.000 2.137 90 G HA2 -0.152 3.809 3.960 0.000 0.000 0.237 90 G HA3 -0.152 3.809 3.960 0.000 0.000 0.237 90 G C 0.002 174.960 174.900 0.097 0.000 1.002 90 G CA -0.076 45.081 45.100 0.096 0.000 0.702 90 G HN 0.826 nan 8.290 nan 0.000 0.515 91 A N -0.305 122.602 122.820 0.145 0.000 2.260 91 A HA 0.729 5.049 4.320 0.000 0.000 0.312 91 A C 1.053 178.642 177.584 0.008 0.000 1.321 91 A CA 0.430 52.520 52.037 0.089 0.000 0.928 91 A CB 0.515 19.623 19.000 0.180 0.000 1.158 91 A HN 0.478 nan 8.150 nan 0.000 0.542 92 Q N 1.932 121.711 119.800 -0.035 0.000 2.123 92 Q HA 0.159 4.500 4.340 0.000 0.000 0.196 92 Q C -0.200 175.731 176.000 -0.115 0.000 0.958 92 Q CA 1.003 56.775 55.803 -0.052 0.000 0.841 92 Q CB 0.133 28.849 28.738 -0.036 0.000 0.915 92 Q HN 0.805 nan 8.270 nan 0.000 0.455 93 I N 0.932 121.405 120.570 -0.161 0.000 2.433 93 I HA 0.277 4.447 4.170 0.000 0.000 0.292 93 I C -0.946 174.963 176.117 -0.347 0.000 1.001 93 I CA -0.987 60.188 61.300 -0.208 0.000 1.119 93 I CB 2.236 40.147 38.000 -0.148 0.000 1.289 93 I HN -0.181 nan 8.210 nan 0.000 0.438 94 V N 5.119 124.763 119.914 -0.451 0.000 2.398 94 V HA 0.170 4.291 4.120 0.000 0.000 0.286 94 V C -0.127 175.729 176.094 -0.396 0.000 1.026 94 V CA -0.634 61.267 62.300 -0.664 0.000 0.868 94 V CB 1.688 32.850 31.823 -1.101 0.000 0.982 94 V HN 0.905 nan 8.190 nan 0.000 0.443 95 C N 5.608 124.726 119.300 -0.303 0.000 2.192 95 C HA 0.465 4.925 4.460 0.000 0.000 0.337 95 C C 0.514 175.458 174.990 -0.076 0.000 1.103 95 C CA -0.699 58.239 59.018 -0.134 0.000 1.581 95 C CB -0.754 26.947 27.740 -0.066 0.000 2.070 95 C HN 0.932 nan 8.230 nan 0.000 0.485 96 E N 3.614 123.795 120.200 -0.031 0.000 1.932 96 E HA 0.213 4.564 4.350 0.000 0.000 0.275 96 E C 0.533 177.236 176.600 0.172 0.000 1.159 96 E CA 0.115 56.583 56.400 0.113 0.000 0.905 96 E CB 0.140 29.960 29.700 0.200 0.000 1.059 96 E HN 0.764 nan 8.360 nan 0.000 0.400 97 S N 1.551 117.364 115.700 0.188 0.000 2.592 97 S HA 0.069 4.540 4.470 0.000 0.000 0.243 97 S C 0.913 175.621 174.600 0.179 0.000 1.160 97 S CA -0.035 58.267 58.200 0.171 0.000 1.145 97 S CB -0.020 63.266 63.200 0.143 0.000 0.909 97 S HN 0.444 nan 8.310 nan 0.000 0.487 98 T N -2.717 111.965 114.554 0.214 0.000 3.044 98 T HA 0.428 4.778 4.350 0.000 0.000 0.255 98 T C 1.796 176.537 174.700 0.069 0.000 1.073 98 T CA 0.826 63.030 62.100 0.174 0.000 1.125 98 T CB -0.469 68.528 68.868 0.215 0.000 0.908 98 T HN 1.302 nan 8.240 nan 0.000 0.480 99 G N 0.361 109.200 108.800 0.065 0.000 2.179 99 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 99 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 99 G C 0.780 175.644 174.900 -0.061 0.000 0.977 99 G CA 0.315 45.425 45.100 0.016 0.000 0.641 99 G HN 0.634 nan 8.290 nan 0.000 0.533 100 V N -0.682 119.117 119.914 -0.192 0.000 3.565 100 V HA 0.380 4.500 4.120 0.000 0.000 0.260 100 V C 0.657 176.448 176.094 -0.504 0.000 1.231 100 V CA 0.872 62.916 62.300 -0.427 0.000 1.100 100 V CB -0.080 31.320 31.823 -0.704 0.000 0.807 100 V HN 0.271 nan 8.190 nan 0.000 0.454 101 F N 0.812 120.827 119.950 0.109 0.000 2.532 101 F HA 0.286 4.813 4.527 0.000 0.000 0.313 101 F C 1.379 177.238 175.800 0.097 0.000 1.301 101 F CA -0.567 57.492 58.000 0.099 0.000 1.154 101 F CB 0.024 39.096 39.000 0.120 0.000 1.335 101 F HN -0.004 nan 8.300 nan 0.000 0.542 102 T N -3.064 111.596 114.554 0.176 0.000 3.278 102 T HA 0.170 4.520 4.350 0.000 0.000 0.251 102 T C 0.578 175.343 174.700 0.110 0.000 1.039 102 T CA 0.063 62.241 62.100 0.130 0.000 0.935 102 T CB -0.644 68.269 68.868 0.076 0.000 1.034 102 T HN 0.328 nan 8.240 nan 0.000 0.575 103 T N -2.657 111.976 114.554 0.131 0.000 2.916 103 T HA 0.469 4.819 4.350 0.000 0.000 0.292 103 T C 0.763 175.529 174.700 0.109 0.000 1.055 103 T CA -0.845 61.315 62.100 0.100 0.000 1.009 103 T CB 2.376 71.298 68.868 0.089 0.000 1.118 103 T HN 0.079 nan 8.240 nan 0.000 0.497 104 E N 0.279 120.534 120.200 0.091 0.000 2.118 104 E HA -0.224 4.126 4.350 0.000 0.000 0.195 104 E C 1.732 178.384 176.600 0.087 0.000 0.992 104 E CA 1.565 58.023 56.400 0.096 0.000 0.804 104 E CB 0.019 29.778 29.700 0.097 0.000 0.741 104 E HN 0.842 nan 8.360 nan 0.000 0.458 105 E N 0.479 120.727 120.200 0.079 0.000 2.051 105 E HA -0.232 4.119 4.350 0.000 0.000 0.192 105 E C 1.881 178.515 176.600 0.056 0.000 0.991 105 E CA 1.347 57.785 56.400 0.064 0.000 0.799 105 E CB 0.121 29.858 29.700 0.063 0.000 0.748 105 E HN 0.150 nan 8.360 nan 0.000 0.449 106 K N 0.101 120.557 120.400 0.092 0.000 2.007 106 K HA -0.017 4.303 4.320 0.000 0.000 0.206 106 K C 2.265 178.853 176.600 -0.020 0.000 1.047 106 K CA 0.906 57.246 56.287 0.089 0.000 0.937 106 K CB -0.165 32.522 32.500 0.312 0.000 0.718 106 K HN 0.119 nan 8.250 nan 0.000 0.438 107 A N 1.831 124.707 122.820 0.094 0.000 1.978 107 A HA -0.190 4.130 4.320 0.000 0.000 0.220 107 A C 2.160 179.795 177.584 0.084 0.000 1.170 107 A CA 2.186 54.300 52.037 0.128 0.000 0.636 107 A CB -0.745 18.373 19.000 0.197 0.000 0.810 107 A HN 0.415 nan 8.150 nan 0.000 0.448 108 S N -0.090 115.644 115.700 0.056 0.000 2.507 108 S HA -0.014 4.456 4.470 0.000 0.000 0.235 108 S C 1.661 176.267 174.600 0.010 0.000 0.988 108 S CA 1.092 59.327 58.200 0.058 0.000 0.944 108 S CB -0.703 62.533 63.200 0.060 0.000 0.762 108 S HN 0.486 nan 8.310 nan 0.000 0.526 109 L N 0.820 121.986 121.223 -0.094 0.000 2.191 109 L HA -0.113 4.227 4.340 0.000 0.000 0.212 109 L C 2.780 179.593 176.870 -0.094 0.000 1.103 109 L CA 1.271 56.023 54.840 -0.146 0.000 0.769 109 L CB -0.857 41.033 42.059 -0.281 0.000 0.908 109 L HN 0.404 nan 8.230 nan 0.000 0.438 110 H N 0.197 119.293 119.070 0.043 0.000 2.457 110 H HA -0.113 4.443 4.556 0.000 0.000 0.297 110 H C 2.323 177.751 175.328 0.167 0.000 1.092 110 H CA 1.262 57.418 56.048 0.181 0.000 1.309 110 H CB -0.103 29.719 29.762 0.100 0.000 1.382 110 H HN 0.379 nan 8.280 nan 0.000 0.535 111 L N 0.354 121.687 121.223 0.183 0.000 2.201 111 L HA -0.147 4.193 4.340 0.000 0.000 0.212 111 L C 2.234 179.163 176.870 0.098 0.000 1.105 111 L CA 1.067 55.980 54.840 0.121 0.000 0.775 111 L CB -0.239 41.869 42.059 0.082 0.000 0.913 111 L HN 0.135 nan 8.230 nan 0.000 0.440 112 K N 0.119 120.563 120.400 0.073 0.000 2.365 112 K HA -0.006 4.314 4.320 0.000 0.000 0.199 112 K C 1.873 178.499 176.600 0.043 0.000 1.045 112 K CA 0.849 57.158 56.287 0.037 0.000 0.962 112 K CB -0.131 32.369 32.500 0.000 0.000 0.759 112 K HN 0.327 nan 8.250 nan 0.000 0.469 113 G N -0.271 108.592 108.800 0.104 0.000 2.985 113 G HA2 0.161 4.121 3.960 0.000 0.000 0.209 113 G HA3 0.161 4.121 3.960 0.000 0.000 0.209 113 G C 0.832 175.820 174.900 0.145 0.000 1.165 113 G CA 0.395 45.545 45.100 0.083 0.000 0.776 113 G HN 0.379 nan 8.290 nan 0.000 0.541 114 G N -1.219 107.673 108.800 0.153 0.000 2.231 114 G HA2 0.133 4.093 3.960 0.000 0.000 0.206 114 G HA3 0.133 4.093 3.960 0.000 0.000 0.206 114 G C 0.638 175.624 174.900 0.144 0.000 0.996 114 G CA 0.118 45.298 45.100 0.133 0.000 0.645 114 G HN 1.260 nan 8.290 nan 0.000 0.498 115 A N 0.208 123.138 122.820 0.183 0.000 2.445 115 A HA 0.659 4.979 4.320 0.000 0.000 0.242 115 A C 1.167 178.768 177.584 0.028 0.000 1.075 115 A CA 1.307 53.370 52.037 0.042 0.000 0.777 115 A CB 0.339 19.271 19.000 -0.113 0.000 1.013 115 A HN 0.400 nan 8.150 nan 0.000 0.493 116 K N 0.103 120.500 120.400 -0.006 0.000 2.308 116 K HA 0.115 4.435 4.320 0.000 0.000 0.197 116 K C -0.122 176.487 176.600 0.016 0.000 1.049 116 K CA 0.724 57.018 56.287 0.012 0.000 0.991 116 K CB 0.203 32.707 32.500 0.008 0.000 0.836 116 K HN 0.508 nan 8.250 nan 0.000 0.500 117 K N 0.805 121.193 120.400 -0.021 0.000 2.502 117 K HA 0.419 4.739 4.320 0.000 0.000 0.257 117 K C -1.222 175.339 176.600 -0.065 0.000 0.938 117 K CA -0.703 55.579 56.287 -0.008 0.000 0.819 117 K CB 2.729 35.221 32.500 -0.012 0.000 1.333 117 K HN -0.264 nan 8.250 nan 0.000 0.434 118 V N 2.705 122.607 119.914 -0.020 0.000 2.656 118 V HA 0.550 4.671 4.120 0.000 0.000 0.307 118 V C -0.399 175.684 176.094 -0.018 0.000 1.051 118 V CA -0.853 61.418 62.300 -0.049 0.000 0.893 118 V CB 2.063 33.911 31.823 0.042 0.000 0.999 118 V HN 0.606 nan 8.190 nan 0.000 0.426 119 I N 5.079 125.618 120.570 -0.052 0.000 2.410 119 I HA 0.458 4.628 4.170 0.000 0.000 0.286 119 I C -0.478 175.650 176.117 0.019 0.000 1.009 119 I CA -0.380 60.909 61.300 -0.019 0.000 1.111 119 I CB 1.771 39.736 38.000 -0.058 0.000 1.262 119 I HN 0.449 nan 8.210 nan 0.000 0.443 120 I N 5.257 125.865 120.570 0.064 0.000 2.396 120 I HA 0.039 4.209 4.170 0.000 0.000 0.289 120 I C 1.155 177.344 176.117 0.121 0.000 1.056 120 I CA 0.029 61.392 61.300 0.105 0.000 1.365 120 I CB 1.192 39.260 38.000 0.114 0.000 1.407 120 I HN 0.643 nan 8.210 nan 0.000 0.509 121 S N 5.294 121.084 115.700 0.152 0.000 3.122 121 S HA 0.592 5.062 4.470 0.000 0.000 0.249 121 S C 0.104 174.863 174.600 0.265 0.000 1.334 121 S CA -0.272 58.080 58.200 0.253 0.000 1.251 121 S CB -0.362 62.989 63.200 0.251 0.000 1.034 121 S HN 0.774 nan 8.310 nan 0.000 0.478 122 A N 1.177 124.113 122.820 0.193 0.000 2.544 122 A HA 0.730 5.050 4.320 0.000 0.000 0.291 122 A C -3.253 174.379 177.584 0.079 0.000 1.055 122 A CA -1.449 50.648 52.037 0.100 0.000 0.651 122 A CB 0.330 19.362 19.000 0.054 0.000 1.296 122 A HN 0.284 nan 8.150 nan 0.000 0.431 123 P HA 0.356 nan 4.420 nan 0.000 0.275 123 P C -2.688 174.625 177.300 0.022 0.000 1.227 123 P CA -0.862 62.251 63.100 0.021 0.000 0.781 123 P CB 0.258 31.961 31.700 0.005 0.000 0.906 124 P HA 0.213 nan 4.420 nan 0.000 0.277 124 P C 0.450 177.759 177.300 0.015 0.000 1.240 124 P CA -0.252 62.860 63.100 0.019 0.000 0.798 124 P CB 1.394 33.096 31.700 0.004 0.000 0.979 125 K N 0.267 120.683 120.400 0.026 0.000 2.305 125 K HA -0.022 4.298 4.320 0.000 0.000 0.199 125 K C 0.932 177.544 176.600 0.019 0.000 1.047 125 K CA 0.949 57.248 56.287 0.021 0.000 0.976 125 K CB 0.105 32.622 32.500 0.028 0.000 0.765 125 K HN 0.637 nan 8.250 nan 0.000 0.474 126 D N -1.298 119.115 120.400 0.022 0.000 2.535 126 D HA -0.006 4.634 4.640 0.000 0.000 0.240 126 D C 0.335 176.638 176.300 0.006 0.000 1.200 126 D CA -0.521 53.491 54.000 0.020 0.000 1.088 126 D CB -0.282 40.539 40.800 0.035 0.000 1.197 126 D HN -0.329 nan 8.370 nan 0.000 0.620 127 N N -0.727 117.980 118.700 0.010 0.000 2.322 127 N HA 0.129 4.869 4.740 0.000 0.000 0.216 127 N C -0.496 174.991 175.510 -0.038 0.000 1.144 127 N CA -0.127 52.918 53.050 -0.008 0.000 0.830 127 N CB 0.062 38.558 38.487 0.015 0.000 1.034 127 N HN 0.151 nan 8.380 nan 0.000 0.484 128 V N 3.994 123.887 119.914 -0.036 0.000 2.617 128 V HA 0.022 4.142 4.120 0.000 0.000 0.304 128 V C -1.727 174.244 176.094 -0.205 0.000 1.040 128 V CA -0.777 61.475 62.300 -0.080 0.000 1.149 128 V CB 0.546 32.355 31.823 -0.023 0.000 0.914 128 V HN 0.201 nan 8.190 nan 0.000 0.487 129 P HA 0.100 nan 4.420 nan 0.000 0.268 129 P C -0.673 176.255 177.300 -0.618 0.000 1.204 129 P CA 0.037 62.775 63.100 -0.603 0.000 0.768 129 P CB 0.606 31.706 31.700 -1.000 0.000 0.842 130 M N 3.243 122.495 119.600 -0.580 0.000 2.300 130 M HA 0.365 4.845 4.480 0.000 0.000 0.348 130 M C -0.726 175.229 176.300 -0.575 0.000 1.151 130 M CA -0.477 54.572 55.300 -0.418 0.000 1.046 130 M CB 1.129 33.611 32.600 -0.198 0.000 1.647 130 M HN 0.286 nan 8.290 nan 0.000 0.451 131 Y N 1.256 121.528 120.300 -0.047 0.000 2.425 131 Y HA 0.590 5.141 4.550 0.000 0.000 0.344 131 Y C -0.441 175.428 175.900 -0.052 0.000 0.969 131 Y CA -1.026 57.046 58.100 -0.047 0.000 1.052 131 Y CB 1.757 40.185 38.460 -0.053 0.000 1.215 131 Y HN 0.296 nan 8.280 nan 0.000 0.451 132 V N 5.094 125.071 119.914 0.105 0.000 2.407 132 V HA 0.270 4.391 4.120 0.000 0.000 0.291 132 V C -0.162 175.930 176.094 -0.003 0.000 1.018 132 V CA -1.068 61.253 62.300 0.034 0.000 0.842 132 V CB 1.154 32.987 31.823 0.016 0.000 0.996 132 V HN 0.706 nan 8.190 nan 0.000 0.426 133 M N 3.284 122.859 119.600 -0.042 0.000 2.248 133 M HA 0.187 4.667 4.480 0.000 0.000 0.343 133 M C 1.509 177.769 176.300 -0.066 0.000 1.243 133 M CA 1.456 56.700 55.300 -0.094 0.000 1.025 133 M CB -0.556 31.986 32.600 -0.097 0.000 1.759 133 M HN 1.069 nan 8.290 nan 0.000 0.452 134 G N 2.525 111.271 108.800 -0.090 0.000 2.205 134 G HA2 -0.212 3.749 3.960 0.000 0.000 0.261 134 G HA3 -0.212 3.749 3.960 0.000 0.000 0.261 134 G C 0.566 175.441 174.900 -0.042 0.000 0.980 134 G CA 0.390 45.456 45.100 -0.056 0.000 0.632 134 G HN 0.549 nan 8.290 nan 0.000 0.533 135 V N 0.524 120.417 119.914 -0.036 0.000 2.950 135 V HA 0.237 4.357 4.120 0.000 0.000 0.231 135 V C 1.511 177.605 176.094 -0.001 0.000 1.205 135 V CA 1.749 64.039 62.300 -0.018 0.000 1.239 135 V CB 0.330 32.147 31.823 -0.011 0.000 1.050 135 V HN 0.699 nan 8.190 nan 0.000 0.498 136 N N 0.258 118.974 118.700 0.028 0.000 2.217 136 N HA -0.029 4.711 4.740 0.000 0.000 0.239 136 N C 0.824 176.427 175.510 0.154 0.000 1.330 136 N CA 0.392 53.493 53.050 0.085 0.000 0.838 136 N CB -0.926 37.623 38.487 0.105 0.000 1.287 136 N HN 0.528 nan 8.380 nan 0.000 0.498 137 N N 1.087 119.796 118.700 0.014 0.000 2.289 137 N HA -0.167 4.573 4.740 0.000 0.000 0.184 137 N C 1.088 176.497 175.510 -0.168 0.000 1.016 137 N CA 1.922 54.894 53.050 -0.131 0.000 0.872 137 N CB -0.771 37.487 38.487 -0.382 0.000 0.973 137 N HN 0.312 nan 8.380 nan 0.000 0.433 138 T N -1.957 112.539 114.554 -0.097 0.000 3.072 138 T HA 0.035 4.386 4.350 0.000 0.000 0.266 138 T C 1.357 176.144 174.700 0.146 0.000 1.127 138 T CA 0.585 62.724 62.100 0.066 0.000 1.107 138 T CB -0.204 68.691 68.868 0.045 0.000 0.910 138 T HN 0.298 nan 8.240 nan 0.000 0.513 139 E N 0.088 120.386 120.200 0.164 0.000 2.427 139 E HA 0.039 4.389 4.350 0.000 0.000 0.196 139 E C -0.030 176.745 176.600 0.291 0.000 1.028 139 E CA -0.227 56.309 56.400 0.227 0.000 0.864 139 E CB -0.123 29.745 29.700 0.280 0.000 0.813 139 E HN 0.721 nan 8.360 nan 0.000 0.514 140 Y N 2.260 122.563 120.300 0.006 0.000 2.721 140 Y HA -0.053 4.497 4.550 0.000 0.000 0.329 140 Y C -0.225 175.741 175.900 0.110 0.000 1.211 140 Y CA -0.224 57.810 58.100 -0.109 0.000 1.512 140 Y CB 0.405 38.554 38.460 -0.518 0.000 1.249 140 Y HN -0.223 nan 8.280 nan 0.000 0.549 141 D N 9.379 129.564 120.400 -0.358 0.000 2.453 141 D HA 0.216 4.856 4.640 0.000 0.000 0.238 141 D C -1.924 173.921 176.300 -0.758 0.000 1.088 141 D CA -2.170 51.553 54.000 -0.462 0.000 0.854 141 D CB 1.827 42.518 40.800 -0.182 0.000 1.076 141 D HN 0.402 nan 8.370 nan 0.000 0.533 142 P HA -0.162 nan 4.420 nan 0.000 0.219 142 P C 1.090 178.257 177.300 -0.221 0.000 1.146 142 P CA 0.852 63.654 63.100 -0.496 0.000 0.808 142 P CB 0.255 31.800 31.700 -0.259 0.000 0.779 143 S N -1.309 114.248 115.700 -0.238 0.000 2.562 143 S HA 0.075 4.545 4.470 0.000 0.000 0.221 143 S C 1.679 176.144 174.600 -0.225 0.000 0.975 143 S CA 0.298 58.393 58.200 -0.175 0.000 0.918 143 S CB -0.493 62.617 63.200 -0.150 0.000 0.772 143 S HN 0.215 nan 8.310 nan 0.000 0.531 144 K N -0.583 119.599 120.400 -0.363 0.000 2.399 144 K HA 0.326 4.646 4.320 0.000 0.000 0.196 144 K C -0.921 175.242 176.600 -0.728 0.000 1.117 144 K CA 0.190 56.105 56.287 -0.620 0.000 0.965 144 K CB 0.469 32.403 32.500 -0.944 0.000 0.983 144 K HN 0.337 nan 8.250 nan 0.000 0.531 145 F N 0.641 120.625 119.950 0.056 0.000 2.529 145 F HA 0.367 4.894 4.527 0.000 0.000 0.320 145 F C 0.645 176.570 175.800 0.209 0.000 1.118 145 F CA -1.141 56.960 58.000 0.168 0.000 0.915 145 F CB 1.361 40.544 39.000 0.306 0.000 1.161 145 F HN -0.196 nan 8.300 nan 0.000 0.445 146 N N 0.787 119.688 118.700 0.335 0.000 2.227 146 N HA 0.162 4.902 4.740 0.000 0.000 0.196 146 N C -0.727 174.906 175.510 0.205 0.000 1.142 146 N CA 0.497 53.683 53.050 0.226 0.000 0.887 146 N CB 1.553 40.124 38.487 0.139 0.000 1.022 146 N HN 0.211 nan 8.380 nan 0.000 0.500 147 V N 3.293 123.356 119.914 0.247 0.000 2.443 147 V HA 0.506 4.626 4.120 0.000 0.000 0.293 147 V C 0.027 176.219 176.094 0.163 0.000 1.021 147 V CA -0.843 61.563 62.300 0.176 0.000 0.848 147 V CB 1.818 33.732 31.823 0.152 0.000 0.998 147 V HN 0.052 nan 8.190 nan 0.000 0.424 148 I N 1.461 122.102 120.570 0.119 0.000 3.322 148 I HA 0.924 5.095 4.170 0.000 0.000 0.313 148 I C -0.490 175.659 176.117 0.053 0.000 1.129 148 I CA -0.673 60.683 61.300 0.093 0.000 0.963 148 I CB 2.519 40.660 38.000 0.235 0.000 1.273 148 I HN 0.514 nan 8.210 nan 0.000 0.473 149 S N 0.943 116.656 115.700 0.022 0.000 2.526 149 S HA 0.398 4.868 4.470 0.000 0.000 0.293 149 S C -0.275 174.352 174.600 0.046 0.000 1.092 149 S CA -0.608 57.607 58.200 0.026 0.000 0.980 149 S CB 1.442 64.636 63.200 -0.011 0.000 1.048 149 S HN 0.776 nan 8.310 nan 0.000 0.483 150 N N 2.708 121.450 118.700 0.069 0.000 2.276 150 N HA 0.442 5.182 4.740 0.000 0.000 0.212 150 N C 0.635 176.238 175.510 0.155 0.000 1.127 150 N CA 0.797 53.875 53.050 0.048 0.000 0.834 150 N CB -0.091 38.336 38.487 -0.101 0.000 1.014 150 N HN 1.001 nan 8.380 nan 0.000 0.491 151 A N -0.607 122.296 122.820 0.139 0.000 5.699 151 A HA -0.182 4.138 4.320 0.000 0.000 0.280 151 A C 0.246 177.965 177.584 0.225 0.000 2.071 151 A CA 0.799 52.917 52.037 0.134 0.000 0.714 151 A CB -2.112 16.943 19.000 0.092 0.000 1.162 151 A HN 0.893 nan 8.150 nan 0.000 0.363 152 S N -1.931 113.851 115.700 0.136 0.000 2.671 152 S HA 0.544 5.014 4.470 0.000 0.000 0.299 152 S C 1.234 175.790 174.600 -0.073 0.000 1.116 152 S CA 0.367 58.509 58.200 -0.096 0.000 0.912 152 S CB 1.035 64.178 63.200 -0.095 0.000 1.130 152 S HN 2.455 nan 8.310 nan 0.000 0.501 153 C N 0.130 119.227 119.300 -0.339 0.000 2.413 153 C HA -0.004 4.456 4.460 0.000 0.000 0.277 153 C C 2.426 177.390 174.990 -0.044 0.000 1.265 153 C CA 1.424 60.432 59.018 -0.017 0.000 1.752 153 C CB -2.265 25.489 27.740 0.023 0.000 1.998 153 C HN 0.899 nan 8.230 nan 0.000 0.489 154 T N 1.151 115.687 114.554 -0.030 0.000 2.821 154 T HA -0.097 4.253 4.350 0.000 0.000 0.267 154 T C 1.857 176.444 174.700 -0.189 0.000 1.046 154 T CA 2.235 64.252 62.100 -0.139 0.000 1.139 154 T CB -0.605 68.338 68.868 0.126 0.000 0.871 154 T HN 0.701 nan 8.240 nan 0.000 0.454 155 T N 2.361 116.868 114.554 -0.078 0.000 2.821 155 T HA -0.040 4.310 4.350 0.000 0.000 0.267 155 T C 1.911 176.576 174.700 -0.059 0.000 1.046 155 T CA 0.666 62.733 62.100 -0.055 0.000 1.139 155 T CB -0.266 68.596 68.868 -0.011 0.000 0.871 155 T HN 0.361 nan 8.240 nan 0.000 0.454 156 N N 0.415 119.100 118.700 -0.024 0.000 2.520 156 N HA -0.054 4.686 4.740 0.000 0.000 0.185 156 N C 1.922 177.383 175.510 -0.082 0.000 1.068 156 N CA 0.515 53.564 53.050 -0.001 0.000 0.911 156 N CB -0.156 38.398 38.487 0.112 0.000 0.961 156 N HN 0.401 nan 8.380 nan 0.000 0.446 157 C N -0.240 118.913 119.300 -0.245 0.000 2.541 157 C HA 0.169 4.629 4.460 0.000 0.000 0.284 157 C C 2.562 177.440 174.990 -0.186 0.000 1.341 157 C CA -0.140 58.691 59.018 -0.311 0.000 1.732 157 C CB -0.963 26.263 27.740 -0.857 0.000 2.126 157 C HN 0.300 nan 8.230 nan 0.000 0.505 158 L N 2.362 123.473 121.223 -0.185 0.000 2.027 158 L HA 0.180 4.520 4.340 0.000 0.000 0.206 158 L C 2.660 179.488 176.870 -0.070 0.000 1.074 158 L CA 2.552 57.328 54.840 -0.106 0.000 0.745 158 L CB -1.108 40.895 42.059 -0.093 0.000 0.898 158 L HN 0.391 nan 8.230 nan 0.000 0.433 159 A N 0.947 123.729 122.820 -0.062 0.000 1.869 159 A HA -0.174 4.146 4.320 0.000 0.000 0.218 159 A C 0.068 177.628 177.584 -0.041 0.000 1.203 159 A CA 2.346 54.357 52.037 -0.043 0.000 0.638 159 A CB -2.363 16.618 19.000 -0.031 0.000 0.831 159 A HN 0.517 nan 8.150 nan 0.000 0.450 160 P HA -0.133 nan 4.420 nan 0.000 0.217 160 P C 1.689 178.954 177.300 -0.058 0.000 1.150 160 P CA 1.261 64.338 63.100 -0.038 0.000 0.832 160 P CB -0.159 31.529 31.700 -0.020 0.000 0.787 161 L N 0.237 121.422 121.223 -0.063 0.000 2.027 161 L HA 0.022 4.362 4.340 0.000 0.000 0.206 161 L C 2.539 179.362 176.870 -0.078 0.000 1.074 161 L CA 2.053 56.840 54.840 -0.090 0.000 0.745 161 L CB -1.573 40.446 42.059 -0.066 0.000 0.898 161 L HN -0.101 nan 8.230 nan 0.000 0.433 162 A N -0.373 122.416 122.820 -0.052 0.000 1.933 162 A HA -0.262 4.058 4.320 0.000 0.000 0.218 162 A C 2.443 180.005 177.584 -0.037 0.000 1.175 162 A CA 1.978 53.994 52.037 -0.034 0.000 0.628 162 A CB -0.653 18.331 19.000 -0.027 0.000 0.814 162 A HN 0.544 nan 8.150 nan 0.000 0.444 163 K N -0.103 120.270 120.400 -0.046 0.000 2.002 163 K HA -0.133 4.188 4.320 0.000 0.000 0.209 163 K C 1.847 178.405 176.600 -0.070 0.000 1.048 163 K CA 1.754 58.011 56.287 -0.050 0.000 0.930 163 K CB -0.385 32.087 32.500 -0.047 0.000 0.714 163 K HN 0.478 nan 8.250 nan 0.000 0.438 164 I N 1.397 121.914 120.570 -0.087 0.000 2.091 164 I HA -0.339 3.832 4.170 0.000 0.000 0.239 164 I C 2.304 178.348 176.117 -0.122 0.000 1.061 164 I CA 1.081 62.309 61.300 -0.120 0.000 1.317 164 I CB -0.416 37.497 38.000 -0.144 0.000 1.031 164 I HN 0.230 nan 8.210 nan 0.000 0.401 165 I N 0.868 121.404 120.570 -0.057 0.000 2.194 165 I HA -0.319 3.851 4.170 0.000 0.000 0.246 165 I C 2.304 178.442 176.117 0.035 0.000 1.093 165 I CA 1.873 63.213 61.300 0.067 0.000 1.355 165 I CB -1.770 36.282 38.000 0.086 0.000 1.046 165 I HN 0.379 nan 8.210 nan 0.000 0.413 166 N N 0.925 119.620 118.700 -0.009 0.000 2.244 166 N HA -0.168 4.572 4.740 0.000 0.000 0.183 166 N C 1.376 176.848 175.510 -0.063 0.000 1.016 166 N CA 1.229 54.272 53.050 -0.013 0.000 0.866 166 N CB 0.015 38.495 38.487 -0.013 0.000 0.980 166 N HN 0.214 nan 8.380 nan 0.000 0.430 167 D N -0.318 120.016 120.400 -0.109 0.000 2.149 167 D HA -0.053 4.587 4.640 0.000 0.000 0.201 167 D C 1.607 177.772 176.300 -0.225 0.000 0.972 167 D CA 0.869 54.787 54.000 -0.137 0.000 0.835 167 D CB 0.100 40.822 40.800 -0.130 0.000 0.966 167 D HN 0.192 nan 8.370 nan 0.000 0.476 168 K N -0.581 119.580 120.400 -0.398 0.000 2.166 168 K HA 0.081 4.401 4.320 0.000 0.000 0.201 168 K C 1.320 177.412 176.600 -0.848 0.000 1.052 168 K CA 0.543 56.382 56.287 -0.747 0.000 0.969 168 K CB 0.156 31.920 32.500 -1.227 0.000 0.761 168 K HN 0.219 nan 8.250 nan 0.000 0.459 169 F N -0.400 119.536 119.950 -0.023 0.000 2.778 169 F HA 0.319 4.846 4.527 0.000 0.000 0.314 169 F C 0.687 176.483 175.800 -0.006 0.000 1.073 169 F CA -0.071 57.923 58.000 -0.011 0.000 1.218 169 F CB 0.213 39.209 39.000 -0.007 0.000 1.037 169 F HN 0.022 nan 8.300 nan 0.000 0.594 170 G N 2.200 111.063 108.800 0.107 0.000 3.153 170 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 170 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 170 G C -0.825 174.130 174.900 0.093 0.000 0.995 170 G CA -0.861 44.281 45.100 0.071 0.000 0.783 170 G HN 0.196 nan 8.290 nan 0.000 0.551 171 I N 3.055 123.663 120.570 0.062 0.000 2.312 171 I HA 0.210 4.380 4.170 0.000 0.000 0.290 171 I C 1.637 177.782 176.117 0.047 0.000 1.008 171 I CA -0.999 60.338 61.300 0.062 0.000 1.226 171 I CB 1.441 39.469 38.000 0.047 0.000 1.371 171 I HN 0.346 nan 8.210 nan 0.000 0.468 172 V N 5.308 125.254 119.914 0.053 0.000 2.302 172 V HA -0.078 4.043 4.120 0.000 0.000 0.243 172 V C 0.695 176.810 176.094 0.034 0.000 1.036 172 V CA 1.384 63.707 62.300 0.038 0.000 1.020 172 V CB -0.596 31.248 31.823 0.035 0.000 0.657 172 V HN 0.918 nan 8.190 nan 0.000 0.453 173 E N -1.080 119.149 120.200 0.049 0.000 2.390 173 E HA 0.600 4.950 4.350 0.000 0.000 0.280 173 E C -0.686 175.955 176.600 0.068 0.000 0.992 173 E CA -0.537 55.891 56.400 0.047 0.000 0.790 173 E CB 2.039 31.761 29.700 0.037 0.000 1.248 173 E HN 0.166 nan 8.360 nan 0.000 0.447 174 G N 1.256 110.087 108.800 0.051 0.000 2.706 174 G HA2 0.591 4.551 3.960 0.000 0.000 0.297 174 G HA3 0.591 4.551 3.960 0.000 0.000 0.297 174 G C -1.560 173.360 174.900 0.034 0.000 1.403 174 G CA -0.837 44.293 45.100 0.050 0.000 0.954 174 G HN 0.356 nan 8.290 nan 0.000 0.500 175 L N 1.928 123.169 121.223 0.030 0.000 2.381 175 L HA 0.627 4.967 4.340 0.000 0.000 0.274 175 L C -0.076 176.788 176.870 -0.011 0.000 0.988 175 L CA -0.687 54.161 54.840 0.013 0.000 0.824 175 L CB 2.289 44.365 42.059 0.027 0.000 1.263 175 L HN 0.512 nan 8.230 nan 0.000 0.410 176 M N 2.413 122.000 119.600 -0.022 0.000 2.508 176 M HA 0.583 5.063 4.480 0.000 0.000 0.327 176 M C -1.325 174.944 176.300 -0.051 0.000 1.160 176 M CA -0.061 55.216 55.300 -0.039 0.000 0.980 176 M CB 2.199 34.775 32.600 -0.041 0.000 1.693 176 M HN 0.501 nan 8.290 nan 0.000 0.452 177 T N 2.179 116.694 114.554 -0.065 0.000 2.881 177 T HA 0.396 4.746 4.350 0.000 0.000 0.290 177 T C -1.067 173.573 174.700 -0.100 0.000 1.000 177 T CA -0.371 61.680 62.100 -0.081 0.000 0.978 177 T CB 1.652 70.476 68.868 -0.073 0.000 0.997 177 T HN 0.721 nan 8.240 nan 0.000 0.443 178 T N 2.697 117.162 114.554 -0.148 0.000 2.792 178 T HA 0.525 4.876 4.350 0.000 0.000 0.280 178 T C -0.530 174.038 174.700 -0.221 0.000 0.990 178 T CA -0.465 61.538 62.100 -0.162 0.000 0.960 178 T CB 0.554 69.305 68.868 -0.195 0.000 0.939 178 T HN 0.327 nan 8.240 nan 0.000 0.439 179 V N 7.198 127.044 119.914 -0.114 0.000 2.372 179 V HA 0.294 4.414 4.120 0.000 0.000 0.261 179 V C 0.323 176.435 176.094 0.030 0.000 1.055 179 V CA -0.493 61.769 62.300 -0.062 0.000 0.930 179 V CB -0.190 31.601 31.823 -0.053 0.000 1.031 179 V HN 0.894 nan 8.190 nan 0.000 0.479 180 H N 2.734 121.799 119.070 -0.008 0.000 2.527 180 H HA 0.379 4.935 4.556 0.000 0.000 0.321 180 H C 0.680 175.997 175.328 -0.019 0.000 1.087 180 H CA -0.528 55.509 56.048 -0.018 0.000 1.337 180 H CB 1.381 31.149 29.762 0.009 0.000 1.440 180 H HN 0.770 nan 8.280 nan 0.000 0.490 181 S N 2.614 118.354 115.700 0.067 0.000 2.634 181 S HA -0.011 4.459 4.470 0.000 0.000 0.261 181 S C 1.378 175.982 174.600 0.006 0.000 1.271 181 S CA -0.770 57.444 58.200 0.024 0.000 0.985 181 S CB 0.654 63.849 63.200 -0.008 0.000 0.968 181 S HN 0.584 nan 8.310 nan 0.000 0.568 182 L N -0.807 120.418 121.223 0.004 0.000 2.362 182 L HA 0.091 4.431 4.340 0.000 0.000 0.219 182 L C 2.165 179.021 176.870 -0.023 0.000 1.134 182 L CA 1.524 56.363 54.840 -0.001 0.000 0.807 182 L CB -2.210 39.853 42.059 0.006 0.000 0.927 182 L HN 0.908 nan 8.230 nan 0.000 0.447 183 T N -2.927 111.606 114.554 -0.035 0.000 3.100 183 T HA 0.485 4.836 4.350 0.000 0.000 0.253 183 T C 1.018 175.667 174.700 -0.085 0.000 1.118 183 T CA 0.164 62.241 62.100 -0.039 0.000 1.058 183 T CB -0.378 68.482 68.868 -0.012 0.000 0.953 183 T HN 0.428 nan 8.240 nan 0.000 0.515 199 W N 2.941 124.242 121.300 0.002 0.000 2.363 199 W HA 0.034 4.694 4.660 0.000 0.000 0.296 199 W C 1.976 178.497 176.519 0.003 0.000 1.212 199 W CA 0.572 57.918 57.345 0.002 0.000 1.260 199 W CB -0.607 28.854 29.460 0.002 0.000 1.131 199 W HN 0.499 nan 8.180 nan 0.000 0.530 200 R N -0.010 120.627 120.500 0.229 0.000 2.075 200 R HA -0.034 4.306 4.340 0.000 0.000 0.232 200 R C 2.366 178.724 176.300 0.097 0.000 1.126 200 R CA 1.500 57.680 56.100 0.133 0.000 0.963 200 R CB -1.070 29.284 30.300 0.091 0.000 0.858 200 R HN 0.060 nan 8.270 nan 0.000 0.435 201 A N 0.964 123.841 122.820 0.094 0.000 1.986 201 A HA -0.125 4.196 4.320 0.000 0.000 0.220 201 A C 2.239 179.861 177.584 0.063 0.000 1.171 201 A CA 1.827 53.907 52.037 0.071 0.000 0.640 201 A CB -0.896 18.143 19.000 0.066 0.000 0.811 201 A HN 0.485 nan 8.150 nan 0.000 0.451 202 G N -1.192 107.653 108.800 0.076 0.000 2.813 202 G HA2 0.074 4.034 3.960 0.000 0.000 0.209 202 G HA3 0.074 4.034 3.960 0.000 0.000 0.209 202 G C 0.847 175.764 174.900 0.029 0.000 1.150 202 G CA -0.382 44.747 45.100 0.049 0.000 0.785 202 G HN 0.297 nan 8.290 nan 0.000 0.535 203 R N -0.256 120.266 120.500 0.037 0.000 2.679 203 R HA 0.113 4.453 4.340 0.000 0.000 0.269 203 R C 0.209 176.520 176.300 0.019 0.000 1.076 203 R CA -0.848 55.265 56.100 0.022 0.000 1.160 203 R CB 0.142 30.461 30.300 0.031 0.000 1.054 203 R HN 0.059 nan 8.270 nan 0.000 0.507 204 C N 2.236 121.543 119.300 0.011 0.000 2.409 204 C HA 0.040 4.500 4.460 0.000 0.000 0.399 204 C C 1.923 176.923 174.990 0.016 0.000 1.505 204 C CA 0.186 59.211 59.018 0.011 0.000 1.435 204 C CB -1.494 26.250 27.740 0.006 0.000 2.462 204 C HN 0.768 nan 8.230 nan 0.000 0.619 205 A N 4.991 127.821 122.820 0.017 0.000 1.968 205 A HA 0.121 4.441 4.320 0.000 0.000 0.217 205 A C 2.267 179.861 177.584 0.017 0.000 1.169 205 A CA 1.598 53.647 52.037 0.020 0.000 0.638 205 A CB -0.855 18.157 19.000 0.020 0.000 0.812 205 A HN 1.214 nan 8.150 nan 0.000 0.446 206 G N 0.650 109.458 108.800 0.014 0.000 2.470 206 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 206 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 206 G C 0.862 175.769 174.900 0.011 0.000 1.121 206 G CA 1.211 46.318 45.100 0.012 0.000 0.766 206 G HN 0.744 nan 8.290 nan 0.000 0.553 207 N N -0.992 117.715 118.700 0.012 0.000 2.307 207 N HA 0.087 4.827 4.740 0.000 0.000 0.248 207 N C -0.720 174.798 175.510 0.013 0.000 1.322 207 N CA -0.442 52.615 53.050 0.011 0.000 0.861 207 N CB 0.009 38.501 38.487 0.008 0.000 1.303 207 N HN 0.010 nan 8.380 nan 0.000 0.498 208 N N 0.661 119.371 118.700 0.016 0.000 2.265 208 N HA 0.466 5.206 4.740 0.000 0.000 0.300 208 N C -0.940 174.582 175.510 0.021 0.000 1.148 208 N CA -0.408 52.653 53.050 0.018 0.000 0.772 208 N CB 2.448 40.947 38.487 0.021 0.000 1.434 208 N HN 0.048 nan 8.380 nan 0.000 0.481 209 I N 2.377 122.959 120.570 0.020 0.000 2.321 209 I HA 0.396 4.566 4.170 0.000 0.000 0.291 209 I C -0.235 175.895 176.117 0.022 0.000 0.998 209 I CA -0.398 60.914 61.300 0.020 0.000 1.227 209 I CB 0.848 38.857 38.000 0.014 0.000 1.368 209 I HN 0.247 nan 8.210 nan 0.000 0.466 210 I N 8.387 128.972 120.570 0.026 0.000 2.410 210 I HA 0.348 4.518 4.170 0.000 0.000 0.286 210 I C -2.433 173.699 176.117 0.026 0.000 1.009 210 I CA -2.095 59.223 61.300 0.030 0.000 1.111 210 I CB 1.780 39.804 38.000 0.039 0.000 1.262 210 I HN 0.218 nan 8.210 nan 0.000 0.443 211 P HA 0.263 nan 4.420 nan 0.000 0.268 211 P C -0.687 176.622 177.300 0.016 0.000 1.205 211 P CA 0.023 63.128 63.100 0.010 0.000 0.771 211 P CB 0.926 32.631 31.700 0.008 0.000 0.858 212 A N 1.765 124.588 122.820 0.006 0.000 2.602 212 A HA 0.698 5.018 4.320 0.000 0.000 0.290 212 A C -0.794 176.792 177.584 0.002 0.000 1.114 212 A CA -0.413 51.634 52.037 0.017 0.000 0.683 212 A CB 0.912 19.939 19.000 0.046 0.000 1.281 212 A HN 0.343 nan 8.150 nan 0.000 0.416 213 S N -0.462 115.244 115.700 0.011 0.000 2.690 213 S HA 0.866 5.337 4.470 0.000 0.000 0.291 213 S C -0.258 174.354 174.600 0.020 0.000 1.138 213 S CA -0.164 58.038 58.200 0.003 0.000 1.013 213 S CB 1.566 64.765 63.200 -0.002 0.000 1.053 213 S HN 1.227 nan 8.310 nan 0.000 0.539 214 T N -0.500 114.059 114.554 0.009 0.000 3.097 214 T HA 0.526 4.876 4.350 0.000 0.000 0.332 214 T C 0.328 175.032 174.700 0.006 0.000 1.269 214 T CA -0.310 61.805 62.100 0.025 0.000 1.076 214 T CB 0.986 69.871 68.868 0.027 0.000 1.209 214 T HN 0.647 nan 8.240 nan 0.000 0.474 215 G N 1.454 110.259 108.800 0.008 0.000 3.233 215 G HA2 0.448 4.408 3.960 0.000 0.000 0.234 215 G HA3 0.448 4.408 3.960 0.000 0.000 0.234 215 G C 1.457 176.353 174.900 -0.007 0.000 1.137 215 G CA 0.592 45.691 45.100 -0.003 0.000 0.763 215 G HN 1.011 nan 8.290 nan 0.000 0.549 216 A N 1.320 124.138 122.820 -0.003 0.000 1.908 216 A HA 0.134 4.454 4.320 0.000 0.000 0.218 216 A C 2.746 180.317 177.584 -0.022 0.000 1.181 216 A CA 2.254 54.283 52.037 -0.012 0.000 0.627 216 A CB -0.622 18.372 19.000 -0.009 0.000 0.818 216 A HN 0.732 nan 8.150 nan 0.000 0.445 217 A N -0.722 122.085 122.820 -0.022 0.000 1.933 217 A HA -0.128 4.192 4.320 0.000 0.000 0.218 217 A C 2.069 179.642 177.584 -0.019 0.000 1.175 217 A CA 1.788 53.812 52.037 -0.022 0.000 0.628 217 A CB -0.266 18.722 19.000 -0.020 0.000 0.814 217 A HN 0.367 nan 8.150 nan 0.000 0.444 218 K N -0.228 120.162 120.400 -0.017 0.000 2.167 218 K HA 0.149 4.470 4.320 0.000 0.000 0.203 218 K C 2.201 178.789 176.600 -0.020 0.000 1.052 218 K CA 1.116 57.394 56.287 -0.016 0.000 0.956 218 K CB -0.800 31.692 32.500 -0.014 0.000 0.735 218 K HN 0.416 nan 8.250 nan 0.000 0.451 219 A N 1.240 124.047 122.820 -0.021 0.000 1.933 219 A HA -0.114 4.206 4.320 0.000 0.000 0.218 219 A C 2.396 179.962 177.584 -0.030 0.000 1.175 219 A CA 1.437 53.458 52.037 -0.026 0.000 0.628 219 A CB -0.645 18.342 19.000 -0.022 0.000 0.814 219 A HN 0.051 nan 8.150 nan 0.000 0.444 220 V N -0.148 119.750 119.914 -0.027 0.000 2.594 220 V HA -0.152 3.968 4.120 0.000 0.000 0.253 220 V C 2.587 178.667 176.094 -0.024 0.000 1.069 220 V CA 1.661 63.944 62.300 -0.027 0.000 1.082 220 V CB -1.079 30.728 31.823 -0.028 0.000 0.680 220 V HN 0.634 nan 8.190 nan 0.000 0.469 221 G N -0.668 108.119 108.800 -0.022 0.000 2.679 221 G HA2 -0.137 3.823 3.960 0.000 0.000 0.212 221 G HA3 -0.137 3.823 3.960 0.000 0.000 0.212 221 G C 1.574 176.462 174.900 -0.021 0.000 1.137 221 G CA 0.395 45.484 45.100 -0.018 0.000 0.787 221 G HN 0.505 nan 8.290 nan 0.000 0.534 222 K N -0.593 119.789 120.400 -0.030 0.000 2.329 222 K HA 0.179 4.499 4.320 0.000 0.000 0.198 222 K C 2.317 178.889 176.600 -0.046 0.000 1.085 222 K CA 0.089 56.352 56.287 -0.040 0.000 0.961 222 K CB 0.248 32.716 32.500 -0.054 0.000 0.971 222 K HN 0.111 nan 8.250 nan 0.000 0.502 223 V N 1.942 121.827 119.914 -0.047 0.000 2.515 223 V HA -0.085 4.035 4.120 0.000 0.000 0.250 223 V C 1.170 177.252 176.094 -0.020 0.000 1.058 223 V CA 1.264 63.538 62.300 -0.042 0.000 1.064 223 V CB -0.242 31.560 31.823 -0.036 0.000 0.675 223 V HN 0.230 nan 8.190 nan 0.000 0.461 224 I N 0.185 120.744 120.570 -0.019 0.000 2.750 224 I HA 0.222 4.392 4.170 0.000 0.000 0.279 224 I C -1.831 174.280 176.117 -0.011 0.000 1.206 224 I CA -1.529 59.763 61.300 -0.013 0.000 1.101 224 I CB 1.563 39.553 38.000 -0.016 0.000 1.431 224 I HN 0.101 nan 8.210 nan 0.000 0.551 225 P HA -0.301 nan 4.420 nan 0.000 0.218 225 P C 1.669 178.966 177.300 -0.004 0.000 1.150 225 P CA 1.576 64.673 63.100 -0.006 0.000 0.841 225 P CB 0.338 32.038 31.700 -0.000 0.000 0.784 226 A N -1.022 121.796 122.820 -0.004 0.000 1.972 226 A HA -0.147 4.173 4.320 0.000 0.000 0.219 226 A C 1.992 179.574 177.584 -0.003 0.000 1.169 226 A CA 1.356 53.391 52.037 -0.003 0.000 0.635 226 A CB -1.462 17.535 19.000 -0.005 0.000 0.810 226 A HN 0.189 nan 8.150 nan 0.000 0.446 227 L N -0.189 121.031 121.223 -0.005 0.000 2.591 227 L HA 0.034 4.374 4.340 0.000 0.000 0.228 227 L C 0.693 177.561 176.870 -0.004 0.000 1.133 227 L CA -0.372 54.466 54.840 -0.004 0.000 0.880 227 L CB -0.745 41.310 42.059 -0.006 0.000 1.033 227 L HN 0.377 nan 8.230 nan 0.000 0.450 228 N N 1.072 119.768 118.700 -0.005 0.000 2.359 228 N HA 0.072 4.812 4.740 0.000 0.000 0.261 228 N C 1.252 176.760 175.510 -0.003 0.000 1.267 228 N CA 1.336 54.383 53.050 -0.006 0.000 0.864 228 N CB 0.620 39.104 38.487 -0.006 0.000 1.063 228 N HN 0.285 nan 8.380 nan 0.000 0.474 229 G N 3.057 111.855 108.800 -0.004 0.000 2.184 229 G HA2 -0.328 3.632 3.960 0.000 0.000 0.264 229 G HA3 -0.328 3.632 3.960 0.000 0.000 0.264 229 G C 0.739 175.640 174.900 0.001 0.000 0.975 229 G CA 0.687 45.785 45.100 -0.002 0.000 0.642 229 G HN 0.656 nan 8.290 nan 0.000 0.536 230 K N -0.499 119.902 120.400 0.002 0.000 2.358 230 K HA 0.493 4.813 4.320 0.000 0.000 0.197 230 K C 0.442 177.048 176.600 0.010 0.000 1.025 230 K CA 0.242 56.534 56.287 0.008 0.000 1.104 230 K CB 0.458 32.964 32.500 0.010 0.000 0.855 230 K HN 0.412 nan 8.250 nan 0.000 0.531 231 L N -0.530 120.695 121.223 0.003 0.000 2.434 231 L HA 0.453 4.793 4.340 0.000 0.000 0.260 231 L C -0.514 176.354 176.870 -0.003 0.000 0.983 231 L CA -0.816 54.025 54.840 0.002 0.000 0.820 231 L CB 2.391 44.448 42.059 -0.004 0.000 1.361 231 L HN -0.229 nan 8.230 nan 0.000 0.410 232 T N 0.258 114.809 114.554 -0.004 0.000 2.802 232 T HA 0.850 5.200 4.350 0.000 0.000 0.311 232 T C -0.979 173.713 174.700 -0.013 0.000 1.405 232 T CA 0.115 62.210 62.100 -0.009 0.000 1.016 232 T CB 2.142 71.007 68.868 -0.006 0.000 1.352 232 T HN 1.014 nan 8.240 nan 0.000 0.498 233 G N 1.283 110.072 108.800 -0.019 0.000 2.488 233 G HA2 0.648 4.609 3.960 0.000 0.000 0.301 233 G HA3 0.648 4.609 3.960 0.000 0.000 0.301 233 G C -1.527 173.354 174.900 -0.032 0.000 1.339 233 G CA -0.384 44.700 45.100 -0.027 0.000 0.803 233 G HN 1.013 nan 8.290 nan 0.000 0.482 234 M N -1.432 118.140 119.600 -0.046 0.000 3.079 234 M HA 0.937 5.418 4.480 0.000 0.000 0.277 234 M C -0.480 175.765 176.300 -0.092 0.000 1.317 234 M CA -0.938 54.331 55.300 -0.052 0.000 0.793 234 M CB 1.551 34.128 32.600 -0.038 0.000 1.690 234 M HN 1.573 nan 8.290 nan 0.000 0.451 235 A N 0.436 123.197 122.820 -0.098 0.000 2.479 235 A HA 0.971 5.292 4.320 0.000 0.000 0.296 235 A C -1.400 176.124 177.584 -0.100 0.000 1.121 235 A CA -0.796 51.136 52.037 -0.175 0.000 0.743 235 A CB 1.475 20.316 19.000 -0.265 0.000 1.323 235 A HN 0.831 nan 8.150 nan 0.000 0.415 236 I N 1.425 121.932 120.570 -0.106 0.000 2.497 236 I HA 0.305 4.475 4.170 0.000 0.000 0.284 236 I C -0.223 175.895 176.117 0.001 0.000 1.060 236 I CA -0.350 60.928 61.300 -0.037 0.000 1.071 236 I CB 1.758 39.736 38.000 -0.037 0.000 1.216 236 I HN 0.636 nan 8.210 nan 0.000 0.442 237 R N 5.280 125.804 120.500 0.039 0.000 2.308 237 R HA 0.592 4.932 4.340 0.000 0.000 0.305 237 R C -0.527 175.802 176.300 0.049 0.000 1.053 237 R CA -0.467 55.676 56.100 0.072 0.000 0.957 237 R CB 1.748 32.096 30.300 0.080 0.000 1.022 237 R HN 0.489 nan 8.270 nan 0.000 0.461 238 V N 0.057 120.002 119.914 0.053 0.000 3.001 238 V HA 0.488 4.608 4.120 0.000 0.000 0.314 238 V C -2.304 173.812 176.094 0.037 0.000 1.099 238 V CA -2.361 59.963 62.300 0.040 0.000 0.989 238 V CB 2.146 33.992 31.823 0.039 0.000 1.040 238 V HN 0.651 nan 8.190 nan 0.000 0.434 239 P HA 0.137 nan 4.420 nan 0.000 0.249 239 P C 0.157 177.470 177.300 0.020 0.000 1.686 239 P CA 0.319 63.433 63.100 0.023 0.000 0.873 239 P CB -1.007 30.704 31.700 0.018 0.000 1.828 240 T N -2.549 112.020 114.554 0.024 0.000 2.859 240 T HA 0.375 4.725 4.350 0.000 0.000 0.281 240 T C -1.655 173.049 174.700 0.007 0.000 1.005 240 T CA -2.309 59.803 62.100 0.020 0.000 1.025 240 T CB 1.912 70.802 68.868 0.037 0.000 0.977 240 T HN -0.140 nan 8.240 nan 0.000 0.458 241 P HA -0.004 nan 4.420 nan 0.000 0.216 241 P C 0.057 177.339 177.300 -0.030 0.000 1.153 241 P CA 1.275 64.362 63.100 -0.023 0.000 0.848 241 P CB 0.123 31.800 31.700 -0.039 0.000 0.787 242 D N -2.723 117.661 120.400 -0.027 0.000 2.599 242 D HA 0.394 5.034 4.640 0.000 0.000 0.252 242 D C -1.546 174.755 176.300 0.001 0.000 1.232 242 D CA -0.585 53.400 54.000 -0.024 0.000 0.819 242 D CB 1.586 42.356 40.800 -0.051 0.000 1.401 242 D HN -0.206 nan 8.370 nan 0.000 0.429 243 V N 0.490 120.399 119.914 -0.009 0.000 3.322 243 V HA 0.006 4.126 4.120 0.000 0.000 0.477 243 V C -0.391 175.680 176.094 -0.038 0.000 0.682 243 V CA 0.299 62.601 62.300 0.003 0.000 2.020 243 V CB -1.147 30.744 31.823 0.113 0.000 2.473 243 V HN 0.635 nan 8.190 nan 0.000 0.500 244 S N 2.764 118.284 115.700 -0.301 0.000 2.751 244 S HA 0.971 5.441 4.470 0.000 0.000 0.310 244 S C -0.396 174.044 174.600 -0.265 0.000 1.128 244 S CA -0.528 57.472 58.200 -0.334 0.000 0.931 244 S CB 2.457 65.340 63.200 -0.529 0.000 1.177 244 S HN 1.241 nan 8.310 nan 0.000 0.530 245 V N 0.743 120.577 119.914 -0.134 0.000 2.841 245 V HA 0.582 4.702 4.120 0.000 0.000 0.310 245 V C -0.867 175.234 176.094 0.012 0.000 1.090 245 V CA -0.797 61.390 62.300 -0.189 0.000 0.930 245 V CB 1.630 33.073 31.823 -0.634 0.000 1.014 245 V HN 0.588 nan 8.190 nan 0.000 0.425 246 V N 2.540 122.472 119.914 0.030 0.000 2.427 246 V HA 0.450 4.571 4.120 0.000 0.000 0.286 246 V C -0.516 175.519 176.094 -0.098 0.000 1.034 246 V CA -0.085 62.215 62.300 0.001 0.000 0.893 246 V CB 1.708 33.527 31.823 -0.007 0.000 0.982 246 V HN 1.004 nan 8.190 nan 0.000 0.452 247 D N 5.149 125.492 120.400 -0.095 0.000 2.464 247 D HA 0.258 4.899 4.640 0.000 0.000 0.243 247 D C -1.035 175.220 176.300 -0.075 0.000 1.104 247 D CA -0.400 53.536 54.000 -0.106 0.000 0.883 247 D CB 1.534 42.265 40.800 -0.115 0.000 1.050 247 D HN 0.340 nan 8.370 nan 0.000 0.524 248 L N 4.212 125.401 121.223 -0.057 0.000 2.265 248 L HA 0.441 4.782 4.340 0.000 0.000 0.289 248 L C -0.241 176.591 176.870 -0.064 0.000 1.033 248 L CA -0.236 54.579 54.840 -0.043 0.000 0.814 248 L CB 1.360 43.409 42.059 -0.016 0.000 1.203 248 L HN 0.287 nan 8.230 nan 0.000 0.423 249 T N 2.338 116.846 114.554 -0.077 0.000 2.756 249 T HA 0.680 5.030 4.350 0.000 0.000 0.290 249 T C -0.117 174.547 174.700 -0.061 0.000 0.985 249 T CA -0.521 61.490 62.100 -0.147 0.000 0.955 249 T CB 0.327 69.090 68.868 -0.175 0.000 0.930 249 T HN 0.817 nan 8.240 nan 0.000 0.451 250 C N 1.711 120.977 119.300 -0.057 0.000 3.171 250 C HA 0.846 5.306 4.460 0.000 0.000 0.308 250 C C -0.643 174.470 174.990 0.205 0.000 1.334 250 C CA -1.316 57.756 59.018 0.089 0.000 1.473 250 C CB 1.182 28.957 27.740 0.058 0.000 1.866 250 C HN 1.139 nan 8.230 nan 0.000 0.465 251 K N 1.231 121.780 120.400 0.249 0.000 2.185 251 K HA 0.740 5.061 4.320 0.000 0.000 0.269 251 K C -1.105 175.573 176.600 0.130 0.000 0.987 251 K CA -0.470 55.962 56.287 0.243 0.000 0.865 251 K CB 0.726 33.315 32.500 0.149 0.000 1.090 251 K HN 0.780 nan 8.250 nan 0.000 0.450 252 L N 3.442 124.730 121.223 0.109 0.000 2.343 252 L HA 0.386 4.726 4.340 0.000 0.000 0.275 252 L C 1.194 178.112 176.870 0.080 0.000 1.056 252 L CA -0.584 54.312 54.840 0.093 0.000 0.804 252 L CB 1.635 43.736 42.059 0.069 0.000 1.203 252 L HN 0.861 nan 8.230 nan 0.000 0.440 253 A N 1.797 124.670 122.820 0.089 0.000 1.929 253 A HA 0.044 4.364 4.320 0.000 0.000 0.216 253 A C 0.797 178.424 177.584 0.072 0.000 1.176 253 A CA 1.070 53.148 52.037 0.067 0.000 0.628 253 A CB -0.002 19.034 19.000 0.060 0.000 0.816 253 A HN 0.580 nan 8.150 nan 0.000 0.444 254 K N 0.495 120.962 120.400 0.111 0.000 2.207 254 K HA 0.409 4.730 4.320 0.000 0.000 0.255 254 K C -2.992 173.660 176.600 0.086 0.000 0.941 254 K CA -2.569 53.787 56.287 0.115 0.000 0.825 254 K CB 1.444 34.049 32.500 0.176 0.000 1.119 254 K HN 0.119 nan 8.250 nan 0.000 0.430 255 P HA 0.187 nan 4.420 nan 0.000 0.269 255 P C -1.106 176.143 177.300 -0.086 0.000 1.209 255 P CA -0.251 62.840 63.100 -0.014 0.000 0.776 255 P CB 0.853 32.554 31.700 0.002 0.000 0.876 256 A N 1.569 124.272 122.820 -0.195 0.000 2.577 256 A HA 0.533 4.854 4.320 0.000 0.000 0.297 256 A C -0.188 177.245 177.584 -0.253 0.000 1.060 256 A CA -0.528 51.295 52.037 -0.356 0.000 0.697 256 A CB 0.749 19.103 19.000 -1.077 0.000 1.281 256 A HN 0.578 nan 8.150 nan 0.000 0.402 257 S N 1.685 117.286 115.700 -0.165 0.000 2.672 257 S HA 0.556 5.026 4.470 0.000 0.000 0.276 257 S C 1.049 175.606 174.600 -0.070 0.000 1.207 257 S CA -0.662 57.486 58.200 -0.087 0.000 1.002 257 S CB 0.472 63.650 63.200 -0.036 0.000 0.998 257 S HN 0.596 nan 8.310 nan 0.000 0.542 258 I N 0.901 121.457 120.570 -0.022 0.000 2.264 258 I HA -0.129 4.041 4.170 0.000 0.000 0.248 258 I C 2.629 178.814 176.117 0.114 0.000 1.111 258 I CA 1.706 63.031 61.300 0.042 0.000 1.382 258 I CB -1.560 36.446 38.000 0.010 0.000 1.060 258 I HN 0.879 nan 8.210 nan 0.000 0.418 259 E N 1.429 121.672 120.200 0.071 0.000 2.110 259 E HA -0.214 4.136 4.350 0.000 0.000 0.193 259 E C 2.027 178.736 176.600 0.181 0.000 0.988 259 E CA 1.534 58.006 56.400 0.120 0.000 0.804 259 E CB -0.067 29.670 29.700 0.061 0.000 0.745 259 E HN 0.528 nan 8.360 nan 0.000 0.458 260 E N -0.213 120.052 120.200 0.108 0.000 2.107 260 E HA -0.086 4.264 4.350 0.000 0.000 0.191 260 E C 2.275 179.005 176.600 0.217 0.000 0.982 260 E CA 0.974 57.459 56.400 0.142 0.000 0.809 260 E CB -0.121 29.636 29.700 0.096 0.000 0.756 260 E HN 0.351 nan 8.360 nan 0.000 0.459 261 I N 0.632 121.276 120.570 0.122 0.000 2.226 261 I HA -0.283 3.887 4.170 0.000 0.000 0.245 261 I C 2.457 178.682 176.117 0.180 0.000 1.100 261 I CA 1.068 62.473 61.300 0.174 0.000 1.374 261 I CB -0.230 37.818 38.000 0.080 0.000 1.057 261 I HN 0.126 nan 8.210 nan 0.000 0.413 262 Y N 1.765 122.177 120.300 0.187 0.000 2.145 262 Y HA -0.302 4.248 4.550 0.000 0.000 0.286 262 Y C 2.664 178.568 175.900 0.006 0.000 1.145 262 Y CA 1.628 59.855 58.100 0.212 0.000 1.148 262 Y CB -0.237 38.348 38.460 0.208 0.000 0.981 262 Y HN 0.139 nan 8.280 nan 0.000 0.507 263 Q N 0.236 120.030 119.800 -0.009 0.000 2.124 263 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 263 Q C 2.547 178.436 176.000 -0.185 0.000 0.977 263 Q CA 1.403 57.118 55.803 -0.147 0.000 0.850 263 Q CB -0.865 27.883 28.738 0.017 0.000 0.901 263 Q HN 0.640 nan 8.270 nan 0.000 0.429 264 A N 0.299 123.071 122.820 -0.080 0.000 1.858 264 A HA -0.130 4.190 4.320 0.000 0.000 0.216 264 A C 2.454 179.915 177.584 -0.204 0.000 1.190 264 A CA 1.631 53.599 52.037 -0.114 0.000 0.617 264 A CB -0.779 18.193 19.000 -0.046 0.000 0.827 264 A HN 0.206 nan 8.150 nan 0.000 0.443 265 V N 0.395 120.146 119.914 -0.271 0.000 2.332 265 V HA -0.291 3.829 4.120 0.000 0.000 0.248 265 V C 2.563 178.450 176.094 -0.346 0.000 1.055 265 V CA 2.444 64.553 62.300 -0.318 0.000 1.038 265 V CB -0.682 30.873 31.823 -0.447 0.000 0.651 265 V HN 0.702 nan 8.190 nan 0.000 0.450 266 K N -0.259 119.779 120.400 -0.603 0.000 2.063 266 K HA -0.231 4.090 4.320 0.000 0.000 0.208 266 K C 2.165 178.552 176.600 -0.357 0.000 1.048 266 K CA 1.665 57.453 56.287 -0.831 0.000 0.928 266 K CB -0.062 31.783 32.500 -1.090 0.000 0.713 266 K HN 0.435 nan 8.250 nan 0.000 0.442 267 E N 0.519 120.566 120.200 -0.255 0.000 2.017 267 E HA -0.182 4.168 4.350 0.000 0.000 0.193 267 E C 2.057 178.602 176.600 -0.093 0.000 0.997 267 E CA 1.385 57.702 56.400 -0.139 0.000 0.804 267 E CB -0.618 29.010 29.700 -0.120 0.000 0.757 267 E HN 0.437 nan 8.360 nan 0.000 0.448 268 A N 1.160 123.917 122.820 -0.105 0.000 1.940 268 A HA -0.219 4.101 4.320 0.000 0.000 0.219 268 A C 2.450 180.024 177.584 -0.018 0.000 1.176 268 A CA 2.251 54.248 52.037 -0.066 0.000 0.631 268 A CB -0.755 18.194 19.000 -0.086 0.000 0.814 268 A HN 0.266 nan 8.150 nan 0.000 0.446 269 S N -0.146 115.552 115.700 -0.003 0.000 2.382 269 S HA -0.169 4.301 4.470 0.000 0.000 0.228 269 S C 1.581 176.259 174.600 0.129 0.000 1.027 269 S CA 1.677 59.937 58.200 0.100 0.000 0.991 269 S CB -0.599 62.744 63.200 0.238 0.000 0.823 269 S HN 0.769 nan 8.310 nan 0.000 0.469 270 N N -0.284 118.470 118.700 0.091 0.000 2.398 270 N HA 0.198 4.938 4.740 0.000 0.000 0.188 270 N C 0.930 176.469 175.510 0.047 0.000 1.122 270 N CA 0.238 53.340 53.050 0.087 0.000 0.866 270 N CB 0.383 38.910 38.487 0.068 0.000 0.970 270 N HN 0.434 nan 8.380 nan 0.000 0.462 271 G N 1.269 110.086 108.800 0.027 0.000 2.844 271 G HA2 0.091 4.052 3.960 0.000 0.000 0.204 271 G HA3 0.091 4.052 3.960 0.000 0.000 0.204 271 G C -1.494 173.413 174.900 0.011 0.000 1.815 271 G CA -0.073 45.034 45.100 0.012 0.000 0.739 271 G HN -0.051 nan 8.290 nan 0.000 0.807 272 P HA 0.032 nan 4.420 nan 0.000 0.228 272 P C 0.787 178.085 177.300 -0.003 0.000 1.151 272 P CA 1.110 64.205 63.100 -0.008 0.000 0.770 272 P CB 0.171 31.858 31.700 -0.021 0.000 0.786 273 M N -0.835 118.772 119.600 0.011 0.000 2.785 273 M HA 0.177 4.658 4.480 0.000 0.000 0.374 273 M C 0.407 176.753 176.300 0.078 0.000 1.221 273 M CA -0.423 54.894 55.300 0.029 0.000 0.912 273 M CB 0.770 33.380 32.600 0.017 0.000 1.355 273 M HN -0.204 nan 8.290 nan 0.000 0.513 274 K N 0.631 121.077 120.400 0.076 0.000 2.451 274 K HA 0.225 4.545 4.320 0.000 0.000 0.280 274 K C 1.182 177.856 176.600 0.123 0.000 1.020 274 K CA 1.455 57.813 56.287 0.119 0.000 1.008 274 K CB 0.431 32.979 32.500 0.080 0.000 0.917 274 K HN 0.494 nan 8.250 nan 0.000 0.478 275 G N 3.611 112.538 108.800 0.212 0.000 2.284 275 G HA2 -0.292 3.668 3.960 0.000 0.000 0.247 275 G HA3 -0.292 3.668 3.960 0.000 0.000 0.247 275 G C 0.762 175.752 174.900 0.149 0.000 1.012 275 G CA 0.508 45.638 45.100 0.049 0.000 0.618 275 G HN 0.627 nan 8.290 nan 0.000 0.521 276 I N -0.363 120.355 120.570 0.247 0.000 2.900 276 I HA 0.350 4.520 4.170 0.000 0.000 0.251 276 I C 1.214 177.504 176.117 0.289 0.000 1.102 276 I CA 0.329 61.763 61.300 0.223 0.000 1.457 276 I CB -0.075 37.979 38.000 0.091 0.000 1.285 276 I HN 0.111 nan 8.210 nan 0.000 0.459 277 M N 1.382 121.089 119.600 0.178 0.000 2.264 277 M HA 0.413 4.894 4.480 0.000 0.000 0.352 277 M C 0.017 176.261 176.300 -0.095 0.000 1.173 277 M CA -0.072 55.259 55.300 0.052 0.000 1.075 277 M CB 0.792 33.401 32.600 0.016 0.000 1.621 277 M HN 0.147 nan 8.290 nan 0.000 0.457 278 G N 2.942 111.539 108.800 -0.338 0.000 3.015 278 G HA2 0.828 4.788 3.960 0.000 0.000 0.281 278 G HA3 0.828 4.788 3.960 0.000 0.000 0.281 278 G C -1.978 172.862 174.900 -0.100 0.000 1.386 278 G CA -0.442 44.254 45.100 -0.674 0.000 0.959 278 G HN 0.678 nan 8.290 nan 0.000 0.522 279 Y N -3.085 117.145 120.300 -0.116 0.000 2.677 279 Y HA 0.818 5.368 4.550 0.000 0.000 0.334 279 Y C -0.634 175.385 175.900 0.198 0.000 1.196 279 Y CA -1.296 56.884 58.100 0.133 0.000 1.059 279 Y CB 1.235 39.781 38.460 0.143 0.000 1.315 279 Y HN 0.700 nan 8.280 nan 0.000 0.455 280 T N 0.716 115.527 114.554 0.428 0.000 2.840 280 T HA 0.454 4.804 4.350 0.000 0.000 0.317 280 T C -0.520 174.364 174.700 0.307 0.000 1.401 280 T CA -0.432 61.852 62.100 0.306 0.000 1.028 280 T CB 1.428 70.435 68.868 0.232 0.000 1.317 280 T HN 0.987 nan 8.240 nan 0.000 0.495 281 S N -0.607 115.208 115.700 0.192 0.000 2.846 281 S HA 0.345 4.815 4.470 0.000 0.000 0.249 281 S C -0.460 174.162 174.600 0.037 0.000 1.028 281 S CA -0.564 57.672 58.200 0.059 0.000 1.043 281 S CB 0.147 63.336 63.200 -0.018 0.000 0.990 281 S HN 0.524 nan 8.310 nan 0.000 0.564 282 D N 2.245 122.680 120.400 0.057 0.000 2.340 282 D HA 0.343 4.983 4.640 0.000 0.000 0.251 282 D C -0.666 175.650 176.300 0.026 0.000 1.080 282 D CA -0.419 53.594 54.000 0.021 0.000 0.971 282 D CB 0.701 41.498 40.800 -0.005 0.000 1.137 282 D HN 0.037 nan 8.370 nan 0.000 0.475 283 D N 1.005 121.407 120.400 0.004 0.000 2.713 283 D HA 0.093 4.734 4.640 0.000 0.000 0.229 283 D C 0.247 176.539 176.300 -0.013 0.000 1.136 283 D CA -0.122 53.887 54.000 0.015 0.000 1.010 283 D CB -0.187 40.615 40.800 0.004 0.000 1.084 283 D HN 0.100 nan 8.370 nan 0.000 0.495 284 V N -0.854 119.051 119.914 -0.015 0.000 3.133 284 V HA 0.577 4.697 4.120 0.000 0.000 0.305 284 V C 0.624 176.629 176.094 -0.148 0.000 1.084 284 V CA -0.658 61.551 62.300 -0.151 0.000 1.089 284 V CB 1.348 33.020 31.823 -0.250 0.000 1.073 284 V HN 0.123 nan 8.190 nan 0.000 0.477 285 V N -0.740 118.984 119.914 -0.316 0.000 3.158 285 V HA 0.602 4.722 4.120 0.000 0.000 0.311 285 V C 1.092 176.858 176.094 -0.546 0.000 1.181 285 V CA 0.144 62.270 62.300 -0.290 0.000 1.054 285 V CB 0.704 32.461 31.823 -0.111 0.000 1.085 285 V HN 0.905 nan 8.190 nan 0.000 0.446 286 S N 1.440 116.900 115.700 -0.401 0.000 2.414 286 S HA -0.293 4.177 4.470 0.000 0.000 0.238 286 S C 2.003 176.508 174.600 -0.159 0.000 1.055 286 S CA 3.208 61.272 58.200 -0.227 0.000 1.174 286 S CB -0.813 62.421 63.200 0.056 0.000 1.087 286 S HN 1.373 nan 8.310 nan 0.000 0.428 287 T N 0.512 114.984 114.554 -0.136 0.000 2.822 287 T HA -0.174 4.176 4.350 0.000 0.000 0.270 287 T C 1.081 175.660 174.700 -0.202 0.000 1.064 287 T CA 1.633 63.657 62.100 -0.126 0.000 1.131 287 T CB -0.636 68.168 68.868 -0.106 0.000 0.858 287 T HN 0.265 nan 8.240 nan 0.000 0.483 288 D N 0.575 120.758 120.400 -0.363 0.000 2.351 288 D HA 0.011 4.651 4.640 0.000 0.000 0.216 288 D C 0.807 176.698 176.300 -0.683 0.000 0.968 288 D CA 0.693 54.365 54.000 -0.546 0.000 0.899 288 D CB -0.282 40.068 40.800 -0.749 0.000 0.907 288 D HN 0.523 nan 8.370 nan 0.000 0.514 289 F N 0.204 120.043 119.950 -0.186 0.000 2.678 289 F HA 0.282 4.809 4.527 0.000 0.000 0.305 289 F C 1.013 176.802 175.800 -0.019 0.000 1.090 289 F CA -0.568 57.379 58.000 -0.088 0.000 1.272 289 F CB 0.119 39.066 39.000 -0.088 0.000 1.060 289 F HN -0.232 nan 8.300 nan 0.000 0.576 290 I N 0.968 121.573 120.570 0.058 0.000 2.664 290 I HA 0.139 4.309 4.170 0.000 0.000 0.284 290 I C 1.387 177.555 176.117 0.085 0.000 1.154 290 I CA 0.944 62.279 61.300 0.058 0.000 1.402 290 I CB -0.192 37.796 38.000 -0.020 0.000 1.395 290 I HN 0.493 nan 8.210 nan 0.000 0.545 291 G N 4.113 113.007 108.800 0.158 0.000 2.194 291 G HA2 -0.271 3.689 3.960 0.000 0.000 0.236 291 G HA3 -0.271 3.689 3.960 0.000 0.000 0.236 291 G C 0.466 175.435 174.900 0.114 0.000 0.987 291 G CA -0.106 45.082 45.100 0.147 0.000 0.635 291 G HN 0.660 nan 8.290 nan 0.000 0.520 292 C N 1.870 121.267 119.300 0.160 0.000 2.634 292 C HA 0.506 4.967 4.460 0.000 0.000 0.418 292 C C 1.979 177.057 174.990 0.146 0.000 1.373 292 C CA 0.811 59.944 59.018 0.191 0.000 1.756 292 C CB -0.006 27.964 27.740 0.382 0.000 2.589 292 C HN 0.498 nan 8.230 nan 0.000 0.602 293 K N 3.444 123.862 120.400 0.030 0.000 2.400 293 K HA 0.038 4.358 4.320 0.000 0.000 0.194 293 K C -0.066 176.533 176.600 -0.002 0.000 1.033 293 K CA 0.327 56.600 56.287 -0.023 0.000 1.021 293 K CB 0.057 32.487 32.500 -0.116 0.000 0.808 293 K HN 0.687 nan 8.250 nan 0.000 0.505 294 Y N 0.995 121.353 120.300 0.098 0.000 2.511 294 Y HA -0.111 4.440 4.550 0.000 0.000 0.347 294 Y C 1.797 177.760 175.900 0.104 0.000 1.257 294 Y CA 0.358 58.512 58.100 0.091 0.000 1.469 294 Y CB 0.734 39.256 38.460 0.104 0.000 1.353 294 Y HN -0.099 nan 8.280 nan 0.000 0.617 295 S N -0.357 115.509 115.700 0.277 0.000 2.458 295 S HA 0.019 4.490 4.470 0.000 0.000 0.223 295 S C 0.264 174.957 174.600 0.154 0.000 1.019 295 S CA 0.622 58.929 58.200 0.179 0.000 0.937 295 S CB 0.114 63.376 63.200 0.104 0.000 0.788 295 S HN 0.486 nan 8.310 nan 0.000 0.511 296 S N 0.213 116.006 115.700 0.156 0.000 2.562 296 S HA 0.604 5.074 4.470 0.000 0.000 0.274 296 S C -1.921 172.716 174.600 0.061 0.000 1.160 296 S CA -0.680 57.578 58.200 0.097 0.000 0.933 296 S CB 0.534 63.752 63.200 0.030 0.000 1.100 296 S HN 0.095 nan 8.310 nan 0.000 0.468 297 I N 4.927 125.534 120.570 0.062 0.000 2.411 297 I HA 0.427 4.597 4.170 0.000 0.000 0.284 297 I C -0.490 175.754 176.117 0.211 0.000 1.012 297 I CA -0.381 60.942 61.300 0.039 0.000 1.119 297 I CB 1.157 39.103 38.000 -0.091 0.000 1.261 297 I HN 0.589 nan 8.210 nan 0.000 0.448 298 F N 5.752 125.755 119.950 0.088 0.000 2.543 298 F HA 0.124 4.652 4.527 0.000 0.000 0.375 298 F C 0.754 176.696 175.800 0.236 0.000 1.075 298 F CA -0.096 57.989 58.000 0.141 0.000 1.225 298 F CB 0.332 39.432 39.000 0.166 0.000 1.099 298 F HN 0.451 nan 8.300 nan 0.000 0.561 299 D N 6.494 126.819 120.400 -0.125 0.000 2.467 299 D HA 0.086 4.726 4.640 0.000 0.000 0.220 299 D C 0.993 177.084 176.300 -0.350 0.000 1.103 299 D CA -0.142 53.843 54.000 -0.024 0.000 0.886 299 D CB 0.766 41.656 40.800 0.150 0.000 1.025 299 D HN 0.718 nan 8.370 nan 0.000 0.514 300 K N 3.087 123.337 120.400 -0.249 0.000 2.001 300 K HA -0.188 4.133 4.320 0.000 0.000 0.214 300 K C 1.182 177.643 176.600 -0.232 0.000 1.050 300 K CA 1.267 57.370 56.287 -0.307 0.000 0.934 300 K CB 0.203 32.550 32.500 -0.254 0.000 0.718 300 K HN 0.311 nan 8.250 nan 0.000 0.443 301 N N 0.372 118.994 118.700 -0.130 0.000 2.364 301 N HA -0.132 4.609 4.740 0.000 0.000 0.183 301 N C 1.406 176.870 175.510 -0.076 0.000 1.022 301 N CA 1.149 54.146 53.050 -0.087 0.000 0.883 301 N CB -0.174 38.289 38.487 -0.040 0.000 0.965 301 N HN 0.298 nan 8.380 nan 0.000 0.438 302 A N 0.301 123.071 122.820 -0.083 0.000 2.072 302 A HA 0.068 4.388 4.320 0.000 0.000 0.216 302 A C 1.090 178.595 177.584 -0.132 0.000 1.156 302 A CA -0.038 51.953 52.037 -0.077 0.000 0.701 302 A CB -0.186 18.786 19.000 -0.047 0.000 0.816 302 A HN 0.290 nan 8.150 nan 0.000 0.458 303 C N 0.764 119.947 119.300 -0.194 0.000 2.676 303 C HA 0.507 4.967 4.460 0.000 0.000 0.416 303 C C 0.398 175.320 174.990 -0.113 0.000 1.299 303 C CA -0.292 58.623 59.018 -0.173 0.000 2.048 303 C CB -1.030 26.579 27.740 -0.219 0.000 2.713 303 C HN 0.574 nan 8.230 nan 0.000 0.624 304 I N 0.200 120.710 120.570 -0.100 0.000 2.769 304 I HA 0.844 5.014 4.170 0.000 0.000 0.298 304 I C -0.453 175.608 176.117 -0.094 0.000 1.128 304 I CA -0.702 60.546 61.300 -0.086 0.000 1.031 304 I CB 1.888 39.838 38.000 -0.083 0.000 1.235 304 I HN 0.610 nan 8.210 nan 0.000 0.423 305 A N 4.209 126.986 122.820 -0.072 0.000 2.355 305 A HA 0.664 4.984 4.320 0.000 0.000 0.317 305 A C -0.008 177.554 177.584 -0.037 0.000 1.094 305 A CA -0.602 51.394 52.037 -0.068 0.000 0.764 305 A CB 1.756 20.728 19.000 -0.047 0.000 1.230 305 A HN 0.914 nan 8.150 nan 0.000 0.448 306 L N 1.916 123.130 121.223 -0.014 0.000 2.127 306 L HA 0.199 4.540 4.340 0.000 0.000 0.203 306 L C 0.592 177.499 176.870 0.062 0.000 1.080 306 L CA 2.245 57.118 54.840 0.055 0.000 0.768 306 L CB -0.417 41.753 42.059 0.185 0.000 0.924 306 L HN 0.975 nan 8.230 nan 0.000 0.444 307 N N -3.160 115.585 118.700 0.074 0.000 3.344 307 N HA 0.154 4.894 4.740 0.000 0.000 0.296 307 N C -0.221 175.307 175.510 0.031 0.000 1.571 307 N CA -0.017 53.064 53.050 0.051 0.000 0.844 307 N CB -0.260 38.265 38.487 0.063 0.000 1.718 307 N HN -0.056 nan 8.380 nan 0.000 0.589 308 D N -1.743 118.666 120.400 0.014 0.000 2.378 308 D HA -0.002 4.638 4.640 0.000 0.000 0.227 308 D C 0.567 176.860 176.300 -0.012 0.000 1.012 308 D CA 1.007 54.998 54.000 -0.015 0.000 0.905 308 D CB -0.282 40.507 40.800 -0.019 0.000 0.895 308 D HN 0.488 nan 8.370 nan 0.000 0.532 309 S N -2.024 113.701 115.700 0.042 0.000 2.733 309 S HA 0.238 4.708 4.470 0.000 0.000 0.247 309 S C -0.164 174.543 174.600 0.177 0.000 1.043 309 S CA -0.863 57.377 58.200 0.066 0.000 1.066 309 S CB -0.175 63.055 63.200 0.050 0.000 1.045 309 S HN 0.106 nan 8.310 nan 0.000 0.586 310 F N 2.522 122.453 119.950 -0.032 0.000 2.577 310 F HA 0.725 5.252 4.527 0.000 0.000 0.344 310 F C -0.980 174.805 175.800 -0.024 0.000 1.145 310 F CA -1.418 56.568 58.000 -0.023 0.000 0.996 310 F CB 1.576 40.566 39.000 -0.018 0.000 1.248 310 F HN -0.025 nan 8.300 nan 0.000 0.447 311 V N 4.443 124.225 119.914 -0.221 0.000 3.074 311 V HA 0.551 4.671 4.120 0.000 0.000 0.314 311 V C -0.908 175.004 176.094 -0.303 0.000 1.117 311 V CA -1.267 60.892 62.300 -0.234 0.000 1.014 311 V CB 2.441 34.206 31.823 -0.097 0.000 1.057 311 V HN 0.539 nan 8.190 nan 0.000 0.438 312 K N 2.301 122.573 120.400 -0.214 0.000 2.535 312 K HA 0.644 4.964 4.320 0.000 0.000 0.253 312 K C -1.718 174.833 176.600 -0.082 0.000 0.953 312 K CA -0.504 55.678 56.287 -0.175 0.000 0.863 312 K CB 1.107 33.489 32.500 -0.196 0.000 1.111 312 K HN 0.641 nan 8.250 nan 0.000 0.431 313 L N 5.156 126.368 121.223 -0.017 0.000 2.309 313 L HA 0.516 4.856 4.340 0.000 0.000 0.282 313 L C -0.227 176.649 176.870 0.010 0.000 1.036 313 L CA -1.186 53.711 54.840 0.095 0.000 0.806 313 L CB 1.348 43.579 42.059 0.286 0.000 1.220 313 L HN 0.489 nan 8.230 nan 0.000 0.429 314 I N 2.082 122.607 120.570 -0.074 0.000 2.406 314 I HA 0.347 4.517 4.170 0.000 0.000 0.290 314 I C -0.115 175.915 176.117 -0.146 0.000 0.999 314 I CA -0.035 61.153 61.300 -0.187 0.000 1.124 314 I CB 1.625 39.454 38.000 -0.285 0.000 1.289 314 I HN 0.522 nan 8.210 nan 0.000 0.441 315 S N 6.136 121.745 115.700 -0.152 0.000 2.614 315 S HA 0.582 5.052 4.470 0.000 0.000 0.288 315 S C -1.278 173.257 174.600 -0.108 0.000 1.137 315 S CA -0.507 57.673 58.200 -0.033 0.000 0.992 315 S CB 0.762 64.031 63.200 0.114 0.000 1.026 315 S HN 0.397 nan 8.310 nan 0.000 0.486 316 W N 3.862 125.101 121.300 -0.102 0.000 2.283 316 W HA 0.628 5.288 4.660 0.000 0.000 0.341 316 W C -0.430 176.075 176.519 -0.023 0.000 1.206 316 W CA -0.297 56.922 57.345 -0.210 0.000 1.294 316 W CB 0.617 29.567 29.460 -0.851 0.000 1.154 316 W HN 0.667 nan 8.180 nan 0.000 0.613 317 Y N -0.749 119.612 120.300 0.101 0.000 2.376 317 Y HA 0.221 4.771 4.550 0.000 0.000 0.321 317 Y C -1.114 174.882 175.900 0.160 0.000 1.189 317 Y CA -2.085 56.078 58.100 0.105 0.000 1.069 317 Y CB 0.381 38.904 38.460 0.104 0.000 1.292 317 Y HN 0.363 nan 8.280 nan 0.000 0.430 318 D N 4.456 124.990 120.400 0.223 0.000 2.359 318 D HA 0.006 4.646 4.640 0.000 0.000 0.250 318 D C 0.798 177.208 176.300 0.183 0.000 1.264 318 D CA 0.276 54.373 54.000 0.162 0.000 0.911 318 D CB 0.542 41.471 40.800 0.216 0.000 1.056 318 D HN 0.842 nan 8.370 nan 0.000 0.499 319 N N 3.446 122.173 118.700 0.044 0.000 2.334 319 N HA -0.207 4.533 4.740 0.000 0.000 0.187 319 N C 0.716 176.326 175.510 0.167 0.000 1.016 319 N CA 1.022 54.160 53.050 0.146 0.000 0.879 319 N CB 0.138 38.599 38.487 -0.044 0.000 0.965 319 N HN 0.583 nan 8.380 nan 0.000 0.438 320 E N 0.641 120.937 120.200 0.161 0.000 2.094 320 E HA 0.087 4.437 4.350 0.000 0.000 0.193 320 E C 1.941 178.632 176.600 0.151 0.000 0.950 320 E CA 0.441 56.942 56.400 0.168 0.000 0.842 320 E CB 0.026 29.860 29.700 0.223 0.000 0.816 320 E HN 0.252 nan 8.360 nan 0.000 0.465 321 S N 1.001 116.789 115.700 0.147 0.000 2.356 321 S HA -0.116 4.354 4.470 0.000 0.000 0.223 321 S C 2.042 176.702 174.600 0.100 0.000 1.032 321 S CA 1.198 59.444 58.200 0.077 0.000 1.005 321 S CB -0.608 62.657 63.200 0.108 0.000 0.867 321 S HN 0.429 nan 8.310 nan 0.000 0.449 322 G N 0.324 109.225 108.800 0.170 0.000 2.480 322 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 322 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 322 G C 1.280 176.269 174.900 0.147 0.000 1.200 322 G CA 1.027 46.229 45.100 0.169 0.000 0.782 322 G HN 0.507 nan 8.290 nan 0.000 0.554 323 Y N 2.022 122.373 120.300 0.086 0.000 2.128 323 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 323 Y C 3.196 179.110 175.900 0.024 0.000 1.154 323 Y CA 1.956 60.089 58.100 0.055 0.000 1.149 323 Y CB -0.280 38.220 38.460 0.066 0.000 0.976 323 Y HN 0.233 nan 8.280 nan 0.000 0.505 324 S N 0.304 116.038 115.700 0.058 0.000 2.382 324 S HA -0.183 4.287 4.470 0.000 0.000 0.228 324 S C 1.746 176.286 174.600 -0.099 0.000 1.027 324 S CA 1.262 59.438 58.200 -0.041 0.000 0.991 324 S CB -0.356 62.843 63.200 -0.002 0.000 0.823 324 S HN 0.568 nan 8.310 nan 0.000 0.469 325 N N 0.799 119.458 118.700 -0.068 0.000 2.270 325 N HA 0.028 4.768 4.740 0.000 0.000 0.181 325 N C 1.669 177.119 175.510 -0.100 0.000 1.016 325 N CA 0.547 53.554 53.050 -0.073 0.000 0.870 325 N CB -0.045 38.411 38.487 -0.051 0.000 0.979 325 N HN 0.195 nan 8.380 nan 0.000 0.431 326 R N 1.246 121.666 120.500 -0.133 0.000 2.115 326 R HA 0.023 4.364 4.340 0.000 0.000 0.230 326 R C 2.178 178.357 176.300 -0.202 0.000 1.111 326 R CA 0.254 56.261 56.100 -0.155 0.000 0.976 326 R CB -0.953 29.248 30.300 -0.166 0.000 0.870 326 R HN 0.297 nan 8.270 nan 0.000 0.445 327 L N 0.398 121.452 121.223 -0.281 0.000 2.093 327 L HA -0.116 4.224 4.340 0.000 0.000 0.208 327 L C 2.058 178.843 176.870 -0.142 0.000 1.085 327 L CA 0.877 55.569 54.840 -0.246 0.000 0.755 327 L CB -0.056 41.834 42.059 -0.281 0.000 0.904 327 L HN -0.115 nan 8.230 nan 0.000 0.435 328 V N -0.147 119.699 119.914 -0.114 0.000 2.307 328 V HA -0.277 3.843 4.120 0.000 0.000 0.245 328 V C 2.118 178.175 176.094 -0.062 0.000 1.045 328 V CA 1.943 64.197 62.300 -0.076 0.000 1.024 328 V CB -0.617 31.170 31.823 -0.059 0.000 0.651 328 V HN 0.475 nan 8.190 nan 0.000 0.449 329 D N -0.047 120.313 120.400 -0.066 0.000 2.123 329 D HA -0.172 4.468 4.640 0.000 0.000 0.196 329 D C 1.957 178.244 176.300 -0.021 0.000 0.992 329 D CA 1.248 55.223 54.000 -0.042 0.000 0.833 329 D CB -0.291 40.474 40.800 -0.057 0.000 0.954 329 D HN 0.337 nan 8.370 nan 0.000 0.455 330 L N 0.798 121.987 121.223 -0.057 0.000 2.056 330 L HA -0.025 4.315 4.340 0.000 0.000 0.207 330 L C 2.122 178.966 176.870 -0.043 0.000 1.078 330 L CA 1.603 56.417 54.840 -0.043 0.000 0.749 330 L CB -0.760 41.246 42.059 -0.088 0.000 0.901 330 L HN -0.033 nan 8.230 nan 0.000 0.433 331 A N -1.181 121.597 122.820 -0.070 0.000 1.902 331 A HA -0.150 4.170 4.320 0.000 0.000 0.217 331 A C 2.270 179.816 177.584 -0.064 0.000 1.181 331 A CA 1.999 53.986 52.037 -0.084 0.000 0.623 331 A CB -1.095 17.854 19.000 -0.085 0.000 0.818 331 A HN 0.285 nan 8.150 nan 0.000 0.443 332 V N -1.449 118.445 119.914 -0.033 0.000 2.407 332 V HA -0.259 3.861 4.120 0.000 0.000 0.248 332 V C 2.353 178.444 176.094 -0.005 0.000 1.055 332 V CA 2.076 64.365 62.300 -0.019 0.000 1.049 332 V CB -0.939 30.883 31.823 -0.002 0.000 0.662 332 V HN 0.725 nan 8.190 nan 0.000 0.455 333 Y N 0.520 120.765 120.300 -0.090 0.000 2.200 333 Y HA -0.183 4.367 4.550 0.000 0.000 0.290 333 Y C 2.335 178.180 175.900 -0.091 0.000 1.137 333 Y CA 1.619 59.667 58.100 -0.085 0.000 1.163 333 Y CB -0.316 38.079 38.460 -0.108 0.000 0.988 333 Y HN 0.044 nan 8.280 nan 0.000 0.518 334 V N 0.468 120.255 119.914 -0.212 0.000 2.287 334 V HA -0.346 3.774 4.120 0.000 0.000 0.248 334 V C 2.682 178.671 176.094 -0.174 0.000 1.053 334 V CA 1.934 64.061 62.300 -0.288 0.000 1.027 334 V CB -1.576 30.079 31.823 -0.281 0.000 0.646 334 V HN 0.559 nan 8.190 nan 0.000 0.447 335 A N 0.597 123.337 122.820 -0.133 0.000 1.933 335 A HA -0.195 4.125 4.320 0.000 0.000 0.218 335 A C 2.501 180.022 177.584 -0.105 0.000 1.175 335 A CA 2.100 54.083 52.037 -0.091 0.000 0.628 335 A CB -0.705 18.254 19.000 -0.068 0.000 0.814 335 A HN 0.702 nan 8.150 nan 0.000 0.444 336 S N -0.849 114.758 115.700 -0.154 0.000 2.474 336 S HA -0.064 4.406 4.470 0.000 0.000 0.235 336 S C 1.633 176.125 174.600 -0.180 0.000 0.997 336 S CA 0.731 58.840 58.200 -0.152 0.000 0.949 336 S CB -0.240 62.869 63.200 -0.152 0.000 0.766 336 S HN 0.488 nan 8.310 nan 0.000 0.517 337 R N 1.637 122.000 120.500 -0.228 0.000 2.317 337 R HA 0.330 4.670 4.340 0.000 0.000 0.208 337 R C 1.022 177.276 176.300 -0.076 0.000 0.914 337 R CA 0.614 56.614 56.100 -0.166 0.000 1.060 337 R CB -0.573 29.631 30.300 -0.160 0.000 1.015 337 R HN 0.606 nan 8.270 nan 0.000 0.498 338 G N 1.269 110.035 108.800 -0.058 0.000 3.209 338 G HA2 -0.166 3.795 3.960 0.000 0.000 0.686 338 G HA3 -0.166 3.795 3.960 0.000 0.000 0.686 338 G C -0.535 174.361 174.900 -0.007 0.000 1.065 338 G CA -0.815 44.264 45.100 -0.034 0.000 0.812 338 G HN 0.061 nan 8.290 nan 0.000 0.573 339 L N 0.000 121.219 121.223 -0.007 0.000 2.949 339 L HA 0.000 4.340 4.340 0.000 0.000 0.249 339 L CA 0.000 54.844 54.840 0.007 0.000 0.813 339 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502