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 3n8d_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKENICIVFG GKSAEHEVSI LTAQNVLNAI DKDKYHVDII YITNDGDWRK DATA SEQUENCE QNNITAEIKS TDELHLEXXX XXEISQLLKE SSSGQPYDAV FPLLXXXNGE DATA SEQUENCE DGTIQGLFEV LDVPYVGNGV LSAASSMDKL VMKQLFEHRG LPQLPYISFL DATA SEQUENCE RSEYEKYEHN ILKLVNDKLN YPVFVKPANL XXXVGISKCN NEAELKEGIK DATA SEQUENCE EAFQFDRKLV IEQGVNAREI EVAVLGNDYP EATWPGEVVK DVAFXXXXXX DATA SEQUENCE XXXXXXQLKI PADLDEDVQL TLRNMALEAF KETDCSGLVR ADFFVTEDNQ DATA SEQUENCE IYINETNAMP GFTAFSMYPK LWENMGLSYP ELITKLIELA KERHQDKQKN DATA SEQUENCE KYKIDLE 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 0.000 174.683 174.700 -0.028 0.000 1.109 2 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 2 T CB 0.000 68.855 68.868 -0.023 0.000 0.612 3 K N 1.108 121.500 120.400 -0.013 0.000 2.168 3 K HA 0.487 4.812 4.320 0.009 0.000 0.258 3 K C -0.091 176.522 176.600 0.022 0.000 1.010 3 K CA -0.291 55.992 56.287 -0.006 0.000 0.929 3 K CB 0.697 33.232 32.500 0.058 0.000 0.998 3 K HN 0.660 nan 8.250 nan 0.000 0.479 4 E N 1.083 121.311 120.200 0.047 0.000 2.283 4 E HA 0.156 4.511 4.350 0.009 0.000 0.267 4 E C -0.607 176.159 176.600 0.277 0.000 1.045 4 E CA -0.665 55.828 56.400 0.155 0.000 0.884 4 E CB 0.894 30.727 29.700 0.220 0.000 1.106 4 E HN 0.349 nan 8.360 nan 0.000 0.408 5 N N 2.180 121.022 118.700 0.237 0.000 2.446 5 N HA 0.281 5.026 4.740 0.009 0.000 0.265 5 N C -1.003 174.748 175.510 0.402 0.000 0.975 5 N CA -0.334 52.885 53.050 0.282 0.000 0.928 5 N CB 1.089 39.629 38.487 0.087 0.000 1.160 5 N HN 0.282 nan 8.380 nan 0.000 0.495 6 I N 1.159 121.941 120.570 0.354 0.000 2.493 6 I HA 0.327 4.502 4.170 0.009 0.000 0.298 6 I C 0.245 176.372 176.117 0.017 0.000 0.998 6 I CA -0.893 60.489 61.300 0.137 0.000 1.137 6 I CB 1.540 39.516 38.000 -0.041 0.000 1.310 6 I HN 0.392 nan 8.210 nan 0.000 0.445 7 C N 7.207 126.322 119.300 -0.308 0.000 2.322 7 C HA 0.626 5.091 4.460 0.009 0.000 0.324 7 C C -0.292 174.600 174.990 -0.164 0.000 1.249 7 C CA -0.367 58.413 59.018 -0.395 0.000 1.453 7 C CB -0.164 27.009 27.740 -0.945 0.000 2.145 7 C HN 0.514 nan 8.230 nan 0.000 0.466 8 I N 6.523 127.062 120.570 -0.051 0.000 2.342 8 I HA 0.413 4.589 4.170 0.009 0.000 0.291 8 I C 0.167 176.360 176.117 0.126 0.000 1.010 8 I CA 0.092 61.408 61.300 0.026 0.000 1.308 8 I CB 1.425 39.395 38.000 -0.049 0.000 1.400 8 I HN 0.385 nan 8.210 nan 0.000 0.488 9 V N 7.806 127.802 119.914 0.137 0.000 2.448 9 V HA 0.657 4.782 4.120 0.009 0.000 0.295 9 V C -0.363 175.814 176.094 0.138 0.000 1.025 9 V CA -0.574 61.767 62.300 0.068 0.000 0.859 9 V CB 1.058 32.890 31.823 0.015 0.000 0.988 9 V HN 0.616 nan 8.190 nan 0.000 0.431 10 F N 1.760 121.629 119.950 -0.135 0.000 2.745 10 F HA 1.012 5.544 4.527 0.009 0.000 0.316 10 F C 0.479 176.194 175.800 -0.141 0.000 1.155 10 F CA -0.175 57.753 58.000 -0.120 0.000 0.937 10 F CB 1.182 40.124 39.000 -0.096 0.000 1.361 10 F HN 1.051 nan 8.300 nan 0.000 0.472 11 G N 0.245 108.983 108.800 -0.104 0.000 2.848 11 G HA2 0.464 4.430 3.960 0.009 0.000 0.246 11 G HA3 0.464 4.430 3.960 0.009 0.000 0.246 11 G C 0.606 175.320 174.900 -0.310 0.000 1.374 11 G CA 0.710 45.545 45.100 -0.441 0.000 0.982 11 G HN 3.177 nan 8.290 nan 0.000 0.563 12 G N -0.947 107.733 108.800 -0.201 0.000 2.662 12 G HA2 0.309 4.275 3.960 0.009 0.000 0.686 12 G HA3 0.309 4.275 3.960 0.009 0.000 0.686 12 G C -0.362 174.597 174.900 0.099 0.000 1.271 12 G CA 0.437 45.489 45.100 -0.080 0.000 0.816 12 G HN 1.337 nan 8.290 nan 0.000 0.608 13 K N 1.399 121.807 120.400 0.014 0.000 2.111 13 K HA 0.515 4.840 4.320 0.009 0.000 0.249 13 K C 0.101 176.718 176.600 0.028 0.000 1.157 13 K CA 0.180 56.474 56.287 0.011 0.000 1.048 13 K CB 0.288 32.780 32.500 -0.014 0.000 1.498 13 K HN 0.514 nan 8.250 nan 0.000 0.344 14 S N -0.006 115.739 115.700 0.076 0.000 2.638 14 S HA 0.389 4.864 4.470 0.009 0.000 0.274 14 S C 0.424 175.067 174.600 0.072 0.000 1.157 14 S CA -0.779 57.455 58.200 0.057 0.000 0.826 14 S CB 1.656 64.888 63.200 0.054 0.000 1.139 14 S HN 0.490 nan 8.310 nan 0.000 0.474 15 A N 0.288 123.134 122.820 0.044 0.000 2.206 15 A HA 0.110 4.435 4.320 0.009 0.000 0.211 15 A C 0.852 178.480 177.584 0.073 0.000 1.158 15 A CA 0.702 52.767 52.037 0.046 0.000 0.761 15 A CB -0.220 18.791 19.000 0.018 0.000 0.801 15 A HN 0.711 nan 8.150 nan 0.000 0.473 16 E N -1.156 119.092 120.200 0.080 0.000 2.423 16 E HA 0.055 4.411 4.350 0.009 0.000 0.198 16 E C 0.570 177.232 176.600 0.105 0.000 1.038 16 E CA -0.187 56.260 56.400 0.079 0.000 1.011 16 E CB -0.112 29.619 29.700 0.052 0.000 1.118 16 E HN 0.785 nan 8.360 nan 0.000 0.451 17 H N 1.933 121.034 119.070 0.053 0.000 2.321 17 H HA -0.090 4.471 4.556 0.009 0.000 0.300 17 H C 1.861 177.252 175.328 0.104 0.000 1.087 17 H CA 1.728 57.822 56.048 0.078 0.000 1.319 17 H CB 0.571 30.383 29.762 0.083 0.000 1.379 17 H HN 0.012 nan 8.280 nan 0.000 0.501 18 E N -0.106 120.213 120.200 0.197 0.000 2.107 18 E HA -0.087 4.268 4.350 0.009 0.000 0.191 18 E C 2.590 179.227 176.600 0.062 0.000 0.982 18 E CA 0.827 57.312 56.400 0.141 0.000 0.809 18 E CB -0.343 29.453 29.700 0.160 0.000 0.756 18 E HN 0.346 nan 8.360 nan 0.000 0.459 19 V N 1.441 121.392 119.914 0.061 0.000 2.287 19 V HA -0.270 3.855 4.120 0.009 0.000 0.248 19 V C 2.602 178.713 176.094 0.029 0.000 1.053 19 V CA 2.073 64.400 62.300 0.045 0.000 1.027 19 V CB -0.761 31.094 31.823 0.053 0.000 0.646 19 V HN 0.265 nan 8.190 nan 0.000 0.447 20 S N -0.341 115.369 115.700 0.018 0.000 2.370 20 S HA -0.178 4.297 4.470 0.009 0.000 0.226 20 S C 1.903 176.502 174.600 -0.002 0.000 1.033 20 S CA 1.905 60.117 58.200 0.020 0.000 1.011 20 S CB -0.403 62.796 63.200 -0.001 0.000 0.852 20 S HN 0.532 nan 8.310 nan 0.000 0.457 21 I N 0.947 121.501 120.570 -0.028 0.000 2.252 21 I HA -0.122 4.053 4.170 0.009 0.000 0.245 21 I C 2.330 178.342 176.117 -0.176 0.000 1.102 21 I CA 0.729 61.957 61.300 -0.121 0.000 1.385 21 I CB -0.368 37.555 38.000 -0.129 0.000 1.064 21 I HN 0.322 nan 8.210 nan 0.000 0.414 22 L N 0.554 121.732 121.223 -0.074 0.000 2.042 22 L HA -0.219 4.126 4.340 0.009 0.000 0.210 22 L C 2.466 179.303 176.870 -0.054 0.000 1.076 22 L CA 2.188 56.998 54.840 -0.049 0.000 0.749 22 L CB -0.999 41.060 42.059 -0.000 0.000 0.893 22 L HN 0.198 nan 8.230 nan 0.000 0.432 23 T N -0.311 114.224 114.554 -0.033 0.000 2.777 23 T HA -0.098 4.257 4.350 0.009 0.000 0.266 23 T C 1.925 176.577 174.700 -0.078 0.000 1.040 23 T CA 1.183 63.291 62.100 0.013 0.000 1.141 23 T CB -0.551 68.367 68.868 0.083 0.000 0.868 23 T HN 0.507 nan 8.240 nan 0.000 0.444 24 A N 1.418 124.100 122.820 -0.229 0.000 1.902 24 A HA -0.195 4.130 4.320 0.009 0.000 0.217 24 A C 2.315 179.675 177.584 -0.374 0.000 1.181 24 A CA 1.895 53.667 52.037 -0.441 0.000 0.623 24 A CB -0.807 17.564 19.000 -1.050 0.000 0.818 24 A HN 0.552 nan 8.150 nan 0.000 0.443 25 Q N -0.029 119.587 119.800 -0.307 0.000 2.030 25 Q HA -0.241 4.104 4.340 0.009 0.000 0.204 25 Q C 1.994 177.929 176.000 -0.108 0.000 0.986 25 Q CA 2.067 57.751 55.803 -0.199 0.000 0.843 25 Q CB -0.333 28.324 28.738 -0.134 0.000 0.904 25 Q HN 0.831 nan 8.270 nan 0.000 0.420 26 N N -0.767 117.907 118.700 -0.044 0.000 2.069 26 N HA -0.177 4.568 4.740 0.009 0.000 0.191 26 N C 1.883 177.450 175.510 0.095 0.000 1.031 26 N CA 1.429 54.517 53.050 0.064 0.000 0.852 26 N CB 0.021 38.568 38.487 0.100 0.000 1.018 26 N HN 0.075 nan 8.380 nan 0.000 0.423 27 V N 1.679 121.574 119.914 -0.031 0.000 2.307 27 V HA -0.174 3.951 4.120 0.009 0.000 0.245 27 V C 2.243 178.196 176.094 -0.235 0.000 1.045 27 V CA 1.286 63.455 62.300 -0.219 0.000 1.024 27 V CB -0.457 31.151 31.823 -0.358 0.000 0.651 27 V HN 0.298 nan 8.190 nan 0.000 0.449 28 L N 0.329 121.428 121.223 -0.207 0.000 2.079 28 L HA -0.185 4.161 4.340 0.009 0.000 0.210 28 L C 2.161 178.965 176.870 -0.110 0.000 1.081 28 L CA 1.441 56.178 54.840 -0.171 0.000 0.752 28 L CB -0.597 41.354 42.059 -0.180 0.000 0.896 28 L HN 0.392 nan 8.230 nan 0.000 0.433 29 N N -0.545 118.109 118.700 -0.077 0.000 2.515 29 N HA -0.018 4.728 4.740 0.009 0.000 0.185 29 N C 1.276 176.775 175.510 -0.019 0.000 1.109 29 N CA 1.009 54.038 53.050 -0.035 0.000 0.903 29 N CB 0.349 38.829 38.487 -0.011 0.000 0.969 29 N HN 0.321 nan 8.380 nan 0.000 0.450 30 A N -0.167 122.621 122.820 -0.053 0.000 2.138 30 A HA 0.268 4.594 4.320 0.009 0.000 0.203 30 A C 0.863 178.384 177.584 -0.105 0.000 1.286 30 A CA -0.394 51.604 52.037 -0.065 0.000 0.929 30 A CB 0.241 19.172 19.000 -0.115 0.000 0.975 30 A HN 0.212 nan 8.150 nan 0.000 0.480 31 I N 1.730 122.222 120.570 -0.130 0.000 2.752 31 I HA -0.038 4.137 4.170 0.009 0.000 0.289 31 I C -0.370 175.773 176.117 0.043 0.000 1.197 31 I CA -0.035 61.223 61.300 -0.070 0.000 1.432 31 I CB 0.446 38.377 38.000 -0.114 0.000 1.359 31 I HN 0.196 nan 8.210 nan 0.000 0.571 32 D N 7.919 128.398 120.400 0.132 0.000 2.356 32 D HA -0.041 4.604 4.640 0.009 0.000 0.272 32 D C 0.625 177.001 176.300 0.128 0.000 1.337 32 D CA 0.436 54.504 54.000 0.113 0.000 0.970 32 D CB 0.607 41.468 40.800 0.101 0.000 1.092 32 D HN 0.509 nan 8.370 nan 0.000 0.516 33 K N 2.294 122.732 120.400 0.064 0.000 2.525 33 K HA -0.032 4.294 4.320 0.009 0.000 0.192 33 K C 0.692 177.302 176.600 0.015 0.000 1.029 33 K CA 0.143 56.462 56.287 0.053 0.000 1.029 33 K CB 0.553 33.066 32.500 0.021 0.000 0.814 33 K HN 0.355 nan 8.250 nan 0.000 0.503 34 D N 0.938 121.330 120.400 -0.015 0.000 2.194 34 D HA -0.077 4.569 4.640 0.009 0.000 0.204 34 D C 1.496 177.735 176.300 -0.102 0.000 0.964 34 D CA 1.063 55.037 54.000 -0.044 0.000 0.846 34 D CB 0.255 41.029 40.800 -0.043 0.000 0.962 34 D HN 0.107 nan 8.370 nan 0.000 0.490 35 K N -0.656 119.619 120.400 -0.207 0.000 2.137 35 K HA 0.008 4.333 4.320 0.009 0.000 0.202 35 K C 0.098 176.421 176.600 -0.462 0.000 1.052 35 K CA 0.561 56.563 56.287 -0.476 0.000 0.961 35 K CB 0.340 32.246 32.500 -0.989 0.000 0.741 35 K HN 0.192 nan 8.250 nan 0.000 0.452 36 Y N -0.236 120.089 120.300 0.041 0.000 2.409 36 Y HA 0.216 4.772 4.550 0.009 0.000 0.343 36 Y C -0.415 175.543 175.900 0.096 0.000 0.973 36 Y CA -1.191 56.951 58.100 0.071 0.000 1.064 36 Y CB 1.466 39.959 38.460 0.054 0.000 1.207 36 Y HN 0.004 nan 8.280 nan 0.000 0.452 37 H N 2.431 121.620 119.070 0.199 0.000 2.604 37 H HA 0.633 5.195 4.556 0.009 0.000 0.306 37 H C -1.447 173.980 175.328 0.166 0.000 1.075 37 H CA -0.542 55.589 56.048 0.139 0.000 1.357 37 H CB 0.705 30.527 29.762 0.100 0.000 1.426 37 H HN 0.446 nan 8.280 nan 0.000 0.470 38 V N 6.111 126.034 119.914 0.015 0.000 2.409 38 V HA 0.224 4.349 4.120 0.009 0.000 0.291 38 V C -0.445 175.683 176.094 0.056 0.000 1.020 38 V CA -0.903 61.438 62.300 0.069 0.000 0.848 38 V CB 1.417 33.239 31.823 -0.001 0.000 0.990 38 V HN 0.846 nan 8.190 nan 0.000 0.430 39 D N 4.228 124.726 120.400 0.165 0.000 2.272 39 D HA 0.672 5.317 4.640 0.009 0.000 0.247 39 D C -0.183 176.170 176.300 0.088 0.000 0.990 39 D CA -0.182 53.914 54.000 0.160 0.000 0.931 39 D CB 2.777 43.758 40.800 0.301 0.000 1.195 39 D HN 0.629 nan 8.370 nan 0.000 0.477 40 I N -2.418 118.221 120.570 0.115 0.000 2.689 40 I HA 0.593 4.768 4.170 0.009 0.000 0.299 40 I C -1.107 175.101 176.117 0.152 0.000 1.059 40 I CA -0.963 60.435 61.300 0.164 0.000 1.055 40 I CB 2.096 40.254 38.000 0.264 0.000 1.243 40 I HN 0.149 nan 8.210 nan 0.000 0.425 41 I N 5.035 125.662 120.570 0.095 0.000 2.418 41 I HA 0.298 4.474 4.170 0.009 0.000 0.287 41 I C -1.396 174.476 176.117 -0.409 0.000 1.008 41 I CA -0.756 60.507 61.300 -0.061 0.000 1.104 41 I CB 1.904 39.868 38.000 -0.061 0.000 1.264 41 I HN 0.554 nan 8.210 nan 0.000 0.438 42 Y N 7.975 127.888 120.300 -0.645 0.000 2.328 42 Y HA 0.562 5.118 4.550 0.009 0.000 0.337 42 Y C -0.537 174.966 175.900 -0.662 0.000 1.008 42 Y CA -1.096 56.382 58.100 -1.038 0.000 1.129 42 Y CB 0.872 38.893 38.460 -0.731 0.000 1.185 42 Y HN 0.338 nan 8.280 nan 0.000 0.476 43 I N 6.932 126.855 120.570 -1.078 0.000 2.312 43 I HA 0.194 4.369 4.170 0.009 0.000 0.290 43 I C 0.512 176.036 176.117 -0.988 0.000 1.008 43 I CA -0.773 59.946 61.300 -0.969 0.000 1.226 43 I CB 1.141 38.593 38.000 -0.913 0.000 1.371 43 I HN 0.685 nan 8.210 nan 0.000 0.468 44 T N 1.159 115.236 114.554 -0.796 0.000 2.795 44 T HA -0.005 4.350 4.350 0.009 0.000 0.314 44 T C 1.150 175.692 174.700 -0.264 0.000 1.069 44 T CA -0.296 61.469 62.100 -0.559 0.000 1.071 44 T CB 0.765 69.474 68.868 -0.266 0.000 0.988 44 T HN 0.634 nan 8.240 nan 0.000 0.543 45 N N 0.519 119.050 118.700 -0.282 0.000 2.247 45 N HA -0.164 4.581 4.740 0.009 0.000 0.189 45 N C 0.366 175.797 175.510 -0.132 0.000 1.009 45 N CA 1.482 54.366 53.050 -0.277 0.000 0.872 45 N CB -0.115 38.173 38.487 -0.333 0.000 0.980 45 N HN 0.608 nan 8.380 nan 0.000 0.436 46 D N -1.057 119.280 120.400 -0.104 0.000 2.342 46 D HA 0.164 4.810 4.640 0.009 0.000 0.221 46 D C 0.969 177.252 176.300 -0.028 0.000 1.101 46 D CA 0.257 54.224 54.000 -0.054 0.000 0.837 46 D CB 0.119 40.897 40.800 -0.037 0.000 0.938 46 D HN 0.326 nan 8.370 nan 0.000 0.508 47 G N 1.273 110.045 108.800 -0.045 0.000 2.136 47 G HA2 -0.247 3.718 3.960 0.009 0.000 0.242 47 G HA3 -0.247 3.718 3.960 0.009 0.000 0.242 47 G C -0.416 174.572 174.900 0.146 0.000 0.989 47 G CA -0.358 44.763 45.100 0.034 0.000 0.682 47 G HN 0.206 nan 8.290 nan 0.000 0.522 48 D N -0.111 120.318 120.400 0.048 0.000 2.312 48 D HA 0.443 5.089 4.640 0.009 0.000 0.252 48 D C 0.183 176.551 176.300 0.114 0.000 1.150 48 D CA -0.005 54.061 54.000 0.110 0.000 0.870 48 D CB 0.374 41.194 40.800 0.032 0.000 1.153 48 D HN 0.246 nan 8.370 nan 0.000 0.457 49 W N 3.104 124.343 121.300 -0.102 0.000 2.335 49 W HA 0.352 5.016 4.660 0.008 0.000 0.306 49 W C 0.611 177.096 176.519 -0.055 0.000 1.216 49 W CA -0.590 56.695 57.345 -0.100 0.000 1.237 49 W CB 0.652 30.074 29.460 -0.065 0.000 1.243 49 W HN -0.023 nan 8.180 nan 0.000 0.493 50 R N 3.085 123.633 120.500 0.079 0.000 2.575 50 R HA 0.485 4.831 4.340 0.009 0.000 0.293 50 R C -0.750 175.609 176.300 0.098 0.000 0.983 50 R CA -1.249 54.912 56.100 0.102 0.000 0.887 50 R CB 2.868 33.233 30.300 0.109 0.000 1.184 50 R HN 0.360 nan 8.270 nan 0.000 0.445 51 K N 1.854 122.327 120.400 0.122 0.000 2.259 51 K HA 0.273 4.598 4.320 0.009 0.000 0.249 51 K C -1.241 175.432 176.600 0.122 0.000 0.942 51 K CA -0.538 55.826 56.287 0.128 0.000 0.816 51 K CB 2.263 34.853 32.500 0.151 0.000 1.155 51 K HN 0.573 nan 8.250 nan 0.000 0.428 52 Q N 3.035 122.910 119.800 0.126 0.000 2.305 52 Q HA 0.308 4.653 4.340 0.009 0.000 0.271 52 Q C -1.388 174.680 176.000 0.114 0.000 1.046 52 Q CA -0.901 54.967 55.803 0.109 0.000 0.798 52 Q CB 1.382 30.178 28.738 0.097 0.000 1.286 52 Q HN 0.597 nan 8.270 nan 0.000 0.435 53 N N 2.773 121.539 118.700 0.109 0.000 2.524 53 N HA 0.166 4.911 4.740 0.009 0.000 0.283 53 N C -0.576 174.970 175.510 0.059 0.000 1.142 53 N CA -0.114 53.013 53.050 0.128 0.000 0.984 53 N CB 0.742 39.321 38.487 0.153 0.000 1.155 53 N HN 0.818 nan 8.380 nan 0.000 0.467 54 N N 0.771 119.467 118.700 -0.008 0.000 2.648 54 N HA -0.160 4.585 4.740 0.009 0.000 0.265 54 N C -1.119 174.314 175.510 -0.128 0.000 1.100 54 N CA 0.143 53.056 53.050 -0.229 0.000 0.715 54 N CB -0.987 37.398 38.487 -0.171 0.000 0.881 54 N HN 0.421 nan 8.380 nan 0.000 0.548 55 I N 1.144 121.656 120.570 -0.096 0.000 2.533 55 I HA 0.070 4.245 4.170 0.009 0.000 0.284 55 I C 1.965 178.035 176.117 -0.078 0.000 1.109 55 I CA 0.798 62.060 61.300 -0.064 0.000 1.412 55 I CB 0.280 38.248 38.000 -0.053 0.000 1.396 55 I HN 0.629 nan 8.210 nan 0.000 0.543 56 T N 2.145 116.666 114.554 -0.055 0.000 3.176 56 T HA 0.320 4.675 4.350 0.009 0.000 0.259 56 T C 0.793 175.475 174.700 -0.030 0.000 0.978 56 T CA 0.214 62.287 62.100 -0.045 0.000 1.050 56 T CB 0.051 68.896 68.868 -0.039 0.000 1.136 56 T HN 0.530 nan 8.240 nan 0.000 0.465 57 A N 1.703 124.507 122.820 -0.025 0.000 2.366 57 A HA 0.573 4.898 4.320 0.009 0.000 0.249 57 A C 0.212 177.781 177.584 -0.025 0.000 1.084 57 A CA -0.363 51.662 52.037 -0.020 0.000 0.794 57 A CB -0.006 18.986 19.000 -0.014 0.000 1.034 57 A HN 0.558 nan 8.150 nan 0.000 0.491 58 E N 0.473 120.661 120.200 -0.020 0.000 2.414 58 E HA 0.187 4.542 4.350 0.009 0.000 0.263 58 E C -0.546 176.038 176.600 -0.026 0.000 1.000 58 E CA -0.056 56.331 56.400 -0.022 0.000 0.914 58 E CB 0.247 29.940 29.700 -0.012 0.000 0.948 58 E HN 0.351 nan 8.360 nan 0.000 0.444 59 I N 6.125 126.672 120.570 -0.037 0.000 2.308 59 I HA 0.034 4.209 4.170 0.009 0.000 0.293 59 I C 1.046 177.145 176.117 -0.030 0.000 1.078 59 I CA 0.181 61.455 61.300 -0.043 0.000 1.292 59 I CB 0.720 38.675 38.000 -0.075 0.000 1.423 59 I HN 0.711 nan 8.210 nan 0.000 0.493 60 K N 2.993 123.381 120.400 -0.020 0.000 2.167 60 K HA 0.009 4.334 4.320 0.009 0.000 0.203 60 K C 0.785 177.377 176.600 -0.012 0.000 1.052 60 K CA 0.647 56.926 56.287 -0.012 0.000 0.956 60 K CB 0.296 32.792 32.500 -0.008 0.000 0.735 60 K HN 0.474 nan 8.250 nan 0.000 0.451 61 S N -0.860 114.831 115.700 -0.014 0.000 2.541 61 S HA 0.161 4.636 4.470 0.009 0.000 0.280 61 S C 0.689 175.284 174.600 -0.008 0.000 1.112 61 S CA -0.627 57.569 58.200 -0.006 0.000 0.925 61 S CB 1.837 65.039 63.200 0.003 0.000 1.067 61 S HN 0.052 nan 8.310 nan 0.000 0.479 62 T N 3.009 117.565 114.554 0.005 0.000 2.649 62 T HA -0.171 4.185 4.350 0.009 0.000 0.268 62 T C 0.967 175.743 174.700 0.127 0.000 1.036 62 T CA 2.388 64.509 62.100 0.035 0.000 1.157 62 T CB -0.586 68.329 68.868 0.078 0.000 0.861 62 T HN 0.690 nan 8.240 nan 0.000 0.445 63 D N 0.747 121.219 120.400 0.120 0.000 2.158 63 D HA -0.093 4.552 4.640 0.009 0.000 0.197 63 D C 2.141 178.516 176.300 0.125 0.000 0.995 63 D CA 1.027 55.107 54.000 0.134 0.000 0.846 63 D CB -0.301 40.515 40.800 0.026 0.000 0.941 63 D HN 0.608 nan 8.370 nan 0.000 0.456 64 E N -0.097 120.135 120.200 0.053 0.000 2.204 64 E HA -0.076 4.280 4.350 0.009 0.000 0.195 64 E C 1.913 178.514 176.600 0.002 0.000 0.990 64 E CA 0.379 56.792 56.400 0.021 0.000 0.821 64 E CB 0.029 29.725 29.700 -0.006 0.000 0.750 64 E HN 0.327 nan 8.360 nan 0.000 0.477 65 L N 0.545 121.742 121.223 -0.044 0.000 2.567 65 L HA 0.026 4.372 4.340 0.009 0.000 0.225 65 L C 0.684 177.337 176.870 -0.361 0.000 1.119 65 L CA 0.008 54.776 54.840 -0.120 0.000 0.871 65 L CB -0.056 41.862 42.059 -0.235 0.000 1.036 65 L HN 0.136 nan 8.230 nan 0.000 0.459 66 H N 2.321 121.220 119.070 -0.285 0.000 3.198 66 H HA 0.189 4.750 4.556 0.009 0.000 0.255 66 H C 0.175 175.416 175.328 -0.146 0.000 1.729 66 H CA -0.142 55.679 56.048 -0.377 0.000 1.495 66 H CB -0.193 29.512 29.762 -0.094 0.000 1.807 66 H HN 0.188 nan 8.280 nan 0.000 0.554 67 L N 2.272 123.450 121.223 -0.075 0.000 2.485 67 L HA 0.019 4.364 4.340 0.009 0.000 0.275 67 L C 1.043 178.028 176.870 0.191 0.000 1.207 67 L CA 0.443 55.353 54.840 0.117 0.000 0.855 67 L CB 0.616 42.769 42.059 0.157 0.000 1.114 67 L HN 0.456 nan 8.230 nan 0.000 0.485 75 I N 0.872 121.246 120.570 -0.326 0.000 2.151 75 I HA -0.273 3.903 4.170 0.009 0.000 0.243 75 I C 2.898 178.849 176.117 -0.278 0.000 1.080 75 I CA 2.579 63.544 61.300 -0.557 0.000 1.339 75 I CB -0.054 37.278 38.000 -1.114 0.000 1.039 75 I HN 0.687 nan 8.210 nan 0.000 0.409 76 S N 0.107 115.685 115.700 -0.203 0.000 2.370 76 S HA -0.329 4.146 4.470 0.009 0.000 0.226 76 S C 2.106 176.699 174.600 -0.011 0.000 1.033 76 S CA 1.903 60.052 58.200 -0.085 0.000 1.011 76 S CB -0.431 62.725 63.200 -0.074 0.000 0.852 76 S HN 0.557 nan 8.310 nan 0.000 0.457 77 Q N -0.050 119.742 119.800 -0.013 0.000 2.167 77 Q HA 0.022 4.368 4.340 0.009 0.000 0.202 77 Q C 2.167 178.212 176.000 0.075 0.000 0.970 77 Q CA 1.353 57.172 55.803 0.025 0.000 0.855 77 Q CB -0.160 28.587 28.738 0.014 0.000 0.911 77 Q HN 0.668 nan 8.270 nan 0.000 0.438 78 L N -0.236 121.047 121.223 0.099 0.000 2.095 78 L HA -0.133 4.212 4.340 0.009 0.000 0.204 78 L C 2.174 179.202 176.870 0.264 0.000 1.080 78 L CA 0.706 55.657 54.840 0.185 0.000 0.759 78 L CB -0.292 41.909 42.059 0.237 0.000 0.914 78 L HN 0.256 nan 8.230 nan 0.000 0.439 79 L N -0.551 120.819 121.223 0.245 0.000 2.240 79 L HA -0.070 4.275 4.340 0.009 0.000 0.211 79 L C 2.405 179.475 176.870 0.333 0.000 1.106 79 L CA 0.529 55.554 54.840 0.308 0.000 0.793 79 L CB -0.322 41.898 42.059 0.268 0.000 0.927 79 L HN 0.112 nan 8.230 nan 0.000 0.446 80 K N 0.212 120.726 120.400 0.190 0.000 2.366 80 K HA 0.105 4.430 4.320 0.009 0.000 0.198 80 K C 0.257 176.879 176.600 0.036 0.000 1.044 80 K CA 0.485 56.840 56.287 0.113 0.000 0.973 80 K CB 0.206 32.745 32.500 0.065 0.000 0.767 80 K HN 0.299 nan 8.250 nan 0.000 0.475 81 E N -0.098 120.112 120.200 0.016 0.000 2.331 81 E HA 0.173 4.529 4.350 0.009 0.000 0.275 81 E C -1.093 175.332 176.600 -0.291 0.000 0.895 81 E CA -0.390 55.922 56.400 -0.146 0.000 0.753 81 E CB 1.673 31.333 29.700 -0.066 0.000 1.216 81 E HN 0.023 nan 8.360 nan 0.000 0.434 82 S N 1.187 116.524 115.700 -0.606 0.000 2.693 82 S HA 0.178 4.653 4.470 0.009 0.000 0.276 82 S C 1.044 175.545 174.600 -0.166 0.000 1.192 82 S CA 0.114 57.987 58.200 -0.544 0.000 0.994 82 S CB 1.465 64.204 63.200 -0.767 0.000 1.012 82 S HN 0.567 nan 8.310 nan 0.000 0.550 83 S N 0.110 115.805 115.700 -0.008 0.000 2.555 83 S HA -0.063 4.413 4.470 0.009 0.000 0.230 83 S C 1.599 176.137 174.600 -0.103 0.000 0.978 83 S CA 0.677 58.900 58.200 0.039 0.000 0.934 83 S CB -0.891 62.450 63.200 0.236 0.000 0.766 83 S HN 1.062 nan 8.310 nan 0.000 0.533 84 S N 0.215 115.730 115.700 -0.309 0.000 2.593 84 S HA 0.426 4.901 4.470 0.009 0.000 0.217 84 S C 1.654 176.148 174.600 -0.176 0.000 0.966 84 S CA 0.625 58.642 58.200 -0.304 0.000 0.914 84 S CB -0.690 62.249 63.200 -0.435 0.000 0.776 84 S HN 1.351 nan 8.310 nan 0.000 0.523 85 G N 0.373 109.083 108.800 -0.151 0.000 2.284 85 G HA2 -0.276 3.689 3.960 0.009 0.000 0.247 85 G HA3 -0.276 3.689 3.960 0.009 0.000 0.247 85 G C 0.028 174.847 174.900 -0.135 0.000 1.012 85 G CA 0.281 45.313 45.100 -0.113 0.000 0.618 85 G HN 0.626 nan 8.290 nan 0.000 0.521 86 Q N 1.348 121.045 119.800 -0.172 0.000 2.382 86 Q HA 0.482 4.827 4.340 0.009 0.000 0.229 86 Q C -2.310 173.548 176.000 -0.236 0.000 1.006 86 Q CA -1.556 54.149 55.803 -0.163 0.000 0.916 86 Q CB 0.775 29.428 28.738 -0.141 0.000 1.235 86 Q HN 0.290 nan 8.270 nan 0.000 0.512 87 P HA 0.014 nan 4.420 nan 0.000 0.276 87 P C -1.287 175.883 177.300 -0.217 0.000 1.244 87 P CA -0.142 62.844 63.100 -0.190 0.000 0.801 87 P CB 0.311 31.971 31.700 -0.066 0.000 1.006 88 Y N 0.332 120.621 120.300 -0.017 0.000 2.511 88 Y HA -0.026 4.529 4.550 0.009 0.000 0.332 88 Y C 1.812 177.678 175.900 -0.057 0.000 1.177 88 Y CA 0.563 58.648 58.100 -0.026 0.000 1.422 88 Y CB -0.000 38.440 38.460 -0.034 0.000 1.271 88 Y HN 0.388 nan 8.280 nan 0.000 0.550 89 D N 1.699 122.176 120.400 0.129 0.000 2.289 89 D HA 0.183 4.829 4.640 0.009 0.000 0.207 89 D C 0.172 176.468 176.300 -0.007 0.000 0.966 89 D CA 0.770 54.799 54.000 0.048 0.000 0.868 89 D CB 0.367 41.220 40.800 0.088 0.000 0.943 89 D HN 0.507 nan 8.370 nan 0.000 0.514 90 A N -0.094 122.734 122.820 0.012 0.000 2.590 90 A HA 0.470 4.795 4.320 0.009 0.000 0.296 90 A C -1.397 176.091 177.584 -0.160 0.000 1.050 90 A CA -0.636 51.336 52.037 -0.109 0.000 0.697 90 A CB 1.226 20.142 19.000 -0.140 0.000 1.277 90 A HN -0.109 nan 8.150 nan 0.000 0.411 91 V N 1.370 121.121 119.914 -0.272 0.000 2.513 91 V HA 0.581 4.706 4.120 0.009 0.000 0.299 91 V C -1.027 174.924 176.094 -0.239 0.000 1.035 91 V CA -0.301 61.792 62.300 -0.345 0.000 0.889 91 V CB 1.530 32.966 31.823 -0.645 0.000 0.988 91 V HN 0.782 nan 8.190 nan 0.000 0.440 92 F N 7.608 127.419 119.950 -0.232 0.000 2.311 92 F HA 0.525 5.057 4.527 0.009 0.000 0.371 92 F C -2.141 173.612 175.800 -0.078 0.000 1.083 92 F CA -2.885 55.021 58.000 -0.156 0.000 1.113 92 F CB 1.506 40.407 39.000 -0.165 0.000 1.349 92 F HN 0.311 nan 8.300 nan 0.000 0.470 93 P HA 0.190 nan 4.420 nan 0.000 0.281 93 P C -0.332 177.090 177.300 0.202 0.000 1.252 93 P CA -0.021 63.213 63.100 0.223 0.000 0.778 93 P CB 1.578 33.439 31.700 0.268 0.000 0.895 94 L N 3.399 124.716 121.223 0.156 0.000 3.255 94 L HA 0.306 4.652 4.340 0.009 0.000 0.293 94 L C 0.293 177.210 176.870 0.078 0.000 1.302 94 L CA -0.153 54.761 54.840 0.122 0.000 0.977 94 L CB -0.052 42.072 42.059 0.110 0.000 1.390 94 L HN 0.226 nan 8.230 nan 0.000 0.588 100 G N -0.003 108.777 108.800 -0.033 0.000 3.448 100 G HA2 0.197 4.163 3.960 0.009 0.000 0.261 100 G HA3 0.197 4.163 3.960 0.009 0.000 0.261 100 G C 0.000 174.875 174.900 -0.042 0.000 1.173 100 G CA 0.002 45.072 45.100 -0.049 0.000 0.835 100 G HN 0.358 nan 8.290 nan 0.000 0.534 101 E N 0.642 120.822 120.200 -0.033 0.000 2.660 101 E HA 0.022 4.378 4.350 0.009 0.000 0.216 101 E C 0.202 176.782 176.600 -0.033 0.000 0.986 101 E CA 0.053 56.437 56.400 -0.028 0.000 1.037 101 E CB 0.668 30.359 29.700 -0.016 0.000 1.041 101 E HN 0.496 nan 8.360 nan 0.000 0.480 102 D N -0.229 120.147 120.400 -0.040 0.000 2.369 102 D HA 0.104 4.749 4.640 0.009 0.000 0.211 102 D C 1.311 177.582 176.300 -0.049 0.000 1.077 102 D CA 0.393 54.368 54.000 -0.041 0.000 0.842 102 D CB 0.540 41.319 40.800 -0.035 0.000 0.947 102 D HN 0.158 nan 8.370 nan 0.000 0.509 103 G N 0.103 108.866 108.800 -0.062 0.000 2.159 103 G HA2 -0.344 3.621 3.960 0.009 0.000 0.227 103 G HA3 -0.344 3.621 3.960 0.009 0.000 0.227 103 G C 1.155 175.991 174.900 -0.107 0.000 0.986 103 G CA 0.773 45.829 45.100 -0.073 0.000 0.651 103 G HN 0.534 nan 8.290 nan 0.000 0.523 104 T N -1.302 113.184 114.554 -0.113 0.000 2.809 104 T HA 0.157 4.513 4.350 0.009 0.000 0.260 104 T C 2.283 176.857 174.700 -0.211 0.000 1.039 104 T CA 1.498 63.521 62.100 -0.128 0.000 1.141 104 T CB -0.095 68.719 68.868 -0.091 0.000 0.869 104 T HN 0.549 nan 8.240 nan 0.000 0.437 105 I N 1.925 122.340 120.570 -0.259 0.000 2.286 105 I HA -0.125 4.051 4.170 0.009 0.000 0.248 105 I C 2.445 178.092 176.117 -0.783 0.000 1.115 105 I CA 1.421 62.436 61.300 -0.475 0.000 1.392 105 I CB -0.452 37.292 38.000 -0.427 0.000 1.065 105 I HN 0.150 nan 8.210 nan 0.000 0.418 106 Q N 0.277 119.760 119.800 -0.529 0.000 2.084 106 Q HA -0.095 4.250 4.340 0.009 0.000 0.202 106 Q C 2.294 178.069 176.000 -0.376 0.000 0.978 106 Q CA 1.822 57.287 55.803 -0.563 0.000 0.844 106 Q CB -1.070 27.461 28.738 -0.344 0.000 0.898 106 Q HN 0.592 nan 8.270 nan 0.000 0.426 107 G N 0.469 109.126 108.800 -0.237 0.000 2.422 107 G HA2 -0.249 3.716 3.960 0.009 0.000 0.218 107 G HA3 -0.249 3.716 3.960 0.009 0.000 0.218 107 G C 1.384 176.208 174.900 -0.127 0.000 1.146 107 G CA 0.741 45.764 45.100 -0.127 0.000 0.769 107 G HN 0.358 nan 8.290 nan 0.000 0.547 108 L N -0.785 120.300 121.223 -0.229 0.000 2.017 108 L HA -0.001 4.344 4.340 0.009 0.000 0.208 108 L C 2.628 179.449 176.870 -0.082 0.000 1.073 108 L CA 1.459 56.179 54.840 -0.200 0.000 0.745 108 L CB -0.254 41.626 42.059 -0.298 0.000 0.894 108 L HN 0.160 nan 8.230 nan 0.000 0.432 109 F N 0.620 120.509 119.950 -0.102 0.000 2.134 109 F HA -0.194 4.339 4.527 0.010 0.000 0.299 109 F C 2.671 178.495 175.800 0.040 0.000 1.097 109 F CA 1.085 59.049 58.000 -0.060 0.000 1.264 109 F CB -1.039 37.833 39.000 -0.214 0.000 1.001 109 F HN 0.150 nan 8.300 nan 0.000 0.479 110 E N 0.297 120.620 120.200 0.206 0.000 2.058 110 E HA -0.165 4.191 4.350 0.009 0.000 0.194 110 E C 2.552 179.242 176.600 0.150 0.000 0.997 110 E CA 1.515 58.043 56.400 0.213 0.000 0.801 110 E CB -0.803 28.986 29.700 0.148 0.000 0.746 110 E HN 0.252 nan 8.360 nan 0.000 0.450 111 V N 1.510 121.476 119.914 0.087 0.000 2.427 111 V HA -0.189 3.936 4.120 0.009 0.000 0.248 111 V C 2.289 178.429 176.094 0.077 0.000 1.051 111 V CA 1.185 63.520 62.300 0.059 0.000 1.048 111 V CB -0.379 31.453 31.823 0.015 0.000 0.666 111 V HN 0.220 nan 8.190 nan 0.000 0.456 112 L N -0.237 121.049 121.223 0.103 0.000 2.599 112 L HA 0.132 4.478 4.340 0.009 0.000 0.230 112 L C 1.095 178.050 176.870 0.143 0.000 1.141 112 L CA 0.431 55.337 54.840 0.111 0.000 0.877 112 L CB -0.532 41.603 42.059 0.125 0.000 1.009 112 L HN 0.392 nan 8.230 nan 0.000 0.447 113 D N 1.105 121.613 120.400 0.180 0.000 2.772 113 D HA -0.158 4.488 4.640 0.009 0.000 0.233 113 D C -0.366 176.056 176.300 0.204 0.000 1.143 113 D CA 0.295 54.438 54.000 0.239 0.000 0.700 113 D CB -0.522 40.396 40.800 0.196 0.000 1.076 113 D HN 0.050 nan 8.370 nan 0.000 0.430 114 V N 1.619 121.631 119.914 0.165 0.000 2.407 114 V HA 0.367 4.492 4.120 0.009 0.000 0.278 114 V C -1.740 174.320 176.094 -0.056 0.000 1.037 114 V CA -1.203 61.108 62.300 0.020 0.000 0.900 114 V CB 1.499 33.348 31.823 0.044 0.000 0.983 114 V HN 0.040 nan 8.190 nan 0.000 0.459 115 P HA 0.247 nan 4.420 nan 0.000 0.268 115 P C -1.309 175.874 177.300 -0.194 0.000 1.205 115 P CA 0.167 63.054 63.100 -0.354 0.000 0.771 115 P CB 0.150 31.564 31.700 -0.477 0.000 0.858 116 Y N -0.506 119.650 120.300 -0.240 0.000 2.534 116 Y HA 0.608 5.163 4.550 0.008 0.000 0.345 116 Y C -0.972 174.770 175.900 -0.265 0.000 1.031 116 Y CA -1.770 56.131 58.100 -0.332 0.000 1.022 116 Y CB 0.497 38.740 38.460 -0.362 0.000 1.292 116 Y HN 0.029 nan 8.280 nan 0.000 0.459 117 V N 4.050 123.809 119.914 -0.259 0.000 2.686 117 V HA 0.578 4.703 4.120 0.009 0.000 0.295 117 V C 0.887 176.844 176.094 -0.228 0.000 1.055 117 V CA 1.159 63.194 62.300 -0.442 0.000 1.050 117 V CB 0.292 31.500 31.823 -1.025 0.000 0.984 117 V HN 1.452 nan 8.190 nan 0.000 0.482 118 G N 5.150 113.806 108.800 -0.239 0.000 2.508 118 G HA2 -0.194 3.771 3.960 0.009 0.000 0.220 118 G HA3 -0.194 3.771 3.960 0.009 0.000 0.220 118 G C -0.258 174.634 174.900 -0.012 0.000 1.287 118 G CA -0.328 44.696 45.100 -0.126 0.000 0.916 118 G HN 0.671 nan 8.290 nan 0.000 0.574 119 N N 1.247 119.964 118.700 0.030 0.000 2.530 119 N HA 0.479 5.224 4.740 0.009 0.000 0.277 119 N C 1.011 176.633 175.510 0.187 0.000 1.168 119 N CA 0.625 53.701 53.050 0.042 0.000 0.979 119 N CB 1.158 39.636 38.487 -0.016 0.000 1.141 119 N HN 0.997 nan 8.380 nan 0.000 0.459 120 G N 0.018 108.910 108.800 0.154 0.000 2.516 120 G HA2 0.213 4.179 3.960 0.009 0.000 0.276 120 G HA3 0.213 4.179 3.960 0.009 0.000 0.276 120 G C 1.266 176.231 174.900 0.109 0.000 1.390 120 G CA -0.461 44.784 45.100 0.242 0.000 1.050 120 G HN 0.292 nan 8.290 nan 0.000 0.519 121 V N -0.310 119.654 119.914 0.083 0.000 2.237 121 V HA -0.124 4.001 4.120 0.009 0.000 0.245 121 V C 2.753 178.844 176.094 -0.004 0.000 1.046 121 V CA 1.697 64.006 62.300 0.014 0.000 1.007 121 V CB -0.789 31.037 31.823 0.005 0.000 0.638 121 V HN 0.439 nan 8.190 nan 0.000 0.445 122 L N 1.145 122.366 121.223 -0.003 0.000 2.017 122 L HA -0.148 4.197 4.340 0.009 0.000 0.208 122 L C 2.712 179.559 176.870 -0.038 0.000 1.073 122 L CA 2.593 57.419 54.840 -0.022 0.000 0.745 122 L CB -0.866 41.180 42.059 -0.022 0.000 0.894 122 L HN 0.546 nan 8.230 nan 0.000 0.432 123 S N -0.998 114.677 115.700 -0.042 0.000 2.428 123 S HA -0.048 4.427 4.470 0.009 0.000 0.230 123 S C 2.077 176.642 174.600 -0.058 0.000 1.014 123 S CA 0.688 58.846 58.200 -0.069 0.000 0.957 123 S CB -0.752 62.383 63.200 -0.107 0.000 0.784 123 S HN 0.464 nan 8.310 nan 0.000 0.499 124 A N 2.115 124.914 122.820 -0.035 0.000 1.873 124 A HA 0.364 4.689 4.320 0.009 0.000 0.215 124 A C 2.543 180.102 177.584 -0.041 0.000 1.186 124 A CA 1.624 53.641 52.037 -0.032 0.000 0.616 124 A CB -1.457 17.531 19.000 -0.021 0.000 0.823 124 A HN 0.863 nan 8.150 nan 0.000 0.442 125 A N -0.057 122.738 122.820 -0.041 0.000 1.929 125 A HA -0.013 4.312 4.320 0.009 0.000 0.216 125 A C 2.376 179.928 177.584 -0.054 0.000 1.176 125 A CA 2.028 54.039 52.037 -0.044 0.000 0.628 125 A CB -0.725 18.252 19.000 -0.039 0.000 0.816 125 A HN 1.012 nan 8.150 nan 0.000 0.444 126 S N -1.560 114.102 115.700 -0.063 0.000 2.593 126 S HA 0.105 4.580 4.470 0.009 0.000 0.217 126 S C 1.531 176.067 174.600 -0.107 0.000 0.966 126 S CA 1.012 59.161 58.200 -0.084 0.000 0.914 126 S CB -0.065 63.084 63.200 -0.085 0.000 0.776 126 S HN 0.296 nan 8.310 nan 0.000 0.523 127 S N 0.633 116.282 115.700 -0.085 0.000 2.483 127 S HA 0.329 4.804 4.470 0.009 0.000 0.221 127 S C 1.426 175.984 174.600 -0.069 0.000 1.030 127 S CA 0.191 58.342 58.200 -0.081 0.000 0.925 127 S CB -0.155 63.015 63.200 -0.050 0.000 0.795 127 S HN 0.481 nan 8.310 nan 0.000 0.511 128 M N 1.626 121.191 119.600 -0.058 0.000 2.447 128 M HA 0.145 4.630 4.480 0.009 0.000 0.264 128 M C 0.169 176.436 176.300 -0.055 0.000 1.095 128 M CA 0.765 56.037 55.300 -0.048 0.000 1.125 128 M CB 0.219 32.797 32.600 -0.037 0.000 1.389 128 M HN -0.072 nan 8.290 nan 0.000 0.459 129 D N 0.406 120.765 120.400 -0.068 0.000 2.411 129 D HA 0.054 4.699 4.640 0.009 0.000 0.225 129 D C 0.412 176.651 176.300 -0.102 0.000 1.156 129 D CA 0.063 54.021 54.000 -0.070 0.000 0.874 129 D CB 0.673 41.436 40.800 -0.061 0.000 1.034 129 D HN 0.038 nan 8.370 nan 0.000 0.502 130 K N 2.920 123.262 120.400 -0.098 0.000 2.147 130 K HA -0.129 4.197 4.320 0.009 0.000 0.205 130 K C 1.759 178.270 176.600 -0.148 0.000 1.049 130 K CA 0.423 56.631 56.287 -0.132 0.000 0.936 130 K CB -0.265 32.172 32.500 -0.105 0.000 0.722 130 K HN 0.429 nan 8.250 nan 0.000 0.446 131 L N 0.696 121.862 121.223 -0.095 0.000 2.017 131 L HA -0.105 4.241 4.340 0.009 0.000 0.208 131 L C 2.049 178.872 176.870 -0.078 0.000 1.073 131 L CA 1.581 56.387 54.840 -0.056 0.000 0.745 131 L CB -1.162 40.889 42.059 -0.013 0.000 0.894 131 L HN -0.127 nan 8.230 nan 0.000 0.432 132 V N 0.060 119.915 119.914 -0.098 0.000 2.261 132 V HA -0.332 3.793 4.120 0.009 0.000 0.246 132 V C 2.825 178.793 176.094 -0.210 0.000 1.047 132 V CA 2.236 64.467 62.300 -0.115 0.000 1.015 132 V CB -0.500 31.263 31.823 -0.100 0.000 0.642 132 V HN 0.652 nan 8.190 nan 0.000 0.446 133 M N -0.221 119.196 119.600 -0.306 0.000 2.110 133 M HA -0.313 4.173 4.480 0.009 0.000 0.257 133 M C 2.279 178.040 176.300 -0.897 0.000 1.071 133 M CA 2.210 57.147 55.300 -0.606 0.000 1.096 133 M CB -0.321 31.955 32.600 -0.540 0.000 1.300 133 M HN 0.237 nan 8.290 nan 0.000 0.411 134 K N -0.620 119.448 120.400 -0.554 0.000 2.211 134 K HA -0.210 4.115 4.320 0.009 0.000 0.203 134 K C 2.000 178.542 176.600 -0.096 0.000 1.050 134 K CA 1.357 57.423 56.287 -0.368 0.000 0.945 134 K CB -0.186 32.051 32.500 -0.438 0.000 0.732 134 K HN 0.358 nan 8.250 nan 0.000 0.451 135 Q N 1.311 121.071 119.800 -0.066 0.000 2.083 135 Q HA -0.033 4.313 4.340 0.009 0.000 0.198 135 Q C 1.832 177.860 176.000 0.048 0.000 0.969 135 Q CA 1.295 57.125 55.803 0.046 0.000 0.838 135 Q CB -0.142 28.612 28.738 0.027 0.000 0.900 135 Q HN 0.258 nan 8.270 nan 0.000 0.436 136 L N -0.683 120.506 121.223 -0.056 0.000 2.079 136 L HA -0.150 4.196 4.340 0.009 0.000 0.210 136 L C 2.178 179.164 176.870 0.194 0.000 1.081 136 L CA 1.230 56.089 54.840 0.032 0.000 0.752 136 L CB -0.504 41.514 42.059 -0.069 0.000 0.896 136 L HN 0.269 nan 8.230 nan 0.000 0.433 137 F N -0.075 119.914 119.950 0.065 0.000 2.134 137 F HA -0.246 4.288 4.527 0.013 0.000 0.299 137 F C 2.677 178.534 175.800 0.096 0.000 1.097 137 F CA 0.972 59.006 58.000 0.057 0.000 1.264 137 F CB -0.153 38.854 39.000 0.012 0.000 1.001 137 F HN 0.125 nan 8.300 nan 0.000 0.479 138 E N -0.325 120.065 120.200 0.317 0.000 2.110 138 E HA -0.268 4.088 4.350 0.009 0.000 0.193 138 E C 2.099 178.831 176.600 0.220 0.000 0.988 138 E CA 0.907 57.460 56.400 0.255 0.000 0.804 138 E CB -0.260 29.596 29.700 0.261 0.000 0.745 138 E HN 0.442 nan 8.360 nan 0.000 0.458 139 H N -0.453 118.692 119.070 0.125 0.000 2.457 139 H HA -0.065 4.499 4.556 0.013 0.000 0.294 139 H C 1.940 177.325 175.328 0.094 0.000 1.064 139 H CA 1.163 57.266 56.048 0.092 0.000 1.330 139 H CB 0.336 30.139 29.762 0.069 0.000 1.395 139 H HN -0.050 nan 8.280 nan 0.000 0.541 140 R N 0.185 120.720 120.500 0.059 0.000 2.240 140 R HA 0.036 4.382 4.340 0.009 0.000 0.203 140 R C 1.112 177.418 176.300 0.009 0.000 1.011 140 R CA 0.883 56.984 56.100 0.001 0.000 1.007 140 R CB -0.162 30.203 30.300 0.108 0.000 0.911 140 R HN 0.525 nan 8.270 nan 0.000 0.468 141 G N 0.125 108.957 108.800 0.053 0.000 2.149 141 G HA2 -0.250 3.715 3.960 0.009 0.000 0.235 141 G HA3 -0.250 3.715 3.960 0.009 0.000 0.235 141 G C -0.343 174.598 174.900 0.070 0.000 1.018 141 G CA 0.241 45.376 45.100 0.057 0.000 0.728 141 G HN 0.227 nan 8.290 nan 0.000 0.508 142 L N 1.865 123.143 121.223 0.092 0.000 2.331 142 L HA 0.425 4.770 4.340 0.009 0.000 0.278 142 L C -1.218 175.713 176.870 0.102 0.000 1.106 142 L CA -2.058 52.820 54.840 0.063 0.000 0.824 142 L CB 0.940 42.991 42.059 -0.013 0.000 1.142 142 L HN 0.011 nan 8.230 nan 0.000 0.443 143 P HA 0.146 nan 4.420 nan 0.000 0.275 143 P C -1.366 176.097 177.300 0.270 0.000 1.227 143 P CA -0.335 62.855 63.100 0.150 0.000 0.781 143 P CB 1.041 32.754 31.700 0.022 0.000 0.906 144 Q N 1.110 121.144 119.800 0.390 0.000 2.456 144 Q HA 0.480 4.826 4.340 0.009 0.000 0.283 144 Q C -0.351 175.888 176.000 0.399 0.000 1.084 144 Q CA -1.194 54.850 55.803 0.401 0.000 0.801 144 Q CB 2.005 30.924 28.738 0.303 0.000 1.434 144 Q HN 0.364 nan 8.270 nan 0.000 0.419 145 L N 2.048 123.352 121.223 0.134 0.000 2.461 145 L HA 0.239 4.584 4.340 0.009 0.000 0.272 145 L C -2.074 174.882 176.870 0.143 0.000 1.197 145 L CA -1.674 53.084 54.840 -0.137 0.000 0.836 145 L CB -0.072 41.851 42.059 -0.227 0.000 1.105 145 L HN 0.275 nan 8.230 nan 0.000 0.477 146 P HA -0.007 nan 4.420 nan 0.000 0.264 146 P C -1.445 175.971 177.300 0.193 0.000 1.183 146 P CA 0.548 63.712 63.100 0.107 0.000 0.763 146 P CB 0.205 31.918 31.700 0.023 0.000 0.807 147 Y N 2.170 122.497 120.300 0.045 0.000 2.725 147 Y HA 0.777 5.331 4.550 0.006 0.000 0.333 147 Y C -1.371 174.578 175.900 0.083 0.000 1.242 147 Y CA -1.728 56.408 58.100 0.061 0.000 1.059 147 Y CB 0.875 39.377 38.460 0.069 0.000 1.306 147 Y HN 0.334 nan 8.280 nan 0.000 0.454 148 I N 0.223 120.876 120.570 0.139 0.000 2.802 148 I HA 0.917 5.092 4.170 0.009 0.000 0.298 148 I C -1.294 175.038 176.117 0.359 0.000 1.176 148 I CA -0.992 60.383 61.300 0.124 0.000 1.025 148 I CB 2.738 40.831 38.000 0.156 0.000 1.243 148 I HN 0.834 nan 8.210 nan 0.000 0.424 149 S N 3.763 119.665 115.700 0.336 0.000 2.536 149 S HA 0.932 5.407 4.470 0.009 0.000 0.287 149 S C -0.820 173.947 174.600 0.278 0.000 1.101 149 S CA -0.623 57.696 58.200 0.198 0.000 0.950 149 S CB 1.664 64.971 63.200 0.178 0.000 1.056 149 S HN 0.997 nan 8.310 nan 0.000 0.481 150 F N -1.049 118.994 119.950 0.156 0.000 2.741 150 F HA 0.697 5.226 4.527 0.003 0.000 0.311 150 F C -1.913 174.024 175.800 0.228 0.000 1.149 150 F CA -1.640 56.463 58.000 0.173 0.000 0.930 150 F CB 0.650 39.764 39.000 0.191 0.000 1.312 150 F HN 0.536 nan 8.300 nan 0.000 0.450 151 L N 2.416 123.851 121.223 0.353 0.000 2.360 151 L HA 0.540 4.885 4.340 0.009 0.000 0.271 151 L C 1.723 178.671 176.870 0.130 0.000 1.057 151 L CA -0.983 53.972 54.840 0.192 0.000 0.803 151 L CB 1.413 43.533 42.059 0.101 0.000 1.207 151 L HN 0.903 nan 8.230 nan 0.000 0.445 152 R N 1.126 121.409 120.500 -0.361 0.000 2.096 152 R HA -0.207 4.138 4.340 0.009 0.000 0.240 152 R C 2.161 178.240 176.300 -0.368 0.000 1.139 152 R CA 2.269 57.710 56.100 -1.099 0.000 0.952 152 R CB -0.196 29.429 30.300 -1.125 0.000 0.854 152 R HN 0.908 nan 8.270 nan 0.000 0.436 153 S N -0.229 115.365 115.700 -0.177 0.000 2.419 153 S HA -0.184 4.291 4.470 0.009 0.000 0.233 153 S C 1.867 176.447 174.600 -0.033 0.000 1.016 153 S CA 1.433 59.577 58.200 -0.094 0.000 0.974 153 S CB -0.182 62.985 63.200 -0.055 0.000 0.786 153 S HN 0.580 nan 8.310 nan 0.000 0.492 154 E N -0.138 120.105 120.200 0.071 0.000 2.072 154 E HA -0.166 4.189 4.350 0.009 0.000 0.190 154 E C 1.920 178.597 176.600 0.128 0.000 0.982 154 E CA 0.918 57.414 56.400 0.160 0.000 0.803 154 E CB -0.349 29.497 29.700 0.243 0.000 0.755 154 E HN 0.727 nan 8.360 nan 0.000 0.453 155 Y N 1.413 121.753 120.300 0.066 0.000 2.242 155 Y HA -0.098 4.456 4.550 0.006 0.000 0.291 155 Y C 1.868 177.760 175.900 -0.014 0.000 1.137 155 Y CA 1.775 59.915 58.100 0.067 0.000 1.181 155 Y CB 0.156 38.831 38.460 0.357 0.000 0.989 155 Y HN 0.076 nan 8.280 nan 0.000 0.527 156 E N -0.217 119.999 120.200 0.026 0.000 2.153 156 E HA -0.179 4.177 4.350 0.009 0.000 0.194 156 E C 1.702 178.187 176.600 -0.193 0.000 0.988 156 E CA 1.284 57.643 56.400 -0.068 0.000 0.811 156 E CB 0.051 29.710 29.700 -0.068 0.000 0.746 156 E HN 0.443 nan 8.360 nan 0.000 0.466 157 K N -1.080 119.140 120.400 -0.299 0.000 2.367 157 K HA 0.098 4.423 4.320 0.009 0.000 0.195 157 K C -0.124 176.060 176.600 -0.693 0.000 1.060 157 K CA 0.190 56.155 56.287 -0.537 0.000 1.022 157 K CB 0.799 32.837 32.500 -0.770 0.000 0.894 157 K HN 0.104 nan 8.250 nan 0.000 0.540 158 Y N 0.232 120.426 120.300 -0.178 0.000 2.685 158 Y HA 0.130 4.678 4.550 -0.002 0.000 0.284 158 Y C 1.077 176.689 175.900 -0.480 0.000 0.944 158 Y CA -0.563 57.341 58.100 -0.326 0.000 1.107 158 Y CB 0.482 38.770 38.460 -0.287 0.000 1.188 158 Y HN 0.017 nan 8.280 nan 0.000 0.635 159 E N 1.232 121.214 120.200 -0.363 0.000 2.068 159 E HA -0.330 4.026 4.350 0.009 0.000 0.207 159 E C 2.050 178.455 176.600 -0.325 0.000 1.032 159 E CA 2.490 58.552 56.400 -0.564 0.000 0.839 159 E CB -0.138 29.216 29.700 -0.577 0.000 0.758 159 E HN 0.770 nan 8.360 nan 0.000 0.457 160 H N 0.044 119.038 119.070 -0.128 0.000 2.353 160 H HA -0.130 4.432 4.556 0.010 0.000 0.298 160 H C 1.659 176.956 175.328 -0.052 0.000 1.103 160 H CA 1.551 57.560 56.048 -0.065 0.000 1.293 160 H CB -0.641 29.099 29.762 -0.036 0.000 1.372 160 H HN 0.217 nan 8.280 nan 0.000 0.501 161 N N 0.932 119.288 118.700 -0.573 0.000 2.244 161 N HA -0.072 4.673 4.740 0.009 0.000 0.183 161 N C 2.101 177.493 175.510 -0.198 0.000 1.016 161 N CA 1.089 53.955 53.050 -0.305 0.000 0.866 161 N CB -0.121 38.149 38.487 -0.362 0.000 0.980 161 N HN 0.322 nan 8.380 nan 0.000 0.430 162 I N 0.614 121.043 120.570 -0.235 0.000 2.286 162 I HA -0.147 4.029 4.170 0.009 0.000 0.245 162 I C 1.880 177.910 176.117 -0.145 0.000 1.104 162 I CA 0.516 61.652 61.300 -0.272 0.000 1.397 162 I CB -0.233 37.473 38.000 -0.489 0.000 1.072 162 I HN -0.008 nan 8.210 nan 0.000 0.417 163 L N 0.583 121.767 121.223 -0.064 0.000 2.131 163 L HA -0.196 4.149 4.340 0.009 0.000 0.210 163 L C 2.396 179.271 176.870 0.009 0.000 1.092 163 L CA 1.636 56.486 54.840 0.016 0.000 0.759 163 L CB -1.117 40.975 42.059 0.054 0.000 0.903 163 L HN 0.286 nan 8.230 nan 0.000 0.435 164 K N -0.368 120.028 120.400 -0.006 0.000 2.057 164 K HA -0.160 4.166 4.320 0.009 0.000 0.206 164 K C 2.146 178.736 176.600 -0.016 0.000 1.050 164 K CA 1.246 57.534 56.287 0.002 0.000 0.935 164 K CB -0.146 32.361 32.500 0.011 0.000 0.715 164 K HN 0.240 nan 8.250 nan 0.000 0.439 165 L N 0.834 122.034 121.223 -0.039 0.000 2.012 165 L HA -0.197 4.148 4.340 0.009 0.000 0.210 165 L C 2.459 179.308 176.870 -0.035 0.000 1.073 165 L CA 0.977 55.793 54.840 -0.040 0.000 0.748 165 L CB -0.439 41.589 42.059 -0.052 0.000 0.891 165 L HN 0.037 nan 8.230 nan 0.000 0.431 166 V N 0.226 120.121 119.914 -0.031 0.000 2.287 166 V HA -0.340 3.785 4.120 0.009 0.000 0.248 166 V C 2.276 178.331 176.094 -0.066 0.000 1.053 166 V CA 2.328 64.604 62.300 -0.041 0.000 1.027 166 V CB -0.759 31.055 31.823 -0.014 0.000 0.646 166 V HN 0.533 nan 8.190 nan 0.000 0.447 167 N N 0.311 118.995 118.700 -0.027 0.000 2.120 167 N HA -0.176 4.569 4.740 0.009 0.000 0.188 167 N C 1.432 176.929 175.510 -0.023 0.000 1.024 167 N CA 1.805 54.847 53.050 -0.014 0.000 0.852 167 N CB -0.214 38.286 38.487 0.022 0.000 1.003 167 N HN 0.471 nan 8.380 nan 0.000 0.424 168 D N -0.474 119.913 120.400 -0.021 0.000 2.183 168 D HA -0.030 4.615 4.640 0.009 0.000 0.203 168 D C 1.465 177.749 176.300 -0.028 0.000 0.969 168 D CA 0.995 54.984 54.000 -0.019 0.000 0.842 168 D CB 0.077 40.868 40.800 -0.016 0.000 0.957 168 D HN 0.393 nan 8.370 nan 0.000 0.484 169 K N -0.836 119.540 120.400 -0.041 0.000 2.350 169 K HA 0.142 4.467 4.320 0.009 0.000 0.196 169 K C 0.012 176.580 176.600 -0.053 0.000 1.084 169 K CA -0.037 56.224 56.287 -0.044 0.000 0.967 169 K CB 1.060 33.529 32.500 -0.051 0.000 0.950 169 K HN -0.025 nan 8.250 nan 0.000 0.512 170 L N 1.065 122.237 121.223 -0.085 0.000 2.333 170 L HA 0.345 4.690 4.340 0.009 0.000 0.269 170 L C -0.488 176.272 176.870 -0.183 0.000 1.010 170 L CA -0.674 54.092 54.840 -0.123 0.000 0.818 170 L CB 1.369 43.334 42.059 -0.155 0.000 1.306 170 L HN -0.057 nan 8.230 nan 0.000 0.430 171 N N 0.284 118.881 118.700 -0.172 0.000 2.269 171 N HA 0.362 5.107 4.740 0.009 0.000 0.304 171 N C -1.171 174.224 175.510 -0.193 0.000 1.072 171 N CA -0.487 52.467 53.050 -0.161 0.000 0.802 171 N CB 1.564 40.024 38.487 -0.046 0.000 1.348 171 N HN 0.353 nan 8.380 nan 0.000 0.484 172 Y N 1.338 121.638 120.300 -0.001 0.000 2.411 172 Y HA 0.176 4.731 4.550 0.009 0.000 0.333 172 Y C -1.101 174.788 175.900 -0.019 0.000 1.186 172 Y CA -0.884 57.205 58.100 -0.018 0.000 1.381 172 Y CB 0.218 38.664 38.460 -0.023 0.000 1.273 172 Y HN 0.324 nan 8.280 nan 0.000 0.546 173 P HA 0.243 nan 4.420 nan 0.000 0.277 173 P C -1.065 176.252 177.300 0.029 0.000 1.240 173 P CA -0.304 62.853 63.100 0.096 0.000 0.798 173 P CB 1.502 33.181 31.700 -0.036 0.000 0.979 174 V N -1.565 118.345 119.914 -0.006 0.000 3.046 174 V HA 0.680 4.805 4.120 0.009 0.000 0.316 174 V C -0.953 175.054 176.094 -0.146 0.000 1.104 174 V CA -0.992 61.307 62.300 -0.003 0.000 1.006 174 V CB 1.709 33.524 31.823 -0.013 0.000 1.058 174 V HN 0.263 nan 8.190 nan 0.000 0.440 175 F N 0.834 120.800 119.950 0.026 0.000 2.449 175 F HA 0.684 5.215 4.527 0.008 0.000 0.342 175 F C 0.092 175.900 175.800 0.015 0.000 1.127 175 F CA -0.784 57.230 58.000 0.024 0.000 0.975 175 F CB 2.095 41.108 39.000 0.021 0.000 1.146 175 F HN 0.360 nan 8.300 nan 0.000 0.444 176 V N 4.365 124.351 119.914 0.121 0.000 2.461 176 V HA 0.320 4.445 4.120 0.009 0.000 0.275 176 V C -0.247 175.865 176.094 0.031 0.000 1.047 176 V CA -0.702 61.617 62.300 0.032 0.000 0.955 176 V CB 1.106 32.907 31.823 -0.037 0.000 0.988 176 V HN 0.608 nan 8.190 nan 0.000 0.471 177 K N 5.949 126.336 120.400 -0.021 0.000 2.579 177 K HA 0.402 4.727 4.320 0.009 0.000 0.250 177 K C -2.830 173.721 176.600 -0.083 0.000 0.952 177 K CA -1.812 54.464 56.287 -0.018 0.000 0.857 177 K CB 2.218 34.723 32.500 0.008 0.000 1.123 177 K HN 0.345 nan 8.250 nan 0.000 0.433 178 P HA -0.117 nan 4.420 nan 0.000 0.261 178 P C 0.111 177.379 177.300 -0.054 0.000 1.183 178 P CA 0.357 63.416 63.100 -0.067 0.000 0.761 178 P CB 0.875 32.566 31.700 -0.016 0.000 0.785 179 A N 4.102 126.885 122.820 -0.062 0.000 2.066 179 A HA -0.141 4.184 4.320 0.009 0.000 0.218 179 A C 1.729 179.289 177.584 -0.039 0.000 1.157 179 A CA 1.397 53.400 52.037 -0.057 0.000 0.670 179 A CB -0.453 18.512 19.000 -0.059 0.000 0.804 179 A HN 0.499 nan 8.150 nan 0.000 0.453 180 N N -0.825 117.863 118.700 -0.019 0.000 2.607 180 N HA 0.211 4.957 4.740 0.009 0.000 0.207 180 N C 0.676 176.180 175.510 -0.011 0.000 1.040 180 N CA 0.087 53.129 53.050 -0.014 0.000 0.947 180 N CB -0.112 38.375 38.487 0.000 0.000 1.293 180 N HN 0.323 nan 8.380 nan 0.000 0.446 186 G N 1.809 110.629 108.800 0.033 0.000 2.176 186 G HA2 -0.281 3.684 3.960 0.009 0.000 0.253 186 G HA3 -0.281 3.684 3.960 0.009 0.000 0.253 186 G C 0.178 175.103 174.900 0.041 0.000 0.979 186 G CA 0.467 45.595 45.100 0.047 0.000 0.641 186 G HN 1.660 nan 8.290 nan 0.000 0.530 187 I N 1.509 122.112 120.570 0.055 0.000 2.471 187 I HA 0.615 4.790 4.170 0.009 0.000 0.286 187 I C -0.152 176.031 176.117 0.110 0.000 1.079 187 I CA -0.149 61.204 61.300 0.089 0.000 1.398 187 I CB 0.873 38.939 38.000 0.109 0.000 1.403 187 I HN 0.089 nan 8.210 nan 0.000 0.530 188 S N 6.456 122.215 115.700 0.099 0.000 2.538 188 S HA 0.397 4.873 4.470 0.009 0.000 0.288 188 S C -0.750 173.804 174.600 -0.077 0.000 1.108 188 S CA -0.910 57.309 58.200 0.032 0.000 0.971 188 S CB 1.735 64.932 63.200 -0.004 0.000 1.041 188 S HN 0.674 nan 8.310 nan 0.000 0.483 189 K N 1.339 121.609 120.400 -0.216 0.000 2.258 189 K HA 0.520 4.845 4.320 0.009 0.000 0.284 189 K C -1.294 175.130 176.600 -0.293 0.000 1.051 189 K CA -0.373 55.574 56.287 -0.568 0.000 0.923 189 K CB 0.259 32.431 32.500 -0.547 0.000 1.046 189 K HN 0.736 nan 8.250 nan 0.000 0.474 190 C N 3.867 123.014 119.300 -0.256 0.000 2.408 190 C HA 0.370 4.835 4.460 0.009 0.000 0.321 190 C C 0.805 175.778 174.990 -0.029 0.000 1.245 190 C CA -0.961 58.004 59.018 -0.089 0.000 1.523 190 C CB 0.956 28.703 27.740 0.012 0.000 2.178 190 C HN 0.908 nan 8.230 nan 0.000 0.488 191 N N 1.939 120.563 118.700 -0.127 0.000 2.282 191 N HA 0.067 4.813 4.740 0.009 0.000 0.185 191 N C 0.047 175.211 175.510 -0.577 0.000 1.099 191 N CA 0.313 53.257 53.050 -0.178 0.000 0.878 191 N CB 0.360 38.767 38.487 -0.133 0.000 0.993 191 N HN 0.892 nan 8.380 nan 0.000 0.481 192 N N -1.155 117.075 118.700 -0.783 0.000 3.039 192 N HA 0.073 4.819 4.740 0.009 0.000 0.257 192 N C 0.163 175.249 175.510 -0.707 0.000 1.497 192 N CA -0.502 51.865 53.050 -1.138 0.000 0.861 192 N CB 1.671 39.857 38.487 -0.502 0.000 1.479 192 N HN -0.273 nan 8.380 nan 0.000 0.547 193 E N 0.229 120.204 120.200 -0.374 0.000 2.077 193 E HA -0.160 4.195 4.350 0.009 0.000 0.193 193 E C 1.872 178.477 176.600 0.009 0.000 0.989 193 E CA 1.614 58.031 56.400 0.028 0.000 0.800 193 E CB -0.216 29.545 29.700 0.101 0.000 0.746 193 E HN 0.622 nan 8.360 nan 0.000 0.452 194 A N 1.227 124.020 122.820 -0.046 0.000 1.883 194 A HA -0.260 4.065 4.320 0.009 0.000 0.217 194 A C 1.916 179.492 177.584 -0.014 0.000 1.186 194 A CA 1.828 53.854 52.037 -0.019 0.000 0.624 194 A CB -0.534 18.444 19.000 -0.037 0.000 0.822 194 A HN 0.309 nan 8.150 nan 0.000 0.444 195 E N -0.901 119.269 120.200 -0.051 0.000 2.106 195 E HA -0.155 4.200 4.350 0.009 0.000 0.192 195 E C 1.943 178.544 176.600 0.001 0.000 0.984 195 E CA 0.980 57.357 56.400 -0.038 0.000 0.806 195 E CB -0.256 29.399 29.700 -0.076 0.000 0.750 195 E HN 0.468 nan 8.360 nan 0.000 0.458 196 L N 1.938 123.184 121.223 0.040 0.000 1.990 196 L HA -0.232 4.113 4.340 0.009 0.000 0.213 196 L C 1.859 178.772 176.870 0.073 0.000 1.072 196 L CA 1.959 56.859 54.840 0.101 0.000 0.755 196 L CB -0.284 41.906 42.059 0.218 0.000 0.889 196 L HN -0.096 nan 8.230 nan 0.000 0.432 197 K N -1.021 119.435 120.400 0.094 0.000 2.147 197 K HA -0.162 4.164 4.320 0.009 0.000 0.205 197 K C 2.085 178.729 176.600 0.072 0.000 1.049 197 K CA 1.135 57.495 56.287 0.122 0.000 0.936 197 K CB -0.113 32.478 32.500 0.152 0.000 0.722 197 K HN 0.238 nan 8.250 nan 0.000 0.446 198 E N 0.263 120.487 120.200 0.041 0.000 2.112 198 E HA -0.060 4.296 4.350 0.009 0.000 0.190 198 E C 2.067 178.667 176.600 -0.000 0.000 0.979 198 E CA 0.949 57.364 56.400 0.024 0.000 0.814 198 E CB -0.196 29.513 29.700 0.014 0.000 0.762 198 E HN 0.363 nan 8.360 nan 0.000 0.460 199 G N 0.960 109.752 108.800 -0.013 0.000 2.422 199 G HA2 -0.206 3.760 3.960 0.009 0.000 0.218 199 G HA3 -0.206 3.760 3.960 0.009 0.000 0.218 199 G C 1.794 176.633 174.900 -0.102 0.000 1.146 199 G CA 0.693 45.769 45.100 -0.040 0.000 0.769 199 G HN 0.254 nan 8.290 nan 0.000 0.547 200 I N 0.027 120.516 120.570 -0.135 0.000 2.202 200 I HA -0.100 4.075 4.170 0.009 0.000 0.242 200 I C 2.808 178.786 176.117 -0.230 0.000 1.091 200 I CA 0.984 62.092 61.300 -0.320 0.000 1.368 200 I CB -0.183 37.569 38.000 -0.412 0.000 1.058 200 I HN 0.067 nan 8.210 nan 0.000 0.410 201 K N 0.806 121.176 120.400 -0.049 0.000 2.020 201 K HA -0.251 4.074 4.320 0.009 0.000 0.212 201 K C 2.046 178.659 176.600 0.021 0.000 1.050 201 K CA 1.952 58.272 56.287 0.055 0.000 0.929 201 K CB -0.183 32.359 32.500 0.071 0.000 0.714 201 K HN 0.368 nan 8.250 nan 0.000 0.443 202 E N -0.001 120.193 120.200 -0.010 0.000 2.038 202 E HA -0.218 4.137 4.350 0.009 0.000 0.195 202 E C 2.037 178.637 176.600 -0.001 0.000 1.000 202 E CA 1.207 57.605 56.400 -0.004 0.000 0.803 202 E CB -0.181 29.530 29.700 0.018 0.000 0.750 202 E HN 0.351 nan 8.360 nan 0.000 0.448 203 A N 0.864 123.650 122.820 -0.057 0.000 1.908 203 A HA -0.170 4.155 4.320 0.009 0.000 0.218 203 A C 1.901 179.485 177.584 0.000 0.000 1.181 203 A CA 1.205 53.200 52.037 -0.071 0.000 0.627 203 A CB -0.889 17.966 19.000 -0.241 0.000 0.818 203 A HN 0.268 nan 8.150 nan 0.000 0.445 204 F N -0.729 119.190 119.950 -0.053 0.000 2.802 204 F HA -0.080 4.455 4.527 0.012 0.000 0.300 204 F C 2.464 178.202 175.800 -0.103 0.000 1.168 204 F CA 0.442 58.407 58.000 -0.059 0.000 1.433 204 F CB 0.049 39.019 39.000 -0.051 0.000 1.115 204 F HN 0.314 nan 8.300 nan 0.000 0.582 205 Q N -0.572 119.205 119.800 -0.039 0.000 2.172 205 Q HA -0.114 4.231 4.340 0.009 0.000 0.200 205 Q C 1.295 177.022 176.000 -0.456 0.000 0.964 205 Q CA 1.677 57.267 55.803 -0.355 0.000 0.855 205 Q CB 0.026 28.357 28.738 -0.679 0.000 0.918 205 Q HN 0.454 nan 8.270 nan 0.000 0.444 206 F N -1.423 118.574 119.950 0.078 0.000 2.680 206 F HA 0.226 4.758 4.527 0.008 0.000 0.290 206 F C 0.561 176.398 175.800 0.061 0.000 1.114 206 F CA -0.638 57.394 58.000 0.054 0.000 1.333 206 F CB 0.827 39.847 39.000 0.034 0.000 1.091 206 F HN -0.107 nan 8.300 nan 0.000 0.606 207 D N 0.232 120.784 120.400 0.254 0.000 2.269 207 D HA 0.252 4.897 4.640 0.009 0.000 0.244 207 D C 0.352 176.800 176.300 0.246 0.000 0.992 207 D CA -0.556 53.561 54.000 0.195 0.000 0.894 207 D CB 1.325 42.210 40.800 0.142 0.000 1.248 207 D HN 0.093 nan 8.370 nan 0.000 0.468 208 R N 1.532 122.129 120.500 0.162 0.000 2.507 208 R HA 0.277 4.622 4.340 0.009 0.000 0.298 208 R C -0.138 176.251 176.300 0.148 0.000 0.999 208 R CA -0.462 55.695 56.100 0.096 0.000 1.082 208 R CB 0.219 30.524 30.300 0.008 0.000 1.246 208 R HN 0.131 nan 8.270 nan 0.000 0.553 209 K N 0.916 121.466 120.400 0.249 0.000 2.543 209 K HA 0.445 4.770 4.320 0.009 0.000 0.255 209 K C -1.890 174.730 176.600 0.033 0.000 0.934 209 K CA -0.694 55.685 56.287 0.154 0.000 0.810 209 K CB 2.002 34.533 32.500 0.052 0.000 1.315 209 K HN 0.075 nan 8.250 nan 0.000 0.433 210 L N 3.430 124.541 121.223 -0.188 0.000 2.434 210 L HA 0.617 4.962 4.340 0.009 0.000 0.260 210 L C -1.264 175.331 176.870 -0.457 0.000 0.983 210 L CA -1.283 53.283 54.840 -0.458 0.000 0.820 210 L CB 2.486 43.977 42.059 -0.946 0.000 1.361 210 L HN 0.461 nan 8.230 nan 0.000 0.410 211 V N 3.451 123.203 119.914 -0.270 0.000 2.540 211 V HA 0.503 4.628 4.120 0.009 0.000 0.302 211 V C -0.262 175.816 176.094 -0.026 0.000 1.035 211 V CA -0.422 61.820 62.300 -0.096 0.000 0.873 211 V CB 2.279 34.082 31.823 -0.034 0.000 0.992 211 V HN 0.456 nan 8.190 nan 0.000 0.428 212 I N 4.048 124.683 120.570 0.108 0.000 2.362 212 I HA 0.519 4.694 4.170 0.009 0.000 0.289 212 I C -0.151 176.084 176.117 0.196 0.000 0.994 212 I CA -0.290 61.101 61.300 0.152 0.000 1.158 212 I CB 1.697 39.820 38.000 0.204 0.000 1.315 212 I HN 0.676 nan 8.210 nan 0.000 0.451 213 E N 6.095 126.406 120.200 0.185 0.000 2.222 213 E HA 0.256 4.612 4.350 0.009 0.000 0.267 213 E C -0.899 175.798 176.600 0.161 0.000 0.884 213 E CA -0.766 55.746 56.400 0.188 0.000 0.764 213 E CB 1.963 31.752 29.700 0.148 0.000 1.169 213 E HN 0.547 nan 8.360 nan 0.000 0.413 214 Q N 2.321 122.178 119.800 0.095 0.000 2.311 214 Q HA 0.232 4.578 4.340 0.009 0.000 0.272 214 Q C -0.035 176.004 176.000 0.065 0.000 1.012 214 Q CA -0.003 55.827 55.803 0.046 0.000 0.891 214 Q CB 0.738 29.466 28.738 -0.016 0.000 1.201 214 Q HN 0.683 nan 8.270 nan 0.000 0.391 215 G N 2.250 111.144 108.800 0.156 0.000 2.432 215 G HA2 0.319 4.285 3.960 0.009 0.000 0.239 215 G HA3 0.319 4.285 3.960 0.009 0.000 0.239 215 G C -1.055 173.840 174.900 -0.009 0.000 1.291 215 G CA -0.383 44.859 45.100 0.238 0.000 0.863 215 G HN 0.529 nan 8.290 nan 0.000 0.560 216 V N 2.289 122.109 119.914 -0.158 0.000 3.078 216 V HA 0.527 4.653 4.120 0.009 0.000 0.311 216 V C -1.202 174.775 176.094 -0.195 0.000 1.138 216 V CA -1.318 60.847 62.300 -0.225 0.000 1.007 216 V CB 2.459 34.040 31.823 -0.402 0.000 1.045 216 V HN 0.747 nan 8.190 nan 0.000 0.432 217 N N 3.913 122.553 118.700 -0.101 0.000 2.469 217 N HA 0.791 5.537 4.740 0.009 0.000 0.253 217 N C -0.550 174.947 175.510 -0.022 0.000 0.970 217 N CA 0.024 53.045 53.050 -0.047 0.000 0.940 217 N CB 1.669 40.159 38.487 0.004 0.000 1.128 217 N HN 0.985 nan 8.380 nan 0.000 0.503 218 A N 2.038 124.852 122.820 -0.009 0.000 2.601 218 A HA 0.568 4.893 4.320 0.009 0.000 0.291 218 A C -0.723 176.948 177.584 0.145 0.000 1.075 218 A CA -0.807 51.279 52.037 0.081 0.000 0.671 218 A CB 1.518 20.588 19.000 0.117 0.000 1.277 218 A HN 0.513 nan 8.150 nan 0.000 0.417 219 R N 0.561 121.159 120.500 0.164 0.000 2.531 219 R HA 0.435 4.780 4.340 0.009 0.000 0.273 219 R C -0.717 175.718 176.300 0.225 0.000 1.070 219 R CA -0.247 55.946 56.100 0.155 0.000 1.112 219 R CB 0.792 31.151 30.300 0.099 0.000 1.049 219 R HN 0.714 nan 8.270 nan 0.000 0.508 220 E N 2.636 122.937 120.200 0.169 0.000 2.081 220 E HA 0.224 4.579 4.350 0.009 0.000 0.281 220 E C -0.432 176.209 176.600 0.068 0.000 0.986 220 E CA -0.293 56.175 56.400 0.112 0.000 0.796 220 E CB 0.940 30.685 29.700 0.075 0.000 1.085 220 E HN 0.193 nan 8.360 nan 0.000 0.398 221 I N 2.655 123.272 120.570 0.078 0.000 2.530 221 I HA 0.333 4.508 4.170 0.009 0.000 0.297 221 I C 0.147 176.349 176.117 0.142 0.000 1.011 221 I CA -0.633 60.717 61.300 0.084 0.000 1.107 221 I CB 1.598 39.633 38.000 0.059 0.000 1.285 221 I HN 0.502 nan 8.210 nan 0.000 0.436 222 E N 4.118 124.379 120.200 0.101 0.000 2.317 222 E HA 0.681 5.037 4.350 0.009 0.000 0.270 222 E C -1.429 175.220 176.600 0.081 0.000 0.885 222 E CA -0.775 55.698 56.400 0.121 0.000 0.760 222 E CB 3.326 33.063 29.700 0.063 0.000 1.227 222 E HN 0.233 nan 8.360 nan 0.000 0.434 223 V N 1.231 121.218 119.914 0.121 0.000 2.656 223 V HA 0.623 4.748 4.120 0.009 0.000 0.307 223 V C -0.528 175.555 176.094 -0.019 0.000 1.051 223 V CA -0.825 61.482 62.300 0.011 0.000 0.893 223 V CB 1.705 33.566 31.823 0.065 0.000 0.999 223 V HN 0.803 nan 8.190 nan 0.000 0.426 224 A N 3.740 126.425 122.820 -0.225 0.000 2.290 224 A HA 0.844 5.170 4.320 0.009 0.000 0.310 224 A C -0.517 176.977 177.584 -0.150 0.000 1.202 224 A CA -0.507 51.364 52.037 -0.276 0.000 0.837 224 A CB 1.472 19.946 19.000 -0.878 0.000 1.139 224 A HN 1.347 nan 8.150 nan 0.000 0.509 225 V N 3.554 123.618 119.914 0.250 0.000 2.735 225 V HA 0.856 4.982 4.120 0.009 0.000 0.310 225 V C -1.488 174.896 176.094 0.484 0.000 1.061 225 V CA -0.772 61.699 62.300 0.285 0.000 0.913 225 V CB 1.604 33.466 31.823 0.066 0.000 1.005 225 V HN 1.045 nan 8.190 nan 0.000 0.428 226 L N 5.875 127.308 121.223 0.349 0.000 2.410 226 L HA 1.096 5.441 4.340 0.009 0.000 0.270 226 L C -0.080 176.767 176.870 -0.038 0.000 0.983 226 L CA 1.093 56.058 54.840 0.208 0.000 0.822 226 L CB 1.597 43.648 42.059 -0.013 0.000 1.285 226 L HN 1.471 nan 8.230 nan 0.000 0.409 227 G N 3.066 111.863 108.800 -0.006 0.000 2.369 227 G HA2 0.041 4.006 3.960 0.009 0.000 0.295 227 G HA3 0.041 4.006 3.960 0.009 0.000 0.295 227 G C -0.936 174.047 174.900 0.138 0.000 1.298 227 G CA -0.223 44.870 45.100 -0.011 0.000 0.940 227 G HN 0.589 nan 8.290 nan 0.000 0.536 228 N N -0.686 118.087 118.700 0.122 0.000 2.784 228 N HA 0.175 4.920 4.740 0.009 0.000 0.227 228 N C 1.088 176.674 175.510 0.126 0.000 1.109 228 N CA 0.783 53.934 53.050 0.168 0.000 1.184 228 N CB -0.018 38.519 38.487 0.084 0.000 1.554 228 N HN 0.427 nan 8.380 nan 0.000 0.589 229 D N -0.595 119.800 120.400 -0.008 0.000 2.305 229 D HA 0.043 4.689 4.640 0.009 0.000 0.206 229 D C -0.214 175.671 176.300 -0.692 0.000 0.974 229 D CA 0.773 54.587 54.000 -0.310 0.000 0.871 229 D CB 0.154 40.715 40.800 -0.398 0.000 0.947 229 D HN 0.338 nan 8.370 nan 0.000 0.516 230 Y N 0.875 121.179 120.300 0.006 0.000 2.658 230 Y HA 0.291 4.847 4.550 0.010 0.000 0.362 230 Y C -2.098 173.750 175.900 -0.086 0.000 1.017 230 Y CA -2.206 55.877 58.100 -0.029 0.000 1.134 230 Y CB 0.724 39.170 38.460 -0.023 0.000 1.144 230 Y HN -0.148 nan 8.280 nan 0.000 0.655 231 P HA 0.145 nan 4.420 nan 0.000 0.272 231 P C -0.453 176.762 177.300 -0.140 0.000 1.223 231 P CA -0.030 62.889 63.100 -0.302 0.000 0.784 231 P CB 1.696 32.896 31.700 -0.834 0.000 0.923 232 E N -0.063 120.101 120.200 -0.061 0.000 2.312 232 E HA 0.675 5.030 4.350 0.009 0.000 0.267 232 E C -0.970 175.698 176.600 0.114 0.000 0.894 232 E CA -1.114 55.317 56.400 0.052 0.000 0.773 232 E CB 2.363 32.157 29.700 0.156 0.000 1.241 232 E HN 0.517 nan 8.360 nan 0.000 0.432 233 A N 1.027 123.821 122.820 -0.043 0.000 2.374 233 A HA 0.647 4.972 4.320 0.009 0.000 0.317 233 A C -0.132 177.152 177.584 -0.499 0.000 1.094 233 A CA -0.676 51.235 52.037 -0.210 0.000 0.765 233 A CB 1.296 20.181 19.000 -0.190 0.000 1.268 233 A HN 0.596 nan 8.150 nan 0.000 0.438 234 T N -1.424 112.683 114.554 -0.745 0.000 2.881 234 T HA 0.512 4.867 4.350 0.009 0.000 0.278 234 T C -0.109 174.263 174.700 -0.547 0.000 0.982 234 T CA -0.487 61.103 62.100 -0.850 0.000 0.989 234 T CB 0.334 68.576 68.868 -1.043 0.000 1.058 234 T HN 0.524 nan 8.240 nan 0.000 0.529 235 W N 1.796 122.918 121.300 -0.296 0.000 2.170 235 W HA 0.327 4.992 4.660 0.009 0.000 0.342 235 W C -2.054 174.337 176.519 -0.213 0.000 1.294 235 W CA -1.750 55.470 57.345 -0.208 0.000 1.246 235 W CB -0.151 29.215 29.460 -0.157 0.000 1.156 235 W HN 0.516 nan 8.180 nan 0.000 0.572 236 P HA 0.220 nan 4.420 nan 0.000 0.274 236 P C 0.038 177.338 177.300 -0.001 0.000 1.231 236 P CA -0.152 62.945 63.100 -0.004 0.000 0.790 236 P CB 0.813 32.496 31.700 -0.029 0.000 0.951 237 G N 0.177 108.966 108.800 -0.018 0.000 2.644 237 G HA2 0.565 4.531 3.960 0.009 0.000 0.307 237 G HA3 0.565 4.531 3.960 0.009 0.000 0.307 237 G C -1.482 173.418 174.900 0.000 0.000 1.250 237 G CA -0.569 44.523 45.100 -0.014 0.000 0.996 237 G HN 0.519 nan 8.290 nan 0.000 0.489 238 E N -0.623 119.577 120.200 0.000 0.000 2.222 238 E HA 0.512 4.867 4.350 0.009 0.000 0.267 238 E C -1.210 175.396 176.600 0.010 0.000 0.884 238 E CA -0.675 55.731 56.400 0.010 0.000 0.764 238 E CB 2.284 31.989 29.700 0.007 0.000 1.169 238 E HN 0.204 nan 8.360 nan 0.000 0.413 239 V N 5.102 125.028 119.914 0.019 0.000 2.364 239 V HA 0.314 4.439 4.120 0.009 0.000 0.272 239 V C 0.073 176.176 176.094 0.016 0.000 1.036 239 V CA -0.567 61.743 62.300 0.016 0.000 0.880 239 V CB 0.806 32.643 31.823 0.022 0.000 0.991 239 V HN 0.530 nan 8.190 nan 0.000 0.460 240 V N 3.034 122.945 119.914 -0.004 0.000 2.815 240 V HA 0.680 4.806 4.120 0.009 0.000 0.314 240 V C 0.715 176.787 176.094 -0.036 0.000 1.064 240 V CA -0.771 61.517 62.300 -0.019 0.000 0.952 240 V CB 2.037 33.831 31.823 -0.048 0.000 1.020 240 V HN 0.531 nan 8.190 nan 0.000 0.439 241 K N 1.014 121.391 120.400 -0.038 0.000 2.217 241 K HA 0.227 4.553 4.320 0.009 0.000 0.202 241 K C 0.120 176.640 176.600 -0.133 0.000 1.051 241 K CA 1.425 57.684 56.287 -0.046 0.000 0.952 241 K CB -0.286 32.214 32.500 0.001 0.000 0.736 241 K HN 1.023 nan 8.250 nan 0.000 0.453 242 D N -2.307 117.949 120.400 -0.240 0.000 2.927 242 D HA 0.059 4.704 4.640 0.009 0.000 0.219 242 D C 0.588 176.669 176.300 -0.366 0.000 1.248 242 D CA -0.262 53.489 54.000 -0.415 0.000 0.861 242 D CB 1.634 41.882 40.800 -0.920 0.000 1.677 242 D HN -0.183 nan 8.370 nan 0.000 0.511 243 V N 1.521 121.282 119.914 -0.254 0.000 2.626 243 V HA 0.073 4.198 4.120 0.009 0.000 0.252 243 V C 1.723 177.727 176.094 -0.150 0.000 1.067 243 V CA 1.698 63.904 62.300 -0.157 0.000 1.081 243 V CB -0.762 31.003 31.823 -0.097 0.000 0.686 243 V HN 0.540 nan 8.190 nan 0.000 0.468 244 A N 0.040 122.725 122.820 -0.226 0.000 2.132 244 A HA 0.545 4.870 4.320 0.009 0.000 0.213 244 A C 0.815 178.441 177.584 0.070 0.000 1.154 244 A CA 0.930 52.931 52.037 -0.061 0.000 0.753 244 A CB -0.292 18.732 19.000 0.040 0.000 0.826 244 A HN 0.949 nan 8.150 nan 0.000 0.469 259 L N 1.856 123.074 121.223 -0.008 0.000 2.334 259 L HA 0.576 4.921 4.340 0.009 0.000 0.275 259 L C -0.515 176.350 176.870 -0.009 0.000 1.036 259 L CA -0.205 54.635 54.840 -0.000 0.000 0.807 259 L CB 1.183 43.250 42.059 0.015 0.000 1.231 259 L HN 0.571 nan 8.230 nan 0.000 0.438 260 K N 2.920 123.314 120.400 -0.011 0.000 2.507 260 K HA 0.823 5.148 4.320 0.009 0.000 0.252 260 K C -1.322 175.267 176.600 -0.018 0.000 0.943 260 K CA -0.485 55.792 56.287 -0.017 0.000 0.808 260 K CB 1.857 34.343 32.500 -0.022 0.000 1.142 260 K HN 0.399 nan 8.250 nan 0.000 0.426 261 I N 3.569 124.126 120.570 -0.022 0.000 2.512 261 I HA 0.320 4.496 4.170 0.009 0.000 0.287 261 I C -2.106 173.991 176.117 -0.034 0.000 1.069 261 I CA -2.085 59.199 61.300 -0.026 0.000 1.056 261 I CB 1.979 39.964 38.000 -0.026 0.000 1.229 261 I HN 0.646 nan 8.210 nan 0.000 0.429 262 P HA 0.337 nan 4.420 nan 0.000 0.275 262 P C -0.560 176.711 177.300 -0.048 0.000 1.266 262 P CA -0.472 62.599 63.100 -0.048 0.000 0.793 262 P CB 0.744 32.383 31.700 -0.102 0.000 1.074 263 A N 0.477 123.273 122.820 -0.040 0.000 2.354 263 A HA 0.157 4.482 4.320 0.009 0.000 0.269 263 A C 0.258 177.809 177.584 -0.054 0.000 1.109 263 A CA -0.357 51.659 52.037 -0.036 0.000 0.800 263 A CB -0.259 18.728 19.000 -0.021 0.000 1.045 263 A HN 0.493 nan 8.150 nan 0.000 0.489 264 D N 2.150 122.523 120.400 -0.045 0.000 2.489 264 D HA 0.360 5.006 4.640 0.009 0.000 0.237 264 D C -0.629 175.645 176.300 -0.044 0.000 1.212 264 D CA 0.769 54.739 54.000 -0.051 0.000 1.058 264 D CB -0.589 40.189 40.800 -0.037 0.000 1.098 264 D HN 0.403 nan 8.370 nan 0.000 0.509 265 L N 1.710 122.897 121.223 -0.060 0.000 2.371 265 L HA 0.333 4.678 4.340 0.009 0.000 0.262 265 L C 0.130 176.960 176.870 -0.066 0.000 1.006 265 L CA -1.275 53.534 54.840 -0.052 0.000 0.818 265 L CB 2.032 44.063 42.059 -0.047 0.000 1.354 265 L HN -0.034 nan 8.230 nan 0.000 0.415 266 D N 0.960 121.328 120.400 -0.052 0.000 2.506 266 D HA -0.043 4.602 4.640 0.009 0.000 0.234 266 D C 0.958 177.224 176.300 -0.057 0.000 1.143 266 D CA 0.384 54.351 54.000 -0.054 0.000 0.871 266 D CB 0.864 41.641 40.800 -0.039 0.000 1.190 266 D HN 0.529 nan 8.370 nan 0.000 0.459 267 E N 1.180 121.339 120.200 -0.069 0.000 2.095 267 E HA -0.319 4.036 4.350 0.009 0.000 0.212 267 E C 1.500 178.107 176.600 0.012 0.000 1.044 267 E CA 1.936 58.305 56.400 -0.051 0.000 0.857 267 E CB 0.103 29.773 29.700 -0.048 0.000 0.764 267 E HN 0.693 nan 8.360 nan 0.000 0.462 268 D N -0.351 120.048 120.400 -0.002 0.000 2.219 268 D HA -0.129 4.517 4.640 0.009 0.000 0.205 268 D C 1.963 178.253 176.300 -0.015 0.000 0.970 268 D CA 0.972 54.972 54.000 0.000 0.000 0.851 268 D CB -0.107 40.687 40.800 -0.011 0.000 0.943 268 D HN 0.185 nan 8.370 nan 0.000 0.488 269 V N 1.019 120.916 119.914 -0.028 0.000 2.379 269 V HA -0.222 3.903 4.120 0.009 0.000 0.245 269 V C 2.785 178.841 176.094 -0.062 0.000 1.044 269 V CA 1.493 63.759 62.300 -0.057 0.000 1.036 269 V CB -0.598 31.190 31.823 -0.058 0.000 0.664 269 V HN 0.160 nan 8.190 nan 0.000 0.453 270 Q N -0.278 119.520 119.800 -0.003 0.000 2.096 270 Q HA -0.204 4.141 4.340 0.009 0.000 0.204 270 Q C 2.323 178.366 176.000 0.072 0.000 0.982 270 Q CA 1.691 57.538 55.803 0.074 0.000 0.850 270 Q CB -0.296 28.580 28.738 0.230 0.000 0.901 270 Q HN 0.528 nan 8.270 nan 0.000 0.422 271 L N -0.040 121.241 121.223 0.097 0.000 2.046 271 L HA -0.183 4.163 4.340 0.009 0.000 0.208 271 L C 2.459 179.293 176.870 -0.059 0.000 1.077 271 L CA 1.246 56.103 54.840 0.029 0.000 0.747 271 L CB -0.553 41.540 42.059 0.055 0.000 0.896 271 L HN 0.251 nan 8.230 nan 0.000 0.432 272 T N 0.142 114.653 114.554 -0.071 0.000 2.746 272 T HA -0.161 4.195 4.350 0.009 0.000 0.267 272 T C 1.960 176.550 174.700 -0.183 0.000 1.039 272 T CA 1.193 63.229 62.100 -0.106 0.000 1.142 272 T CB -0.244 68.562 68.868 -0.102 0.000 0.866 272 T HN 0.177 nan 8.240 nan 0.000 0.444 273 L N 0.346 121.404 121.223 -0.274 0.000 2.046 273 L HA -0.100 4.245 4.340 0.009 0.000 0.208 273 L C 2.916 179.587 176.870 -0.331 0.000 1.077 273 L CA 1.393 55.920 54.840 -0.522 0.000 0.747 273 L CB -0.452 41.265 42.059 -0.570 0.000 0.896 273 L HN 0.172 nan 8.230 nan 0.000 0.432 274 R N 0.039 120.414 120.500 -0.209 0.000 2.081 274 R HA -0.167 4.179 4.340 0.009 0.000 0.235 274 R C 2.002 178.238 176.300 -0.108 0.000 1.131 274 R CA 1.977 57.971 56.100 -0.177 0.000 0.960 274 R CB -0.496 29.651 30.300 -0.256 0.000 0.856 274 R HN 0.489 nan 8.270 nan 0.000 0.436 275 N N 0.072 118.715 118.700 -0.095 0.000 2.216 275 N HA -0.069 4.676 4.740 0.009 0.000 0.183 275 N C 1.780 177.289 175.510 -0.001 0.000 1.017 275 N CA 0.986 54.007 53.050 -0.049 0.000 0.861 275 N CB 0.027 38.485 38.487 -0.047 0.000 0.986 275 N HN 0.135 nan 8.380 nan 0.000 0.428 276 M N 0.360 119.964 119.600 0.007 0.000 2.175 276 M HA -0.074 4.411 4.480 0.009 0.000 0.264 276 M C 2.273 178.685 176.300 0.187 0.000 1.063 276 M CA 1.012 56.372 55.300 0.100 0.000 1.119 276 M CB -0.185 32.514 32.600 0.165 0.000 1.377 276 M HN 0.251 nan 8.290 nan 0.000 0.415 277 A N 0.600 123.560 122.820 0.233 0.000 1.877 277 A HA -0.132 4.193 4.320 0.009 0.000 0.216 277 A C 2.083 179.763 177.584 0.160 0.000 1.186 277 A CA 1.357 53.533 52.037 0.233 0.000 0.620 277 A CB -0.916 18.202 19.000 0.196 0.000 0.822 277 A HN 0.437 nan 8.150 nan 0.000 0.443 278 L N -0.621 120.654 121.223 0.087 0.000 2.046 278 L HA -0.193 4.152 4.340 0.009 0.000 0.208 278 L C 2.757 179.711 176.870 0.139 0.000 1.077 278 L CA 1.372 56.253 54.840 0.069 0.000 0.747 278 L CB -0.516 41.541 42.059 -0.003 0.000 0.896 278 L HN 0.415 nan 8.230 nan 0.000 0.432 279 E N 0.097 120.362 120.200 0.107 0.000 2.051 279 E HA -0.222 4.134 4.350 0.009 0.000 0.192 279 E C 2.285 178.972 176.600 0.146 0.000 0.991 279 E CA 1.419 57.883 56.400 0.106 0.000 0.799 279 E CB -0.188 29.553 29.700 0.069 0.000 0.748 279 E HN 0.474 nan 8.360 nan 0.000 0.449 280 A N 0.926 123.826 122.820 0.134 0.000 1.908 280 A HA -0.198 4.127 4.320 0.009 0.000 0.218 280 A C 2.084 179.803 177.584 0.224 0.000 1.181 280 A CA 1.356 53.485 52.037 0.152 0.000 0.627 280 A CB -0.924 18.065 19.000 -0.018 0.000 0.818 280 A HN 0.312 nan 8.150 nan 0.000 0.445 281 F N 0.463 120.465 119.950 0.087 0.000 2.126 281 F HA -0.181 4.353 4.527 0.011 0.000 0.299 281 F C 2.196 178.035 175.800 0.065 0.000 1.096 281 F CA 2.201 60.251 58.000 0.082 0.000 1.255 281 F CB -0.021 39.027 39.000 0.079 0.000 0.997 281 F HN 0.127 nan 8.300 nan 0.000 0.479 282 K N -0.397 120.197 120.400 0.323 0.000 2.116 282 K HA -0.168 4.157 4.320 0.009 0.000 0.203 282 K C 1.956 178.613 176.600 0.096 0.000 1.052 282 K CA 1.338 57.744 56.287 0.199 0.000 0.952 282 K CB -0.194 32.407 32.500 0.168 0.000 0.729 282 K HN 0.159 nan 8.250 nan 0.000 0.446 283 E N 0.614 120.884 120.200 0.117 0.000 2.047 283 E HA -0.134 4.221 4.350 0.009 0.000 0.191 283 E C 1.773 178.416 176.600 0.071 0.000 0.987 283 E CA 1.967 58.438 56.400 0.118 0.000 0.799 283 E CB -0.159 29.647 29.700 0.177 0.000 0.752 283 E HN 0.321 nan 8.360 nan 0.000 0.449 284 T N -2.335 112.249 114.554 0.050 0.000 3.085 284 T HA -0.048 4.307 4.350 0.009 0.000 0.263 284 T C 0.423 175.063 174.700 -0.099 0.000 1.127 284 T CA 0.763 62.846 62.100 -0.029 0.000 1.103 284 T CB -0.167 68.686 68.868 -0.026 0.000 0.921 284 T HN 0.179 nan 8.240 nan 0.000 0.510 285 D N 0.033 120.356 120.400 -0.128 0.000 2.767 285 D HA -0.133 4.512 4.640 0.009 0.000 0.239 285 D C -0.321 175.813 176.300 -0.278 0.000 1.103 285 D CA -0.039 53.870 54.000 -0.152 0.000 0.710 285 D CB -2.032 38.724 40.800 -0.074 0.000 1.084 285 D HN 0.618 nan 8.370 nan 0.000 0.435 286 C N 0.036 118.975 119.300 -0.602 0.000 2.639 286 C HA 0.643 5.108 4.460 0.009 0.000 0.360 286 C C 1.090 175.757 174.990 -0.539 0.000 1.351 286 C CA -0.283 58.298 59.018 -0.728 0.000 2.408 286 C CB 1.223 28.224 27.740 -1.232 0.000 2.517 286 C HN 0.470 nan 8.230 nan 0.000 0.696 287 S N -0.316 115.242 115.700 -0.237 0.000 2.538 287 S HA 0.654 5.130 4.470 0.009 0.000 0.288 287 S C 0.637 175.273 174.600 0.060 0.000 1.108 287 S CA 0.463 58.654 58.200 -0.014 0.000 0.971 287 S CB 1.616 64.785 63.200 -0.052 0.000 1.041 287 S HN 1.476 nan 8.310 nan 0.000 0.483 288 G N 2.202 111.091 108.800 0.149 0.000 5.155 288 G HA2 -0.229 3.736 3.960 0.009 0.000 0.239 288 G HA3 -0.229 3.736 3.960 0.009 0.000 0.239 288 G C -0.213 174.818 174.900 0.219 0.000 1.409 288 G CA 0.591 45.742 45.100 0.083 0.000 0.927 288 G HN 1.437 nan 8.290 nan 0.000 0.710 289 L N -3.264 118.113 121.223 0.256 0.000 2.568 289 L HA 0.981 5.327 4.340 0.009 0.000 0.257 289 L C -0.972 176.119 176.870 0.369 0.000 1.024 289 L CA -1.264 53.790 54.840 0.357 0.000 0.854 289 L CB 2.164 44.244 42.059 0.035 0.000 1.460 289 L HN 1.000 nan 8.230 nan 0.000 0.409 290 V N 0.645 120.857 119.914 0.497 0.000 3.098 290 V HA 0.541 4.666 4.120 0.009 0.000 0.294 290 V C -1.365 174.998 176.094 0.448 0.000 1.351 290 V CA -0.438 62.078 62.300 0.359 0.000 0.999 290 V CB 2.824 34.839 31.823 0.320 0.000 1.104 290 V HN 0.929 nan 8.190 nan 0.000 0.438 291 R N 3.242 123.935 120.500 0.322 0.000 2.338 291 R HA 0.818 5.163 4.340 0.009 0.000 0.317 291 R C -0.469 175.912 176.300 0.135 0.000 0.968 291 R CA -0.095 56.176 56.100 0.285 0.000 0.849 291 R CB 1.629 32.105 30.300 0.293 0.000 1.128 291 R HN 0.912 nan 8.270 nan 0.000 0.448 292 A N 4.263 127.139 122.820 0.093 0.000 2.260 292 A HA 0.328 4.654 4.320 0.009 0.000 0.314 292 A C -1.108 176.373 177.584 -0.171 0.000 1.257 292 A CA -0.745 51.230 52.037 -0.103 0.000 0.871 292 A CB 0.718 19.668 19.000 -0.083 0.000 1.166 292 A HN 0.694 nan 8.150 nan 0.000 0.522 293 D N 1.722 121.915 120.400 -0.344 0.000 2.217 293 D HA 0.645 5.291 4.640 0.009 0.000 0.243 293 D C -0.796 175.162 176.300 -0.571 0.000 1.054 293 D CA 0.393 54.224 54.000 -0.283 0.000 0.838 293 D CB 1.168 41.831 40.800 -0.228 0.000 1.162 293 D HN 0.297 nan 8.370 nan 0.000 0.472 294 F N 0.427 120.234 119.950 -0.239 0.000 2.611 294 F HA 0.520 5.053 4.527 0.010 0.000 0.324 294 F C -0.069 175.561 175.800 -0.284 0.000 1.061 294 F CA -1.090 56.776 58.000 -0.223 0.000 0.954 294 F CB 1.218 40.161 39.000 -0.095 0.000 1.301 294 F HN 0.132 nan 8.300 nan 0.000 0.482 295 F N 0.952 121.056 119.950 0.256 0.000 2.421 295 F HA 0.686 5.218 4.527 0.008 0.000 0.337 295 F C -0.444 175.491 175.800 0.225 0.000 1.105 295 F CA -1.038 57.082 58.000 0.199 0.000 1.049 295 F CB 1.734 40.835 39.000 0.167 0.000 1.139 295 F HN -0.048 nan 8.300 nan 0.000 0.479 296 V N 2.082 122.205 119.914 0.349 0.000 2.482 296 V HA 0.279 4.405 4.120 0.009 0.000 0.295 296 V C -0.058 176.140 176.094 0.173 0.000 1.026 296 V CA -0.920 61.500 62.300 0.201 0.000 0.856 296 V CB 1.751 33.632 31.823 0.097 0.000 1.001 296 V HN 0.883 nan 8.190 nan 0.000 0.424 297 T N 0.873 115.525 114.554 0.164 0.000 2.788 297 T HA 0.276 4.631 4.350 0.009 0.000 0.287 297 T C 1.186 175.932 174.700 0.078 0.000 1.007 297 T CA -0.016 62.159 62.100 0.125 0.000 1.005 297 T CB 1.126 70.079 68.868 0.142 0.000 1.012 297 T HN 0.714 nan 8.240 nan 0.000 0.530 298 E N 0.797 121.034 120.200 0.062 0.000 2.160 298 E HA -0.116 4.239 4.350 0.009 0.000 0.195 298 E C 0.874 177.494 176.600 0.033 0.000 0.991 298 E CA 1.460 57.886 56.400 0.043 0.000 0.810 298 E CB -0.780 28.943 29.700 0.038 0.000 0.742 298 E HN 0.890 nan 8.360 nan 0.000 0.466 299 D N -0.009 120.414 120.400 0.037 0.000 2.538 299 D HA 0.067 4.712 4.640 0.009 0.000 0.234 299 D C -0.367 175.944 176.300 0.018 0.000 1.191 299 D CA -0.489 53.527 54.000 0.026 0.000 0.828 299 D CB -0.575 40.243 40.800 0.029 0.000 0.981 299 D HN -0.028 nan 8.370 nan 0.000 0.490 300 N N 0.371 119.082 118.700 0.018 0.000 2.725 300 N HA -0.211 4.535 4.740 0.009 0.000 0.249 300 N C -0.763 174.731 175.510 -0.027 0.000 1.103 300 N CA 0.611 53.660 53.050 -0.002 0.000 0.707 300 N CB -1.159 37.319 38.487 -0.015 0.000 1.043 300 N HN 0.607 nan 8.380 nan 0.000 0.553 301 Q N 0.135 119.925 119.800 -0.016 0.000 2.304 301 Q HA 0.399 4.744 4.340 0.009 0.000 0.260 301 Q C 0.464 176.364 176.000 -0.167 0.000 0.965 301 Q CA 0.285 56.023 55.803 -0.109 0.000 0.898 301 Q CB 0.919 29.623 28.738 -0.057 0.000 1.196 301 Q HN 0.317 nan 8.270 nan 0.000 0.402 302 I N 2.769 123.154 120.570 -0.308 0.000 2.392 302 I HA 0.330 4.505 4.170 0.009 0.000 0.295 302 I C -0.959 174.920 176.117 -0.396 0.000 0.985 302 I CA -0.699 60.477 61.300 -0.208 0.000 1.221 302 I CB 0.787 38.703 38.000 -0.139 0.000 1.366 302 I HN 0.510 nan 8.210 nan 0.000 0.467 303 Y N 5.455 125.884 120.300 0.216 0.000 2.421 303 Y HA 0.462 5.017 4.550 0.008 0.000 0.339 303 Y C -0.207 175.808 175.900 0.192 0.000 0.996 303 Y CA -0.701 57.523 58.100 0.207 0.000 1.046 303 Y CB 1.910 40.512 38.460 0.237 0.000 1.226 303 Y HN 0.401 nan 8.280 nan 0.000 0.445 304 I N 2.586 123.253 120.570 0.161 0.000 2.529 304 I HA 0.084 4.259 4.170 0.009 0.000 0.284 304 I C 0.363 176.351 176.117 -0.216 0.000 1.082 304 I CA 0.358 61.483 61.300 -0.291 0.000 1.406 304 I CB 0.825 38.433 38.000 -0.652 0.000 1.405 304 I HN 0.848 nan 8.210 nan 0.000 0.548 305 N N 5.366 123.838 118.700 -0.380 0.000 2.511 305 N HA 0.083 4.828 4.740 0.009 0.000 0.190 305 N C -0.745 174.683 175.510 -0.138 0.000 1.037 305 N CA 0.753 53.636 53.050 -0.278 0.000 0.895 305 N CB 0.419 38.507 38.487 -0.664 0.000 1.149 305 N HN 0.765 nan 8.380 nan 0.000 0.437 306 E N -2.067 118.014 120.200 -0.197 0.000 2.417 306 E HA 0.234 4.589 4.350 0.009 0.000 0.280 306 E C -1.506 175.079 176.600 -0.025 0.000 1.112 306 E CA -0.889 55.531 56.400 0.034 0.000 0.863 306 E CB 0.629 30.329 29.700 -0.000 0.000 1.346 306 E HN 0.082 nan 8.360 nan 0.000 0.443 307 T N -0.123 114.524 114.554 0.154 0.000 2.929 307 T HA 0.490 4.845 4.350 0.009 0.000 0.284 307 T C -0.231 174.497 174.700 0.047 0.000 1.014 307 T CA -0.927 61.229 62.100 0.092 0.000 1.051 307 T CB 1.076 70.047 68.868 0.172 0.000 1.028 307 T HN 0.435 nan 8.240 nan 0.000 0.485 308 N N 0.312 119.042 118.700 0.050 0.000 2.531 308 N HA 0.463 5.208 4.740 0.009 0.000 0.268 308 N C 0.475 176.013 175.510 0.046 0.000 1.023 308 N CA -0.655 52.420 53.050 0.041 0.000 0.896 308 N CB 1.449 39.967 38.487 0.051 0.000 1.233 308 N HN 0.787 nan 8.380 nan 0.000 0.512 309 A N 3.457 126.285 122.820 0.014 0.000 2.167 309 A HA 0.099 4.424 4.320 0.009 0.000 0.214 309 A C 0.599 178.169 177.584 -0.024 0.000 1.151 309 A CA 0.832 52.865 52.037 -0.007 0.000 0.735 309 A CB -0.060 18.922 19.000 -0.031 0.000 0.802 309 A HN 0.616 nan 8.150 nan 0.000 0.467 310 M N 0.846 120.438 119.600 -0.013 0.000 3.053 310 M HA 0.263 4.749 4.480 0.009 0.000 0.293 310 M C -3.123 173.183 176.300 0.009 0.000 1.470 310 M CA -1.735 53.550 55.300 -0.026 0.000 0.582 310 M CB 0.206 32.798 32.600 -0.012 0.000 1.435 310 M HN -0.052 nan 8.290 nan 0.000 0.451 311 P HA 0.189 nan 4.420 nan 0.000 0.272 311 P C 0.622 178.019 177.300 0.161 0.000 1.230 311 P CA 0.210 63.372 63.100 0.102 0.000 0.788 311 P CB 0.640 32.444 31.700 0.173 0.000 0.949 312 G N 0.403 109.310 108.800 0.178 0.000 2.224 312 G HA2 0.010 3.976 3.960 0.009 0.000 0.239 312 G HA3 0.010 3.976 3.960 0.009 0.000 0.239 312 G C -0.544 174.549 174.900 0.322 0.000 1.240 312 G CA -0.121 45.101 45.100 0.203 0.000 0.896 312 G HN 0.512 nan 8.290 nan 0.000 0.496 313 F N 1.839 121.858 119.950 0.115 0.000 2.837 313 F HA 0.227 4.760 4.527 0.009 0.000 0.328 313 F C 1.493 177.394 175.800 0.168 0.000 1.173 313 F CA -0.088 58.012 58.000 0.168 0.000 1.160 313 F CB 0.195 39.289 39.000 0.155 0.000 1.115 313 F HN 0.654 nan 8.300 nan 0.000 0.512 314 T N -1.635 112.963 114.554 0.073 0.000 2.748 314 T HA 0.343 4.698 4.350 0.009 0.000 0.304 314 T C 1.654 176.173 174.700 -0.301 0.000 1.041 314 T CA 0.043 62.134 62.100 -0.014 0.000 1.033 314 T CB 1.352 70.250 68.868 0.049 0.000 0.995 314 T HN 0.212 nan 8.240 nan 0.000 0.536 315 A N 0.277 122.859 122.820 -0.396 0.000 2.076 315 A HA 0.108 4.433 4.320 0.009 0.000 0.220 315 A C 1.456 178.517 177.584 -0.871 0.000 1.160 315 A CA 0.990 52.478 52.037 -0.914 0.000 0.653 315 A CB -0.905 17.731 19.000 -0.606 0.000 0.801 315 A HN 0.792 nan 8.150 nan 0.000 0.455 316 F N -0.665 119.116 119.950 -0.283 0.000 2.683 316 F HA 0.268 4.800 4.527 0.009 0.000 0.306 316 F C 0.929 176.660 175.800 -0.116 0.000 1.102 316 F CA -0.359 57.535 58.000 -0.176 0.000 1.244 316 F CB 0.160 39.089 39.000 -0.119 0.000 1.029 316 F HN -0.116 nan 8.300 nan 0.000 0.545 317 S N 0.854 116.554 115.700 0.001 0.000 2.593 317 S HA 0.036 4.511 4.470 0.009 0.000 0.269 317 S C 1.438 176.068 174.600 0.051 0.000 1.334 317 S CA -0.421 57.809 58.200 0.051 0.000 1.015 317 S CB 0.957 64.208 63.200 0.084 0.000 0.912 317 S HN 0.330 nan 8.310 nan 0.000 0.541 318 M N 2.191 121.844 119.600 0.087 0.000 2.080 318 M HA -0.141 4.344 4.480 0.009 0.000 0.260 318 M C 1.671 178.028 176.300 0.095 0.000 1.068 318 M CA 1.837 57.180 55.300 0.071 0.000 1.109 318 M CB -0.750 31.895 32.600 0.074 0.000 1.342 318 M HN 0.822 nan 8.290 nan 0.000 0.405 319 Y N 0.914 121.274 120.300 0.100 0.000 2.053 319 Y HA -0.203 4.352 4.550 0.009 0.000 0.277 319 Y C -0.870 175.152 175.900 0.204 0.000 1.159 319 Y CA 2.646 60.857 58.100 0.185 0.000 1.125 319 Y CB -1.613 37.045 38.460 0.330 0.000 0.969 319 Y HN 0.267 nan 8.280 nan 0.000 0.492 320 P HA -0.117 nan 4.420 nan 0.000 0.219 320 P C 1.097 178.418 177.300 0.035 0.000 1.150 320 P CA 1.513 64.710 63.100 0.161 0.000 0.814 320 P CB 0.041 31.649 31.700 -0.153 0.000 0.787 321 K N -0.019 120.351 120.400 -0.050 0.000 2.103 321 K HA 0.035 4.360 4.320 0.009 0.000 0.204 321 K C 2.248 178.813 176.600 -0.059 0.000 1.052 321 K CA 0.743 56.987 56.287 -0.071 0.000 0.945 321 K CB -1.235 31.221 32.500 -0.072 0.000 0.722 321 K HN 0.232 nan 8.250 nan 0.000 0.443 322 L N -1.243 119.912 121.223 -0.113 0.000 2.081 322 L HA -0.196 4.149 4.340 0.009 0.000 0.212 322 L C 2.252 178.958 176.870 -0.273 0.000 1.080 322 L CA 1.478 56.181 54.840 -0.229 0.000 0.754 322 L CB -0.412 41.423 42.059 -0.373 0.000 0.893 322 L HN 0.256 nan 8.230 nan 0.000 0.433 323 W N 0.003 121.228 121.300 -0.125 0.000 2.518 323 W HA -0.113 4.552 4.660 0.008 0.000 0.273 323 W C 2.577 179.078 176.519 -0.030 0.000 1.247 323 W CA 0.545 57.842 57.345 -0.080 0.000 1.288 323 W CB 0.090 29.513 29.460 -0.062 0.000 1.107 323 W HN 0.162 nan 8.180 nan 0.000 0.586 324 E N 0.808 121.104 120.200 0.161 0.000 2.051 324 E HA -0.295 4.060 4.350 0.009 0.000 0.192 324 E C 1.833 178.476 176.600 0.072 0.000 0.991 324 E CA 1.539 57.992 56.400 0.088 0.000 0.799 324 E CB -0.296 29.406 29.700 0.004 0.000 0.748 324 E HN 0.115 nan 8.360 nan 0.000 0.449 325 N N -0.561 118.162 118.700 0.039 0.000 2.443 325 N HA -0.131 4.615 4.740 0.009 0.000 0.184 325 N C 1.028 176.593 175.510 0.091 0.000 1.037 325 N CA 0.969 54.044 53.050 0.041 0.000 0.896 325 N CB 0.119 38.614 38.487 0.014 0.000 0.959 325 N HN 0.176 nan 8.380 nan 0.000 0.442 326 M N -1.234 118.435 119.600 0.116 0.000 2.495 326 M HA 0.325 4.810 4.480 0.009 0.000 0.237 326 M C 1.232 177.640 176.300 0.181 0.000 1.131 326 M CA 0.504 55.904 55.300 0.167 0.000 1.032 326 M CB -0.553 32.169 32.600 0.203 0.000 1.513 326 M HN 0.242 nan 8.290 nan 0.000 0.488 327 G N 1.534 110.423 108.800 0.147 0.000 2.157 327 G HA2 -0.213 3.753 3.960 0.009 0.000 0.239 327 G HA3 -0.213 3.753 3.960 0.009 0.000 0.239 327 G C -0.221 174.748 174.900 0.116 0.000 0.982 327 G CA -0.154 45.013 45.100 0.112 0.000 0.650 327 G HN 0.409 nan 8.290 nan 0.000 0.527 328 L N 2.905 124.232 121.223 0.173 0.000 2.262 328 L HA 0.732 5.077 4.340 0.009 0.000 0.288 328 L C 0.916 177.864 176.870 0.130 0.000 1.035 328 L CA -0.162 54.757 54.840 0.131 0.000 0.820 328 L CB 1.088 43.218 42.059 0.118 0.000 1.204 328 L HN 0.520 nan 8.230 nan 0.000 0.424 329 S N 3.357 119.109 115.700 0.086 0.000 2.624 329 S HA 0.091 4.566 4.470 0.009 0.000 0.263 329 S C 1.120 175.801 174.600 0.134 0.000 1.287 329 S CA -0.083 58.172 58.200 0.091 0.000 0.990 329 S CB 0.263 63.499 63.200 0.061 0.000 0.950 329 S HN 0.679 nan 8.310 nan 0.000 0.561 330 Y N 1.809 122.089 120.300 -0.033 0.000 2.200 330 Y HA 0.038 4.593 4.550 0.009 0.000 0.290 330 Y C -0.983 174.910 175.900 -0.012 0.000 1.137 330 Y CA 1.085 59.151 58.100 -0.058 0.000 1.163 330 Y CB -1.158 37.220 38.460 -0.137 0.000 0.988 330 Y HN 0.520 nan 8.280 nan 0.000 0.518 331 P HA -0.184 nan 4.420 nan 0.000 0.215 331 P C 0.851 178.148 177.300 -0.006 0.000 1.153 331 P CA 2.177 65.248 63.100 -0.049 0.000 0.853 331 P CB -0.037 31.664 31.700 0.002 0.000 0.788 332 E N -1.047 119.166 120.200 0.020 0.000 2.107 332 E HA -0.137 4.218 4.350 0.009 0.000 0.191 332 E C 1.894 178.500 176.600 0.009 0.000 0.982 332 E CA 0.490 56.901 56.400 0.019 0.000 0.809 332 E CB -0.653 29.053 29.700 0.010 0.000 0.756 332 E HN 0.090 nan 8.360 nan 0.000 0.459 333 L N 1.405 122.642 121.223 0.023 0.000 1.989 333 L HA -0.189 4.157 4.340 0.009 0.000 0.211 333 L C 2.068 179.014 176.870 0.126 0.000 1.071 333 L CA 1.616 56.488 54.840 0.053 0.000 0.749 333 L CB -0.449 41.713 42.059 0.173 0.000 0.890 333 L HN 0.102 nan 8.230 nan 0.000 0.431 334 I N -0.772 119.869 120.570 0.119 0.000 2.113 334 I HA -0.410 3.765 4.170 0.009 0.000 0.242 334 I C 2.272 178.461 176.117 0.120 0.000 1.064 334 I CA 2.083 63.478 61.300 0.159 0.000 1.320 334 I CB -0.811 37.156 38.000 -0.056 0.000 1.028 334 I HN 0.337 nan 8.210 nan 0.000 0.406 335 T N 0.027 114.639 114.554 0.096 0.000 2.746 335 T HA -0.225 4.130 4.350 0.009 0.000 0.267 335 T C 1.907 176.654 174.700 0.078 0.000 1.039 335 T CA 1.585 63.776 62.100 0.151 0.000 1.142 335 T CB -0.185 68.793 68.868 0.185 0.000 0.866 335 T HN 0.129 nan 8.240 nan 0.000 0.444 336 K N 1.253 121.668 120.400 0.025 0.000 2.057 336 K HA 0.088 4.414 4.320 0.009 0.000 0.207 336 K C 2.040 178.614 176.600 -0.044 0.000 1.049 336 K CA 1.201 57.472 56.287 -0.027 0.000 0.931 336 K CB -0.783 31.662 32.500 -0.092 0.000 0.714 336 K HN 0.309 nan 8.250 nan 0.000 0.440 337 L N 0.087 121.284 121.223 -0.043 0.000 2.046 337 L HA -0.140 4.205 4.340 0.009 0.000 0.208 337 L C 2.326 179.080 176.870 -0.193 0.000 1.077 337 L CA 1.172 55.932 54.840 -0.133 0.000 0.747 337 L CB -0.345 41.602 42.059 -0.186 0.000 0.896 337 L HN 0.171 nan 8.230 nan 0.000 0.432 338 I N -0.238 120.248 120.570 -0.139 0.000 2.163 338 I HA -0.318 3.858 4.170 0.009 0.000 0.243 338 I C 2.454 178.530 176.117 -0.068 0.000 1.085 338 I CA 1.497 62.714 61.300 -0.139 0.000 1.347 338 I CB -0.287 37.630 38.000 -0.139 0.000 1.044 338 I HN 0.281 nan 8.210 nan 0.000 0.408 339 E N 0.631 120.825 120.200 -0.010 0.000 2.085 339 E HA -0.223 4.132 4.350 0.009 0.000 0.194 339 E C 2.308 178.889 176.600 -0.032 0.000 0.994 339 E CA 1.193 57.593 56.400 0.001 0.000 0.801 339 E CB -0.185 29.524 29.700 0.014 0.000 0.743 339 E HN 0.475 nan 8.360 nan 0.000 0.453 340 L N 0.553 121.742 121.223 -0.056 0.000 2.083 340 L HA -0.170 4.175 4.340 0.009 0.000 0.209 340 L C 2.565 179.378 176.870 -0.096 0.000 1.083 340 L CA 0.860 55.665 54.840 -0.059 0.000 0.752 340 L CB -0.439 41.587 42.059 -0.055 0.000 0.899 340 L HN 0.156 nan 8.230 nan 0.000 0.433 341 A N 0.143 122.872 122.820 -0.152 0.000 1.902 341 A HA -0.224 4.101 4.320 0.009 0.000 0.217 341 A C 2.313 179.818 177.584 -0.132 0.000 1.181 341 A CA 1.736 53.648 52.037 -0.207 0.000 0.623 341 A CB -0.287 18.547 19.000 -0.278 0.000 0.818 341 A HN 0.264 nan 8.150 nan 0.000 0.443 342 K N -0.369 119.985 120.400 -0.076 0.000 2.025 342 K HA -0.134 4.192 4.320 0.009 0.000 0.207 342 K C 2.147 178.759 176.600 0.020 0.000 1.049 342 K CA 1.394 57.672 56.287 -0.016 0.000 0.933 342 K CB -0.153 32.349 32.500 0.002 0.000 0.714 342 K HN 0.664 nan 8.250 nan 0.000 0.438 343 E N 1.005 121.204 120.200 -0.002 0.000 2.070 343 E HA -0.290 4.065 4.350 0.009 0.000 0.197 343 E C 2.196 178.797 176.600 0.002 0.000 1.004 343 E CA 1.361 57.765 56.400 0.006 0.000 0.805 343 E CB 0.026 29.729 29.700 0.005 0.000 0.744 343 E HN 0.172 nan 8.360 nan 0.000 0.451 344 R N -0.317 120.168 120.500 -0.025 0.000 2.081 344 R HA -0.179 4.167 4.340 0.009 0.000 0.235 344 R C 2.685 178.973 176.300 -0.020 0.000 1.131 344 R CA 1.652 57.726 56.100 -0.043 0.000 0.960 344 R CB -0.474 29.761 30.300 -0.108 0.000 0.856 344 R HN 0.401 nan 8.270 nan 0.000 0.436 345 H N 0.437 119.441 119.070 -0.111 0.000 2.289 345 H HA -0.181 4.381 4.556 0.009 0.000 0.296 345 H C 1.911 177.221 175.328 -0.031 0.000 1.091 345 H CA 2.368 58.374 56.048 -0.070 0.000 1.274 345 H CB 0.159 29.882 29.762 -0.065 0.000 1.364 345 H HN 0.366 nan 8.280 nan 0.000 0.490 346 Q N 0.088 119.899 119.800 0.018 0.000 2.061 346 Q HA -0.149 4.197 4.340 0.009 0.000 0.204 346 Q C 2.121 178.087 176.000 -0.057 0.000 0.984 346 Q CA 1.692 57.478 55.803 -0.029 0.000 0.846 346 Q CB 0.042 28.787 28.738 0.012 0.000 0.902 346 Q HN 0.502 nan 8.270 nan 0.000 0.421 347 D N 0.435 120.815 120.400 -0.033 0.000 2.133 347 D HA -0.198 4.447 4.640 0.009 0.000 0.195 347 D C 1.651 177.927 176.300 -0.040 0.000 0.997 347 D CA 1.202 55.187 54.000 -0.024 0.000 0.840 347 D CB -0.181 40.614 40.800 -0.009 0.000 0.947 347 D HN 0.219 nan 8.370 nan 0.000 0.452 348 K N 0.565 120.922 120.400 -0.072 0.000 2.097 348 K HA -0.151 4.174 4.320 0.009 0.000 0.206 348 K C 1.934 178.482 176.600 -0.086 0.000 1.049 348 K CA 0.980 57.221 56.287 -0.076 0.000 0.933 348 K CB 0.137 32.581 32.500 -0.092 0.000 0.717 348 K HN 0.091 nan 8.250 nan 0.000 0.442 349 Q N 0.866 120.581 119.800 -0.143 0.000 2.050 349 Q HA -0.153 4.193 4.340 0.009 0.000 0.202 349 Q C 2.078 178.070 176.000 -0.014 0.000 0.980 349 Q CA 1.380 57.122 55.803 -0.102 0.000 0.840 349 Q CB -0.151 28.504 28.738 -0.139 0.000 0.898 349 Q HN 0.368 nan 8.270 nan 0.000 0.424 350 K N 0.995 121.385 120.400 -0.018 0.000 2.001 350 K HA -0.158 4.168 4.320 0.009 0.000 0.214 350 K C 1.880 178.524 176.600 0.072 0.000 1.050 350 K CA 1.536 57.836 56.287 0.022 0.000 0.934 350 K CB -0.270 32.233 32.500 0.004 0.000 0.718 350 K HN 0.289 nan 8.250 nan 0.000 0.443 351 N N 0.605 119.327 118.700 0.037 0.000 2.205 351 N HA -0.178 4.567 4.740 0.009 0.000 0.186 351 N C 1.852 177.387 175.510 0.042 0.000 1.015 351 N CA 0.708 53.780 53.050 0.038 0.000 0.862 351 N CB 0.041 38.537 38.487 0.016 0.000 0.986 351 N HN 0.176 nan 8.380 nan 0.000 0.429 352 K N 0.558 120.982 120.400 0.040 0.000 2.025 352 K HA -0.207 4.118 4.320 0.009 0.000 0.207 352 K C 1.966 178.603 176.600 0.063 0.000 1.049 352 K CA 1.092 57.400 56.287 0.036 0.000 0.933 352 K CB -0.225 32.290 32.500 0.025 0.000 0.714 352 K HN 0.199 nan 8.250 nan 0.000 0.438 353 Y N 1.774 122.061 120.300 -0.021 0.000 2.097 353 Y HA -0.254 4.301 4.550 0.009 0.000 0.282 353 Y C 2.027 177.920 175.900 -0.010 0.000 1.152 353 Y CA 2.135 60.226 58.100 -0.014 0.000 1.136 353 Y CB -0.008 38.443 38.460 -0.015 0.000 0.975 353 Y HN 0.009 nan 8.280 nan 0.000 0.498 354 K N 0.041 120.520 120.400 0.132 0.000 2.063 354 K HA -0.184 4.141 4.320 0.009 0.000 0.208 354 K C 1.980 178.556 176.600 -0.041 0.000 1.048 354 K CA 2.079 58.392 56.287 0.043 0.000 0.928 354 K CB -0.315 32.232 32.500 0.079 0.000 0.713 354 K HN 0.381 nan 8.250 nan 0.000 0.442 355 I N 1.041 121.593 120.570 -0.029 0.000 2.163 355 I HA -0.273 3.902 4.170 0.009 0.000 0.240 355 I C 1.639 177.711 176.117 -0.075 0.000 1.081 355 I CA 1.241 62.517 61.300 -0.040 0.000 1.353 355 I CB -0.232 37.755 38.000 -0.020 0.000 1.054 355 I HN 0.115 nan 8.210 nan 0.000 0.407 356 D N 0.541 120.879 120.400 -0.104 0.000 2.182 356 D HA -0.177 4.469 4.640 0.009 0.000 0.201 356 D C 1.971 178.162 176.300 -0.182 0.000 0.986 356 D CA 1.136 55.057 54.000 -0.133 0.000 0.847 356 D CB -0.184 40.529 40.800 -0.145 0.000 0.942 356 D HN 0.127 nan 8.370 nan 0.000 0.467 357 L N 0.481 121.547 121.223 -0.261 0.000 2.007 357 L HA -0.008 4.337 4.340 0.009 0.000 0.205 357 L C 1.135 177.928 176.870 -0.128 0.000 1.073 357 L CA 1.506 56.196 54.840 -0.249 0.000 0.744 357 L CB -0.293 41.575 42.059 -0.318 0.000 0.898 357 L HN -0.080 nan 8.230 nan 0.000 0.435 358 E N 0.000 120.143 120.200 -0.094 0.000 2.725 358 E HA 0.000 4.355 4.350 0.009 0.000 0.291 358 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 358 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 358 E HN 0.000 nan 8.360 nan 0.000 0.440