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 1kxr_1_B DATA FIRST_RESID 33 DATA SEQUENCE NAIKYLGQDY ENLRARCLQN GVLFQDDAFP PVSHSLGFKE LGPNSSKTYG DATA SEQUENCE IKWKRPTELL SNPQFIVDGA TRTDICQGAL GDSWLLAAIA SLTLNETILH DATA SEQUENCE RVVPYGQSFQ EGYAGIFHFQ LWQFGEWVDV VVDDLLPTKD GKLVFVHSAQ DATA SEQUENCE GNEFWSALLE KAYAKVNGSY EALSGGCTSE AFEDFTGGVT EWYDLQKAPS DATA SEQUENCE DLYQIILKAL ERGSLLGCSI NISDIRDLEA ITFKNLVRGH AYSVTDAKQV DATA SEQUENCE TYQGQRVNLI RMRNPWGEVE WKGPWSDNSY EWNKVDPYER EQLRVKMEDG DATA SEQUENCE EFWMSFRDFI REFTKLEICN L 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 33 N HA 0.000 nan 4.740 nan 0.000 0.220 33 N C 0.000 175.571 175.510 0.102 0.000 1.280 33 N CA 0.000 53.092 53.050 0.070 0.000 0.885 33 N CB 0.000 38.519 38.487 0.053 0.000 1.341 34 A N 2.206 125.099 122.820 0.123 0.000 2.406 34 A HA 0.445 4.765 4.320 -0.000 0.000 0.243 34 A C 0.576 178.261 177.584 0.170 0.000 1.082 34 A CA -0.100 52.046 52.037 0.183 0.000 0.786 34 A CB 0.095 19.225 19.000 0.217 0.000 1.029 34 A HN 0.226 nan 8.150 nan 0.000 0.495 35 I N 0.725 121.408 120.570 0.189 0.000 2.529 35 I HA 0.099 4.269 4.170 -0.000 0.000 0.284 35 I C 0.468 176.690 176.117 0.177 0.000 1.082 35 I CA 0.145 61.538 61.300 0.156 0.000 1.406 35 I CB 0.444 38.530 38.000 0.143 0.000 1.405 35 I HN 0.575 nan 8.210 nan 0.000 0.548 36 K N 5.924 126.411 120.400 0.144 0.000 2.310 36 K HA 0.101 4.421 4.320 -0.000 0.000 0.290 36 K C -0.442 176.272 176.600 0.190 0.000 1.077 36 K CA -0.346 56.037 56.287 0.159 0.000 0.922 36 K CB 0.142 32.702 32.500 0.099 0.000 1.057 36 K HN 0.286 nan 8.250 nan 0.000 0.479 37 Y N 4.448 124.816 120.300 0.114 0.000 2.632 37 Y HA -0.082 4.468 4.550 -0.000 0.000 0.329 37 Y C 0.793 176.739 175.900 0.076 0.000 1.174 37 Y CA 0.177 58.344 58.100 0.112 0.000 1.469 37 Y CB -0.024 38.530 38.460 0.157 0.000 1.242 37 Y HN 0.673 nan 8.280 nan 0.000 0.540 38 L N 5.139 126.115 121.223 -0.410 0.000 4.813 38 L HA -0.376 3.964 4.340 -0.000 0.000 0.434 38 L C 1.300 178.080 176.870 -0.150 0.000 1.106 38 L CA 0.867 55.474 54.840 -0.389 0.000 0.991 38 L CB -1.997 39.747 42.059 -0.524 0.000 2.005 38 L HN 1.122 nan 8.230 nan 0.000 0.817 39 G N -0.862 107.900 108.800 -0.062 0.000 2.179 39 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 39 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 39 G C 0.205 175.109 174.900 0.007 0.000 0.977 39 G CA 0.561 45.650 45.100 -0.019 0.000 0.641 39 G HN 0.555 nan 8.290 nan 0.000 0.533 40 Q N 0.882 120.699 119.800 0.028 0.000 2.286 40 Q HA 0.301 4.641 4.340 -0.000 0.000 0.267 40 Q C -0.696 175.332 176.000 0.047 0.000 1.028 40 Q CA -0.039 55.795 55.803 0.052 0.000 0.901 40 Q CB 0.970 29.776 28.738 0.113 0.000 1.183 40 Q HN 0.322 nan 8.270 nan 0.000 0.392 41 D N 2.395 122.792 120.400 -0.006 0.000 2.412 41 D HA 0.003 4.643 4.640 -0.000 0.000 0.224 41 D C 0.219 176.460 176.300 -0.100 0.000 1.093 41 D CA -0.244 53.741 54.000 -0.024 0.000 0.850 41 D CB 0.584 41.359 40.800 -0.041 0.000 1.046 41 D HN 0.619 nan 8.370 nan 0.000 0.507 42 Y N 4.746 124.920 120.300 -0.210 0.000 2.040 42 Y HA -0.302 4.248 4.550 -0.000 0.000 0.275 42 Y C 1.785 177.474 175.900 -0.352 0.000 1.171 42 Y CA 1.767 59.653 58.100 -0.356 0.000 1.123 42 Y CB 0.310 38.425 38.460 -0.575 0.000 0.963 42 Y HN 0.391 nan 8.280 nan 0.000 0.493 43 E N 0.442 120.371 120.200 -0.451 0.000 2.085 43 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 43 E C 1.834 178.204 176.600 -0.383 0.000 0.994 43 E CA 1.392 57.506 56.400 -0.477 0.000 0.801 43 E CB -0.555 29.036 29.700 -0.182 0.000 0.743 43 E HN 0.613 nan 8.360 nan 0.000 0.453 44 N N 0.694 119.238 118.700 -0.260 0.000 2.188 44 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 44 N C 2.155 177.521 175.510 -0.239 0.000 1.018 44 N CA 0.614 53.544 53.050 -0.200 0.000 0.858 44 N CB -0.332 38.079 38.487 -0.126 0.000 0.989 44 N HN 0.176 nan 8.380 nan 0.000 0.426 45 L N 0.696 121.730 121.223 -0.316 0.000 2.056 45 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 45 L C 2.672 179.296 176.870 -0.409 0.000 1.078 45 L CA 0.860 55.490 54.840 -0.351 0.000 0.749 45 L CB -0.296 41.449 42.059 -0.525 0.000 0.901 45 L HN 0.138 nan 8.230 nan 0.000 0.433 46 R N 0.441 120.600 120.500 -0.568 0.000 2.073 46 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 46 R C 2.297 178.385 176.300 -0.353 0.000 1.134 46 R CA 1.596 57.364 56.100 -0.553 0.000 0.952 46 R CB -0.242 29.561 30.300 -0.827 0.000 0.850 46 R HN 0.336 nan 8.270 nan 0.000 0.433 47 A N 1.086 123.721 122.820 -0.308 0.000 1.902 47 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 47 A C 2.217 179.711 177.584 -0.151 0.000 1.181 47 A CA 1.462 53.377 52.037 -0.202 0.000 0.623 47 A CB -0.564 18.332 19.000 -0.172 0.000 0.818 47 A HN 0.423 nan 8.150 nan 0.000 0.443 48 R N -0.756 119.655 120.500 -0.147 0.000 2.081 48 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 48 R C 2.116 178.367 176.300 -0.081 0.000 1.131 48 R CA 1.928 57.970 56.100 -0.097 0.000 0.960 48 R CB -0.651 29.601 30.300 -0.081 0.000 0.856 48 R HN 0.561 nan 8.270 nan 0.000 0.436 49 C N 0.442 119.680 119.300 -0.103 0.000 2.453 49 C HA -0.020 4.440 4.460 -0.000 0.000 0.277 49 C C 2.584 177.524 174.990 -0.084 0.000 1.262 49 C CA 0.443 59.417 59.018 -0.074 0.000 1.718 49 C CB -0.904 26.787 27.740 -0.082 0.000 2.031 49 C HN 0.516 nan 8.230 nan 0.000 0.480 50 L N 0.522 121.675 121.223 -0.116 0.000 2.042 50 L HA -0.247 4.092 4.340 -0.000 0.000 0.210 50 L C 2.832 179.664 176.870 -0.063 0.000 1.076 50 L CA 1.792 56.576 54.840 -0.093 0.000 0.749 50 L CB -0.802 41.192 42.059 -0.109 0.000 0.893 50 L HN 0.499 nan 8.230 nan 0.000 0.432 51 Q N 0.459 120.220 119.800 -0.066 0.000 2.170 51 Q HA -0.196 4.143 4.340 -0.000 0.000 0.203 51 Q C 1.276 177.255 176.000 -0.035 0.000 0.976 51 Q CA 1.646 57.420 55.803 -0.048 0.000 0.858 51 Q CB 0.016 28.723 28.738 -0.052 0.000 0.907 51 Q HN 0.612 nan 8.270 nan 0.000 0.433 52 N N -1.006 117.674 118.700 -0.034 0.000 2.270 52 N HA 0.128 4.868 4.740 -0.000 0.000 0.198 52 N C 0.159 175.659 175.510 -0.017 0.000 1.117 52 N CA 0.242 53.279 53.050 -0.022 0.000 0.845 52 N CB 0.700 39.176 38.487 -0.019 0.000 0.980 52 N HN 0.372 nan 8.380 nan 0.000 0.486 53 G N 1.343 110.131 108.800 -0.020 0.000 2.225 53 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.267 53 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.267 53 G C 0.083 174.979 174.900 -0.007 0.000 1.024 53 G CA 0.866 45.959 45.100 -0.011 0.000 0.784 53 G HN 0.311 nan 8.290 nan 0.000 0.507 54 V N -3.422 116.484 119.914 -0.014 0.000 3.158 54 V HA 0.902 5.021 4.120 -0.000 0.000 0.311 54 V C 0.357 176.438 176.094 -0.021 0.000 1.181 54 V CA -1.781 60.515 62.300 -0.007 0.000 1.054 54 V CB 2.155 33.979 31.823 0.001 0.000 1.085 54 V HN 0.299 nan 8.190 nan 0.000 0.446 55 L N 1.554 122.773 121.223 -0.006 0.000 2.331 55 L HA 0.527 4.867 4.340 -0.000 0.000 0.275 55 L C -0.304 176.604 176.870 0.063 0.000 1.022 55 L CA -0.517 54.313 54.840 -0.017 0.000 0.812 55 L CB 1.726 43.783 42.059 -0.004 0.000 1.257 55 L HN 0.770 nan 8.230 nan 0.000 0.435 56 F N 2.505 122.401 119.950 -0.089 0.000 2.572 56 F HA 0.101 4.628 4.527 -0.000 0.000 0.370 56 F C 0.012 175.821 175.800 0.014 0.000 1.103 56 F CA 0.101 58.077 58.000 -0.040 0.000 1.286 56 F CB 0.349 39.323 39.000 -0.044 0.000 1.105 56 F HN 0.397 nan 8.300 nan 0.000 0.583 57 Q N 4.469 123.868 119.800 -0.669 0.000 2.309 57 Q HA 0.132 4.472 4.340 -0.000 0.000 0.270 57 Q C -1.482 173.917 176.000 -1.003 0.000 1.023 57 Q CA -0.932 54.514 55.803 -0.595 0.000 0.758 57 Q CB 1.788 30.349 28.738 -0.294 0.000 1.247 57 Q HN 0.515 nan 8.270 nan 0.000 0.455 58 D N 2.323 122.218 120.400 -0.843 0.000 2.402 58 D HA 0.019 4.659 4.640 -0.000 0.000 0.235 58 D C 0.263 176.449 176.300 -0.190 0.000 1.226 58 D CA 0.123 53.803 54.000 -0.533 0.000 0.918 58 D CB 0.690 41.456 40.800 -0.057 0.000 1.043 58 D HN 0.381 nan 8.370 nan 0.000 0.506 59 D N 2.721 123.038 120.400 -0.137 0.000 2.221 59 D HA -0.146 4.493 4.640 -0.000 0.000 0.204 59 D C 1.555 177.869 176.300 0.025 0.000 0.982 59 D CA 0.872 54.841 54.000 -0.051 0.000 0.857 59 D CB 0.159 40.946 40.800 -0.022 0.000 0.934 59 D HN 0.540 nan 8.370 nan 0.000 0.475 60 A N -1.141 121.735 122.820 0.094 0.000 2.169 60 A HA 0.082 4.402 4.320 -0.000 0.000 0.212 60 A C 0.758 178.517 177.584 0.292 0.000 1.153 60 A CA 0.087 52.214 52.037 0.150 0.000 0.756 60 A CB -0.086 19.000 19.000 0.142 0.000 0.813 60 A HN 0.251 nan 8.150 nan 0.000 0.471 61 F N 0.561 120.540 119.950 0.048 0.000 2.946 61 F HA 0.249 4.775 4.527 -0.000 0.000 0.399 61 F C -2.775 173.003 175.800 -0.036 0.000 1.269 61 F CA -1.833 56.203 58.000 0.059 0.000 1.165 61 F CB 1.415 40.496 39.000 0.135 0.000 2.380 61 F HN -0.010 nan 8.300 nan 0.000 0.589 62 P HA 0.115 nan 4.420 nan 0.000 0.270 62 P C -2.608 174.236 177.300 -0.761 0.000 1.223 62 P CA -1.103 61.767 63.100 -0.384 0.000 0.785 62 P CB 0.403 31.952 31.700 -0.251 0.000 0.923 63 P HA 0.052 nan 4.420 nan 0.000 0.226 63 P C -0.179 176.252 177.300 -1.449 0.000 1.783 63 P CA 0.108 62.144 63.100 -1.773 0.000 0.980 63 P CB -0.280 30.840 31.700 -0.967 0.000 1.967 64 V N -1.802 117.544 119.914 -0.947 0.000 3.167 64 V HA 0.481 4.601 4.120 -0.000 0.000 0.310 64 V C 1.666 177.757 176.094 -0.005 0.000 1.207 64 V CA -0.330 61.769 62.300 -0.336 0.000 1.059 64 V CB 1.125 32.799 31.823 -0.249 0.000 1.079 64 V HN 0.091 nan 8.190 nan 0.000 0.446 65 S N -0.777 114.939 115.700 0.026 0.000 2.387 65 S HA -0.278 4.192 4.470 -0.000 0.000 0.230 65 S C 1.531 176.216 174.600 0.143 0.000 1.035 65 S CA 2.255 60.512 58.200 0.095 0.000 1.014 65 S CB -1.265 61.921 63.200 -0.023 0.000 0.836 65 S HN 0.967 nan 8.310 nan 0.000 0.466 66 H N 0.993 120.139 119.070 0.127 0.000 2.489 66 H HA 0.050 4.606 4.556 -0.000 0.000 0.295 66 H C 2.064 177.506 175.328 0.190 0.000 1.082 66 H CA 1.107 57.246 56.048 0.151 0.000 1.295 66 H CB -0.067 29.755 29.762 0.101 0.000 1.380 66 H HN 0.438 nan 8.280 nan 0.000 0.548 67 S N -0.081 115.751 115.700 0.220 0.000 2.496 67 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 67 S C 1.946 176.818 174.600 0.453 0.000 0.996 67 S CA 0.269 58.538 58.200 0.115 0.000 0.927 67 S CB 0.239 63.072 63.200 -0.611 0.000 0.774 67 S HN 0.293 nan 8.310 nan 0.000 0.524 68 L N 0.321 121.831 121.223 0.480 0.000 2.049 68 L HA 0.255 4.595 4.340 -0.000 0.000 0.203 68 L C 1.415 178.486 176.870 0.335 0.000 1.074 68 L CA 0.796 55.908 54.840 0.453 0.000 0.749 68 L CB -0.417 41.840 42.059 0.331 0.000 0.907 68 L HN 0.462 nan 8.230 nan 0.000 0.439 69 G N -1.799 107.168 108.800 0.279 0.000 2.325 69 G HA2 0.208 4.168 3.960 -0.000 0.000 0.295 69 G HA3 0.208 4.168 3.960 -0.000 0.000 0.295 69 G C -0.850 174.176 174.900 0.211 0.000 1.274 69 G CA -0.027 45.166 45.100 0.155 0.000 0.857 69 G HN 0.065 nan 8.290 nan 0.000 0.499 70 F N -1.653 118.400 119.950 0.173 0.000 2.912 70 F HA 0.567 5.094 4.527 -0.000 0.000 0.357 70 F C 1.235 177.107 175.800 0.121 0.000 1.003 70 F CA 0.426 58.518 58.000 0.154 0.000 1.132 70 F CB 0.739 39.816 39.000 0.129 0.000 1.055 70 F HN 0.643 nan 8.300 nan 0.000 0.572 71 K N 0.479 120.645 120.400 -0.390 0.000 2.678 71 K HA 0.178 4.498 4.320 -0.000 0.000 0.240 71 K C 1.565 178.089 176.600 -0.126 0.000 1.508 71 K CA 0.305 56.517 56.287 -0.125 0.000 0.824 71 K CB 0.088 32.563 32.500 -0.042 0.000 1.893 71 K HN -0.161 nan 8.250 nan 0.000 0.366 72 E N 1.098 121.189 120.200 -0.183 0.000 2.153 72 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 72 E C 1.245 177.810 176.600 -0.057 0.000 0.988 72 E CA 1.071 57.422 56.400 -0.083 0.000 0.811 72 E CB 0.206 29.869 29.700 -0.061 0.000 0.746 72 E HN 0.381 nan 8.360 nan 0.000 0.466 73 L N 0.311 121.471 121.223 -0.104 0.000 3.141 73 L HA 0.302 4.642 4.340 -0.000 0.000 0.267 73 L C 0.892 177.768 176.870 0.010 0.000 1.281 73 L CA -0.561 54.274 54.840 -0.009 0.000 1.037 73 L CB 0.898 42.986 42.059 0.049 0.000 1.407 73 L HN -0.089 nan 8.230 nan 0.000 0.566 74 G N 0.504 109.300 108.800 -0.007 0.000 2.616 74 G HA2 0.234 4.194 3.960 -0.000 0.000 0.268 74 G HA3 0.234 4.194 3.960 -0.000 0.000 0.268 74 G C -1.428 173.515 174.900 0.072 0.000 1.213 74 G CA -0.732 44.406 45.100 0.062 0.000 0.926 74 G HN -0.014 nan 8.290 nan 0.000 0.523 75 P HA -0.128 nan 4.420 nan 0.000 0.218 75 P C 0.770 178.103 177.300 0.055 0.000 1.148 75 P CA 1.210 64.341 63.100 0.053 0.000 0.822 75 P CB 0.186 31.902 31.700 0.027 0.000 0.784 76 N N -0.616 118.120 118.700 0.061 0.000 2.314 76 N HA 0.046 4.786 4.740 -0.000 0.000 0.200 76 N C 0.407 175.951 175.510 0.057 0.000 1.135 76 N CA -0.255 52.830 53.050 0.059 0.000 0.835 76 N CB 0.141 38.662 38.487 0.056 0.000 0.989 76 N HN 0.047 nan 8.380 nan 0.000 0.478 77 S N 0.362 116.094 115.700 0.054 0.000 2.565 77 S HA 0.094 4.564 4.470 -0.000 0.000 0.274 77 S C 1.425 176.059 174.600 0.057 0.000 1.309 77 S CA -0.743 57.483 58.200 0.043 0.000 1.043 77 S CB 0.965 64.182 63.200 0.029 0.000 0.939 77 S HN 0.332 nan 8.310 nan 0.000 0.504 78 S N 4.364 120.086 115.700 0.038 0.000 2.447 78 S HA -0.045 4.425 4.470 -0.000 0.000 0.233 78 S C 1.407 176.036 174.600 0.048 0.000 1.006 78 S CA 0.653 58.873 58.200 0.034 0.000 0.957 78 S CB -0.320 62.867 63.200 -0.023 0.000 0.773 78 S HN 0.801 nan 8.310 nan 0.000 0.507 79 K N 1.187 121.604 120.400 0.028 0.000 2.211 79 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 79 K C 1.977 178.582 176.600 0.009 0.000 1.050 79 K CA 1.511 57.804 56.287 0.011 0.000 0.945 79 K CB -0.309 32.194 32.500 0.005 0.000 0.732 79 K HN 0.725 nan 8.250 nan 0.000 0.451 80 T N -2.495 112.080 114.554 0.034 0.000 3.086 80 T HA 0.005 4.355 4.350 -0.000 0.000 0.250 80 T C 0.252 174.962 174.700 0.017 0.000 1.074 80 T CA -0.525 61.579 62.100 0.007 0.000 0.988 80 T CB -0.359 68.526 68.868 0.027 0.000 0.988 80 T HN 0.083 nan 8.240 nan 0.000 0.530 81 Y N 2.347 122.616 120.300 -0.051 0.000 2.632 81 Y HA 0.381 4.931 4.550 -0.000 0.000 0.329 81 Y C 1.444 177.305 175.900 -0.065 0.000 1.174 81 Y CA 0.785 58.858 58.100 -0.046 0.000 1.469 81 Y CB -0.128 38.308 38.460 -0.039 0.000 1.242 81 Y HN 0.400 nan 8.280 nan 0.000 0.540 82 G N 5.300 113.741 108.800 -0.598 0.000 2.179 82 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.260 82 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.260 82 G C 0.126 174.890 174.900 -0.227 0.000 0.977 82 G CA 0.080 44.938 45.100 -0.403 0.000 0.641 82 G HN 0.712 nan 8.290 nan 0.000 0.533 83 I N 1.153 121.600 120.570 -0.204 0.000 2.533 83 I HA 0.266 4.435 4.170 -0.000 0.000 0.284 83 I C 0.564 176.564 176.117 -0.194 0.000 1.109 83 I CA 0.464 61.626 61.300 -0.231 0.000 1.412 83 I CB 0.778 38.617 38.000 -0.269 0.000 1.396 83 I HN 0.021 nan 8.210 nan 0.000 0.543 84 K N 5.420 125.703 120.400 -0.196 0.000 2.316 84 K HA 0.363 4.683 4.320 -0.000 0.000 0.251 84 K C -1.550 174.990 176.600 -0.100 0.000 0.934 84 K CA -0.642 55.598 56.287 -0.078 0.000 0.802 84 K CB 1.820 34.293 32.500 -0.045 0.000 1.171 84 K HN 0.324 nan 8.250 nan 0.000 0.426 85 W N 2.920 124.204 121.300 -0.026 0.000 2.358 85 W HA 0.301 4.961 4.660 -0.000 0.000 0.307 85 W C -0.010 176.516 176.519 0.012 0.000 1.203 85 W CA -0.225 57.123 57.345 0.005 0.000 1.279 85 W CB 0.670 30.137 29.460 0.011 0.000 1.264 85 W HN 0.193 nan 8.180 nan 0.000 0.474 86 K N 3.041 123.558 120.400 0.194 0.000 2.464 86 K HA 0.504 4.824 4.320 -0.000 0.000 0.253 86 K C -0.201 176.476 176.600 0.128 0.000 0.933 86 K CA -1.233 55.132 56.287 0.130 0.000 0.801 86 K CB 2.510 35.039 32.500 0.049 0.000 1.271 86 K HN 0.310 nan 8.250 nan 0.000 0.430 87 R N 1.653 122.228 120.500 0.124 0.000 2.531 87 R HA 0.130 4.470 4.340 -0.000 0.000 0.273 87 R C -1.879 174.378 176.300 -0.071 0.000 1.070 87 R CA -1.816 54.360 56.100 0.127 0.000 1.112 87 R CB 0.182 30.625 30.300 0.238 0.000 1.049 87 R HN 0.279 nan 8.270 nan 0.000 0.508 88 P HA -0.166 nan 4.420 nan 0.000 0.218 88 P C 0.939 177.921 177.300 -0.530 0.000 1.148 88 P CA 1.405 63.991 63.100 -0.858 0.000 0.822 88 P CB 0.114 30.697 31.700 -1.861 0.000 0.784 89 T N -4.176 110.206 114.554 -0.288 0.000 3.163 89 T HA 0.018 4.368 4.350 -0.000 0.000 0.260 89 T C 1.405 176.078 174.700 -0.045 0.000 1.156 89 T CA 0.777 62.789 62.100 -0.147 0.000 1.072 89 T CB -0.521 68.354 68.868 0.011 0.000 0.937 89 T HN 0.219 nan 8.240 nan 0.000 0.528 90 E N 0.071 120.248 120.200 -0.038 0.000 2.389 90 E HA 0.309 4.658 4.350 -0.000 0.000 0.199 90 E C 1.742 178.327 176.600 -0.025 0.000 0.978 90 E CA -0.018 56.381 56.400 -0.002 0.000 0.912 90 E CB 0.158 29.877 29.700 0.031 0.000 0.907 90 E HN 0.419 nan 8.360 nan 0.000 0.494 91 L N 0.306 121.493 121.223 -0.061 0.000 2.202 91 L HA 0.159 4.499 4.340 -0.000 0.000 0.205 91 L C 0.676 177.530 176.870 -0.027 0.000 1.083 91 L CA 0.597 55.414 54.840 -0.037 0.000 0.790 91 L CB 0.227 42.272 42.059 -0.024 0.000 0.942 91 L HN -0.010 nan 8.230 nan 0.000 0.452 92 L N -2.439 118.749 121.223 -0.057 0.000 2.350 92 L HA 0.304 4.644 4.340 -0.000 0.000 0.260 92 L C 0.995 177.836 176.870 -0.048 0.000 1.015 92 L CA -0.267 54.554 54.840 -0.031 0.000 0.821 92 L CB 1.978 44.042 42.059 0.009 0.000 1.370 92 L HN -0.309 nan 8.230 nan 0.000 0.416 93 S N 0.317 116.005 115.700 -0.020 0.000 2.387 93 S HA -0.050 4.420 4.470 -0.000 0.000 0.226 93 S C 0.806 175.396 174.600 -0.017 0.000 1.026 93 S CA 1.013 59.205 58.200 -0.014 0.000 0.972 93 S CB -0.083 63.117 63.200 0.001 0.000 0.814 93 S HN 0.732 nan 8.310 nan 0.000 0.477 94 N N 1.331 120.025 118.700 -0.009 0.000 2.757 94 N HA 0.273 5.013 4.740 -0.000 0.000 0.296 94 N C -3.021 172.493 175.510 0.007 0.000 1.874 94 N CA -1.598 51.456 53.050 0.007 0.000 0.885 94 N CB 1.069 39.576 38.487 0.033 0.000 1.242 94 N HN 0.291 nan 8.380 nan 0.000 0.488 95 P HA 0.098 nan 4.420 nan 0.000 0.271 95 P C -1.050 176.257 177.300 0.012 0.000 1.218 95 P CA 0.065 63.065 63.100 -0.167 0.000 0.780 95 P CB 1.293 32.486 31.700 -0.845 0.000 0.901 96 Q N 1.523 121.502 119.800 0.298 0.000 2.375 96 Q HA 0.236 4.576 4.340 -0.000 0.000 0.271 96 Q C 0.164 176.650 176.000 0.809 0.000 1.074 96 Q CA -0.689 55.431 55.803 0.528 0.000 0.808 96 Q CB 1.944 30.869 28.738 0.311 0.000 1.327 96 Q HN 0.389 nan 8.270 nan 0.000 0.441 97 F N 1.706 122.056 119.950 0.667 0.000 2.098 97 F HA 0.144 4.671 4.527 -0.000 0.000 0.294 97 F C 0.465 176.552 175.800 0.479 0.000 1.107 97 F CA 1.133 59.465 58.000 0.553 0.000 1.234 97 F CB 0.544 39.727 39.000 0.305 0.000 1.002 97 F HN 0.456 nan 8.300 nan 0.000 0.472 98 I N 0.832 121.642 120.570 0.400 0.000 2.466 98 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 98 I C -1.401 174.830 176.117 0.191 0.000 1.026 98 I CA -0.859 60.571 61.300 0.217 0.000 1.078 98 I CB 2.122 40.157 38.000 0.059 0.000 1.249 98 I HN -0.426 nan 8.210 nan 0.000 0.429 99 V N 4.921 124.933 119.914 0.164 0.000 2.444 99 V HA 0.313 4.433 4.120 -0.000 0.000 0.294 99 V C -0.278 175.868 176.094 0.086 0.000 1.022 99 V CA -0.571 61.799 62.300 0.117 0.000 0.850 99 V CB 1.482 33.363 31.823 0.096 0.000 0.992 99 V HN 0.839 nan 8.190 nan 0.000 0.426 100 D N 3.548 123.987 120.400 0.066 0.000 2.723 100 D HA -0.144 4.496 4.640 -0.000 0.000 0.236 100 D C 0.722 177.042 176.300 0.034 0.000 1.138 100 D CA 1.757 55.785 54.000 0.046 0.000 0.676 100 D CB -0.819 40.006 40.800 0.042 0.000 1.069 100 D HN 1.542 nan 8.370 nan 0.000 0.430 101 G N -0.706 108.106 108.800 0.021 0.000 2.785 101 G HA2 0.180 4.140 3.960 -0.000 0.000 0.685 101 G HA3 0.180 4.140 3.960 -0.000 0.000 0.685 101 G C 0.079 174.943 174.900 -0.061 0.000 1.480 101 G CA 0.008 45.091 45.100 -0.029 0.000 0.915 101 G HN 1.103 nan 8.290 nan 0.000 0.576 102 A N 1.534 124.214 122.820 -0.234 0.000 2.506 102 A HA 0.796 5.116 4.320 -0.000 0.000 0.320 102 A C 0.948 178.460 177.584 -0.119 0.000 1.424 102 A CA 1.067 52.847 52.037 -0.427 0.000 1.044 102 A CB -0.232 17.980 19.000 -1.314 0.000 1.140 102 A HN 2.254 nan 8.150 nan 0.000 0.538 103 T N -0.949 113.678 114.554 0.121 0.000 2.927 103 T HA 0.461 4.811 4.350 -0.000 0.000 0.286 103 T C 1.221 176.011 174.700 0.151 0.000 1.040 103 T CA -0.532 61.622 62.100 0.089 0.000 1.010 103 T CB 1.067 69.961 68.868 0.044 0.000 1.177 103 T HN 0.657 nan 8.240 nan 0.000 0.546 104 R N -0.064 120.475 120.500 0.064 0.000 2.152 104 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 104 R C 1.772 178.079 176.300 0.011 0.000 1.117 104 R CA 1.800 57.921 56.100 0.035 0.000 0.981 104 R CB -1.577 28.715 30.300 -0.013 0.000 0.870 104 R HN 0.785 nan 8.270 nan 0.000 0.451 105 T N -1.494 113.070 114.554 0.017 0.000 3.113 105 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 105 T C 0.680 175.364 174.700 -0.026 0.000 1.143 105 T CA 0.862 62.960 62.100 -0.003 0.000 1.090 105 T CB -0.056 68.818 68.868 0.009 0.000 0.922 105 T HN 0.173 nan 8.240 nan 0.000 0.521 106 D N 0.979 121.378 120.400 -0.002 0.000 2.340 106 D HA 0.145 4.785 4.640 -0.000 0.000 0.220 106 D C 0.069 176.212 176.300 -0.262 0.000 1.039 106 D CA 0.124 54.072 54.000 -0.087 0.000 0.866 106 D CB 0.115 40.959 40.800 0.074 0.000 0.913 106 D HN 0.415 nan 8.370 nan 0.000 0.523 107 I N 1.579 122.032 120.570 -0.194 0.000 2.388 107 I HA 0.175 4.345 4.170 -0.000 0.000 0.281 107 I C -0.513 175.473 176.117 -0.218 0.000 1.046 107 I CA -0.564 60.592 61.300 -0.241 0.000 1.187 107 I CB 0.653 38.553 38.000 -0.167 0.000 1.351 107 I HN -0.151 nan 8.210 nan 0.000 0.472 108 C N 5.366 124.458 119.300 -0.348 0.000 2.356 108 C HA 0.307 4.767 4.460 -0.000 0.000 0.324 108 C C 0.649 175.389 174.990 -0.418 0.000 1.167 108 C CA -0.886 57.897 59.018 -0.392 0.000 1.420 108 C CB 1.001 28.381 27.740 -0.601 0.000 2.036 108 C HN 0.695 nan 8.230 nan 0.000 0.435 109 Q N 1.592 121.329 119.800 -0.104 0.000 2.304 109 Q HA 0.344 4.683 4.340 -0.000 0.000 0.301 109 Q C 0.802 176.819 176.000 0.029 0.000 1.063 109 Q CA 0.820 56.636 55.803 0.021 0.000 0.947 109 Q CB 0.707 29.593 28.738 0.248 0.000 1.201 109 Q HN 0.940 nan 8.270 nan 0.000 0.389 110 G N 1.427 110.286 108.800 0.099 0.000 2.849 110 G HA2 0.488 4.448 3.960 -0.000 0.000 0.174 110 G HA3 0.488 4.448 3.960 -0.000 0.000 0.174 110 G C -0.830 174.113 174.900 0.072 0.000 1.370 110 G CA -0.092 45.072 45.100 0.107 0.000 1.040 110 G HN 0.757 nan 8.290 nan 0.000 0.582 111 A N -0.379 122.461 122.820 0.032 0.000 3.118 111 A HA 0.579 4.899 4.320 -0.000 0.000 0.256 111 A C -0.534 177.188 177.584 0.230 0.000 1.667 111 A CA 0.075 52.136 52.037 0.041 0.000 1.338 111 A CB -0.900 18.049 19.000 -0.086 0.000 1.127 111 A HN 0.724 nan 8.150 nan 0.000 0.634 112 L N -0.279 121.089 121.223 0.242 0.000 2.549 112 L HA 0.620 4.960 4.340 -0.000 0.000 0.259 112 L C 0.337 177.327 176.870 0.199 0.000 0.934 112 L CA 0.016 54.999 54.840 0.238 0.000 0.865 112 L CB 1.776 43.976 42.059 0.235 0.000 1.352 112 L HN 0.240 nan 8.230 nan 0.000 0.410 113 G N 1.964 110.885 108.800 0.201 0.000 3.401 113 G HA2 0.249 4.209 3.960 -0.000 0.000 0.251 113 G HA3 0.249 4.209 3.960 -0.000 0.000 0.251 113 G C -0.104 174.953 174.900 0.261 0.000 0.960 113 G CA 0.319 45.563 45.100 0.240 0.000 1.900 113 G HN 0.713 nan 8.290 nan 0.000 0.645 114 D N -0.247 120.233 120.400 0.134 0.000 2.755 114 D HA -0.008 4.632 4.640 -0.000 0.000 0.257 114 D C 1.702 177.806 176.300 -0.327 0.000 1.291 114 D CA 0.068 53.990 54.000 -0.130 0.000 0.836 114 D CB 0.019 40.672 40.800 -0.246 0.000 1.059 114 D HN 0.239 nan 8.370 nan 0.000 0.486 115 S N 0.119 115.788 115.700 -0.050 0.000 2.419 115 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 115 S C 1.886 176.362 174.600 -0.206 0.000 1.016 115 S CA 0.503 58.616 58.200 -0.146 0.000 0.974 115 S CB -1.093 61.958 63.200 -0.248 0.000 0.786 115 S HN 0.590 nan 8.310 nan 0.000 0.492 116 W N 1.509 122.727 121.300 -0.135 0.000 2.358 116 W HA -0.009 4.650 4.660 -0.000 0.000 0.303 116 W C 1.811 178.221 176.519 -0.182 0.000 1.208 116 W CA 0.611 57.854 57.345 -0.170 0.000 1.274 116 W CB -1.329 28.045 29.460 -0.143 0.000 1.138 116 W HN 0.397 nan 8.180 nan 0.000 0.515 117 L N 1.208 121.774 121.223 -1.095 0.000 2.072 117 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 117 L C 2.387 178.980 176.870 -0.462 0.000 1.079 117 L CA 1.656 55.873 54.840 -1.038 0.000 0.752 117 L CB -1.162 39.939 42.059 -1.596 0.000 0.906 117 L HN -0.158 nan 8.230 nan 0.000 0.436 118 L N 0.160 121.140 121.223 -0.405 0.000 2.093 118 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 118 L C 2.696 179.484 176.870 -0.138 0.000 1.085 118 L CA 1.870 56.570 54.840 -0.233 0.000 0.755 118 L CB -1.657 40.284 42.059 -0.196 0.000 0.904 118 L HN 0.367 nan 8.230 nan 0.000 0.435 119 A N -0.892 121.850 122.820 -0.131 0.000 1.972 119 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 119 A C 2.475 180.120 177.584 0.102 0.000 1.169 119 A CA 1.574 53.585 52.037 -0.043 0.000 0.635 119 A CB -0.695 18.270 19.000 -0.059 0.000 0.810 119 A HN 0.379 nan 8.150 nan 0.000 0.446 120 A N -0.000 122.904 122.820 0.141 0.000 1.897 120 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 120 A C 2.085 179.820 177.584 0.252 0.000 1.181 120 A CA 1.358 53.663 52.037 0.446 0.000 0.620 120 A CB -0.534 18.735 19.000 0.447 0.000 0.821 120 A HN 0.475 nan 8.150 nan 0.000 0.443 121 I N -0.158 120.455 120.570 0.073 0.000 2.226 121 I HA -0.273 3.896 4.170 -0.000 0.000 0.245 121 I C 2.969 179.069 176.117 -0.029 0.000 1.100 121 I CA 1.024 62.255 61.300 -0.115 0.000 1.374 121 I CB -0.347 37.567 38.000 -0.143 0.000 1.057 121 I HN 0.357 nan 8.210 nan 0.000 0.413 122 A N 0.164 122.981 122.820 -0.005 0.000 1.877 122 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 122 A C 2.490 180.073 177.584 -0.002 0.000 1.186 122 A CA 2.234 54.273 52.037 0.003 0.000 0.620 122 A CB -0.766 18.220 19.000 -0.023 0.000 0.822 122 A HN 0.379 nan 8.150 nan 0.000 0.443 123 S N -0.518 115.194 115.700 0.020 0.000 2.382 123 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 123 S C 1.823 176.386 174.600 -0.062 0.000 1.027 123 S CA 1.319 59.506 58.200 -0.021 0.000 0.991 123 S CB -0.431 62.773 63.200 0.006 0.000 0.823 123 S HN 0.487 nan 8.310 nan 0.000 0.469 124 L N 2.462 123.654 121.223 -0.051 0.000 2.079 124 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 124 L C 2.447 179.261 176.870 -0.094 0.000 1.081 124 L CA 2.254 57.035 54.840 -0.098 0.000 0.752 124 L CB -1.447 40.490 42.059 -0.203 0.000 0.896 124 L HN 0.489 nan 8.230 nan 0.000 0.433 125 T N -3.518 110.997 114.554 -0.064 0.000 3.098 125 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 125 T C 1.731 176.388 174.700 -0.072 0.000 1.145 125 T CA 1.025 63.084 62.100 -0.070 0.000 1.092 125 T CB -0.646 68.216 68.868 -0.009 0.000 0.908 125 T HN 0.423 nan 8.240 nan 0.000 0.526 126 L N 0.288 121.467 121.223 -0.074 0.000 2.554 126 L HA 0.306 4.645 4.340 -0.000 0.000 0.226 126 L C 1.162 177.984 176.870 -0.079 0.000 1.137 126 L CA 0.296 55.090 54.840 -0.077 0.000 0.863 126 L CB -0.241 41.765 42.059 -0.088 0.000 0.985 126 L HN 0.372 nan 8.230 nan 0.000 0.451 127 N N 0.094 118.746 118.700 -0.081 0.000 2.623 127 N HA 0.019 4.759 4.740 -0.000 0.000 0.256 127 N C 0.793 176.261 175.510 -0.069 0.000 1.045 127 N CA -0.108 52.898 53.050 -0.075 0.000 0.863 127 N CB 0.996 39.437 38.487 -0.077 0.000 1.182 127 N HN -0.100 nan 8.380 nan 0.000 0.523 128 E N 1.739 121.899 120.200 -0.068 0.000 2.130 128 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 128 E C 1.060 177.637 176.600 -0.037 0.000 0.998 128 E CA 2.036 58.398 56.400 -0.063 0.000 0.806 128 E CB -0.046 29.610 29.700 -0.073 0.000 0.738 128 E HN 0.611 nan 8.360 nan 0.000 0.459 129 T N 0.781 115.309 114.554 -0.044 0.000 2.708 129 T HA -0.114 4.235 4.350 -0.000 0.000 0.266 129 T C 1.647 176.334 174.700 -0.021 0.000 1.037 129 T CA 1.531 63.614 62.100 -0.029 0.000 1.146 129 T CB -0.133 68.707 68.868 -0.046 0.000 0.865 129 T HN 0.142 nan 8.240 nan 0.000 0.435 130 I N 0.838 121.385 120.570 -0.038 0.000 2.500 130 I HA 0.039 4.209 4.170 -0.000 0.000 0.252 130 I C 2.264 178.357 176.117 -0.041 0.000 1.142 130 I CA 0.645 61.923 61.300 -0.036 0.000 1.451 130 I CB -1.443 36.553 38.000 -0.007 0.000 1.093 130 I HN 0.202 nan 8.210 nan 0.000 0.430 131 L N 1.050 122.241 121.223 -0.053 0.000 2.046 131 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 131 L C 2.761 179.607 176.870 -0.039 0.000 1.077 131 L CA 1.988 56.779 54.840 -0.082 0.000 0.747 131 L CB -1.113 40.875 42.059 -0.119 0.000 0.896 131 L HN 0.326 nan 8.230 nan 0.000 0.432 132 H N -0.349 118.662 119.070 -0.098 0.000 2.421 132 H HA -0.229 4.327 4.556 -0.000 0.000 0.298 132 H C 2.372 177.653 175.328 -0.078 0.000 1.087 132 H CA 1.737 57.739 56.048 -0.077 0.000 1.330 132 H CB 0.262 29.974 29.762 -0.083 0.000 1.388 132 H HN 0.398 nan 8.280 nan 0.000 0.526 133 R N 0.403 120.768 120.500 -0.226 0.000 2.073 133 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 133 R C 2.289 178.483 176.300 -0.176 0.000 1.120 133 R CA 1.495 57.400 56.100 -0.326 0.000 0.967 133 R CB -0.390 29.665 30.300 -0.409 0.000 0.862 133 R HN 0.120 nan 8.270 nan 0.000 0.436 134 V N 0.319 120.217 119.914 -0.027 0.000 2.453 134 V HA -0.036 4.084 4.120 -0.000 0.000 0.247 134 V C 0.647 176.856 176.094 0.191 0.000 1.048 134 V CA 1.079 63.472 62.300 0.156 0.000 1.049 134 V CB 0.331 32.231 31.823 0.130 0.000 0.672 134 V HN 0.127 nan 8.190 nan 0.000 0.457 135 V N 2.156 122.121 119.914 0.085 0.000 2.257 135 V HA 0.338 4.458 4.120 -0.000 0.000 0.269 135 V C -2.430 173.626 176.094 -0.064 0.000 1.040 135 V CA -1.890 60.495 62.300 0.142 0.000 0.813 135 V CB 0.577 32.504 31.823 0.172 0.000 1.065 135 V HN 0.319 nan 8.190 nan 0.000 0.457 136 P HA -0.020 nan 4.420 nan 0.000 0.266 136 P C -0.630 176.617 177.300 -0.089 0.000 1.193 136 P CA 0.220 63.135 63.100 -0.308 0.000 0.770 136 P CB 0.382 31.687 31.700 -0.657 0.000 0.836 137 Y N 1.551 121.817 120.300 -0.056 0.000 2.300 137 Y HA 0.411 4.961 4.550 -0.000 0.000 0.328 137 Y C 1.586 177.481 175.900 -0.008 0.000 1.270 137 Y CA 1.183 59.304 58.100 0.035 0.000 1.352 137 Y CB 0.472 39.004 38.460 0.120 0.000 1.286 137 Y HN 0.733 nan 8.280 nan 0.000 0.536 138 G N 2.624 110.926 108.800 -0.830 0.000 2.136 138 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 138 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 138 G C -0.401 174.305 174.900 -0.324 0.000 0.989 138 G CA 0.057 44.862 45.100 -0.493 0.000 0.682 138 G HN 0.632 nan 8.290 nan 0.000 0.522 139 Q N 0.357 119.899 119.800 -0.429 0.000 2.257 139 Q HA 0.641 4.981 4.340 -0.000 0.000 0.255 139 Q C 0.247 176.004 176.000 -0.405 0.000 0.920 139 Q CA 0.275 55.758 55.803 -0.533 0.000 0.927 139 Q CB 1.864 30.015 28.738 -0.979 0.000 1.229 139 Q HN 0.808 nan 8.270 nan 0.000 0.433 140 S N 0.701 116.253 115.700 -0.246 0.000 2.643 140 S HA 0.464 4.934 4.470 -0.000 0.000 0.270 140 S C -0.769 173.762 174.600 -0.115 0.000 1.166 140 S CA -0.771 57.390 58.200 -0.064 0.000 0.815 140 S CB 0.342 63.558 63.200 0.028 0.000 1.139 140 S HN 0.507 nan 8.310 nan 0.000 0.472 141 F N 1.005 121.031 119.950 0.126 0.000 2.693 141 F HA 0.366 4.893 4.527 -0.000 0.000 0.303 141 F C 1.627 177.307 175.800 -0.201 0.000 1.097 141 F CA -0.184 57.679 58.000 -0.227 0.000 1.330 141 F CB 0.232 39.075 39.000 -0.260 0.000 1.067 141 F HN 0.432 nan 8.300 nan 0.000 0.565 142 Q N -0.078 119.792 119.800 0.116 0.000 3.074 142 Q HA 0.174 4.514 4.340 -0.000 0.000 0.231 142 Q C 0.136 176.204 176.000 0.114 0.000 1.167 142 Q CA -0.211 55.655 55.803 0.106 0.000 0.313 142 Q CB -0.390 28.405 28.738 0.095 0.000 5.795 142 Q HN -0.058 nan 8.270 nan 0.000 0.323 143 E N 0.389 120.635 120.200 0.076 0.000 2.465 143 E HA 0.318 4.668 4.350 -0.000 0.000 0.260 143 E C 0.466 177.089 176.600 0.039 0.000 0.980 143 E CA 1.350 57.783 56.400 0.055 0.000 0.927 143 E CB -0.046 29.675 29.700 0.035 0.000 0.934 143 E HN 0.659 nan 8.360 nan 0.000 0.459 144 G N 2.640 111.455 108.800 0.026 0.000 2.155 144 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 144 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 144 G C -0.180 174.697 174.900 -0.039 0.000 0.983 144 G CA 0.404 45.488 45.100 -0.027 0.000 0.676 144 G HN 0.547 nan 8.290 nan 0.000 0.528 145 Y N 0.418 120.659 120.300 -0.098 0.000 2.377 145 Y HA 0.467 5.017 4.550 -0.000 0.000 0.330 145 Y C 0.659 176.505 175.900 -0.090 0.000 1.108 145 Y CA -0.224 57.804 58.100 -0.120 0.000 1.308 145 Y CB 1.151 39.611 38.460 0.001 0.000 1.216 145 Y HN 0.616 nan 8.280 nan 0.000 0.518 146 A N 4.238 126.597 122.820 -0.768 0.000 2.543 146 A HA 0.455 4.775 4.320 -0.000 0.000 0.279 146 A C 1.034 178.230 177.584 -0.646 0.000 0.917 146 A CA 0.019 51.680 52.037 -0.627 0.000 1.036 146 A CB -0.845 17.939 19.000 -0.361 0.000 1.227 146 A HN 1.767 nan 8.150 nan 0.000 0.503 147 G N 0.054 108.156 108.800 -1.163 0.000 2.225 147 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.267 147 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.267 147 G C 0.047 175.024 174.900 0.129 0.000 1.024 147 G CA 0.843 45.773 45.100 -0.284 0.000 0.784 147 G HN 1.305 nan 8.290 nan 0.000 0.507 148 I N -1.013 119.468 120.570 -0.148 0.000 2.619 148 I HA 0.817 4.987 4.170 -0.000 0.000 0.292 148 I C -0.753 175.218 176.117 -0.243 0.000 1.100 148 I CA -1.497 59.813 61.300 0.016 0.000 1.043 148 I CB 1.181 38.995 38.000 -0.310 0.000 1.239 148 I HN -0.080 nan 8.210 nan 0.000 0.420 149 F N 4.656 124.762 119.950 0.261 0.000 2.664 149 F HA 0.656 5.183 4.527 -0.000 0.000 0.329 149 F C -0.420 175.425 175.800 0.075 0.000 1.090 149 F CA -0.462 57.610 58.000 0.120 0.000 0.978 149 F CB 1.733 40.808 39.000 0.125 0.000 1.378 149 F HN 0.562 nan 8.300 nan 0.000 0.495 150 H N -1.701 117.121 119.070 -0.413 0.000 3.037 150 H HA 0.772 5.328 4.556 -0.000 0.000 0.355 150 H C -2.169 172.699 175.328 -0.767 0.000 1.263 150 H CA -1.135 54.673 56.048 -0.400 0.000 1.129 150 H CB 2.043 31.537 29.762 -0.446 0.000 1.861 150 H HN 0.394 nan 8.280 nan 0.000 0.546 151 F N -0.259 119.735 119.950 0.073 0.000 2.643 151 F HA 0.407 4.934 4.527 -0.000 0.000 0.314 151 F C -0.746 175.125 175.800 0.119 0.000 1.096 151 F CA -0.872 57.158 58.000 0.050 0.000 0.953 151 F CB 2.724 41.840 39.000 0.194 0.000 1.345 151 F HN 0.554 nan 8.300 nan 0.000 0.468 152 Q N 2.093 122.104 119.800 0.353 0.000 2.337 152 Q HA 0.792 5.132 4.340 -0.000 0.000 0.266 152 Q C -1.479 174.860 176.000 0.565 0.000 1.023 152 Q CA -0.804 55.234 55.803 0.392 0.000 0.829 152 Q CB 3.136 32.053 28.738 0.298 0.000 1.306 152 Q HN 0.507 nan 8.270 nan 0.000 0.449 153 L N 0.587 122.107 121.223 0.494 0.000 2.350 153 L HA 0.509 4.849 4.340 -0.000 0.000 0.260 153 L C -1.005 175.892 176.870 0.045 0.000 1.015 153 L CA -0.939 54.120 54.840 0.363 0.000 0.821 153 L CB 2.213 44.343 42.059 0.118 0.000 1.370 153 L HN 0.632 nan 8.230 nan 0.000 0.416 154 W N 3.531 124.510 121.300 -0.535 0.000 2.433 154 W HA 0.338 4.998 4.660 -0.000 0.000 0.331 154 W C -1.305 174.899 176.519 -0.525 0.000 1.110 154 W CA -0.119 56.675 57.345 -0.918 0.000 1.450 154 W CB 1.145 29.974 29.460 -1.052 0.000 1.348 154 W HN 0.534 nan 8.180 nan 0.000 0.415 155 Q N 4.702 123.984 119.800 -0.863 0.000 2.421 155 Q HA 0.221 4.561 4.340 -0.000 0.000 0.280 155 Q C -0.089 175.401 176.000 -0.850 0.000 1.085 155 Q CA -0.867 54.369 55.803 -0.945 0.000 0.807 155 Q CB 1.815 29.942 28.738 -1.019 0.000 1.405 155 Q HN 0.514 nan 8.270 nan 0.000 0.419 156 F N 0.318 120.010 119.950 -0.430 0.000 3.100 156 F HA -0.239 4.288 4.527 -0.000 0.000 0.284 156 F C 1.076 176.618 175.800 -0.430 0.000 0.875 156 F CA 1.325 59.130 58.000 -0.325 0.000 1.039 156 F CB -2.182 36.696 39.000 -0.203 0.000 1.111 156 F HN 0.892 nan 8.300 nan 0.000 0.575 157 G N -0.420 107.999 108.800 -0.634 0.000 2.149 157 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.235 157 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.235 157 G C -0.030 174.225 174.900 -1.075 0.000 1.018 157 G CA 0.483 45.152 45.100 -0.718 0.000 0.728 157 G HN 1.209 nan 8.290 nan 0.000 0.508 158 E N -2.462 116.760 120.200 -1.630 0.000 2.421 158 E HA 0.340 4.690 4.350 -0.000 0.000 0.276 158 E C -1.328 174.866 176.600 -0.677 0.000 1.154 158 E CA -1.390 54.392 56.400 -1.031 0.000 0.883 158 E CB 0.234 29.781 29.700 -0.255 0.000 1.429 158 E HN 0.218 nan 8.360 nan 0.000 0.436 159 W N 1.820 123.182 121.300 0.104 0.000 2.358 159 W HA 0.461 5.121 4.660 -0.000 0.000 0.307 159 W C 0.062 176.649 176.519 0.113 0.000 1.203 159 W CA -0.338 57.124 57.345 0.194 0.000 1.279 159 W CB 1.523 31.141 29.460 0.263 0.000 1.264 159 W HN 0.452 nan 8.180 nan 0.000 0.474 160 V N 0.691 120.774 119.914 0.281 0.000 2.628 160 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 160 V C -0.873 175.384 176.094 0.271 0.000 1.045 160 V CA -1.118 61.327 62.300 0.242 0.000 0.905 160 V CB 1.871 33.810 31.823 0.195 0.000 0.997 160 V HN 0.474 nan 8.190 nan 0.000 0.436 161 D N 2.725 123.286 120.400 0.268 0.000 2.280 161 D HA 0.560 5.199 4.640 -0.000 0.000 0.243 161 D C -0.656 175.824 176.300 0.299 0.000 1.129 161 D CA -0.176 53.989 54.000 0.274 0.000 0.848 161 D CB 1.661 42.614 40.800 0.255 0.000 1.107 161 D HN 0.629 nan 8.370 nan 0.000 0.471 162 V N 5.166 125.262 119.914 0.305 0.000 2.417 162 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 162 V C 0.271 176.596 176.094 0.385 0.000 1.024 162 V CA -0.844 61.656 62.300 0.334 0.000 0.861 162 V CB 1.264 33.218 31.823 0.219 0.000 0.985 162 V HN 0.532 nan 8.190 nan 0.000 0.436 163 V N 4.237 124.383 119.914 0.387 0.000 2.966 163 V HA 0.988 5.108 4.120 -0.000 0.000 0.317 163 V C -0.271 176.122 176.094 0.498 0.000 1.070 163 V CA -0.572 61.968 62.300 0.400 0.000 1.008 163 V CB 1.863 33.850 31.823 0.275 0.000 1.070 163 V HN 0.993 nan 8.190 nan 0.000 0.457 164 V N 0.010 120.274 119.914 0.582 0.000 3.120 164 V HA 0.722 4.842 4.120 -0.000 0.000 0.303 164 V C -0.924 175.608 176.094 0.731 0.000 1.238 164 V CA -0.550 62.139 62.300 0.648 0.000 1.008 164 V CB 1.479 33.681 31.823 0.631 0.000 1.064 164 V HN 1.202 nan 8.190 nan 0.000 0.434 165 D N 0.716 121.506 120.400 0.650 0.000 2.387 165 D HA 0.385 5.025 4.640 -0.000 0.000 0.251 165 D C 0.302 176.954 176.300 0.586 0.000 1.141 165 D CA -0.012 54.356 54.000 0.613 0.000 0.987 165 D CB 0.836 41.772 40.800 0.228 0.000 1.116 165 D HN 0.761 nan 8.370 nan 0.000 0.491 166 D N -0.286 120.469 120.400 0.591 0.000 2.336 166 D HA 0.035 4.675 4.640 -0.000 0.000 0.228 166 D C 0.143 176.704 176.300 0.435 0.000 1.120 166 D CA -0.405 53.935 54.000 0.568 0.000 0.839 166 D CB -0.616 40.623 40.800 0.732 0.000 0.932 166 D HN 0.290 nan 8.370 nan 0.000 0.509 167 L N 0.643 122.113 121.223 0.410 0.000 2.410 167 L HA 0.234 4.574 4.340 -0.000 0.000 0.273 167 L C 0.166 177.386 176.870 0.582 0.000 1.144 167 L CA 0.008 55.102 54.840 0.424 0.000 0.863 167 L CB 0.643 42.920 42.059 0.363 0.000 1.140 167 L HN -0.065 nan 8.230 nan 0.000 0.463 168 L N 5.459 126.928 121.223 0.410 0.000 2.354 168 L HA 0.527 4.866 4.340 -0.000 0.000 0.269 168 L C -2.333 174.471 176.870 -0.111 0.000 1.005 168 L CA -2.091 52.906 54.840 0.261 0.000 0.819 168 L CB 2.271 44.465 42.059 0.225 0.000 1.311 168 L HN 0.317 nan 8.230 nan 0.000 0.423 169 P HA 0.107 nan 4.420 nan 0.000 0.267 169 P C -0.946 176.073 177.300 -0.470 0.000 1.209 169 P CA -0.029 62.589 63.100 -0.803 0.000 0.763 169 P CB 0.664 31.869 31.700 -0.825 0.000 0.816 170 T N 0.352 114.669 114.554 -0.394 0.000 2.896 170 T HA 0.610 4.960 4.350 -0.000 0.000 0.297 170 T C -1.072 173.473 174.700 -0.258 0.000 1.108 170 T CA -1.037 60.900 62.100 -0.272 0.000 1.004 170 T CB 1.900 70.678 68.868 -0.149 0.000 1.159 170 T HN 0.176 nan 8.240 nan 0.000 0.499 171 K N 1.065 121.330 120.400 -0.224 0.000 2.545 171 K HA 0.376 4.696 4.320 -0.000 0.000 0.252 171 K C -0.951 175.567 176.600 -0.136 0.000 0.948 171 K CA -0.496 55.681 56.287 -0.182 0.000 0.827 171 K CB 0.678 33.059 32.500 -0.198 0.000 1.128 171 K HN 0.767 nan 8.250 nan 0.000 0.429 172 D N 3.354 123.692 120.400 -0.104 0.000 2.723 172 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 172 D C 0.641 176.894 176.300 -0.079 0.000 1.138 172 D CA 1.826 55.778 54.000 -0.079 0.000 0.676 172 D CB -1.080 39.676 40.800 -0.073 0.000 1.069 172 D HN 1.107 nan 8.370 nan 0.000 0.430 173 G N -1.230 107.523 108.800 -0.078 0.000 2.184 173 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.264 173 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.264 173 G C 0.321 175.178 174.900 -0.072 0.000 0.975 173 G CA 0.814 45.877 45.100 -0.062 0.000 0.642 173 G HN 0.359 nan 8.290 nan 0.000 0.536 174 K N -0.023 120.310 120.400 -0.112 0.000 2.156 174 K HA 0.628 4.948 4.320 -0.000 0.000 0.254 174 K C 0.676 177.170 176.600 -0.176 0.000 0.950 174 K CA -0.933 55.267 56.287 -0.145 0.000 0.849 174 K CB 1.601 33.990 32.500 -0.185 0.000 1.100 174 K HN 0.198 nan 8.250 nan 0.000 0.434 175 L N 2.193 123.314 121.223 -0.169 0.000 2.455 175 L HA 0.018 4.358 4.340 -0.000 0.000 0.272 175 L C 1.610 178.306 176.870 -0.290 0.000 1.174 175 L CA -0.301 54.438 54.840 -0.169 0.000 0.869 175 L CB 0.526 42.556 42.059 -0.049 0.000 1.130 175 L HN 0.352 nan 8.230 nan 0.000 0.474 176 V N 3.024 122.665 119.914 -0.455 0.000 2.535 176 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 176 V C 0.926 176.589 176.094 -0.718 0.000 1.045 176 V CA 1.259 63.135 62.300 -0.707 0.000 1.058 176 V CB -0.397 30.741 31.823 -1.142 0.000 0.689 176 V HN 0.468 nan 8.190 nan 0.000 0.461 177 F N -1.229 118.626 119.950 -0.159 0.000 2.537 177 F HA 0.449 4.976 4.527 -0.000 0.000 0.232 177 F C 0.625 176.439 175.800 0.023 0.000 1.007 177 F CA -1.017 56.928 58.000 -0.091 0.000 1.042 177 F CB -0.521 38.373 39.000 -0.175 0.000 2.119 177 F HN -0.310 nan 8.300 nan 0.000 0.625 178 V N 1.920 121.970 119.914 0.227 0.000 2.901 178 V HA 0.140 4.260 4.120 -0.000 0.000 0.307 178 V C -0.330 175.773 176.094 0.014 0.000 1.084 178 V CA 0.221 62.535 62.300 0.024 0.000 1.184 178 V CB -0.135 31.639 31.823 -0.082 0.000 0.941 178 V HN 0.753 nan 8.190 nan 0.000 0.493 179 H N 2.926 121.914 119.070 -0.137 0.000 3.037 179 H HA 0.493 5.049 4.556 -0.000 0.000 0.355 179 H C -0.764 174.425 175.328 -0.230 0.000 1.263 179 H CA -0.582 55.348 56.048 -0.197 0.000 1.129 179 H CB 1.445 31.107 29.762 -0.167 0.000 1.861 179 H HN 0.582 nan 8.280 nan 0.000 0.546 180 S N -0.503 115.068 115.700 -0.215 0.000 2.646 180 S HA 0.495 4.965 4.470 -0.000 0.000 0.276 180 S C 1.355 175.903 174.600 -0.087 0.000 1.222 180 S CA 0.072 58.140 58.200 -0.220 0.000 1.014 180 S CB 0.906 63.957 63.200 -0.250 0.000 0.991 180 S HN 0.799 nan 8.310 nan 0.000 0.533 181 A N 2.681 125.458 122.820 -0.071 0.000 2.070 181 A HA 0.028 4.348 4.320 -0.000 0.000 0.220 181 A C 0.988 178.558 177.584 -0.024 0.000 1.159 181 A CA 1.056 53.083 52.037 -0.017 0.000 0.656 181 A CB -0.268 18.724 19.000 -0.012 0.000 0.800 181 A HN 0.749 nan 8.150 nan 0.000 0.453 182 Q N -0.069 119.699 119.800 -0.053 0.000 2.377 182 Q HA 0.303 4.643 4.340 -0.000 0.000 0.249 182 Q C 1.211 177.132 176.000 -0.131 0.000 1.005 182 Q CA 0.372 56.138 55.803 -0.063 0.000 0.912 182 Q CB 1.037 29.752 28.738 -0.040 0.000 1.223 182 Q HN 0.384 nan 8.270 nan 0.000 0.459 183 G N 3.333 112.065 108.800 -0.112 0.000 2.516 183 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.221 183 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.221 183 G C 0.813 175.565 174.900 -0.247 0.000 1.107 183 G CA 0.987 45.991 45.100 -0.160 0.000 0.747 183 G HN 0.766 nan 8.290 nan 0.000 0.567 184 N N -1.067 117.516 118.700 -0.195 0.000 2.214 184 N HA 0.166 4.905 4.740 -0.000 0.000 0.214 184 N C 0.246 175.613 175.510 -0.237 0.000 1.132 184 N CA -0.278 52.689 53.050 -0.138 0.000 0.856 184 N CB 0.407 38.906 38.487 0.021 0.000 1.020 184 N HN 0.310 nan 8.380 nan 0.000 0.509 185 E N 0.309 120.232 120.200 -0.461 0.000 2.151 185 E HA 0.178 4.528 4.350 -0.000 0.000 0.275 185 E C -0.926 175.287 176.600 -0.646 0.000 0.936 185 E CA -0.750 55.477 56.400 -0.289 0.000 0.777 185 E CB 0.682 30.323 29.700 -0.099 0.000 1.108 185 E HN 0.265 nan 8.360 nan 0.000 0.401 186 F N 3.719 123.702 119.950 0.055 0.000 2.706 186 F HA 0.121 4.648 4.527 -0.000 0.000 0.313 186 F C 1.399 177.124 175.800 -0.124 0.000 1.096 186 F CA -0.819 57.184 58.000 0.006 0.000 1.219 186 F CB 0.150 39.258 39.000 0.179 0.000 1.051 186 F HN 0.636 nan 8.300 nan 0.000 0.568 187 W N 1.043 122.170 121.300 -0.287 0.000 2.338 187 W HA -0.188 4.472 4.660 -0.000 0.000 0.304 187 W C 1.838 178.230 176.519 -0.211 0.000 1.212 187 W CA 1.555 58.525 57.345 -0.626 0.000 1.264 187 W CB -1.483 27.325 29.460 -1.087 0.000 1.142 187 W HN 0.177 nan 8.180 nan 0.000 0.512 188 S N 1.550 116.409 115.700 -1.402 0.000 2.406 188 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 188 S C 2.213 176.511 174.600 -0.503 0.000 1.020 188 S CA 1.279 58.726 58.200 -1.254 0.000 0.965 188 S CB -0.883 61.419 63.200 -1.498 0.000 0.798 188 S HN 0.309 nan 8.310 nan 0.000 0.488 189 A N 2.070 124.718 122.820 -0.287 0.000 1.902 189 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 189 A C 2.288 179.938 177.584 0.109 0.000 1.181 189 A CA 1.326 53.361 52.037 -0.003 0.000 0.623 189 A CB -0.811 18.276 19.000 0.145 0.000 0.818 189 A HN 0.533 nan 8.150 nan 0.000 0.443 190 L N -1.045 120.264 121.223 0.143 0.000 2.109 190 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 190 L C 2.481 179.330 176.870 -0.035 0.000 1.086 190 L CA 0.773 55.787 54.840 0.291 0.000 0.760 190 L CB -0.448 41.940 42.059 0.548 0.000 0.910 190 L HN 0.457 nan 8.230 nan 0.000 0.437 191 L N 0.175 121.071 121.223 -0.546 0.000 2.056 191 L HA -0.202 4.137 4.340 -0.000 0.000 0.207 191 L C 2.424 179.081 176.870 -0.355 0.000 1.078 191 L CA 1.809 56.010 54.840 -1.065 0.000 0.749 191 L CB -0.640 40.979 42.059 -0.734 0.000 0.901 191 L HN 0.284 nan 8.230 nan 0.000 0.433 192 E N -0.444 119.645 120.200 -0.185 0.000 2.110 192 E HA -0.300 4.050 4.350 -0.000 0.000 0.193 192 E C 2.226 178.812 176.600 -0.025 0.000 0.988 192 E CA 1.289 57.650 56.400 -0.064 0.000 0.804 192 E CB -0.097 29.596 29.700 -0.013 0.000 0.745 192 E HN 0.555 nan 8.360 nan 0.000 0.458 193 K N 0.057 120.500 120.400 0.072 0.000 2.057 193 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 193 K C 2.024 178.633 176.600 0.014 0.000 1.050 193 K CA 1.083 57.441 56.287 0.117 0.000 0.935 193 K CB -0.149 32.613 32.500 0.437 0.000 0.715 193 K HN 0.141 nan 8.250 nan 0.000 0.439 194 A N 0.119 122.978 122.820 0.065 0.000 1.933 194 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 194 A C 1.994 179.531 177.584 -0.078 0.000 1.175 194 A CA 1.218 53.299 52.037 0.072 0.000 0.628 194 A CB -0.737 18.404 19.000 0.234 0.000 0.814 194 A HN 0.548 nan 8.150 nan 0.000 0.444 195 Y N 0.192 120.382 120.300 -0.184 0.000 2.263 195 Y HA 0.047 4.597 4.550 -0.000 0.000 0.292 195 Y C 2.646 178.376 175.900 -0.282 0.000 1.130 195 Y CA 0.858 58.834 58.100 -0.208 0.000 1.179 195 Y CB -0.279 38.076 38.460 -0.174 0.000 0.998 195 Y HN 0.316 nan 8.280 nan 0.000 0.532 196 A N 0.253 122.913 122.820 -0.267 0.000 1.933 196 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 196 A C 2.253 179.470 177.584 -0.611 0.000 1.175 196 A CA 1.840 53.634 52.037 -0.404 0.000 0.628 196 A CB -0.703 17.855 19.000 -0.736 0.000 0.814 196 A HN 0.489 nan 8.150 nan 0.000 0.444 197 K N 0.283 120.087 120.400 -0.994 0.000 2.032 197 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 197 K C 1.785 178.072 176.600 -0.522 0.000 1.048 197 K CA 2.105 57.591 56.287 -1.335 0.000 0.927 197 K CB -0.424 31.502 32.500 -0.957 0.000 0.712 197 K HN 0.450 nan 8.250 nan 0.000 0.441 198 V N -0.952 118.701 119.914 -0.435 0.000 2.970 198 V HA -0.050 4.070 4.120 -0.000 0.000 0.260 198 V C 1.120 177.059 176.094 -0.259 0.000 1.100 198 V CA 1.517 63.595 62.300 -0.370 0.000 1.122 198 V CB -0.489 30.948 31.823 -0.644 0.000 0.721 198 V HN 0.294 nan 8.190 nan 0.000 0.483 199 N N 0.376 118.901 118.700 -0.291 0.000 2.236 199 N HA 0.270 5.010 4.740 -0.000 0.000 0.196 199 N C 1.531 177.023 175.510 -0.030 0.000 1.114 199 N CA 1.014 53.968 53.050 -0.160 0.000 0.859 199 N CB 1.376 39.766 38.487 -0.161 0.000 0.982 199 N HN 0.720 nan 8.380 nan 0.000 0.493 200 G N 0.786 109.575 108.800 -0.018 0.000 2.345 200 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 200 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 200 G C 0.049 175.135 174.900 0.309 0.000 1.058 200 G CA 0.353 45.530 45.100 0.129 0.000 0.632 200 G HN 0.672 nan 8.290 nan 0.000 0.508 201 S N -2.042 113.824 115.700 0.276 0.000 2.645 201 S HA 0.545 5.015 4.470 -0.000 0.000 0.268 201 S C 0.220 174.970 174.600 0.250 0.000 1.110 201 S CA 0.156 58.618 58.200 0.436 0.000 0.823 201 S CB 0.368 63.847 63.200 0.464 0.000 1.091 201 S HN 0.530 nan 8.310 nan 0.000 0.466 202 Y N 0.891 121.318 120.300 0.212 0.000 2.145 202 Y HA -0.011 4.539 4.550 -0.000 0.000 0.286 202 Y C 2.711 178.599 175.900 -0.021 0.000 1.145 202 Y CA 2.086 60.150 58.100 -0.059 0.000 1.148 202 Y CB -0.164 37.998 38.460 -0.496 0.000 0.981 202 Y HN 0.938 nan 8.280 nan 0.000 0.507 203 E N 0.157 120.476 120.200 0.197 0.000 2.209 203 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 203 E C 2.173 178.913 176.600 0.233 0.000 0.993 203 E CA 0.798 57.264 56.400 0.109 0.000 0.819 203 E CB -0.181 29.428 29.700 -0.153 0.000 0.745 203 E HN 0.452 nan 8.360 nan 0.000 0.477 204 A N 0.512 123.528 122.820 0.327 0.000 2.125 204 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 204 A C 1.948 179.700 177.584 0.280 0.000 1.156 204 A CA 0.748 52.977 52.037 0.320 0.000 0.671 204 A CB -0.331 18.815 19.000 0.243 0.000 0.794 204 A HN 0.307 nan 8.150 nan 0.000 0.459 205 L N -0.612 120.782 121.223 0.285 0.000 2.509 205 L HA 0.068 4.408 4.340 -0.000 0.000 0.222 205 L C 1.267 178.423 176.870 0.478 0.000 1.123 205 L CA 0.082 55.174 54.840 0.420 0.000 0.856 205 L CB -0.179 42.023 42.059 0.239 0.000 0.985 205 L HN 0.303 nan 8.230 nan 0.000 0.456 206 S N 1.130 117.017 115.700 0.312 0.000 2.507 206 S HA 0.401 4.871 4.470 -0.000 0.000 0.299 206 S C 0.497 175.257 174.600 0.266 0.000 1.214 206 S CA 0.435 58.800 58.200 0.274 0.000 1.137 206 S CB -0.698 62.609 63.200 0.177 0.000 1.009 206 S HN 0.564 nan 8.310 nan 0.000 0.512 207 G N 2.788 111.789 108.800 0.336 0.000 2.895 207 G HA2 0.418 4.378 3.960 -0.000 0.000 0.686 207 G HA3 0.418 4.378 3.960 -0.000 0.000 0.686 207 G C -0.077 174.681 174.900 -0.236 0.000 1.108 207 G CA -0.474 44.700 45.100 0.122 0.000 0.761 207 G HN 1.646 nan 8.290 nan 0.000 0.611 208 G N -1.007 107.397 108.800 -0.661 0.000 2.313 208 G HA2 0.608 4.567 3.960 -0.000 0.000 0.296 208 G HA3 0.608 4.567 3.960 -0.000 0.000 0.296 208 G C -0.722 173.604 174.900 -0.956 0.000 1.356 208 G CA 0.456 44.707 45.100 -1.415 0.000 0.833 208 G HN 2.220 nan 8.290 nan 0.000 0.552 209 C N 0.485 119.292 119.300 -0.823 0.000 2.351 209 C HA 0.690 5.149 4.460 -0.000 0.000 0.326 209 C C 2.132 177.025 174.990 -0.162 0.000 1.272 209 C CA 0.523 59.333 59.018 -0.346 0.000 1.650 209 C CB 0.314 27.890 27.740 -0.273 0.000 2.257 209 C HN 0.864 nan 8.230 nan 0.000 0.505 210 T N 2.786 117.290 114.554 -0.084 0.000 2.759 210 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 210 T C 1.920 176.282 174.700 -0.564 0.000 1.042 210 T CA 2.176 64.124 62.100 -0.255 0.000 1.140 210 T CB -0.103 68.502 68.868 -0.439 0.000 0.864 210 T HN 0.809 nan 8.240 nan 0.000 0.455 211 S N 0.836 116.324 115.700 -0.354 0.000 2.400 211 S HA -0.149 4.320 4.470 -0.000 0.000 0.232 211 S C 2.041 176.646 174.600 0.008 0.000 1.025 211 S CA 1.187 59.316 58.200 -0.119 0.000 0.993 211 S CB -0.265 62.965 63.200 0.050 0.000 0.808 211 S HN 0.658 nan 8.310 nan 0.000 0.478 212 E N 1.108 121.290 120.200 -0.030 0.000 2.072 212 E HA -0.121 4.228 4.350 -0.000 0.000 0.191 212 E C 2.109 178.777 176.600 0.113 0.000 0.985 212 E CA 1.005 57.419 56.400 0.024 0.000 0.801 212 E CB -0.228 29.423 29.700 -0.082 0.000 0.750 212 E HN 0.493 nan 8.360 nan 0.000 0.452 213 A N 0.454 123.369 122.820 0.159 0.000 1.897 213 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 213 A C 1.865 179.485 177.584 0.060 0.000 1.181 213 A CA 0.894 52.917 52.037 -0.023 0.000 0.620 213 A CB -0.694 18.243 19.000 -0.106 0.000 0.821 213 A HN 0.306 nan 8.150 nan 0.000 0.443 214 F N 1.262 121.279 119.950 0.112 0.000 2.043 214 F HA -0.232 4.295 4.527 -0.000 0.000 0.297 214 F C 2.645 178.520 175.800 0.125 0.000 1.121 214 F CA 1.379 59.479 58.000 0.167 0.000 1.199 214 F CB -1.205 37.871 39.000 0.128 0.000 0.968 214 F HN 0.596 nan 8.300 nan 0.000 0.478 215 E N -0.410 119.960 120.200 0.283 0.000 2.153 215 E HA -0.216 4.133 4.350 -0.000 0.000 0.194 215 E C 1.266 177.949 176.600 0.138 0.000 0.988 215 E CA 1.565 58.055 56.400 0.150 0.000 0.811 215 E CB -0.627 29.151 29.700 0.130 0.000 0.746 215 E HN 0.295 nan 8.360 nan 0.000 0.466 216 D N -0.160 120.286 120.400 0.077 0.000 2.350 216 D HA -0.060 4.580 4.640 -0.000 0.000 0.216 216 D C 0.783 177.089 176.300 0.009 0.000 0.968 216 D CA 0.683 54.675 54.000 -0.014 0.000 0.894 216 D CB -0.065 40.675 40.800 -0.100 0.000 0.909 216 D HN 0.235 nan 8.370 nan 0.000 0.520 217 F N -0.638 119.463 119.950 0.251 0.000 2.704 217 F HA 0.150 4.677 4.527 -0.000 0.000 0.304 217 F C 1.953 178.002 175.800 0.415 0.000 1.094 217 F CA 0.288 58.480 58.000 0.320 0.000 1.275 217 F CB 0.213 39.361 39.000 0.247 0.000 1.073 217 F HN -0.048 nan 8.300 nan 0.000 0.586 218 T N -5.922 108.872 114.554 0.400 0.000 3.051 218 T HA 0.348 4.698 4.350 -0.000 0.000 0.254 218 T C 1.673 176.343 174.700 -0.050 0.000 0.916 218 T CA 0.591 62.879 62.100 0.313 0.000 0.894 218 T CB 0.220 69.175 68.868 0.145 0.000 1.251 218 T HN 0.207 nan 8.240 nan 0.000 0.517 219 G N 1.367 109.849 108.800 -0.531 0.000 2.153 219 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.252 219 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.252 219 G C 0.556 175.054 174.900 -0.670 0.000 0.994 219 G CA 0.252 44.465 45.100 -1.478 0.000 0.698 219 G HN 1.089 nan 8.290 nan 0.000 0.521 220 G N -1.371 107.261 108.800 -0.281 0.000 2.525 220 G HA2 0.748 4.708 3.960 -0.000 0.000 0.287 220 G HA3 0.748 4.708 3.960 -0.000 0.000 0.287 220 G C 0.329 175.180 174.900 -0.081 0.000 1.350 220 G CA 0.187 45.201 45.100 -0.144 0.000 1.039 220 G HN 1.556 nan 8.290 nan 0.000 0.513 221 V N -1.432 118.456 119.914 -0.043 0.000 2.427 221 V HA 0.750 4.870 4.120 -0.000 0.000 0.286 221 V C 0.198 176.301 176.094 0.015 0.000 1.034 221 V CA -0.302 61.989 62.300 -0.015 0.000 0.893 221 V CB 0.694 32.501 31.823 -0.028 0.000 0.982 221 V HN 0.967 nan 8.190 nan 0.000 0.452 222 T N 1.892 116.474 114.554 0.048 0.000 2.895 222 T HA 0.795 5.144 4.350 -0.000 0.000 0.283 222 T C -0.530 174.180 174.700 0.016 0.000 1.014 222 T CA -0.535 61.620 62.100 0.091 0.000 1.037 222 T CB 1.678 70.653 68.868 0.178 0.000 1.006 222 T HN 1.140 nan 8.240 nan 0.000 0.468 223 E N 2.245 122.423 120.200 -0.037 0.000 2.314 223 E HA 0.539 4.889 4.350 -0.000 0.000 0.272 223 E C -1.029 175.395 176.600 -0.295 0.000 0.884 223 E CA -1.252 54.961 56.400 -0.312 0.000 0.753 223 E CB 1.778 31.240 29.700 -0.397 0.000 1.213 223 E HN 0.845 nan 8.360 nan 0.000 0.432 224 W N 1.597 122.707 121.300 -0.317 0.000 2.655 224 W HA 0.624 5.284 4.660 -0.000 0.000 0.358 224 W C -1.482 174.741 176.519 -0.494 0.000 1.100 224 W CA -1.235 55.955 57.345 -0.258 0.000 1.195 224 W CB 0.201 29.605 29.460 -0.094 0.000 1.403 224 W HN 0.495 nan 8.180 nan 0.000 0.589 225 Y N 0.763 121.279 120.300 0.360 0.000 2.354 225 Y HA 0.113 4.663 4.550 -0.000 0.000 0.330 225 Y C -0.230 175.824 175.900 0.257 0.000 1.011 225 Y CA -1.043 57.204 58.100 0.246 0.000 1.099 225 Y CB 1.440 40.002 38.460 0.169 0.000 1.179 225 Y HN 0.286 nan 8.280 nan 0.000 0.442 226 D N 4.010 124.645 120.400 0.391 0.000 2.402 226 D HA 0.117 4.757 4.640 -0.000 0.000 0.235 226 D C 0.791 177.200 176.300 0.183 0.000 1.226 226 D CA 0.264 54.413 54.000 0.249 0.000 0.918 226 D CB 0.741 41.672 40.800 0.219 0.000 1.043 226 D HN 0.707 nan 8.370 nan 0.000 0.506 227 L N 2.610 123.909 121.223 0.126 0.000 2.349 227 L HA -0.198 4.141 4.340 -0.000 0.000 0.220 227 L C 1.669 178.543 176.870 0.007 0.000 1.130 227 L CA 0.851 55.714 54.840 0.039 0.000 0.791 227 L CB -0.182 41.825 42.059 -0.088 0.000 0.918 227 L HN 0.353 nan 8.230 nan 0.000 0.444 228 Q N -0.295 119.520 119.800 0.026 0.000 2.451 228 Q HA 0.017 4.357 4.340 -0.000 0.000 0.206 228 Q C 0.434 176.457 176.000 0.038 0.000 0.947 228 Q CA 0.778 56.590 55.803 0.015 0.000 0.937 228 Q CB 0.320 29.065 28.738 0.013 0.000 1.025 228 Q HN 0.095 nan 8.270 nan 0.000 0.511 229 K N -0.513 119.928 120.400 0.068 0.000 3.320 229 K HA 0.388 4.708 4.320 -0.000 0.000 0.194 229 K C -0.985 175.679 176.600 0.106 0.000 1.085 229 K CA -0.196 56.140 56.287 0.081 0.000 0.901 229 K CB 0.734 33.289 32.500 0.091 0.000 0.765 229 K HN 0.016 nan 8.250 nan 0.000 0.480 230 A N 1.929 124.806 122.820 0.095 0.000 2.462 230 A HA 0.461 4.780 4.320 -0.000 0.000 0.243 230 A C -2.095 175.551 177.584 0.103 0.000 1.076 230 A CA -0.649 51.456 52.037 0.113 0.000 0.773 230 A CB -0.243 18.818 19.000 0.102 0.000 1.010 230 A HN 0.036 nan 8.150 nan 0.000 0.493 231 P HA 0.137 nan 4.420 nan 0.000 0.272 231 P C 0.912 178.262 177.300 0.083 0.000 1.223 231 P CA 0.120 63.264 63.100 0.073 0.000 0.784 231 P CB 0.841 32.569 31.700 0.047 0.000 0.923 232 S N 0.044 115.785 115.700 0.070 0.000 2.507 232 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 232 S C 0.926 175.562 174.600 0.061 0.000 0.988 232 S CA 1.072 59.317 58.200 0.075 0.000 0.944 232 S CB -0.630 62.601 63.200 0.051 0.000 0.762 232 S HN 0.618 nan 8.310 nan 0.000 0.526 233 D N 0.370 120.791 120.400 0.035 0.000 2.501 233 D HA 0.115 4.755 4.640 -0.000 0.000 0.226 233 D C 1.420 177.699 176.300 -0.035 0.000 1.198 233 D CA -0.463 53.539 54.000 0.003 0.000 0.830 233 D CB -0.231 40.565 40.800 -0.007 0.000 1.014 233 D HN 0.302 nan 8.370 nan 0.000 0.496 234 L N 0.150 121.369 121.223 -0.006 0.000 2.017 234 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 234 L C 1.773 178.550 176.870 -0.156 0.000 1.073 234 L CA 1.539 56.332 54.840 -0.078 0.000 0.745 234 L CB -0.996 41.119 42.059 0.093 0.000 0.894 234 L HN 0.089 nan 8.230 nan 0.000 0.432 235 Y N 0.827 120.880 120.300 -0.412 0.000 2.207 235 Y HA -0.291 4.259 4.550 -0.000 0.000 0.287 235 Y C 2.743 178.403 175.900 -0.400 0.000 1.156 235 Y CA 1.891 59.545 58.100 -0.744 0.000 1.182 235 Y CB 0.106 37.930 38.460 -1.060 0.000 0.979 235 Y HN 0.344 nan 8.280 nan 0.000 0.521 236 Q N -0.039 119.655 119.800 -0.176 0.000 2.172 236 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 236 Q C 2.411 178.293 176.000 -0.196 0.000 0.964 236 Q CA 1.493 57.201 55.803 -0.158 0.000 0.855 236 Q CB -0.217 28.481 28.738 -0.068 0.000 0.918 236 Q HN 0.617 nan 8.270 nan 0.000 0.444 237 I N 0.409 120.863 120.570 -0.193 0.000 2.226 237 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 237 I C 2.203 178.200 176.117 -0.200 0.000 1.100 237 I CA 0.960 62.160 61.300 -0.167 0.000 1.374 237 I CB -0.243 37.641 38.000 -0.194 0.000 1.057 237 I HN 0.117 nan 8.210 nan 0.000 0.413 238 I N 0.427 120.818 120.570 -0.299 0.000 2.202 238 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 238 I C 2.493 178.410 176.117 -0.334 0.000 1.091 238 I CA 1.403 62.511 61.300 -0.320 0.000 1.368 238 I CB -0.312 37.422 38.000 -0.443 0.000 1.058 238 I HN 0.185 nan 8.210 nan 0.000 0.410 239 L N 0.694 121.659 121.223 -0.430 0.000 2.013 239 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 239 L C 2.681 179.432 176.870 -0.199 0.000 1.073 239 L CA 1.669 56.311 54.840 -0.331 0.000 0.753 239 L CB -0.608 41.260 42.059 -0.318 0.000 0.890 239 L HN 0.246 nan 8.230 nan 0.000 0.432 240 K N 0.012 120.312 120.400 -0.166 0.000 2.057 240 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 240 K C 2.135 178.672 176.600 -0.105 0.000 1.049 240 K CA 1.318 57.538 56.287 -0.113 0.000 0.931 240 K CB -0.076 32.370 32.500 -0.090 0.000 0.714 240 K HN 0.282 nan 8.250 nan 0.000 0.440 241 A N 1.392 124.144 122.820 -0.114 0.000 1.858 241 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 241 A C 2.132 179.647 177.584 -0.116 0.000 1.190 241 A CA 1.372 53.349 52.037 -0.099 0.000 0.617 241 A CB -0.742 18.207 19.000 -0.085 0.000 0.827 241 A HN 0.323 nan 8.150 nan 0.000 0.443 242 L N -0.828 120.310 121.223 -0.141 0.000 2.079 242 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 242 L C 2.685 179.487 176.870 -0.113 0.000 1.081 242 L CA 1.924 56.680 54.840 -0.140 0.000 0.752 242 L CB -0.423 41.536 42.059 -0.166 0.000 0.896 242 L HN 0.614 nan 8.230 nan 0.000 0.433 243 E N 0.249 120.385 120.200 -0.105 0.000 2.152 243 E HA -0.176 4.173 4.350 -0.000 0.000 0.192 243 E C 2.152 178.708 176.600 -0.074 0.000 0.983 243 E CA 0.682 57.032 56.400 -0.083 0.000 0.818 243 E CB 0.188 29.842 29.700 -0.077 0.000 0.758 243 E HN 0.394 nan 8.360 nan 0.000 0.467 244 R N -0.989 119.465 120.500 -0.077 0.000 2.299 244 R HA 0.062 4.402 4.340 -0.000 0.000 0.197 244 R C 1.089 177.345 176.300 -0.074 0.000 0.971 244 R CA 0.561 56.620 56.100 -0.068 0.000 1.030 244 R CB 0.426 30.688 30.300 -0.064 0.000 0.932 244 R HN 0.297 nan 8.270 nan 0.000 0.477 245 G N 0.705 109.454 108.800 -0.086 0.000 2.132 245 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.234 245 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.234 245 G C 0.082 174.915 174.900 -0.112 0.000 0.989 245 G CA 0.112 45.157 45.100 -0.093 0.000 0.676 245 G HN 0.290 nan 8.290 nan 0.000 0.522 246 S N -0.438 115.190 115.700 -0.121 0.000 2.589 246 S HA 0.581 5.051 4.470 -0.000 0.000 0.265 246 S C 0.747 175.210 174.600 -0.228 0.000 1.342 246 S CA -0.084 58.026 58.200 -0.151 0.000 1.005 246 S CB 0.750 63.877 63.200 -0.121 0.000 0.909 246 S HN 0.466 nan 8.310 nan 0.000 0.555 247 L N 2.020 123.017 121.223 -0.377 0.000 2.295 247 L HA 0.538 4.878 4.340 -0.000 0.000 0.285 247 L C -1.133 175.369 176.870 -0.613 0.000 1.035 247 L CA -0.686 53.770 54.840 -0.640 0.000 0.806 247 L CB 0.599 41.931 42.059 -1.211 0.000 1.214 247 L HN 0.329 nan 8.230 nan 0.000 0.426 248 L N 2.336 123.392 121.223 -0.277 0.000 2.381 248 L HA 0.908 5.248 4.340 -0.000 0.000 0.268 248 L C 0.218 177.254 176.870 0.278 0.000 0.997 248 L CA -0.105 54.757 54.840 0.037 0.000 0.818 248 L CB 2.126 44.173 42.059 -0.020 0.000 1.310 248 L HN 0.637 nan 8.230 nan 0.000 0.416 249 G N 0.095 109.138 108.800 0.405 0.000 2.690 249 G HA2 0.702 4.662 3.960 -0.000 0.000 0.293 249 G HA3 0.702 4.662 3.960 -0.000 0.000 0.293 249 G C -1.379 173.649 174.900 0.213 0.000 1.399 249 G CA -0.530 44.752 45.100 0.303 0.000 0.890 249 G HN 0.913 nan 8.290 nan 0.000 0.485 250 C N -0.350 119.046 119.300 0.161 0.000 3.171 250 C HA 1.011 5.471 4.460 -0.000 0.000 0.308 250 C C -0.045 175.118 174.990 0.287 0.000 1.334 250 C CA -0.483 58.630 59.018 0.159 0.000 1.473 250 C CB 1.152 28.891 27.740 -0.001 0.000 1.866 250 C HN 1.745 nan 8.230 nan 0.000 0.465 251 S N -0.074 115.875 115.700 0.415 0.000 2.611 251 S HA 0.711 5.181 4.470 -0.000 0.000 0.268 251 S C -1.487 173.323 174.600 0.350 0.000 1.156 251 S CA -0.726 57.768 58.200 0.489 0.000 0.817 251 S CB 0.611 63.972 63.200 0.268 0.000 1.122 251 S HN 0.922 nan 8.310 nan 0.000 0.466 252 I N 2.376 123.026 120.570 0.132 0.000 2.330 252 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 252 I C -0.315 175.806 176.117 0.006 0.000 1.025 252 I CA -0.705 60.561 61.300 -0.057 0.000 1.197 252 I CB 0.847 38.708 38.000 -0.231 0.000 1.358 252 I HN 0.543 nan 8.210 nan 0.000 0.467 253 N N 6.960 125.663 118.700 0.005 0.000 2.440 253 N HA 0.112 4.852 4.740 -0.000 0.000 0.265 253 N C 0.010 175.517 175.510 -0.005 0.000 1.239 253 N CA -0.070 52.981 53.050 0.003 0.000 0.909 253 N CB 0.725 39.205 38.487 -0.011 0.000 1.066 253 N HN 0.341 nan 8.380 nan 0.000 0.474 254 I N 0.430 121.004 120.570 0.007 0.000 3.292 254 I HA -0.119 4.051 4.170 -0.000 0.000 0.279 254 I C 1.882 177.998 176.117 -0.001 0.000 1.268 254 I CA 0.119 61.423 61.300 0.008 0.000 1.342 254 I CB -0.105 37.907 38.000 0.021 0.000 1.366 254 I HN 0.497 nan 8.210 nan 0.000 0.615 255 S N -0.157 115.545 115.700 0.002 0.000 2.458 255 S HA 0.162 4.632 4.470 -0.000 0.000 0.223 255 S C -0.069 174.533 174.600 0.002 0.000 1.019 255 S CA 0.484 58.684 58.200 -0.000 0.000 0.937 255 S CB -0.710 62.491 63.200 0.002 0.000 0.788 255 S HN 0.893 nan 8.310 nan 0.000 0.511 256 D N -2.264 118.140 120.400 0.008 0.000 2.720 256 D HA 0.444 5.084 4.640 -0.000 0.000 0.239 256 D C 0.827 177.136 176.300 0.016 0.000 1.218 256 D CA -0.166 53.840 54.000 0.009 0.000 0.748 256 D CB 0.628 41.433 40.800 0.009 0.000 1.387 256 D HN 0.149 nan 8.370 nan 0.000 0.438 257 I N 1.005 121.585 120.570 0.016 0.000 2.181 257 I HA -0.309 3.861 4.170 -0.000 0.000 0.247 257 I C 2.209 178.345 176.117 0.031 0.000 1.081 257 I CA 2.662 63.976 61.300 0.023 0.000 1.340 257 I CB -1.456 36.557 38.000 0.021 0.000 1.036 257 I HN 0.699 nan 8.210 nan 0.000 0.417 258 R N 1.232 121.748 120.500 0.027 0.000 2.339 258 R HA 0.147 4.487 4.340 -0.000 0.000 0.199 258 R C 1.173 177.493 176.300 0.033 0.000 1.018 258 R CA 1.195 57.312 56.100 0.030 0.000 1.036 258 R CB -1.214 29.101 30.300 0.023 0.000 0.899 258 R HN 0.674 nan 8.270 nan 0.000 0.473 259 D N 1.581 122.001 120.400 0.034 0.000 2.424 259 D HA 0.167 4.807 4.640 -0.000 0.000 0.220 259 D C 0.192 176.521 176.300 0.049 0.000 1.150 259 D CA -0.516 53.506 54.000 0.036 0.000 0.831 259 D CB 0.185 41.002 40.800 0.027 0.000 0.981 259 D HN 0.136 nan 8.370 nan 0.000 0.500 260 L N 0.730 121.988 121.223 0.058 0.000 2.499 260 L HA 0.184 4.524 4.340 -0.000 0.000 0.273 260 L C 1.029 177.956 176.870 0.096 0.000 1.195 260 L CA 0.699 55.586 54.840 0.079 0.000 0.882 260 L CB 0.070 42.181 42.059 0.086 0.000 1.133 260 L HN 0.428 nan 8.230 nan 0.000 0.483 261 E N 1.611 121.876 120.200 0.108 0.000 2.722 261 E HA -0.277 4.073 4.350 -0.000 0.000 0.265 261 E C 0.131 176.792 176.600 0.101 0.000 1.081 261 E CA 0.527 56.994 56.400 0.111 0.000 0.781 261 E CB -1.277 28.544 29.700 0.201 0.000 1.372 261 E HN 0.820 nan 8.360 nan 0.000 0.423 262 A N 0.652 123.516 122.820 0.073 0.000 2.386 262 A HA 0.524 4.843 4.320 -0.000 0.000 0.248 262 A C 0.345 177.962 177.584 0.055 0.000 1.082 262 A CA -0.070 52.005 52.037 0.064 0.000 0.789 262 A CB 0.472 19.501 19.000 0.049 0.000 1.025 262 A HN 0.263 nan 8.150 nan 0.000 0.490 263 I N 1.802 122.407 120.570 0.058 0.000 2.377 263 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 263 I C 1.085 177.226 176.117 0.040 0.000 0.987 263 I CA -0.463 60.867 61.300 0.049 0.000 1.185 263 I CB 1.860 39.895 38.000 0.059 0.000 1.341 263 I HN 0.869 nan 8.210 nan 0.000 0.455 264 T N 1.575 116.156 114.554 0.044 0.000 2.726 264 T HA 0.074 4.424 4.350 -0.000 0.000 0.294 264 T C 0.846 175.588 174.700 0.069 0.000 1.013 264 T CA -0.095 62.047 62.100 0.069 0.000 0.996 264 T CB 0.720 69.633 68.868 0.076 0.000 1.016 264 T HN 0.473 nan 8.240 nan 0.000 0.529 265 F N 0.919 120.859 119.950 -0.016 0.000 2.293 265 F HA 0.167 4.694 4.527 -0.000 0.000 0.300 265 F C 2.181 177.932 175.800 -0.082 0.000 1.086 265 F CA 1.041 59.017 58.000 -0.039 0.000 1.375 265 F CB -0.183 38.792 39.000 -0.041 0.000 1.045 265 F HN 0.520 nan 8.300 nan 0.000 0.516 266 K N 0.203 120.637 120.400 0.057 0.000 2.437 266 K HA 0.014 4.333 4.320 -0.000 0.000 0.198 266 K C 0.192 176.691 176.600 -0.170 0.000 1.024 266 K CA 0.348 56.538 56.287 -0.163 0.000 1.148 266 K CB -0.220 32.089 32.500 -0.319 0.000 0.860 266 K HN 0.124 nan 8.250 nan 0.000 0.515 267 N N 0.965 119.614 118.700 -0.086 0.000 2.815 267 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 267 N C -1.166 174.389 175.510 0.075 0.000 1.110 267 N CA 0.469 53.498 53.050 -0.034 0.000 0.699 267 N CB -1.275 37.160 38.487 -0.086 0.000 1.040 267 N HN 0.166 nan 8.380 nan 0.000 0.555 268 L N -0.352 120.944 121.223 0.121 0.000 2.344 268 L HA 0.628 4.968 4.340 -0.000 0.000 0.272 268 L C 0.416 177.357 176.870 0.118 0.000 1.035 268 L CA -1.162 53.782 54.840 0.173 0.000 0.807 268 L CB 1.586 43.686 42.059 0.069 0.000 1.237 268 L HN -0.185 nan 8.230 nan 0.000 0.442 269 V N 2.310 122.342 119.914 0.197 0.000 2.370 269 V HA 0.389 4.509 4.120 -0.000 0.000 0.283 269 V C 0.192 176.354 176.094 0.113 0.000 1.023 269 V CA -0.756 61.556 62.300 0.021 0.000 0.857 269 V CB 1.176 32.741 31.823 -0.431 0.000 0.985 269 V HN 0.684 nan 8.190 nan 0.000 0.443 270 R N 2.793 123.324 120.500 0.051 0.000 2.531 270 R HA 0.488 4.828 4.340 -0.000 0.000 0.273 270 R C 1.188 177.551 176.300 0.105 0.000 1.070 270 R CA 0.259 56.391 56.100 0.053 0.000 1.112 270 R CB 0.655 30.966 30.300 0.018 0.000 1.049 270 R HN 1.097 nan 8.270 nan 0.000 0.508 271 G N 1.610 110.476 108.800 0.109 0.000 2.305 271 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.287 271 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.287 271 G C -0.533 174.485 174.900 0.197 0.000 1.036 271 G CA 0.803 45.976 45.100 0.123 0.000 0.887 271 G HN 0.775 nan 8.290 nan 0.000 0.505 272 H N -0.466 118.658 119.070 0.090 0.000 2.782 272 H HA 0.667 5.223 4.556 -0.000 0.000 0.347 272 H C 0.136 175.534 175.328 0.116 0.000 1.038 272 H CA 0.237 56.301 56.048 0.028 0.000 1.255 272 H CB 1.228 30.900 29.762 -0.150 0.000 1.623 272 H HN 0.617 nan 8.280 nan 0.000 0.525 273 A N 4.555 127.212 122.820 -0.271 0.000 2.409 273 A HA 0.402 4.722 4.320 -0.000 0.000 0.262 273 A C -1.197 176.237 177.584 -0.249 0.000 1.113 273 A CA -0.003 51.964 52.037 -0.117 0.000 0.790 273 A CB -0.265 18.687 19.000 -0.080 0.000 1.046 273 A HN 0.623 nan 8.150 nan 0.000 0.496 274 Y N 0.703 120.967 120.300 -0.060 0.000 2.487 274 Y HA 0.469 5.019 4.550 -0.000 0.000 0.337 274 Y C 0.706 176.569 175.900 -0.063 0.000 1.076 274 Y CA -0.422 57.644 58.100 -0.057 0.000 1.115 274 Y CB 2.165 40.633 38.460 0.013 0.000 1.235 274 Y HN 0.608 nan 8.280 nan 0.000 0.468 275 S N 1.205 116.943 115.700 0.063 0.000 2.508 275 S HA 0.446 4.916 4.470 -0.000 0.000 0.284 275 S C -0.737 173.826 174.600 -0.062 0.000 1.192 275 S CA -0.799 57.419 58.200 0.031 0.000 1.070 275 S CB 1.017 64.213 63.200 -0.006 0.000 1.004 275 S HN 0.341 nan 8.310 nan 0.000 0.493 276 V N 3.769 123.639 119.914 -0.072 0.000 2.368 276 V HA 0.212 4.332 4.120 -0.000 0.000 0.266 276 V C 1.353 177.324 176.094 -0.205 0.000 1.045 276 V CA -0.140 62.043 62.300 -0.195 0.000 0.899 276 V CB 0.515 32.230 31.823 -0.181 0.000 1.006 276 V HN 1.139 nan 8.190 nan 0.000 0.470 277 T N -0.449 113.937 114.554 -0.281 0.000 3.069 277 T HA 0.253 4.603 4.350 -0.000 0.000 0.252 277 T C 0.202 174.739 174.700 -0.270 0.000 1.053 277 T CA 0.021 61.968 62.100 -0.255 0.000 0.964 277 T CB 0.309 69.021 68.868 -0.260 0.000 1.005 277 T HN 0.574 nan 8.240 nan 0.000 0.532 278 D N -0.410 119.796 120.400 -0.323 0.000 2.808 278 D HA 0.587 5.227 4.640 -0.000 0.000 0.294 278 D C -2.067 174.122 176.300 -0.186 0.000 1.278 278 D CA -0.208 53.653 54.000 -0.231 0.000 0.756 278 D CB 1.392 42.071 40.800 -0.203 0.000 1.271 278 D HN 0.341 nan 8.370 nan 0.000 0.425 279 A N 1.522 124.333 122.820 -0.015 0.000 2.500 279 A HA 0.633 4.953 4.320 -0.000 0.000 0.288 279 A C -1.302 176.359 177.584 0.128 0.000 1.045 279 A CA -0.739 51.310 52.037 0.020 0.000 0.830 279 A CB 1.246 20.034 19.000 -0.353 0.000 1.337 279 A HN 0.214 nan 8.150 nan 0.000 0.400 280 K N 1.415 121.970 120.400 0.258 0.000 2.477 280 K HA 0.538 4.858 4.320 -0.000 0.000 0.255 280 K C -0.963 175.639 176.600 0.005 0.000 0.952 280 K CA -0.494 55.850 56.287 0.095 0.000 0.826 280 K CB 2.288 34.786 32.500 -0.003 0.000 1.331 280 K HN 0.837 nan 8.250 nan 0.000 0.437 281 Q N 1.022 120.806 119.800 -0.027 0.000 2.271 281 Q HA 0.500 4.840 4.340 -0.000 0.000 0.258 281 Q C -0.113 175.812 176.000 -0.125 0.000 0.936 281 Q CA -0.854 54.889 55.803 -0.101 0.000 0.909 281 Q CB 1.978 30.682 28.738 -0.057 0.000 1.253 281 Q HN 0.467 nan 8.270 nan 0.000 0.440 282 V N -1.000 118.806 119.914 -0.180 0.000 3.113 282 V HA 0.693 4.813 4.120 -0.000 0.000 0.316 282 V C -0.409 175.668 176.094 -0.028 0.000 1.125 282 V CA -0.765 61.465 62.300 -0.115 0.000 1.026 282 V CB 2.261 33.958 31.823 -0.210 0.000 1.080 282 V HN 0.658 nan 8.190 nan 0.000 0.444 283 T N 2.486 117.071 114.554 0.051 0.000 2.874 283 T HA 0.406 4.756 4.350 -0.000 0.000 0.321 283 T C -1.123 173.680 174.700 0.171 0.000 1.075 283 T CA 0.207 62.360 62.100 0.087 0.000 0.966 283 T CB -0.139 68.765 68.868 0.061 0.000 1.001 283 T HN 0.739 nan 8.240 nan 0.000 0.476 284 Y N 3.428 123.769 120.300 0.069 0.000 2.385 284 Y HA 0.290 4.840 4.550 -0.000 0.000 0.341 284 Y C 1.043 176.981 175.900 0.062 0.000 0.965 284 Y CA -0.676 57.492 58.100 0.113 0.000 1.180 284 Y CB 0.624 39.228 38.460 0.241 0.000 1.139 284 Y HN 0.753 nan 8.280 nan 0.000 0.502 285 Q N 4.428 124.043 119.800 -0.307 0.000 2.408 285 Q HA -0.219 4.121 4.340 -0.000 0.000 0.290 285 Q C 0.086 176.024 176.000 -0.103 0.000 1.221 285 Q CA 1.181 56.815 55.803 -0.282 0.000 0.895 285 Q CB -1.368 27.073 28.738 -0.495 0.000 1.241 285 Q HN 1.325 nan 8.270 nan 0.000 0.494 286 G N -0.007 108.778 108.800 -0.026 0.000 2.911 286 G HA2 0.080 4.040 3.960 -0.000 0.000 0.686 286 G HA3 0.080 4.040 3.960 -0.000 0.000 0.686 286 G C -1.015 173.912 174.900 0.044 0.000 1.136 286 G CA -0.250 44.855 45.100 0.008 0.000 0.764 286 G HN 0.659 nan 8.290 nan 0.000 0.626 287 Q N -1.137 118.684 119.800 0.035 0.000 3.243 287 Q HA -0.132 4.208 4.340 -0.000 0.000 0.024 287 Q C 0.701 176.728 176.000 0.045 0.000 1.715 287 Q CA 1.329 57.153 55.803 0.036 0.000 0.237 287 Q CB 0.009 28.770 28.738 0.040 0.000 0.590 287 Q HN 0.983 nan 8.270 nan 0.000 0.322 288 R N 0.312 120.818 120.500 0.011 0.000 2.641 288 R HA 0.490 4.830 4.340 -0.000 0.000 0.269 288 R C -0.519 175.758 176.300 -0.039 0.000 1.074 288 R CA -0.154 55.935 56.100 -0.019 0.000 1.133 288 R CB 0.742 31.010 30.300 -0.052 0.000 1.029 288 R HN 0.344 nan 8.270 nan 0.000 0.488 289 V N 2.717 122.575 119.914 -0.093 0.000 2.525 289 V HA 0.174 4.294 4.120 -0.000 0.000 0.299 289 V C -0.379 175.533 176.094 -0.302 0.000 1.034 289 V CA -0.876 61.330 62.300 -0.157 0.000 0.863 289 V CB 1.806 33.551 31.823 -0.129 0.000 0.999 289 V HN 0.793 nan 8.190 nan 0.000 0.423 290 N N 5.055 123.535 118.700 -0.367 0.000 2.430 290 N HA 0.541 5.281 4.740 -0.000 0.000 0.265 290 N C -0.980 174.339 175.510 -0.318 0.000 1.100 290 N CA -0.340 52.364 53.050 -0.577 0.000 0.961 290 N CB 0.940 38.682 38.487 -1.242 0.000 1.075 290 N HN 0.495 nan 8.380 nan 0.000 0.478 291 L N 2.718 123.836 121.223 -0.174 0.000 2.319 291 L HA 0.660 5.000 4.340 -0.000 0.000 0.267 291 L C -0.448 176.593 176.870 0.286 0.000 1.011 291 L CA -0.962 53.834 54.840 -0.072 0.000 0.818 291 L CB 1.983 43.822 42.059 -0.368 0.000 1.316 291 L HN 0.483 nan 8.230 nan 0.000 0.432 292 I N 1.475 122.223 120.570 0.298 0.000 2.619 292 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 292 I C -0.997 175.070 176.117 -0.082 0.000 1.100 292 I CA -0.501 60.848 61.300 0.082 0.000 1.043 292 I CB 2.319 40.193 38.000 -0.210 0.000 1.239 292 I HN 0.636 nan 8.210 nan 0.000 0.420 293 R N 8.454 128.630 120.500 -0.539 0.000 2.460 293 R HA 0.774 5.114 4.340 -0.000 0.000 0.303 293 R C -1.219 174.653 176.300 -0.713 0.000 0.968 293 R CA -0.647 54.851 56.100 -1.004 0.000 0.889 293 R CB 1.563 30.697 30.300 -1.944 0.000 1.123 293 R HN 0.794 nan 8.270 nan 0.000 0.455 294 M N 1.818 120.963 119.600 -0.759 0.000 2.618 294 M HA 0.535 5.015 4.480 -0.000 0.000 0.281 294 M C -1.490 174.448 176.300 -0.602 0.000 1.267 294 M CA -1.074 53.867 55.300 -0.599 0.000 0.845 294 M CB 2.610 34.885 32.600 -0.542 0.000 1.732 294 M HN 0.520 nan 8.290 nan 0.000 0.461 295 R N 1.918 122.255 120.500 -0.271 0.000 2.513 295 R HA 0.375 4.715 4.340 -0.000 0.000 0.301 295 R C -1.455 174.835 176.300 -0.017 0.000 0.968 295 R CA -0.558 55.455 56.100 -0.144 0.000 0.872 295 R CB 1.392 31.618 30.300 -0.123 0.000 1.177 295 R HN 0.913 nan 8.270 nan 0.000 0.444 296 N N 5.896 124.624 118.700 0.047 0.000 2.420 296 N HA 0.086 4.826 4.740 -0.000 0.000 0.262 296 N C -1.735 173.737 175.510 -0.063 0.000 1.144 296 N CA -1.937 51.017 53.050 -0.159 0.000 0.952 296 N CB 1.351 39.838 38.487 -0.000 0.000 1.081 296 N HN 0.462 nan 8.380 nan 0.000 0.480 297 P HA -0.087 nan 4.420 nan 0.000 0.229 297 P C 0.841 178.228 177.300 0.146 0.000 1.150 297 P CA 0.737 63.816 63.100 -0.035 0.000 0.765 297 P CB 0.031 31.659 31.700 -0.120 0.000 0.783 298 W N 0.630 121.946 121.300 0.027 0.000 2.519 298 W HA 0.181 4.840 4.660 -0.000 0.000 0.266 298 W C 1.863 178.370 176.519 -0.020 0.000 1.253 298 W CA 1.470 58.822 57.345 0.011 0.000 1.274 298 W CB -1.406 28.068 29.460 0.023 0.000 1.114 298 W HN 0.219 nan 8.180 nan 0.000 0.596 299 G N 0.755 109.683 108.800 0.214 0.000 2.143 299 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.249 299 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.249 299 G C 0.121 175.118 174.900 0.163 0.000 0.981 299 G CA 0.486 45.659 45.100 0.121 0.000 0.665 299 G HN 0.404 nan 8.290 nan 0.000 0.528 300 E N -2.677 117.673 120.200 0.251 0.000 2.435 300 E HA 0.583 4.933 4.350 -0.000 0.000 0.277 300 E C -0.285 176.513 176.600 0.330 0.000 1.106 300 E CA -0.822 55.726 56.400 0.245 0.000 0.868 300 E CB 1.168 30.978 29.700 0.183 0.000 1.454 300 E HN 1.364 nan 8.360 nan 0.000 0.452 301 V N 0.010 120.088 119.914 0.273 0.000 3.765 301 V HA -0.183 3.937 4.120 -0.000 0.000 0.447 301 V C -0.936 175.314 176.094 0.261 0.000 0.680 301 V CA 1.478 63.937 62.300 0.266 0.000 1.894 301 V CB -1.510 30.558 31.823 0.408 0.000 2.321 301 V HN 0.705 nan 8.190 nan 0.000 0.492 302 E N 3.856 124.157 120.200 0.168 0.000 2.263 302 E HA 0.388 4.738 4.350 -0.000 0.000 0.264 302 E C 0.038 176.502 176.600 -0.227 0.000 0.923 302 E CA -0.861 55.556 56.400 0.028 0.000 0.802 302 E CB 1.813 31.620 29.700 0.179 0.000 1.228 302 E HN 0.696 nan 8.360 nan 0.000 0.417 303 W N 2.498 123.159 121.300 -1.064 0.000 2.293 303 W HA -0.045 4.614 4.660 -0.000 0.000 0.342 303 W C -0.364 175.976 176.519 -0.298 0.000 1.274 303 W CA 0.369 57.308 57.345 -0.677 0.000 1.290 303 W CB 0.545 29.449 29.460 -0.927 0.000 1.176 303 W HN 0.399 nan 8.180 nan 0.000 0.570 304 K N 4.327 124.309 120.400 -0.697 0.000 2.506 304 K HA 0.218 4.538 4.320 -0.000 0.000 0.204 304 K C 0.739 176.899 176.600 -0.733 0.000 1.045 304 K CA -0.007 55.961 56.287 -0.530 0.000 1.074 304 K CB 0.794 33.106 32.500 -0.314 0.000 0.842 304 K HN 0.585 nan 8.250 nan 0.000 0.514 305 G N 1.771 109.616 108.800 -1.592 0.000 2.574 305 G HA2 0.317 4.276 3.960 -0.000 0.000 0.248 305 G HA3 0.317 4.276 3.960 -0.000 0.000 0.248 305 G C -2.626 172.185 174.900 -0.147 0.000 1.422 305 G CA -1.285 43.232 45.100 -0.971 0.000 1.051 305 G HN -0.127 nan 8.290 nan 0.000 0.560 306 P HA -0.007 nan 4.420 nan 0.000 0.263 306 P C -0.731 176.814 177.300 0.407 0.000 1.175 306 P CA 0.726 63.887 63.100 0.102 0.000 0.761 306 P CB 0.077 31.830 31.700 0.088 0.000 0.794 307 W N 0.034 121.404 121.300 0.117 0.000 1.828 307 W HA -0.257 4.403 4.660 -0.000 0.000 0.253 307 W C 0.606 177.511 176.519 0.642 0.000 1.019 307 W CA 0.680 58.078 57.345 0.090 0.000 0.447 307 W CB -2.554 26.922 29.460 0.026 0.000 2.033 307 W HN 0.365 nan 8.180 nan 0.000 1.268 308 S N 0.701 116.829 115.700 0.713 0.000 2.576 308 S HA 0.117 4.587 4.470 -0.000 0.000 0.272 308 S C 1.144 176.141 174.600 0.661 0.000 1.352 308 S CA 0.267 58.860 58.200 0.655 0.000 1.021 308 S CB 1.090 64.449 63.200 0.265 0.000 0.887 308 S HN 0.116 nan 8.310 nan 0.000 0.542 309 D N 1.530 122.243 120.400 0.521 0.000 2.248 309 D HA -0.181 4.459 4.640 -0.000 0.000 0.189 309 D C 0.893 177.353 176.300 0.267 0.000 1.011 309 D CA 1.808 56.016 54.000 0.346 0.000 0.868 309 D CB -0.404 40.538 40.800 0.237 0.000 0.931 309 D HN 0.679 nan 8.370 nan 0.000 0.449 310 N N 0.058 118.906 118.700 0.247 0.000 2.279 310 N HA 0.040 4.780 4.740 -0.000 0.000 0.226 310 N C -0.151 175.504 175.510 0.243 0.000 1.126 310 N CA -0.009 53.163 53.050 0.204 0.000 0.846 310 N CB 0.788 39.353 38.487 0.129 0.000 1.050 310 N HN -0.056 nan 8.380 nan 0.000 0.502 311 S N -0.161 115.746 115.700 0.344 0.000 2.585 311 S HA 0.060 4.530 4.470 -0.000 0.000 0.273 311 S C 1.063 175.795 174.600 0.220 0.000 1.339 311 S CA -0.385 57.953 58.200 0.231 0.000 1.028 311 S CB 0.825 64.118 63.200 0.155 0.000 0.906 311 S HN 0.318 nan 8.310 nan 0.000 0.528 312 Y N 2.393 122.687 120.300 -0.010 0.000 2.373 312 Y HA -0.026 4.524 4.550 -0.000 0.000 0.293 312 Y C 1.835 177.682 175.900 -0.089 0.000 1.129 312 Y CA 1.754 59.844 58.100 -0.016 0.000 1.226 312 Y CB -0.190 38.250 38.460 -0.033 0.000 1.000 312 Y HN 0.757 nan 8.280 nan 0.000 0.549 313 E N -0.877 119.113 120.200 -0.349 0.000 2.219 313 E HA -0.258 4.092 4.350 -0.000 0.000 0.198 313 E C 1.477 177.759 176.600 -0.530 0.000 0.998 313 E CA 1.752 57.742 56.400 -0.683 0.000 0.818 313 E CB -0.666 27.836 29.700 -1.997 0.000 0.741 313 E HN 0.641 nan 8.360 nan 0.000 0.477 314 W N 0.882 122.057 121.300 -0.208 0.000 2.632 314 W HA -0.049 4.611 4.660 -0.000 0.000 0.248 314 W C 1.438 177.919 176.519 -0.064 0.000 1.259 314 W CA 0.112 57.462 57.345 0.007 0.000 1.288 314 W CB -0.022 29.473 29.460 0.058 0.000 1.136 314 W HN 0.056 nan 8.180 nan 0.000 0.640 315 N N 0.052 118.704 118.700 -0.081 0.000 2.422 315 N HA -0.044 4.695 4.740 -0.000 0.000 0.181 315 N C 1.176 176.603 175.510 -0.138 0.000 1.080 315 N CA 0.795 53.736 53.050 -0.182 0.000 0.893 315 N CB -0.019 38.149 38.487 -0.533 0.000 0.973 315 N HN 0.139 nan 8.380 nan 0.000 0.456 316 K N 0.944 121.282 120.400 -0.104 0.000 2.397 316 K HA 0.163 4.483 4.320 -0.000 0.000 0.202 316 K C 0.476 177.087 176.600 0.019 0.000 1.022 316 K CA -0.066 56.139 56.287 -0.136 0.000 1.141 316 K CB 0.443 32.662 32.500 -0.467 0.000 0.857 316 K HN 0.042 nan 8.250 nan 0.000 0.514 317 V N -0.863 119.137 119.914 0.145 0.000 2.815 317 V HA 0.372 4.492 4.120 -0.000 0.000 0.314 317 V C -0.540 175.640 176.094 0.143 0.000 1.064 317 V CA -1.572 60.846 62.300 0.196 0.000 0.952 317 V CB 1.517 33.531 31.823 0.319 0.000 1.020 317 V HN 0.201 nan 8.190 nan 0.000 0.439 318 D N 2.824 123.300 120.400 0.127 0.000 2.455 318 D HA 0.219 4.859 4.640 -0.000 0.000 0.241 318 D C -1.842 174.542 176.300 0.139 0.000 1.138 318 D CA -1.123 52.946 54.000 0.115 0.000 0.877 318 D CB 0.857 41.727 40.800 0.116 0.000 1.187 318 D HN 0.358 nan 8.370 nan 0.000 0.451 319 P HA -0.255 nan 4.420 nan 0.000 0.218 319 P C 0.903 178.277 177.300 0.123 0.000 1.152 319 P CA 1.306 64.470 63.100 0.106 0.000 0.857 319 P CB -0.180 31.572 31.700 0.088 0.000 0.787 320 Y N 1.093 121.412 120.300 0.032 0.000 2.089 320 Y HA -0.229 4.321 4.550 -0.000 0.000 0.282 320 Y C 2.227 178.143 175.900 0.025 0.000 1.139 320 Y CA 1.742 59.855 58.100 0.022 0.000 1.123 320 Y CB -0.582 37.888 38.460 0.017 0.000 0.980 320 Y HN -0.038 nan 8.280 nan 0.000 0.493 321 E N 0.099 120.275 120.200 -0.040 0.000 2.118 321 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 321 E C 2.296 178.851 176.600 -0.076 0.000 0.992 321 E CA 1.186 57.510 56.400 -0.127 0.000 0.804 321 E CB -0.304 29.423 29.700 0.044 0.000 0.741 321 E HN 0.463 nan 8.360 nan 0.000 0.458 322 R N 1.114 121.640 120.500 0.043 0.000 2.081 322 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 322 R C 2.043 178.249 176.300 -0.156 0.000 1.131 322 R CA 1.575 57.706 56.100 0.051 0.000 0.960 322 R CB 0.046 30.428 30.300 0.137 0.000 0.856 322 R HN -0.012 nan 8.270 nan 0.000 0.436 323 E N 0.120 120.241 120.200 -0.132 0.000 2.230 323 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 323 E C 1.729 178.217 176.600 -0.187 0.000 0.987 323 E CA 0.928 57.244 56.400 -0.140 0.000 0.841 323 E CB 0.141 29.797 29.700 -0.074 0.000 0.783 323 E HN 0.303 nan 8.360 nan 0.000 0.481 324 Q N -0.698 118.927 119.800 -0.291 0.000 2.311 324 Q HA 0.081 4.421 4.340 -0.000 0.000 0.203 324 Q C 1.453 177.354 176.000 -0.165 0.000 0.954 324 Q CA 1.021 56.648 55.803 -0.294 0.000 0.885 324 Q CB 0.237 28.642 28.738 -0.555 0.000 0.963 324 Q HN 0.350 nan 8.270 nan 0.000 0.471 325 L N -0.768 120.333 121.223 -0.203 0.000 2.519 325 L HA 0.279 4.618 4.340 -0.000 0.000 0.194 325 L C 0.624 177.425 176.870 -0.116 0.000 1.072 325 L CA -0.185 54.563 54.840 -0.153 0.000 0.845 325 L CB -0.030 41.751 42.059 -0.463 0.000 1.138 325 L HN 0.022 nan 8.230 nan 0.000 0.487 326 R N 1.181 121.334 120.500 -0.580 0.000 2.357 326 R HA 0.466 4.806 4.340 -0.000 0.000 0.296 326 R C -1.207 174.932 176.300 -0.269 0.000 1.052 326 R CA -0.011 55.716 56.100 -0.623 0.000 0.988 326 R CB 1.008 30.260 30.300 -1.747 0.000 1.025 326 R HN -0.126 nan 8.270 nan 0.000 0.469 327 V N 4.668 124.535 119.914 -0.079 0.000 2.443 327 V HA 0.294 4.414 4.120 -0.000 0.000 0.293 327 V C -0.371 175.729 176.094 0.010 0.000 1.021 327 V CA -0.940 61.345 62.300 -0.025 0.000 0.848 327 V CB 1.717 33.557 31.823 0.029 0.000 0.998 327 V HN 0.788 nan 8.190 nan 0.000 0.424 328 K N 5.994 126.389 120.400 -0.008 0.000 2.278 328 K HA 0.578 4.898 4.320 -0.000 0.000 0.289 328 K C -0.492 176.136 176.600 0.048 0.000 1.080 328 K CA 0.200 56.504 56.287 0.028 0.000 0.934 328 K CB 0.402 32.911 32.500 0.015 0.000 1.093 328 K HN 0.647 nan 8.250 nan 0.000 0.459 329 M N 1.896 121.542 119.600 0.077 0.000 2.415 329 M HA 0.037 4.517 4.480 -0.000 0.000 0.292 329 M C -1.693 174.669 176.300 0.103 0.000 1.107 329 M CA -0.626 54.719 55.300 0.075 0.000 0.927 329 M CB 1.881 34.516 32.600 0.059 0.000 1.808 329 M HN 0.302 nan 8.290 nan 0.000 0.509 330 E N 2.957 123.212 120.200 0.092 0.000 1.814 330 E HA 0.169 4.519 4.350 -0.000 0.000 0.264 330 E C -0.566 176.100 176.600 0.109 0.000 1.179 330 E CA 0.371 56.837 56.400 0.110 0.000 0.972 330 E CB 0.111 29.864 29.700 0.087 0.000 1.077 330 E HN 0.549 nan 8.360 nan 0.000 0.417 331 D N 2.117 122.594 120.400 0.129 0.000 2.527 331 D HA 0.187 4.827 4.640 -0.000 0.000 0.224 331 D C 1.226 177.606 176.300 0.133 0.000 1.217 331 D CA 0.189 54.253 54.000 0.106 0.000 0.819 331 D CB 0.104 40.949 40.800 0.074 0.000 1.061 331 D HN 0.425 nan 8.370 nan 0.000 0.515 332 G N 0.478 109.405 108.800 0.211 0.000 2.205 332 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.261 332 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.261 332 G C 0.052 175.119 174.900 0.278 0.000 0.980 332 G CA 0.320 45.585 45.100 0.274 0.000 0.632 332 G HN 0.578 nan 8.290 nan 0.000 0.533 333 E N 0.059 120.361 120.200 0.171 0.000 2.191 333 E HA 0.689 5.039 4.350 -0.000 0.000 0.278 333 E C -0.039 176.630 176.600 0.115 0.000 0.972 333 E CA -1.027 55.357 56.400 -0.028 0.000 0.804 333 E CB 0.651 30.292 29.700 -0.099 0.000 1.110 333 E HN 0.678 nan 8.360 nan 0.000 0.394 334 F N 0.752 120.707 119.950 0.009 0.000 2.779 334 F HA 0.626 5.153 4.527 -0.000 0.000 0.316 334 F C -1.877 173.924 175.800 0.001 0.000 1.164 334 F CA -1.385 56.690 58.000 0.124 0.000 0.924 334 F CB 0.656 39.851 39.000 0.325 0.000 1.348 334 F HN 0.306 nan 8.300 nan 0.000 0.467 335 W N 1.604 123.255 121.300 0.585 0.000 2.639 335 W HA 0.845 5.505 4.660 -0.000 0.000 0.347 335 W C -0.753 176.029 176.519 0.439 0.000 1.067 335 W CA -0.719 56.868 57.345 0.403 0.000 1.218 335 W CB 2.010 31.755 29.460 0.475 0.000 1.393 335 W HN 0.395 nan 8.180 nan 0.000 0.557 336 M N 1.711 121.561 119.600 0.417 0.000 2.484 336 M HA 0.280 4.760 4.480 -0.000 0.000 0.289 336 M C -0.126 176.237 176.300 0.105 0.000 1.206 336 M CA -0.937 54.475 55.300 0.186 0.000 0.892 336 M CB 2.344 34.857 32.600 -0.145 0.000 1.712 336 M HN 0.442 nan 8.290 nan 0.000 0.462 337 S N 0.452 116.225 115.700 0.122 0.000 2.579 337 S HA 0.179 4.649 4.470 -0.000 0.000 0.275 337 S C 0.617 175.290 174.600 0.122 0.000 1.345 337 S CA -0.453 57.747 58.200 -0.001 0.000 1.031 337 S CB 0.574 63.862 63.200 0.146 0.000 0.892 337 S HN 0.683 nan 8.310 nan 0.000 0.529 338 F N 2.062 121.990 119.950 -0.037 0.000 2.171 338 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 338 F C 2.550 178.433 175.800 0.140 0.000 1.090 338 F CA 1.552 59.593 58.000 0.067 0.000 1.293 338 F CB -0.333 38.659 39.000 -0.014 0.000 1.013 338 F HN 0.761 nan 8.300 nan 0.000 0.486 339 R N 0.280 120.823 120.500 0.071 0.000 2.080 339 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 339 R C 1.889 178.178 176.300 -0.019 0.000 1.137 339 R CA 2.211 58.310 56.100 -0.002 0.000 0.943 339 R CB -0.571 29.764 30.300 0.060 0.000 0.846 339 R HN 0.200 nan 8.270 nan 0.000 0.431 340 D N -0.269 120.162 120.400 0.053 0.000 2.144 340 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 340 D C 1.511 177.795 176.300 -0.027 0.000 0.984 340 D CA 1.021 55.050 54.000 0.048 0.000 0.834 340 D CB -0.330 40.536 40.800 0.111 0.000 0.955 340 D HN 0.237 nan 8.370 nan 0.000 0.465 341 F N 1.838 121.683 119.950 -0.174 0.000 2.069 341 F HA -0.194 4.332 4.527 -0.000 0.000 0.298 341 F C 2.139 177.864 175.800 -0.126 0.000 1.113 341 F CA 1.490 59.399 58.000 -0.152 0.000 1.214 341 F CB -0.286 38.585 39.000 -0.215 0.000 0.978 341 F HN -0.028 nan 8.300 nan 0.000 0.474 342 I N -1.052 119.274 120.570 -0.407 0.000 2.614 342 I HA -0.145 4.024 4.170 -0.000 0.000 0.258 342 I C 2.434 178.393 176.117 -0.263 0.000 1.189 342 I CA 1.347 62.382 61.300 -0.442 0.000 1.462 342 I CB -0.716 37.057 38.000 -0.378 0.000 1.092 342 I HN 0.220 nan 8.210 nan 0.000 0.442 343 R N 1.017 121.410 120.500 -0.179 0.000 2.066 343 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 343 R C 2.206 178.439 176.300 -0.110 0.000 1.122 343 R CA 0.957 56.996 56.100 -0.101 0.000 0.974 343 R CB 0.085 30.363 30.300 -0.036 0.000 0.871 343 R HN 0.346 nan 8.270 nan 0.000 0.435 344 E N -0.079 120.043 120.200 -0.129 0.000 2.051 344 E HA -0.054 4.296 4.350 -0.000 0.000 0.189 344 E C 0.226 176.612 176.600 -0.357 0.000 0.979 344 E CA 0.772 57.057 56.400 -0.190 0.000 0.803 344 E CB -0.048 29.539 29.700 -0.188 0.000 0.761 344 E HN 0.115 nan 8.360 nan 0.000 0.451 345 F N 0.614 120.322 119.950 -0.402 0.000 2.370 345 F HA 0.084 4.611 4.527 -0.000 0.000 0.319 345 F C 1.894 177.494 175.800 -0.334 0.000 1.129 345 F CA 0.175 57.929 58.000 -0.411 0.000 1.109 345 F CB 1.212 39.804 39.000 -0.680 0.000 1.262 345 F HN -0.145 nan 8.300 nan 0.000 0.534 346 T N -2.979 111.562 114.554 -0.021 0.000 2.964 346 T HA 0.194 4.544 4.350 -0.000 0.000 0.249 346 T C 0.203 174.928 174.700 0.042 0.000 1.000 346 T CA -0.199 61.890 62.100 -0.018 0.000 0.992 346 T CB 0.184 69.043 68.868 -0.015 0.000 1.087 346 T HN 0.391 nan 8.240 nan 0.000 0.489 347 K N 0.650 121.105 120.400 0.093 0.000 2.378 347 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 347 K C -2.132 174.591 176.600 0.205 0.000 0.931 347 K CA -1.118 55.259 56.287 0.150 0.000 0.794 347 K CB 2.183 34.755 32.500 0.119 0.000 1.181 347 K HN 0.182 nan 8.250 nan 0.000 0.425 348 L N 2.796 124.195 121.223 0.294 0.000 2.381 348 L HA 0.472 4.812 4.340 -0.000 0.000 0.274 348 L C -1.485 175.618 176.870 0.389 0.000 0.988 348 L CA 0.004 55.060 54.840 0.360 0.000 0.824 348 L CB 1.912 44.237 42.059 0.443 0.000 1.263 348 L HN 0.678 nan 8.230 nan 0.000 0.410 349 E N 5.722 126.128 120.200 0.343 0.000 2.187 349 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 349 E C -1.196 175.641 176.600 0.395 0.000 0.896 349 E CA -0.421 56.190 56.400 0.352 0.000 0.766 349 E CB 2.361 32.241 29.700 0.299 0.000 1.142 349 E HN 0.543 nan 8.360 nan 0.000 0.408 350 I N 2.179 122.930 120.570 0.302 0.000 2.466 350 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 350 I C -0.808 175.387 176.117 0.131 0.000 1.026 350 I CA -0.974 60.442 61.300 0.192 0.000 1.078 350 I CB 1.695 39.806 38.000 0.184 0.000 1.249 350 I HN 0.523 nan 8.210 nan 0.000 0.429 351 C N 7.130 126.432 119.300 0.004 0.000 2.281 351 C HA 0.476 4.936 4.460 -0.000 0.000 0.323 351 C C -0.358 174.587 174.990 -0.075 0.000 1.270 351 C CA -0.492 58.525 59.018 -0.002 0.000 1.559 351 C CB -0.370 27.362 27.740 -0.013 0.000 2.239 351 C HN 0.694 nan 8.230 nan 0.000 0.488 352 N N 6.516 125.194 118.700 -0.038 0.000 2.421 352 N HA 0.544 5.284 4.740 -0.000 0.000 0.285 352 N C -0.338 175.142 175.510 -0.050 0.000 1.027 352 N CA -0.347 52.673 53.050 -0.049 0.000 0.918 352 N CB 1.737 40.202 38.487 -0.036 0.000 1.152 352 N HN 0.686 nan 8.380 nan 0.000 0.485 353 L N 0.000 121.191 121.223 -0.053 0.000 2.949 353 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 353 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 353 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502