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 1tlo_1_A DATA FIRST_RESID 33 DATA SEQUENCE NAIKYLGQDY ENLRARCLQN GVLFQDDAFP PVSHSLGFKE LGPNSSKTYG DATA SEQUENCE IKWKRPTELL SNPQFIVDGA TRTDICQGAL GDCWLLAAIA 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 LT 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 0.000 175.589 175.510 0.132 0.000 1.280 33 N CA 0.000 53.100 53.050 0.083 0.000 0.885 33 N CB 0.000 38.530 38.487 0.071 0.000 1.341 34 A N 1.302 124.217 122.820 0.158 0.000 2.346 34 A HA 0.549 4.867 4.320 -0.003 0.000 0.252 34 A C 0.426 178.125 177.584 0.191 0.000 1.089 34 A CA -0.097 52.079 52.037 0.232 0.000 0.797 34 A CB 0.364 19.526 19.000 0.269 0.000 1.047 34 A HN 0.239 nan 8.150 nan 0.000 0.494 35 I N 1.049 121.741 120.570 0.203 0.000 2.499 35 I HA 0.217 4.385 4.170 -0.003 0.000 0.296 35 I C 0.125 176.349 176.117 0.179 0.000 0.992 35 I CA -0.694 60.701 61.300 0.159 0.000 1.297 35 I CB 1.249 39.333 38.000 0.139 0.000 1.410 35 I HN 0.522 nan 8.210 nan 0.000 0.507 36 K N 5.333 125.819 120.400 0.143 0.000 2.378 36 K HA 0.059 4.377 4.320 -0.003 0.000 0.288 36 K C -0.490 176.222 176.600 0.188 0.000 1.057 36 K CA -0.437 55.944 56.287 0.156 0.000 0.971 36 K CB -0.039 32.517 32.500 0.094 0.000 0.975 36 K HN 0.376 nan 8.250 nan 0.000 0.475 37 Y N 4.002 124.373 120.300 0.118 0.000 2.544 37 Y HA -0.042 4.506 4.550 -0.003 0.000 0.330 37 Y C 1.136 177.087 175.900 0.085 0.000 1.136 37 Y CA 0.198 58.368 58.100 0.118 0.000 1.417 37 Y CB -0.005 38.551 38.460 0.160 0.000 1.229 37 Y HN 0.680 nan 8.280 nan 0.000 0.532 38 L N 5.240 126.215 121.223 -0.414 0.000 4.884 38 L HA -0.367 3.971 4.340 -0.003 0.000 0.430 38 L C 1.282 178.060 176.870 -0.154 0.000 1.087 38 L CA 0.863 55.469 54.840 -0.390 0.000 1.033 38 L CB -1.922 39.818 42.059 -0.531 0.000 2.030 38 L HN 1.113 nan 8.230 nan 0.000 0.762 39 G N -0.944 107.815 108.800 -0.069 0.000 2.179 39 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.260 39 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.260 39 G C 0.198 175.097 174.900 -0.002 0.000 0.977 39 G CA 0.532 45.617 45.100 -0.025 0.000 0.641 39 G HN 0.545 nan 8.290 nan 0.000 0.533 40 Q N 0.861 120.670 119.800 0.015 0.000 2.286 40 Q HA 0.354 4.692 4.340 -0.003 0.000 0.267 40 Q C -0.764 175.253 176.000 0.030 0.000 1.028 40 Q CA -0.125 55.698 55.803 0.033 0.000 0.901 40 Q CB 1.079 29.867 28.738 0.083 0.000 1.183 40 Q HN 0.268 nan 8.270 nan 0.000 0.392 41 D N 2.214 122.602 120.400 -0.019 0.000 2.396 41 D HA 0.002 4.640 4.640 -0.003 0.000 0.225 41 D C 0.172 176.409 176.300 -0.105 0.000 1.121 41 D CA -0.296 53.682 54.000 -0.036 0.000 0.853 41 D CB 0.484 41.253 40.800 -0.053 0.000 1.043 41 D HN 0.599 nan 8.370 nan 0.000 0.500 42 Y N 4.719 124.894 120.300 -0.209 0.000 2.014 42 Y HA -0.305 4.243 4.550 -0.003 0.000 0.272 42 Y C 1.739 177.438 175.900 -0.336 0.000 1.164 42 Y CA 1.830 59.727 58.100 -0.337 0.000 1.114 42 Y CB 0.272 38.416 38.460 -0.528 0.000 0.961 42 Y HN 0.387 nan 8.280 nan 0.000 0.489 43 E N 0.377 120.316 120.200 -0.434 0.000 2.085 43 E HA -0.277 4.071 4.350 -0.003 0.000 0.194 43 E C 2.053 178.425 176.600 -0.380 0.000 0.994 43 E CA 1.354 57.474 56.400 -0.466 0.000 0.801 43 E CB -0.830 28.761 29.700 -0.183 0.000 0.743 43 E HN 0.653 nan 8.360 nan 0.000 0.453 44 N N 0.805 119.350 118.700 -0.259 0.000 2.120 44 N HA -0.131 4.607 4.740 -0.003 0.000 0.188 44 N C 2.113 177.479 175.510 -0.239 0.000 1.024 44 N CA 0.730 53.660 53.050 -0.200 0.000 0.852 44 N CB -0.018 38.391 38.487 -0.130 0.000 1.003 44 N HN 0.130 nan 8.380 nan 0.000 0.424 45 L N 0.760 121.796 121.223 -0.311 0.000 2.056 45 L HA -0.103 4.235 4.340 -0.003 0.000 0.207 45 L C 2.891 179.523 176.870 -0.395 0.000 1.078 45 L CA 0.876 55.511 54.840 -0.342 0.000 0.749 45 L CB -0.416 41.341 42.059 -0.503 0.000 0.901 45 L HN 0.204 nan 8.230 nan 0.000 0.433 46 R N 0.217 120.386 120.500 -0.551 0.000 2.073 46 R HA -0.171 4.167 4.340 -0.003 0.000 0.234 46 R C 2.368 178.464 176.300 -0.339 0.000 1.134 46 R CA 1.488 57.270 56.100 -0.530 0.000 0.952 46 R CB -0.258 29.577 30.300 -0.775 0.000 0.850 46 R HN 0.330 nan 8.270 nan 0.000 0.433 47 A N 0.972 123.613 122.820 -0.300 0.000 1.908 47 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 47 A C 2.199 179.694 177.584 -0.149 0.000 1.181 47 A CA 1.610 53.529 52.037 -0.197 0.000 0.627 47 A CB -0.582 18.318 19.000 -0.167 0.000 0.818 47 A HN 0.390 nan 8.150 nan 0.000 0.445 48 R N -0.855 119.556 120.500 -0.148 0.000 2.083 48 R HA -0.168 4.170 4.340 -0.003 0.000 0.237 48 R C 2.180 178.431 176.300 -0.081 0.000 1.137 48 R CA 2.047 58.088 56.100 -0.099 0.000 0.951 48 R CB -0.670 29.577 30.300 -0.088 0.000 0.851 48 R HN 0.586 nan 8.270 nan 0.000 0.434 49 C N 0.234 119.475 119.300 -0.099 0.000 2.440 49 C HA -0.010 4.448 4.460 -0.003 0.000 0.278 49 C C 2.520 177.463 174.990 -0.078 0.000 1.295 49 C CA 0.388 59.366 59.018 -0.068 0.000 1.738 49 C CB -0.845 26.855 27.740 -0.067 0.000 1.987 49 C HN 0.505 nan 8.230 nan 0.000 0.492 50 L N 0.432 121.590 121.223 -0.108 0.000 2.056 50 L HA -0.217 4.121 4.340 -0.003 0.000 0.207 50 L C 2.801 179.636 176.870 -0.058 0.000 1.078 50 L CA 1.717 56.505 54.840 -0.087 0.000 0.749 50 L CB -0.772 41.225 42.059 -0.103 0.000 0.901 50 L HN 0.459 nan 8.230 nan 0.000 0.433 51 Q N 0.586 120.349 119.800 -0.061 0.000 2.124 51 Q HA -0.207 4.131 4.340 -0.003 0.000 0.202 51 Q C 1.456 177.437 176.000 -0.032 0.000 0.977 51 Q CA 1.839 57.616 55.803 -0.044 0.000 0.850 51 Q CB -0.018 28.691 28.738 -0.048 0.000 0.901 51 Q HN 0.576 nan 8.270 nan 0.000 0.429 52 N N -0.741 117.939 118.700 -0.032 0.000 2.398 52 N HA 0.099 4.837 4.740 -0.003 0.000 0.188 52 N C 0.207 175.708 175.510 -0.016 0.000 1.122 52 N CA 0.269 53.306 53.050 -0.021 0.000 0.866 52 N CB 0.422 38.898 38.487 -0.018 0.000 0.970 52 N HN 0.417 nan 8.380 nan 0.000 0.462 53 G N 1.158 109.947 108.800 -0.018 0.000 2.273 53 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.280 53 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.280 53 G C -0.008 174.889 174.900 -0.004 0.000 1.047 53 G CA 0.778 45.873 45.100 -0.009 0.000 0.869 53 G HN 0.317 nan 8.290 nan 0.000 0.502 54 V N -3.467 116.441 119.914 -0.011 0.000 3.160 54 V HA 0.877 4.995 4.120 -0.003 0.000 0.310 54 V C 0.343 176.429 176.094 -0.013 0.000 1.181 54 V CA -1.822 60.477 62.300 -0.003 0.000 1.047 54 V CB 2.145 33.969 31.823 0.002 0.000 1.068 54 V HN 0.295 nan 8.190 nan 0.000 0.441 55 L N 1.930 123.153 121.223 0.001 0.000 2.325 55 L HA 0.509 4.847 4.340 -0.003 0.000 0.279 55 L C -0.173 176.730 176.870 0.055 0.000 1.054 55 L CA -0.481 54.355 54.840 -0.008 0.000 0.804 55 L CB 1.551 43.623 42.059 0.020 0.000 1.200 55 L HN 0.779 nan 8.230 nan 0.000 0.436 56 F N 2.743 122.637 119.950 -0.093 0.000 2.572 56 F HA 0.082 4.607 4.527 -0.003 0.000 0.370 56 F C 0.025 175.833 175.800 0.013 0.000 1.103 56 F CA 0.082 58.054 58.000 -0.047 0.000 1.286 56 F CB 0.297 39.261 39.000 -0.060 0.000 1.105 56 F HN 0.403 nan 8.300 nan 0.000 0.583 57 Q N 4.692 124.038 119.800 -0.757 0.000 2.309 57 Q HA 0.131 4.469 4.340 -0.003 0.000 0.270 57 Q C -1.442 173.939 176.000 -1.032 0.000 1.023 57 Q CA -0.951 54.457 55.803 -0.658 0.000 0.758 57 Q CB 1.730 30.282 28.738 -0.311 0.000 1.247 57 Q HN 0.522 nan 8.270 nan 0.000 0.455 58 D N 2.305 122.173 120.400 -0.887 0.000 2.344 58 D HA 0.005 4.643 4.640 -0.003 0.000 0.253 58 D C 0.234 176.427 176.300 -0.178 0.000 1.255 58 D CA 0.257 53.962 54.000 -0.492 0.000 0.894 58 D CB 0.785 41.573 40.800 -0.019 0.000 1.067 58 D HN 0.416 nan 8.370 nan 0.000 0.492 59 D N 2.795 123.133 120.400 -0.103 0.000 2.219 59 D HA -0.101 4.537 4.640 -0.003 0.000 0.205 59 D C 1.548 177.866 176.300 0.030 0.000 0.970 59 D CA 0.590 54.565 54.000 -0.041 0.000 0.851 59 D CB 0.255 41.046 40.800 -0.015 0.000 0.943 59 D HN 0.524 nan 8.370 nan 0.000 0.488 60 A N -0.565 122.316 122.820 0.102 0.000 2.067 60 A HA 0.010 4.328 4.320 -0.003 0.000 0.217 60 A C 0.834 178.594 177.584 0.292 0.000 1.156 60 A CA 0.309 52.441 52.037 0.160 0.000 0.683 60 A CB -0.088 19.008 19.000 0.160 0.000 0.808 60 A HN 0.234 nan 8.150 nan 0.000 0.455 61 F N 0.762 120.747 119.950 0.058 0.000 2.946 61 F HA 0.289 4.814 4.527 -0.003 0.000 0.375 61 F C -2.747 173.032 175.800 -0.034 0.000 1.320 61 F CA -2.106 55.933 58.000 0.065 0.000 1.181 61 F CB 1.569 40.654 39.000 0.142 0.000 2.051 61 F HN -0.022 nan 8.300 nan 0.000 0.622 62 P HA 0.127 nan 4.420 nan 0.000 0.272 62 P C -2.637 174.213 177.300 -0.750 0.000 1.230 62 P CA -1.247 61.622 63.100 -0.385 0.000 0.788 62 P CB 0.448 31.988 31.700 -0.265 0.000 0.949 63 P HA 0.056 nan 4.420 nan 0.000 0.230 63 P C -0.259 176.217 177.300 -1.373 0.000 1.791 63 P CA 0.114 62.221 63.100 -1.654 0.000 1.020 63 P CB -0.247 30.927 31.700 -0.877 0.000 1.977 64 V N -1.605 117.724 119.914 -0.974 0.000 3.182 64 V HA 0.463 4.581 4.120 -0.003 0.000 0.308 64 V C 1.612 177.692 176.094 -0.023 0.000 1.240 64 V CA -0.374 61.709 62.300 -0.363 0.000 1.063 64 V CB 1.138 32.785 31.823 -0.293 0.000 1.076 64 V HN 0.093 nan 8.190 nan 0.000 0.446 65 S N -1.102 114.631 115.700 0.056 0.000 2.400 65 S HA -0.242 4.226 4.470 -0.003 0.000 0.232 65 S C 1.476 176.214 174.600 0.230 0.000 1.025 65 S CA 2.102 60.402 58.200 0.168 0.000 0.993 65 S CB -1.202 62.047 63.200 0.081 0.000 0.808 65 S HN 0.952 nan 8.310 nan 0.000 0.478 66 H N 0.753 119.877 119.070 0.090 0.000 2.489 66 H HA 0.064 4.618 4.556 -0.003 0.000 0.293 66 H C 1.930 177.332 175.328 0.124 0.000 1.066 66 H CA 0.953 57.065 56.048 0.106 0.000 1.305 66 H CB 0.022 29.819 29.762 0.058 0.000 1.386 66 H HN 0.456 nan 8.280 nan 0.000 0.551 67 S N 0.017 115.807 115.700 0.149 0.000 2.470 67 S HA 0.014 4.482 4.470 -0.003 0.000 0.225 67 S C 1.995 176.850 174.600 0.425 0.000 1.006 67 S CA 0.236 58.428 58.200 -0.014 0.000 0.934 67 S CB 0.260 63.014 63.200 -0.744 0.000 0.778 67 S HN 0.285 nan 8.310 nan 0.000 0.517 68 L N 0.290 121.812 121.223 0.498 0.000 2.084 68 L HA 0.261 4.599 4.340 -0.003 0.000 0.202 68 L C 1.417 178.490 176.870 0.339 0.000 1.074 68 L CA 0.774 55.914 54.840 0.500 0.000 0.757 68 L CB -0.387 41.895 42.059 0.372 0.000 0.918 68 L HN 0.444 nan 8.230 nan 0.000 0.444 69 G N -1.739 107.216 108.800 0.258 0.000 2.428 69 G HA2 0.253 4.211 3.960 -0.003 0.000 0.305 69 G HA3 0.253 4.211 3.960 -0.003 0.000 0.305 69 G C -0.920 174.071 174.900 0.151 0.000 1.260 69 G CA -0.003 45.152 45.100 0.092 0.000 0.853 69 G HN 0.058 nan 8.290 nan 0.000 0.480 70 F N -1.747 118.290 119.950 0.145 0.000 2.925 70 F HA 0.588 5.113 4.527 -0.004 0.000 0.359 70 F C 1.034 176.892 175.800 0.096 0.000 1.038 70 F CA 0.222 58.290 58.000 0.114 0.000 1.130 70 F CB 0.761 39.807 39.000 0.076 0.000 1.093 70 F HN 0.619 nan 8.300 nan 0.000 0.561 71 K N 0.338 120.576 120.400 -0.270 0.000 2.797 71 K HA 0.179 4.497 4.320 -0.003 0.000 0.234 71 K C 1.496 178.044 176.600 -0.086 0.000 1.805 71 K CA 0.285 56.539 56.287 -0.056 0.000 1.052 71 K CB 0.094 32.618 32.500 0.040 0.000 2.129 71 K HN -0.155 nan 8.250 nan 0.000 0.412 72 E N 1.013 121.122 120.200 -0.152 0.000 2.204 72 E HA -0.067 4.281 4.350 -0.003 0.000 0.194 72 E C 1.033 177.603 176.600 -0.051 0.000 0.989 72 E CA 0.967 57.324 56.400 -0.072 0.000 0.824 72 E CB 0.354 30.017 29.700 -0.063 0.000 0.756 72 E HN 0.357 nan 8.360 nan 0.000 0.477 73 L N 0.205 121.367 121.223 -0.101 0.000 3.202 73 L HA 0.286 4.624 4.340 -0.003 0.000 0.278 73 L C 0.837 177.722 176.870 0.024 0.000 1.268 73 L CA -0.531 54.303 54.840 -0.010 0.000 1.034 73 L CB 0.989 43.062 42.059 0.023 0.000 1.407 73 L HN -0.080 nan 8.230 nan 0.000 0.581 74 G N 0.481 109.291 108.800 0.017 0.000 2.616 74 G HA2 0.221 4.179 3.960 -0.003 0.000 0.268 74 G HA3 0.221 4.179 3.960 -0.003 0.000 0.268 74 G C -1.468 173.495 174.900 0.105 0.000 1.213 74 G CA -0.691 44.465 45.100 0.094 0.000 0.926 74 G HN -0.025 nan 8.290 nan 0.000 0.523 75 P HA -0.108 nan 4.420 nan 0.000 0.216 75 P C 0.495 177.835 177.300 0.067 0.000 1.150 75 P CA 1.049 64.200 63.100 0.084 0.000 0.837 75 P CB 0.138 31.879 31.700 0.069 0.000 0.786 76 N N 0.110 118.855 118.700 0.075 0.000 2.597 76 N HA 0.079 4.817 4.740 -0.003 0.000 0.269 76 N C -0.106 175.444 175.510 0.066 0.000 1.204 76 N CA -0.141 52.949 53.050 0.066 0.000 0.947 76 N CB -0.207 38.319 38.487 0.065 0.000 1.258 76 N HN 0.207 nan 8.380 nan 0.000 0.508 77 S N -1.845 113.896 115.700 0.069 0.000 2.566 77 S HA 0.397 4.865 4.470 -0.003 0.000 0.298 77 S C 1.142 175.790 174.600 0.080 0.000 1.083 77 S CA -0.662 57.575 58.200 0.062 0.000 0.978 77 S CB 1.731 64.959 63.200 0.047 0.000 1.073 77 S HN 0.147 nan 8.310 nan 0.000 0.491 78 S N 1.556 117.295 115.700 0.064 0.000 2.406 78 S HA -0.023 4.445 4.470 -0.003 0.000 0.228 78 S C 1.349 175.989 174.600 0.067 0.000 1.020 78 S CA 0.360 58.600 58.200 0.068 0.000 0.965 78 S CB -0.604 62.605 63.200 0.014 0.000 0.798 78 S HN 0.752 nan 8.310 nan 0.000 0.488 79 K N 1.228 121.654 120.400 0.044 0.000 2.362 79 K HA -0.022 4.296 4.320 -0.003 0.000 0.200 79 K C 1.909 178.530 176.600 0.034 0.000 1.046 79 K CA 1.477 57.782 56.287 0.031 0.000 0.952 79 K CB -0.315 32.204 32.500 0.031 0.000 0.753 79 K HN 0.753 nan 8.250 nan 0.000 0.466 80 T N -2.672 111.917 114.554 0.058 0.000 3.086 80 T HA -0.011 4.337 4.350 -0.003 0.000 0.250 80 T C 0.386 175.114 174.700 0.045 0.000 1.074 80 T CA -0.461 61.660 62.100 0.036 0.000 0.988 80 T CB -0.278 68.622 68.868 0.054 0.000 0.988 80 T HN 0.041 nan 8.240 nan 0.000 0.530 81 Y N 2.479 122.757 120.300 -0.037 0.000 2.610 81 Y HA 0.385 4.933 4.550 -0.003 0.000 0.332 81 Y C 1.511 177.375 175.900 -0.060 0.000 1.201 81 Y CA 0.620 58.699 58.100 -0.036 0.000 1.465 81 Y CB -0.050 38.392 38.460 -0.031 0.000 1.283 81 Y HN 0.399 nan 8.280 nan 0.000 0.563 82 G N 5.080 113.790 108.800 -0.149 0.000 2.212 82 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.266 82 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.266 82 G C 0.177 175.025 174.900 -0.088 0.000 0.978 82 G CA 0.165 45.243 45.100 -0.036 0.000 0.632 82 G HN 0.697 nan 8.290 nan 0.000 0.537 83 I N 1.341 121.841 120.570 -0.116 0.000 2.452 83 I HA 0.287 4.455 4.170 -0.003 0.000 0.287 83 I C 0.544 176.561 176.117 -0.166 0.000 1.079 83 I CA 0.398 61.581 61.300 -0.195 0.000 1.387 83 I CB 0.791 38.643 38.000 -0.247 0.000 1.404 83 I HN 0.020 nan 8.210 nan 0.000 0.522 84 K N 5.302 125.592 120.400 -0.184 0.000 2.375 84 K HA 0.392 4.710 4.320 -0.003 0.000 0.249 84 K C -1.629 174.909 176.600 -0.103 0.000 0.942 84 K CA -0.719 55.531 56.287 -0.061 0.000 0.806 84 K CB 2.110 34.596 32.500 -0.022 0.000 1.227 84 K HN 0.321 nan 8.250 nan 0.000 0.430 85 W N 2.684 123.971 121.300 -0.021 0.000 2.331 85 W HA 0.346 5.004 4.660 -0.004 0.000 0.306 85 W C -0.014 176.518 176.519 0.021 0.000 1.162 85 W CA -0.308 57.044 57.345 0.011 0.000 1.232 85 W CB 0.779 30.252 29.460 0.022 0.000 1.235 85 W HN 0.190 nan 8.180 nan 0.000 0.479 86 K N 2.857 123.380 120.400 0.205 0.000 2.469 86 K HA 0.549 4.867 4.320 -0.003 0.000 0.254 86 K C -0.246 176.445 176.600 0.150 0.000 0.939 86 K CA -1.290 55.083 56.287 0.143 0.000 0.812 86 K CB 2.638 35.176 32.500 0.063 0.000 1.301 86 K HN 0.309 nan 8.250 nan 0.000 0.433 87 R N 1.341 121.925 120.500 0.139 0.000 2.500 87 R HA 0.162 4.500 4.340 -0.003 0.000 0.275 87 R C -1.905 174.378 176.300 -0.028 0.000 1.051 87 R CA -1.906 54.282 56.100 0.146 0.000 1.088 87 R CB 0.357 30.801 30.300 0.240 0.000 1.063 87 R HN 0.275 nan 8.270 nan 0.000 0.511 88 P HA -0.172 nan 4.420 nan 0.000 0.218 88 P C 0.988 177.993 177.300 -0.491 0.000 1.148 88 P CA 1.475 64.121 63.100 -0.757 0.000 0.822 88 P CB 0.126 30.820 31.700 -1.678 0.000 0.784 89 T N -4.014 110.374 114.554 -0.277 0.000 3.113 89 T HA -0.004 4.344 4.350 -0.003 0.000 0.263 89 T C 1.462 176.128 174.700 -0.056 0.000 1.143 89 T CA 0.830 62.831 62.100 -0.165 0.000 1.090 89 T CB -0.540 68.306 68.868 -0.037 0.000 0.922 89 T HN 0.227 nan 8.240 nan 0.000 0.521 90 E N 0.217 120.397 120.200 -0.033 0.000 2.307 90 E HA 0.281 4.629 4.350 -0.003 0.000 0.195 90 E C 1.815 178.404 176.600 -0.017 0.000 0.975 90 E CA 0.050 56.451 56.400 0.002 0.000 0.878 90 E CB 0.104 29.827 29.700 0.038 0.000 0.845 90 E HN 0.437 nan 8.360 nan 0.000 0.488 91 L N 0.258 121.454 121.223 -0.046 0.000 2.168 91 L HA 0.153 4.491 4.340 -0.003 0.000 0.203 91 L C 0.719 177.578 176.870 -0.018 0.000 1.078 91 L CA 0.568 55.394 54.840 -0.023 0.000 0.780 91 L CB 0.197 42.254 42.059 -0.003 0.000 0.939 91 L HN -0.004 nan 8.230 nan 0.000 0.451 92 L N -1.941 119.253 121.223 -0.048 0.000 2.333 92 L HA 0.302 4.640 4.340 -0.003 0.000 0.263 92 L C 1.072 177.910 176.870 -0.052 0.000 1.014 92 L CA -0.347 54.475 54.840 -0.029 0.000 0.820 92 L CB 2.009 44.074 42.059 0.010 0.000 1.352 92 L HN -0.104 nan 8.230 nan 0.000 0.421 93 S N -1.212 114.472 115.700 -0.026 0.000 2.446 93 S HA -0.054 4.414 4.470 -0.003 0.000 0.225 93 S C 0.757 175.340 174.600 -0.029 0.000 1.016 93 S CA 0.401 58.587 58.200 -0.023 0.000 0.943 93 S CB -0.168 63.029 63.200 -0.005 0.000 0.786 93 S HN 0.762 nan 8.310 nan 0.000 0.508 94 N N 2.409 121.095 118.700 -0.023 0.000 2.696 94 N HA 0.258 4.996 4.740 -0.003 0.000 0.308 94 N C -3.033 172.467 175.510 -0.016 0.000 1.915 94 N CA -1.438 51.606 53.050 -0.009 0.000 0.906 94 N CB 1.095 39.596 38.487 0.022 0.000 1.284 94 N HN 0.260 nan 8.380 nan 0.000 0.488 95 P HA 0.095 nan 4.420 nan 0.000 0.271 95 P C -1.014 176.239 177.300 -0.078 0.000 1.218 95 P CA 0.097 63.064 63.100 -0.222 0.000 0.780 95 P CB 1.301 32.450 31.700 -0.918 0.000 0.901 96 Q N 1.482 121.417 119.800 0.225 0.000 2.394 96 Q HA 0.238 4.576 4.340 -0.003 0.000 0.273 96 Q C 0.146 176.594 176.000 0.747 0.000 1.089 96 Q CA -0.681 55.399 55.803 0.461 0.000 0.812 96 Q CB 1.903 30.814 28.738 0.289 0.000 1.353 96 Q HN 0.396 nan 8.270 nan 0.000 0.438 97 F N 1.638 121.968 119.950 0.634 0.000 2.098 97 F HA 0.174 4.699 4.527 -0.004 0.000 0.294 97 F C 0.422 176.472 175.800 0.416 0.000 1.107 97 F CA 1.079 59.393 58.000 0.524 0.000 1.234 97 F CB 0.553 39.724 39.000 0.286 0.000 1.002 97 F HN 0.449 nan 8.300 nan 0.000 0.472 98 I N 0.723 121.474 120.570 0.302 0.000 2.533 98 I HA 0.337 4.505 4.170 -0.003 0.000 0.290 98 I C -1.415 174.794 176.117 0.154 0.000 1.056 98 I CA -0.940 60.431 61.300 0.118 0.000 1.057 98 I CB 2.265 40.214 38.000 -0.084 0.000 1.240 98 I HN -0.441 nan 8.210 nan 0.000 0.423 99 V N 4.467 124.462 119.914 0.135 0.000 2.531 99 V HA 0.319 4.437 4.120 -0.003 0.000 0.301 99 V C -0.434 175.710 176.094 0.083 0.000 1.034 99 V CA -0.583 61.782 62.300 0.108 0.000 0.865 99 V CB 1.569 33.449 31.823 0.095 0.000 0.995 99 V HN 0.844 nan 8.190 nan 0.000 0.424 100 D N 3.575 124.016 120.400 0.069 0.000 2.689 100 D HA -0.138 4.500 4.640 -0.003 0.000 0.237 100 D C 0.749 177.078 176.300 0.049 0.000 1.148 100 D CA 1.841 55.874 54.000 0.055 0.000 0.656 100 D CB -0.822 40.008 40.800 0.050 0.000 1.050 100 D HN 1.558 nan 8.370 nan 0.000 0.426 101 G N -0.709 108.116 108.800 0.042 0.000 2.819 101 G HA2 0.173 4.131 3.960 -0.003 0.000 0.682 101 G HA3 0.173 4.131 3.960 -0.003 0.000 0.682 101 G C 0.052 174.927 174.900 -0.041 0.000 1.481 101 G CA 0.043 45.150 45.100 0.012 0.000 0.904 101 G HN 1.145 nan 8.290 nan 0.000 0.563 102 A N 1.030 123.741 122.820 -0.182 0.000 2.316 102 A HA 0.861 5.179 4.320 -0.003 0.000 0.311 102 A C 0.813 178.357 177.584 -0.067 0.000 1.339 102 A CA 1.068 52.867 52.037 -0.397 0.000 0.960 102 A CB 0.148 18.425 19.000 -1.204 0.000 1.152 102 A HN 2.344 nan 8.150 nan 0.000 0.547 103 T N -0.795 113.857 114.554 0.164 0.000 2.907 103 T HA 0.467 4.815 4.350 -0.003 0.000 0.290 103 T C 1.176 175.977 174.700 0.168 0.000 1.066 103 T CA -0.500 61.674 62.100 0.123 0.000 1.012 103 T CB 1.132 70.040 68.868 0.067 0.000 1.184 103 T HN 0.689 nan 8.240 nan 0.000 0.522 104 R N 0.131 120.679 120.500 0.080 0.000 2.127 104 R HA -0.101 4.237 4.340 -0.003 0.000 0.238 104 R C 1.797 178.107 176.300 0.016 0.000 1.134 104 R CA 2.054 58.180 56.100 0.044 0.000 0.975 104 R CB -1.765 28.534 30.300 -0.002 0.000 0.865 104 R HN 0.790 nan 8.270 nan 0.000 0.447 105 T N -1.519 113.048 114.554 0.022 0.000 3.113 105 T HA -0.026 4.322 4.350 -0.003 0.000 0.263 105 T C 0.767 175.449 174.700 -0.029 0.000 1.143 105 T CA 0.924 63.023 62.100 -0.001 0.000 1.090 105 T CB -0.063 68.813 68.868 0.012 0.000 0.922 105 T HN 0.177 nan 8.240 nan 0.000 0.521 106 D N 1.069 121.467 120.400 -0.003 0.000 2.349 106 D HA 0.114 4.752 4.640 -0.003 0.000 0.224 106 D C 0.183 176.320 176.300 -0.271 0.000 1.029 106 D CA 0.234 54.183 54.000 -0.085 0.000 0.879 106 D CB 0.098 40.961 40.800 0.106 0.000 0.906 106 D HN 0.431 nan 8.370 nan 0.000 0.528 107 I N 1.605 122.051 120.570 -0.207 0.000 2.388 107 I HA 0.178 4.346 4.170 -0.003 0.000 0.281 107 I C -0.465 175.514 176.117 -0.230 0.000 1.046 107 I CA -0.603 60.541 61.300 -0.261 0.000 1.187 107 I CB 0.471 38.356 38.000 -0.192 0.000 1.351 107 I HN -0.174 nan 8.210 nan 0.000 0.472 108 C N 5.420 124.505 119.300 -0.359 0.000 2.316 108 C HA 0.332 4.790 4.460 -0.003 0.000 0.324 108 C C 0.701 175.443 174.990 -0.413 0.000 1.226 108 C CA -0.816 57.962 59.018 -0.400 0.000 1.450 108 C CB 1.012 28.381 27.740 -0.618 0.000 2.123 108 C HN 0.729 nan 8.230 nan 0.000 0.454 109 Q N 1.876 121.621 119.800 -0.092 0.000 2.349 109 Q HA 0.388 4.726 4.340 -0.003 0.000 0.287 109 Q C 0.686 176.734 176.000 0.081 0.000 1.044 109 Q CA 0.802 56.631 55.803 0.043 0.000 0.918 109 Q CB 0.693 29.584 28.738 0.255 0.000 1.242 109 Q HN 0.923 nan 8.270 nan 0.000 0.405 110 G N 1.230 110.119 108.800 0.147 0.000 2.940 110 G HA2 0.509 4.467 3.960 -0.003 0.000 0.164 110 G HA3 0.509 4.467 3.960 -0.003 0.000 0.164 110 G C -0.786 174.190 174.900 0.127 0.000 1.326 110 G CA -0.174 45.028 45.100 0.171 0.000 1.020 110 G HN 0.767 nan 8.290 nan 0.000 0.586 111 A N -0.419 122.485 122.820 0.139 0.000 3.117 111 A HA 0.568 4.886 4.320 -0.003 0.000 0.255 111 A C -0.388 177.354 177.584 0.263 0.000 1.583 111 A CA 0.094 52.209 52.037 0.128 0.000 1.234 111 A CB -0.919 18.098 19.000 0.029 0.000 1.076 111 A HN 0.606 nan 8.150 nan 0.000 0.653 112 L N -0.899 120.456 121.223 0.219 0.000 2.455 112 L HA 0.685 5.023 4.340 -0.003 0.000 0.264 112 L C 0.429 177.376 176.870 0.127 0.000 0.968 112 L CA -0.093 54.818 54.840 0.119 0.000 0.827 112 L CB 1.959 43.978 42.059 -0.068 0.000 1.317 112 L HN 0.161 nan 8.230 nan 0.000 0.407 113 G N 1.803 110.685 108.800 0.136 0.000 3.401 113 G HA2 0.227 4.185 3.960 -0.003 0.000 0.251 113 G HA3 0.227 4.185 3.960 -0.003 0.000 0.251 113 G C -0.214 174.825 174.900 0.232 0.000 0.960 113 G CA 0.226 45.443 45.100 0.194 0.000 1.900 113 G HN 0.715 nan 8.290 nan 0.000 0.645 114 D N -0.336 120.132 120.400 0.113 0.000 2.894 114 D HA -0.028 4.610 4.640 -0.003 0.000 0.273 114 D C 1.877 177.992 176.300 -0.307 0.000 1.328 114 D CA -0.424 53.511 54.000 -0.108 0.000 0.845 114 D CB -0.843 39.800 40.800 -0.263 0.000 1.072 114 D HN 0.239 nan 8.370 nan 0.000 0.484 115 C N -0.621 118.663 119.300 -0.026 0.000 2.413 115 C HA -0.094 4.364 4.460 -0.003 0.000 0.277 115 C C 2.584 177.443 174.990 -0.217 0.000 1.265 115 C CA 0.573 59.517 59.018 -0.123 0.000 1.752 115 C CB -1.578 26.071 27.740 -0.151 0.000 1.998 115 C HN 0.652 nan 8.230 nan 0.000 0.489 116 W N 1.875 123.077 121.300 -0.165 0.000 2.338 116 W HA -0.105 4.553 4.660 -0.004 0.000 0.304 116 W C 2.058 178.441 176.519 -0.226 0.000 1.212 116 W CA 1.066 58.288 57.345 -0.205 0.000 1.264 116 W CB -1.578 27.775 29.460 -0.177 0.000 1.142 116 W HN 0.377 nan 8.180 nan 0.000 0.512 117 L N 1.157 121.670 121.223 -1.185 0.000 2.044 117 L HA -0.069 4.269 4.340 -0.003 0.000 0.205 117 L C 2.441 179.002 176.870 -0.515 0.000 1.075 117 L CA 1.662 55.833 54.840 -1.115 0.000 0.747 117 L CB -1.182 39.924 42.059 -1.589 0.000 0.903 117 L HN -0.179 nan 8.230 nan 0.000 0.435 118 L N 0.250 121.210 121.223 -0.438 0.000 2.083 118 L HA -0.089 4.249 4.340 -0.003 0.000 0.209 118 L C 2.730 179.500 176.870 -0.167 0.000 1.083 118 L CA 1.885 56.570 54.840 -0.257 0.000 0.752 118 L CB -1.890 40.042 42.059 -0.210 0.000 0.899 118 L HN 0.387 nan 8.230 nan 0.000 0.433 119 A N -0.762 121.953 122.820 -0.174 0.000 1.933 119 A HA -0.105 4.213 4.320 -0.003 0.000 0.218 119 A C 2.507 180.111 177.584 0.034 0.000 1.175 119 A CA 1.632 53.613 52.037 -0.093 0.000 0.628 119 A CB -0.716 18.212 19.000 -0.121 0.000 0.814 119 A HN 0.379 nan 8.150 nan 0.000 0.444 120 A N 0.047 122.887 122.820 0.033 0.000 1.873 120 A HA -0.060 4.258 4.320 -0.003 0.000 0.215 120 A C 2.105 179.847 177.584 0.263 0.000 1.186 120 A CA 1.478 53.699 52.037 0.307 0.000 0.616 120 A CB -0.582 18.554 19.000 0.228 0.000 0.823 120 A HN 0.485 nan 8.150 nan 0.000 0.442 121 I N -0.215 120.411 120.570 0.093 0.000 2.226 121 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 121 I C 2.956 179.072 176.117 -0.002 0.000 1.100 121 I CA 0.990 62.254 61.300 -0.060 0.000 1.374 121 I CB -0.340 37.589 38.000 -0.118 0.000 1.057 121 I HN 0.364 nan 8.210 nan 0.000 0.413 122 A N 0.111 122.934 122.820 0.005 0.000 1.902 122 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 122 A C 2.488 180.084 177.584 0.019 0.000 1.181 122 A CA 2.211 54.255 52.037 0.011 0.000 0.623 122 A CB -0.691 18.297 19.000 -0.020 0.000 0.818 122 A HN 0.382 nan 8.150 nan 0.000 0.443 123 S N -0.542 115.191 115.700 0.055 0.000 2.383 123 S HA -0.119 4.349 4.470 -0.003 0.000 0.227 123 S C 1.838 176.427 174.600 -0.019 0.000 1.026 123 S CA 1.260 59.477 58.200 0.028 0.000 0.981 123 S CB -0.431 62.830 63.200 0.101 0.000 0.818 123 S HN 0.520 nan 8.310 nan 0.000 0.472 124 L N 2.601 123.822 121.223 -0.002 0.000 2.043 124 L HA -0.151 4.187 4.340 -0.003 0.000 0.212 124 L C 2.443 179.271 176.870 -0.071 0.000 1.075 124 L CA 2.397 57.200 54.840 -0.061 0.000 0.752 124 L CB -1.581 40.378 42.059 -0.166 0.000 0.891 124 L HN 0.489 nan 8.230 nan 0.000 0.432 125 T N -3.189 111.343 114.554 -0.036 0.000 3.025 125 T HA -0.148 4.200 4.350 -0.003 0.000 0.270 125 T C 1.729 176.392 174.700 -0.062 0.000 1.126 125 T CA 1.337 63.413 62.100 -0.040 0.000 1.105 125 T CB -0.714 68.169 68.868 0.027 0.000 0.884 125 T HN 0.453 nan 8.240 nan 0.000 0.522 126 L N 0.184 121.365 121.223 -0.070 0.000 2.558 126 L HA 0.324 4.662 4.340 -0.003 0.000 0.225 126 L C 1.113 177.920 176.870 -0.105 0.000 1.128 126 L CA 0.197 54.987 54.840 -0.083 0.000 0.868 126 L CB -0.278 41.730 42.059 -0.087 0.000 1.006 126 L HN 0.340 nan 8.230 nan 0.000 0.454 127 N N -0.087 118.542 118.700 -0.119 0.000 2.682 127 N HA 0.110 4.848 4.740 -0.003 0.000 0.252 127 N C 0.543 175.934 175.510 -0.199 0.000 1.081 127 N CA -0.172 52.792 53.050 -0.142 0.000 0.844 127 N CB 0.856 39.269 38.487 -0.122 0.000 1.167 127 N HN -0.087 nan 8.380 nan 0.000 0.523 128 E N 0.296 120.333 120.200 -0.271 0.000 2.171 128 E HA -0.170 4.178 4.350 -0.003 0.000 0.197 128 E C 1.390 177.577 176.600 -0.688 0.000 0.997 128 E CA 1.598 57.679 56.400 -0.532 0.000 0.810 128 E CB 0.054 29.421 29.700 -0.555 0.000 0.738 128 E HN 0.567 nan 8.360 nan 0.000 0.467 129 T N 0.486 114.807 114.554 -0.389 0.000 2.684 129 T HA -0.125 4.223 4.350 -0.003 0.000 0.267 129 T C 1.877 176.467 174.700 -0.182 0.000 1.036 129 T CA 1.289 63.229 62.100 -0.265 0.000 1.148 129 T CB -0.237 68.531 68.868 -0.166 0.000 0.863 129 T HN 0.138 nan 8.240 nan 0.000 0.436 130 I N 0.405 120.890 120.570 -0.141 0.000 2.500 130 I HA -0.040 4.128 4.170 -0.003 0.000 0.252 130 I C 2.275 178.369 176.117 -0.039 0.000 1.142 130 I CA 0.515 61.776 61.300 -0.065 0.000 1.451 130 I CB -0.322 37.669 38.000 -0.015 0.000 1.093 130 I HN 0.153 nan 8.210 nan 0.000 0.430 131 L N 0.723 121.898 121.223 -0.080 0.000 2.017 131 L HA -0.233 4.105 4.340 -0.003 0.000 0.208 131 L C 2.555 179.530 176.870 0.175 0.000 1.073 131 L CA 2.122 56.955 54.840 -0.013 0.000 0.745 131 L CB -0.843 41.184 42.059 -0.054 0.000 0.894 131 L HN 0.202 nan 8.230 nan 0.000 0.432 132 H N -0.635 118.445 119.070 0.015 0.000 2.489 132 H HA -0.100 4.454 4.556 -0.003 0.000 0.293 132 H C 2.324 177.677 175.328 0.042 0.000 1.066 132 H CA 1.496 57.587 56.048 0.072 0.000 1.305 132 H CB -0.263 29.430 29.762 -0.115 0.000 1.386 132 H HN 0.415 nan 8.280 nan 0.000 0.551 133 R N 0.261 120.814 120.500 0.088 0.000 2.066 133 R HA -0.016 4.322 4.340 -0.003 0.000 0.224 133 R C 1.884 178.214 176.300 0.049 0.000 1.122 133 R CA 0.933 57.017 56.100 -0.026 0.000 0.974 133 R CB -0.386 29.785 30.300 -0.215 0.000 0.871 133 R HN 0.043 nan 8.270 nan 0.000 0.435 134 V N 0.460 120.448 119.914 0.122 0.000 2.427 134 V HA -0.043 4.075 4.120 -0.003 0.000 0.248 134 V C 0.605 176.866 176.094 0.279 0.000 1.051 134 V CA 1.101 63.546 62.300 0.241 0.000 1.048 134 V CB 0.268 32.200 31.823 0.182 0.000 0.666 134 V HN 0.123 nan 8.190 nan 0.000 0.456 135 V N 2.075 122.109 119.914 0.199 0.000 2.266 135 V HA 0.337 4.455 4.120 -0.003 0.000 0.271 135 V C -2.542 173.541 176.094 -0.019 0.000 1.032 135 V CA -1.841 60.553 62.300 0.157 0.000 0.806 135 V CB 0.832 32.714 31.823 0.097 0.000 1.052 135 V HN 0.304 nan 8.190 nan 0.000 0.449 136 P HA 0.121 nan 4.420 nan 0.000 0.266 136 P C -0.769 176.437 177.300 -0.158 0.000 1.195 136 P CA 0.230 63.235 63.100 -0.158 0.000 0.768 136 P CB 0.353 31.785 31.700 -0.446 0.000 0.838 137 Y N 0.848 121.065 120.300 -0.137 0.000 2.392 137 Y HA 0.478 5.026 4.550 -0.002 0.000 0.323 137 Y C 1.925 177.778 175.900 -0.079 0.000 1.291 137 Y CA 0.754 58.793 58.100 -0.101 0.000 1.345 137 Y CB 0.449 38.819 38.460 -0.150 0.000 1.320 137 Y HN 0.700 nan 8.280 nan 0.000 0.518 138 G N 0.467 109.297 108.800 0.050 0.000 2.144 138 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.218 138 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.218 138 G C -0.337 174.526 174.900 -0.063 0.000 0.988 138 G CA -0.477 44.635 45.100 0.019 0.000 0.659 138 G HN 0.501 nan 8.290 nan 0.000 0.522 139 Q N 0.435 120.118 119.800 -0.195 0.000 2.241 139 Q HA 0.679 5.017 4.340 -0.003 0.000 0.254 139 Q C 0.180 176.030 176.000 -0.249 0.000 0.917 139 Q CA 0.202 55.782 55.803 -0.371 0.000 0.919 139 Q CB 1.960 30.197 28.738 -0.835 0.000 1.237 139 Q HN 0.826 nan 8.270 nan 0.000 0.434 140 S N 0.316 115.936 115.700 -0.134 0.000 2.636 140 S HA 0.452 4.920 4.470 -0.003 0.000 0.268 140 S C -0.788 173.809 174.600 -0.005 0.000 1.159 140 S CA -0.774 57.458 58.200 0.053 0.000 0.815 140 S CB 0.244 63.519 63.200 0.126 0.000 1.130 140 S HN 0.498 nan 8.310 nan 0.000 0.471 141 F N 1.115 121.174 119.950 0.183 0.000 2.693 141 F HA 0.368 4.892 4.527 -0.004 0.000 0.303 141 F C 1.573 177.298 175.800 -0.126 0.000 1.097 141 F CA -0.206 57.727 58.000 -0.113 0.000 1.330 141 F CB 0.160 39.028 39.000 -0.219 0.000 1.067 141 F HN 0.452 nan 8.300 nan 0.000 0.565 142 Q N -0.103 119.796 119.800 0.165 0.000 3.072 142 Q HA 0.135 4.473 4.340 -0.003 0.000 0.231 142 Q C 0.264 176.346 176.000 0.136 0.000 1.167 142 Q CA -0.395 55.486 55.803 0.130 0.000 0.318 142 Q CB -0.450 28.357 28.738 0.115 0.000 5.789 142 Q HN -0.016 nan 8.270 nan 0.000 0.322 143 E N -0.065 120.192 120.200 0.096 0.000 2.529 143 E HA 0.235 4.583 4.350 -0.003 0.000 0.259 143 E C 0.403 177.038 176.600 0.059 0.000 0.966 143 E CA 1.425 57.868 56.400 0.072 0.000 0.937 143 E CB -0.071 29.658 29.700 0.048 0.000 0.923 143 E HN 0.598 nan 8.360 nan 0.000 0.468 144 G N 3.398 112.221 108.800 0.038 0.000 2.162 144 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.260 144 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.260 144 G C -0.129 174.749 174.900 -0.038 0.000 0.976 144 G CA 0.437 45.525 45.100 -0.019 0.000 0.655 144 G HN 0.636 nan 8.290 nan 0.000 0.533 145 Y N 0.585 120.833 120.300 -0.086 0.000 2.465 145 Y HA 0.439 4.987 4.550 -0.004 0.000 0.331 145 Y C 0.740 176.584 175.900 -0.093 0.000 1.102 145 Y CA 0.034 58.063 58.100 -0.119 0.000 1.358 145 Y CB 0.986 39.443 38.460 -0.005 0.000 1.213 145 Y HN 0.581 nan 8.280 nan 0.000 0.525 146 A N 4.393 126.719 122.820 -0.824 0.000 2.592 146 A HA 0.467 4.785 4.320 -0.003 0.000 0.290 146 A C 1.116 178.296 177.584 -0.673 0.000 0.998 146 A CA 0.044 51.692 52.037 -0.648 0.000 0.983 146 A CB -0.815 17.964 19.000 -0.368 0.000 1.240 146 A HN 1.776 nan 8.150 nan 0.000 0.535 147 G N -0.112 107.970 108.800 -1.198 0.000 2.160 147 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.251 147 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.251 147 G C 0.047 174.968 174.900 0.035 0.000 1.008 147 G CA 0.686 45.573 45.100 -0.355 0.000 0.724 147 G HN 1.211 nan 8.290 nan 0.000 0.514 148 I N -0.998 119.418 120.570 -0.256 0.000 2.647 148 I HA 0.838 5.006 4.170 -0.003 0.000 0.295 148 I C -0.803 175.097 176.117 -0.360 0.000 1.078 148 I CA -1.541 59.712 61.300 -0.077 0.000 1.048 148 I CB 1.320 39.117 38.000 -0.337 0.000 1.239 148 I HN -0.078 nan 8.210 nan 0.000 0.421 149 F N 4.251 124.347 119.950 0.243 0.000 2.650 149 F HA 0.619 5.144 4.527 -0.004 0.000 0.320 149 F C -0.567 175.288 175.800 0.092 0.000 1.091 149 F CA -0.459 57.606 58.000 0.108 0.000 0.962 149 F CB 1.806 40.851 39.000 0.074 0.000 1.363 149 F HN 0.557 nan 8.300 nan 0.000 0.482 150 H N -1.488 117.359 119.070 -0.372 0.000 3.012 150 H HA 0.788 5.342 4.556 -0.003 0.000 0.367 150 H C -2.137 172.794 175.328 -0.663 0.000 1.211 150 H CA -1.125 54.719 56.048 -0.338 0.000 1.139 150 H CB 2.069 31.568 29.762 -0.438 0.000 1.838 150 H HN 0.401 nan 8.280 nan 0.000 0.550 151 F N -0.144 119.835 119.950 0.049 0.000 2.643 151 F HA 0.418 4.943 4.527 -0.004 0.000 0.314 151 F C -0.696 175.189 175.800 0.142 0.000 1.096 151 F CA -0.870 57.159 58.000 0.049 0.000 0.953 151 F CB 2.755 41.862 39.000 0.178 0.000 1.345 151 F HN 0.558 nan 8.300 nan 0.000 0.468 152 Q N 2.023 122.052 119.800 0.382 0.000 2.353 152 Q HA 0.799 5.137 4.340 -0.003 0.000 0.268 152 Q C -1.490 174.841 176.000 0.553 0.000 1.045 152 Q CA -0.817 55.230 55.803 0.408 0.000 0.811 152 Q CB 3.190 32.126 28.738 0.330 0.000 1.305 152 Q HN 0.505 nan 8.270 nan 0.000 0.447 153 L N 0.520 122.052 121.223 0.516 0.000 2.376 153 L HA 0.510 4.848 4.340 -0.003 0.000 0.258 153 L C -1.096 175.913 176.870 0.233 0.000 1.013 153 L CA -0.921 54.188 54.840 0.448 0.000 0.822 153 L CB 2.213 44.385 42.059 0.187 0.000 1.388 153 L HN 0.636 nan 8.230 nan 0.000 0.413 154 W N 3.388 124.503 121.300 -0.308 0.000 2.367 154 W HA 0.355 5.014 4.660 -0.002 0.000 0.329 154 W C -1.322 174.936 176.519 -0.435 0.000 1.066 154 W CA -0.132 56.763 57.345 -0.751 0.000 1.435 154 W CB 1.134 29.972 29.460 -1.036 0.000 1.296 154 W HN 0.533 nan 8.180 nan 0.000 0.401 155 Q N 4.226 123.545 119.800 -0.801 0.000 2.456 155 Q HA 0.242 4.580 4.340 -0.003 0.000 0.283 155 Q C -0.081 175.465 176.000 -0.756 0.000 1.084 155 Q CA -0.915 54.376 55.803 -0.853 0.000 0.801 155 Q CB 1.768 29.981 28.738 -0.874 0.000 1.434 155 Q HN 0.481 nan 8.270 nan 0.000 0.419 156 F N 0.470 120.158 119.950 -0.436 0.000 3.097 156 F HA -0.241 4.284 4.527 -0.003 0.000 0.278 156 F C 1.131 176.675 175.800 -0.427 0.000 0.917 156 F CA 1.363 59.167 58.000 -0.326 0.000 0.962 156 F CB -2.169 36.712 39.000 -0.198 0.000 0.964 156 F HN 0.898 nan 8.300 nan 0.000 0.668 157 G N -0.340 108.108 108.800 -0.588 0.000 2.147 157 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.244 157 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.244 157 G C 0.016 174.331 174.900 -0.976 0.000 1.005 157 G CA 0.567 45.279 45.100 -0.647 0.000 0.713 157 G HN 1.144 nan 8.290 nan 0.000 0.515 158 E N -2.361 116.973 120.200 -1.443 0.000 2.422 158 E HA 0.400 4.748 4.350 -0.003 0.000 0.280 158 E C -1.126 175.125 176.600 -0.581 0.000 1.091 158 E CA -1.493 54.379 56.400 -0.879 0.000 0.849 158 E CB 0.341 29.922 29.700 -0.198 0.000 1.353 158 E HN 0.184 nan 8.360 nan 0.000 0.449 159 W N 1.910 123.300 121.300 0.150 0.000 2.345 159 W HA 0.429 5.087 4.660 -0.003 0.000 0.308 159 W C 0.019 176.624 176.519 0.144 0.000 1.273 159 W CA -0.282 57.211 57.345 0.247 0.000 1.243 159 W CB 1.421 31.067 29.460 0.311 0.000 1.260 159 W HN 0.444 nan 8.180 nan 0.000 0.509 160 V N 0.759 120.876 119.914 0.338 0.000 2.769 160 V HA 0.511 4.629 4.120 -0.003 0.000 0.312 160 V C -0.975 175.298 176.094 0.298 0.000 1.061 160 V CA -1.151 61.312 62.300 0.272 0.000 0.931 160 V CB 1.918 33.865 31.823 0.207 0.000 1.010 160 V HN 0.448 nan 8.190 nan 0.000 0.433 161 D N 2.358 122.930 120.400 0.287 0.000 2.232 161 D HA 0.600 5.238 4.640 -0.003 0.000 0.242 161 D C -0.707 175.781 176.300 0.315 0.000 1.093 161 D CA -0.198 53.978 54.000 0.292 0.000 0.845 161 D CB 1.769 42.726 40.800 0.263 0.000 1.124 161 D HN 0.641 nan 8.370 nan 0.000 0.467 162 V N 4.797 124.906 119.914 0.324 0.000 2.495 162 V HA 0.416 4.534 4.120 -0.003 0.000 0.298 162 V C 0.176 176.503 176.094 0.389 0.000 1.031 162 V CA -0.918 61.593 62.300 0.351 0.000 0.871 162 V CB 1.347 33.315 31.823 0.242 0.000 0.988 162 V HN 0.529 nan 8.190 nan 0.000 0.432 163 V N 3.860 124.002 119.914 0.381 0.000 2.713 163 V HA 0.982 5.100 4.120 -0.003 0.000 0.307 163 V C -0.270 176.106 176.094 0.470 0.000 1.052 163 V CA -0.600 61.929 62.300 0.382 0.000 0.967 163 V CB 1.739 33.706 31.823 0.240 0.000 1.019 163 V HN 1.037 nan 8.190 nan 0.000 0.459 164 V N 0.570 120.814 119.914 0.551 0.000 3.012 164 V HA 0.746 4.864 4.120 -0.003 0.000 0.307 164 V C -0.908 175.620 176.094 0.723 0.000 1.166 164 V CA -0.568 62.109 62.300 0.629 0.000 0.974 164 V CB 1.567 33.747 31.823 0.594 0.000 1.040 164 V HN 1.194 nan 8.190 nan 0.000 0.428 165 D N 1.060 121.872 120.400 0.686 0.000 2.312 165 D HA 0.367 5.004 4.640 -0.003 0.000 0.248 165 D C 0.373 177.028 176.300 0.593 0.000 1.086 165 D CA -0.093 54.286 54.000 0.632 0.000 0.948 165 D CB 1.088 42.038 40.800 0.249 0.000 1.162 165 D HN 0.752 nan 8.370 nan 0.000 0.446 166 D N 0.530 121.296 120.400 0.611 0.000 2.323 166 D HA -0.002 4.636 4.640 -0.003 0.000 0.239 166 D C 0.171 176.752 176.300 0.468 0.000 1.129 166 D CA -0.349 54.013 54.000 0.603 0.000 0.865 166 D CB -0.601 40.666 40.800 0.779 0.000 0.913 166 D HN 0.318 nan 8.370 nan 0.000 0.517 167 L N 0.659 122.146 121.223 0.439 0.000 2.418 167 L HA 0.215 4.553 4.340 -0.003 0.000 0.274 167 L C 0.161 177.396 176.870 0.609 0.000 1.135 167 L CA -0.032 55.076 54.840 0.447 0.000 0.870 167 L CB 0.529 42.811 42.059 0.372 0.000 1.154 167 L HN -0.064 nan 8.230 nan 0.000 0.462 168 L N 5.653 127.136 121.223 0.433 0.000 2.341 168 L HA 0.548 4.886 4.340 -0.003 0.000 0.267 168 L C -2.317 174.487 176.870 -0.111 0.000 1.009 168 L CA -2.113 52.894 54.840 0.278 0.000 0.819 168 L CB 2.108 44.310 42.059 0.239 0.000 1.323 168 L HN 0.320 nan 8.230 nan 0.000 0.425 169 P HA 0.129 nan 4.420 nan 0.000 0.271 169 P C -0.931 176.038 177.300 -0.551 0.000 1.226 169 P CA -0.101 62.453 63.100 -0.910 0.000 0.765 169 P CB 0.759 31.817 31.700 -1.070 0.000 0.835 170 T N 0.337 114.628 114.554 -0.439 0.000 2.896 170 T HA 0.661 5.009 4.350 -0.003 0.000 0.297 170 T C -1.183 173.357 174.700 -0.265 0.000 1.108 170 T CA -0.995 60.929 62.100 -0.294 0.000 1.004 170 T CB 1.957 70.733 68.868 -0.154 0.000 1.159 170 T HN 0.252 nan 8.240 nan 0.000 0.499 171 K N 0.892 121.160 120.400 -0.219 0.000 2.565 171 K HA 0.390 4.708 4.320 -0.003 0.000 0.249 171 K C -1.058 175.468 176.600 -0.124 0.000 0.958 171 K CA -0.494 55.694 56.287 -0.166 0.000 0.806 171 K CB 0.942 33.332 32.500 -0.183 0.000 1.194 171 K HN 0.761 nan 8.250 nan 0.000 0.434 172 D N 3.273 123.622 120.400 -0.085 0.000 2.751 172 D HA -0.189 4.449 4.640 -0.003 0.000 0.233 172 D C 0.663 176.921 176.300 -0.070 0.000 1.149 172 D CA 1.899 55.859 54.000 -0.067 0.000 0.682 172 D CB -1.183 39.576 40.800 -0.068 0.000 1.068 172 D HN 1.108 nan 8.370 nan 0.000 0.429 173 G N -1.263 107.496 108.800 -0.068 0.000 2.184 173 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.264 173 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.264 173 G C 0.268 175.129 174.900 -0.065 0.000 0.975 173 G CA 0.860 45.927 45.100 -0.055 0.000 0.642 173 G HN 0.385 nan 8.290 nan 0.000 0.536 174 K N -0.010 120.326 120.400 -0.106 0.000 2.259 174 K HA 0.610 4.928 4.320 -0.003 0.000 0.249 174 K C 0.645 177.137 176.600 -0.181 0.000 0.942 174 K CA -0.997 55.207 56.287 -0.140 0.000 0.816 174 K CB 1.776 34.168 32.500 -0.180 0.000 1.155 174 K HN 0.183 nan 8.250 nan 0.000 0.428 175 L N 2.120 123.238 121.223 -0.175 0.000 2.490 175 L HA -0.027 4.311 4.340 -0.003 0.000 0.274 175 L C 1.595 178.275 176.870 -0.316 0.000 1.201 175 L CA -0.220 54.505 54.840 -0.192 0.000 0.869 175 L CB 0.400 42.413 42.059 -0.078 0.000 1.123 175 L HN 0.366 nan 8.230 nan 0.000 0.484 176 V N 3.252 122.878 119.914 -0.481 0.000 2.535 176 V HA -0.111 4.007 4.120 -0.003 0.000 0.246 176 V C 0.983 176.730 176.094 -0.580 0.000 1.045 176 V CA 1.219 63.119 62.300 -0.667 0.000 1.058 176 V CB -0.337 30.826 31.823 -1.099 0.000 0.689 176 V HN 0.469 nan 8.190 nan 0.000 0.461 177 F N -1.086 118.774 119.950 -0.149 0.000 2.589 177 F HA 0.429 4.954 4.527 -0.004 0.000 0.207 177 F C 0.652 176.480 175.800 0.046 0.000 1.028 177 F CA -1.195 56.759 58.000 -0.077 0.000 1.009 177 F CB -0.663 38.247 39.000 -0.151 0.000 2.173 177 F HN -0.309 nan 8.300 nan 0.000 0.637 178 V N 2.037 122.102 119.914 0.252 0.000 2.763 178 V HA 0.160 4.278 4.120 -0.003 0.000 0.306 178 V C -0.237 175.891 176.094 0.057 0.000 1.059 178 V CA 0.176 62.515 62.300 0.065 0.000 1.138 178 V CB -0.128 31.656 31.823 -0.065 0.000 0.940 178 V HN 0.747 nan 8.190 nan 0.000 0.489 179 H N 2.885 121.873 119.070 -0.136 0.000 2.990 179 H HA 0.555 5.110 4.556 -0.003 0.000 0.343 179 H C -0.802 174.386 175.328 -0.233 0.000 1.270 179 H CA -0.666 55.262 56.048 -0.200 0.000 1.118 179 H CB 1.521 31.180 29.762 -0.171 0.000 1.861 179 H HN 0.557 nan 8.280 nan 0.000 0.544 180 S N -0.902 114.664 115.700 -0.224 0.000 2.608 180 S HA 0.536 5.004 4.470 -0.003 0.000 0.291 180 S C 1.258 175.790 174.600 -0.113 0.000 1.146 180 S CA 0.015 58.074 58.200 -0.235 0.000 1.043 180 S CB 1.105 64.150 63.200 -0.257 0.000 1.037 180 S HN 0.818 nan 8.310 nan 0.000 0.520 181 A N 2.322 125.089 122.820 -0.089 0.000 2.019 181 A HA 0.002 4.320 4.320 -0.003 0.000 0.219 181 A C 1.185 178.752 177.584 -0.030 0.000 1.164 181 A CA 1.219 53.237 52.037 -0.031 0.000 0.644 181 A CB -0.558 18.431 19.000 -0.018 0.000 0.805 181 A HN 0.727 nan 8.150 nan 0.000 0.449 182 Q N 0.215 119.983 119.800 -0.053 0.000 2.361 182 Q HA 0.478 4.816 4.340 -0.003 0.000 0.250 182 Q C 1.101 177.033 176.000 -0.114 0.000 1.023 182 Q CA 0.367 56.137 55.803 -0.055 0.000 0.915 182 Q CB 0.734 29.453 28.738 -0.032 0.000 1.238 182 Q HN 0.275 nan 8.270 nan 0.000 0.451 183 G N 3.602 112.346 108.800 -0.093 0.000 2.499 183 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.221 183 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.221 183 G C 0.667 175.443 174.900 -0.206 0.000 1.109 183 G CA 0.975 45.996 45.100 -0.132 0.000 0.749 183 G HN 0.843 nan 8.290 nan 0.000 0.568 184 N N -0.955 117.653 118.700 -0.153 0.000 2.273 184 N HA 0.189 4.927 4.740 -0.003 0.000 0.231 184 N C 0.139 175.555 175.510 -0.156 0.000 1.134 184 N CA -0.294 52.707 53.050 -0.082 0.000 0.856 184 N CB 0.432 38.950 38.487 0.050 0.000 1.068 184 N HN 0.315 nan 8.380 nan 0.000 0.510 185 E N 0.288 120.241 120.200 -0.412 0.000 2.166 185 E HA 0.202 4.550 4.350 -0.003 0.000 0.275 185 E C -0.925 175.292 176.600 -0.638 0.000 0.941 185 E CA -0.752 55.493 56.400 -0.258 0.000 0.784 185 E CB 0.745 30.385 29.700 -0.100 0.000 1.115 185 E HN 0.270 nan 8.360 nan 0.000 0.399 186 F N 3.390 123.373 119.950 0.055 0.000 2.798 186 F HA 0.123 4.648 4.527 -0.003 0.000 0.328 186 F C 1.327 177.078 175.800 -0.083 0.000 1.098 186 F CA -0.838 57.176 58.000 0.022 0.000 1.172 186 F CB 0.184 39.301 39.000 0.194 0.000 1.072 186 F HN 0.636 nan 8.300 nan 0.000 0.555 187 W N 1.090 122.238 121.300 -0.254 0.000 2.342 187 W HA -0.182 4.477 4.660 -0.002 0.000 0.297 187 W C 1.798 178.212 176.519 -0.175 0.000 1.213 187 W CA 1.557 58.583 57.345 -0.532 0.000 1.251 187 W CB -1.498 27.312 29.460 -1.084 0.000 1.136 187 W HN 0.162 nan 8.180 nan 0.000 0.526 188 S N 1.574 116.473 115.700 -1.335 0.000 2.406 188 S HA 0.049 4.517 4.470 -0.003 0.000 0.228 188 S C 2.215 176.519 174.600 -0.494 0.000 1.020 188 S CA 1.300 58.765 58.200 -1.225 0.000 0.965 188 S CB -0.926 61.407 63.200 -1.445 0.000 0.798 188 S HN 0.312 nan 8.310 nan 0.000 0.488 189 A N 1.988 124.643 122.820 -0.276 0.000 1.930 189 A HA 0.213 4.531 4.320 -0.003 0.000 0.217 189 A C 2.274 179.920 177.584 0.104 0.000 1.175 189 A CA 1.177 53.210 52.037 -0.007 0.000 0.627 189 A CB -0.773 18.303 19.000 0.127 0.000 0.815 189 A HN 0.520 nan 8.150 nan 0.000 0.443 190 L N -1.008 120.294 121.223 0.133 0.000 2.109 190 L HA -0.109 4.229 4.340 -0.003 0.000 0.207 190 L C 2.483 179.294 176.870 -0.098 0.000 1.086 190 L CA 0.808 55.797 54.840 0.249 0.000 0.760 190 L CB -0.445 41.914 42.059 0.499 0.000 0.910 190 L HN 0.457 nan 8.230 nan 0.000 0.437 191 L N 0.153 121.069 121.223 -0.511 0.000 2.056 191 L HA -0.199 4.138 4.340 -0.003 0.000 0.207 191 L C 2.413 179.081 176.870 -0.336 0.000 1.078 191 L CA 1.780 56.056 54.840 -0.939 0.000 0.749 191 L CB -0.625 41.060 42.059 -0.623 0.000 0.901 191 L HN 0.278 nan 8.230 nan 0.000 0.433 192 E N -0.440 119.654 120.200 -0.176 0.000 2.110 192 E HA -0.302 4.046 4.350 -0.003 0.000 0.193 192 E C 2.230 178.815 176.600 -0.025 0.000 0.988 192 E CA 1.344 57.707 56.400 -0.061 0.000 0.804 192 E CB -0.095 29.612 29.700 0.010 0.000 0.745 192 E HN 0.551 nan 8.360 nan 0.000 0.458 193 K N 0.016 120.452 120.400 0.059 0.000 2.057 193 K HA -0.125 4.193 4.320 -0.003 0.000 0.206 193 K C 2.038 178.583 176.600 -0.091 0.000 1.050 193 K CA 1.100 57.425 56.287 0.063 0.000 0.935 193 K CB -0.156 32.582 32.500 0.396 0.000 0.715 193 K HN 0.144 nan 8.250 nan 0.000 0.439 194 A N 0.140 122.951 122.820 -0.015 0.000 1.933 194 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 194 A C 2.011 179.519 177.584 -0.126 0.000 1.175 194 A CA 1.258 53.291 52.037 -0.007 0.000 0.628 194 A CB -0.783 18.307 19.000 0.150 0.000 0.814 194 A HN 0.553 nan 8.150 nan 0.000 0.444 195 Y N 0.284 120.460 120.300 -0.207 0.000 2.242 195 Y HA -0.001 4.547 4.550 -0.003 0.000 0.291 195 Y C 2.636 178.367 175.900 -0.281 0.000 1.137 195 Y CA 0.964 58.936 58.100 -0.213 0.000 1.181 195 Y CB -0.260 38.092 38.460 -0.180 0.000 0.989 195 Y HN 0.321 nan 8.280 nan 0.000 0.527 196 A N 0.163 122.831 122.820 -0.252 0.000 1.930 196 A HA -0.195 4.123 4.320 -0.003 0.000 0.217 196 A C 2.253 179.478 177.584 -0.599 0.000 1.175 196 A CA 1.773 53.572 52.037 -0.396 0.000 0.627 196 A CB -0.678 17.875 19.000 -0.744 0.000 0.815 196 A HN 0.480 nan 8.150 nan 0.000 0.443 197 K N 0.284 120.107 120.400 -0.961 0.000 2.032 197 K HA -0.144 4.174 4.320 -0.003 0.000 0.209 197 K C 1.840 178.193 176.600 -0.410 0.000 1.048 197 K CA 2.030 57.628 56.287 -1.149 0.000 0.927 197 K CB -0.413 31.590 32.500 -0.828 0.000 0.712 197 K HN 0.443 nan 8.250 nan 0.000 0.441 198 V N -0.790 118.883 119.914 -0.402 0.000 2.913 198 V HA -0.090 4.028 4.120 -0.003 0.000 0.260 198 V C 1.156 177.089 176.094 -0.269 0.000 1.098 198 V CA 1.655 63.714 62.300 -0.400 0.000 1.121 198 V CB -0.517 30.902 31.823 -0.673 0.000 0.714 198 V HN 0.294 nan 8.190 nan 0.000 0.487 199 N N 0.336 118.873 118.700 -0.271 0.000 2.236 199 N HA 0.270 5.008 4.740 -0.003 0.000 0.196 199 N C 1.521 177.035 175.510 0.008 0.000 1.114 199 N CA 0.993 53.961 53.050 -0.137 0.000 0.859 199 N CB 1.334 39.743 38.487 -0.129 0.000 0.982 199 N HN 0.730 nan 8.380 nan 0.000 0.493 200 G N 0.852 109.679 108.800 0.045 0.000 2.399 200 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.216 200 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.216 200 G C 0.082 175.213 174.900 0.385 0.000 1.096 200 G CA 0.382 45.599 45.100 0.194 0.000 0.650 200 G HN 0.667 nan 8.290 nan 0.000 0.512 201 S N -1.997 113.908 115.700 0.343 0.000 2.627 201 S HA 0.582 5.050 4.470 -0.003 0.000 0.268 201 S C 0.230 175.013 174.600 0.304 0.000 1.130 201 S CA 0.184 58.674 58.200 0.483 0.000 0.819 201 S CB 0.478 63.953 63.200 0.460 0.000 1.100 201 S HN 0.518 nan 8.310 nan 0.000 0.465 202 Y N 0.815 121.289 120.300 0.290 0.000 2.242 202 Y HA 0.012 4.559 4.550 -0.004 0.000 0.291 202 Y C 2.681 178.571 175.900 -0.016 0.000 1.137 202 Y CA 1.999 60.117 58.100 0.030 0.000 1.181 202 Y CB -0.088 38.219 38.460 -0.255 0.000 0.989 202 Y HN 0.930 nan 8.280 nan 0.000 0.527 203 E N 0.175 120.482 120.200 0.178 0.000 2.204 203 E HA -0.209 4.139 4.350 -0.003 0.000 0.195 203 E C 2.194 178.901 176.600 0.178 0.000 0.990 203 E CA 0.778 57.203 56.400 0.041 0.000 0.821 203 E CB -0.156 29.377 29.700 -0.279 0.000 0.750 203 E HN 0.443 nan 8.360 nan 0.000 0.477 204 A N 0.601 123.608 122.820 0.312 0.000 2.125 204 A HA -0.098 4.220 4.320 -0.003 0.000 0.219 204 A C 1.963 179.714 177.584 0.279 0.000 1.156 204 A CA 0.755 52.987 52.037 0.325 0.000 0.671 204 A CB -0.345 18.816 19.000 0.267 0.000 0.794 204 A HN 0.309 nan 8.150 nan 0.000 0.459 205 L N -0.694 120.700 121.223 0.284 0.000 2.509 205 L HA 0.074 4.412 4.340 -0.003 0.000 0.222 205 L C 1.190 178.344 176.870 0.472 0.000 1.123 205 L CA 0.017 55.114 54.840 0.429 0.000 0.856 205 L CB -0.140 42.063 42.059 0.241 0.000 0.985 205 L HN 0.270 nan 8.230 nan 0.000 0.456 206 S N 0.995 116.864 115.700 0.281 0.000 2.443 206 S HA 0.436 4.904 4.470 -0.003 0.000 0.284 206 S C 0.457 175.186 174.600 0.214 0.000 1.206 206 S CA 0.328 58.670 58.200 0.238 0.000 1.074 206 S CB -0.380 62.897 63.200 0.129 0.000 0.963 206 S HN 0.546 nan 8.310 nan 0.000 0.501 207 G N 2.994 111.946 108.800 0.254 0.000 3.322 207 G HA2 0.357 4.315 3.960 -0.003 0.000 0.686 207 G HA3 0.357 4.315 3.960 -0.003 0.000 0.686 207 G C -0.081 174.592 174.900 -0.378 0.000 1.015 207 G CA -0.423 44.688 45.100 0.018 0.000 0.826 207 G HN 1.320 nan 8.290 nan 0.000 0.538 208 G N -0.786 107.526 108.800 -0.814 0.000 2.494 208 G HA2 0.740 4.698 3.960 -0.003 0.000 0.308 208 G HA3 0.740 4.698 3.960 -0.003 0.000 0.308 208 G C -0.840 173.492 174.900 -0.946 0.000 1.263 208 G CA 0.449 44.611 45.100 -1.564 0.000 0.840 208 G HN 2.165 nan 8.290 nan 0.000 0.479 209 C N 0.263 119.041 119.300 -0.871 0.000 2.364 209 C HA 0.673 5.131 4.460 -0.003 0.000 0.324 209 C C 2.006 176.918 174.990 -0.131 0.000 1.234 209 C CA 0.507 59.310 59.018 -0.359 0.000 1.417 209 C CB 0.379 27.925 27.740 -0.323 0.000 2.101 209 C HN 0.836 nan 8.230 nan 0.000 0.466 210 T N 2.771 117.272 114.554 -0.088 0.000 2.665 210 T HA -0.157 4.191 4.350 -0.003 0.000 0.268 210 T C 1.935 176.354 174.700 -0.468 0.000 1.035 210 T CA 2.475 64.420 62.100 -0.257 0.000 1.151 210 T CB -0.103 68.515 68.868 -0.417 0.000 0.862 210 T HN 0.831 nan 8.240 nan 0.000 0.438 211 S N 1.067 116.603 115.700 -0.273 0.000 2.400 211 S HA -0.149 4.319 4.470 -0.003 0.000 0.232 211 S C 2.054 176.662 174.600 0.014 0.000 1.025 211 S CA 1.097 59.261 58.200 -0.060 0.000 0.993 211 S CB -0.321 62.896 63.200 0.028 0.000 0.808 211 S HN 0.623 nan 8.310 nan 0.000 0.478 212 E N 1.190 121.374 120.200 -0.028 0.000 2.077 212 E HA -0.111 4.237 4.350 -0.003 0.000 0.193 212 E C 2.385 179.047 176.600 0.104 0.000 0.989 212 E CA 1.082 57.497 56.400 0.025 0.000 0.800 212 E CB -0.243 29.424 29.700 -0.054 0.000 0.746 212 E HN 0.543 nan 8.360 nan 0.000 0.452 213 A N 1.099 123.992 122.820 0.121 0.000 1.897 213 A HA -0.135 4.183 4.320 -0.003 0.000 0.215 213 A C 1.870 179.451 177.584 -0.004 0.000 1.181 213 A CA 0.862 52.855 52.037 -0.073 0.000 0.620 213 A CB -0.585 18.302 19.000 -0.189 0.000 0.821 213 A HN 0.112 nan 8.150 nan 0.000 0.443 214 F N 1.272 121.263 119.950 0.068 0.000 2.091 214 F HA -0.227 4.299 4.527 -0.002 0.000 0.299 214 F C 2.569 178.427 175.800 0.097 0.000 1.103 214 F CA 1.329 59.407 58.000 0.129 0.000 1.228 214 F CB -1.112 37.952 39.000 0.107 0.000 0.984 214 F HN 0.595 nan 8.300 nan 0.000 0.477 215 E N -0.476 119.877 120.200 0.256 0.000 2.110 215 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 215 E C 1.300 177.988 176.600 0.148 0.000 0.988 215 E CA 1.530 58.021 56.400 0.152 0.000 0.804 215 E CB -0.584 29.194 29.700 0.131 0.000 0.745 215 E HN 0.282 nan 8.360 nan 0.000 0.458 216 D N -0.028 120.413 120.400 0.067 0.000 2.310 216 D HA -0.071 4.567 4.640 -0.003 0.000 0.212 216 D C 0.959 177.302 176.300 0.071 0.000 0.965 216 D CA 0.725 54.725 54.000 -0.000 0.000 0.879 216 D CB -0.068 40.668 40.800 -0.107 0.000 0.921 216 D HN 0.239 nan 8.370 nan 0.000 0.510 217 F N -0.373 119.738 119.950 0.269 0.000 2.721 217 F HA 0.139 4.664 4.527 -0.003 0.000 0.301 217 F C 2.060 178.096 175.800 0.393 0.000 1.096 217 F CA 0.357 58.554 58.000 0.329 0.000 1.308 217 F CB 0.060 39.216 39.000 0.259 0.000 1.086 217 F HN -0.040 nan 8.300 nan 0.000 0.587 218 T N -5.753 109.034 114.554 0.388 0.000 3.048 218 T HA 0.362 4.710 4.350 -0.003 0.000 0.254 218 T C 1.731 176.382 174.700 -0.082 0.000 0.942 218 T CA 0.609 62.875 62.100 0.277 0.000 0.931 218 T CB 0.194 69.144 68.868 0.137 0.000 1.220 218 T HN 0.203 nan 8.240 nan 0.000 0.503 219 G N 1.409 109.925 108.800 -0.473 0.000 2.153 219 G HA2 -0.002 3.956 3.960 -0.003 0.000 0.252 219 G HA3 -0.002 3.956 3.960 -0.003 0.000 0.252 219 G C 0.536 175.073 174.900 -0.605 0.000 0.994 219 G CA 0.261 44.576 45.100 -1.307 0.000 0.698 219 G HN 1.075 nan 8.290 nan 0.000 0.521 220 G N -1.376 107.275 108.800 -0.249 0.000 2.532 220 G HA2 0.752 4.710 3.960 -0.003 0.000 0.291 220 G HA3 0.752 4.710 3.960 -0.003 0.000 0.291 220 G C 0.327 175.187 174.900 -0.066 0.000 1.349 220 G CA 0.157 45.179 45.100 -0.130 0.000 1.038 220 G HN 1.520 nan 8.290 nan 0.000 0.518 221 V N -1.194 118.702 119.914 -0.031 0.000 2.407 221 V HA 0.703 4.821 4.120 -0.003 0.000 0.278 221 V C 0.252 176.368 176.094 0.037 0.000 1.037 221 V CA -0.387 61.915 62.300 0.004 0.000 0.900 221 V CB 0.505 32.327 31.823 -0.000 0.000 0.983 221 V HN 0.925 nan 8.190 nan 0.000 0.459 222 T N 1.927 116.523 114.554 0.069 0.000 2.902 222 T HA 0.786 5.134 4.350 -0.003 0.000 0.283 222 T C -0.510 174.254 174.700 0.107 0.000 1.009 222 T CA -0.614 61.556 62.100 0.117 0.000 1.051 222 T CB 1.925 70.891 68.868 0.162 0.000 0.999 222 T HN 0.881 nan 8.240 nan 0.000 0.474 223 E N 1.034 121.307 120.200 0.121 0.000 2.408 223 E HA 0.546 4.894 4.350 -0.003 0.000 0.275 223 E C -1.190 175.482 176.600 0.120 0.000 0.935 223 E CA -1.102 55.327 56.400 0.048 0.000 0.775 223 E CB 2.202 31.844 29.700 -0.096 0.000 1.277 223 E HN 0.817 nan 8.360 nan 0.000 0.455 224 W N 0.971 122.110 121.300 -0.269 0.000 3.031 224 W HA 0.574 5.232 4.660 -0.004 0.000 0.337 224 W C -2.056 174.223 176.519 -0.400 0.000 1.187 224 W CA -0.834 56.405 57.345 -0.178 0.000 1.166 224 W CB 0.223 29.657 29.460 -0.044 0.000 1.437 224 W HN 0.517 nan 8.180 nan 0.000 0.551 225 Y N 1.415 121.758 120.300 0.073 0.000 2.425 225 Y HA 0.200 4.749 4.550 -0.003 0.000 0.344 225 Y C -0.056 175.817 175.900 -0.046 0.000 0.969 225 Y CA -0.668 57.344 58.100 -0.146 0.000 1.052 225 Y CB 1.675 40.138 38.460 0.005 0.000 1.215 225 Y HN 0.297 nan 8.280 nan 0.000 0.451 226 D N 3.527 123.872 120.400 -0.092 0.000 2.365 226 D HA 0.145 4.783 4.640 -0.003 0.000 0.237 226 D C 0.623 176.974 176.300 0.085 0.000 1.190 226 D CA 0.180 54.207 54.000 0.044 0.000 0.867 226 D CB 0.861 41.622 40.800 -0.064 0.000 1.050 226 D HN 0.673 nan 8.370 nan 0.000 0.491 227 L N 2.786 124.075 121.223 0.111 0.000 2.549 227 L HA -0.148 4.190 4.340 -0.003 0.000 0.230 227 L C 1.493 178.365 176.870 0.003 0.000 1.162 227 L CA 0.666 55.531 54.840 0.041 0.000 0.834 227 L CB -0.115 41.925 42.059 -0.031 0.000 0.947 227 L HN 0.328 nan 8.230 nan 0.000 0.452 228 Q N -0.369 119.445 119.800 0.023 0.000 2.408 228 Q HA 0.049 4.387 4.340 -0.003 0.000 0.205 228 Q C 0.554 176.561 176.000 0.012 0.000 0.919 228 Q CA 0.706 56.515 55.803 0.010 0.000 0.932 228 Q CB 0.471 29.221 28.738 0.021 0.000 1.058 228 Q HN 0.084 nan 8.270 nan 0.000 0.517 229 K N -0.318 120.093 120.400 0.017 0.000 3.165 229 K HA 0.420 4.738 4.320 -0.003 0.000 0.206 229 K C -0.854 175.761 176.600 0.026 0.000 1.123 229 K CA -0.233 56.061 56.287 0.013 0.000 0.978 229 K CB 0.793 33.293 32.500 -0.001 0.000 0.749 229 K HN 0.023 nan 8.250 nan 0.000 0.454 230 A N 2.167 125.011 122.820 0.040 0.000 2.477 230 A HA 0.393 4.711 4.320 -0.003 0.000 0.246 230 A C -2.040 175.579 177.584 0.059 0.000 1.078 230 A CA -0.593 51.483 52.037 0.065 0.000 0.770 230 A CB -0.324 18.719 19.000 0.073 0.000 1.011 230 A HN 0.046 nan 8.150 nan 0.000 0.494 231 P HA 0.084 nan 4.420 nan 0.000 0.269 231 P C 1.045 178.376 177.300 0.052 0.000 1.215 231 P CA 0.332 63.457 63.100 0.043 0.000 0.780 231 P CB 0.669 32.387 31.700 0.030 0.000 0.898 232 S N 0.152 115.878 115.700 0.044 0.000 2.419 232 S HA -0.167 4.301 4.470 -0.003 0.000 0.233 232 S C 0.983 175.615 174.600 0.054 0.000 1.016 232 S CA 1.351 59.582 58.200 0.052 0.000 0.974 232 S CB -0.649 62.572 63.200 0.033 0.000 0.786 232 S HN 0.654 nan 8.310 nan 0.000 0.492 233 D N 0.695 121.110 120.400 0.025 0.000 2.643 233 D HA 0.132 4.770 4.640 -0.003 0.000 0.244 233 D C 1.310 177.587 176.300 -0.039 0.000 1.257 233 D CA -0.453 53.547 54.000 -0.001 0.000 0.831 233 D CB -0.146 40.644 40.800 -0.017 0.000 1.043 233 D HN 0.296 nan 8.370 nan 0.000 0.488 234 L N 0.000 121.223 121.223 -0.000 0.000 2.083 234 L HA -0.171 4.167 4.340 -0.003 0.000 0.209 234 L C 1.646 178.426 176.870 -0.149 0.000 1.083 234 L CA 1.423 56.224 54.840 -0.066 0.000 0.752 234 L CB -0.780 41.341 42.059 0.104 0.000 0.899 234 L HN 0.149 nan 8.230 nan 0.000 0.433 235 Y N 0.568 120.617 120.300 -0.418 0.000 2.224 235 Y HA -0.281 4.267 4.550 -0.004 0.000 0.289 235 Y C 2.792 178.427 175.900 -0.441 0.000 1.146 235 Y CA 1.659 59.270 58.100 -0.814 0.000 1.182 235 Y CB 0.148 37.951 38.460 -1.096 0.000 0.983 235 Y HN 0.298 nan 8.280 nan 0.000 0.524 236 Q N 0.215 119.874 119.800 -0.234 0.000 2.079 236 Q HA -0.165 4.173 4.340 -0.003 0.000 0.200 236 Q C 2.401 178.253 176.000 -0.248 0.000 0.974 236 Q CA 1.784 57.456 55.803 -0.218 0.000 0.840 236 Q CB -0.337 28.338 28.738 -0.106 0.000 0.898 236 Q HN 0.621 nan 8.270 nan 0.000 0.430 237 I N 0.491 120.925 120.570 -0.226 0.000 2.208 237 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 237 I C 2.237 178.211 176.117 -0.239 0.000 1.097 237 I CA 1.077 62.254 61.300 -0.204 0.000 1.363 237 I CB -0.290 37.563 38.000 -0.245 0.000 1.051 237 I HN 0.132 nan 8.210 nan 0.000 0.413 238 I N 0.278 120.646 120.570 -0.337 0.000 2.252 238 I HA -0.272 3.896 4.170 -0.003 0.000 0.245 238 I C 2.446 178.334 176.117 -0.382 0.000 1.102 238 I CA 1.240 62.328 61.300 -0.354 0.000 1.385 238 I CB -0.248 37.479 38.000 -0.455 0.000 1.064 238 I HN 0.199 nan 8.210 nan 0.000 0.414 239 L N 0.587 121.519 121.223 -0.485 0.000 1.989 239 L HA -0.246 4.092 4.340 -0.003 0.000 0.211 239 L C 2.617 179.341 176.870 -0.244 0.000 1.071 239 L CA 1.690 56.292 54.840 -0.398 0.000 0.749 239 L CB -0.647 41.170 42.059 -0.403 0.000 0.890 239 L HN 0.193 nan 8.230 nan 0.000 0.431 240 K N -0.019 120.259 120.400 -0.203 0.000 2.057 240 K HA -0.148 4.170 4.320 -0.003 0.000 0.207 240 K C 2.247 178.771 176.600 -0.127 0.000 1.049 240 K CA 1.357 57.560 56.287 -0.140 0.000 0.931 240 K CB -0.294 32.139 32.500 -0.112 0.000 0.714 240 K HN 0.288 nan 8.250 nan 0.000 0.440 241 A N 1.670 124.409 122.820 -0.136 0.000 1.883 241 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 241 A C 2.159 179.664 177.584 -0.132 0.000 1.186 241 A CA 1.353 53.321 52.037 -0.116 0.000 0.624 241 A CB -0.738 18.200 19.000 -0.103 0.000 0.822 241 A HN 0.170 nan 8.150 nan 0.000 0.444 242 L N -1.043 120.085 121.223 -0.159 0.000 2.131 242 L HA -0.190 4.148 4.340 -0.003 0.000 0.210 242 L C 2.638 179.430 176.870 -0.130 0.000 1.092 242 L CA 1.671 56.418 54.840 -0.155 0.000 0.759 242 L CB -0.370 41.580 42.059 -0.181 0.000 0.903 242 L HN 0.469 nan 8.230 nan 0.000 0.435 243 E N 0.642 120.767 120.200 -0.125 0.000 2.107 243 E HA -0.163 4.185 4.350 -0.003 0.000 0.191 243 E C 2.138 178.684 176.600 -0.091 0.000 0.982 243 E CA 1.177 57.516 56.400 -0.102 0.000 0.809 243 E CB 0.083 29.725 29.700 -0.097 0.000 0.756 243 E HN 0.246 nan 8.360 nan 0.000 0.459 244 R N -1.177 119.268 120.500 -0.092 0.000 2.307 244 R HA 0.156 4.494 4.340 -0.003 0.000 0.199 244 R C 1.037 177.284 176.300 -0.089 0.000 1.000 244 R CA 0.638 56.688 56.100 -0.082 0.000 1.023 244 R CB 0.181 30.436 30.300 -0.074 0.000 0.908 244 R HN 0.294 nan 8.270 nan 0.000 0.473 245 G N 0.399 109.138 108.800 -0.102 0.000 2.132 245 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.234 245 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.234 245 G C 0.083 174.908 174.900 -0.125 0.000 0.989 245 G CA 0.086 45.120 45.100 -0.110 0.000 0.676 245 G HN 0.293 nan 8.290 nan 0.000 0.522 246 S N -0.452 115.170 115.700 -0.131 0.000 2.596 246 S HA 0.585 5.053 4.470 -0.003 0.000 0.260 246 S C 0.756 175.216 174.600 -0.232 0.000 1.336 246 S CA -0.065 58.038 58.200 -0.162 0.000 0.993 246 S CB 0.696 63.817 63.200 -0.132 0.000 0.923 246 S HN 0.448 nan 8.310 nan 0.000 0.567 247 L N 2.026 123.019 121.223 -0.384 0.000 2.295 247 L HA 0.550 4.888 4.340 -0.003 0.000 0.285 247 L C -1.215 175.286 176.870 -0.615 0.000 1.035 247 L CA -0.699 53.764 54.840 -0.629 0.000 0.806 247 L CB 0.756 42.120 42.059 -1.158 0.000 1.214 247 L HN 0.343 nan 8.230 nan 0.000 0.426 248 L N 2.355 123.423 121.223 -0.257 0.000 2.408 248 L HA 0.882 5.220 4.340 -0.003 0.000 0.268 248 L C 0.173 177.215 176.870 0.288 0.000 0.986 248 L CA -0.089 54.777 54.840 0.043 0.000 0.820 248 L CB 2.114 44.159 42.059 -0.023 0.000 1.303 248 L HN 0.635 nan 8.230 nan 0.000 0.411 249 G N 0.258 109.300 108.800 0.404 0.000 2.660 249 G HA2 0.726 4.684 3.960 -0.003 0.000 0.294 249 G HA3 0.726 4.684 3.960 -0.003 0.000 0.294 249 G C -1.318 173.711 174.900 0.215 0.000 1.369 249 G CA -0.549 44.727 45.100 0.293 0.000 0.912 249 G HN 0.910 nan 8.290 nan 0.000 0.479 250 C N -0.444 118.952 119.300 0.160 0.000 3.171 250 C HA 1.009 5.467 4.460 -0.003 0.000 0.308 250 C C -0.059 175.109 174.990 0.297 0.000 1.334 250 C CA -0.495 58.623 59.018 0.167 0.000 1.473 250 C CB 1.156 28.887 27.740 -0.015 0.000 1.866 250 C HN 1.688 nan 8.230 nan 0.000 0.465 251 S N -0.105 115.850 115.700 0.425 0.000 2.611 251 S HA 0.748 5.216 4.470 -0.003 0.000 0.268 251 S C -1.510 173.277 174.600 0.312 0.000 1.156 251 S CA -0.736 57.739 58.200 0.458 0.000 0.817 251 S CB 0.650 63.996 63.200 0.243 0.000 1.122 251 S HN 0.941 nan 8.310 nan 0.000 0.466 252 I N 2.177 122.813 120.570 0.109 0.000 2.355 252 I HA 0.390 4.558 4.170 -0.003 0.000 0.288 252 I C 0.038 176.154 176.117 -0.001 0.000 0.999 252 I CA -0.614 60.648 61.300 -0.064 0.000 1.163 252 I CB 1.409 39.260 38.000 -0.249 0.000 1.316 252 I HN 0.732 nan 8.210 nan 0.000 0.454 253 N N 7.185 125.886 118.700 0.002 0.000 2.415 253 N HA 0.401 5.139 4.740 -0.003 0.000 0.248 253 N C -0.745 174.765 175.510 -0.001 0.000 1.271 253 N CA -0.023 53.032 53.050 0.008 0.000 0.913 253 N CB 0.747 39.241 38.487 0.011 0.000 1.129 253 N HN 0.556 nan 8.380 nan 0.000 0.444 254 I N -1.337 119.236 120.570 0.005 0.000 2.646 254 I HA 0.377 4.545 4.170 -0.003 0.000 0.299 254 I C 1.158 177.278 176.117 0.005 0.000 1.036 254 I CA -0.834 60.469 61.300 0.006 0.000 1.074 254 I CB 1.909 39.918 38.000 0.015 0.000 1.258 254 I HN 0.604 nan 8.210 nan 0.000 0.430 255 S N 2.323 118.026 115.700 0.005 0.000 2.402 255 S HA -0.161 4.307 4.470 -0.003 0.000 0.233 255 S C 0.218 174.821 174.600 0.005 0.000 1.030 255 S CA 1.537 59.740 58.200 0.005 0.000 1.003 255 S CB -0.911 62.292 63.200 0.005 0.000 0.813 255 S HN 0.940 nan 8.310 nan 0.000 0.477 256 D N -0.167 120.237 120.400 0.007 0.000 2.838 256 D HA 0.334 4.972 4.640 -0.003 0.000 0.334 256 D C 0.638 176.944 176.300 0.011 0.000 1.315 256 D CA -0.297 53.707 54.000 0.007 0.000 0.917 256 D CB 0.046 40.851 40.800 0.008 0.000 1.435 256 D HN 0.223 nan 8.370 nan 0.000 0.517 257 I N -2.000 118.577 120.570 0.011 0.000 3.684 257 I HA 0.169 4.337 4.170 -0.003 0.000 0.304 257 I C 1.685 177.816 176.117 0.023 0.000 1.278 257 I CA -0.106 61.204 61.300 0.016 0.000 1.272 257 I CB -0.289 37.719 38.000 0.014 0.000 1.029 257 I HN 0.325 nan 8.210 nan 0.000 0.458 258 R N 0.668 121.180 120.500 0.021 0.000 2.127 258 R HA 0.057 4.395 4.340 -0.003 0.000 0.217 258 R C 0.091 176.407 176.300 0.028 0.000 1.074 258 R CA 0.612 56.725 56.100 0.023 0.000 0.991 258 R CB -0.551 29.760 30.300 0.018 0.000 0.895 258 R HN 0.275 nan 8.270 nan 0.000 0.450 259 D N 2.326 122.742 120.400 0.027 0.000 3.032 259 D HA 0.060 4.698 4.640 -0.003 0.000 0.241 259 D C -0.523 175.803 176.300 0.043 0.000 1.196 259 D CA -0.043 53.977 54.000 0.032 0.000 0.927 259 D CB 0.224 41.040 40.800 0.027 0.000 1.129 259 D HN 0.087 nan 8.370 nan 0.000 0.458 260 L N 0.724 121.976 121.223 0.049 0.000 2.319 260 L HA 0.090 4.428 4.340 -0.003 0.000 0.280 260 L C 0.716 177.635 176.870 0.081 0.000 1.099 260 L CA 0.055 54.934 54.840 0.065 0.000 0.828 260 L CB 0.105 42.202 42.059 0.063 0.000 1.150 260 L HN 0.185 nan 8.230 nan 0.000 0.442 261 E N 2.091 122.350 120.200 0.099 0.000 2.791 261 E HA -0.241 4.107 4.350 -0.003 0.000 0.271 261 E C -0.080 176.587 176.600 0.112 0.000 1.044 261 E CA 0.589 57.065 56.400 0.126 0.000 0.814 261 E CB -1.465 28.340 29.700 0.175 0.000 1.400 261 E HN 0.782 nan 8.360 nan 0.000 0.423 262 A N 0.900 123.765 122.820 0.076 0.000 2.354 262 A HA 0.484 4.802 4.320 -0.003 0.000 0.281 262 A C 0.110 177.730 177.584 0.060 0.000 1.174 262 A CA -0.318 51.759 52.037 0.066 0.000 0.828 262 A CB 0.194 19.223 19.000 0.050 0.000 1.099 262 A HN 0.181 nan 8.150 nan 0.000 0.516 263 I N 2.767 123.380 120.570 0.071 0.000 2.395 263 I HA 0.245 4.413 4.170 -0.003 0.000 0.289 263 I C 1.420 177.569 176.117 0.053 0.000 1.023 263 I CA 0.411 61.749 61.300 0.064 0.000 1.350 263 I CB 1.409 39.457 38.000 0.081 0.000 1.409 263 I HN 0.774 nan 8.210 nan 0.000 0.507 264 T N 1.959 116.544 114.554 0.052 0.000 2.754 264 T HA 0.143 4.491 4.350 -0.003 0.000 0.286 264 T C 0.944 175.695 174.700 0.084 0.000 0.997 264 T CA -0.102 62.043 62.100 0.075 0.000 0.982 264 T CB 0.319 69.231 68.868 0.073 0.000 1.027 264 T HN 0.465 nan 8.240 nan 0.000 0.529 265 F N 0.907 120.851 119.950 -0.010 0.000 2.293 265 F HA 0.191 4.716 4.527 -0.003 0.000 0.300 265 F C 2.141 177.904 175.800 -0.061 0.000 1.086 265 F CA 0.931 58.913 58.000 -0.030 0.000 1.375 265 F CB -0.260 38.720 39.000 -0.034 0.000 1.045 265 F HN 0.509 nan 8.300 nan 0.000 0.516 266 K N 0.343 120.784 120.400 0.069 0.000 2.505 266 K HA -0.022 4.296 4.320 -0.003 0.000 0.192 266 K C 0.315 176.843 176.600 -0.121 0.000 1.025 266 K CA 0.498 56.733 56.287 -0.087 0.000 1.086 266 K CB -0.241 32.281 32.500 0.037 0.000 0.840 266 K HN 0.156 nan 8.250 nan 0.000 0.514 267 N N 0.714 119.362 118.700 -0.086 0.000 2.780 267 N HA -0.158 4.580 4.740 -0.003 0.000 0.248 267 N C -1.334 174.211 175.510 0.058 0.000 1.102 267 N CA 0.503 53.526 53.050 -0.045 0.000 0.697 267 N CB -1.162 37.257 38.487 -0.113 0.000 1.028 267 N HN 0.141 nan 8.380 nan 0.000 0.554 268 L N -0.266 121.017 121.223 0.100 0.000 2.331 268 L HA 0.623 4.961 4.340 -0.003 0.000 0.275 268 L C 0.314 177.249 176.870 0.109 0.000 1.022 268 L CA -1.178 53.747 54.840 0.142 0.000 0.812 268 L CB 1.712 43.789 42.059 0.030 0.000 1.257 268 L HN -0.187 nan 8.230 nan 0.000 0.435 269 V N 2.770 122.795 119.914 0.185 0.000 2.394 269 V HA 0.415 4.533 4.120 -0.003 0.000 0.282 269 V C 0.224 176.388 176.094 0.116 0.000 1.031 269 V CA -0.753 61.558 62.300 0.018 0.000 0.881 269 V CB 1.226 32.799 31.823 -0.418 0.000 0.982 269 V HN 0.695 nan 8.190 nan 0.000 0.451 270 R N 2.680 123.212 120.500 0.054 0.000 2.528 270 R HA 0.535 4.873 4.340 -0.003 0.000 0.271 270 R C 1.158 177.516 176.300 0.096 0.000 1.056 270 R CA 0.070 56.204 56.100 0.056 0.000 1.117 270 R CB 0.828 31.139 30.300 0.017 0.000 1.085 270 R HN 1.080 nan 8.270 nan 0.000 0.530 271 G N 1.296 110.154 108.800 0.098 0.000 2.225 271 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.267 271 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.267 271 G C -0.453 174.548 174.900 0.168 0.000 1.024 271 G CA 0.885 46.047 45.100 0.104 0.000 0.784 271 G HN 0.752 nan 8.290 nan 0.000 0.507 272 H N -0.253 118.849 119.070 0.053 0.000 2.667 272 H HA 0.692 5.247 4.556 -0.003 0.000 0.353 272 H C 0.170 175.533 175.328 0.058 0.000 1.072 272 H CA 0.227 56.264 56.048 -0.018 0.000 1.214 272 H CB 1.274 30.917 29.762 -0.199 0.000 1.600 272 H HN 0.579 nan 8.280 nan 0.000 0.527 273 A N 4.459 127.079 122.820 -0.334 0.000 2.401 273 A HA 0.424 4.742 4.320 -0.003 0.000 0.259 273 A C -1.241 176.148 177.584 -0.325 0.000 1.103 273 A CA -0.032 51.898 52.037 -0.177 0.000 0.789 273 A CB -0.192 18.728 19.000 -0.133 0.000 1.035 273 A HN 0.644 nan 8.150 nan 0.000 0.491 274 Y N 0.546 120.793 120.300 -0.088 0.000 2.524 274 Y HA 0.457 5.005 4.550 -0.004 0.000 0.344 274 Y C 0.636 176.492 175.900 -0.073 0.000 1.012 274 Y CA -0.340 57.716 58.100 -0.073 0.000 1.068 274 Y CB 2.296 40.766 38.460 0.017 0.000 1.249 274 Y HN 0.614 nan 8.280 nan 0.000 0.468 275 S N 1.338 117.078 115.700 0.066 0.000 2.525 275 S HA 0.459 4.927 4.470 -0.003 0.000 0.278 275 S C -0.686 173.883 174.600 -0.051 0.000 1.234 275 S CA -0.768 57.451 58.200 0.031 0.000 1.058 275 S CB 1.036 64.234 63.200 -0.004 0.000 0.983 275 S HN 0.343 nan 8.310 nan 0.000 0.495 276 V N 3.557 123.434 119.914 -0.060 0.000 2.406 276 V HA 0.275 4.393 4.120 -0.003 0.000 0.272 276 V C 1.303 177.284 176.094 -0.188 0.000 1.043 276 V CA -0.114 62.078 62.300 -0.179 0.000 0.915 276 V CB 0.952 32.673 31.823 -0.170 0.000 0.988 276 V HN 1.147 nan 8.190 nan 0.000 0.466 277 T N -0.426 113.969 114.554 -0.264 0.000 3.010 277 T HA 0.281 4.629 4.350 -0.003 0.000 0.257 277 T C 0.127 174.674 174.700 -0.254 0.000 1.020 277 T CA 0.006 61.963 62.100 -0.238 0.000 0.938 277 T CB 0.333 69.056 68.868 -0.241 0.000 1.049 277 T HN 0.574 nan 8.240 nan 0.000 0.522 278 D N -0.362 119.853 120.400 -0.309 0.000 2.798 278 D HA 0.585 5.223 4.640 -0.003 0.000 0.265 278 D C -2.056 174.132 176.300 -0.186 0.000 1.223 278 D CA -0.222 53.638 54.000 -0.232 0.000 0.743 278 D CB 1.477 42.140 40.800 -0.227 0.000 1.276 278 D HN 0.349 nan 8.370 nan 0.000 0.421 279 A N 1.844 124.643 122.820 -0.036 0.000 2.466 279 A HA 0.675 4.993 4.320 -0.003 0.000 0.284 279 A C -1.123 176.540 177.584 0.132 0.000 1.049 279 A CA -0.725 51.330 52.037 0.029 0.000 0.760 279 A CB 1.254 20.060 19.000 -0.323 0.000 1.274 279 A HN 0.224 nan 8.150 nan 0.000 0.412 280 K N 1.117 121.682 120.400 0.275 0.000 2.480 280 K HA 0.672 4.990 4.320 -0.003 0.000 0.258 280 K C -1.189 175.393 176.600 -0.031 0.000 0.990 280 K CA -0.618 55.716 56.287 0.079 0.000 0.857 280 K CB 2.050 34.545 32.500 -0.007 0.000 1.384 280 K HN 0.741 nan 8.250 nan 0.000 0.446 281 Q N 0.325 120.068 119.800 -0.095 0.000 2.309 281 Q HA 0.604 4.942 4.340 -0.003 0.000 0.264 281 Q C -0.471 175.400 176.000 -0.215 0.000 1.008 281 Q CA -0.942 54.761 55.803 -0.167 0.000 0.853 281 Q CB 2.149 30.826 28.738 -0.103 0.000 1.314 281 Q HN 0.446 nan 8.270 nan 0.000 0.448 282 V N -2.080 117.673 119.914 -0.268 0.000 3.040 282 V HA 0.755 4.873 4.120 -0.003 0.000 0.312 282 V C -0.524 175.515 176.094 -0.092 0.000 1.115 282 V CA -0.829 61.346 62.300 -0.207 0.000 0.998 282 V CB 2.292 33.923 31.823 -0.320 0.000 1.042 282 V HN 0.699 nan 8.190 nan 0.000 0.433 283 T N 3.556 118.106 114.554 -0.006 0.000 2.747 283 T HA 0.394 4.741 4.350 -0.003 0.000 0.301 283 T C -0.966 173.817 174.700 0.138 0.000 0.952 283 T CA 0.351 62.481 62.100 0.050 0.000 0.983 283 T CB -0.339 68.550 68.868 0.035 0.000 0.930 283 T HN 0.757 nan 8.240 nan 0.000 0.494 284 Y N 3.295 123.624 120.300 0.048 0.000 2.356 284 Y HA 0.269 4.817 4.550 -0.004 0.000 0.334 284 Y C 0.721 176.662 175.900 0.068 0.000 0.958 284 Y CA -0.763 57.406 58.100 0.115 0.000 1.196 284 Y CB 0.535 39.141 38.460 0.242 0.000 1.137 284 Y HN 0.723 nan 8.280 nan 0.000 0.485 285 Q N 4.902 124.496 119.800 -0.343 0.000 2.435 285 Q HA -0.279 4.059 4.340 -0.003 0.000 0.312 285 Q C 1.047 177.002 176.000 -0.075 0.000 1.333 285 Q CA 1.126 56.765 55.803 -0.273 0.000 0.883 285 Q CB -1.549 26.939 28.738 -0.416 0.000 1.170 285 Q HN 1.329 nan 8.270 nan 0.000 0.443 286 G N -0.618 108.164 108.800 -0.030 0.000 2.234 286 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.235 286 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.235 286 G C -0.096 174.819 174.900 0.025 0.000 0.997 286 G CA 0.366 45.466 45.100 0.000 0.000 0.623 286 G HN 0.568 nan 8.290 nan 0.000 0.514 287 Q N -0.275 119.559 119.800 0.056 0.000 2.359 287 Q HA 0.742 5.080 4.340 -0.003 0.000 0.274 287 Q C -0.411 175.627 176.000 0.064 0.000 1.074 287 Q CA -1.157 54.678 55.803 0.054 0.000 0.810 287 Q CB 1.900 30.672 28.738 0.057 0.000 1.342 287 Q HN 0.282 nan 8.270 nan 0.000 0.427 288 R N 0.911 121.420 120.500 0.015 0.000 2.590 288 R HA 0.361 4.699 4.340 -0.003 0.000 0.274 288 R C -0.662 175.604 176.300 -0.057 0.000 1.061 288 R CA -0.104 55.981 56.100 -0.024 0.000 1.081 288 R CB 0.949 31.219 30.300 -0.051 0.000 0.984 288 R HN 0.441 nan 8.270 nan 0.000 0.448 289 V N 3.136 122.975 119.914 -0.124 0.000 2.604 289 V HA 0.178 4.296 4.120 -0.003 0.000 0.305 289 V C -0.151 175.744 176.094 -0.330 0.000 1.043 289 V CA -0.915 61.262 62.300 -0.205 0.000 0.888 289 V CB 1.953 33.636 31.823 -0.233 0.000 0.995 289 V HN 0.795 nan 8.190 nan 0.000 0.429 290 N N 4.637 123.113 118.700 -0.373 0.000 2.430 290 N HA 0.496 5.234 4.740 -0.003 0.000 0.265 290 N C -0.967 174.316 175.510 -0.379 0.000 1.100 290 N CA -0.336 52.378 53.050 -0.559 0.000 0.961 290 N CB 0.767 38.574 38.487 -1.134 0.000 1.075 290 N HN 0.488 nan 8.380 nan 0.000 0.478 291 L N 2.658 123.749 121.223 -0.219 0.000 2.322 291 L HA 0.651 4.989 4.340 -0.003 0.000 0.269 291 L C -0.364 176.679 176.870 0.288 0.000 1.012 291 L CA -0.979 53.825 54.840 -0.061 0.000 0.815 291 L CB 1.807 43.702 42.059 -0.274 0.000 1.295 291 L HN 0.476 nan 8.230 nan 0.000 0.438 292 I N 1.256 122.006 120.570 0.299 0.000 2.686 292 I HA 0.452 4.620 4.170 -0.003 0.000 0.295 292 I C -0.960 175.097 176.117 -0.100 0.000 1.114 292 I CA -0.535 60.810 61.300 0.075 0.000 1.038 292 I CB 2.370 40.255 38.000 -0.192 0.000 1.238 292 I HN 0.617 nan 8.210 nan 0.000 0.420 293 R N 8.267 128.460 120.500 -0.512 0.000 2.494 293 R HA 0.743 5.081 4.340 -0.003 0.000 0.305 293 R C -1.175 174.728 176.300 -0.662 0.000 0.959 293 R CA -0.661 54.896 56.100 -0.905 0.000 0.864 293 R CB 1.572 30.889 30.300 -1.638 0.000 1.159 293 R HN 0.796 nan 8.270 nan 0.000 0.446 294 M N 1.776 120.935 119.600 -0.735 0.000 2.667 294 M HA 0.586 5.064 4.480 -0.003 0.000 0.286 294 M C -1.470 174.468 176.300 -0.604 0.000 1.270 294 M CA -1.075 53.867 55.300 -0.596 0.000 0.826 294 M CB 2.607 34.877 32.600 -0.550 0.000 1.743 294 M HN 0.516 nan 8.290 nan 0.000 0.460 295 R N 1.642 121.991 120.500 -0.253 0.000 2.574 295 R HA 0.380 4.718 4.340 -0.003 0.000 0.288 295 R C -1.628 174.705 176.300 0.056 0.000 1.004 295 R CA -0.581 55.457 56.100 -0.103 0.000 0.895 295 R CB 1.531 31.772 30.300 -0.099 0.000 1.191 295 R HN 0.919 nan 8.270 nan 0.000 0.444 296 N N 5.370 124.149 118.700 0.131 0.000 2.430 296 N HA 0.118 4.856 4.740 -0.003 0.000 0.265 296 N C -1.773 173.701 175.510 -0.060 0.000 1.100 296 N CA -1.924 51.053 53.050 -0.122 0.000 0.961 296 N CB 1.427 39.949 38.487 0.057 0.000 1.075 296 N HN 0.452 nan 8.380 nan 0.000 0.478 297 P HA -0.064 nan 4.420 nan 0.000 0.231 297 P C 0.850 178.240 177.300 0.151 0.000 1.158 297 P CA 0.685 63.761 63.100 -0.041 0.000 0.763 297 P CB 0.036 31.657 31.700 -0.131 0.000 0.805 298 W N 0.610 121.930 121.300 0.034 0.000 2.519 298 W HA 0.187 4.845 4.660 -0.003 0.000 0.266 298 W C 1.855 178.364 176.519 -0.017 0.000 1.253 298 W CA 1.381 58.733 57.345 0.012 0.000 1.274 298 W CB -1.438 28.034 29.460 0.020 0.000 1.114 298 W HN 0.215 nan 8.180 nan 0.000 0.596 299 G N 0.749 109.683 108.800 0.223 0.000 2.159 299 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.256 299 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.256 299 G C 0.127 175.127 174.900 0.166 0.000 0.977 299 G CA 0.547 45.723 45.100 0.128 0.000 0.652 299 G HN 0.413 nan 8.290 nan 0.000 0.531 300 E N -2.530 117.824 120.200 0.255 0.000 2.439 300 E HA 0.618 4.966 4.350 -0.003 0.000 0.279 300 E C -0.248 176.552 176.600 0.333 0.000 1.077 300 E CA -0.824 55.721 56.400 0.243 0.000 0.849 300 E CB 1.445 31.250 29.700 0.174 0.000 1.408 300 E HN 1.354 nan 8.360 nan 0.000 0.457 301 V N 0.237 120.311 119.914 0.267 0.000 4.139 301 V HA -0.184 3.934 4.120 -0.003 0.000 0.423 301 V C -0.874 175.368 176.094 0.247 0.000 0.673 301 V CA 1.460 63.917 62.300 0.262 0.000 1.778 301 V CB -1.712 30.367 31.823 0.426 0.000 2.178 301 V HN 0.715 nan 8.190 nan 0.000 0.486 302 E N 3.764 124.056 120.200 0.155 0.000 2.249 302 E HA 0.407 4.755 4.350 -0.003 0.000 0.263 302 E C 0.123 176.593 176.600 -0.216 0.000 0.950 302 E CA -0.888 55.529 56.400 0.028 0.000 0.827 302 E CB 1.698 31.507 29.700 0.182 0.000 1.220 302 E HN 0.687 nan 8.360 nan 0.000 0.411 303 W N 2.171 122.855 121.300 -1.025 0.000 2.257 303 W HA -0.009 4.649 4.660 -0.003 0.000 0.337 303 W C -0.452 175.878 176.519 -0.315 0.000 1.321 303 W CA 0.090 57.021 57.345 -0.691 0.000 1.267 303 W CB 0.552 29.426 29.460 -0.977 0.000 1.187 303 W HN 0.350 nan 8.180 nan 0.000 0.565 304 K N 5.033 125.010 120.400 -0.704 0.000 2.699 304 K HA 0.242 4.560 4.320 -0.003 0.000 0.210 304 K C 0.637 176.659 176.600 -0.962 0.000 1.076 304 K CA -0.079 55.812 56.287 -0.661 0.000 1.109 304 K CB 0.703 32.941 32.500 -0.438 0.000 0.862 304 K HN 0.591 nan 8.250 nan 0.000 0.470 305 G N 1.390 109.071 108.800 -1.865 0.000 2.828 305 G HA2 0.413 4.371 3.960 -0.003 0.000 0.244 305 G HA3 0.413 4.371 3.960 -0.003 0.000 0.244 305 G C -2.791 171.921 174.900 -0.313 0.000 1.365 305 G CA -1.498 42.862 45.100 -1.232 0.000 1.041 305 G HN -0.127 nan 8.290 nan 0.000 0.560 306 P HA 0.062 nan 4.420 nan 0.000 0.265 306 P C -0.766 176.640 177.300 0.177 0.000 1.193 306 P CA 0.664 63.701 63.100 -0.104 0.000 0.765 306 P CB 0.160 31.777 31.700 -0.139 0.000 0.823 307 W N -0.157 121.202 121.300 0.098 0.000 1.619 307 W HA -0.252 4.407 4.660 -0.001 0.000 0.250 307 W C 0.620 177.575 176.519 0.727 0.000 1.014 307 W CA 0.617 58.041 57.345 0.131 0.000 0.427 307 W CB -2.469 27.067 29.460 0.126 0.000 2.027 307 W HN 0.361 nan 8.180 nan 0.000 1.216 308 S N 0.682 116.787 115.700 0.676 0.000 2.589 308 S HA 0.174 4.642 4.470 -0.003 0.000 0.265 308 S C 1.066 176.029 174.600 0.604 0.000 1.342 308 S CA 0.311 58.874 58.200 0.605 0.000 1.005 308 S CB 1.120 64.436 63.200 0.194 0.000 0.909 308 S HN 0.082 nan 8.310 nan 0.000 0.555 309 D N 1.321 121.977 120.400 0.427 0.000 2.157 309 D HA -0.143 4.495 4.640 -0.003 0.000 0.191 309 D C 0.891 177.298 176.300 0.177 0.000 1.004 309 D CA 1.662 55.815 54.000 0.254 0.000 0.854 309 D CB -0.369 40.537 40.800 0.177 0.000 0.936 309 D HN 0.640 nan 8.370 nan 0.000 0.446 310 N N -0.056 118.728 118.700 0.140 0.000 2.279 310 N HA 0.033 4.771 4.740 -0.003 0.000 0.226 310 N C -0.090 175.441 175.510 0.034 0.000 1.126 310 N CA -0.013 53.083 53.050 0.076 0.000 0.846 310 N CB 0.762 39.252 38.487 0.006 0.000 1.050 310 N HN -0.052 nan 8.380 nan 0.000 0.502 311 S N -0.547 115.241 115.700 0.146 0.000 2.593 311 S HA 0.171 4.639 4.470 -0.003 0.000 0.269 311 S C 1.267 175.922 174.600 0.092 0.000 1.334 311 S CA -0.374 57.831 58.200 0.007 0.000 1.015 311 S CB 0.828 64.042 63.200 0.022 0.000 0.912 311 S HN 0.257 nan 8.310 nan 0.000 0.541 312 Y N 1.230 121.519 120.300 -0.018 0.000 2.263 312 Y HA -0.093 4.455 4.550 -0.004 0.000 0.292 312 Y C 2.283 178.136 175.900 -0.079 0.000 1.130 312 Y CA 0.744 58.833 58.100 -0.018 0.000 1.179 312 Y CB -0.092 38.344 38.460 -0.038 0.000 0.998 312 Y HN 0.650 nan 8.280 nan 0.000 0.532 313 E N -0.259 119.849 120.200 -0.153 0.000 2.208 313 E HA -0.273 4.075 4.350 -0.003 0.000 0.202 313 E C 1.303 177.688 176.600 -0.358 0.000 1.014 313 E CA 1.843 57.948 56.400 -0.492 0.000 0.819 313 E CB -0.564 28.148 29.700 -1.646 0.000 0.735 313 E HN 0.545 nan 8.360 nan 0.000 0.469 314 W N 0.659 121.931 121.300 -0.046 0.000 2.632 314 W HA -0.050 4.607 4.660 -0.005 0.000 0.248 314 W C 1.579 178.170 176.519 0.120 0.000 1.259 314 W CA 0.234 57.660 57.345 0.135 0.000 1.288 314 W CB -0.041 29.511 29.460 0.153 0.000 1.136 314 W HN 0.074 nan 8.180 nan 0.000 0.640 315 N N 0.067 118.913 118.700 0.243 0.000 2.395 315 N HA -0.055 4.683 4.740 -0.003 0.000 0.175 315 N C 1.283 176.837 175.510 0.074 0.000 1.029 315 N CA 0.790 53.932 53.050 0.152 0.000 0.897 315 N CB -0.200 38.345 38.487 0.096 0.000 0.991 315 N HN 0.094 nan 8.380 nan 0.000 0.441 316 K N 1.410 121.828 120.400 0.029 0.000 2.476 316 K HA 0.122 4.440 4.320 -0.003 0.000 0.196 316 K C 0.667 177.245 176.600 -0.037 0.000 1.025 316 K CA -0.035 56.184 56.287 -0.114 0.000 1.138 316 K CB -0.115 32.138 32.500 -0.412 0.000 0.860 316 K HN 0.133 nan 8.250 nan 0.000 0.515 317 V N -1.507 118.485 119.914 0.129 0.000 3.166 317 V HA 0.421 4.539 4.120 -0.003 0.000 0.317 317 V C -0.622 175.560 176.094 0.147 0.000 1.136 317 V CA -1.526 60.881 62.300 0.178 0.000 1.035 317 V CB 1.604 33.612 31.823 0.308 0.000 1.110 317 V HN 0.158 nan 8.190 nan 0.000 0.450 318 D N 0.350 120.829 120.400 0.132 0.000 2.345 318 D HA 0.395 5.033 4.640 -0.003 0.000 0.247 318 D C -2.014 174.383 176.300 0.162 0.000 1.108 318 D CA -1.696 52.380 54.000 0.126 0.000 0.894 318 D CB 1.178 42.049 40.800 0.118 0.000 1.203 318 D HN 0.303 nan 8.370 nan 0.000 0.430 319 P HA -0.258 nan 4.420 nan 0.000 0.217 319 P C 1.082 178.507 177.300 0.208 0.000 1.158 319 P CA 1.392 64.585 63.100 0.155 0.000 0.887 319 P CB -0.190 31.579 31.700 0.116 0.000 0.792 320 Y N 0.973 121.306 120.300 0.054 0.000 2.053 320 Y HA -0.300 4.245 4.550 -0.008 0.000 0.277 320 Y C 2.244 178.176 175.900 0.052 0.000 1.159 320 Y CA 1.522 59.648 58.100 0.043 0.000 1.125 320 Y CB -0.271 38.208 38.460 0.033 0.000 0.969 320 Y HN 0.015 nan 8.280 nan 0.000 0.492 321 E N -0.059 120.147 120.200 0.010 0.000 2.110 321 E HA -0.250 4.098 4.350 -0.003 0.000 0.193 321 E C 2.289 178.927 176.600 0.063 0.000 0.988 321 E CA 0.868 57.214 56.400 -0.090 0.000 0.804 321 E CB -0.244 29.438 29.700 -0.029 0.000 0.745 321 E HN 0.435 nan 8.360 nan 0.000 0.458 322 R N 1.297 121.902 120.500 0.174 0.000 2.062 322 R HA -0.164 4.174 4.340 -0.003 0.000 0.231 322 R C 1.900 178.203 176.300 0.006 0.000 1.136 322 R CA 1.571 57.788 56.100 0.194 0.000 0.948 322 R CB 0.021 30.467 30.300 0.243 0.000 0.845 322 R HN 0.179 nan 8.270 nan 0.000 0.430 323 E N -0.282 119.952 120.200 0.057 0.000 2.150 323 E HA -0.216 4.132 4.350 -0.003 0.000 0.193 323 E C 1.929 178.547 176.600 0.030 0.000 0.985 323 E CA 0.907 57.332 56.400 0.042 0.000 0.814 323 E CB 0.059 29.817 29.700 0.097 0.000 0.752 323 E HN 0.245 nan 8.360 nan 0.000 0.466 324 Q N 0.122 119.937 119.800 0.024 0.000 2.331 324 Q HA 0.042 4.380 4.340 -0.003 0.000 0.203 324 Q C 1.527 177.520 176.000 -0.013 0.000 0.944 324 Q CA 0.798 56.600 55.803 -0.002 0.000 0.892 324 Q CB 0.438 29.106 28.738 -0.117 0.000 0.983 324 Q HN 0.248 nan 8.270 nan 0.000 0.482 325 L N -1.396 119.790 121.223 -0.062 0.000 2.600 325 L HA 0.319 4.657 4.340 -0.003 0.000 0.213 325 L C 0.986 177.811 176.870 -0.076 0.000 1.045 325 L CA -0.285 54.525 54.840 -0.050 0.000 0.863 325 L CB 0.113 42.001 42.059 -0.285 0.000 1.189 325 L HN -0.080 nan 8.230 nan 0.000 0.484 326 R N 1.441 121.653 120.500 -0.480 0.000 2.438 326 R HA 0.382 4.720 4.340 -0.003 0.000 0.287 326 R C -1.365 174.795 176.300 -0.233 0.000 1.077 326 R CA 0.057 55.745 56.100 -0.686 0.000 1.034 326 R CB 1.044 30.538 30.300 -1.344 0.000 0.993 326 R HN -0.117 nan 8.270 nan 0.000 0.459 327 V N 5.571 125.427 119.914 -0.096 0.000 2.488 327 V HA 0.189 4.307 4.120 -0.003 0.000 0.293 327 V C -0.537 175.562 176.094 0.008 0.000 1.027 327 V CA -0.794 61.499 62.300 -0.011 0.000 0.862 327 V CB 1.741 33.598 31.823 0.057 0.000 1.008 327 V HN 0.766 nan 8.190 nan 0.000 0.428 328 K N 5.770 126.165 120.400 -0.009 0.000 2.150 328 K HA 0.572 4.890 4.320 -0.003 0.000 0.261 328 K C -0.558 176.067 176.600 0.041 0.000 1.127 328 K CA 0.058 56.357 56.287 0.020 0.000 0.989 328 K CB 0.521 33.024 32.500 0.006 0.000 1.475 328 K HN 0.630 nan 8.250 nan 0.000 0.391 329 M N 1.579 121.219 119.600 0.066 0.000 2.365 329 M HA 0.117 4.595 4.480 -0.003 0.000 0.288 329 M C -1.451 174.903 176.300 0.090 0.000 1.152 329 M CA -0.697 54.642 55.300 0.066 0.000 0.948 329 M CB 2.103 34.737 32.600 0.056 0.000 1.729 329 M HN 0.126 nan 8.290 nan 0.000 0.487 330 E N 2.804 123.052 120.200 0.080 0.000 1.814 330 E HA 0.131 4.479 4.350 -0.003 0.000 0.264 330 E C -0.565 176.094 176.600 0.099 0.000 1.179 330 E CA 0.390 56.848 56.400 0.097 0.000 0.972 330 E CB 0.113 29.858 29.700 0.075 0.000 1.077 330 E HN 0.568 nan 8.360 nan 0.000 0.417 331 D N 1.915 122.386 120.400 0.120 0.000 2.520 331 D HA 0.177 4.815 4.640 -0.003 0.000 0.223 331 D C 1.221 177.600 176.300 0.131 0.000 1.186 331 D CA 0.262 54.324 54.000 0.102 0.000 0.821 331 D CB 0.107 40.951 40.800 0.074 0.000 1.072 331 D HN 0.411 nan 8.370 nan 0.000 0.518 332 G N 0.491 109.414 108.800 0.204 0.000 2.199 332 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.254 332 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.254 332 G C 0.038 175.122 174.900 0.307 0.000 0.982 332 G CA 0.291 45.557 45.100 0.276 0.000 0.632 332 G HN 0.575 nan 8.290 nan 0.000 0.529 333 E N -0.013 120.303 120.200 0.195 0.000 2.204 333 E HA 0.703 5.051 4.350 -0.003 0.000 0.276 333 E C -0.089 176.616 176.600 0.175 0.000 0.974 333 E CA -1.025 55.385 56.400 0.017 0.000 0.815 333 E CB 0.641 30.297 29.700 -0.073 0.000 1.119 333 E HN 0.703 nan 8.360 nan 0.000 0.393 334 F N 0.494 120.466 119.950 0.038 0.000 2.741 334 F HA 0.578 5.104 4.527 -0.003 0.000 0.311 334 F C -1.830 174.002 175.800 0.054 0.000 1.149 334 F CA -1.374 56.723 58.000 0.161 0.000 0.930 334 F CB 0.574 39.778 39.000 0.340 0.000 1.312 334 F HN 0.326 nan 8.300 nan 0.000 0.450 335 W N 1.899 123.552 121.300 0.587 0.000 2.509 335 W HA 0.845 5.502 4.660 -0.005 0.000 0.351 335 W C -0.564 176.271 176.519 0.528 0.000 1.107 335 W CA -0.684 56.926 57.345 0.442 0.000 1.264 335 W CB 1.851 31.638 29.460 0.545 0.000 1.312 335 W HN 0.432 nan 8.180 nan 0.000 0.608 336 M N 1.446 121.363 119.600 0.529 0.000 2.569 336 M HA 0.263 4.741 4.480 -0.003 0.000 0.279 336 M C -0.205 176.215 176.300 0.200 0.000 1.253 336 M CA -0.940 54.556 55.300 0.328 0.000 0.867 336 M CB 2.309 34.905 32.600 -0.008 0.000 1.727 336 M HN 0.423 nan 8.290 nan 0.000 0.467 337 S N 0.163 115.983 115.700 0.199 0.000 2.603 337 S HA 0.284 4.752 4.470 -0.003 0.000 0.268 337 S C 0.550 175.227 174.600 0.129 0.000 1.317 337 S CA -0.479 57.734 58.200 0.022 0.000 1.012 337 S CB 0.693 63.956 63.200 0.106 0.000 0.926 337 S HN 0.678 nan 8.310 nan 0.000 0.539 338 F N 1.829 121.731 119.950 -0.080 0.000 2.216 338 F HA 0.005 4.532 4.527 -0.001 0.000 0.300 338 F C 2.552 178.414 175.800 0.103 0.000 1.085 338 F CA 1.450 59.453 58.000 0.004 0.000 1.326 338 F CB -0.323 38.576 39.000 -0.167 0.000 1.027 338 F HN 0.785 nan 8.300 nan 0.000 0.497 339 R N 0.320 120.848 120.500 0.047 0.000 2.080 339 R HA -0.179 4.159 4.340 -0.003 0.000 0.236 339 R C 1.821 178.110 176.300 -0.020 0.000 1.137 339 R CA 2.213 58.306 56.100 -0.012 0.000 0.943 339 R CB -0.602 29.720 30.300 0.036 0.000 0.846 339 R HN 0.184 nan 8.270 nan 0.000 0.431 340 D N -0.186 120.246 120.400 0.053 0.000 2.178 340 D HA -0.160 4.478 4.640 -0.003 0.000 0.202 340 D C 1.550 177.829 176.300 -0.035 0.000 0.974 340 D CA 0.918 54.947 54.000 0.049 0.000 0.841 340 D CB -0.337 40.550 40.800 0.146 0.000 0.953 340 D HN 0.241 nan 8.370 nan 0.000 0.478 341 F N 2.018 121.870 119.950 -0.164 0.000 2.069 341 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 341 F C 2.131 177.855 175.800 -0.125 0.000 1.113 341 F CA 1.402 59.319 58.000 -0.139 0.000 1.214 341 F CB -0.285 38.602 39.000 -0.187 0.000 0.978 341 F HN -0.046 nan 8.300 nan 0.000 0.474 342 I N -1.151 119.212 120.570 -0.346 0.000 2.830 342 I HA -0.098 4.070 4.170 -0.003 0.000 0.263 342 I C 2.446 178.413 176.117 -0.249 0.000 1.230 342 I CA 1.205 62.265 61.300 -0.400 0.000 1.480 342 I CB -0.738 37.048 38.000 -0.357 0.000 1.095 342 I HN 0.201 nan 8.210 nan 0.000 0.455 343 R N 1.174 121.569 120.500 -0.176 0.000 2.066 343 R HA -0.060 4.278 4.340 -0.003 0.000 0.224 343 R C 2.181 178.404 176.300 -0.129 0.000 1.122 343 R CA 1.041 57.076 56.100 -0.108 0.000 0.974 343 R CB 0.061 30.334 30.300 -0.045 0.000 0.871 343 R HN 0.335 nan 8.270 nan 0.000 0.435 344 E N 0.023 120.123 120.200 -0.166 0.000 2.046 344 E HA -0.067 4.281 4.350 -0.003 0.000 0.190 344 E C 0.197 176.543 176.600 -0.423 0.000 0.982 344 E CA 0.770 57.021 56.400 -0.249 0.000 0.800 344 E CB -0.085 29.443 29.700 -0.287 0.000 0.756 344 E HN 0.132 nan 8.360 nan 0.000 0.449 345 F N 0.784 120.472 119.950 -0.437 0.000 2.371 345 F HA 0.056 4.581 4.527 -0.002 0.000 0.329 345 F C 1.898 177.511 175.800 -0.312 0.000 1.107 345 F CA 0.220 57.958 58.000 -0.437 0.000 1.137 345 F CB 1.270 39.810 39.000 -0.768 0.000 1.214 345 F HN -0.141 nan 8.300 nan 0.000 0.536 346 T N -2.315 112.239 114.554 0.001 0.000 2.969 346 T HA 0.211 4.559 4.350 -0.003 0.000 0.250 346 T C 0.206 174.983 174.700 0.128 0.000 1.021 346 T CA -0.124 61.996 62.100 0.034 0.000 1.003 346 T CB 0.158 69.045 68.868 0.032 0.000 1.040 346 T HN 0.444 nan 8.240 nan 0.000 0.492 347 K N 0.225 120.731 120.400 0.178 0.000 2.498 347 K HA 0.641 4.959 4.320 -0.003 0.000 0.254 347 K C -2.361 174.409 176.600 0.283 0.000 0.933 347 K CA -1.134 55.315 56.287 0.271 0.000 0.806 347 K CB 2.366 35.013 32.500 0.245 0.000 1.301 347 K HN 0.147 nan 8.250 nan 0.000 0.432 348 L N 2.528 123.973 121.223 0.370 0.000 2.409 348 L HA 0.476 4.814 4.340 -0.003 0.000 0.272 348 L C -1.591 175.540 176.870 0.435 0.000 0.980 348 L CA 0.028 55.098 54.840 0.384 0.000 0.826 348 L CB 1.993 44.305 42.059 0.422 0.000 1.268 348 L HN 0.692 nan 8.230 nan 0.000 0.407 349 E N 5.678 126.105 120.200 0.379 0.000 2.199 349 E HA 0.651 4.999 4.350 -0.003 0.000 0.269 349 E C -1.205 175.648 176.600 0.421 0.000 0.899 349 E CA -0.729 55.909 56.400 0.397 0.000 0.772 349 E CB 2.325 32.219 29.700 0.324 0.000 1.155 349 E HN 0.362 nan 8.360 nan 0.000 0.408 350 I N 1.686 122.461 120.570 0.341 0.000 2.533 350 I HA 0.231 4.399 4.170 -0.003 0.000 0.290 350 I C -0.744 175.448 176.117 0.126 0.000 1.056 350 I CA -1.006 60.412 61.300 0.197 0.000 1.057 350 I CB 1.323 39.444 38.000 0.202 0.000 1.240 350 I HN 0.615 nan 8.210 nan 0.000 0.423 351 C N 7.338 126.601 119.300 -0.062 0.000 2.301 351 C HA 0.558 5.016 4.460 -0.003 0.000 0.323 351 C C -0.391 174.537 174.990 -0.103 0.000 1.265 351 C CA -0.427 58.558 59.018 -0.055 0.000 1.503 351 C CB -0.296 27.381 27.740 -0.104 0.000 2.195 351 C HN 0.745 nan 8.230 nan 0.000 0.477 352 N N 6.098 124.772 118.700 -0.043 0.000 2.430 352 N HA 0.538 5.276 4.740 -0.003 0.000 0.292 352 N C -0.177 175.304 175.510 -0.048 0.000 1.051 352 N CA -0.384 52.636 53.050 -0.050 0.000 0.917 352 N CB 1.707 40.178 38.487 -0.026 0.000 1.164 352 N HN 0.682 nan 8.380 nan 0.000 0.484 353 L N -0.979 120.212 121.223 -0.053 0.000 2.578 353 L HA 0.610 4.948 4.340 -0.003 0.000 0.259 353 L C 1.033 177.879 176.870 -0.040 0.000 1.082 353 L CA -0.648 54.165 54.840 -0.044 0.000 0.843 353 L CB -1.404 40.633 42.059 -0.035 0.000 1.535 353 L HN 0.389 nan 8.230 nan 0.000 0.510 354 T N 0.000 114.533 114.554 -0.035 0.000 3.816 354 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 354 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 354 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658