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 3cwb_1_B DATA FIRST_RESID 19 DATA SEQUENCE PGAEDLEITK LPNGLIIASL ENFSPASRIG VFIKAGSRYE TTANLGTAHL DATA SEQUENCE LRLASPLTTK GASSFRITRG IEAVGGSLSV YSTREKMTYC VECLRDHVDT DATA SEQUENCE VMEYLLNVTT APEFRPWEVT DLQPQLKVDK AVAFQSPQVG VLENLHAAAY DATA SEQUENCE KTALANPLYC PDYRIGKITS EQLHHFVQNN FTSARMALVG IGVKHSDLKQ DATA SEQUENCE VAEQFLNIRS GAGTSSAKAT YWGGEIREQN GHSLVHAAVV TEGAAVGSAE DATA SEQUENCE ANAFSVLQHV LGAGPLIKRG SSVTSKLYQG VAKATTQPFD ASAFNVNYSD DATA SEQUENCE SGLFGFYTIS QAAHAGEVIR AAMNQLKAAA QGGVTEEDVT KAKNQLKATY DATA SEQUENCE LMSVETAQGL LNEIGSEALL SGTHTAPSVV AQKIDSVTSA DVVNAAKKFV DATA SEQUENCE SGKKSMAASG DLGSTPFLDE 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.032 177.300 -0.447 0.000 1.155 19 P CA 0.000 62.802 63.100 -0.497 0.000 0.800 19 P CB 0.000 31.352 31.700 -0.580 0.000 0.726 20 G N 1.528 110.191 108.800 -0.228 0.000 2.877 20 G HA2 0.066 4.026 3.960 -0.000 0.000 0.211 20 G HA3 0.066 4.026 3.960 -0.000 0.000 0.211 20 G C 0.556 175.432 174.900 -0.040 0.000 1.367 20 G CA 0.614 45.643 45.100 -0.117 0.000 0.807 20 G HN 0.752 nan 8.290 nan 0.000 0.666 21 A N -0.060 122.749 122.820 -0.019 0.000 2.309 21 A HA 0.599 4.919 4.320 -0.000 0.000 0.290 21 A C 0.360 177.967 177.584 0.038 0.000 1.206 21 A CA -0.224 51.823 52.037 0.017 0.000 0.850 21 A CB 0.584 19.589 19.000 0.008 0.000 1.118 21 A HN 0.457 nan 8.150 nan 0.000 0.523 22 E N 0.856 121.098 120.200 0.069 0.000 2.808 22 E HA 0.399 4.749 4.350 -0.000 0.000 0.213 22 E C -1.064 175.555 176.600 0.031 0.000 0.784 22 E CA -0.634 55.812 56.400 0.076 0.000 1.154 22 E CB 0.865 30.641 29.700 0.126 0.000 1.693 22 E HN 0.711 nan 8.360 nan 0.000 0.422 23 D N 0.515 120.922 120.400 0.011 0.000 2.645 23 D HA 0.255 4.895 4.640 -0.000 0.000 0.228 23 D C -1.165 175.095 176.300 -0.067 0.000 1.148 23 D CA -0.614 53.372 54.000 -0.023 0.000 0.860 23 D CB 2.105 42.894 40.800 -0.017 0.000 1.548 23 D HN 0.069 nan 8.370 nan 0.000 0.460 24 L N 2.209 123.369 121.223 -0.105 0.000 2.295 24 L HA 0.290 4.630 4.340 -0.000 0.000 0.288 24 L C 0.163 176.909 176.870 -0.205 0.000 1.079 24 L CA 0.266 54.997 54.840 -0.181 0.000 0.830 24 L CB 0.104 42.006 42.059 -0.262 0.000 1.200 24 L HN 0.235 nan 8.230 nan 0.000 0.438 25 E N 5.077 125.104 120.200 -0.289 0.000 2.322 25 E HA 0.516 4.865 4.350 -0.000 0.000 0.257 25 E C -0.610 175.705 176.600 -0.475 0.000 1.155 25 E CA -0.668 55.505 56.400 -0.378 0.000 0.936 25 E CB 2.047 31.438 29.700 -0.514 0.000 1.130 25 E HN 0.676 nan 8.360 nan 0.000 0.465 26 I N 1.104 121.482 120.570 -0.320 0.000 2.495 26 I HA 0.059 4.229 4.170 -0.000 0.000 0.251 26 I C -1.218 174.952 176.117 0.089 0.000 1.339 26 I CA -0.031 61.201 61.300 -0.114 0.000 1.181 26 I CB 0.554 38.505 38.000 -0.081 0.000 1.539 26 I HN 0.414 nan 8.210 nan 0.000 0.458 27 T N 4.710 119.454 114.554 0.317 0.000 2.816 27 T HA 0.301 4.651 4.350 -0.000 0.000 0.282 27 T C -0.150 174.608 174.700 0.097 0.000 0.993 27 T CA -0.512 61.700 62.100 0.187 0.000 0.994 27 T CB 1.326 70.283 68.868 0.149 0.000 1.025 27 T HN 0.489 nan 8.240 nan 0.000 0.529 28 K N 2.182 122.615 120.400 0.055 0.000 2.756 28 K HA 0.320 4.640 4.320 -0.000 0.000 0.218 28 K C -0.329 176.284 176.600 0.022 0.000 1.057 28 K CA -0.369 55.939 56.287 0.035 0.000 1.056 28 K CB 0.395 32.913 32.500 0.030 0.000 1.235 28 K HN 0.534 nan 8.250 nan 0.000 0.547 29 L N 3.841 125.073 121.223 0.016 0.000 2.477 29 L HA -0.059 4.280 4.340 -0.000 0.000 0.289 29 L C -0.841 176.036 176.870 0.011 0.000 1.279 29 L CA -0.633 54.213 54.840 0.009 0.000 0.825 29 L CB 0.190 42.252 42.059 0.006 0.000 1.085 29 L HN 0.555 nan 8.230 nan 0.000 0.548 30 P HA -0.192 nan 4.420 nan 0.000 0.214 30 P C 0.722 178.027 177.300 0.009 0.000 1.163 30 P CA 1.952 65.057 63.100 0.009 0.000 0.883 30 P CB -0.349 31.355 31.700 0.006 0.000 0.788 31 N N -0.818 117.887 118.700 0.009 0.000 2.585 31 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 31 N C 1.160 176.677 175.510 0.012 0.000 1.102 31 N CA 0.858 53.914 53.050 0.010 0.000 0.920 31 N CB -0.579 37.914 38.487 0.010 0.000 0.963 31 N HN 0.253 nan 8.380 nan 0.000 0.447 32 G N 0.382 109.189 108.800 0.013 0.000 2.134 32 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.209 32 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.209 32 G C -0.346 174.562 174.900 0.014 0.000 0.993 32 G CA -0.141 44.967 45.100 0.014 0.000 0.669 32 G HN 0.323 nan 8.290 nan 0.000 0.519 33 L N 2.319 123.551 121.223 0.015 0.000 2.334 33 L HA 0.599 4.939 4.340 -0.000 0.000 0.286 33 L C 0.761 177.644 176.870 0.021 0.000 1.108 33 L CA -0.716 54.134 54.840 0.017 0.000 0.875 33 L CB 0.016 42.085 42.059 0.017 0.000 1.246 33 L HN 0.201 nan 8.230 nan 0.000 0.439 34 I N 5.912 126.494 120.570 0.021 0.000 2.598 34 I HA 0.071 4.241 4.170 -0.000 0.000 0.284 34 I C -0.011 176.129 176.117 0.039 0.000 1.140 34 I CA 0.436 61.751 61.300 0.026 0.000 1.420 34 I CB 0.278 38.283 38.000 0.009 0.000 1.387 34 I HN 0.473 nan 8.210 nan 0.000 0.553 35 I N 6.509 127.124 120.570 0.075 0.000 2.355 35 I HA 0.473 4.643 4.170 -0.000 0.000 0.288 35 I C 0.058 176.296 176.117 0.202 0.000 0.999 35 I CA -0.426 60.953 61.300 0.132 0.000 1.163 35 I CB 1.556 39.624 38.000 0.114 0.000 1.316 35 I HN 0.589 nan 8.210 nan 0.000 0.454 36 A N 4.881 127.756 122.820 0.093 0.000 2.287 36 A HA 0.721 5.040 4.320 -0.000 0.000 0.317 36 A C -0.262 177.309 177.584 -0.023 0.000 1.220 36 A CA -0.360 51.662 52.037 -0.025 0.000 0.835 36 A CB 1.530 20.480 19.000 -0.085 0.000 1.180 36 A HN 0.645 nan 8.150 nan 0.000 0.500 37 S N 1.424 117.023 115.700 -0.168 0.000 2.776 37 S HA 0.891 5.361 4.470 -0.000 0.000 0.306 37 S C -1.170 173.343 174.600 -0.144 0.000 1.114 37 S CA -0.317 57.828 58.200 -0.091 0.000 0.973 37 S CB 1.176 64.350 63.200 -0.043 0.000 1.250 37 S HN 2.036 nan 8.310 nan 0.000 0.549 38 L N 2.163 123.327 121.223 -0.098 0.000 5.183 38 L HA 0.347 4.687 4.340 -0.000 0.000 0.246 38 L C -1.555 175.273 176.870 -0.071 0.000 1.145 38 L CA 0.011 54.795 54.840 -0.093 0.000 1.115 38 L CB 0.344 42.344 42.059 -0.098 0.000 1.784 38 L HN 0.767 nan 8.230 nan 0.000 0.517 39 E N 3.736 123.889 120.200 -0.077 0.000 2.089 39 E HA 0.469 4.818 4.350 -0.000 0.000 0.284 39 E C 0.350 176.929 176.600 -0.036 0.000 1.023 39 E CA 0.151 56.463 56.400 -0.146 0.000 0.819 39 E CB 0.737 30.277 29.700 -0.267 0.000 1.076 39 E HN 0.559 nan 8.360 nan 0.000 0.396 40 N N 4.754 123.451 118.700 -0.006 0.000 2.204 40 N HA -0.005 4.735 4.740 -0.000 0.000 0.219 40 N C -0.349 175.311 175.510 0.250 0.000 1.151 40 N CA -0.337 52.791 53.050 0.131 0.000 0.867 40 N CB -0.402 38.124 38.487 0.066 0.000 1.043 40 N HN 0.532 nan 8.380 nan 0.000 0.516 41 F N -0.060 119.888 119.950 -0.003 0.000 3.093 41 F HA -0.257 4.270 4.527 -0.000 0.000 0.283 41 F C 0.731 176.532 175.800 0.001 0.000 0.848 41 F CA 0.572 58.571 58.000 -0.001 0.000 1.059 41 F CB -2.301 36.698 39.000 -0.002 0.000 1.191 41 F HN 0.064 nan 8.300 nan 0.000 0.514 42 S N 1.254 117.017 115.700 0.105 0.000 2.576 42 S HA 0.225 4.695 4.470 -0.000 0.000 0.276 42 S C -0.363 174.267 174.600 0.050 0.000 1.339 42 S CA -0.820 57.424 58.200 0.073 0.000 1.039 42 S CB 0.931 64.158 63.200 0.045 0.000 0.902 42 S HN 0.083 nan 8.310 nan 0.000 0.516 43 P HA 0.022 nan 4.420 nan 0.000 0.229 43 P C -0.221 177.094 177.300 0.026 0.000 1.150 43 P CA 0.600 63.723 63.100 0.038 0.000 0.765 43 P CB -0.049 31.674 31.700 0.039 0.000 0.783 44 A N -0.839 121.995 122.820 0.023 0.000 2.449 44 A HA 0.594 4.914 4.320 -0.000 0.000 0.302 44 A C -0.128 177.465 177.584 0.014 0.000 1.048 44 A CA -0.418 51.632 52.037 0.023 0.000 0.708 44 A CB 1.390 20.409 19.000 0.031 0.000 1.274 44 A HN -0.019 nan 8.150 nan 0.000 0.410 45 S N 0.519 116.227 115.700 0.014 0.000 2.713 45 S HA 0.798 5.268 4.470 -0.000 0.000 0.283 45 S C 0.071 174.687 174.600 0.026 0.000 1.161 45 S CA -0.750 57.456 58.200 0.010 0.000 0.999 45 S CB 1.208 64.409 63.200 0.002 0.000 1.039 45 S HN 0.733 nan 8.310 nan 0.000 0.548 46 R N 0.952 121.472 120.500 0.032 0.000 2.921 46 R HA 0.360 4.700 4.340 -0.000 0.000 0.269 46 R C -1.963 174.375 176.300 0.064 0.000 1.696 46 R CA -0.295 55.834 56.100 0.047 0.000 1.161 46 R CB -0.085 30.242 30.300 0.045 0.000 1.337 46 R HN 0.508 nan 8.270 nan 0.000 0.496 47 I N 1.971 122.579 120.570 0.064 0.000 2.499 47 I HA 0.673 4.843 4.170 -0.000 0.000 0.296 47 I C 0.883 177.058 176.117 0.095 0.000 0.992 47 I CA -0.198 61.150 61.300 0.080 0.000 1.297 47 I CB 1.890 39.922 38.000 0.053 0.000 1.410 47 I HN 0.639 nan 8.210 nan 0.000 0.507 48 G N 3.113 111.997 108.800 0.140 0.000 2.684 48 G HA2 0.653 4.613 3.960 -0.000 0.000 0.290 48 G HA3 0.653 4.613 3.960 -0.000 0.000 0.290 48 G C -1.980 173.012 174.900 0.153 0.000 1.425 48 G CA -0.545 44.609 45.100 0.091 0.000 0.822 48 G HN 0.329 nan 8.290 nan 0.000 0.482 49 V N 1.234 121.171 119.914 0.038 0.000 2.340 49 V HA 0.387 4.507 4.120 -0.000 0.000 0.277 49 V C -0.945 175.166 176.094 0.027 0.000 1.017 49 V CA -0.709 61.653 62.300 0.104 0.000 0.820 49 V CB 0.206 32.047 31.823 0.030 0.000 1.028 49 V HN 0.500 nan 8.190 nan 0.000 0.436 50 F N 4.524 124.484 119.950 0.016 0.000 2.389 50 F HA 0.676 5.202 4.527 -0.000 0.000 0.337 50 F C 0.395 176.143 175.800 -0.086 0.000 1.112 50 F CA -0.832 57.169 58.000 0.002 0.000 1.192 50 F CB 0.705 39.714 39.000 0.014 0.000 1.185 50 F HN 0.217 nan 8.300 nan 0.000 0.552 51 I N 1.040 121.622 120.570 0.020 0.000 2.827 51 I HA 0.221 4.391 4.170 -0.000 0.000 0.298 51 I C -0.769 175.275 176.117 -0.122 0.000 1.235 51 I CA -1.134 60.058 61.300 -0.179 0.000 1.021 51 I CB 2.473 40.089 38.000 -0.640 0.000 1.259 51 I HN 0.392 nan 8.210 nan 0.000 0.427 52 K N 4.337 124.666 120.400 -0.118 0.000 2.083 52 K HA 0.563 4.883 4.320 -0.000 0.000 0.246 52 K C -0.278 176.166 176.600 -0.260 0.000 1.160 52 K CA -0.051 56.197 56.287 -0.066 0.000 1.060 52 K CB 0.325 32.824 32.500 -0.002 0.000 1.417 52 K HN 0.640 nan 8.250 nan 0.000 0.329 53 A N 1.318 124.024 122.820 -0.190 0.000 2.507 53 A HA 0.958 5.278 4.320 -0.000 0.000 0.284 53 A C -0.162 177.468 177.584 0.077 0.000 1.281 53 A CA -0.311 51.598 52.037 -0.213 0.000 0.744 53 A CB 1.667 20.731 19.000 0.107 0.000 1.332 53 A HN 0.586 nan 8.150 nan 0.000 0.454 54 G N -1.766 107.237 108.800 0.338 0.000 2.347 54 G HA2 0.444 4.404 3.960 -0.000 0.000 0.477 54 G HA3 0.444 4.404 3.960 -0.000 0.000 0.477 54 G C 0.265 175.437 174.900 0.453 0.000 1.349 54 G CA 0.539 45.863 45.100 0.373 0.000 1.000 54 G HN 2.036 nan 8.290 nan 0.000 0.605 55 S N -0.957 114.882 115.700 0.231 0.000 2.851 55 S HA 0.085 4.554 4.470 -0.000 0.000 0.227 55 S C 1.537 176.222 174.600 0.142 0.000 0.958 55 S CA 1.017 59.302 58.200 0.141 0.000 0.990 55 S CB 0.009 63.225 63.200 0.027 0.000 0.790 55 S HN 0.854 nan 8.310 nan 0.000 0.509 56 R N -0.309 120.336 120.500 0.241 0.000 2.308 56 R HA 0.184 4.524 4.340 -0.000 0.000 0.202 56 R C 0.120 176.387 176.300 -0.055 0.000 0.898 56 R CA 0.270 56.380 56.100 0.017 0.000 1.046 56 R CB 0.094 30.327 30.300 -0.111 0.000 1.026 56 R HN 0.537 nan 8.270 nan 0.000 0.512 57 Y N 0.636 121.038 120.300 0.170 0.000 2.555 57 Y HA 0.358 4.908 4.550 -0.000 0.000 0.259 57 Y C -0.303 175.751 175.900 0.257 0.000 1.179 57 Y CA -0.599 57.624 58.100 0.206 0.000 1.230 57 Y CB 0.336 38.934 38.460 0.231 0.000 1.146 57 Y HN -0.067 nan 8.280 nan 0.000 0.526 58 E N 0.487 120.870 120.200 0.306 0.000 2.301 58 E HA 0.299 4.649 4.350 -0.000 0.000 0.275 58 E C -0.203 176.467 176.600 0.116 0.000 1.030 58 E CA -0.132 56.377 56.400 0.182 0.000 0.852 58 E CB 1.070 30.811 29.700 0.069 0.000 1.060 58 E HN 0.073 nan 8.360 nan 0.000 0.401 59 T N 0.985 115.601 114.554 0.104 0.000 2.948 59 T HA 0.040 4.390 4.350 -0.000 0.000 0.285 59 T C 1.333 176.071 174.700 0.062 0.000 1.019 59 T CA -0.637 61.509 62.100 0.076 0.000 1.013 59 T CB 1.546 70.462 68.868 0.081 0.000 1.117 59 T HN 0.560 nan 8.240 nan 0.000 0.533 60 T N 1.205 115.794 114.554 0.058 0.000 2.624 60 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 60 T C 2.117 176.869 174.700 0.087 0.000 1.041 60 T CA 2.059 64.201 62.100 0.071 0.000 1.159 60 T CB -0.747 68.158 68.868 0.062 0.000 0.863 60 T HN 0.668 nan 8.240 nan 0.000 0.434 61 A N 1.951 124.816 122.820 0.076 0.000 2.125 61 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 61 A C 1.692 179.311 177.584 0.059 0.000 1.156 61 A CA 1.765 53.848 52.037 0.077 0.000 0.671 61 A CB -0.419 18.621 19.000 0.068 0.000 0.794 61 A HN 0.823 nan 8.150 nan 0.000 0.459 62 N N -0.480 118.246 118.700 0.043 0.000 2.451 62 N HA 0.193 4.933 4.740 -0.000 0.000 0.271 62 N C -0.411 175.067 175.510 -0.052 0.000 1.410 62 N CA -0.369 52.684 53.050 0.005 0.000 0.884 62 N CB -0.714 37.798 38.487 0.042 0.000 1.332 62 N HN 0.293 nan 8.380 nan 0.000 0.498 63 L N 0.257 121.446 121.223 -0.057 0.000 2.498 63 L HA 0.063 4.403 4.340 -0.000 0.000 0.293 63 L C 1.828 178.612 176.870 -0.143 0.000 1.271 63 L CA 1.426 56.212 54.840 -0.091 0.000 0.831 63 L CB 0.039 42.038 42.059 -0.101 0.000 1.091 63 L HN 0.484 nan 8.230 nan 0.000 0.535 64 G N 0.119 108.851 108.800 -0.112 0.000 2.317 64 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.265 64 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.265 64 G C 1.122 175.926 174.900 -0.159 0.000 0.983 64 G CA 1.212 46.260 45.100 -0.087 0.000 0.641 64 G HN 0.769 nan 8.290 nan 0.000 0.556 65 T N -0.098 114.308 114.554 -0.247 0.000 2.996 65 T HA 0.181 4.531 4.350 -0.000 0.000 0.271 65 T C 2.497 176.912 174.700 -0.476 0.000 1.126 65 T CA 2.261 64.161 62.100 -0.334 0.000 1.103 65 T CB -0.396 68.273 68.868 -0.333 0.000 0.870 65 T HN 1.194 nan 8.240 nan 0.000 0.528 66 A N -0.096 122.446 122.820 -0.462 0.000 1.855 66 A HA 0.026 4.346 4.320 -0.000 0.000 0.213 66 A C 2.024 179.572 177.584 -0.061 0.000 1.195 66 A CA 1.698 53.507 52.037 -0.379 0.000 0.610 66 A CB -1.158 17.724 19.000 -0.197 0.000 0.837 66 A HN 0.812 nan 8.150 nan 0.000 0.444 67 H N -0.902 118.093 119.070 -0.125 0.000 2.265 67 H HA -0.199 4.356 4.556 -0.000 0.000 0.295 67 H C 2.030 177.302 175.328 -0.094 0.000 1.084 67 H CA 1.735 57.752 56.048 -0.052 0.000 1.261 67 H CB -0.113 29.639 29.762 -0.016 0.000 1.360 67 H HN 0.326 nan 8.280 nan 0.000 0.487 68 L N 0.793 121.940 121.223 -0.125 0.000 2.079 68 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 68 L C 2.391 179.145 176.870 -0.193 0.000 1.081 68 L CA 1.276 55.969 54.840 -0.245 0.000 0.752 68 L CB -0.714 41.161 42.059 -0.308 0.000 0.896 68 L HN 0.432 nan 8.230 nan 0.000 0.433 69 L N -0.445 120.679 121.223 -0.166 0.000 2.187 69 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 69 L C 2.602 179.478 176.870 0.011 0.000 1.100 69 L CA 1.730 56.496 54.840 -0.124 0.000 0.765 69 L CB -0.677 41.373 42.059 -0.014 0.000 0.904 69 L HN 0.332 nan 8.230 nan 0.000 0.437 70 R N -0.960 119.556 120.500 0.027 0.000 2.115 70 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 70 R C 1.980 178.250 176.300 -0.050 0.000 1.100 70 R CA 1.350 57.449 56.100 -0.001 0.000 0.980 70 R CB -0.112 30.205 30.300 0.029 0.000 0.875 70 R HN 0.483 nan 8.270 nan 0.000 0.445 71 L N -0.605 120.591 121.223 -0.044 0.000 2.477 71 L HA 0.220 4.560 4.340 -0.000 0.000 0.220 71 L C 2.030 178.845 176.870 -0.092 0.000 1.106 71 L CA 0.342 55.138 54.840 -0.073 0.000 0.851 71 L CB -0.018 41.990 42.059 -0.084 0.000 0.994 71 L HN 0.143 nan 8.230 nan 0.000 0.462 72 A N 0.330 123.075 122.820 -0.125 0.000 2.235 72 A HA -0.044 4.275 4.320 -0.000 0.000 0.208 72 A C 2.335 179.901 177.584 -0.030 0.000 1.172 72 A CA 0.944 52.880 52.037 -0.169 0.000 0.786 72 A CB -0.451 18.303 19.000 -0.409 0.000 0.804 72 A HN 0.471 nan 8.150 nan 0.000 0.479 73 S N 1.611 117.333 115.700 0.037 0.000 2.372 73 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 73 S C -0.153 174.514 174.600 0.111 0.000 1.044 73 S CA 1.555 59.840 58.200 0.142 0.000 1.050 73 S CB -1.693 61.550 63.200 0.071 0.000 0.901 73 S HN 0.616 nan 8.310 nan 0.000 0.447 74 P HA 0.243 nan 4.420 nan 0.000 0.245 74 P C 0.036 177.360 177.300 0.041 0.000 1.212 74 P CA 0.101 63.219 63.100 0.030 0.000 0.774 74 P CB -0.182 31.513 31.700 -0.007 0.000 0.999 75 L N 1.121 122.372 121.223 0.047 0.000 2.426 75 L HA 0.131 4.471 4.340 -0.000 0.000 0.271 75 L C 1.200 178.120 176.870 0.083 0.000 1.169 75 L CA -0.483 54.384 54.840 0.044 0.000 0.836 75 L CB 0.017 42.084 42.059 0.013 0.000 1.112 75 L HN -0.028 nan 8.230 nan 0.000 0.465 76 T N -0.575 114.016 114.554 0.063 0.000 2.898 76 T HA 0.111 4.460 4.350 -0.000 0.000 0.331 76 T C 0.257 174.997 174.700 0.067 0.000 1.085 76 T CA -0.226 61.918 62.100 0.074 0.000 1.129 76 T CB 0.276 69.179 68.868 0.058 0.000 1.054 76 T HN 0.836 nan 8.240 nan 0.000 0.540 77 T N -1.407 113.187 114.554 0.068 0.000 2.858 77 T HA 0.486 4.836 4.350 -0.000 0.000 0.285 77 T C 0.632 175.350 174.700 0.031 0.000 1.052 77 T CA -1.266 60.856 62.100 0.037 0.000 1.009 77 T CB 1.607 70.508 68.868 0.055 0.000 1.241 77 T HN 0.519 nan 8.240 nan 0.000 0.542 78 K N -0.398 120.008 120.400 0.009 0.000 2.555 78 K HA 0.181 4.501 4.320 -0.000 0.000 0.193 78 K C 1.397 178.011 176.600 0.023 0.000 1.032 78 K CA 0.736 57.029 56.287 0.011 0.000 1.004 78 K CB -0.164 32.332 32.500 -0.008 0.000 0.804 78 K HN 0.773 nan 8.250 nan 0.000 0.496 79 G N -0.473 108.349 108.800 0.036 0.000 3.815 79 G HA2 0.437 4.397 3.960 -0.000 0.000 0.265 79 G HA3 0.437 4.397 3.960 -0.000 0.000 0.265 79 G C -0.543 174.396 174.900 0.065 0.000 1.026 79 G CA 0.109 45.232 45.100 0.038 0.000 0.868 79 G HN 0.184 nan 8.290 nan 0.000 0.476 80 A N 0.317 123.199 122.820 0.102 0.000 2.555 80 A HA 0.665 4.985 4.320 -0.000 0.000 0.297 80 A C -0.236 177.446 177.584 0.162 0.000 1.060 80 A CA -0.088 52.049 52.037 0.166 0.000 0.710 80 A CB 0.671 19.832 19.000 0.268 0.000 1.282 80 A HN 0.930 nan 8.150 nan 0.000 0.399 81 S N 1.180 116.987 115.700 0.178 0.000 2.584 81 S HA 0.442 4.912 4.470 -0.000 0.000 0.273 81 S C 1.325 176.028 174.600 0.171 0.000 1.311 81 S CA 0.298 58.603 58.200 0.176 0.000 1.034 81 S CB 1.528 64.855 63.200 0.212 0.000 0.939 81 S HN 1.744 nan 8.310 nan 0.000 0.513 82 S N 1.422 117.211 115.700 0.148 0.000 2.421 82 S HA -0.224 4.246 4.470 -0.000 0.000 0.239 82 S C 1.237 175.920 174.600 0.139 0.000 1.054 82 S CA 1.869 60.139 58.200 0.117 0.000 1.035 82 S CB -0.811 62.454 63.200 0.108 0.000 0.840 82 S HN 0.741 nan 8.310 nan 0.000 0.475 83 F N 1.988 121.951 119.950 0.022 0.000 2.037 83 F HA 0.160 4.687 4.527 -0.000 0.000 0.291 83 F C 2.472 178.266 175.800 -0.011 0.000 1.137 83 F CA 1.831 59.836 58.000 0.007 0.000 1.178 83 F CB -0.933 38.081 39.000 0.024 0.000 0.995 83 F HN 0.096 nan 8.300 nan 0.000 0.472 84 R N 0.615 121.135 120.500 0.034 0.000 2.139 84 R HA -0.196 4.144 4.340 -0.000 0.000 0.243 84 R C 2.207 178.375 176.300 -0.222 0.000 1.145 84 R CA 2.177 58.220 56.100 -0.094 0.000 0.976 84 R CB -0.582 29.819 30.300 0.169 0.000 0.866 84 R HN 0.512 nan 8.270 nan 0.000 0.449 85 I N -0.573 119.896 120.570 -0.167 0.000 2.202 85 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 85 I C 1.983 177.807 176.117 -0.488 0.000 1.091 85 I CA 1.584 62.642 61.300 -0.403 0.000 1.368 85 I CB -0.433 37.506 38.000 -0.101 0.000 1.058 85 I HN 0.200 nan 8.210 nan 0.000 0.410 86 T N 0.270 114.640 114.554 -0.307 0.000 2.851 86 T HA -0.021 4.329 4.350 -0.000 0.000 0.262 86 T C 2.059 176.561 174.700 -0.329 0.000 1.043 86 T CA 0.780 62.718 62.100 -0.269 0.000 1.140 86 T CB -0.075 68.695 68.868 -0.165 0.000 0.872 86 T HN 0.158 nan 8.240 nan 0.000 0.446 87 R N 0.939 121.170 120.500 -0.449 0.000 2.115 87 R HA 0.099 4.439 4.340 -0.000 0.000 0.226 87 R C 2.772 178.864 176.300 -0.346 0.000 1.100 87 R CA 1.142 56.977 56.100 -0.441 0.000 0.980 87 R CB -1.197 28.664 30.300 -0.731 0.000 0.875 87 R HN 0.480 nan 8.270 nan 0.000 0.445 88 G N 0.962 109.526 108.800 -0.393 0.000 2.422 88 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 88 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 88 G C 1.569 176.288 174.900 -0.302 0.000 1.146 88 G CA 0.330 45.250 45.100 -0.301 0.000 0.769 88 G HN 0.217 nan 8.290 nan 0.000 0.547 89 I N 0.040 120.353 120.570 -0.428 0.000 2.406 89 I HA -0.026 4.144 4.170 -0.000 0.000 0.249 89 I C 2.639 178.649 176.117 -0.179 0.000 1.122 89 I CA 0.706 61.842 61.300 -0.274 0.000 1.431 89 I CB -0.173 37.659 38.000 -0.279 0.000 1.087 89 I HN 0.198 nan 8.210 nan 0.000 0.424 90 E N 1.181 121.269 120.200 -0.186 0.000 2.153 90 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 90 E C 2.271 178.793 176.600 -0.131 0.000 0.988 90 E CA 1.074 57.391 56.400 -0.138 0.000 0.811 90 E CB -0.101 29.520 29.700 -0.132 0.000 0.746 90 E HN 0.467 nan 8.360 nan 0.000 0.466 91 A N 1.023 123.754 122.820 -0.147 0.000 2.131 91 A HA -0.142 4.177 4.320 -0.000 0.000 0.220 91 A C 2.213 179.695 177.584 -0.171 0.000 1.158 91 A CA 1.581 53.539 52.037 -0.132 0.000 0.665 91 A CB -0.364 18.567 19.000 -0.115 0.000 0.795 91 A HN 0.250 nan 8.150 nan 0.000 0.460 92 V N -5.344 114.444 119.914 -0.209 0.000 3.477 92 V HA 0.584 4.703 4.120 -0.000 0.000 0.297 92 V C 1.055 177.026 176.094 -0.205 0.000 1.433 92 V CA 0.556 62.647 62.300 -0.349 0.000 1.052 92 V CB -0.655 30.907 31.823 -0.436 0.000 0.895 92 V HN 1.516 nan 8.190 nan 0.000 0.438 93 G N 0.123 108.849 108.800 -0.123 0.000 2.212 93 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.255 93 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.255 93 G C 0.490 175.362 174.900 -0.047 0.000 1.062 93 G CA 0.293 45.352 45.100 -0.068 0.000 0.815 93 G HN 1.353 nan 8.290 nan 0.000 0.497 94 G N -0.737 108.027 108.800 -0.060 0.000 2.525 94 G HA2 0.931 4.891 3.960 -0.000 0.000 0.287 94 G HA3 0.931 4.891 3.960 -0.000 0.000 0.287 94 G C 0.237 175.119 174.900 -0.029 0.000 1.350 94 G CA 0.499 45.580 45.100 -0.033 0.000 1.039 94 G HN 1.914 nan 8.290 nan 0.000 0.513 95 S N -1.805 113.887 115.700 -0.013 0.000 2.543 95 S HA 0.557 5.027 4.470 -0.000 0.000 0.274 95 S C -1.709 172.892 174.600 0.001 0.000 1.149 95 S CA -0.737 57.456 58.200 -0.011 0.000 0.866 95 S CB 1.815 65.019 63.200 0.007 0.000 1.111 95 S HN 1.151 nan 8.310 nan 0.000 0.457 96 L N 1.832 123.047 121.223 -0.014 0.000 2.438 96 L HA 0.899 5.239 4.340 -0.000 0.000 0.270 96 L C -1.164 175.677 176.870 -0.047 0.000 0.972 96 L CA 0.085 54.923 54.840 -0.004 0.000 0.831 96 L CB 1.862 43.920 42.059 -0.003 0.000 1.273 96 L HN 1.040 nan 8.230 nan 0.000 0.405 97 S N 3.381 119.042 115.700 -0.064 0.000 2.541 97 S HA 0.840 5.310 4.470 -0.000 0.000 0.271 97 S C -1.171 173.216 174.600 -0.356 0.000 1.133 97 S CA -0.804 57.259 58.200 -0.228 0.000 0.876 97 S CB 1.928 65.007 63.200 -0.202 0.000 1.105 97 S HN 0.382 nan 8.310 nan 0.000 0.470 98 V N 2.488 122.055 119.914 -0.577 0.000 2.495 98 V HA 0.535 4.655 4.120 -0.000 0.000 0.298 98 V C -1.620 174.086 176.094 -0.646 0.000 1.031 98 V CA -0.515 61.410 62.300 -0.625 0.000 0.871 98 V CB 0.874 32.265 31.823 -0.719 0.000 0.988 98 V HN 0.906 nan 8.190 nan 0.000 0.432 99 Y N 2.384 122.554 120.300 -0.217 0.000 2.391 99 Y HA 0.693 5.242 4.550 -0.000 0.000 0.341 99 Y C 0.334 176.184 175.900 -0.083 0.000 0.965 99 Y CA -0.554 57.475 58.100 -0.118 0.000 1.067 99 Y CB 2.410 40.814 38.460 -0.094 0.000 1.199 99 Y HN 0.683 nan 8.280 nan 0.000 0.450 100 S N 0.174 115.932 115.700 0.097 0.000 2.541 100 S HA 0.741 5.211 4.470 -0.000 0.000 0.271 100 S C -0.440 174.205 174.600 0.074 0.000 1.133 100 S CA -0.731 57.519 58.200 0.084 0.000 0.876 100 S CB 1.741 64.986 63.200 0.074 0.000 1.105 100 S HN 0.702 nan 8.310 nan 0.000 0.470 101 T N -0.271 114.337 114.554 0.090 0.000 2.893 101 T HA 0.498 4.848 4.350 -0.000 0.000 0.281 101 T C 1.128 175.858 174.700 0.049 0.000 1.027 101 T CA -0.998 61.151 62.100 0.082 0.000 0.953 101 T CB 0.559 69.513 68.868 0.143 0.000 1.434 101 T HN 0.593 nan 8.240 nan 0.000 0.597 102 R N 0.855 121.358 120.500 0.005 0.000 2.148 102 R HA -0.006 4.334 4.340 -0.000 0.000 0.227 102 R C 1.618 177.947 176.300 0.047 0.000 1.103 102 R CA 1.590 57.663 56.100 -0.046 0.000 0.983 102 R CB -0.291 29.887 30.300 -0.203 0.000 0.874 102 R HN 0.919 nan 8.270 nan 0.000 0.451 103 E N 0.591 120.835 120.200 0.073 0.000 2.758 103 E HA 0.151 4.501 4.350 -0.000 0.000 0.215 103 E C -0.234 176.483 176.600 0.196 0.000 0.985 103 E CA -0.346 56.174 56.400 0.201 0.000 1.102 103 E CB 0.541 30.320 29.700 0.132 0.000 1.042 103 E HN -0.089 nan 8.360 nan 0.000 0.480 104 K N 1.618 122.110 120.400 0.153 0.000 2.616 104 K HA 0.275 4.595 4.320 -0.000 0.000 0.255 104 K C -1.353 175.315 176.600 0.112 0.000 0.995 104 K CA -0.460 55.904 56.287 0.128 0.000 0.860 104 K CB 1.542 34.133 32.500 0.152 0.000 1.264 104 K HN 0.053 nan 8.250 nan 0.000 0.451 105 M N 2.364 122.013 119.600 0.081 0.000 2.367 105 M HA 0.353 4.833 4.480 -0.000 0.000 0.339 105 M C -0.560 175.764 176.300 0.040 0.000 1.177 105 M CA -0.632 54.724 55.300 0.093 0.000 1.068 105 M CB 2.029 34.755 32.600 0.210 0.000 1.602 105 M HN 0.541 nan 8.290 nan 0.000 0.457 106 T N 1.597 116.147 114.554 -0.007 0.000 3.008 106 T HA 0.430 4.780 4.350 -0.000 0.000 0.328 106 T C -1.241 173.403 174.700 -0.093 0.000 1.020 106 T CA -0.552 61.458 62.100 -0.151 0.000 1.043 106 T CB 0.096 68.804 68.868 -0.267 0.000 1.010 106 T HN 0.289 nan 8.240 nan 0.000 0.466 107 Y N 2.288 122.499 120.300 -0.148 0.000 2.313 107 Y HA 0.555 5.105 4.550 -0.000 0.000 0.332 107 Y C 0.962 176.813 175.900 -0.082 0.000 1.071 107 Y CA -1.103 56.964 58.100 -0.055 0.000 1.169 107 Y CB 0.823 39.287 38.460 0.006 0.000 1.192 107 Y HN 0.883 nan 8.280 nan 0.000 0.487 108 C N 2.317 121.672 119.300 0.091 0.000 3.006 108 C HA 0.805 5.265 4.460 -0.000 0.000 0.359 108 C C -0.562 174.479 174.990 0.084 0.000 1.103 108 C CA -1.267 57.791 59.018 0.067 0.000 1.286 108 C CB -0.046 27.699 27.740 0.008 0.000 1.694 108 C HN 0.868 nan 8.230 nan 0.000 0.511 109 V N 0.116 120.078 119.914 0.080 0.000 2.975 109 V HA 0.903 5.023 4.120 -0.000 0.000 0.318 109 V C -0.515 175.617 176.094 0.062 0.000 1.077 109 V CA -0.176 62.167 62.300 0.071 0.000 1.000 109 V CB 1.904 33.774 31.823 0.079 0.000 1.066 109 V HN 1.047 nan 8.190 nan 0.000 0.452 110 E N 1.085 121.316 120.200 0.053 0.000 2.393 110 E HA 0.791 5.141 4.350 -0.000 0.000 0.273 110 E C -1.124 175.503 176.600 0.044 0.000 0.918 110 E CA -0.291 56.138 56.400 0.047 0.000 0.773 110 E CB 2.351 32.077 29.700 0.043 0.000 1.275 110 E HN 1.359 nan 8.360 nan 0.000 0.451 111 C N -1.089 118.239 119.300 0.047 0.000 3.076 111 C HA 0.321 4.781 4.460 -0.000 0.000 0.324 111 C C -1.682 173.350 174.990 0.070 0.000 1.360 111 C CA -1.077 57.976 59.018 0.058 0.000 1.210 111 C CB -0.545 27.238 27.740 0.073 0.000 1.407 111 C HN 0.754 nan 8.230 nan 0.000 0.433 112 L N 1.887 123.176 121.223 0.110 0.000 2.395 112 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 112 L C 1.838 178.748 176.870 0.067 0.000 1.133 112 L CA -0.483 54.417 54.840 0.100 0.000 0.812 112 L CB 0.407 42.560 42.059 0.157 0.000 1.125 112 L HN 0.828 nan 8.230 nan 0.000 0.452 113 R N 0.644 121.152 120.500 0.012 0.000 2.113 113 R HA -0.177 4.162 4.340 -0.000 0.000 0.244 113 R C 0.954 177.215 176.300 -0.066 0.000 1.142 113 R CA 1.764 57.849 56.100 -0.026 0.000 0.953 113 R CB -0.280 29.996 30.300 -0.040 0.000 0.860 113 R HN 0.672 nan 8.270 nan 0.000 0.438 114 D N -0.427 119.885 120.400 -0.147 0.000 2.392 114 D HA -0.082 4.558 4.640 -0.000 0.000 0.228 114 D C 1.020 177.074 176.300 -0.410 0.000 1.003 114 D CA 0.972 54.799 54.000 -0.288 0.000 0.917 114 D CB 0.090 40.654 40.800 -0.392 0.000 0.890 114 D HN 0.461 nan 8.370 nan 0.000 0.532 115 H N -1.193 117.881 119.070 0.007 0.000 3.255 115 H HA 0.120 4.676 4.556 -0.000 0.000 0.256 115 H C 2.225 177.562 175.328 0.015 0.000 1.049 115 H CA -0.000 56.057 56.048 0.015 0.000 1.202 115 H CB 0.599 30.374 29.762 0.021 0.000 1.497 115 H HN -0.059 nan 8.280 nan 0.000 0.503 116 V N 2.006 121.977 119.914 0.095 0.000 2.363 116 V HA -0.327 3.793 4.120 -0.000 0.000 0.254 116 V C 1.953 178.062 176.094 0.027 0.000 1.074 116 V CA 2.211 64.542 62.300 0.052 0.000 1.069 116 V CB -0.332 31.498 31.823 0.011 0.000 0.659 116 V HN 0.436 nan 8.190 nan 0.000 0.455 117 D N 0.758 121.166 120.400 0.014 0.000 2.126 117 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 117 D C 2.262 178.554 176.300 -0.013 0.000 1.001 117 D CA 2.534 56.525 54.000 -0.016 0.000 0.841 117 D CB -0.486 40.311 40.800 -0.004 0.000 0.949 117 D HN 0.682 nan 8.370 nan 0.000 0.446 118 T N 0.124 114.706 114.554 0.047 0.000 2.857 118 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 118 T C 2.357 177.119 174.700 0.103 0.000 1.048 118 T CA 1.500 63.635 62.100 0.058 0.000 1.139 118 T CB -0.899 68.049 68.868 0.133 0.000 0.874 118 T HN 0.176 nan 8.240 nan 0.000 0.455 119 V N -0.733 119.275 119.914 0.156 0.000 2.720 119 V HA -0.049 4.071 4.120 -0.000 0.000 0.256 119 V C 2.424 178.611 176.094 0.154 0.000 1.082 119 V CA 1.665 64.099 62.300 0.222 0.000 1.101 119 V CB -1.142 30.761 31.823 0.135 0.000 0.693 119 V HN 0.287 nan 8.190 nan 0.000 0.479 120 M N 1.316 120.933 119.600 0.028 0.000 2.099 120 M HA -0.051 4.428 4.480 -0.000 0.000 0.262 120 M C 2.184 178.425 176.300 -0.098 0.000 1.067 120 M CA 2.354 57.626 55.300 -0.046 0.000 1.124 120 M CB -0.826 31.699 32.600 -0.126 0.000 1.353 120 M HN 0.652 nan 8.290 nan 0.000 0.410 121 E N -1.016 119.065 120.200 -0.199 0.000 2.108 121 E HA -0.295 4.055 4.350 -0.000 0.000 0.203 121 E C 1.790 178.240 176.600 -0.251 0.000 1.022 121 E CA 2.370 58.602 56.400 -0.281 0.000 0.823 121 E CB -0.426 28.993 29.700 -0.469 0.000 0.744 121 E HN 0.702 nan 8.360 nan 0.000 0.456 122 Y N -0.157 120.157 120.300 0.023 0.000 2.184 122 Y HA -0.122 4.428 4.550 -0.000 0.000 0.290 122 Y C 2.337 178.260 175.900 0.038 0.000 1.129 122 Y CA 0.696 58.816 58.100 0.032 0.000 1.144 122 Y CB -0.526 37.949 38.460 0.025 0.000 0.995 122 Y HN 0.154 nan 8.280 nan 0.000 0.513 123 L N 0.452 121.781 121.223 0.176 0.000 2.043 123 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 123 L C 2.193 179.102 176.870 0.065 0.000 1.075 123 L CA 1.568 56.483 54.840 0.124 0.000 0.752 123 L CB -1.072 41.042 42.059 0.093 0.000 0.891 123 L HN 0.354 nan 8.230 nan 0.000 0.432 124 L N -0.197 121.040 121.223 0.023 0.000 1.988 124 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 124 L C 2.277 179.165 176.870 0.029 0.000 1.071 124 L CA 1.935 56.781 54.840 0.010 0.000 0.744 124 L CB -1.278 40.776 42.059 -0.009 0.000 0.893 124 L HN 0.330 nan 8.230 nan 0.000 0.433 125 N N -0.125 118.599 118.700 0.040 0.000 2.132 125 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 125 N C 1.855 177.395 175.510 0.050 0.000 1.015 125 N CA 1.939 55.018 53.050 0.047 0.000 0.864 125 N CB -0.413 38.107 38.487 0.056 0.000 1.006 125 N HN 0.351 nan 8.380 nan 0.000 0.430 126 V N 0.937 120.899 119.914 0.080 0.000 2.261 126 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 126 V C 2.484 178.573 176.094 -0.008 0.000 1.047 126 V CA 2.276 64.628 62.300 0.087 0.000 1.015 126 V CB -1.068 30.854 31.823 0.164 0.000 0.642 126 V HN 0.536 nan 8.190 nan 0.000 0.446 127 T N -2.534 111.963 114.554 -0.095 0.000 3.088 127 T HA -0.069 4.281 4.350 -0.000 0.000 0.259 127 T C 1.505 176.186 174.700 -0.032 0.000 1.122 127 T CA 1.333 63.328 62.100 -0.175 0.000 1.095 127 T CB -0.139 68.557 68.868 -0.287 0.000 0.930 127 T HN 0.636 nan 8.240 nan 0.000 0.508 128 T N -1.884 112.655 114.554 -0.026 0.000 2.987 128 T HA 0.575 4.925 4.350 -0.000 0.000 0.248 128 T C 1.192 175.866 174.700 -0.042 0.000 0.997 128 T CA 0.228 62.322 62.100 -0.011 0.000 1.013 128 T CB 0.045 68.921 68.868 0.015 0.000 1.077 128 T HN 0.393 nan 8.240 nan 0.000 0.483 129 A N 2.980 125.769 122.820 -0.051 0.000 3.105 129 A HA 0.585 4.905 4.320 -0.000 0.000 0.297 129 A C -2.802 174.712 177.584 -0.116 0.000 0.977 129 A CA -1.333 50.662 52.037 -0.071 0.000 1.020 129 A CB 0.391 19.373 19.000 -0.029 0.000 1.098 129 A HN 0.420 nan 8.150 nan 0.000 0.497 130 P HA 0.193 nan 4.420 nan 0.000 0.275 130 P C -0.005 177.035 177.300 -0.434 0.000 1.227 130 P CA 0.190 63.084 63.100 -0.343 0.000 0.781 130 P CB 1.540 32.878 31.700 -0.604 0.000 0.906 131 E N 1.618 121.691 120.200 -0.211 0.000 2.364 131 E HA 0.122 4.472 4.350 -0.000 0.000 0.196 131 E C 0.051 176.615 176.600 -0.060 0.000 0.990 131 E CA -0.227 56.110 56.400 -0.106 0.000 0.886 131 E CB -0.231 29.442 29.700 -0.043 0.000 0.866 131 E HN 0.469 nan 8.360 nan 0.000 0.493 132 F N 2.044 121.860 119.950 -0.223 0.000 2.829 132 F HA -0.288 4.239 4.527 -0.000 0.000 0.237 132 F C 0.055 175.669 175.800 -0.309 0.000 1.017 132 F CA -0.385 57.433 58.000 -0.303 0.000 0.882 132 F CB -1.330 37.384 39.000 -0.476 0.000 0.795 132 F HN 0.034 nan 8.300 nan 0.000 0.848 133 R N 0.965 121.307 120.500 -0.263 0.000 2.538 133 R HA -0.038 4.302 4.340 -0.000 0.000 0.282 133 R C -1.346 174.575 176.300 -0.632 0.000 1.009 133 R CA -1.023 54.669 56.100 -0.679 0.000 1.063 133 R CB 0.079 29.592 30.300 -1.312 0.000 0.945 133 R HN 0.011 nan 8.270 nan 0.000 0.414 134 P HA -0.242 nan 4.420 nan 0.000 0.217 134 P C 0.769 178.054 177.300 -0.026 0.000 1.158 134 P CA 1.680 64.725 63.100 -0.091 0.000 0.887 134 P CB -0.052 31.732 31.700 0.139 0.000 0.792 135 W N 0.177 121.479 121.300 0.003 0.000 2.413 135 W HA 0.046 4.706 4.660 -0.000 0.000 0.315 135 W C 1.896 178.405 176.519 -0.016 0.000 1.186 135 W CA 0.715 58.055 57.345 -0.008 0.000 1.326 135 W CB -1.613 27.845 29.460 -0.004 0.000 1.153 135 W HN -0.107 nan 8.180 nan 0.000 0.489 136 E N 0.863 120.850 120.200 -0.355 0.000 2.187 136 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 136 E C 2.130 178.646 176.600 -0.140 0.000 1.004 136 E CA 2.054 58.347 56.400 -0.178 0.000 0.813 136 E CB -0.322 29.214 29.700 -0.274 0.000 0.736 136 E HN 0.255 nan 8.360 nan 0.000 0.468 137 V N 0.897 120.699 119.914 -0.187 0.000 2.256 137 V HA -0.217 3.903 4.120 -0.000 0.000 0.240 137 V C 2.616 178.640 176.094 -0.116 0.000 1.036 137 V CA 2.154 64.347 62.300 -0.178 0.000 1.008 137 V CB -0.762 30.934 31.823 -0.211 0.000 0.648 137 V HN 0.471 nan 8.190 nan 0.000 0.453 138 T N -2.423 112.093 114.554 -0.064 0.000 2.897 138 T HA -0.242 4.108 4.350 -0.000 0.000 0.271 138 T C 1.503 176.189 174.700 -0.023 0.000 1.084 138 T CA 1.601 63.679 62.100 -0.036 0.000 1.123 138 T CB -0.390 68.483 68.868 0.009 0.000 0.865 138 T HN 0.395 nan 8.240 nan 0.000 0.496 139 D N 0.321 120.719 120.400 -0.003 0.000 2.355 139 D HA 0.081 4.721 4.640 -0.000 0.000 0.218 139 D C 1.508 177.791 176.300 -0.030 0.000 1.004 139 D CA 0.275 54.279 54.000 0.007 0.000 0.880 139 D CB 0.267 41.100 40.800 0.055 0.000 0.911 139 D HN 0.407 nan 8.370 nan 0.000 0.528 140 L N -0.329 120.855 121.223 -0.065 0.000 2.701 140 L HA 0.156 4.496 4.340 -0.000 0.000 0.238 140 L C 1.833 178.631 176.870 -0.120 0.000 1.106 140 L CA 0.495 55.281 54.840 -0.091 0.000 0.898 140 L CB 0.127 42.119 42.059 -0.113 0.000 1.188 140 L HN -0.228 nan 8.230 nan 0.000 0.508 141 Q N 1.245 120.971 119.800 -0.123 0.000 2.096 141 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 141 Q C -0.579 175.337 176.000 -0.140 0.000 0.982 141 Q CA 2.019 57.733 55.803 -0.149 0.000 0.850 141 Q CB -1.376 27.282 28.738 -0.134 0.000 0.901 141 Q HN 0.491 nan 8.270 nan 0.000 0.422 142 P HA -0.216 nan 4.420 nan 0.000 0.220 142 P C 1.138 178.374 177.300 -0.107 0.000 1.144 142 P CA 1.360 64.403 63.100 -0.095 0.000 0.800 142 P CB 0.095 31.754 31.700 -0.068 0.000 0.772 143 Q N 0.314 120.046 119.800 -0.114 0.000 2.124 143 Q HA -0.128 4.211 4.340 -0.000 0.000 0.202 143 Q C 2.328 178.243 176.000 -0.141 0.000 0.977 143 Q CA 1.344 57.079 55.803 -0.114 0.000 0.850 143 Q CB -1.181 27.491 28.738 -0.111 0.000 0.901 143 Q HN 0.211 nan 8.270 nan 0.000 0.429 144 L N 0.121 121.223 121.223 -0.202 0.000 2.013 144 L HA -0.272 4.067 4.340 -0.000 0.000 0.212 144 L C 2.412 179.176 176.870 -0.176 0.000 1.073 144 L CA 1.760 56.438 54.840 -0.270 0.000 0.753 144 L CB -0.622 41.202 42.059 -0.391 0.000 0.890 144 L HN 0.205 nan 8.230 nan 0.000 0.432 145 K N -0.077 120.229 120.400 -0.155 0.000 2.089 145 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 145 K C 1.773 178.296 176.600 -0.129 0.000 1.048 145 K CA 1.670 57.877 56.287 -0.134 0.000 0.926 145 K CB -0.364 32.071 32.500 -0.108 0.000 0.714 145 K HN 0.076 nan 8.250 nan 0.000 0.448 146 V N 0.510 120.356 119.914 -0.113 0.000 2.256 146 V HA -0.178 3.942 4.120 -0.000 0.000 0.240 146 V C 1.919 177.946 176.094 -0.112 0.000 1.036 146 V CA 2.066 64.307 62.300 -0.098 0.000 1.008 146 V CB -0.629 31.147 31.823 -0.079 0.000 0.648 146 V HN 0.492 nan 8.190 nan 0.000 0.453 147 D N -0.032 120.302 120.400 -0.110 0.000 2.220 147 D HA -0.281 4.359 4.640 -0.000 0.000 0.198 147 D C 2.143 178.304 176.300 -0.231 0.000 1.001 147 D CA 1.868 55.792 54.000 -0.127 0.000 0.875 147 D CB -0.120 40.643 40.800 -0.063 0.000 0.921 147 D HN 0.378 nan 8.370 nan 0.000 0.454 148 K N -0.636 119.627 120.400 -0.229 0.000 2.062 148 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 148 K C 2.085 178.553 176.600 -0.220 0.000 1.051 148 K CA 0.967 57.052 56.287 -0.336 0.000 0.941 148 K CB -0.184 32.158 32.500 -0.262 0.000 0.719 148 K HN 0.141 nan 8.250 nan 0.000 0.440 149 A N 1.070 123.789 122.820 -0.169 0.000 1.972 149 A HA -0.127 4.192 4.320 -0.000 0.000 0.219 149 A C 2.172 179.755 177.584 -0.002 0.000 1.169 149 A CA 1.815 53.797 52.037 -0.091 0.000 0.635 149 A CB -0.745 18.204 19.000 -0.085 0.000 0.810 149 A HN 0.313 nan 8.150 nan 0.000 0.446 150 V N -2.397 117.502 119.914 -0.026 0.000 2.255 150 V HA 0.003 4.123 4.120 -0.000 0.000 0.243 150 V C 2.549 178.669 176.094 0.043 0.000 1.038 150 V CA 1.696 63.996 62.300 0.000 0.000 1.008 150 V CB -1.623 30.183 31.823 -0.028 0.000 0.645 150 V HN 0.502 nan 8.190 nan 0.000 0.449 151 A N 0.135 122.973 122.820 0.031 0.000 1.903 151 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 151 A C 1.925 179.607 177.584 0.162 0.000 1.191 151 A CA 2.358 54.454 52.037 0.099 0.000 0.638 151 A CB -1.251 17.806 19.000 0.095 0.000 0.823 151 A HN 0.615 nan 8.150 nan 0.000 0.451 152 F N 0.814 120.758 119.950 -0.011 0.000 2.773 152 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 152 F C 2.342 178.136 175.800 -0.010 0.000 1.204 152 F CA 0.929 58.931 58.000 0.003 0.000 1.454 152 F CB -0.271 38.729 39.000 0.001 0.000 1.117 152 F HN 0.404 nan 8.300 nan 0.000 0.590 153 Q N -0.778 119.097 119.800 0.125 0.000 2.297 153 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 153 Q C 0.541 176.557 176.000 0.027 0.000 0.962 153 Q CA 0.710 56.559 55.803 0.077 0.000 0.879 153 Q CB -0.157 28.615 28.738 0.057 0.000 0.947 153 Q HN 0.229 nan 8.270 nan 0.000 0.462 154 S N 2.225 117.914 115.700 -0.018 0.000 2.399 154 S HA 0.185 4.655 4.470 -0.000 0.000 0.301 154 S C -2.119 172.366 174.600 -0.191 0.000 1.093 154 S CA -1.162 56.992 58.200 -0.077 0.000 1.077 154 S CB 1.222 64.388 63.200 -0.056 0.000 0.980 154 S HN -0.009 nan 8.310 nan 0.000 0.494 155 P HA -0.205 nan 4.420 nan 0.000 0.219 155 P C 1.792 178.826 177.300 -0.444 0.000 1.146 155 P CA 0.785 63.610 63.100 -0.458 0.000 0.808 155 P CB 0.121 31.364 31.700 -0.762 0.000 0.779 156 Q N -0.022 119.583 119.800 -0.325 0.000 2.103 156 Q HA -0.247 4.093 4.340 -0.000 0.000 0.213 156 Q C 1.946 177.863 176.000 -0.137 0.000 1.008 156 Q CA 2.338 58.087 55.803 -0.089 0.000 0.879 156 Q CB -0.931 27.789 28.738 -0.030 0.000 0.946 156 Q HN 0.152 nan 8.270 nan 0.000 0.413 157 V N 0.162 119.939 119.914 -0.228 0.000 2.667 157 V HA -0.040 4.080 4.120 -0.000 0.000 0.252 157 V C 2.007 177.803 176.094 -0.497 0.000 1.065 157 V CA 1.990 64.098 62.300 -0.320 0.000 1.083 157 V CB -0.453 31.188 31.823 -0.304 0.000 0.692 157 V HN 0.554 nan 8.190 nan 0.000 0.468 158 G N 0.189 108.652 108.800 -0.562 0.000 2.402 158 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 158 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 158 G C 1.683 176.394 174.900 -0.314 0.000 1.162 158 G CA 1.488 46.261 45.100 -0.546 0.000 0.777 158 G HN 0.752 nan 8.290 nan 0.000 0.539 159 V N -0.974 118.763 119.914 -0.294 0.000 2.515 159 V HA 0.038 4.158 4.120 -0.000 0.000 0.250 159 V C 2.556 178.471 176.094 -0.299 0.000 1.058 159 V CA 0.945 63.080 62.300 -0.276 0.000 1.064 159 V CB -0.499 31.128 31.823 -0.326 0.000 0.675 159 V HN 0.223 nan 8.190 nan 0.000 0.461 160 L N -0.336 120.695 121.223 -0.320 0.000 2.056 160 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 160 L C 3.045 179.751 176.870 -0.273 0.000 1.078 160 L CA 1.908 56.564 54.840 -0.307 0.000 0.749 160 L CB -0.982 40.898 42.059 -0.298 0.000 0.901 160 L HN 0.403 nan 8.230 nan 0.000 0.433 161 E N 0.421 120.464 120.200 -0.262 0.000 2.049 161 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 161 E C 1.896 178.457 176.600 -0.064 0.000 1.007 161 E CA 1.169 57.464 56.400 -0.176 0.000 0.809 161 E CB -0.289 29.359 29.700 -0.087 0.000 0.749 161 E HN 0.508 nan 8.360 nan 0.000 0.450 162 N N 0.898 119.565 118.700 -0.055 0.000 2.120 162 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 162 N C 2.056 177.574 175.510 0.013 0.000 1.024 162 N CA 0.538 53.585 53.050 -0.005 0.000 0.852 162 N CB -0.520 37.945 38.487 -0.036 0.000 1.003 162 N HN 0.066 nan 8.380 nan 0.000 0.424 163 L N 1.391 122.596 121.223 -0.030 0.000 1.956 163 L HA -0.231 4.109 4.340 -0.000 0.000 0.216 163 L C 2.078 179.038 176.870 0.149 0.000 1.073 163 L CA 1.929 56.771 54.840 0.004 0.000 0.762 163 L CB -0.995 41.048 42.059 -0.027 0.000 0.889 163 L HN 0.191 nan 8.230 nan 0.000 0.433 164 H N -0.605 118.474 119.070 0.014 0.000 2.362 164 H HA -0.176 4.380 4.556 -0.000 0.000 0.294 164 H C 2.052 177.454 175.328 0.124 0.000 1.113 164 H CA 1.714 57.791 56.048 0.048 0.000 1.253 164 H CB -0.678 29.041 29.762 -0.071 0.000 1.363 164 H HN 0.534 nan 8.280 nan 0.000 0.494 165 A N -0.172 122.787 122.820 0.232 0.000 2.119 165 A HA 0.221 4.541 4.320 -0.000 0.000 0.216 165 A C 2.248 180.071 177.584 0.398 0.000 1.152 165 A CA 1.038 53.227 52.037 0.253 0.000 0.708 165 A CB -0.342 18.767 19.000 0.181 0.000 0.805 165 A HN 0.428 nan 8.150 nan 0.000 0.460 166 A N -1.487 121.477 122.820 0.240 0.000 2.308 166 A HA 0.609 4.929 4.320 -0.000 0.000 0.217 166 A C 1.474 178.925 177.584 -0.223 0.000 1.216 166 A CA 0.881 52.928 52.037 0.016 0.000 0.864 166 A CB -0.168 18.762 19.000 -0.117 0.000 0.902 166 A HN 0.970 nan 8.150 nan 0.000 0.499 167 A N -1.643 121.190 122.820 0.022 0.000 2.603 167 A HA 0.634 4.954 4.320 -0.000 0.000 0.277 167 A C -0.286 177.116 177.584 -0.305 0.000 1.158 167 A CA -0.059 51.823 52.037 -0.259 0.000 0.962 167 A CB 0.340 19.190 19.000 -0.250 0.000 1.189 167 A HN 0.289 nan 8.150 nan 0.000 0.552 168 Y N -1.561 118.794 120.300 0.091 0.000 2.625 168 Y HA 0.431 4.981 4.550 -0.000 0.000 0.338 168 Y C 0.840 176.834 175.900 0.156 0.000 1.123 168 Y CA -0.940 57.208 58.100 0.080 0.000 1.046 168 Y CB 1.673 40.119 38.460 -0.023 0.000 1.299 168 Y HN -0.036 nan 8.280 nan 0.000 0.464 169 K N -0.232 120.292 120.400 0.206 0.000 2.365 169 K HA 0.235 4.555 4.320 -0.000 0.000 0.195 169 K C -0.161 176.460 176.600 0.036 0.000 1.079 169 K CA 0.919 57.219 56.287 0.023 0.000 0.979 169 K CB 0.860 33.346 32.500 -0.024 0.000 0.929 169 K HN 0.822 nan 8.250 nan 0.000 0.523 170 T N -4.970 109.645 114.554 0.102 0.000 2.665 170 T HA 0.593 4.943 4.350 -0.000 0.000 0.303 170 T C 0.610 175.326 174.700 0.026 0.000 1.334 170 T CA -0.364 61.766 62.100 0.049 0.000 1.011 170 T CB 1.267 70.149 68.868 0.023 0.000 1.573 170 T HN -0.015 nan 8.240 nan 0.000 0.492 171 A N 0.579 123.382 122.820 -0.027 0.000 1.520 171 A HA -0.261 4.059 4.320 -0.000 0.000 0.366 171 A C 1.869 179.358 177.584 -0.159 0.000 1.703 171 A CA 2.574 54.554 52.037 -0.095 0.000 1.083 171 A CB -2.366 16.555 19.000 -0.132 0.000 1.474 171 A HN 1.200 nan 8.150 nan 0.000 0.718 172 L N -0.718 120.334 121.223 -0.285 0.000 2.275 172 L HA 0.009 4.349 4.340 -0.000 0.000 0.215 172 L C 2.954 179.579 176.870 -0.408 0.000 1.119 172 L CA 1.148 55.668 54.840 -0.532 0.000 0.790 172 L CB -0.573 40.822 42.059 -1.108 0.000 0.919 172 L HN 0.756 nan 8.230 nan 0.000 0.443 173 A N -0.583 122.104 122.820 -0.221 0.000 2.066 173 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 173 A C 0.881 178.468 177.584 0.005 0.000 1.157 173 A CA 0.374 52.400 52.037 -0.017 0.000 0.670 173 A CB -0.456 18.619 19.000 0.124 0.000 0.804 173 A HN 0.356 nan 8.150 nan 0.000 0.453 174 N N 1.673 120.356 118.700 -0.028 0.000 2.411 174 N HA 0.147 4.887 4.740 -0.000 0.000 0.261 174 N C -2.628 172.867 175.510 -0.025 0.000 1.248 174 N CA -1.079 51.965 53.050 -0.010 0.000 0.885 174 N CB 0.225 38.708 38.487 -0.008 0.000 1.062 174 N HN 0.328 nan 8.380 nan 0.000 0.471 175 P HA -0.037 nan 4.420 nan 0.000 0.269 175 P C 0.763 178.016 177.300 -0.079 0.000 1.209 175 P CA -0.445 62.633 63.100 -0.036 0.000 0.776 175 P CB 0.949 32.666 31.700 0.029 0.000 0.876 176 L N 2.959 124.061 121.223 -0.202 0.000 2.395 176 L HA 0.094 4.434 4.340 -0.000 0.000 0.218 176 L C 0.358 177.046 176.870 -0.304 0.000 1.130 176 L CA 0.623 55.278 54.840 -0.307 0.000 0.826 176 L CB -1.081 40.677 42.059 -0.502 0.000 0.941 176 L HN 0.310 nan 8.230 nan 0.000 0.451 177 Y N -1.219 119.040 120.300 -0.069 0.000 2.328 177 Y HA 0.238 4.788 4.550 -0.000 0.000 0.337 177 Y C 0.634 176.619 175.900 0.141 0.000 0.966 177 Y CA -1.431 56.618 58.100 -0.084 0.000 1.136 177 Y CB 1.067 39.539 38.460 0.020 0.000 1.170 177 Y HN -0.160 nan 8.280 nan 0.000 0.470 178 C N 8.158 127.810 119.300 0.587 0.000 2.211 178 C HA -0.034 4.426 4.460 -0.000 0.000 0.393 178 C C -1.490 173.523 174.990 0.039 0.000 1.531 178 C CA -1.294 57.825 59.018 0.168 0.000 1.465 178 C CB -0.626 27.098 27.740 -0.027 0.000 2.534 178 C HN 0.548 nan 8.230 nan 0.000 0.592 179 P HA 0.065 nan 4.420 nan 0.000 0.269 179 P C 0.483 177.712 177.300 -0.118 0.000 1.217 179 P CA 0.351 63.413 63.100 -0.062 0.000 0.783 179 P CB 0.570 32.227 31.700 -0.072 0.000 0.898 180 D N 0.563 120.929 120.400 -0.057 0.000 2.097 180 D HA -0.191 4.448 4.640 -0.000 0.000 0.195 180 D C 1.860 178.151 176.300 -0.016 0.000 0.989 180 D CA 1.725 55.693 54.000 -0.053 0.000 0.827 180 D CB -0.946 39.838 40.800 -0.028 0.000 0.966 180 D HN 0.572 nan 8.370 nan 0.000 0.456 181 Y N 1.296 121.575 120.300 -0.035 0.000 2.207 181 Y HA -0.082 4.468 4.550 -0.000 0.000 0.287 181 Y C 1.887 177.765 175.900 -0.036 0.000 1.156 181 Y CA 1.295 59.376 58.100 -0.031 0.000 1.182 181 Y CB -0.584 37.864 38.460 -0.021 0.000 0.979 181 Y HN -0.196 nan 8.280 nan 0.000 0.521 182 R N 0.585 120.674 120.500 -0.685 0.000 2.323 182 R HA 0.088 4.428 4.340 -0.000 0.000 0.198 182 R C -0.096 176.045 176.300 -0.266 0.000 0.988 182 R CA -0.123 55.640 56.100 -0.562 0.000 1.041 182 R CB -0.102 29.755 30.300 -0.737 0.000 0.926 182 R HN 0.255 nan 8.270 nan 0.000 0.476 183 I N 1.172 121.625 120.570 -0.196 0.000 2.587 183 I HA -0.034 4.136 4.170 -0.000 0.000 0.284 183 I C 1.458 177.504 176.117 -0.119 0.000 1.134 183 I CA 1.098 62.300 61.300 -0.163 0.000 1.410 183 I CB 0.199 38.116 38.000 -0.139 0.000 1.392 183 I HN 0.496 nan 8.210 nan 0.000 0.545 184 G N 6.166 114.889 108.800 -0.128 0.000 2.175 184 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 184 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 184 G C 0.927 175.783 174.900 -0.073 0.000 0.982 184 G CA 0.047 45.091 45.100 -0.093 0.000 0.641 184 G HN 0.601 nan 8.290 nan 0.000 0.527 185 K N -0.202 120.148 120.400 -0.083 0.000 2.358 185 K HA 0.408 4.728 4.320 -0.000 0.000 0.200 185 K C 1.032 177.591 176.600 -0.068 0.000 1.030 185 K CA -0.320 55.935 56.287 -0.053 0.000 1.097 185 K CB 0.724 33.214 32.500 -0.017 0.000 0.862 185 K HN 0.453 nan 8.250 nan 0.000 0.534 186 I N 2.253 122.759 120.570 -0.108 0.000 2.779 186 I HA -0.029 4.141 4.170 -0.000 0.000 0.285 186 I C 0.945 177.004 176.117 -0.097 0.000 1.134 186 I CA 0.162 61.391 61.300 -0.118 0.000 1.398 186 I CB 0.845 38.742 38.000 -0.172 0.000 1.404 186 I HN 0.114 nan 8.210 nan 0.000 0.587 187 T N -0.044 114.461 114.554 -0.081 0.000 2.910 187 T HA 0.301 4.651 4.350 -0.000 0.000 0.287 187 T C 0.660 175.317 174.700 -0.072 0.000 1.050 187 T CA -0.728 61.336 62.100 -0.061 0.000 1.011 187 T CB 1.649 70.503 68.868 -0.023 0.000 1.195 187 T HN 0.447 nan 8.240 nan 0.000 0.540 188 S N 0.094 115.771 115.700 -0.038 0.000 2.371 188 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 188 S C 1.953 176.596 174.600 0.072 0.000 1.029 188 S CA 0.737 58.939 58.200 0.002 0.000 0.978 188 S CB -0.369 62.857 63.200 0.043 0.000 0.833 188 S HN 0.707 nan 8.310 nan 0.000 0.466 189 E N 1.712 121.923 120.200 0.019 0.000 2.007 189 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 189 E C 2.253 178.755 176.600 -0.163 0.000 0.999 189 E CA 0.948 57.277 56.400 -0.117 0.000 0.811 189 E CB -0.543 29.086 29.700 -0.118 0.000 0.762 189 E HN 0.564 nan 8.360 nan 0.000 0.450 190 Q N 0.375 120.144 119.800 -0.053 0.000 2.182 190 Q HA -0.225 4.115 4.340 -0.000 0.000 0.213 190 Q C 2.470 178.500 176.000 0.049 0.000 1.000 190 Q CA 1.450 57.261 55.803 0.015 0.000 0.889 190 Q CB -0.340 28.393 28.738 -0.007 0.000 0.932 190 Q HN 0.312 nan 8.270 nan 0.000 0.415 191 L N -1.039 120.191 121.223 0.010 0.000 1.988 191 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 191 L C 2.242 179.255 176.870 0.238 0.000 1.071 191 L CA 1.503 56.382 54.840 0.064 0.000 0.744 191 L CB -0.701 41.278 42.059 -0.134 0.000 0.893 191 L HN 0.322 nan 8.230 nan 0.000 0.433 192 H N -0.878 118.301 119.070 0.181 0.000 2.255 192 H HA -0.241 4.315 4.556 -0.000 0.000 0.290 192 H C 2.327 177.692 175.328 0.063 0.000 1.087 192 H CA 2.048 58.104 56.048 0.013 0.000 1.213 192 H CB -0.073 29.596 29.762 -0.156 0.000 1.349 192 H HN 0.322 nan 8.280 nan 0.000 0.487 193 H N -1.186 118.021 119.070 0.229 0.000 2.539 193 H HA -0.139 4.417 4.556 -0.000 0.000 0.292 193 H C 1.761 177.176 175.328 0.145 0.000 1.069 193 H CA 1.059 57.192 56.048 0.141 0.000 1.244 193 H CB -0.448 29.390 29.762 0.126 0.000 1.365 193 H HN 0.380 nan 8.280 nan 0.000 0.575 194 F N -0.035 119.991 119.950 0.126 0.000 2.569 194 F HA 0.025 4.551 4.527 -0.000 0.000 0.295 194 F C 1.884 177.651 175.800 -0.054 0.000 1.115 194 F CA 0.188 58.219 58.000 0.051 0.000 1.450 194 F CB 0.208 39.221 39.000 0.022 0.000 1.107 194 F HN -0.115 nan 8.300 nan 0.000 0.563 195 V N -0.041 119.822 119.914 -0.086 0.000 2.492 195 V HA -0.169 3.951 4.120 -0.000 0.000 0.241 195 V C 2.065 178.078 176.094 -0.135 0.000 1.041 195 V CA 1.509 63.608 62.300 -0.335 0.000 1.057 195 V CB -0.554 31.067 31.823 -0.335 0.000 0.711 195 V HN 0.210 nan 8.190 nan 0.000 0.468 196 Q N 0.674 120.463 119.800 -0.019 0.000 2.181 196 Q HA -0.171 4.169 4.340 -0.000 0.000 0.205 196 Q C 1.264 177.264 176.000 -0.000 0.000 0.980 196 Q CA 1.452 57.263 55.803 0.014 0.000 0.862 196 Q CB -0.256 28.521 28.738 0.065 0.000 0.905 196 Q HN 0.548 nan 8.270 nan 0.000 0.429 197 N N -0.128 118.561 118.700 -0.019 0.000 2.314 197 N HA 0.078 4.818 4.740 -0.000 0.000 0.200 197 N C 0.192 175.638 175.510 -0.106 0.000 1.135 197 N CA 0.237 53.264 53.050 -0.038 0.000 0.835 197 N CB 0.480 38.965 38.487 -0.004 0.000 0.989 197 N HN 0.294 nan 8.380 nan 0.000 0.478 198 N N -0.860 117.767 118.700 -0.123 0.000 2.182 198 N HA 0.055 4.794 4.740 -0.000 0.000 0.262 198 N C -0.542 175.018 175.510 0.084 0.000 1.063 198 N CA -0.017 52.951 53.050 -0.138 0.000 0.787 198 N CB 0.242 38.454 38.487 -0.458 0.000 1.699 198 N HN -0.044 nan 8.380 nan 0.000 0.616 199 F N 3.608 123.440 119.950 -0.197 0.000 2.668 199 F HA 0.176 4.702 4.527 -0.000 0.000 0.365 199 F C 1.066 176.816 175.800 -0.083 0.000 1.165 199 F CA -0.373 57.553 58.000 -0.123 0.000 1.344 199 F CB -1.090 37.845 39.000 -0.108 0.000 1.658 199 F HN -0.143 nan 8.300 nan 0.000 0.620 200 T N -3.487 111.106 114.554 0.065 0.000 2.907 200 T HA 0.260 4.610 4.350 -0.000 0.000 0.284 200 T C 1.416 176.123 174.700 0.012 0.000 1.004 200 T CA -0.139 61.980 62.100 0.032 0.000 1.063 200 T CB 1.640 70.519 68.868 0.018 0.000 0.992 200 T HN 0.302 nan 8.240 nan 0.000 0.483 201 S N 2.317 118.026 115.700 0.015 0.000 2.400 201 S HA -0.252 4.218 4.470 -0.000 0.000 0.234 201 S C 2.235 176.839 174.600 0.007 0.000 1.049 201 S CA 1.129 59.335 58.200 0.010 0.000 1.039 201 S CB -1.207 62.001 63.200 0.014 0.000 0.856 201 S HN 1.153 nan 8.310 nan 0.000 0.465 202 A N 1.277 124.102 122.820 0.008 0.000 2.168 202 A HA 0.202 4.522 4.320 -0.000 0.000 0.215 202 A C 2.162 179.750 177.584 0.007 0.000 1.152 202 A CA 0.666 52.709 52.037 0.010 0.000 0.716 202 A CB -0.274 18.735 19.000 0.014 0.000 0.794 202 A HN 0.607 nan 8.150 nan 0.000 0.465 203 R N -1.557 118.939 120.500 -0.007 0.000 2.432 203 R HA 0.405 4.745 4.340 -0.000 0.000 0.260 203 R C -0.295 175.978 176.300 -0.045 0.000 0.935 203 R CA -0.056 56.031 56.100 -0.023 0.000 1.080 203 R CB 0.339 30.611 30.300 -0.047 0.000 1.155 203 R HN 0.420 nan 8.270 nan 0.000 0.531 204 M N 0.106 119.688 119.600 -0.030 0.000 2.578 204 M HA 0.560 5.040 4.480 -0.000 0.000 0.321 204 M C -0.913 175.401 176.300 0.023 0.000 1.182 204 M CA -0.785 54.501 55.300 -0.025 0.000 0.965 204 M CB 2.400 34.977 32.600 -0.038 0.000 1.694 204 M HN -0.046 nan 8.290 nan 0.000 0.461 205 A N 2.516 125.380 122.820 0.073 0.000 2.402 205 A HA 0.631 4.950 4.320 -0.000 0.000 0.291 205 A C -1.432 176.247 177.584 0.158 0.000 1.051 205 A CA -0.573 51.509 52.037 0.075 0.000 0.716 205 A CB 1.014 20.017 19.000 0.004 0.000 1.223 205 A HN 0.757 nan 8.150 nan 0.000 0.425 206 L N 4.384 125.670 121.223 0.105 0.000 2.512 206 L HA 0.415 4.755 4.340 -0.000 0.000 0.247 206 L C -0.552 176.394 176.870 0.127 0.000 1.204 206 L CA -0.002 54.915 54.840 0.128 0.000 1.153 206 L CB 0.064 42.164 42.059 0.069 0.000 1.415 206 L HN 0.414 nan 8.230 nan 0.000 0.406 207 V N 2.094 122.114 119.914 0.178 0.000 2.614 207 V HA 0.716 4.836 4.120 -0.000 0.000 0.291 207 V C 0.936 177.126 176.094 0.161 0.000 1.049 207 V CA 0.077 62.439 62.300 0.104 0.000 1.038 207 V CB 0.785 32.561 31.823 -0.078 0.000 0.980 207 V HN 0.742 nan 8.190 nan 0.000 0.481 208 G N 4.155 113.005 108.800 0.084 0.000 2.719 208 G HA2 0.719 4.679 3.960 -0.000 0.000 0.298 208 G HA3 0.719 4.679 3.960 -0.000 0.000 0.298 208 G C -1.318 173.599 174.900 0.029 0.000 1.411 208 G CA -0.633 44.509 45.100 0.071 0.000 0.991 208 G HN 0.557 nan 8.290 nan 0.000 0.509 209 I N 0.440 121.025 120.570 0.025 0.000 2.750 209 I HA 0.560 4.730 4.170 -0.000 0.000 0.308 209 I C 1.302 177.407 176.117 -0.020 0.000 1.016 209 I CA -0.179 61.120 61.300 -0.001 0.000 1.098 209 I CB 2.011 40.018 38.000 0.011 0.000 1.279 209 I HN 0.947 nan 8.210 nan 0.000 0.454 210 G N 3.344 112.116 108.800 -0.048 0.000 2.283 210 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.280 210 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.280 210 G C -0.219 174.614 174.900 -0.111 0.000 1.029 210 G CA 0.503 45.552 45.100 -0.086 0.000 0.840 210 G HN 0.798 nan 8.290 nan 0.000 0.505 211 V N -4.885 114.969 119.914 -0.100 0.000 3.078 211 V HA 0.889 5.009 4.120 -0.000 0.000 0.311 211 V C -0.094 175.952 176.094 -0.080 0.000 1.138 211 V CA -2.057 60.192 62.300 -0.086 0.000 1.007 211 V CB 2.166 33.967 31.823 -0.035 0.000 1.045 211 V HN 0.168 nan 8.190 nan 0.000 0.432 212 K N 0.749 121.111 120.400 -0.065 0.000 2.234 212 K HA 0.318 4.638 4.320 -0.000 0.000 0.282 212 K C 0.713 177.340 176.600 0.046 0.000 1.039 212 K CA -0.099 56.172 56.287 -0.028 0.000 0.928 212 K CB 0.915 33.391 32.500 -0.039 0.000 1.039 212 K HN 1.008 nan 8.250 nan 0.000 0.470 213 H N 1.746 120.788 119.070 -0.048 0.000 2.457 213 H HA -0.117 4.439 4.556 -0.000 0.000 0.297 213 H C 1.511 176.822 175.328 -0.029 0.000 1.092 213 H CA 2.393 58.419 56.048 -0.036 0.000 1.309 213 H CB 0.383 30.127 29.762 -0.030 0.000 1.382 213 H HN 0.665 nan 8.280 nan 0.000 0.535 214 S N -0.617 115.078 115.700 -0.008 0.000 2.368 214 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 214 S C 1.720 176.276 174.600 -0.073 0.000 1.029 214 S CA 1.200 59.364 58.200 -0.061 0.000 0.988 214 S CB -0.009 63.178 63.200 -0.021 0.000 0.838 214 S HN 0.436 nan 8.310 nan 0.000 0.462 215 D N 1.843 122.210 120.400 -0.054 0.000 2.075 215 D HA -0.024 4.616 4.640 -0.000 0.000 0.196 215 D C 2.041 178.294 176.300 -0.079 0.000 0.985 215 D CA 0.987 54.952 54.000 -0.059 0.000 0.834 215 D CB -0.712 40.056 40.800 -0.052 0.000 0.987 215 D HN 0.308 nan 8.370 nan 0.000 0.452 216 L N 1.671 122.854 121.223 -0.067 0.000 2.051 216 L HA -0.236 4.104 4.340 -0.000 0.000 0.214 216 L C 2.191 178.999 176.870 -0.103 0.000 1.076 216 L CA 1.887 56.688 54.840 -0.064 0.000 0.758 216 L CB -0.557 41.503 42.059 0.003 0.000 0.890 216 L HN -0.044 nan 8.230 nan 0.000 0.433 217 K N -1.248 119.044 120.400 -0.181 0.000 1.973 217 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 217 K C 2.188 178.729 176.600 -0.099 0.000 1.045 217 K CA 1.647 57.817 56.287 -0.195 0.000 0.937 217 K CB -0.460 31.852 32.500 -0.314 0.000 0.721 217 K HN 0.465 nan 8.250 nan 0.000 0.438 218 Q N 0.598 120.349 119.800 -0.082 0.000 2.082 218 Q HA -0.206 4.134 4.340 -0.000 0.000 0.211 218 Q C 2.056 178.061 176.000 0.009 0.000 1.002 218 Q CA 2.517 58.305 55.803 -0.025 0.000 0.868 218 Q CB -0.198 28.531 28.738 -0.016 0.000 0.931 218 Q HN 0.304 nan 8.270 nan 0.000 0.414 219 V N 0.856 120.736 119.914 -0.057 0.000 2.295 219 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 219 V C 2.478 178.536 176.094 -0.060 0.000 1.049 219 V CA 1.811 64.021 62.300 -0.150 0.000 1.024 219 V CB -1.218 30.421 31.823 -0.306 0.000 0.648 219 V HN 0.504 nan 8.190 nan 0.000 0.447 220 A N 0.766 123.558 122.820 -0.047 0.000 1.940 220 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 220 A C 2.202 179.813 177.584 0.044 0.000 1.176 220 A CA 2.173 54.206 52.037 -0.006 0.000 0.631 220 A CB -0.409 18.579 19.000 -0.019 0.000 0.814 220 A HN 0.815 nan 8.150 nan 0.000 0.446 221 E N -0.640 119.589 120.200 0.048 0.000 2.060 221 E HA -0.151 4.199 4.350 -0.000 0.000 0.189 221 E C 1.913 178.570 176.600 0.097 0.000 0.974 221 E CA 0.832 57.265 56.400 0.056 0.000 0.808 221 E CB -0.524 29.191 29.700 0.024 0.000 0.768 221 E HN 0.737 nan 8.360 nan 0.000 0.453 222 Q N -0.399 119.499 119.800 0.163 0.000 2.291 222 Q HA -0.036 4.304 4.340 -0.000 0.000 0.205 222 Q C 1.223 177.303 176.000 0.134 0.000 0.970 222 Q CA 1.036 56.934 55.803 0.159 0.000 0.876 222 Q CB 0.003 28.868 28.738 0.211 0.000 0.935 222 Q HN 0.277 nan 8.270 nan 0.000 0.455 223 F N -0.269 119.667 119.950 -0.024 0.000 2.490 223 F HA 0.155 4.682 4.527 -0.000 0.000 0.280 223 F C 0.622 176.409 175.800 -0.022 0.000 1.030 223 F CA -0.530 57.456 58.000 -0.025 0.000 1.367 223 F CB -0.203 38.780 39.000 -0.028 0.000 1.131 223 F HN -0.097 nan 8.300 nan 0.000 0.632 224 L N 1.531 122.866 121.223 0.186 0.000 2.514 224 L HA 0.003 4.343 4.340 -0.000 0.000 0.280 224 L C 0.443 177.344 176.870 0.051 0.000 1.223 224 L CA 0.659 55.554 54.840 0.092 0.000 0.864 224 L CB -0.130 41.967 42.059 0.064 0.000 1.118 224 L HN 0.106 nan 8.230 nan 0.000 0.494 225 N N 1.642 120.362 118.700 0.033 0.000 2.683 225 N HA 0.320 5.060 4.740 -0.000 0.000 0.135 225 N C -0.310 175.208 175.510 0.013 0.000 1.546 225 N CA -0.544 52.514 53.050 0.014 0.000 1.140 225 N CB -0.356 38.132 38.487 0.002 0.000 1.077 225 N HN 0.496 nan 8.380 nan 0.000 0.390 226 I N 3.027 123.602 120.570 0.009 0.000 2.770 226 I HA -0.298 3.872 4.170 -0.000 0.000 0.144 226 I C 0.053 176.178 176.117 0.013 0.000 0.891 226 I CA 0.084 61.390 61.300 0.010 0.000 2.752 226 I CB 0.269 38.281 38.000 0.019 0.000 0.585 226 I HN 0.256 nan 8.210 nan 0.000 0.353 227 R N 5.346 125.851 120.500 0.008 0.000 2.944 227 R HA 0.119 4.459 4.340 -0.000 0.000 0.279 227 R C 0.770 177.077 176.300 0.011 0.000 1.048 227 R CA 0.559 56.664 56.100 0.008 0.000 1.196 227 R CB 0.105 30.407 30.300 0.004 0.000 1.134 227 R HN 0.829 nan 8.270 nan 0.000 0.525 228 S N -1.208 114.499 115.700 0.010 0.000 2.607 228 S HA 0.713 5.183 4.470 -0.000 0.000 0.272 228 S C 0.343 174.950 174.600 0.012 0.000 1.166 228 S CA -0.028 58.178 58.200 0.011 0.000 1.021 228 S CB 0.903 64.110 63.200 0.011 0.000 1.113 228 S HN 0.928 nan 8.310 nan 0.000 0.531 229 G N -1.260 107.549 108.800 0.014 0.000 2.770 229 G HA2 0.395 4.355 3.960 -0.000 0.000 0.686 229 G HA3 0.395 4.355 3.960 -0.000 0.000 0.686 229 G C 0.286 175.199 174.900 0.022 0.000 1.180 229 G CA -0.262 44.848 45.100 0.017 0.000 0.767 229 G HN 1.577 nan 8.290 nan 0.000 0.646 230 A N 0.971 123.809 122.820 0.031 0.000 2.277 230 A HA 0.448 4.768 4.320 -0.000 0.000 0.208 230 A C 3.008 180.620 177.584 0.047 0.000 1.202 230 A CA 2.226 54.290 52.037 0.046 0.000 0.762 230 A CB -0.954 18.082 19.000 0.060 0.000 0.770 230 A HN 3.001 nan 8.150 nan 0.000 0.487 231 G N -0.959 107.858 108.800 0.029 0.000 4.637 231 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.359 231 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.359 231 G C 0.551 175.474 174.900 0.038 0.000 1.577 231 G CA 1.244 46.357 45.100 0.022 0.000 1.463 231 G HN 1.124 nan 8.290 nan 0.000 0.849 232 T N 1.543 116.137 114.554 0.067 0.000 2.985 232 T HA 0.608 4.958 4.350 -0.000 0.000 0.315 232 T C -0.002 174.789 174.700 0.152 0.000 1.001 232 T CA 0.243 62.401 62.100 0.097 0.000 1.016 232 T CB 1.579 70.511 68.868 0.107 0.000 0.993 232 T HN 0.602 nan 8.240 nan 0.000 0.454 233 S N 2.289 118.050 115.700 0.102 0.000 2.560 233 S HA 0.205 4.675 4.470 -0.000 0.000 0.276 233 S C 0.770 175.397 174.600 0.046 0.000 1.350 233 S CA -0.251 58.001 58.200 0.085 0.000 1.024 233 S CB 0.609 63.836 63.200 0.045 0.000 0.864 233 S HN 0.699 nan 8.310 nan 0.000 0.536 234 S N 0.883 116.549 115.700 -0.057 0.000 2.541 234 S HA 0.556 5.026 4.470 -0.000 0.000 0.283 234 S C 0.029 174.550 174.600 -0.131 0.000 1.196 234 S CA -0.827 57.228 58.200 -0.242 0.000 1.062 234 S CB 0.592 63.435 63.200 -0.595 0.000 1.009 234 S HN 0.883 nan 8.310 nan 0.000 0.502 235 A N 5.900 128.654 122.820 -0.110 0.000 2.526 235 A HA 0.202 4.522 4.320 -0.000 0.000 0.267 235 A C 0.561 178.118 177.584 -0.045 0.000 1.095 235 A CA -0.001 52.006 52.037 -0.051 0.000 0.775 235 A CB -0.308 18.673 19.000 -0.032 0.000 1.036 235 A HN 0.839 nan 8.150 nan 0.000 0.510 236 K N 1.743 122.133 120.400 -0.017 0.000 2.569 236 K HA 0.036 4.356 4.320 -0.000 0.000 0.280 236 K C 0.574 177.194 176.600 0.034 0.000 0.984 236 K CA 0.784 57.074 56.287 0.006 0.000 1.064 236 K CB 0.156 32.666 32.500 0.017 0.000 0.866 236 K HN 0.755 nan 8.250 nan 0.000 0.492 237 A N 3.774 126.633 122.820 0.066 0.000 2.444 237 A HA 0.105 4.425 4.320 -0.000 0.000 0.287 237 A C 0.042 177.705 177.584 0.131 0.000 1.195 237 A CA -0.084 52.043 52.037 0.150 0.000 0.858 237 A CB -0.253 18.893 19.000 0.245 0.000 1.117 237 A HN 0.574 nan 8.150 nan 0.000 0.521 238 T N 2.888 117.511 114.554 0.116 0.000 2.806 238 T HA 0.323 4.673 4.350 -0.000 0.000 0.290 238 T C -0.283 174.445 174.700 0.047 0.000 0.966 238 T CA 0.168 62.317 62.100 0.082 0.000 1.060 238 T CB 0.421 69.329 68.868 0.066 0.000 0.927 238 T HN 0.499 nan 8.240 nan 0.000 0.485 239 Y N 2.240 122.472 120.300 -0.114 0.000 2.299 239 Y HA 0.332 4.882 4.550 -0.000 0.000 0.326 239 Y C 0.196 176.089 175.900 -0.012 0.000 1.164 239 Y CA -0.649 57.317 58.100 -0.223 0.000 1.234 239 Y CB 0.718 39.041 38.460 -0.228 0.000 1.219 239 Y HN 0.853 nan 8.280 nan 0.000 0.497 240 W N 4.149 125.431 121.300 -0.029 0.000 3.411 240 W HA 0.373 5.033 4.660 -0.000 0.000 0.247 240 W C 0.534 177.178 176.519 0.209 0.000 0.941 240 W CA 1.050 58.433 57.345 0.063 0.000 2.293 240 W CB -0.282 29.152 29.460 -0.044 0.000 1.210 240 W HN 0.787 nan 8.180 nan 0.000 0.584 241 G N 1.684 110.342 108.800 -0.236 0.000 2.871 241 G HA2 0.301 4.261 3.960 -0.000 0.000 0.262 241 G HA3 0.301 4.261 3.960 -0.000 0.000 0.262 241 G C -0.212 174.220 174.900 -0.781 0.000 1.126 241 G CA 0.072 45.015 45.100 -0.261 0.000 1.130 241 G HN 0.831 nan 8.290 nan 0.000 0.549 242 G N -0.364 107.665 108.800 -1.285 0.000 3.042 242 G HA2 0.932 4.892 3.960 -0.000 0.000 0.278 242 G HA3 0.932 4.892 3.960 -0.000 0.000 0.278 242 G C -0.386 174.120 174.900 -0.658 0.000 1.371 242 G CA -0.052 44.335 45.100 -1.189 0.000 1.009 242 G HN 0.951 nan 8.290 nan 0.000 0.523 243 E N -1.244 118.720 120.200 -0.394 0.000 2.227 243 E HA 0.662 5.012 4.350 -0.000 0.000 0.268 243 E C -1.383 175.132 176.600 -0.142 0.000 0.907 243 E CA -0.896 55.366 56.400 -0.229 0.000 0.786 243 E CB 2.653 32.261 29.700 -0.152 0.000 1.191 243 E HN 0.283 nan 8.360 nan 0.000 0.411 244 I N 2.330 122.828 120.570 -0.119 0.000 2.493 244 I HA 0.312 4.482 4.170 -0.000 0.000 0.279 244 I C -0.645 175.416 176.117 -0.093 0.000 1.045 244 I CA -0.628 60.634 61.300 -0.063 0.000 1.106 244 I CB 1.450 39.435 38.000 -0.024 0.000 1.216 244 I HN 0.388 nan 8.210 nan 0.000 0.459 245 R N 4.648 125.085 120.500 -0.105 0.000 2.295 245 R HA 0.354 4.694 4.340 -0.000 0.000 0.324 245 R C -0.351 175.904 176.300 -0.075 0.000 0.968 245 R CA -0.490 55.531 56.100 -0.132 0.000 0.837 245 R CB 1.783 31.940 30.300 -0.239 0.000 1.133 245 R HN 0.461 nan 8.270 nan 0.000 0.450 246 E N 3.199 123.365 120.200 -0.058 0.000 2.121 246 E HA 0.035 4.385 4.350 -0.000 0.000 0.255 246 E C -1.059 175.534 176.600 -0.012 0.000 0.906 246 E CA -0.755 55.631 56.400 -0.023 0.000 0.745 246 E CB 1.077 30.769 29.700 -0.014 0.000 1.155 246 E HN 0.307 nan 8.360 nan 0.000 0.424 247 Q N 3.185 122.982 119.800 -0.004 0.000 2.297 247 Q HA 0.017 4.357 4.340 -0.000 0.000 0.267 247 Q C -0.075 175.944 176.000 0.030 0.000 1.006 247 Q CA 0.804 56.614 55.803 0.011 0.000 0.896 247 Q CB 0.290 29.036 28.738 0.014 0.000 1.186 247 Q HN 0.719 nan 8.270 nan 0.000 0.392 248 N N 2.214 120.943 118.700 0.048 0.000 2.081 248 N HA 0.174 4.914 4.740 -0.000 0.000 0.230 248 N C 0.790 176.355 175.510 0.091 0.000 1.351 248 N CA 0.007 53.099 53.050 0.070 0.000 0.840 248 N CB 0.519 39.055 38.487 0.081 0.000 1.189 248 N HN 0.730 nan 8.380 nan 0.000 0.503 249 G N 1.267 110.114 108.800 0.078 0.000 2.270 249 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.268 249 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.268 249 G C 0.103 175.060 174.900 0.095 0.000 0.982 249 G CA 0.911 46.053 45.100 0.070 0.000 0.628 249 G HN 0.702 nan 8.290 nan 0.000 0.544 250 H N 1.669 120.756 119.070 0.028 0.000 2.998 250 H HA 0.208 4.764 4.556 -0.000 0.000 0.353 250 H C 2.192 177.543 175.328 0.039 0.000 1.099 250 H CA 1.229 57.299 56.048 0.035 0.000 1.393 250 H CB 0.818 30.606 29.762 0.043 0.000 1.343 250 H HN 0.370 nan 8.280 nan 0.000 0.609 251 S N 4.062 119.847 115.700 0.142 0.000 2.399 251 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 251 S C 1.040 175.750 174.600 0.184 0.000 1.022 251 S CA 0.591 58.869 58.200 0.130 0.000 0.983 251 S CB 0.093 63.316 63.200 0.038 0.000 0.803 251 S HN 0.427 nan 8.310 nan 0.000 0.480 252 L N 1.317 122.727 121.223 0.311 0.000 2.334 252 L HA 0.652 4.991 4.340 -0.000 0.000 0.273 252 L C -0.912 176.049 176.870 0.151 0.000 1.013 252 L CA -1.095 53.849 54.840 0.174 0.000 0.816 252 L CB 1.883 44.031 42.059 0.148 0.000 1.278 252 L HN -0.097 nan 8.230 nan 0.000 0.431 253 V N 1.406 121.363 119.914 0.071 0.000 2.347 253 V HA 0.316 4.435 4.120 -0.000 0.000 0.280 253 V C -0.100 176.023 176.094 0.047 0.000 1.021 253 V CA -0.488 61.860 62.300 0.079 0.000 0.847 253 V CB 0.804 32.659 31.823 0.052 0.000 0.990 253 V HN 0.583 nan 8.190 nan 0.000 0.444 254 H N 3.196 122.296 119.070 0.049 0.000 2.472 254 H HA 0.795 5.351 4.556 -0.000 0.000 0.335 254 H C -0.030 175.355 175.328 0.096 0.000 1.136 254 H CA -0.173 55.976 56.048 0.168 0.000 1.264 254 H CB 2.201 32.074 29.762 0.186 0.000 1.486 254 H HN 0.760 nan 8.280 nan 0.000 0.517 255 A N 1.314 124.282 122.820 0.247 0.000 2.566 255 A HA 0.639 4.959 4.320 -0.000 0.000 0.297 255 A C -1.498 176.005 177.584 -0.134 0.000 1.059 255 A CA -0.277 51.763 52.037 0.006 0.000 0.691 255 A CB 1.520 20.567 19.000 0.080 0.000 1.282 255 A HN 0.743 nan 8.150 nan 0.000 0.401 256 A N 1.324 123.918 122.820 -0.376 0.000 2.414 256 A HA 0.666 4.986 4.320 -0.000 0.000 0.286 256 A C -1.222 176.101 177.584 -0.434 0.000 1.073 256 A CA -0.393 51.345 52.037 -0.498 0.000 0.727 256 A CB 1.222 19.710 19.000 -0.853 0.000 1.215 256 A HN 1.464 nan 8.150 nan 0.000 0.430 257 V N 3.779 123.327 119.914 -0.609 0.000 2.384 257 V HA 0.660 4.780 4.120 -0.000 0.000 0.287 257 V C 0.192 176.093 176.094 -0.322 0.000 1.020 257 V CA -0.237 61.775 62.300 -0.481 0.000 0.850 257 V CB 1.036 32.515 31.823 -0.574 0.000 0.987 257 V HN 1.230 nan 8.190 nan 0.000 0.436 258 V N 2.363 122.186 119.914 -0.152 0.000 3.156 258 V HA 0.930 5.050 4.120 -0.000 0.000 0.310 258 V C -0.449 175.575 176.094 -0.118 0.000 1.234 258 V CA -0.466 61.824 62.300 -0.018 0.000 1.065 258 V CB 2.472 34.387 31.823 0.154 0.000 1.088 258 V HN 0.691 nan 8.190 nan 0.000 0.451 259 T N 0.050 114.572 114.554 -0.053 0.000 2.841 259 T HA 0.475 4.825 4.350 -0.000 0.000 0.296 259 T C -0.843 173.928 174.700 0.119 0.000 1.166 259 T CA -0.477 61.604 62.100 -0.032 0.000 1.007 259 T CB 1.780 70.475 68.868 -0.289 0.000 1.253 259 T HN 1.155 nan 8.240 nan 0.000 0.511 260 E N 0.323 120.647 120.200 0.207 0.000 2.608 260 E HA 0.333 4.683 4.350 -0.000 0.000 0.259 260 E C 0.629 177.209 176.600 -0.033 0.000 0.951 260 E CA 0.542 57.044 56.400 0.172 0.000 0.945 260 E CB 0.006 29.699 29.700 -0.012 0.000 0.916 260 E HN 0.737 nan 8.360 nan 0.000 0.477 261 G N 2.739 111.461 108.800 -0.130 0.000 3.194 261 G HA2 0.687 4.647 3.960 -0.000 0.000 0.160 261 G HA3 0.687 4.647 3.960 -0.000 0.000 0.160 261 G C -0.747 173.945 174.900 -0.346 0.000 1.267 261 G CA -0.095 44.725 45.100 -0.467 0.000 0.962 261 G HN 0.750 nan 8.290 nan 0.000 0.612 262 A N -1.382 121.198 122.820 -0.400 0.000 2.313 262 A HA 0.872 5.192 4.320 -0.000 0.000 0.323 262 A C 0.169 177.703 177.584 -0.084 0.000 1.133 262 A CA 0.213 52.158 52.037 -0.153 0.000 0.847 262 A CB 1.107 20.065 19.000 -0.070 0.000 1.308 262 A HN 1.625 nan 8.150 nan 0.000 0.475 263 A N -0.459 122.351 122.820 -0.018 0.000 2.256 263 A HA 0.610 4.930 4.320 -0.000 0.000 0.318 263 A C -0.187 177.402 177.584 0.009 0.000 1.103 263 A CA -0.461 51.584 52.037 0.013 0.000 0.860 263 A CB 0.305 19.326 19.000 0.036 0.000 1.182 263 A HN 1.117 nan 8.150 nan 0.000 0.501 264 V N 1.279 121.211 119.914 0.029 0.000 2.450 264 V HA 0.433 4.552 4.120 -0.000 0.000 0.281 264 V C 1.466 177.575 176.094 0.024 0.000 1.019 264 V CA 1.856 64.171 62.300 0.027 0.000 1.062 264 V CB -0.251 31.602 31.823 0.050 0.000 0.979 264 V HN 1.845 nan 8.190 nan 0.000 0.477 265 G N 4.074 112.883 108.800 0.014 0.000 2.279 265 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.223 265 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.223 265 G C 0.620 175.527 174.900 0.011 0.000 1.015 265 G CA 0.178 45.284 45.100 0.010 0.000 0.621 265 G HN 0.981 nan 8.290 nan 0.000 0.506 266 S N 1.063 116.774 115.700 0.018 0.000 2.552 266 S HA 0.512 4.982 4.470 -0.000 0.000 0.289 266 S C 1.774 176.387 174.600 0.022 0.000 1.304 266 S CA 0.817 59.030 58.200 0.022 0.000 1.063 266 S CB 1.073 64.292 63.200 0.031 0.000 0.848 266 S HN 1.692 nan 8.310 nan 0.000 0.499 267 A N 3.469 126.298 122.820 0.014 0.000 2.168 267 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 267 A C 1.904 179.497 177.584 0.015 0.000 1.152 267 A CA 1.315 53.356 52.037 0.007 0.000 0.716 267 A CB -0.544 18.453 19.000 -0.004 0.000 0.794 267 A HN 0.995 nan 8.150 nan 0.000 0.465 268 E N 0.129 120.352 120.200 0.037 0.000 2.158 268 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 268 E C 1.965 178.653 176.600 0.146 0.000 0.982 268 E CA 0.793 57.230 56.400 0.062 0.000 0.823 268 E CB -0.238 29.516 29.700 0.091 0.000 0.766 268 E HN 0.502 nan 8.360 nan 0.000 0.468 269 A N 1.496 124.399 122.820 0.139 0.000 1.972 269 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 269 A C 1.839 179.510 177.584 0.144 0.000 1.169 269 A CA 1.493 53.629 52.037 0.164 0.000 0.635 269 A CB -0.581 18.451 19.000 0.052 0.000 0.810 269 A HN 0.314 nan 8.150 nan 0.000 0.446 270 N N 0.576 119.317 118.700 0.069 0.000 2.381 270 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 270 N C 1.818 177.343 175.510 0.025 0.000 1.025 270 N CA 1.240 54.313 53.050 0.038 0.000 0.888 270 N CB -0.437 38.053 38.487 0.005 0.000 0.965 270 N HN 0.514 nan 8.380 nan 0.000 0.438 271 A N 1.127 123.940 122.820 -0.013 0.000 1.845 271 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 271 A C 1.973 179.448 177.584 -0.182 0.000 1.195 271 A CA 1.012 52.962 52.037 -0.144 0.000 0.616 271 A CB -0.986 17.837 19.000 -0.294 0.000 0.832 271 A HN 0.138 nan 8.150 nan 0.000 0.443 272 F N 0.899 120.749 119.950 -0.166 0.000 2.095 272 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 272 F C 2.824 178.597 175.800 -0.044 0.000 1.104 272 F CA 1.675 59.531 58.000 -0.239 0.000 1.232 272 F CB -0.705 38.083 39.000 -0.354 0.000 0.987 272 F HN 0.112 nan 8.300 nan 0.000 0.475 273 S N -0.313 115.486 115.700 0.165 0.000 2.440 273 S HA -0.148 4.322 4.470 -0.000 0.000 0.240 273 S C 2.081 176.710 174.600 0.049 0.000 1.014 273 S CA 1.178 59.422 58.200 0.073 0.000 0.980 273 S CB -0.406 62.837 63.200 0.071 0.000 0.775 273 S HN 0.158 nan 8.310 nan 0.000 0.499 274 V N 0.595 120.554 119.914 0.074 0.000 2.672 274 V HA 0.105 4.225 4.120 -0.000 0.000 0.242 274 V C 1.892 178.042 176.094 0.093 0.000 1.059 274 V CA 0.728 63.096 62.300 0.113 0.000 1.081 274 V CB -0.289 31.569 31.823 0.058 0.000 0.752 274 V HN 0.405 nan 8.190 nan 0.000 0.472 275 L N 0.409 121.655 121.223 0.038 0.000 2.353 275 L HA -0.131 4.209 4.340 -0.000 0.000 0.220 275 L C 2.178 179.173 176.870 0.208 0.000 1.133 275 L CA 1.877 56.758 54.840 0.069 0.000 0.798 275 L CB -0.781 41.239 42.059 -0.066 0.000 0.922 275 L HN 0.399 nan 8.230 nan 0.000 0.445 276 Q N -1.216 118.702 119.800 0.197 0.000 1.965 276 Q HA -0.226 4.114 4.340 -0.000 0.000 0.200 276 Q C 2.080 178.112 176.000 0.052 0.000 0.981 276 Q CA 1.776 57.663 55.803 0.140 0.000 0.834 276 Q CB -0.198 28.503 28.738 -0.063 0.000 0.900 276 Q HN 0.618 nan 8.270 nan 0.000 0.426 277 H N -0.611 118.540 119.070 0.135 0.000 2.489 277 H HA -0.077 4.479 4.556 -0.000 0.000 0.293 277 H C 2.137 177.515 175.328 0.084 0.000 1.066 277 H CA 1.286 57.393 56.048 0.097 0.000 1.305 277 H CB -0.015 29.792 29.762 0.075 0.000 1.386 277 H HN 0.166 nan 8.280 nan 0.000 0.551 278 V N 0.765 120.793 119.914 0.189 0.000 2.515 278 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 278 V C 2.476 178.635 176.094 0.108 0.000 1.058 278 V CA 1.087 63.462 62.300 0.124 0.000 1.064 278 V CB -0.345 31.530 31.823 0.087 0.000 0.675 278 V HN 0.235 nan 8.190 nan 0.000 0.461 279 L N 0.047 121.343 121.223 0.122 0.000 2.509 279 L HA 0.410 4.749 4.340 -0.000 0.000 0.222 279 L C 1.050 177.988 176.870 0.113 0.000 1.123 279 L CA 0.807 55.707 54.840 0.101 0.000 0.856 279 L CB -0.069 42.050 42.059 0.100 0.000 0.985 279 L HN 0.508 nan 8.230 nan 0.000 0.456 280 G N 0.601 109.483 108.800 0.137 0.000 3.269 280 G HA2 0.033 3.993 3.960 -0.000 0.000 0.668 280 G HA3 0.033 3.993 3.960 -0.000 0.000 0.668 280 G C -0.228 174.758 174.900 0.143 0.000 1.100 280 G CA -0.367 44.826 45.100 0.155 0.000 0.940 280 G HN 0.276 nan 8.290 nan 0.000 0.438 281 A N 1.673 124.587 122.820 0.158 0.000 3.215 281 A HA 1.001 5.321 4.320 -0.000 0.000 0.320 281 A C 1.252 178.910 177.584 0.124 0.000 1.084 281 A CA 0.917 53.028 52.037 0.123 0.000 0.969 281 A CB 0.004 19.053 19.000 0.082 0.000 1.064 281 A HN 2.875 nan 8.150 nan 0.000 0.513 282 G N 0.852 109.718 108.800 0.109 0.000 2.440 282 G HA2 0.216 4.176 3.960 -0.000 0.000 0.684 282 G HA3 0.216 4.176 3.960 -0.000 0.000 0.684 282 G C -3.340 171.626 174.900 0.109 0.000 1.309 282 G CA -0.400 44.754 45.100 0.090 0.000 0.931 282 G HN 0.533 nan 8.290 nan 0.000 0.612 283 P HA 0.693 nan 4.420 nan 0.000 0.287 283 P C 0.383 177.710 177.300 0.045 0.000 1.279 283 P CA -0.792 62.352 63.100 0.072 0.000 0.867 283 P CB 1.683 33.425 31.700 0.070 0.000 1.127 284 L N 0.055 121.294 121.223 0.027 0.000 3.039 284 L HA 0.417 4.757 4.340 -0.000 0.000 0.269 284 L C 0.491 177.363 176.870 0.004 0.000 1.169 284 L CA 0.105 54.955 54.840 0.016 0.000 0.986 284 L CB 0.257 42.323 42.059 0.012 0.000 1.377 284 L HN 0.221 nan 8.230 nan 0.000 0.575 285 I N 0.845 121.414 120.570 -0.002 0.000 2.439 285 I HA 0.214 4.384 4.170 -0.000 0.000 0.285 285 I C -0.030 176.082 176.117 -0.009 0.000 1.021 285 I CA -0.621 60.673 61.300 -0.009 0.000 1.091 285 I CB 2.012 40.000 38.000 -0.021 0.000 1.242 285 I HN -0.001 nan 8.210 nan 0.000 0.439 286 K N 6.999 127.396 120.400 -0.005 0.000 2.466 286 K HA 0.039 4.358 4.320 -0.000 0.000 0.278 286 K C 0.297 176.891 176.600 -0.009 0.000 1.048 286 K CA 0.453 56.737 56.287 -0.004 0.000 1.088 286 K CB 0.239 32.737 32.500 -0.003 0.000 0.884 286 K HN 0.629 nan 8.250 nan 0.000 0.478 287 R N 1.104 121.600 120.500 -0.008 0.000 3.651 287 R HA -0.168 4.172 4.340 -0.000 0.000 0.292 287 R C 0.511 176.796 176.300 -0.025 0.000 1.161 287 R CA 0.488 56.581 56.100 -0.012 0.000 0.787 287 R CB -2.327 27.966 30.300 -0.011 0.000 1.249 287 R HN 0.896 nan 8.270 nan 0.000 0.476 288 G N -0.613 108.168 108.800 -0.032 0.000 2.553 288 G HA2 0.269 4.229 3.960 -0.000 0.000 0.278 288 G HA3 0.269 4.229 3.960 -0.000 0.000 0.278 288 G C 0.617 175.435 174.900 -0.136 0.000 1.349 288 G CA 0.291 45.351 45.100 -0.067 0.000 1.037 288 G HN 0.130 nan 8.290 nan 0.000 0.508 289 S N -2.090 113.492 115.700 -0.196 0.000 2.549 289 S HA 0.179 4.649 4.470 -0.000 0.000 0.225 289 S C 0.840 175.152 174.600 -0.480 0.000 1.039 289 S CA 0.978 58.975 58.200 -0.338 0.000 0.942 289 S CB -0.141 62.937 63.200 -0.203 0.000 0.881 289 S HN 1.026 nan 8.310 nan 0.000 0.503 290 S N 1.137 116.670 115.700 -0.277 0.000 3.267 290 S HA -0.109 4.361 4.470 -0.000 0.000 0.389 290 S C 0.764 175.263 174.600 -0.169 0.000 0.863 290 S CA 0.424 58.511 58.200 -0.188 0.000 1.354 290 S CB -1.443 61.679 63.200 -0.131 0.000 1.008 290 S HN 0.472 nan 8.310 nan 0.000 0.602 291 V N 1.328 121.179 119.914 -0.104 0.000 2.871 291 V HA -0.084 4.036 4.120 -0.000 0.000 0.256 291 V C 2.026 178.107 176.094 -0.020 0.000 1.082 291 V CA 1.813 64.074 62.300 -0.066 0.000 1.105 291 V CB -0.544 31.247 31.823 -0.052 0.000 0.713 291 V HN 0.809 nan 8.190 nan 0.000 0.473 292 T N -0.076 114.473 114.554 -0.008 0.000 3.361 292 T HA 0.022 4.371 4.350 -0.000 0.000 0.251 292 T C 0.778 175.508 174.700 0.051 0.000 1.131 292 T CA 0.662 62.773 62.100 0.019 0.000 1.001 292 T CB -0.230 68.650 68.868 0.019 0.000 1.003 292 T HN 0.323 nan 8.240 nan 0.000 0.558 293 S N 1.208 116.942 115.700 0.057 0.000 2.622 293 S HA 0.288 4.758 4.470 -0.000 0.000 0.283 293 S C 1.240 175.904 174.600 0.107 0.000 1.197 293 S CA -0.884 57.383 58.200 0.112 0.000 1.146 293 S CB 0.254 63.567 63.200 0.189 0.000 1.007 293 S HN 0.021 nan 8.310 nan 0.000 0.478 294 K N 2.870 123.319 120.400 0.081 0.000 2.001 294 K HA -0.122 4.198 4.320 -0.000 0.000 0.214 294 K C 1.826 178.467 176.600 0.068 0.000 1.050 294 K CA 1.199 57.521 56.287 0.057 0.000 0.934 294 K CB -0.764 31.759 32.500 0.039 0.000 0.718 294 K HN 0.585 nan 8.250 nan 0.000 0.443 295 L N 0.657 121.922 121.223 0.069 0.000 1.963 295 L HA -0.256 4.084 4.340 -0.000 0.000 0.220 295 L C 2.378 179.330 176.870 0.138 0.000 1.076 295 L CA 1.816 56.683 54.840 0.045 0.000 0.772 295 L CB -1.015 41.059 42.059 0.025 0.000 0.892 295 L HN 0.176 nan 8.230 nan 0.000 0.435 296 Y N 0.362 120.703 120.300 0.069 0.000 1.974 296 Y HA -0.347 4.203 4.550 -0.000 0.000 0.255 296 Y C 2.782 178.771 175.900 0.149 0.000 1.125 296 Y CA 2.291 60.479 58.100 0.147 0.000 1.085 296 Y CB -0.934 37.572 38.460 0.077 0.000 0.957 296 Y HN 0.355 nan 8.280 nan 0.000 0.484 297 Q N -0.470 119.509 119.800 0.298 0.000 2.197 297 Q HA -0.219 4.121 4.340 -0.000 0.000 0.211 297 Q C 2.444 178.508 176.000 0.107 0.000 0.993 297 Q CA 1.619 57.504 55.803 0.136 0.000 0.883 297 Q CB -1.191 27.573 28.738 0.043 0.000 0.916 297 Q HN 0.698 nan 8.270 nan 0.000 0.418 298 G N 0.040 108.891 108.800 0.084 0.000 2.450 298 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 298 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 298 G C 1.566 176.445 174.900 -0.036 0.000 1.130 298 G CA 0.981 46.088 45.100 0.011 0.000 0.760 298 G HN 0.286 nan 8.290 nan 0.000 0.557 299 V N 1.078 120.976 119.914 -0.026 0.000 2.446 299 V HA 0.059 4.179 4.120 -0.000 0.000 0.244 299 V C 3.208 179.136 176.094 -0.277 0.000 1.039 299 V CA 1.471 63.633 62.300 -0.230 0.000 1.045 299 V CB -0.570 31.000 31.823 -0.421 0.000 0.681 299 V HN 0.417 nan 8.190 nan 0.000 0.459 300 A N 0.079 122.879 122.820 -0.032 0.000 2.076 300 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 300 A C 1.935 179.498 177.584 -0.036 0.000 1.160 300 A CA 1.467 53.527 52.037 0.037 0.000 0.653 300 A CB -0.442 18.684 19.000 0.210 0.000 0.801 300 A HN 0.579 nan 8.150 nan 0.000 0.455 301 K N -0.829 119.544 120.400 -0.046 0.000 2.627 301 K HA 0.400 4.720 4.320 -0.000 0.000 0.212 301 K C 0.779 177.331 176.600 -0.079 0.000 1.041 301 K CA 0.370 56.627 56.287 -0.049 0.000 1.205 301 K CB 0.052 32.533 32.500 -0.032 0.000 0.936 301 K HN 0.449 nan 8.250 nan 0.000 0.489 302 A N -0.138 122.608 122.820 -0.124 0.000 1.827 302 A HA 0.033 4.353 4.320 -0.000 0.000 0.196 302 A C 0.667 178.143 177.584 -0.180 0.000 1.833 302 A CA -0.040 51.914 52.037 -0.138 0.000 1.363 302 A CB 0.579 19.490 19.000 -0.149 0.000 1.439 302 A HN 0.179 nan 8.150 nan 0.000 0.391 303 T N -0.434 113.968 114.554 -0.252 0.000 2.928 303 T HA 0.456 4.806 4.350 -0.000 0.000 0.284 303 T C 1.162 175.735 174.700 -0.212 0.000 1.008 303 T CA 0.777 62.698 62.100 -0.299 0.000 1.057 303 T CB 1.490 70.095 68.868 -0.437 0.000 1.018 303 T HN 0.490 nan 8.240 nan 0.000 0.493 304 T N 2.140 116.536 114.554 -0.263 0.000 3.038 304 T HA 0.242 4.591 4.350 -0.000 0.000 0.244 304 T C 0.521 175.181 174.700 -0.066 0.000 1.016 304 T CA -0.008 62.000 62.100 -0.153 0.000 1.098 304 T CB 0.109 68.874 68.868 -0.172 0.000 0.954 304 T HN 0.520 nan 8.240 nan 0.000 0.469 305 Q N 1.704 121.450 119.800 -0.089 0.000 2.212 305 Q HA 0.452 4.792 4.340 -0.000 0.000 0.238 305 Q C -2.562 173.548 176.000 0.183 0.000 0.955 305 Q CA -2.345 53.504 55.803 0.077 0.000 0.906 305 Q CB 0.577 29.427 28.738 0.186 0.000 1.215 305 Q HN 0.257 nan 8.270 nan 0.000 0.478 306 P HA -0.034 nan 4.420 nan 0.000 0.264 306 P C -0.917 176.523 177.300 0.234 0.000 1.183 306 P CA 0.641 63.843 63.100 0.170 0.000 0.763 306 P CB 0.160 31.910 31.700 0.083 0.000 0.807 307 F N 0.146 120.091 119.950 -0.008 0.000 3.215 307 F HA 0.768 5.295 4.527 -0.000 0.000 0.326 307 F C -1.954 173.761 175.800 -0.142 0.000 1.189 307 F CA -1.009 56.953 58.000 -0.064 0.000 0.905 307 F CB 1.449 40.416 39.000 -0.055 0.000 1.485 307 F HN 0.228 nan 8.300 nan 0.000 0.508 308 D N 0.634 120.615 120.400 -0.699 0.000 2.746 308 D HA 0.609 5.249 4.640 -0.000 0.000 0.211 308 D C -1.858 174.207 176.300 -0.392 0.000 1.242 308 D CA 0.099 53.543 54.000 -0.927 0.000 0.790 308 D CB 1.913 42.359 40.800 -0.589 0.000 1.744 308 D HN 1.147 nan 8.370 nan 0.000 0.520 309 A N 1.753 124.306 122.820 -0.445 0.000 2.515 309 A HA 0.908 5.228 4.320 -0.000 0.000 0.298 309 A C -0.933 176.557 177.584 -0.158 0.000 1.059 309 A CA -0.451 51.504 52.037 -0.136 0.000 0.698 309 A CB 1.984 21.019 19.000 0.058 0.000 1.289 309 A HN 0.468 nan 8.150 nan 0.000 0.404 310 S N -0.897 114.796 115.700 -0.012 0.000 2.643 310 S HA 0.751 5.221 4.470 -0.000 0.000 0.270 310 S C -0.538 174.140 174.600 0.130 0.000 1.166 310 S CA -0.036 58.187 58.200 0.038 0.000 0.815 310 S CB 1.660 64.860 63.200 -0.000 0.000 1.139 310 S HN 1.869 nan 8.310 nan 0.000 0.472 311 A N 1.273 124.155 122.820 0.105 0.000 2.309 311 A HA 0.668 4.988 4.320 -0.000 0.000 0.290 311 A C -0.882 176.760 177.584 0.097 0.000 1.206 311 A CA -0.125 51.951 52.037 0.065 0.000 0.850 311 A CB -0.404 18.624 19.000 0.047 0.000 1.118 311 A HN 0.587 nan 8.150 nan 0.000 0.523 312 F N 3.179 123.032 119.950 -0.161 0.000 2.404 312 F HA 0.617 5.144 4.527 -0.000 0.000 0.339 312 F C -0.128 175.562 175.800 -0.182 0.000 1.105 312 F CA -0.922 57.007 58.000 -0.118 0.000 1.087 312 F CB 1.213 40.160 39.000 -0.089 0.000 1.143 312 F HN 0.605 nan 8.300 nan 0.000 0.491 313 N N 4.423 122.733 118.700 -0.651 0.000 2.537 313 N HA 0.555 5.295 4.740 -0.000 0.000 0.281 313 N C -2.271 172.896 175.510 -0.572 0.000 1.097 313 N CA -0.447 52.304 53.050 -0.499 0.000 0.964 313 N CB 1.684 40.163 38.487 -0.014 0.000 1.588 313 N HN 0.336 nan 8.380 nan 0.000 0.511 314 V N 1.779 121.313 119.914 -0.633 0.000 2.789 314 V HA 0.682 4.801 4.120 -0.000 0.000 0.311 314 V C -0.843 174.926 176.094 -0.541 0.000 1.073 314 V CA -0.975 60.977 62.300 -0.580 0.000 0.921 314 V CB 2.141 33.538 31.823 -0.709 0.000 1.009 314 V HN 0.644 nan 8.190 nan 0.000 0.426 315 N N 2.208 120.608 118.700 -0.500 0.000 2.491 315 N HA 0.530 5.270 4.740 -0.000 0.000 0.274 315 N C -1.503 173.842 175.510 -0.276 0.000 1.023 315 N CA -0.280 52.571 53.050 -0.331 0.000 0.902 315 N CB 1.818 40.213 38.487 -0.153 0.000 1.267 315 N HN 0.756 nan 8.380 nan 0.000 0.503 316 Y N 0.010 120.306 120.300 -0.006 0.000 2.457 316 Y HA 0.119 4.669 4.550 -0.000 0.000 0.333 316 Y C 2.022 177.936 175.900 0.023 0.000 1.119 316 Y CA -0.896 57.213 58.100 0.015 0.000 1.143 316 Y CB 1.571 40.035 38.460 0.008 0.000 1.230 316 Y HN 0.530 nan 8.280 nan 0.000 0.469 317 S N 0.281 116.111 115.700 0.216 0.000 2.381 317 S HA -0.298 4.172 4.470 -0.000 0.000 0.230 317 S C 0.867 175.529 174.600 0.103 0.000 1.052 317 S CA 2.216 60.492 58.200 0.127 0.000 1.068 317 S CB -0.395 62.870 63.200 0.108 0.000 0.918 317 S HN 0.874 nan 8.310 nan 0.000 0.448 318 D N -0.044 120.424 120.400 0.113 0.000 2.593 318 D HA 0.555 5.195 4.640 -0.000 0.000 0.241 318 D C 0.137 176.512 176.300 0.125 0.000 1.257 318 D CA 0.015 54.072 54.000 0.094 0.000 0.828 318 D CB 0.369 41.209 40.800 0.066 0.000 1.049 318 D HN 0.350 nan 8.370 nan 0.000 0.490 319 S N -2.113 113.682 115.700 0.157 0.000 2.621 319 S HA 0.647 5.116 4.470 -0.000 0.000 0.271 319 S C -1.333 173.359 174.600 0.152 0.000 1.131 319 S CA -0.251 58.053 58.200 0.173 0.000 0.962 319 S CB 0.707 64.073 63.200 0.276 0.000 1.199 319 S HN 0.828 nan 8.310 nan 0.000 0.474 320 G N 0.019 108.895 108.800 0.126 0.000 2.328 320 G HA2 0.532 4.492 3.960 -0.000 0.000 0.295 320 G HA3 0.532 4.492 3.960 -0.000 0.000 0.295 320 G C -2.453 172.411 174.900 -0.060 0.000 1.413 320 G CA -0.489 44.572 45.100 -0.063 0.000 0.817 320 G HN 0.794 nan 8.290 nan 0.000 0.546 321 L N -0.565 120.542 121.223 -0.193 0.000 2.350 321 L HA 0.912 5.252 4.340 -0.000 0.000 0.260 321 L C -1.357 175.419 176.870 -0.156 0.000 1.015 321 L CA -0.993 53.781 54.840 -0.110 0.000 0.821 321 L CB 2.720 44.771 42.059 -0.013 0.000 1.370 321 L HN 0.683 nan 8.230 nan 0.000 0.416 322 F N 0.361 120.217 119.950 -0.158 0.000 2.654 322 F HA 0.706 5.233 4.527 -0.000 0.000 0.314 322 F C -0.365 175.608 175.800 0.288 0.000 1.116 322 F CA 0.190 58.160 58.000 -0.051 0.000 1.017 322 F CB 1.881 40.809 39.000 -0.121 0.000 1.285 322 F HN 0.536 nan 8.300 nan 0.000 0.448 323 G N 3.029 111.572 108.800 -0.430 0.000 2.356 323 G HA2 0.418 4.378 3.960 -0.000 0.000 0.281 323 G HA3 0.418 4.378 3.960 -0.000 0.000 0.281 323 G C -2.054 172.767 174.900 -0.131 0.000 1.246 323 G CA -0.141 44.952 45.100 -0.012 0.000 0.889 323 G HN 1.055 nan 8.290 nan 0.000 0.486 324 F N -0.890 119.090 119.950 0.051 0.000 2.598 324 F HA 0.879 5.406 4.527 -0.000 0.000 0.327 324 F C -0.921 174.949 175.800 0.117 0.000 1.057 324 F CA -2.010 56.016 58.000 0.044 0.000 0.957 324 F CB 1.900 40.899 39.000 -0.001 0.000 1.278 324 F HN 0.621 nan 8.300 nan 0.000 0.484 325 Y N 1.842 122.275 120.300 0.223 0.000 2.346 325 Y HA 0.501 5.050 4.550 -0.000 0.000 0.332 325 Y C -0.610 175.362 175.900 0.121 0.000 0.985 325 Y CA -0.833 57.305 58.100 0.063 0.000 1.112 325 Y CB 1.722 40.124 38.460 -0.097 0.000 1.170 325 Y HN 1.066 nan 8.280 nan 0.000 0.447 326 T N 3.622 118.510 114.554 0.558 0.000 2.937 326 T HA 0.779 5.129 4.350 -0.000 0.000 0.283 326 T C -0.803 173.930 174.700 0.055 0.000 1.012 326 T CA -0.740 61.495 62.100 0.224 0.000 0.997 326 T CB 2.186 71.191 68.868 0.228 0.000 1.136 326 T HN 0.538 nan 8.240 nan 0.000 0.551 327 I N 1.385 121.905 120.570 -0.083 0.000 2.690 327 I HA 0.419 4.589 4.170 -0.000 0.000 0.286 327 I C -0.726 175.331 176.117 -0.101 0.000 1.313 327 I CA -0.647 60.473 61.300 -0.299 0.000 1.070 327 I CB 1.997 39.676 38.000 -0.534 0.000 1.323 327 I HN 1.037 nan 8.210 nan 0.000 0.432 328 S N 3.569 119.242 115.700 -0.045 0.000 2.752 328 S HA 0.519 4.989 4.470 -0.000 0.000 0.284 328 S C -1.125 173.512 174.600 0.060 0.000 1.189 328 S CA -1.199 57.043 58.200 0.070 0.000 0.835 328 S CB 1.683 64.961 63.200 0.131 0.000 1.192 328 S HN 0.551 nan 8.310 nan 0.000 0.506 329 Q N -0.005 119.854 119.800 0.098 0.000 2.373 329 Q HA 0.479 4.819 4.340 -0.000 0.000 0.255 329 Q C 1.258 177.251 176.000 -0.012 0.000 0.980 329 Q CA 0.038 55.867 55.803 0.043 0.000 0.882 329 Q CB 0.824 29.589 28.738 0.045 0.000 1.249 329 Q HN 0.859 nan 8.270 nan 0.000 0.438 330 A N 1.918 124.722 122.820 -0.027 0.000 2.019 330 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 330 A C 1.933 179.468 177.584 -0.083 0.000 1.164 330 A CA 1.802 53.822 52.037 -0.028 0.000 0.644 330 A CB -0.494 18.504 19.000 -0.004 0.000 0.805 330 A HN 0.826 nan 8.150 nan 0.000 0.449 331 A N -1.319 121.373 122.820 -0.214 0.000 1.970 331 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 331 A C 1.870 179.302 177.584 -0.254 0.000 1.170 331 A CA 1.307 53.172 52.037 -0.286 0.000 0.645 331 A CB -0.566 18.169 19.000 -0.442 0.000 0.816 331 A HN 0.621 nan 8.150 nan 0.000 0.447 332 H N -0.860 118.217 119.070 0.012 0.000 2.592 332 H HA 0.357 4.913 4.556 -0.000 0.000 0.265 332 H C 2.306 177.628 175.328 -0.010 0.000 0.955 332 H CA 0.459 56.503 56.048 -0.007 0.000 1.175 332 H CB -0.551 29.200 29.762 -0.018 0.000 1.433 332 H HN 0.485 nan 8.280 nan 0.000 0.537 333 A N 1.468 124.328 122.820 0.067 0.000 1.929 333 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 333 A C 2.664 180.281 177.584 0.055 0.000 1.211 333 A CA 2.148 54.218 52.037 0.055 0.000 0.657 333 A CB -1.322 17.700 19.000 0.037 0.000 0.827 333 A HN 0.484 nan 8.150 nan 0.000 0.462 334 G N 0.099 108.931 108.800 0.054 0.000 2.736 334 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.214 334 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.214 334 G C 1.305 176.228 174.900 0.037 0.000 1.327 334 G CA 1.334 46.467 45.100 0.055 0.000 0.818 334 G HN 0.804 nan 8.290 nan 0.000 0.611 335 E N 0.167 120.384 120.200 0.028 0.000 2.169 335 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 335 E C 2.394 178.956 176.600 -0.063 0.000 1.016 335 E CA 1.694 58.087 56.400 -0.012 0.000 0.817 335 E CB -0.680 29.011 29.700 -0.016 0.000 0.736 335 E HN 0.271 nan 8.360 nan 0.000 0.462 336 V N 1.372 121.246 119.914 -0.067 0.000 2.490 336 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 336 V C 2.313 178.339 176.094 -0.113 0.000 1.061 336 V CA 1.684 63.895 62.300 -0.148 0.000 1.064 336 V CB -0.442 31.312 31.823 -0.114 0.000 0.670 336 V HN 0.303 nan 8.190 nan 0.000 0.461 337 I N -0.892 119.667 120.570 -0.019 0.000 2.339 337 I HA -0.108 4.062 4.170 -0.000 0.000 0.245 337 I C 2.705 178.816 176.117 -0.009 0.000 1.096 337 I CA 1.058 62.382 61.300 0.041 0.000 1.408 337 I CB -0.447 37.646 38.000 0.155 0.000 1.092 337 I HN 0.112 nan 8.210 nan 0.000 0.423 338 R N 1.079 121.584 120.500 0.007 0.000 2.091 338 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 338 R C 2.447 178.712 176.300 -0.059 0.000 1.136 338 R CA 1.655 57.760 56.100 0.007 0.000 0.959 338 R CB -0.504 29.804 30.300 0.014 0.000 0.856 338 R HN 0.375 nan 8.270 nan 0.000 0.437 339 A N 1.046 123.802 122.820 -0.107 0.000 1.972 339 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 339 A C 2.317 179.771 177.584 -0.216 0.000 1.169 339 A CA 1.587 53.538 52.037 -0.143 0.000 0.635 339 A CB -0.497 18.402 19.000 -0.169 0.000 0.810 339 A HN 0.414 nan 8.150 nan 0.000 0.446 340 A N -1.113 121.501 122.820 -0.344 0.000 2.019 340 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 340 A C 2.182 179.394 177.584 -0.621 0.000 1.164 340 A CA 1.753 53.378 52.037 -0.687 0.000 0.644 340 A CB -0.385 17.828 19.000 -1.312 0.000 0.805 340 A HN 0.464 nan 8.150 nan 0.000 0.449 341 M N -0.218 119.222 119.600 -0.266 0.000 2.171 341 M HA -0.045 4.435 4.480 -0.000 0.000 0.260 341 M C 1.583 177.867 176.300 -0.027 0.000 1.087 341 M CA 0.997 56.292 55.300 -0.009 0.000 1.154 341 M CB -1.307 31.381 32.600 0.147 0.000 1.331 341 M HN 0.409 nan 8.290 nan 0.000 0.431 342 N N 0.675 119.356 118.700 -0.032 0.000 2.258 342 N HA -0.232 4.508 4.740 -0.000 0.000 0.187 342 N C 1.619 177.103 175.510 -0.042 0.000 1.012 342 N CA 1.217 54.253 53.050 -0.023 0.000 0.870 342 N CB -0.444 38.027 38.487 -0.027 0.000 0.977 342 N HN 0.385 nan 8.380 nan 0.000 0.434 343 Q N 0.264 120.014 119.800 -0.083 0.000 2.389 343 Q HA 0.113 4.453 4.340 -0.000 0.000 0.204 343 Q C 1.559 177.515 176.000 -0.074 0.000 0.944 343 Q CA 0.375 56.131 55.803 -0.079 0.000 0.908 343 Q CB 0.010 28.684 28.738 -0.107 0.000 1.002 343 Q HN 0.231 nan 8.270 nan 0.000 0.493 344 L N -0.668 120.500 121.223 -0.090 0.000 2.354 344 L HA 0.183 4.523 4.340 -0.000 0.000 0.212 344 L C 1.449 178.292 176.870 -0.044 0.000 1.091 344 L CA 1.273 56.051 54.840 -0.103 0.000 0.828 344 L CB -0.004 41.930 42.059 -0.208 0.000 0.973 344 L HN -0.014 nan 8.230 nan 0.000 0.461 345 K N -0.505 119.891 120.400 -0.006 0.000 2.021 345 K HA 0.102 4.422 4.320 -0.000 0.000 0.205 345 K C 1.863 178.470 176.600 0.011 0.000 1.047 345 K CA 1.041 57.344 56.287 0.027 0.000 0.943 345 K CB -0.268 32.257 32.500 0.042 0.000 0.725 345 K HN 0.297 nan 8.250 nan 0.000 0.439 346 A N 1.047 123.866 122.820 -0.001 0.000 2.259 346 A HA -0.045 4.275 4.320 -0.000 0.000 0.212 346 A C 1.941 179.522 177.584 -0.005 0.000 1.178 346 A CA 1.621 53.656 52.037 -0.003 0.000 0.734 346 A CB -0.429 18.565 19.000 -0.009 0.000 0.774 346 A HN 0.358 nan 8.150 nan 0.000 0.481 347 A N -1.257 121.559 122.820 -0.007 0.000 2.085 347 A HA 0.564 4.884 4.320 -0.000 0.000 0.208 347 A C 2.065 179.645 177.584 -0.007 0.000 1.191 347 A CA 0.934 52.966 52.037 -0.008 0.000 0.799 347 A CB -0.361 18.633 19.000 -0.010 0.000 0.877 347 A HN 0.890 nan 8.150 nan 0.000 0.473 348 A N -0.705 122.116 122.820 0.001 0.000 2.238 348 A HA 0.156 4.476 4.320 -0.000 0.000 0.208 348 A C 1.005 178.592 177.584 0.006 0.000 1.177 348 A CA 0.321 52.362 52.037 0.008 0.000 0.804 348 A CB -0.167 18.857 19.000 0.040 0.000 0.823 348 A HN 0.509 nan 8.150 nan 0.000 0.482 349 Q N -0.687 119.115 119.800 0.004 0.000 2.773 349 Q HA 0.394 4.734 4.340 -0.000 0.000 0.373 349 Q C 0.567 176.566 176.000 -0.003 0.000 0.940 349 Q CA -0.049 55.756 55.803 0.003 0.000 1.015 349 Q CB 0.513 29.255 28.738 0.008 0.000 1.349 349 Q HN 0.639 nan 8.270 nan 0.000 0.413 350 G N 0.576 109.372 108.800 -0.008 0.000 2.187 350 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.261 350 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.261 350 G C 0.462 175.357 174.900 -0.007 0.000 1.000 350 G CA 0.275 45.370 45.100 -0.009 0.000 0.718 350 G HN 0.620 nan 8.290 nan 0.000 0.519 351 G N -0.825 107.971 108.800 -0.006 0.000 4.125 351 G HA2 0.521 4.480 3.960 -0.000 0.000 0.301 351 G HA3 0.521 4.480 3.960 -0.000 0.000 0.301 351 G C -0.225 174.672 174.900 -0.004 0.000 1.273 351 G CA 0.238 45.335 45.100 -0.005 0.000 1.095 351 G HN 0.886 nan 8.290 nan 0.000 0.582 352 V N 1.079 120.989 119.914 -0.006 0.000 2.380 352 V HA 0.263 4.383 4.120 -0.000 0.000 0.286 352 V C 0.311 176.402 176.094 -0.005 0.000 1.015 352 V CA -0.675 61.623 62.300 -0.005 0.000 0.834 352 V CB 1.230 33.047 31.823 -0.010 0.000 1.009 352 V HN 0.245 nan 8.190 nan 0.000 0.428 353 T N 3.175 117.727 114.554 -0.002 0.000 2.928 353 T HA 0.006 4.356 4.350 -0.000 0.000 0.305 353 T C 1.252 175.949 174.700 -0.004 0.000 1.035 353 T CA 0.232 62.330 62.100 -0.003 0.000 1.145 353 T CB 0.872 69.739 68.868 -0.002 0.000 0.963 353 T HN 0.855 nan 8.240 nan 0.000 0.545 354 E N 1.881 122.077 120.200 -0.006 0.000 2.396 354 E HA -0.151 4.199 4.350 -0.000 0.000 0.200 354 E C 1.817 178.414 176.600 -0.006 0.000 1.023 354 E CA 1.223 57.619 56.400 -0.008 0.000 0.857 354 E CB 0.078 29.773 29.700 -0.009 0.000 0.775 354 E HN 0.791 nan 8.360 nan 0.000 0.525 355 E N -0.668 119.530 120.200 -0.004 0.000 2.216 355 E HA -0.092 4.257 4.350 -0.000 0.000 0.192 355 E C 1.047 177.647 176.600 0.001 0.000 0.973 355 E CA 0.582 56.980 56.400 -0.002 0.000 0.851 355 E CB 0.168 29.866 29.700 -0.003 0.000 0.804 355 E HN 0.272 nan 8.360 nan 0.000 0.477 356 D N 0.415 120.818 120.400 0.004 0.000 2.149 356 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 356 D C 1.979 178.289 176.300 0.016 0.000 0.990 356 D CA 0.957 54.965 54.000 0.012 0.000 0.839 356 D CB 0.063 40.873 40.800 0.015 0.000 0.948 356 D HN 0.127 nan 8.370 nan 0.000 0.460 357 V N 1.244 121.164 119.914 0.010 0.000 2.427 357 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 357 V C 2.485 178.583 176.094 0.007 0.000 1.051 357 V CA 1.735 64.040 62.300 0.009 0.000 1.048 357 V CB -0.765 31.056 31.823 -0.002 0.000 0.666 357 V HN 0.208 nan 8.190 nan 0.000 0.456 358 T N -0.450 114.104 114.554 0.001 0.000 2.867 358 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 358 T C 1.895 176.592 174.700 -0.005 0.000 1.057 358 T CA 1.221 63.319 62.100 -0.003 0.000 1.136 358 T CB -0.113 68.752 68.868 -0.005 0.000 0.874 358 T HN 0.501 nan 8.240 nan 0.000 0.466 359 K N 1.362 121.761 120.400 -0.002 0.000 2.007 359 K HA 0.165 4.485 4.320 -0.000 0.000 0.206 359 K C 2.775 179.364 176.600 -0.017 0.000 1.047 359 K CA 1.012 57.294 56.287 -0.009 0.000 0.937 359 K CB -0.350 32.149 32.500 -0.002 0.000 0.718 359 K HN 0.233 nan 8.250 nan 0.000 0.438 360 A N 2.204 125.028 122.820 0.007 0.000 2.032 360 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 360 A C 1.875 179.447 177.584 -0.020 0.000 1.165 360 A CA 1.682 53.731 52.037 0.021 0.000 0.645 360 A CB -0.411 18.656 19.000 0.112 0.000 0.807 360 A HN 0.237 nan 8.150 nan 0.000 0.453 361 K N -0.449 119.949 120.400 -0.004 0.000 2.097 361 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 361 K C 1.574 178.152 176.600 -0.036 0.000 1.050 361 K CA 1.316 57.598 56.287 -0.008 0.000 0.938 361 K CB -0.191 32.306 32.500 -0.005 0.000 0.718 361 K HN 0.523 nan 8.250 nan 0.000 0.442 362 N N 1.175 119.848 118.700 -0.046 0.000 2.148 362 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 362 N C 1.811 177.270 175.510 -0.084 0.000 1.031 362 N CA 1.040 54.062 53.050 -0.046 0.000 0.848 362 N CB -0.298 38.169 38.487 -0.034 0.000 1.005 362 N HN 0.250 nan 8.380 nan 0.000 0.427 363 Q N 0.340 120.053 119.800 -0.145 0.000 2.133 363 Q HA -0.159 4.181 4.340 -0.000 0.000 0.208 363 Q C 1.953 177.748 176.000 -0.342 0.000 0.991 363 Q CA 1.146 56.802 55.803 -0.245 0.000 0.867 363 Q CB -0.164 28.367 28.738 -0.345 0.000 0.911 363 Q HN 0.184 nan 8.270 nan 0.000 0.417 364 L N 1.038 122.032 121.223 -0.381 0.000 2.072 364 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 364 L C 1.791 178.679 176.870 0.029 0.000 1.079 364 L CA 1.807 56.565 54.840 -0.137 0.000 0.752 364 L CB -0.339 41.770 42.059 0.084 0.000 0.906 364 L HN 0.003 nan 8.230 nan 0.000 0.436 365 K N -0.423 119.979 120.400 0.002 0.000 2.032 365 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 365 K C 2.019 178.686 176.600 0.112 0.000 1.048 365 K CA 1.426 57.739 56.287 0.044 0.000 0.927 365 K CB -0.435 32.073 32.500 0.014 0.000 0.712 365 K HN 0.460 nan 8.250 nan 0.000 0.441 366 A N 1.193 124.041 122.820 0.046 0.000 1.827 366 A HA -0.212 4.107 4.320 -0.000 0.000 0.215 366 A C 2.283 179.910 177.584 0.070 0.000 1.212 366 A CA 2.338 54.401 52.037 0.044 0.000 0.624 366 A CB -1.429 17.569 19.000 -0.003 0.000 0.853 366 A HN 0.271 nan 8.150 nan 0.000 0.450 367 T N -1.251 113.333 114.554 0.049 0.000 2.602 367 T HA -0.336 4.014 4.350 -0.000 0.000 0.264 367 T C 1.671 176.433 174.700 0.103 0.000 1.085 367 T CA 2.584 64.731 62.100 0.078 0.000 1.164 367 T CB -0.734 68.205 68.868 0.119 0.000 0.860 367 T HN 0.575 nan 8.240 nan 0.000 0.442 368 Y N 1.482 121.805 120.300 0.039 0.000 2.030 368 Y HA -0.208 4.341 4.550 -0.000 0.000 0.274 368 Y C 2.217 178.133 175.900 0.027 0.000 1.153 368 Y CA 1.571 59.694 58.100 0.038 0.000 1.115 368 Y CB -0.769 37.712 38.460 0.035 0.000 0.969 368 Y HN 0.191 nan 8.280 nan 0.000 0.488 369 L N -0.171 121.076 121.223 0.040 0.000 2.129 369 L HA -0.316 4.024 4.340 -0.000 0.000 0.212 369 L C 2.509 179.315 176.870 -0.106 0.000 1.087 369 L CA 1.921 56.727 54.840 -0.057 0.000 0.757 369 L CB -0.453 41.669 42.059 0.104 0.000 0.896 369 L HN 0.444 nan 8.230 nan 0.000 0.434 370 M N -1.957 117.607 119.600 -0.060 0.000 2.492 370 M HA -0.084 4.396 4.480 -0.000 0.000 0.262 370 M C 2.051 178.305 176.300 -0.076 0.000 1.090 370 M CA 0.807 56.078 55.300 -0.048 0.000 1.110 370 M CB -0.039 32.552 32.600 -0.015 0.000 1.407 370 M HN 0.054 nan 8.290 nan 0.000 0.470 371 S N 0.110 115.734 115.700 -0.126 0.000 2.561 371 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 371 S C 1.501 176.007 174.600 -0.156 0.000 0.977 371 S CA 0.525 58.649 58.200 -0.127 0.000 0.926 371 S CB -0.032 63.087 63.200 -0.135 0.000 0.769 371 S HN 0.276 nan 8.310 nan 0.000 0.533 372 V N 0.928 120.728 119.914 -0.190 0.000 3.542 372 V HA 0.162 4.282 4.120 -0.000 0.000 0.296 372 V C 1.603 177.650 176.094 -0.078 0.000 1.364 372 V CA 0.158 62.367 62.300 -0.151 0.000 1.118 372 V CB -0.390 31.318 31.823 -0.192 0.000 0.972 372 V HN 0.374 nan 8.190 nan 0.000 0.430 373 E N 1.263 121.425 120.200 -0.063 0.000 2.033 373 E HA -0.061 4.289 4.350 -0.000 0.000 0.189 373 E C 1.235 177.820 176.600 -0.024 0.000 0.979 373 E CA 1.303 57.683 56.400 -0.034 0.000 0.802 373 E CB -0.105 29.579 29.700 -0.027 0.000 0.763 373 E HN 0.671 nan 8.360 nan 0.000 0.449 374 T N -0.872 113.666 114.554 -0.027 0.000 2.799 374 T HA 0.360 4.710 4.350 -0.000 0.000 0.296 374 T C 1.128 175.817 174.700 -0.018 0.000 0.947 374 T CA 0.011 62.100 62.100 -0.019 0.000 1.141 374 T CB 1.599 70.453 68.868 -0.023 0.000 0.891 374 T HN 0.136 nan 8.240 nan 0.000 0.533 375 A N 2.596 125.412 122.820 -0.007 0.000 2.009 375 A HA -0.270 4.050 4.320 -0.000 0.000 0.222 375 A C 2.362 179.945 177.584 -0.002 0.000 1.175 375 A CA 2.244 54.281 52.037 0.000 0.000 0.651 375 A CB -0.977 18.028 19.000 0.009 0.000 0.815 375 A HN 0.981 nan 8.150 nan 0.000 0.459 376 Q N -1.045 118.743 119.800 -0.020 0.000 2.083 376 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 376 Q C 2.125 178.098 176.000 -0.045 0.000 0.969 376 Q CA 1.462 57.236 55.803 -0.047 0.000 0.838 376 Q CB -0.532 28.151 28.738 -0.092 0.000 0.900 376 Q HN 0.564 nan 8.270 nan 0.000 0.436 377 G N 1.342 110.115 108.800 -0.045 0.000 2.432 377 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 377 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 377 G C 1.328 176.208 174.900 -0.033 0.000 1.135 377 G CA 0.934 46.007 45.100 -0.045 0.000 0.767 377 G HN 0.387 nan 8.290 nan 0.000 0.550 378 L N 0.037 121.247 121.223 -0.022 0.000 2.007 378 L HA 0.224 4.564 4.340 -0.000 0.000 0.205 378 L C 2.445 179.331 176.870 0.028 0.000 1.073 378 L CA 1.362 56.196 54.840 -0.010 0.000 0.744 378 L CB -0.705 41.349 42.059 -0.008 0.000 0.898 378 L HN 0.131 nan 8.230 nan 0.000 0.435 379 L N 0.316 121.572 121.223 0.055 0.000 2.351 379 L HA -0.229 4.111 4.340 -0.000 0.000 0.220 379 L C 2.027 179.029 176.870 0.221 0.000 1.127 379 L CA 1.982 56.902 54.840 0.133 0.000 0.786 379 L CB -0.914 41.249 42.059 0.172 0.000 0.914 379 L HN 0.606 nan 8.230 nan 0.000 0.443 380 N N -1.243 117.546 118.700 0.150 0.000 2.251 380 N HA -0.173 4.567 4.740 -0.000 0.000 0.181 380 N C 1.835 177.404 175.510 0.098 0.000 1.019 380 N CA 0.840 54.010 53.050 0.200 0.000 0.862 380 N CB -0.009 38.536 38.487 0.097 0.000 0.992 380 N HN 0.260 nan 8.380 nan 0.000 0.429 381 E N 0.752 120.982 120.200 0.051 0.000 2.031 381 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 381 E C 1.829 178.452 176.600 0.038 0.000 0.994 381 E CA 1.229 57.658 56.400 0.049 0.000 0.800 381 E CB -0.357 29.368 29.700 0.042 0.000 0.752 381 E HN 0.448 nan 8.360 nan 0.000 0.447 382 I N 0.015 120.607 120.570 0.037 0.000 2.151 382 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 382 I C 2.324 178.344 176.117 -0.163 0.000 1.080 382 I CA 1.408 62.718 61.300 0.017 0.000 1.339 382 I CB -0.807 37.167 38.000 -0.043 0.000 1.039 382 I HN 0.267 nan 8.210 nan 0.000 0.409 383 G N 0.041 108.597 108.800 -0.407 0.000 2.552 383 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 383 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 383 G C 1.694 176.292 174.900 -0.504 0.000 1.240 383 G CA 1.069 45.555 45.100 -1.022 0.000 0.796 383 G HN 0.358 nan 8.290 nan 0.000 0.568 384 S N 0.335 115.916 115.700 -0.197 0.000 2.393 384 S HA -0.264 4.206 4.470 -0.000 0.000 0.235 384 S C 2.127 176.702 174.600 -0.042 0.000 1.061 384 S CA 2.029 60.213 58.200 -0.026 0.000 1.129 384 S CB -0.433 62.795 63.200 0.047 0.000 1.011 384 S HN 0.637 nan 8.310 nan 0.000 0.436 385 E N 0.796 120.970 120.200 -0.042 0.000 2.023 385 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 385 E C 2.094 178.672 176.600 -0.038 0.000 1.003 385 E CA 1.038 57.421 56.400 -0.028 0.000 0.809 385 E CB -0.340 29.346 29.700 -0.023 0.000 0.755 385 E HN 0.478 nan 8.360 nan 0.000 0.449 386 A N 0.076 122.856 122.820 -0.067 0.000 2.245 386 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 386 A C 1.875 179.412 177.584 -0.079 0.000 1.171 386 A CA 1.094 53.086 52.037 -0.075 0.000 0.688 386 A CB -0.312 18.613 19.000 -0.124 0.000 0.781 386 A HN 0.365 nan 8.150 nan 0.000 0.479 387 L N -2.365 118.812 121.223 -0.078 0.000 2.577 387 L HA 0.371 4.711 4.340 -0.000 0.000 0.225 387 L C 1.639 178.510 176.870 0.003 0.000 1.053 387 L CA 0.891 55.711 54.840 -0.034 0.000 0.866 387 L CB 0.032 42.078 42.059 -0.021 0.000 1.132 387 L HN 0.247 nan 8.230 nan 0.000 0.486 388 L N -0.733 120.494 121.223 0.007 0.000 2.558 388 L HA 0.145 4.485 4.340 -0.000 0.000 0.225 388 L C 1.238 178.119 176.870 0.018 0.000 1.128 388 L CA 0.967 55.822 54.840 0.024 0.000 0.868 388 L CB -0.134 41.945 42.059 0.034 0.000 1.006 388 L HN 0.522 nan 8.230 nan 0.000 0.454 389 S N -3.673 112.032 115.700 0.008 0.000 2.475 389 S HA 0.151 4.621 4.470 -0.000 0.000 0.270 389 S C 1.203 175.808 174.600 0.008 0.000 1.026 389 S CA 0.305 58.510 58.200 0.009 0.000 1.437 389 S CB 0.547 63.751 63.200 0.005 0.000 1.215 389 S HN 0.250 nan 8.310 nan 0.000 0.648 390 G N 1.918 110.720 108.800 0.004 0.000 2.198 390 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.260 390 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.260 390 G C 0.177 175.087 174.900 0.017 0.000 1.025 390 G CA 1.028 46.132 45.100 0.007 0.000 0.769 390 G HN 1.591 nan 8.290 nan 0.000 0.507 391 T N -3.546 111.020 114.554 0.021 0.000 2.888 391 T HA 0.730 5.080 4.350 -0.000 0.000 0.288 391 T C -0.851 173.895 174.700 0.077 0.000 1.063 391 T CA -0.444 61.678 62.100 0.037 0.000 1.010 391 T CB 2.755 71.632 68.868 0.015 0.000 1.214 391 T HN 0.724 nan 8.240 nan 0.000 0.533 392 H N 0.297 119.356 119.070 -0.019 0.000 3.240 392 H HA 0.304 4.860 4.556 -0.000 0.000 0.326 392 H C -1.211 174.114 175.328 -0.005 0.000 1.015 392 H CA -0.326 55.712 56.048 -0.015 0.000 1.504 392 H CB 1.390 31.137 29.762 -0.026 0.000 1.754 392 H HN 0.757 nan 8.280 nan 0.000 0.505 393 T N 4.025 118.386 114.554 -0.321 0.000 2.738 393 T HA 0.325 4.675 4.350 -0.000 0.000 0.293 393 T C 0.771 175.354 174.700 -0.196 0.000 0.913 393 T CA 0.006 61.992 62.100 -0.190 0.000 1.103 393 T CB 0.303 69.076 68.868 -0.158 0.000 0.880 393 T HN 0.661 nan 8.240 nan 0.000 0.526 394 A N 6.907 129.716 122.820 -0.019 0.000 2.577 394 A HA 0.173 4.493 4.320 -0.000 0.000 0.233 394 A C -0.331 177.264 177.584 0.019 0.000 1.076 394 A CA -0.869 51.203 52.037 0.058 0.000 0.767 394 A CB -0.066 18.969 19.000 0.059 0.000 1.017 394 A HN 0.574 nan 8.150 nan 0.000 0.511 395 P HA -0.140 nan 4.420 nan 0.000 0.222 395 P C 1.206 178.514 177.300 0.013 0.000 1.147 395 P CA 1.788 64.940 63.100 0.087 0.000 0.790 395 P CB -0.050 31.750 31.700 0.167 0.000 0.780 396 S N -1.251 114.456 115.700 0.012 0.000 2.470 396 S HA 0.002 4.471 4.470 -0.000 0.000 0.225 396 S C 1.923 176.505 174.600 -0.031 0.000 1.006 396 S CA 0.432 58.628 58.200 -0.006 0.000 0.934 396 S CB -1.286 61.918 63.200 0.007 0.000 0.778 396 S HN -0.026 nan 8.310 nan 0.000 0.517 397 V N 1.312 121.203 119.914 -0.039 0.000 2.446 397 V HA -0.005 4.115 4.120 -0.000 0.000 0.244 397 V C 2.524 178.567 176.094 -0.086 0.000 1.039 397 V CA 1.204 63.473 62.300 -0.051 0.000 1.045 397 V CB -0.635 31.160 31.823 -0.046 0.000 0.681 397 V HN 0.471 nan 8.190 nan 0.000 0.459 398 V N 0.834 120.670 119.914 -0.130 0.000 2.295 398 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 398 V C 2.589 178.564 176.094 -0.197 0.000 1.049 398 V CA 2.325 64.501 62.300 -0.206 0.000 1.024 398 V CB -0.471 31.128 31.823 -0.373 0.000 0.648 398 V HN 0.489 nan 8.190 nan 0.000 0.447 399 A N -1.017 121.700 122.820 -0.170 0.000 2.070 399 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 399 A C 2.194 179.732 177.584 -0.077 0.000 1.159 399 A CA 1.937 53.902 52.037 -0.120 0.000 0.656 399 A CB -0.522 18.435 19.000 -0.072 0.000 0.800 399 A HN 0.759 nan 8.150 nan 0.000 0.453 400 Q N -0.443 119.315 119.800 -0.070 0.000 2.096 400 Q HA -0.091 4.249 4.340 -0.000 0.000 0.197 400 Q C 1.259 177.229 176.000 -0.050 0.000 0.964 400 Q CA 0.975 56.749 55.803 -0.049 0.000 0.838 400 Q CB -0.025 28.689 28.738 -0.040 0.000 0.906 400 Q HN 0.380 nan 8.270 nan 0.000 0.444 401 K N 0.414 120.776 120.400 -0.062 0.000 2.504 401 K HA 0.014 4.334 4.320 -0.000 0.000 0.195 401 K C 1.718 178.287 176.600 -0.051 0.000 1.036 401 K CA 0.463 56.718 56.287 -0.054 0.000 0.984 401 K CB 0.229 32.692 32.500 -0.061 0.000 0.788 401 K HN 0.396 nan 8.250 nan 0.000 0.488 402 I N 1.162 121.696 120.570 -0.059 0.000 2.364 402 I HA -0.201 3.969 4.170 -0.000 0.000 0.241 402 I C 1.222 177.322 176.117 -0.029 0.000 1.082 402 I CA 1.018 62.291 61.300 -0.045 0.000 1.401 402 I CB -0.249 37.717 38.000 -0.057 0.000 1.126 402 I HN 0.050 nan 8.210 nan 0.000 0.429 403 D N 0.424 120.806 120.400 -0.030 0.000 2.350 403 D HA -0.147 4.493 4.640 -0.000 0.000 0.216 403 D C 1.763 178.049 176.300 -0.023 0.000 0.968 403 D CA 0.851 54.838 54.000 -0.023 0.000 0.894 403 D CB -0.528 40.259 40.800 -0.021 0.000 0.909 403 D HN 0.266 nan 8.370 nan 0.000 0.520 404 S N -0.097 115.587 115.700 -0.026 0.000 2.803 404 S HA 0.083 4.553 4.470 -0.000 0.000 0.226 404 S C 0.466 175.050 174.600 -0.026 0.000 0.962 404 S CA -0.572 57.613 58.200 -0.025 0.000 0.968 404 S CB -0.758 62.426 63.200 -0.026 0.000 0.786 404 S HN 0.041 nan 8.310 nan 0.000 0.527 405 V N 2.758 122.656 119.914 -0.026 0.000 2.481 405 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 405 V C 0.725 176.800 176.094 -0.031 0.000 1.042 405 V CA -0.379 61.903 62.300 -0.031 0.000 0.928 405 V CB 1.463 33.269 31.823 -0.029 0.000 0.986 405 V HN 0.655 nan 8.190 nan 0.000 0.462 406 T N 0.529 115.060 114.554 -0.038 0.000 2.925 406 T HA 0.256 4.606 4.350 -0.000 0.000 0.285 406 T C 1.213 175.888 174.700 -0.042 0.000 1.021 406 T CA 0.132 62.210 62.100 -0.035 0.000 1.042 406 T CB 1.619 70.467 68.868 -0.034 0.000 1.037 406 T HN 0.555 nan 8.240 nan 0.000 0.481 407 S N 0.856 116.535 115.700 -0.034 0.000 2.440 407 S HA -0.114 4.355 4.470 -0.000 0.000 0.238 407 S C 2.104 176.676 174.600 -0.046 0.000 1.010 407 S CA 1.336 59.515 58.200 -0.035 0.000 0.972 407 S CB -1.060 62.124 63.200 -0.026 0.000 0.774 407 S HN 0.897 nan 8.310 nan 0.000 0.501 408 A N 1.526 124.318 122.820 -0.047 0.000 1.854 408 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 408 A C 1.947 179.484 177.584 -0.079 0.000 1.192 408 A CA 1.450 53.455 52.037 -0.054 0.000 0.611 408 A CB -0.925 18.049 19.000 -0.043 0.000 0.832 408 A HN 0.545 nan 8.150 nan 0.000 0.442 409 D N -0.076 120.273 120.400 -0.085 0.000 2.172 409 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 409 D C 2.050 178.239 176.300 -0.185 0.000 0.999 409 D CA 1.701 55.627 54.000 -0.123 0.000 0.856 409 D CB -0.229 40.508 40.800 -0.106 0.000 0.934 409 D HN 0.234 nan 8.370 nan 0.000 0.453 410 V N 0.744 120.569 119.914 -0.149 0.000 2.255 410 V HA -0.185 3.935 4.120 -0.000 0.000 0.243 410 V C 2.692 178.692 176.094 -0.157 0.000 1.038 410 V CA 0.974 63.174 62.300 -0.167 0.000 1.008 410 V CB -0.495 31.271 31.823 -0.095 0.000 0.645 410 V HN 0.031 nan 8.190 nan 0.000 0.449 411 V N 0.912 120.766 119.914 -0.100 0.000 2.688 411 V HA -0.230 3.890 4.120 -0.000 0.000 0.256 411 V C 2.210 178.252 176.094 -0.087 0.000 1.084 411 V CA 1.848 64.103 62.300 -0.074 0.000 1.103 411 V CB -0.932 30.863 31.823 -0.048 0.000 0.688 411 V HN 0.555 nan 8.190 nan 0.000 0.480 412 N N 0.306 118.933 118.700 -0.121 0.000 2.220 412 N HA -0.002 4.738 4.740 -0.000 0.000 0.182 412 N C 2.037 177.430 175.510 -0.195 0.000 1.023 412 N CA 1.412 54.389 53.050 -0.122 0.000 0.856 412 N CB -0.231 38.186 38.487 -0.116 0.000 0.997 412 N HN 0.447 nan 8.380 nan 0.000 0.429 413 A N 1.467 124.061 122.820 -0.377 0.000 1.892 413 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 413 A C 2.318 179.681 177.584 -0.369 0.000 1.188 413 A CA 2.298 53.889 52.037 -0.744 0.000 0.631 413 A CB -0.982 17.315 19.000 -1.172 0.000 0.822 413 A HN 0.334 nan 8.150 nan 0.000 0.447 414 A N -1.154 121.541 122.820 -0.207 0.000 2.070 414 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 414 A C 2.093 179.725 177.584 0.080 0.000 1.159 414 A CA 2.023 54.045 52.037 -0.025 0.000 0.656 414 A CB -0.341 18.640 19.000 -0.031 0.000 0.800 414 A HN 0.587 nan 8.150 nan 0.000 0.453 415 K N -0.459 119.963 120.400 0.036 0.000 2.128 415 K HA 0.012 4.332 4.320 -0.000 0.000 0.202 415 K C 2.007 178.680 176.600 0.122 0.000 1.050 415 K CA 0.982 57.316 56.287 0.077 0.000 0.966 415 K CB -0.093 32.421 32.500 0.024 0.000 0.759 415 K HN 0.352 nan 8.250 nan 0.000 0.454 416 K N -0.024 120.429 120.400 0.089 0.000 2.362 416 K HA -0.189 4.131 4.320 -0.000 0.000 0.202 416 K C 1.562 178.278 176.600 0.194 0.000 1.045 416 K CA 1.149 57.505 56.287 0.115 0.000 0.936 416 K CB -0.092 32.486 32.500 0.130 0.000 0.747 416 K HN 0.150 nan 8.250 nan 0.000 0.467 417 F N -0.301 119.722 119.950 0.122 0.000 2.148 417 F HA -0.083 4.444 4.527 -0.000 0.000 0.285 417 F C 1.623 177.502 175.800 0.131 0.000 1.092 417 F CA 0.719 58.832 58.000 0.189 0.000 1.218 417 F CB -0.039 39.142 39.000 0.303 0.000 1.059 417 F HN -0.228 nan 8.300 nan 0.000 0.490 418 V N 0.808 121.046 119.914 0.540 0.000 2.982 418 V HA -0.258 3.862 4.120 -0.000 0.000 0.265 418 V C 2.209 178.390 176.094 0.144 0.000 1.122 418 V CA 1.731 64.246 62.300 0.358 0.000 1.143 418 V CB -1.483 30.497 31.823 0.263 0.000 0.726 418 V HN 0.595 nan 8.190 nan 0.000 0.507 419 S N 0.140 115.891 115.700 0.084 0.000 2.444 419 S HA 0.212 4.682 4.470 -0.000 0.000 0.223 419 S C 1.493 176.071 174.600 -0.037 0.000 1.054 419 S CA 0.461 58.674 58.200 0.022 0.000 0.947 419 S CB -0.629 62.583 63.200 0.020 0.000 0.850 419 S HN 0.548 nan 8.310 nan 0.000 0.527 420 G N 1.649 110.404 108.800 -0.075 0.000 2.794 420 G HA2 0.222 4.182 3.960 -0.000 0.000 0.249 420 G HA3 0.222 4.182 3.960 -0.000 0.000 0.249 420 G C -0.483 174.308 174.900 -0.182 0.000 1.236 420 G CA -0.512 44.498 45.100 -0.150 0.000 0.880 420 G HN 0.565 nan 8.290 nan 0.000 0.586 421 K N 0.141 120.398 120.400 -0.238 0.000 2.322 421 K HA 0.195 4.515 4.320 -0.000 0.000 0.283 421 K C 0.134 176.633 176.600 -0.168 0.000 1.042 421 K CA -0.005 56.169 56.287 -0.188 0.000 0.958 421 K CB 0.356 32.744 32.500 -0.187 0.000 0.984 421 K HN 0.389 nan 8.250 nan 0.000 0.473 422 K N 1.494 121.813 120.400 -0.135 0.000 2.118 422 K HA 0.312 4.631 4.320 -0.000 0.000 0.254 422 K C -0.764 175.766 176.600 -0.117 0.000 0.961 422 K CA -0.749 55.450 56.287 -0.147 0.000 0.876 422 K CB 1.850 34.246 32.500 -0.173 0.000 1.077 422 K HN 0.374 nan 8.250 nan 0.000 0.440 423 S N 1.799 117.421 115.700 -0.131 0.000 2.513 423 S HA 0.510 4.979 4.470 -0.000 0.000 0.299 423 S C -0.916 173.571 174.600 -0.188 0.000 1.087 423 S CA -0.834 57.248 58.200 -0.196 0.000 1.012 423 S CB 1.245 64.311 63.200 -0.224 0.000 1.044 423 S HN 0.575 nan 8.310 nan 0.000 0.485 424 M N 2.300 121.780 119.600 -0.200 0.000 2.690 424 M HA 0.840 5.320 4.480 -0.000 0.000 0.302 424 M C -1.876 174.311 176.300 -0.188 0.000 1.234 424 M CA -0.700 54.489 55.300 -0.186 0.000 0.853 424 M CB 1.955 34.468 32.600 -0.145 0.000 1.748 424 M HN 0.779 nan 8.290 nan 0.000 0.469 425 A N 1.646 124.348 122.820 -0.197 0.000 2.547 425 A HA 0.928 5.248 4.320 -0.000 0.000 0.297 425 A C -1.695 175.784 177.584 -0.175 0.000 1.056 425 A CA -0.124 51.800 52.037 -0.187 0.000 0.688 425 A CB 1.480 20.349 19.000 -0.219 0.000 1.282 425 A HN 1.168 nan 8.150 nan 0.000 0.400 426 A N 0.481 123.220 122.820 -0.135 0.000 2.566 426 A HA 1.060 5.380 4.320 -0.000 0.000 0.291 426 A C -0.315 177.226 177.584 -0.072 0.000 1.278 426 A CA -0.068 51.914 52.037 -0.091 0.000 0.711 426 A CB 0.923 19.871 19.000 -0.087 0.000 1.332 426 A HN 2.688 nan 8.150 nan 0.000 0.478 427 S N -1.840 113.840 115.700 -0.034 0.000 2.679 427 S HA 0.609 5.079 4.470 -0.000 0.000 0.326 427 S C -0.313 174.287 174.600 0.001 0.000 0.851 427 S CA 0.374 58.553 58.200 -0.034 0.000 0.787 427 S CB 0.129 63.279 63.200 -0.083 0.000 1.027 427 S HN 3.008 nan 8.310 nan 0.000 0.496 428 G N 1.642 110.454 108.800 0.021 0.000 2.334 428 G HA2 0.199 4.159 3.960 -0.000 0.000 0.315 428 G HA3 0.199 4.159 3.960 -0.000 0.000 0.315 428 G C -1.500 173.436 174.900 0.061 0.000 1.284 428 G CA -0.297 44.846 45.100 0.072 0.000 0.985 428 G HN 1.001 nan 8.290 nan 0.000 0.504 429 D N 1.112 121.556 120.400 0.074 0.000 2.429 429 D HA 0.137 4.777 4.640 -0.000 0.000 0.253 429 D C 1.382 177.700 176.300 0.029 0.000 1.294 429 D CA -0.025 54.004 54.000 0.047 0.000 1.063 429 D CB -0.140 40.686 40.800 0.044 0.000 1.096 429 D HN 0.368 nan 8.370 nan 0.000 0.516 430 L N 3.070 124.302 121.223 0.015 0.000 2.779 430 L HA 0.176 4.516 4.340 -0.000 0.000 0.239 430 L C 2.229 179.106 176.870 0.013 0.000 1.245 430 L CA -0.382 54.456 54.840 -0.003 0.000 1.064 430 L CB -0.092 41.938 42.059 -0.047 0.000 1.350 430 L HN 0.341 nan 8.230 nan 0.000 0.455 431 G N -0.030 108.785 108.800 0.026 0.000 2.422 431 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 431 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 431 G C 1.352 176.282 174.900 0.050 0.000 1.146 431 G CA 0.656 45.780 45.100 0.039 0.000 0.769 431 G HN 0.445 nan 8.290 nan 0.000 0.547 432 S N 0.156 115.878 115.700 0.037 0.000 2.593 432 S HA 0.224 4.694 4.470 -0.000 0.000 0.236 432 S C 0.411 175.044 174.600 0.054 0.000 0.991 432 S CA -0.344 57.882 58.200 0.043 0.000 0.963 432 S CB 0.751 63.962 63.200 0.018 0.000 0.865 432 S HN 0.252 nan 8.310 nan 0.000 0.488 433 T N 5.075 119.659 114.554 0.050 0.000 2.904 433 T HA 0.367 4.717 4.350 -0.000 0.000 0.290 433 T C -2.323 172.427 174.700 0.083 0.000 1.018 433 T CA -1.053 61.073 62.100 0.044 0.000 1.075 433 T CB 0.882 69.751 68.868 0.002 0.000 0.986 433 T HN 0.131 nan 8.240 nan 0.000 0.523 434 P HA 0.470 nan 4.420 nan 0.000 0.285 434 P C -1.021 176.381 177.300 0.170 0.000 1.269 434 P CA -0.673 62.535 63.100 0.180 0.000 0.844 434 P CB 0.761 32.546 31.700 0.142 0.000 1.094 435 F N 0.401 120.364 119.950 0.021 0.000 2.370 435 F HA 0.165 4.692 4.527 -0.000 0.000 0.324 435 F C 1.998 177.804 175.800 0.010 0.000 1.116 435 F CA -0.460 57.546 58.000 0.010 0.000 1.123 435 F CB 0.093 39.098 39.000 0.008 0.000 1.238 435 F HN 0.148 nan 8.300 nan 0.000 0.536 436 L N 1.721 123.044 121.223 0.168 0.000 2.043 436 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 436 L C 2.223 179.154 176.870 0.100 0.000 1.075 436 L CA 1.967 56.859 54.840 0.088 0.000 0.752 436 L CB -0.802 41.268 42.059 0.018 0.000 0.891 436 L HN 0.757 nan 8.230 nan 0.000 0.432 437 D N -0.701 119.770 120.400 0.119 0.000 2.403 437 D HA -0.209 4.431 4.640 -0.000 0.000 0.227 437 D C 0.702 177.041 176.300 0.064 0.000 0.995 437 D CA 0.847 54.890 54.000 0.072 0.000 0.928 437 D CB -0.188 40.641 40.800 0.048 0.000 0.887 437 D HN 0.620 nan 8.370 nan 0.000 0.529 438 E N 0.058 120.315 120.200 0.096 0.000 2.585 438 E HA 0.290 4.640 4.350 -0.000 0.000 0.206 438 E C 0.102 176.753 176.600 0.085 0.000 1.007 438 E CA -0.254 56.193 56.400 0.078 0.000 1.028 438 E CB 0.855 30.609 29.700 0.090 0.000 1.087 438 E HN 0.311 nan 8.360 nan 0.000 0.455 439 L N 0.000 121.277 121.223 0.090 0.000 2.949 439 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 439 L CA 0.000 54.901 54.840 0.102 0.000 0.813 439 L CB 0.000 42.142 42.059 0.138 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502