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 3f5k_1_B DATA FIRST_RESID 5 DATA SEQUENCE NWLGGLSRAA FPKRFVFGTV TSAYQVEGMA ASGGRGPSIW DAFAHTPGNV DATA SEQUENCE AGNQNGDVAT DQYHRYKEDV NLMKSLNFDA YRFSISWSRI FPDGEGRVNQ DATA SEQUENCE EGVAYYNNLI NYLLQKGITP YVNLYHYDLP LALEKKYGGW LNAKMADLFT DATA SEQUENCE EYADFCFKTF GNRVKHWFTF NQPRIVALLG YDQGTNPPKR CTKCAAGGNS DATA SEQUENCE ATEPYIVAHN FLLSHAAAVA RYRTKYQAAQ QGKVGIVLDF NWYEALSNST DATA SEQUENCE EDQAAAQRAR DFHIGWYLDP LINGHYPQIM QDLVKDRLPK FTPEQARLVK DATA SEQUENCE GSADYIGINQ YTASYMKGQQ LMQQTPTSYS ADWQVTYVFA KNGKPIGPQA DATA SEQUENCE NSNWLYIVPW GMYGCVNYIK QKYGNPTVVI TENGMDQPAN LSRDQYLRDT DATA SEQUENCE TRVHFYRSYL TQLKKAIDEG ANVAGYFAWS LLDNFEWLSG YTSKFGIVYV DATA SEQUENCE DFNTLERHPK ASAYWFRDML KH 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.678 175.510 0.280 0.000 1.280 5 N CA 0.000 53.150 53.050 0.166 0.000 0.885 5 N CB 0.000 38.567 38.487 0.133 0.000 1.341 6 W N 4.802 126.152 121.300 0.085 0.000 2.465 6 W HA 0.112 4.839 4.660 0.112 0.000 0.268 6 W C 0.475 177.202 176.519 0.347 0.000 1.242 6 W CA 0.498 57.954 57.345 0.185 0.000 1.248 6 W CB -0.939 28.636 29.460 0.192 0.000 1.118 6 W HN 0.503 nan 8.180 nan 0.000 0.587 7 L N 1.667 123.004 121.223 0.190 0.000 2.395 7 L HA 0.174 4.581 4.340 0.112 0.000 0.218 7 L C 1.972 178.919 176.870 0.127 0.000 1.130 7 L CA 1.020 55.829 54.840 -0.053 0.000 0.826 7 L CB -1.349 40.557 42.059 -0.254 0.000 0.941 7 L HN 0.200 nan 8.230 nan 0.000 0.451 8 G N 0.383 109.272 108.800 0.148 0.000 2.305 8 G HA2 -0.219 3.808 3.960 0.112 0.000 0.287 8 G HA3 -0.219 3.808 3.960 0.112 0.000 0.287 8 G C 0.984 175.922 174.900 0.064 0.000 1.036 8 G CA 0.481 45.650 45.100 0.116 0.000 0.887 8 G HN 0.696 nan 8.290 nan 0.000 0.505 9 G N -2.052 106.767 108.800 0.031 0.000 2.179 9 G HA2 -0.238 3.789 3.960 0.112 0.000 0.260 9 G HA3 -0.238 3.789 3.960 0.112 0.000 0.260 9 G C 0.490 175.374 174.900 -0.027 0.000 0.977 9 G CA 0.584 45.681 45.100 -0.004 0.000 0.641 9 G HN 1.340 nan 8.290 nan 0.000 0.533 10 L N 1.161 122.371 121.223 -0.022 0.000 2.395 10 L HA 0.666 5.074 4.340 0.112 0.000 0.269 10 L C 0.889 177.687 176.870 -0.121 0.000 1.133 10 L CA 0.347 55.173 54.840 -0.022 0.000 0.812 10 L CB 1.542 43.641 42.059 0.066 0.000 1.125 10 L HN 0.652 nan 8.230 nan 0.000 0.452 11 S N 1.201 116.868 115.700 -0.055 0.000 2.656 11 S HA 0.333 4.870 4.470 0.112 0.000 0.265 11 S C 0.269 174.877 174.600 0.013 0.000 1.132 11 S CA -1.037 57.091 58.200 -0.121 0.000 0.819 11 S CB 1.322 64.463 63.200 -0.099 0.000 1.119 11 S HN 0.569 nan 8.310 nan 0.000 0.476 12 R N 0.194 120.663 120.500 -0.052 0.000 2.127 12 R HA -0.038 4.369 4.340 0.112 0.000 0.238 12 R C 2.421 178.813 176.300 0.154 0.000 1.134 12 R CA 1.566 57.718 56.100 0.087 0.000 0.975 12 R CB -0.874 29.433 30.300 0.011 0.000 0.865 12 R HN 0.768 nan 8.270 nan 0.000 0.447 13 A N 0.935 123.795 122.820 0.067 0.000 2.019 13 A HA -0.070 4.317 4.320 0.112 0.000 0.219 13 A C 2.172 179.769 177.584 0.021 0.000 1.164 13 A CA 1.536 53.601 52.037 0.046 0.000 0.644 13 A CB -0.343 18.663 19.000 0.010 0.000 0.805 13 A HN 0.385 nan 8.150 nan 0.000 0.449 14 A N -1.820 121.007 122.820 0.011 0.000 2.206 14 A HA 0.435 4.822 4.320 0.112 0.000 0.211 14 A C 0.364 177.693 177.584 -0.425 0.000 1.158 14 A CA 0.224 52.157 52.037 -0.174 0.000 0.761 14 A CB -0.289 18.581 19.000 -0.217 0.000 0.801 14 A HN 0.345 nan 8.150 nan 0.000 0.473 15 F N -1.108 118.793 119.950 -0.081 0.000 2.598 15 F HA 0.528 5.124 4.527 0.115 0.000 0.327 15 F C -2.275 173.484 175.800 -0.069 0.000 1.057 15 F CA -2.714 55.172 58.000 -0.190 0.000 0.957 15 F CB 0.912 39.685 39.000 -0.378 0.000 1.278 15 F HN -0.199 nan 8.300 nan 0.000 0.484 16 P HA 0.041 nan 4.420 nan 0.000 0.269 16 P C -1.129 176.308 177.300 0.227 0.000 1.217 16 P CA -0.380 62.824 63.100 0.173 0.000 0.783 16 P CB 0.380 32.215 31.700 0.225 0.000 0.898 17 K N 2.817 123.319 120.400 0.170 0.000 2.489 17 K HA 0.052 4.439 4.320 0.112 0.000 0.278 17 K C 0.829 177.542 176.600 0.188 0.000 1.000 17 K CA 0.437 56.821 56.287 0.161 0.000 1.012 17 K CB -0.108 32.462 32.500 0.117 0.000 0.903 17 K HN 0.313 nan 8.250 nan 0.000 0.485 18 R N 0.228 120.841 120.500 0.188 0.000 3.954 18 R HA -0.219 4.188 4.340 0.112 0.000 0.422 18 R C -0.167 176.239 176.300 0.177 0.000 1.091 18 R CA 0.500 56.700 56.100 0.166 0.000 1.168 18 R CB -2.844 27.533 30.300 0.128 0.000 1.752 18 R HN 0.644 nan 8.270 nan 0.000 0.547 19 F N 1.226 121.215 119.950 0.066 0.000 2.572 19 F HA 0.143 4.737 4.527 0.112 0.000 0.370 19 F C 0.838 176.564 175.800 -0.122 0.000 1.103 19 F CA 0.102 58.082 58.000 -0.033 0.000 1.286 19 F CB 0.691 39.678 39.000 -0.022 0.000 1.105 19 F HN -0.178 nan 8.300 nan 0.000 0.583 20 V N 7.523 127.066 119.914 -0.618 0.000 2.407 20 V HA 0.214 4.401 4.120 0.112 0.000 0.278 20 V C -0.408 175.222 176.094 -0.773 0.000 1.037 20 V CA -0.444 61.557 62.300 -0.498 0.000 0.900 20 V CB 0.760 32.302 31.823 -0.468 0.000 0.983 20 V HN 0.511 nan 8.190 nan 0.000 0.459 21 F N 2.931 122.709 119.950 -0.287 0.000 2.458 21 F HA 0.815 5.408 4.527 0.110 0.000 0.336 21 F C 0.744 176.342 175.800 -0.336 0.000 1.114 21 F CA -0.153 57.696 58.000 -0.251 0.000 0.987 21 F CB 2.144 41.129 39.000 -0.026 0.000 1.130 21 F HN 0.628 nan 8.300 nan 0.000 0.458 22 G N 0.550 109.017 108.800 -0.555 0.000 2.866 22 G HA2 0.665 4.692 3.960 0.112 0.000 0.289 22 G HA3 0.665 4.692 3.960 0.112 0.000 0.289 22 G C -1.221 173.349 174.900 -0.550 0.000 1.396 22 G CA -0.751 44.018 45.100 -0.551 0.000 0.848 22 G HN 0.613 nan 8.290 nan 0.000 0.515 23 T N -3.029 111.271 114.554 -0.423 0.000 2.926 23 T HA 0.774 5.191 4.350 0.112 0.000 0.289 23 T C -0.961 173.770 174.700 0.052 0.000 1.054 23 T CA -0.823 61.051 62.100 -0.376 0.000 1.015 23 T CB 1.708 70.191 68.868 -0.641 0.000 1.167 23 T HN 1.627 nan 8.240 nan 0.000 0.526 24 V N 0.928 120.813 119.914 -0.047 0.000 2.925 24 V HA 0.884 5.071 4.120 0.112 0.000 0.311 24 V C -0.622 175.311 176.094 -0.269 0.000 1.104 24 V CA 0.192 62.459 62.300 -0.055 0.000 0.954 24 V CB 1.866 33.738 31.823 0.081 0.000 1.022 24 V HN 1.590 nan 8.190 nan 0.000 0.427 25 T N 1.831 116.275 114.554 -0.183 0.000 2.804 25 T HA 0.854 5.272 4.350 0.112 0.000 0.290 25 T C -0.299 174.433 174.700 0.052 0.000 1.099 25 T CA -0.108 61.862 62.100 -0.217 0.000 1.011 25 T CB 1.631 70.469 68.868 -0.050 0.000 1.291 25 T HN 1.802 nan 8.240 nan 0.000 0.523 26 S N -0.757 114.969 115.700 0.043 0.000 2.595 26 S HA 0.750 5.287 4.470 0.112 0.000 0.281 26 S C 1.353 175.973 174.600 0.034 0.000 1.117 26 S CA -0.349 57.788 58.200 -0.104 0.000 0.873 26 S CB 1.300 64.020 63.200 -0.800 0.000 1.108 26 S HN 1.367 nan 8.310 nan 0.000 0.477 27 A N 1.233 124.136 122.820 0.139 0.000 1.851 27 A HA -0.039 4.349 4.320 0.112 0.000 0.216 27 A C 1.876 179.571 177.584 0.185 0.000 1.195 27 A CA 1.904 54.092 52.037 0.250 0.000 0.622 27 A CB -1.630 17.589 19.000 0.365 0.000 0.831 27 A HN 1.122 nan 8.150 nan 0.000 0.444 28 Y N 0.660 121.012 120.300 0.087 0.000 2.293 28 Y HA -0.159 4.539 4.550 0.247 0.000 0.291 28 Y C 2.462 178.300 175.900 -0.103 0.000 1.137 28 Y CA 2.020 60.140 58.100 0.034 0.000 1.202 28 Y CB -0.256 38.285 38.460 0.136 0.000 0.990 28 Y HN 0.467 nan 8.280 nan 0.000 0.537 29 Q N -1.069 118.639 119.800 -0.154 0.000 2.297 29 Q HA -0.065 4.343 4.340 0.112 0.000 0.204 29 Q C 1.910 177.855 176.000 -0.093 0.000 0.962 29 Q CA 1.719 57.390 55.803 -0.220 0.000 0.879 29 Q CB 0.152 28.746 28.738 -0.240 0.000 0.947 29 Q HN 0.554 nan 8.270 nan 0.000 0.462 30 V N -4.725 115.160 119.914 -0.049 0.000 3.431 30 V HA 0.127 4.314 4.120 0.112 0.000 0.255 30 V C 1.471 177.570 176.094 0.009 0.000 1.403 30 V CA 0.056 62.362 62.300 0.011 0.000 1.101 30 V CB 0.160 32.005 31.823 0.037 0.000 0.891 30 V HN 0.024 nan 8.190 nan 0.000 0.446 31 E N 1.872 122.071 120.200 -0.001 0.000 2.047 31 E HA 0.270 4.688 4.350 0.112 0.000 0.191 31 E C 1.568 178.120 176.600 -0.079 0.000 0.987 31 E CA 1.190 57.589 56.400 -0.001 0.000 0.799 31 E CB -0.345 29.371 29.700 0.026 0.000 0.752 31 E HN 0.897 nan 8.360 nan 0.000 0.449 32 G N 1.121 109.835 108.800 -0.144 0.000 2.601 32 G HA2 -0.333 3.695 3.960 0.112 0.000 0.252 32 G HA3 -0.333 3.695 3.960 0.112 0.000 0.252 32 G C 0.222 174.971 174.900 -0.250 0.000 1.294 32 G CA -0.087 44.904 45.100 -0.181 0.000 0.912 32 G HN 0.184 nan 8.290 nan 0.000 0.574 33 M N -1.727 117.695 119.600 -0.296 0.000 2.253 33 M HA -0.267 4.280 4.480 0.112 0.000 0.199 33 M C 1.841 177.968 176.300 -0.288 0.000 0.342 33 M CA 1.501 56.550 55.300 -0.418 0.000 0.417 33 M CB -2.523 29.511 32.600 -0.944 0.000 1.338 33 M HN 2.026 nan 8.290 nan 0.000 0.920 34 A N -0.450 122.289 122.820 -0.135 0.000 1.969 34 A HA 0.279 4.667 4.320 0.112 0.000 0.218 34 A C 1.691 179.274 177.584 -0.002 0.000 1.169 34 A CA 1.787 53.820 52.037 -0.006 0.000 0.635 34 A CB 0.013 19.080 19.000 0.111 0.000 0.810 34 A HN 0.972 nan 8.150 nan 0.000 0.445 35 A N -0.780 122.015 122.820 -0.042 0.000 2.676 35 A HA 0.642 5.029 4.320 0.112 0.000 0.297 35 A C 0.245 177.787 177.584 -0.070 0.000 1.132 35 A CA 0.101 52.114 52.037 -0.040 0.000 0.972 35 A CB 0.088 19.068 19.000 -0.033 0.000 1.197 35 A HN 0.224 nan 8.150 nan 0.000 0.524 36 S N -2.027 113.596 115.700 -0.129 0.000 2.697 36 S HA 0.665 5.202 4.470 0.112 0.000 0.289 36 S C 0.879 175.355 174.600 -0.207 0.000 1.149 36 S CA 0.019 58.128 58.200 -0.151 0.000 0.850 36 S CB 1.395 64.490 63.200 -0.175 0.000 1.151 36 S HN 1.603 nan 8.310 nan 0.000 0.491 37 G N -0.004 108.702 108.800 -0.157 0.000 2.203 37 G HA2 0.030 4.057 3.960 0.112 0.000 0.263 37 G HA3 0.030 4.057 3.960 0.112 0.000 0.263 37 G C 1.113 175.997 174.900 -0.026 0.000 1.012 37 G CA 0.867 45.904 45.100 -0.105 0.000 0.749 37 G HN 2.103 nan 8.290 nan 0.000 0.512 38 G N -1.216 107.572 108.800 -0.020 0.000 2.179 38 G HA2 -0.286 3.742 3.960 0.112 0.000 0.260 38 G HA3 -0.286 3.742 3.960 0.112 0.000 0.260 38 G C 0.473 175.388 174.900 0.024 0.000 0.977 38 G CA 1.201 46.308 45.100 0.013 0.000 0.641 38 G HN 1.419 nan 8.290 nan 0.000 0.533 39 R N 0.959 121.463 120.500 0.007 0.000 2.489 39 R HA 0.462 4.869 4.340 0.112 0.000 0.287 39 R C 1.097 177.424 176.300 0.044 0.000 1.053 39 R CA 0.560 56.688 56.100 0.046 0.000 1.036 39 R CB 0.028 30.346 30.300 0.030 0.000 0.966 39 R HN 0.350 nan 8.270 nan 0.000 0.432 40 G N 4.467 113.307 108.800 0.066 0.000 2.504 40 G HA2 0.367 4.394 3.960 0.112 0.000 0.288 40 G HA3 0.367 4.394 3.960 0.112 0.000 0.288 40 G C -2.398 172.533 174.900 0.053 0.000 1.182 40 G CA -1.322 43.805 45.100 0.045 0.000 0.894 40 G HN 0.553 nan 8.290 nan 0.000 0.521 41 P HA 0.186 nan 4.420 nan 0.000 0.274 41 P C 0.007 177.332 177.300 0.043 0.000 1.231 41 P CA -0.196 62.929 63.100 0.042 0.000 0.790 41 P CB 1.518 33.224 31.700 0.009 0.000 0.951 42 S N 1.047 116.787 115.700 0.067 0.000 2.747 42 S HA 0.346 4.883 4.470 0.112 0.000 0.300 42 S C 1.621 176.252 174.600 0.052 0.000 1.121 42 S CA -0.787 57.453 58.200 0.067 0.000 0.995 42 S CB 0.379 63.648 63.200 0.115 0.000 1.113 42 S HN 0.511 nan 8.310 nan 0.000 0.547 43 I N -2.808 117.794 120.570 0.055 0.000 2.454 43 I HA -0.007 4.230 4.170 0.112 0.000 0.254 43 I C 1.701 177.788 176.117 -0.051 0.000 1.156 43 I CA 1.044 62.341 61.300 -0.005 0.000 1.433 43 I CB -0.424 37.557 38.000 -0.031 0.000 1.082 43 I HN 0.632 nan 8.210 nan 0.000 0.432 44 W N 2.300 123.556 121.300 -0.072 0.000 2.436 44 W HA -0.073 4.682 4.660 0.159 0.000 0.284 44 W C 2.025 178.496 176.519 -0.079 0.000 1.225 44 W CA 1.554 58.827 57.345 -0.119 0.000 1.271 44 W CB -0.227 29.042 29.460 -0.319 0.000 1.114 44 W HN 0.194 nan 8.180 nan 0.000 0.559 45 D N -0.232 120.218 120.400 0.082 0.000 2.097 45 D HA -0.192 4.515 4.640 0.112 0.000 0.195 45 D C 2.273 178.736 176.300 0.271 0.000 0.989 45 D CA 2.020 56.167 54.000 0.245 0.000 0.827 45 D CB -0.661 40.240 40.800 0.168 0.000 0.966 45 D HN 0.063 nan 8.370 nan 0.000 0.456 46 A N 0.198 123.103 122.820 0.141 0.000 1.877 46 A HA -0.154 4.233 4.320 0.112 0.000 0.216 46 A C 2.042 179.709 177.584 0.139 0.000 1.186 46 A CA 1.036 53.136 52.037 0.105 0.000 0.620 46 A CB -1.091 17.933 19.000 0.040 0.000 0.822 46 A HN 0.300 nan 8.150 nan 0.000 0.443 47 F N 1.000 120.914 119.950 -0.061 0.000 2.069 47 F HA -0.137 4.451 4.527 0.102 0.000 0.298 47 F C 2.514 178.323 175.800 0.014 0.000 1.113 47 F CA 1.717 59.633 58.000 -0.140 0.000 1.214 47 F CB -0.348 38.370 39.000 -0.469 0.000 0.978 47 F HN 0.236 nan 8.300 nan 0.000 0.474 48 A N -1.129 121.930 122.820 0.399 0.000 2.015 48 A HA -0.191 4.196 4.320 0.112 0.000 0.219 48 A C 1.889 179.545 177.584 0.119 0.000 1.163 48 A CA 1.515 53.784 52.037 0.388 0.000 0.646 48 A CB -1.181 18.191 19.000 0.620 0.000 0.806 48 A HN 0.653 nan 8.150 nan 0.000 0.448 49 H N -0.361 118.773 119.070 0.106 0.000 2.547 49 H HA 0.040 4.663 4.556 0.111 0.000 0.266 49 H C -0.149 175.173 175.328 -0.009 0.000 0.988 49 H CA 0.793 56.874 56.048 0.056 0.000 1.147 49 H CB 0.079 29.877 29.762 0.059 0.000 1.365 49 H HN 0.304 nan 8.280 nan 0.000 0.589 50 T N 3.743 118.295 114.554 -0.002 0.000 2.749 50 T HA 0.167 4.584 4.350 0.112 0.000 0.295 50 T C -2.322 172.315 174.700 -0.106 0.000 0.936 50 T CA -1.381 60.670 62.100 -0.082 0.000 1.060 50 T CB 1.524 70.285 68.868 -0.179 0.000 0.904 50 T HN 0.090 nan 8.240 nan 0.000 0.500 51 P HA 0.209 nan 4.420 nan 0.000 0.265 51 P C 1.110 178.364 177.300 -0.077 0.000 1.193 51 P CA 0.786 63.856 63.100 -0.050 0.000 0.765 51 P CB 0.316 31.999 31.700 -0.028 0.000 0.823 52 G N 3.004 111.768 108.800 -0.059 0.000 2.225 52 G HA2 -0.299 3.729 3.960 0.112 0.000 0.254 52 G HA3 -0.299 3.729 3.960 0.112 0.000 0.254 52 G C 1.282 176.127 174.900 -0.091 0.000 0.988 52 G CA 0.181 45.246 45.100 -0.058 0.000 0.625 52 G HN 0.465 nan 8.290 nan 0.000 0.527 53 N N -0.092 118.494 118.700 -0.190 0.000 2.216 53 N HA 0.143 4.950 4.740 0.112 0.000 0.183 53 N C 0.911 176.400 175.510 -0.034 0.000 1.017 53 N CA 1.524 54.370 53.050 -0.340 0.000 0.861 53 N CB 0.128 37.988 38.487 -1.046 0.000 0.986 53 N HN 0.459 nan 8.380 nan 0.000 0.428 54 V N 0.497 120.450 119.914 0.065 0.000 2.769 54 V HA 0.597 4.784 4.120 0.112 0.000 0.312 54 V C -0.138 176.033 176.094 0.128 0.000 1.061 54 V CA -1.636 60.790 62.300 0.210 0.000 0.931 54 V CB 1.607 33.664 31.823 0.390 0.000 1.010 54 V HN 0.176 nan 8.190 nan 0.000 0.433 55 A N 2.535 125.420 122.820 0.108 0.000 2.584 55 A HA 0.432 4.819 4.320 0.112 0.000 0.239 55 A C 1.556 179.192 177.584 0.087 0.000 1.043 55 A CA 0.887 52.968 52.037 0.073 0.000 0.756 55 A CB -0.823 18.203 19.000 0.045 0.000 0.963 55 A HN 2.386 nan 8.150 nan 0.000 0.511 56 G N 2.336 111.179 108.800 0.072 0.000 2.166 56 G HA2 -0.303 3.724 3.960 0.112 0.000 0.260 56 G HA3 -0.303 3.724 3.960 0.112 0.000 0.260 56 G C 0.416 175.362 174.900 0.076 0.000 0.986 56 G CA 0.662 45.807 45.100 0.075 0.000 0.683 56 G HN 1.656 nan 8.290 nan 0.000 0.527 57 N N -1.036 117.706 118.700 0.071 0.000 2.721 57 N HA -0.152 4.656 4.740 0.112 0.000 0.249 57 N C 0.590 176.150 175.510 0.084 0.000 1.072 57 N CA 1.874 54.959 53.050 0.058 0.000 0.710 57 N CB -0.515 37.986 38.487 0.024 0.000 0.993 57 N HN 0.752 nan 8.380 nan 0.000 0.547 58 Q N 0.376 120.278 119.800 0.170 0.000 2.249 58 Q HA 0.524 4.932 4.340 0.112 0.000 0.226 58 Q C 0.902 177.082 176.000 0.300 0.000 0.983 58 Q CA -0.151 55.801 55.803 0.248 0.000 0.930 58 Q CB 1.164 30.134 28.738 0.387 0.000 1.193 58 Q HN 0.659 nan 8.270 nan 0.000 0.508 59 N N -3.220 115.589 118.700 0.181 0.000 3.039 59 N HA 0.400 5.208 4.740 0.112 0.000 0.257 59 N C -0.205 174.987 175.510 -0.529 0.000 1.497 59 N CA -0.614 52.353 53.050 -0.139 0.000 0.861 59 N CB 0.330 38.699 38.487 -0.196 0.000 1.479 59 N HN 0.421 nan 8.380 nan 0.000 0.547 60 G N -1.279 106.995 108.800 -0.876 0.000 3.448 60 G HA2 0.062 4.089 3.960 0.112 0.000 0.261 60 G HA3 0.062 4.089 3.960 0.112 0.000 0.261 60 G C -0.148 174.447 174.900 -0.508 0.000 1.173 60 G CA -0.197 44.249 45.100 -1.090 0.000 0.835 60 G HN 0.555 nan 8.290 nan 0.000 0.534 61 D N 0.343 120.638 120.400 -0.174 0.000 2.133 61 D HA -0.126 4.581 4.640 0.112 0.000 0.195 61 D C 2.401 178.642 176.300 -0.098 0.000 0.997 61 D CA 1.101 55.076 54.000 -0.041 0.000 0.840 61 D CB 0.285 41.121 40.800 0.059 0.000 0.947 61 D HN 0.282 nan 8.370 nan 0.000 0.452 62 V N -0.611 119.244 119.914 -0.098 0.000 3.013 62 V HA 0.333 4.521 4.120 0.112 0.000 0.238 62 V C 1.351 177.407 176.094 -0.063 0.000 1.161 62 V CA 0.654 62.908 62.300 -0.077 0.000 1.170 62 V CB -0.033 31.761 31.823 -0.048 0.000 0.917 62 V HN 0.332 nan 8.190 nan 0.000 0.478 63 A N 1.491 124.290 122.820 -0.035 0.000 5.308 63 A HA -0.433 3.955 4.320 0.112 0.000 0.321 63 A C 1.733 179.446 177.584 0.214 0.000 1.849 63 A CA 2.853 54.954 52.037 0.107 0.000 0.713 63 A CB -2.165 16.806 19.000 -0.048 0.000 1.360 63 A HN 1.123 nan 8.150 nan 0.000 0.384 64 T N -2.770 111.894 114.554 0.183 0.000 3.086 64 T HA 0.393 4.811 4.350 0.112 0.000 0.250 64 T C 0.500 175.209 174.700 0.015 0.000 1.074 64 T CA 1.556 63.725 62.100 0.114 0.000 0.988 64 T CB 0.087 68.992 68.868 0.061 0.000 0.988 64 T HN 1.939 nan 8.240 nan 0.000 0.530 65 D N 0.968 121.376 120.400 0.013 0.000 2.772 65 D HA -0.218 4.489 4.640 0.112 0.000 0.233 65 D C 0.734 177.053 176.300 0.032 0.000 1.143 65 D CA 0.977 54.980 54.000 0.004 0.000 0.700 65 D CB -1.615 39.203 40.800 0.030 0.000 1.076 65 D HN 0.713 nan 8.370 nan 0.000 0.430 66 Q N -1.229 118.595 119.800 0.040 0.000 2.234 66 Q HA -0.228 4.180 4.340 0.112 0.000 0.206 66 Q C 1.806 177.892 176.000 0.144 0.000 0.980 66 Q CA 1.380 57.237 55.803 0.090 0.000 0.869 66 Q CB -0.166 28.637 28.738 0.109 0.000 0.912 66 Q HN 0.732 nan 8.270 nan 0.000 0.436 67 Y N 0.025 120.233 120.300 -0.154 0.000 2.151 67 Y HA -0.314 4.296 4.550 0.100 0.000 0.284 67 Y C 1.567 177.431 175.900 -0.059 0.000 1.166 67 Y CA 2.525 60.377 58.100 -0.414 0.000 1.163 67 Y CB -0.093 37.942 38.460 -0.709 0.000 0.974 67 Y HN 0.342 nan 8.280 nan 0.000 0.511 68 H N -1.765 117.418 119.070 0.189 0.000 2.497 68 H HA 0.177 4.805 4.556 0.120 0.000 0.282 68 H C 1.449 176.798 175.328 0.035 0.000 1.003 68 H CA 0.484 56.607 56.048 0.125 0.000 1.307 68 H CB 0.229 30.044 29.762 0.088 0.000 1.437 68 H HN 0.138 nan 8.280 nan 0.000 0.544 69 R N 0.977 121.560 120.500 0.138 0.000 2.427 69 R HA 0.015 4.422 4.340 0.112 0.000 0.262 69 R C 0.772 177.015 176.300 -0.095 0.000 0.943 69 R CA -0.089 55.997 56.100 -0.024 0.000 1.081 69 R CB 0.141 30.426 30.300 -0.025 0.000 1.166 69 R HN 0.496 nan 8.270 nan 0.000 0.534 70 Y N 0.159 120.412 120.300 -0.079 0.000 2.315 70 Y HA -0.063 4.550 4.550 0.105 0.000 0.288 70 Y C 1.466 177.264 175.900 -0.170 0.000 1.154 70 Y CA 0.681 58.714 58.100 -0.112 0.000 1.229 70 Y CB -0.277 38.121 38.460 -0.103 0.000 0.980 70 Y HN -0.194 nan 8.280 nan 0.000 0.540 71 K N 0.546 120.451 120.400 -0.825 0.000 2.103 71 K HA -0.160 4.227 4.320 0.112 0.000 0.204 71 K C 2.112 178.542 176.600 -0.282 0.000 1.052 71 K CA 1.233 57.057 56.287 -0.771 0.000 0.945 71 K CB -0.166 31.626 32.500 -1.180 0.000 0.722 71 K HN 0.542 nan 8.250 nan 0.000 0.443 72 E N 1.433 121.480 120.200 -0.256 0.000 2.038 72 E HA -0.237 4.180 4.350 0.112 0.000 0.195 72 E C 1.226 177.759 176.600 -0.110 0.000 1.000 72 E CA 1.665 57.977 56.400 -0.148 0.000 0.803 72 E CB 0.113 29.726 29.700 -0.144 0.000 0.750 72 E HN 0.178 nan 8.360 nan 0.000 0.448 73 D N 0.059 120.385 120.400 -0.125 0.000 2.117 73 D HA -0.142 4.566 4.640 0.112 0.000 0.197 73 D C 2.096 178.296 176.300 -0.168 0.000 0.987 73 D CA 1.041 54.953 54.000 -0.146 0.000 0.829 73 D CB -0.256 40.452 40.800 -0.153 0.000 0.961 73 D HN 0.125 nan 8.370 nan 0.000 0.460 74 V N 1.576 121.427 119.914 -0.106 0.000 2.343 74 V HA -0.217 3.970 4.120 0.112 0.000 0.247 74 V C 2.001 178.091 176.094 -0.007 0.000 1.051 74 V CA 1.421 63.687 62.300 -0.057 0.000 1.036 74 V CB -0.485 31.434 31.823 0.159 0.000 0.654 74 V HN 0.122 nan 8.190 nan 0.000 0.451 75 N N 0.135 118.867 118.700 0.052 0.000 2.104 75 N HA -0.147 4.660 4.740 0.112 0.000 0.190 75 N C 1.612 177.120 175.510 -0.003 0.000 1.024 75 N CA 1.206 54.275 53.050 0.031 0.000 0.853 75 N CB -0.551 37.960 38.487 0.039 0.000 1.008 75 N HN 0.339 nan 8.380 nan 0.000 0.424 76 L N 1.683 122.888 121.223 -0.030 0.000 2.017 76 L HA -0.055 4.352 4.340 0.112 0.000 0.208 76 L C 2.252 179.121 176.870 -0.002 0.000 1.073 76 L CA 1.501 56.324 54.840 -0.029 0.000 0.745 76 L CB -0.892 41.128 42.059 -0.066 0.000 0.894 76 L HN 0.276 nan 8.230 nan 0.000 0.432 77 M N -1.653 117.926 119.600 -0.035 0.000 2.159 77 M HA -0.230 4.317 4.480 0.112 0.000 0.263 77 M C 2.263 178.644 176.300 0.136 0.000 1.063 77 M CA 2.163 57.489 55.300 0.044 0.000 1.110 77 M CB -0.855 31.670 32.600 -0.125 0.000 1.374 77 M HN 0.177 nan 8.290 nan 0.000 0.411 78 K N 1.178 121.609 120.400 0.052 0.000 2.057 78 K HA -0.136 4.251 4.320 0.112 0.000 0.207 78 K C 2.223 178.855 176.600 0.054 0.000 1.049 78 K CA 1.912 58.230 56.287 0.052 0.000 0.931 78 K CB -0.144 32.356 32.500 0.001 0.000 0.714 78 K HN 0.606 nan 8.250 nan 0.000 0.440 79 S N 0.540 116.266 115.700 0.043 0.000 2.442 79 S HA -0.091 4.446 4.470 0.112 0.000 0.236 79 S C 1.646 176.271 174.600 0.041 0.000 1.007 79 S CA 0.771 58.997 58.200 0.043 0.000 0.965 79 S CB -0.295 62.930 63.200 0.042 0.000 0.773 79 S HN 0.345 nan 8.310 nan 0.000 0.504 80 L N 1.167 122.420 121.223 0.050 0.000 2.629 80 L HA 0.279 4.687 4.340 0.112 0.000 0.230 80 L C 0.235 176.970 176.870 -0.226 0.000 1.151 80 L CA -0.181 54.651 54.840 -0.014 0.000 0.924 80 L CB -0.725 41.415 42.059 0.134 0.000 1.137 80 L HN 0.223 nan 8.230 nan 0.000 0.457 81 N N -0.930 117.704 118.700 -0.111 0.000 2.782 81 N HA -0.205 4.602 4.740 0.112 0.000 0.251 81 N C -0.169 175.197 175.510 -0.239 0.000 1.101 81 N CA 0.847 53.812 53.050 -0.142 0.000 0.764 81 N CB -1.641 36.693 38.487 -0.255 0.000 1.122 81 N HN 0.214 nan 8.380 nan 0.000 0.561 82 F N 1.104 121.045 119.950 -0.014 0.000 2.450 82 F HA 0.123 4.723 4.527 0.122 0.000 0.339 82 F C 1.945 177.771 175.800 0.044 0.000 1.146 82 F CA -0.079 57.907 58.000 -0.024 0.000 1.267 82 F CB 0.583 39.535 39.000 -0.080 0.000 1.178 82 F HN -0.111 nan 8.300 nan 0.000 0.585 83 D N 0.878 121.424 120.400 0.243 0.000 2.392 83 D HA 0.258 4.966 4.640 0.112 0.000 0.206 83 D C 0.220 176.605 176.300 0.142 0.000 1.046 83 D CA 0.503 54.606 54.000 0.172 0.000 0.865 83 D CB 0.565 41.447 40.800 0.138 0.000 0.969 83 D HN 0.406 nan 8.370 nan 0.000 0.509 84 A N 0.093 122.990 122.820 0.129 0.000 2.609 84 A HA 0.541 4.928 4.320 0.112 0.000 0.291 84 A C -2.120 175.648 177.584 0.307 0.000 1.096 84 A CA -0.638 51.511 52.037 0.188 0.000 0.684 84 A CB 1.975 20.994 19.000 0.032 0.000 1.282 84 A HN 0.021 nan 8.150 nan 0.000 0.412 85 Y N 0.796 121.260 120.300 0.274 0.000 2.354 85 Y HA 0.610 5.219 4.550 0.097 0.000 0.330 85 Y C -0.257 175.842 175.900 0.331 0.000 1.011 85 Y CA -0.827 57.423 58.100 0.251 0.000 1.099 85 Y CB 1.466 40.040 38.460 0.190 0.000 1.179 85 Y HN 0.810 nan 8.280 nan 0.000 0.442 86 R N 7.286 127.746 120.500 -0.066 0.000 2.229 86 R HA 0.567 4.974 4.340 0.112 0.000 0.328 86 R C -1.590 174.431 176.300 -0.466 0.000 1.009 86 R CA -0.238 55.670 56.100 -0.320 0.000 0.864 86 R CB 0.256 30.217 30.300 -0.566 0.000 1.085 86 R HN 0.587 nan 8.270 nan 0.000 0.453 87 F N 0.816 120.468 119.950 -0.495 0.000 2.675 87 F HA 0.663 5.252 4.527 0.104 0.000 0.324 87 F C -1.052 174.681 175.800 -0.111 0.000 1.106 87 F CA -1.143 56.622 58.000 -0.392 0.000 0.970 87 F CB 1.322 40.022 39.000 -0.501 0.000 1.385 87 F HN 0.420 nan 8.300 nan 0.000 0.489 88 S N 0.698 116.483 115.700 0.142 0.000 2.607 88 S HA 0.758 5.296 4.470 0.112 0.000 0.303 88 S C -0.967 173.768 174.600 0.224 0.000 1.086 88 S CA -0.775 57.480 58.200 0.093 0.000 0.995 88 S CB 1.535 64.838 63.200 0.173 0.000 1.084 88 S HN 0.715 nan 8.310 nan 0.000 0.507 89 I N 2.349 122.944 120.570 0.042 0.000 2.331 89 I HA 0.266 4.504 4.170 0.112 0.000 0.292 89 I C 0.527 176.773 176.117 0.214 0.000 0.998 89 I CA -0.391 60.802 61.300 -0.178 0.000 1.267 89 I CB 1.737 39.531 38.000 -0.344 0.000 1.386 89 I HN 0.767 nan 8.210 nan 0.000 0.476 90 S N 6.672 122.594 115.700 0.371 0.000 2.430 90 S HA -0.005 4.533 4.470 0.112 0.000 0.282 90 S C 0.874 175.764 174.600 0.484 0.000 1.186 90 S CA -0.414 58.056 58.200 0.451 0.000 1.060 90 S CB 0.236 63.720 63.200 0.472 0.000 0.966 90 S HN 0.705 nan 8.310 nan 0.000 0.501 91 W N 4.871 126.292 121.300 0.201 0.000 2.321 91 W HA -0.179 4.545 4.660 0.105 0.000 0.306 91 W C 2.222 178.778 176.519 0.062 0.000 1.217 91 W CA 2.065 59.342 57.345 -0.113 0.000 1.257 91 W CB -1.221 28.038 29.460 -0.336 0.000 1.145 91 W HN 0.866 nan 8.180 nan 0.000 0.509 92 S N -0.357 115.551 115.700 0.345 0.000 2.561 92 S HA -0.055 4.482 4.470 0.112 0.000 0.225 92 S C 1.891 176.634 174.600 0.239 0.000 0.977 92 S CA 0.794 59.123 58.200 0.215 0.000 0.926 92 S CB -0.304 62.959 63.200 0.106 0.000 0.769 92 S HN 0.395 nan 8.310 nan 0.000 0.533 93 R N 0.391 121.084 120.500 0.321 0.000 2.127 93 R HA 0.160 4.567 4.340 0.112 0.000 0.217 93 R C 1.618 178.105 176.300 0.311 0.000 1.074 93 R CA 0.910 57.200 56.100 0.317 0.000 0.991 93 R CB -0.074 30.491 30.300 0.441 0.000 0.895 93 R HN 0.380 nan 8.270 nan 0.000 0.450 94 I N -0.205 120.574 120.570 0.348 0.000 2.296 94 I HA -0.041 4.196 4.170 0.112 0.000 0.242 94 I C 0.317 176.312 176.117 -0.204 0.000 1.087 94 I CA 1.104 62.487 61.300 0.139 0.000 1.393 94 I CB -0.456 37.704 38.000 0.267 0.000 1.093 94 I HN -0.054 nan 8.210 nan 0.000 0.421 95 F N 1.724 121.793 119.950 0.198 0.000 2.359 95 F HA 0.352 4.945 4.527 0.110 0.000 0.369 95 F C -1.678 174.165 175.800 0.072 0.000 1.084 95 F CA -1.777 56.291 58.000 0.113 0.000 1.096 95 F CB 0.751 39.856 39.000 0.175 0.000 1.335 95 F HN -0.148 nan 8.300 nan 0.000 0.457 96 P HA -0.151 nan 4.420 nan 0.000 0.219 96 P C 0.614 177.950 177.300 0.061 0.000 1.146 96 P CA 1.427 64.588 63.100 0.102 0.000 0.808 96 P CB 0.294 32.036 31.700 0.069 0.000 0.779 97 D N -2.516 117.930 120.400 0.077 0.000 2.363 97 D HA 0.171 4.879 4.640 0.112 0.000 0.214 97 D C 1.587 177.863 176.300 -0.039 0.000 1.093 97 D CA 0.641 54.651 54.000 0.017 0.000 0.837 97 D CB 0.073 40.892 40.800 0.032 0.000 0.948 97 D HN 0.113 nan 8.370 nan 0.000 0.507 98 G N 1.723 110.498 108.800 -0.042 0.000 2.234 98 G HA2 -0.272 3.755 3.960 0.112 0.000 0.260 98 G HA3 -0.272 3.755 3.960 0.112 0.000 0.260 98 G C 0.223 175.073 174.900 -0.084 0.000 0.987 98 G CA 0.665 45.595 45.100 -0.284 0.000 0.625 98 G HN 0.505 nan 8.290 nan 0.000 0.532 99 E N -1.900 118.277 120.200 -0.038 0.000 2.423 99 E HA 0.567 4.984 4.350 0.112 0.000 0.280 99 E C 0.733 177.368 176.600 0.058 0.000 1.030 99 E CA -0.468 55.857 56.400 -0.126 0.000 0.812 99 E CB 1.319 30.996 29.700 -0.038 0.000 1.313 99 E HN 1.765 nan 8.360 nan 0.000 0.456 100 G N 1.802 110.642 108.800 0.068 0.000 2.588 100 G HA2 -0.346 3.681 3.960 0.112 0.000 0.273 100 G HA3 -0.346 3.681 3.960 0.112 0.000 0.273 100 G C -0.215 174.847 174.900 0.270 0.000 1.211 100 G CA 0.173 45.365 45.100 0.154 0.000 0.958 100 G HN 0.767 nan 8.290 nan 0.000 0.543 101 R N 0.451 121.065 120.500 0.190 0.000 2.489 101 R HA 0.422 4.829 4.340 0.112 0.000 0.287 101 R C 0.139 176.462 176.300 0.039 0.000 1.053 101 R CA -0.136 56.030 56.100 0.110 0.000 1.036 101 R CB 0.312 30.652 30.300 0.067 0.000 0.966 101 R HN 0.420 nan 8.270 nan 0.000 0.432 102 V N 4.663 124.498 119.914 -0.132 0.000 2.498 102 V HA 0.015 4.202 4.120 0.112 0.000 0.279 102 V C 0.323 176.308 176.094 -0.182 0.000 1.048 102 V CA -0.499 61.549 62.300 -0.419 0.000 0.967 102 V CB 1.208 32.709 31.823 -0.536 0.000 0.988 102 V HN 0.731 nan 8.190 nan 0.000 0.473 103 N N 4.453 123.056 118.700 -0.162 0.000 2.482 103 N HA 0.108 4.915 4.740 0.112 0.000 0.242 103 N C 1.054 176.587 175.510 0.037 0.000 1.100 103 N CA -0.117 52.922 53.050 -0.019 0.000 0.946 103 N CB 0.956 39.462 38.487 0.031 0.000 1.227 103 N HN 0.531 nan 8.380 nan 0.000 0.508 104 Q N 1.856 121.687 119.800 0.051 0.000 2.135 104 Q HA -0.210 4.198 4.340 0.112 0.000 0.204 104 Q C 1.125 177.206 176.000 0.135 0.000 0.981 104 Q CA 1.238 57.099 55.803 0.096 0.000 0.856 104 Q CB -0.086 28.701 28.738 0.080 0.000 0.902 104 Q HN 0.802 nan 8.270 nan 0.000 0.425 105 E N -0.122 120.153 120.200 0.125 0.000 2.110 105 E HA -0.143 4.274 4.350 0.112 0.000 0.193 105 E C 1.942 178.670 176.600 0.214 0.000 0.988 105 E CA 1.060 57.553 56.400 0.155 0.000 0.804 105 E CB -0.173 29.606 29.700 0.133 0.000 0.745 105 E HN 0.411 nan 8.360 nan 0.000 0.458 106 G N 0.458 109.392 108.800 0.224 0.000 2.421 106 G HA2 -0.234 3.793 3.960 0.112 0.000 0.216 106 G HA3 -0.234 3.793 3.960 0.112 0.000 0.216 106 G C 1.653 176.808 174.900 0.424 0.000 1.171 106 G CA 0.935 46.223 45.100 0.314 0.000 0.775 106 G HN 0.227 nan 8.290 nan 0.000 0.543 107 V N 1.797 121.960 119.914 0.414 0.000 2.282 107 V HA -0.214 3.974 4.120 0.112 0.000 0.249 107 V C 3.358 179.703 176.094 0.419 0.000 1.057 107 V CA 2.163 64.781 62.300 0.530 0.000 1.032 107 V CB -1.027 31.030 31.823 0.389 0.000 0.645 107 V HN 0.487 nan 8.190 nan 0.000 0.447 108 A N -0.863 122.111 122.820 0.257 0.000 1.908 108 A HA -0.288 4.099 4.320 0.112 0.000 0.218 108 A C 2.162 179.783 177.584 0.062 0.000 1.181 108 A CA 2.210 54.344 52.037 0.161 0.000 0.627 108 A CB -0.799 18.279 19.000 0.130 0.000 0.818 108 A HN 0.665 nan 8.150 nan 0.000 0.445 109 Y N -0.503 119.728 120.300 -0.114 0.000 2.097 109 Y HA -0.294 4.324 4.550 0.113 0.000 0.282 109 Y C 2.154 177.755 175.900 -0.499 0.000 1.152 109 Y CA 2.025 59.847 58.100 -0.463 0.000 1.136 109 Y CB -0.743 37.325 38.460 -0.653 0.000 0.975 109 Y HN 0.382 nan 8.280 nan 0.000 0.498 110 Y N 0.363 120.510 120.300 -0.255 0.000 2.242 110 Y HA -0.210 4.402 4.550 0.103 0.000 0.291 110 Y C 2.487 178.209 175.900 -0.297 0.000 1.137 110 Y CA 1.460 59.309 58.100 -0.418 0.000 1.181 110 Y CB -0.925 37.320 38.460 -0.359 0.000 0.989 110 Y HN 0.194 nan 8.280 nan 0.000 0.527 111 N N 0.334 119.129 118.700 0.158 0.000 2.069 111 N HA -0.186 4.621 4.740 0.112 0.000 0.191 111 N C 1.447 176.949 175.510 -0.013 0.000 1.031 111 N CA 1.383 54.538 53.050 0.176 0.000 0.852 111 N CB -0.520 38.109 38.487 0.237 0.000 1.018 111 N HN 0.379 nan 8.380 nan 0.000 0.423 112 N N 0.957 119.570 118.700 -0.144 0.000 2.120 112 N HA -0.116 4.691 4.740 0.112 0.000 0.188 112 N C 1.806 177.176 175.510 -0.234 0.000 1.024 112 N CA 0.422 53.381 53.050 -0.152 0.000 0.852 112 N CB -0.531 37.851 38.487 -0.176 0.000 1.003 112 N HN 0.193 nan 8.380 nan 0.000 0.424 113 L N 1.300 122.117 121.223 -0.677 0.000 1.994 113 L HA 0.006 4.414 4.340 0.112 0.000 0.208 113 L C 2.006 178.764 176.870 -0.187 0.000 1.071 113 L CA 1.289 55.764 54.840 -0.608 0.000 0.745 113 L CB -0.725 40.689 42.059 -1.075 0.000 0.892 113 L HN 0.064 nan 8.230 nan 0.000 0.431 114 I N 0.129 120.614 120.570 -0.142 0.000 2.163 114 I HA -0.344 3.893 4.170 0.112 0.000 0.243 114 I C 2.156 178.309 176.117 0.059 0.000 1.085 114 I CA 1.450 62.763 61.300 0.022 0.000 1.347 114 I CB -0.594 37.437 38.000 0.052 0.000 1.044 114 I HN 0.397 nan 8.210 nan 0.000 0.408 115 N N 0.025 118.764 118.700 0.066 0.000 2.120 115 N HA -0.243 4.564 4.740 0.112 0.000 0.188 115 N C 1.835 177.416 175.510 0.118 0.000 1.024 115 N CA 1.420 54.524 53.050 0.091 0.000 0.852 115 N CB -0.568 37.977 38.487 0.098 0.000 1.003 115 N HN 0.370 nan 8.380 nan 0.000 0.424 116 Y N 1.563 121.884 120.300 0.036 0.000 2.200 116 Y HA -0.007 4.609 4.550 0.111 0.000 0.290 116 Y C 2.212 178.127 175.900 0.026 0.000 1.137 116 Y CA 0.989 59.116 58.100 0.044 0.000 1.163 116 Y CB -0.398 38.124 38.460 0.103 0.000 0.988 116 Y HN -0.034 nan 8.280 nan 0.000 0.518 117 L N -0.760 120.499 121.223 0.060 0.000 1.989 117 L HA -0.302 4.105 4.340 0.112 0.000 0.211 117 L C 2.420 179.268 176.870 -0.037 0.000 1.071 117 L CA 1.598 56.444 54.840 0.010 0.000 0.749 117 L CB -0.748 41.380 42.059 0.115 0.000 0.890 117 L HN 0.252 nan 8.230 nan 0.000 0.431 118 L N -0.925 120.295 121.223 -0.004 0.000 2.056 118 L HA -0.240 4.168 4.340 0.112 0.000 0.207 118 L C 2.716 179.551 176.870 -0.058 0.000 1.078 118 L CA 1.177 56.012 54.840 -0.008 0.000 0.749 118 L CB -0.572 41.498 42.059 0.020 0.000 0.901 118 L HN 0.399 nan 8.230 nan 0.000 0.433 119 Q N 0.468 120.208 119.800 -0.100 0.000 2.152 119 Q HA -0.219 4.188 4.340 0.112 0.000 0.206 119 Q C 1.498 177.372 176.000 -0.208 0.000 0.985 119 Q CA 1.398 57.114 55.803 -0.145 0.000 0.863 119 Q CB 0.210 28.848 28.738 -0.167 0.000 0.904 119 Q HN 0.323 nan 8.270 nan 0.000 0.422 120 K N -0.910 119.312 120.400 -0.296 0.000 2.417 120 K HA 0.094 4.481 4.320 0.112 0.000 0.196 120 K C 0.705 177.231 176.600 -0.124 0.000 1.023 120 K CA 0.723 56.856 56.287 -0.256 0.000 1.122 120 K CB 0.652 32.928 32.500 -0.373 0.000 0.850 120 K HN 0.411 nan 8.250 nan 0.000 0.521 121 G N 2.029 110.780 108.800 -0.081 0.000 2.176 121 G HA2 -0.199 3.828 3.960 0.112 0.000 0.252 121 G HA3 -0.199 3.828 3.960 0.112 0.000 0.252 121 G C -0.060 174.846 174.900 0.010 0.000 1.024 121 G CA -0.230 44.851 45.100 -0.033 0.000 0.755 121 G HN 0.185 nan 8.290 nan 0.000 0.507 122 I N 1.324 121.909 120.570 0.025 0.000 2.378 122 I HA 0.319 4.557 4.170 0.112 0.000 0.291 122 I C 0.679 176.880 176.117 0.139 0.000 0.992 122 I CA -0.453 60.902 61.300 0.092 0.000 1.154 122 I CB 1.263 39.315 38.000 0.086 0.000 1.315 122 I HN -0.007 nan 8.210 nan 0.000 0.448 123 T N 8.442 123.106 114.554 0.182 0.000 2.779 123 T HA 0.219 4.636 4.350 0.112 0.000 0.296 123 T C -2.294 172.589 174.700 0.306 0.000 0.938 123 T CA -0.952 61.271 62.100 0.206 0.000 1.119 123 T CB 0.487 69.485 68.868 0.217 0.000 0.891 123 T HN 0.375 nan 8.240 nan 0.000 0.526 124 P HA 0.196 nan 4.420 nan 0.000 0.276 124 P C -1.301 176.014 177.300 0.026 0.000 1.243 124 P CA -0.423 62.819 63.100 0.237 0.000 0.768 124 P CB 0.344 32.155 31.700 0.185 0.000 0.856 125 Y N 2.086 122.291 120.300 -0.157 0.000 2.356 125 Y HA 0.308 4.925 4.550 0.111 0.000 0.334 125 Y C 0.224 175.862 175.900 -0.436 0.000 0.958 125 Y CA -0.698 57.246 58.100 -0.261 0.000 1.196 125 Y CB 1.596 39.929 38.460 -0.212 0.000 1.137 125 Y HN 0.077 nan 8.280 nan 0.000 0.485 126 V N 4.046 123.698 119.914 -0.436 0.000 2.378 126 V HA 0.303 4.491 4.120 0.112 0.000 0.288 126 V C -0.392 175.639 176.094 -0.106 0.000 1.016 126 V CA -1.240 60.688 62.300 -0.619 0.000 0.840 126 V CB 1.413 32.693 31.823 -0.906 0.000 0.994 126 V HN 0.662 nan 8.190 nan 0.000 0.431 127 N N 2.932 121.597 118.700 -0.058 0.000 2.488 127 N HA 0.376 5.183 4.740 0.112 0.000 0.274 127 N C 0.922 176.512 175.510 0.134 0.000 1.111 127 N CA -0.341 52.791 53.050 0.138 0.000 0.974 127 N CB 1.310 39.867 38.487 0.118 0.000 1.089 127 N HN 0.627 nan 8.380 nan 0.000 0.465 128 L N 1.643 122.983 121.223 0.194 0.000 2.341 128 L HA 0.085 4.493 4.340 0.112 0.000 0.214 128 L C -0.246 176.939 176.870 0.525 0.000 1.115 128 L CA 0.511 55.471 54.840 0.199 0.000 0.820 128 L CB -0.041 41.987 42.059 -0.051 0.000 0.944 128 L HN 0.599 nan 8.230 nan 0.000 0.452 129 Y N -0.973 119.529 120.300 0.336 0.000 2.401 129 Y HA 0.339 4.965 4.550 0.127 0.000 0.330 129 Y C -0.966 175.137 175.900 0.339 0.000 1.071 129 Y CA -1.030 57.359 58.100 0.482 0.000 1.049 129 Y CB 1.155 40.004 38.460 0.649 0.000 1.239 129 Y HN -0.036 nan 8.280 nan 0.000 0.437 130 H N 6.563 125.498 119.070 -0.224 0.000 2.490 130 H HA 0.268 4.907 4.556 0.138 0.000 0.230 130 H C -0.670 174.415 175.328 -0.404 0.000 1.417 130 H CA -0.206 55.654 56.048 -0.313 0.000 1.449 130 H CB -0.217 29.460 29.762 -0.142 0.000 1.649 130 H HN 0.924 nan 8.280 nan 0.000 0.519 131 Y N -0.512 119.524 120.300 -0.440 0.000 4.784 131 Y HA -0.359 4.255 4.550 0.107 0.000 0.278 131 Y C 0.366 176.249 175.900 -0.029 0.000 0.980 131 Y CA 0.563 58.549 58.100 -0.190 0.000 1.845 131 Y CB -0.918 37.331 38.460 -0.351 0.000 1.177 131 Y HN 0.554 nan 8.280 nan 0.000 0.460 132 D N 1.667 122.033 120.400 -0.057 0.000 3.134 132 D HA 0.301 5.008 4.640 0.112 0.000 0.248 132 D C 0.006 176.460 176.300 0.257 0.000 1.273 132 D CA -0.249 53.863 54.000 0.187 0.000 0.904 132 D CB -0.088 40.850 40.800 0.231 0.000 1.089 132 D HN 0.226 nan 8.370 nan 0.000 0.478 133 L N 1.109 122.590 121.223 0.431 0.000 2.601 133 L HA 0.150 4.558 4.340 0.112 0.000 0.277 133 L C -2.269 174.623 176.870 0.037 0.000 1.219 133 L CA -1.012 54.063 54.840 0.392 0.000 0.915 133 L CB 0.076 42.372 42.059 0.395 0.000 1.160 133 L HN -0.038 nan 8.230 nan 0.000 0.494 134 P HA -0.090 nan 4.420 nan 0.000 0.261 134 P C 0.497 177.700 177.300 -0.162 0.000 1.183 134 P CA -0.018 62.939 63.100 -0.238 0.000 0.761 134 P CB 0.519 31.924 31.700 -0.493 0.000 0.785 135 L N 5.392 126.570 121.223 -0.076 0.000 2.081 135 L HA -0.243 4.165 4.340 0.112 0.000 0.212 135 L C 2.120 178.942 176.870 -0.079 0.000 1.080 135 L CA 2.358 57.163 54.840 -0.059 0.000 0.754 135 L CB -1.363 40.677 42.059 -0.032 0.000 0.893 135 L HN 0.420 nan 8.230 nan 0.000 0.433 136 A N -0.776 121.991 122.820 -0.089 0.000 1.940 136 A HA -0.169 4.219 4.320 0.112 0.000 0.219 136 A C 2.229 179.766 177.584 -0.078 0.000 1.176 136 A CA 1.957 53.946 52.037 -0.080 0.000 0.631 136 A CB -0.768 18.192 19.000 -0.066 0.000 0.814 136 A HN 0.525 nan 8.150 nan 0.000 0.446 137 L N -1.200 119.950 121.223 -0.120 0.000 2.109 137 L HA -0.129 4.279 4.340 0.112 0.000 0.207 137 L C 2.591 179.428 176.870 -0.055 0.000 1.086 137 L CA 1.475 56.279 54.840 -0.060 0.000 0.760 137 L CB -0.539 41.331 42.059 -0.315 0.000 0.910 137 L HN 0.418 nan 8.230 nan 0.000 0.437 138 E N 1.190 121.326 120.200 -0.107 0.000 2.058 138 E HA -0.224 4.193 4.350 0.112 0.000 0.194 138 E C 2.097 178.665 176.600 -0.053 0.000 0.997 138 E CA 1.662 58.018 56.400 -0.074 0.000 0.801 138 E CB 0.053 29.719 29.700 -0.056 0.000 0.746 138 E HN 0.280 nan 8.360 nan 0.000 0.450 139 K N -0.146 120.215 120.400 -0.064 0.000 2.062 139 K HA -0.093 4.294 4.320 0.112 0.000 0.205 139 K C 2.302 178.835 176.600 -0.111 0.000 1.051 139 K CA 1.301 57.544 56.287 -0.074 0.000 0.941 139 K CB -0.107 32.351 32.500 -0.071 0.000 0.719 139 K HN 0.014 nan 8.250 nan 0.000 0.440 140 K N -0.127 120.178 120.400 -0.158 0.000 2.116 140 K HA -0.083 4.305 4.320 0.112 0.000 0.203 140 K C 1.170 177.512 176.600 -0.429 0.000 1.052 140 K CA 1.235 57.317 56.287 -0.342 0.000 0.952 140 K CB 0.197 32.395 32.500 -0.503 0.000 0.729 140 K HN 0.125 nan 8.250 nan 0.000 0.446 141 Y N -1.439 118.794 120.300 -0.111 0.000 2.444 141 Y HA 0.263 4.880 4.550 0.111 0.000 0.252 141 Y C 1.076 176.911 175.900 -0.108 0.000 1.091 141 Y CA 0.156 58.187 58.100 -0.114 0.000 1.276 141 Y CB 1.594 39.962 38.460 -0.153 0.000 1.170 141 Y HN 0.262 nan 8.280 nan 0.000 0.517 142 G N 0.458 109.273 108.800 0.026 0.000 2.137 142 G HA2 -0.060 3.967 3.960 0.112 0.000 0.237 142 G HA3 -0.060 3.967 3.960 0.112 0.000 0.237 142 G C 0.998 175.887 174.900 -0.019 0.000 1.002 142 G CA 0.134 45.239 45.100 0.008 0.000 0.702 142 G HN 0.982 nan 8.290 nan 0.000 0.515 143 G N -0.618 108.116 108.800 -0.111 0.000 2.614 143 G HA2 -0.338 3.689 3.960 0.112 0.000 0.303 143 G HA3 -0.338 3.689 3.960 0.112 0.000 0.303 143 G C 0.927 175.583 174.900 -0.407 0.000 1.270 143 G CA 1.074 45.979 45.100 -0.325 0.000 0.988 143 G HN 1.096 nan 8.290 nan 0.000 0.551 144 W N 0.881 122.091 121.300 -0.149 0.000 2.825 144 W HA 0.384 5.109 4.660 0.108 0.000 0.243 144 W C 2.496 178.808 176.519 -0.346 0.000 1.293 144 W CA 0.174 57.285 57.345 -0.389 0.000 1.403 144 W CB -0.213 28.842 29.460 -0.675 0.000 1.134 144 W HN 0.310 nan 8.180 nan 0.000 0.666 145 L N 0.205 121.387 121.223 -0.068 0.000 2.291 145 L HA -0.085 4.322 4.340 0.112 0.000 0.214 145 L C 1.136 177.981 176.870 -0.041 0.000 1.120 145 L CA 0.629 55.431 54.840 -0.063 0.000 0.799 145 L CB -0.552 41.514 42.059 0.012 0.000 0.925 145 L HN -0.102 nan 8.230 nan 0.000 0.446 146 N N 0.351 119.015 118.700 -0.061 0.000 2.426 146 N HA 0.184 4.991 4.740 0.112 0.000 0.257 146 N C 0.764 176.239 175.510 -0.058 0.000 1.002 146 N CA 0.345 53.369 53.050 -0.043 0.000 0.942 146 N CB 1.895 40.365 38.487 -0.027 0.000 1.112 146 N HN 0.022 nan 8.380 nan 0.000 0.499 147 A N 4.052 126.863 122.820 -0.015 0.000 2.032 147 A HA -0.197 4.190 4.320 0.112 0.000 0.221 147 A C 1.927 179.499 177.584 -0.020 0.000 1.165 147 A CA 1.488 53.528 52.037 0.004 0.000 0.645 147 A CB -0.259 18.761 19.000 0.033 0.000 0.807 147 A HN 0.706 nan 8.150 nan 0.000 0.453 148 K N -0.647 119.722 120.400 -0.052 0.000 2.360 148 K HA -0.099 4.289 4.320 0.112 0.000 0.201 148 K C 1.686 178.176 176.600 -0.183 0.000 1.046 148 K CA 1.271 57.494 56.287 -0.106 0.000 0.940 148 K CB -0.357 32.074 32.500 -0.116 0.000 0.748 148 K HN 0.352 nan 8.250 nan 0.000 0.465 149 M N -0.022 119.455 119.600 -0.207 0.000 2.195 149 M HA -0.129 4.418 4.480 0.112 0.000 0.260 149 M C 2.078 178.405 176.300 0.044 0.000 1.066 149 M CA 1.736 56.901 55.300 -0.226 0.000 1.089 149 M CB -1.326 31.005 32.600 -0.448 0.000 1.377 149 M HN 0.307 nan 8.290 nan 0.000 0.411 150 A N 0.275 123.148 122.820 0.088 0.000 1.877 150 A HA -0.191 4.196 4.320 0.112 0.000 0.216 150 A C 1.941 179.612 177.584 0.145 0.000 1.186 150 A CA 2.029 54.172 52.037 0.177 0.000 0.620 150 A CB -0.719 18.358 19.000 0.129 0.000 0.822 150 A HN 0.385 nan 8.150 nan 0.000 0.443 151 D N 0.002 120.433 120.400 0.051 0.000 2.097 151 D HA -0.116 4.592 4.640 0.112 0.000 0.195 151 D C 1.975 178.281 176.300 0.010 0.000 0.989 151 D CA 1.175 55.185 54.000 0.017 0.000 0.827 151 D CB -0.385 40.402 40.800 -0.022 0.000 0.966 151 D HN 0.444 nan 8.370 nan 0.000 0.456 152 L N -0.409 120.806 121.223 -0.013 0.000 2.046 152 L HA -0.146 4.261 4.340 0.112 0.000 0.208 152 L C 2.362 179.361 176.870 0.215 0.000 1.077 152 L CA 0.781 55.641 54.840 0.033 0.000 0.747 152 L CB -0.384 41.612 42.059 -0.106 0.000 0.896 152 L HN -0.023 nan 8.230 nan 0.000 0.432 153 F N 0.645 120.677 119.950 0.137 0.000 2.146 153 F HA -0.210 4.382 4.527 0.109 0.000 0.298 153 F C 2.485 178.233 175.800 -0.087 0.000 1.096 153 F CA 1.883 59.908 58.000 0.042 0.000 1.275 153 F CB -0.441 38.727 39.000 0.281 0.000 1.008 153 F HN -0.062 nan 8.300 nan 0.000 0.480 154 T N 0.195 114.729 114.554 -0.033 0.000 2.720 154 T HA -0.174 4.244 4.350 0.112 0.000 0.268 154 T C 1.764 176.326 174.700 -0.230 0.000 1.037 154 T CA 1.585 63.595 62.100 -0.151 0.000 1.144 154 T CB -0.235 68.635 68.868 0.003 0.000 0.864 154 T HN 0.205 nan 8.240 nan 0.000 0.444 155 E N 0.437 120.547 120.200 -0.151 0.000 2.072 155 E HA -0.086 4.331 4.350 0.112 0.000 0.191 155 E C 1.871 178.352 176.600 -0.197 0.000 0.985 155 E CA 0.924 57.244 56.400 -0.132 0.000 0.801 155 E CB -0.544 29.093 29.700 -0.105 0.000 0.750 155 E HN 0.636 nan 8.360 nan 0.000 0.452 156 Y N 1.484 121.489 120.300 -0.492 0.000 2.128 156 Y HA -0.199 4.417 4.550 0.110 0.000 0.284 156 Y C 2.216 177.745 175.900 -0.619 0.000 1.154 156 Y CA 1.632 59.374 58.100 -0.597 0.000 1.149 156 Y CB -0.750 37.016 38.460 -1.157 0.000 0.976 156 Y HN -0.014 nan 8.280 nan 0.000 0.505 157 A N 0.177 122.262 122.820 -1.224 0.000 1.908 157 A HA -0.239 4.148 4.320 0.112 0.000 0.218 157 A C 2.216 178.948 177.584 -1.419 0.000 1.181 157 A CA 1.949 53.017 52.037 -1.615 0.000 0.627 157 A CB -1.178 16.921 19.000 -1.501 0.000 0.818 157 A HN 0.645 nan 8.150 nan 0.000 0.445 158 D N -1.086 118.923 120.400 -0.652 0.000 2.104 158 D HA -0.201 4.506 4.640 0.112 0.000 0.194 158 D C 1.773 177.906 176.300 -0.278 0.000 0.994 158 D CA 1.586 55.447 54.000 -0.232 0.000 0.830 158 D CB -0.276 40.547 40.800 0.038 0.000 0.959 158 D HN 0.378 nan 8.370 nan 0.000 0.452 159 F N 1.235 121.016 119.950 -0.281 0.000 2.126 159 F HA -0.227 4.366 4.527 0.110 0.000 0.299 159 F C 2.566 178.173 175.800 -0.321 0.000 1.096 159 F CA 1.454 59.364 58.000 -0.150 0.000 1.255 159 F CB -0.502 38.599 39.000 0.168 0.000 0.997 159 F HN 0.103 nan 8.300 nan 0.000 0.479 160 C N 0.127 119.146 119.300 -0.468 0.000 2.446 160 C HA -0.157 4.370 4.460 0.112 0.000 0.277 160 C C 2.642 177.336 174.990 -0.493 0.000 1.275 160 C CA 0.616 59.369 59.018 -0.443 0.000 1.727 160 C CB -1.644 25.731 27.740 -0.608 0.000 2.010 160 C HN 0.467 nan 8.230 nan 0.000 0.486 161 F N 1.652 121.129 119.950 -0.789 0.000 2.095 161 F HA -0.123 4.472 4.527 0.113 0.000 0.298 161 F C 2.412 177.739 175.800 -0.789 0.000 1.104 161 F CA 1.466 58.952 58.000 -0.858 0.000 1.232 161 F CB -1.195 37.123 39.000 -1.138 0.000 0.987 161 F HN 0.235 nan 8.300 nan 0.000 0.475 162 K N -0.145 119.802 120.400 -0.755 0.000 2.032 162 K HA -0.167 4.221 4.320 0.112 0.000 0.209 162 K C 1.893 178.249 176.600 -0.407 0.000 1.048 162 K CA 2.054 58.068 56.287 -0.455 0.000 0.927 162 K CB -0.318 32.023 32.500 -0.264 0.000 0.712 162 K HN 0.251 nan 8.250 nan 0.000 0.441 163 T N -0.224 113.909 114.554 -0.703 0.000 2.896 163 T HA -0.007 4.410 4.350 0.112 0.000 0.263 163 T C 1.079 175.350 174.700 -0.715 0.000 1.050 163 T CA 1.015 62.564 62.100 -0.919 0.000 1.140 163 T CB -0.042 67.843 68.868 -1.639 0.000 0.877 163 T HN 0.162 nan 8.240 nan 0.000 0.457 164 F N 0.036 119.978 119.950 -0.012 0.000 2.752 164 F HA 0.430 5.028 4.527 0.118 0.000 0.310 164 F C 2.272 178.187 175.800 0.191 0.000 1.097 164 F CA -0.793 57.276 58.000 0.115 0.000 1.238 164 F CB -0.533 38.591 39.000 0.206 0.000 1.061 164 F HN 0.131 nan 8.300 nan 0.000 0.591 165 G N 0.262 109.315 108.800 0.421 0.000 2.559 165 G HA2 -0.190 3.837 3.960 0.112 0.000 0.216 165 G HA3 -0.190 3.837 3.960 0.112 0.000 0.216 165 G C 1.441 176.481 174.900 0.233 0.000 1.126 165 G CA 0.571 45.956 45.100 0.475 0.000 0.778 165 G HN 0.173 nan 8.290 nan 0.000 0.543 166 N N 0.292 119.077 118.700 0.141 0.000 2.453 166 N HA 0.001 4.809 4.740 0.112 0.000 0.183 166 N C 2.125 177.680 175.510 0.076 0.000 1.041 166 N CA 0.579 53.682 53.050 0.089 0.000 0.900 166 N CB -0.003 38.519 38.487 0.057 0.000 0.961 166 N HN 0.385 nan 8.380 nan 0.000 0.443 167 R N -0.722 119.834 120.500 0.093 0.000 2.194 167 R HA 0.251 4.658 4.340 0.112 0.000 0.194 167 R C 0.010 176.305 176.300 -0.009 0.000 0.985 167 R CA 0.036 56.169 56.100 0.055 0.000 1.104 167 R CB 0.638 30.988 30.300 0.083 0.000 1.092 167 R HN -0.120 nan 8.270 nan 0.000 0.555 168 V N 2.935 122.817 119.914 -0.054 0.000 2.432 168 V HA 0.107 4.294 4.120 0.112 0.000 0.271 168 V C 0.507 176.387 176.094 -0.357 0.000 1.046 168 V CA 0.240 62.331 62.300 -0.347 0.000 0.945 168 V CB 1.507 32.838 31.823 -0.820 0.000 0.992 168 V HN 0.176 nan 8.190 nan 0.000 0.471 169 K N 2.682 122.839 120.400 -0.405 0.000 2.402 169 K HA 0.250 4.637 4.320 0.112 0.000 0.204 169 K C -0.233 175.915 176.600 -0.754 0.000 1.056 169 K CA 0.077 56.109 56.287 -0.425 0.000 1.069 169 K CB 0.482 32.766 32.500 -0.359 0.000 0.888 169 K HN 0.769 nan 8.250 nan 0.000 0.546 170 H N -0.853 117.794 119.070 -0.706 0.000 2.991 170 H HA 0.295 4.919 4.556 0.112 0.000 0.304 170 H C -1.230 173.626 175.328 -0.786 0.000 1.040 170 H CA -0.537 55.078 56.048 -0.723 0.000 1.410 170 H CB 0.465 29.451 29.762 -1.295 0.000 1.529 170 H HN -0.049 nan 8.280 nan 0.000 0.509 171 W N 2.845 123.909 121.300 -0.393 0.000 2.647 171 W HA 0.629 5.355 4.660 0.110 0.000 0.353 171 W C -0.864 175.353 176.519 -0.503 0.000 1.080 171 W CA -0.732 56.398 57.345 -0.359 0.000 1.208 171 W CB 1.254 30.552 29.460 -0.270 0.000 1.396 171 W HN 0.314 nan 8.180 nan 0.000 0.573 172 F N 0.323 120.418 119.950 0.242 0.000 2.563 172 F HA 0.321 4.917 4.527 0.115 0.000 0.316 172 F C 1.295 177.152 175.800 0.095 0.000 1.076 172 F CA -0.816 57.280 58.000 0.160 0.000 0.921 172 F CB 1.961 41.010 39.000 0.082 0.000 1.209 172 F HN 0.402 nan 8.300 nan 0.000 0.462 173 T N -1.143 113.547 114.554 0.226 0.000 2.739 173 T HA 0.193 4.610 4.350 0.112 0.000 0.249 173 T C 0.294 174.815 174.700 -0.298 0.000 1.050 173 T CA 0.845 62.904 62.100 -0.069 0.000 1.165 173 T CB -0.232 68.546 68.868 -0.149 0.000 0.872 173 T HN 0.233 nan 8.240 nan 0.000 0.411 174 F N 1.491 121.512 119.950 0.118 0.000 2.523 174 F HA 0.599 5.191 4.527 0.109 0.000 0.329 174 F C 0.079 175.759 175.800 -0.199 0.000 1.061 174 F CA -1.441 56.520 58.000 -0.065 0.000 0.967 174 F CB 1.434 40.201 39.000 -0.389 0.000 1.218 174 F HN 0.123 nan 8.300 nan 0.000 0.480 175 N N 1.027 119.662 118.700 -0.108 0.000 2.446 175 N HA 0.220 5.028 4.740 0.112 0.000 0.265 175 N C -1.404 173.835 175.510 -0.451 0.000 0.975 175 N CA -0.293 52.494 53.050 -0.438 0.000 0.928 175 N CB 0.549 38.458 38.487 -0.963 0.000 1.160 175 N HN 0.594 nan 8.380 nan 0.000 0.495 176 Q N 1.787 121.333 119.800 -0.423 0.000 2.447 176 Q HA -0.144 4.264 4.340 0.112 0.000 0.348 176 Q C -1.713 173.965 176.000 -0.536 0.000 1.421 176 Q CA 0.246 55.815 55.803 -0.390 0.000 0.978 176 Q CB -0.798 27.808 28.738 -0.220 0.000 1.191 176 Q HN 0.673 nan 8.270 nan 0.000 0.371 177 P HA -0.228 nan 4.420 nan 0.000 0.219 177 P C 1.086 177.905 177.300 -0.800 0.000 1.146 177 P CA 1.079 63.382 63.100 -1.329 0.000 0.808 177 P CB -0.004 30.638 31.700 -1.763 0.000 0.779 178 R N -0.113 119.985 120.500 -0.670 0.000 2.091 178 R HA -0.107 4.301 4.340 0.112 0.000 0.238 178 R C 2.147 178.369 176.300 -0.130 0.000 1.136 178 R CA 1.323 57.298 56.100 -0.209 0.000 0.959 178 R CB -0.388 29.932 30.300 0.033 0.000 0.856 178 R HN 0.087 nan 8.270 nan 0.000 0.437 179 I N 0.357 120.808 120.570 -0.199 0.000 2.353 179 I HA -0.167 4.071 4.170 0.112 0.000 0.248 179 I C 2.366 178.325 176.117 -0.263 0.000 1.119 179 I CA 0.793 61.973 61.300 -0.200 0.000 1.417 179 I CB -0.896 36.971 38.000 -0.222 0.000 1.078 179 I HN 0.024 nan 8.210 nan 0.000 0.421 180 V N 1.703 121.442 119.914 -0.292 0.000 2.287 180 V HA -0.287 3.900 4.120 0.112 0.000 0.248 180 V C 2.895 179.020 176.094 0.052 0.000 1.053 180 V CA 2.003 64.207 62.300 -0.160 0.000 1.027 180 V CB -1.239 30.563 31.823 -0.036 0.000 0.646 180 V HN 0.446 nan 8.190 nan 0.000 0.447 181 A N -0.269 122.551 122.820 0.001 0.000 1.877 181 A HA -0.208 4.180 4.320 0.112 0.000 0.216 181 A C 2.182 179.814 177.584 0.081 0.000 1.186 181 A CA 2.259 54.328 52.037 0.054 0.000 0.620 181 A CB -0.614 18.340 19.000 -0.077 0.000 0.822 181 A HN 0.453 nan 8.150 nan 0.000 0.443 182 L N -0.335 120.903 121.223 0.024 0.000 1.976 182 L HA -0.087 4.320 4.340 0.112 0.000 0.209 182 L C 2.324 179.206 176.870 0.019 0.000 1.071 182 L CA 1.916 56.798 54.840 0.070 0.000 0.746 182 L CB -0.413 41.719 42.059 0.122 0.000 0.890 182 L HN 0.400 nan 8.230 nan 0.000 0.432 183 L N -1.164 120.020 121.223 -0.065 0.000 2.179 183 L HA 0.045 4.453 4.340 0.112 0.000 0.208 183 L C 2.429 179.202 176.870 -0.161 0.000 1.096 183 L CA 0.874 55.640 54.840 -0.124 0.000 0.779 183 L CB -1.150 40.789 42.059 -0.201 0.000 0.922 183 L HN 0.453 nan 8.230 nan 0.000 0.443 184 G N -1.272 107.433 108.800 -0.158 0.000 2.430 184 G HA2 -0.193 3.835 3.960 0.112 0.000 0.216 184 G HA3 -0.193 3.835 3.960 0.112 0.000 0.216 184 G C 1.013 175.606 174.900 -0.512 0.000 1.146 184 G CA 0.514 45.413 45.100 -0.335 0.000 0.793 184 G HN 0.373 nan 8.290 nan 0.000 0.537 185 Y N -1.722 118.549 120.300 -0.049 0.000 2.515 185 Y HA 0.244 4.861 4.550 0.112 0.000 0.267 185 Y C 1.609 177.501 175.900 -0.013 0.000 1.058 185 Y CA -0.136 57.951 58.100 -0.022 0.000 1.231 185 Y CB 0.752 39.206 38.460 -0.011 0.000 1.350 185 Y HN 0.140 nan 8.280 nan 0.000 0.554 186 D N 0.065 120.533 120.400 0.113 0.000 2.805 186 D HA -0.040 4.667 4.640 0.112 0.000 0.271 186 D C 1.587 177.909 176.300 0.037 0.000 1.166 186 D CA 1.253 55.306 54.000 0.088 0.000 1.004 186 D CB 0.200 41.082 40.800 0.136 0.000 1.136 186 D HN 0.239 nan 8.370 nan 0.000 0.444 187 Q N -0.261 119.546 119.800 0.013 0.000 2.269 187 Q HA 0.192 4.599 4.340 0.112 0.000 0.201 187 Q C 0.974 176.956 176.000 -0.031 0.000 0.946 187 Q CA 0.751 56.546 55.803 -0.014 0.000 0.877 187 Q CB 0.353 29.078 28.738 -0.023 0.000 0.963 187 Q HN 0.464 nan 8.270 nan 0.000 0.472 188 G N 1.662 110.426 108.800 -0.060 0.000 2.273 188 G HA2 -0.301 3.726 3.960 0.112 0.000 0.280 188 G HA3 -0.301 3.726 3.960 0.112 0.000 0.280 188 G C 0.641 175.501 174.900 -0.066 0.000 1.047 188 G CA 0.810 45.853 45.100 -0.094 0.000 0.869 188 G HN 0.474 nan 8.290 nan 0.000 0.502 189 T N -3.898 110.614 114.554 -0.069 0.000 3.040 189 T HA 0.326 4.744 4.350 0.112 0.000 0.250 189 T C 0.711 175.366 174.700 -0.075 0.000 1.058 189 T CA 0.522 62.616 62.100 -0.010 0.000 0.988 189 T CB 0.669 69.542 68.868 0.008 0.000 0.993 189 T HN 0.264 nan 8.240 nan 0.000 0.519 190 N N 2.042 120.572 118.700 -0.283 0.000 2.362 190 N HA 0.529 5.336 4.740 0.112 0.000 0.299 190 N C -3.053 172.003 175.510 -0.756 0.000 1.170 190 N CA -2.138 50.515 53.050 -0.662 0.000 0.825 190 N CB 1.751 39.945 38.487 -0.489 0.000 1.299 190 N HN 0.005 nan 8.380 nan 0.000 0.502 191 P HA 0.098 nan 4.420 nan 0.000 0.266 191 P C -2.143 174.877 177.300 -0.465 0.000 1.195 191 P CA -0.720 61.952 63.100 -0.712 0.000 0.768 191 P CB 0.308 31.496 31.700 -0.854 0.000 0.838 192 P HA 0.061 nan 4.420 nan 0.000 0.256 192 P C -0.246 176.903 177.300 -0.252 0.000 1.384 192 P CA -0.068 62.858 63.100 -0.290 0.000 0.879 192 P CB -0.105 31.446 31.700 -0.250 0.000 1.403 193 K N -0.094 120.137 120.400 -0.281 0.000 3.150 193 K HA -0.162 4.226 4.320 0.112 0.000 0.267 193 K C -0.164 176.339 176.600 -0.162 0.000 1.028 193 K CA 0.474 56.666 56.287 -0.157 0.000 0.753 193 K CB -1.547 30.940 32.500 -0.022 0.000 1.288 193 K HN 0.418 nan 8.250 nan 0.000 0.473 194 R N 0.104 120.446 120.500 -0.263 0.000 2.474 194 R HA 0.649 5.056 4.340 0.112 0.000 0.295 194 R C 0.140 176.389 176.300 -0.085 0.000 0.980 194 R CA -0.124 55.877 56.100 -0.166 0.000 0.934 194 R CB 1.457 31.649 30.300 -0.180 0.000 1.101 194 R HN 0.546 nan 8.270 nan 0.000 0.469 195 C N -1.346 117.941 119.300 -0.022 0.000 3.216 195 C HA 0.268 4.796 4.460 0.112 0.000 0.346 195 C C 1.609 176.608 174.990 0.016 0.000 1.384 195 C CA -0.800 58.223 59.018 0.008 0.000 1.208 195 C CB 1.132 28.868 27.740 -0.006 0.000 1.483 195 C HN 0.821 nan 8.230 nan 0.000 0.453 196 T N 1.168 115.736 114.554 0.023 0.000 2.652 196 T HA -0.208 4.210 4.350 0.112 0.000 0.267 196 T C 1.568 176.273 174.700 0.009 0.000 1.039 196 T CA 2.476 64.588 62.100 0.020 0.000 1.153 196 T CB -0.422 68.459 68.868 0.022 0.000 0.863 196 T HN 0.939 nan 8.240 nan 0.000 0.428 197 K N 0.328 120.730 120.400 0.003 0.000 2.486 197 K HA 0.115 4.503 4.320 0.112 0.000 0.194 197 K C 0.482 177.078 176.600 -0.006 0.000 1.033 197 K CA 0.161 56.447 56.287 -0.002 0.000 1.004 197 K CB -0.404 32.093 32.500 -0.004 0.000 0.798 197 K HN 0.220 nan 8.250 nan 0.000 0.495 198 C N 1.704 120.999 119.300 -0.009 0.000 2.644 198 C HA 0.319 4.847 4.460 0.112 0.000 0.417 198 C C 2.056 177.036 174.990 -0.017 0.000 1.304 198 C CA -0.230 58.778 59.018 -0.017 0.000 2.035 198 C CB 0.742 28.465 27.740 -0.028 0.000 2.673 198 C HN 0.640 nan 8.230 nan 0.000 0.602 199 A N 2.750 125.558 122.820 -0.020 0.000 1.948 199 A HA -0.076 4.311 4.320 0.112 0.000 0.220 199 A C 2.211 179.782 177.584 -0.022 0.000 1.177 199 A CA 2.185 54.210 52.037 -0.021 0.000 0.636 199 A CB -0.725 18.260 19.000 -0.024 0.000 0.815 199 A HN 1.148 nan 8.150 nan 0.000 0.449 200 A N -1.640 121.163 122.820 -0.029 0.000 2.172 200 A HA 0.419 4.806 4.320 0.112 0.000 0.216 200 A C 1.567 179.138 177.584 -0.022 0.000 1.154 200 A CA 1.590 53.608 52.037 -0.032 0.000 0.701 200 A CB -1.072 17.898 19.000 -0.050 0.000 0.789 200 A HN 2.211 nan 8.150 nan 0.000 0.465 201 G N -3.262 105.529 108.800 -0.015 0.000 2.566 201 G HA2 0.506 4.533 3.960 0.112 0.000 0.599 201 G HA3 0.506 4.533 3.960 0.112 0.000 0.599 201 G C 0.378 175.282 174.900 0.007 0.000 1.292 201 G CA -0.139 44.960 45.100 -0.001 0.000 0.922 201 G HN 2.450 nan 8.290 nan 0.000 0.514 202 G N -0.847 107.970 108.800 0.028 0.000 2.347 202 G HA2 0.513 4.540 3.960 0.112 0.000 0.341 202 G HA3 0.513 4.540 3.960 0.112 0.000 0.341 202 G C -1.174 173.760 174.900 0.057 0.000 1.287 202 G CA 0.437 45.570 45.100 0.056 0.000 0.984 202 G HN 2.431 nan 8.290 nan 0.000 0.526 203 N N -0.756 117.992 118.700 0.080 0.000 2.752 203 N HA 0.356 5.163 4.740 0.112 0.000 0.268 203 N C 0.732 176.297 175.510 0.093 0.000 1.190 203 N CA 0.198 53.292 53.050 0.073 0.000 0.897 203 N CB 1.449 39.977 38.487 0.068 0.000 1.515 203 N HN 0.446 nan 8.380 nan 0.000 0.567 204 S N 1.220 116.968 115.700 0.079 0.000 2.474 204 S HA -0.027 4.510 4.470 0.112 0.000 0.235 204 S C 1.601 176.267 174.600 0.110 0.000 0.997 204 S CA 1.107 59.359 58.200 0.086 0.000 0.949 204 S CB 0.151 63.387 63.200 0.060 0.000 0.766 204 S HN 0.685 nan 8.310 nan 0.000 0.517 205 A N 1.113 124.006 122.820 0.121 0.000 2.132 205 A HA 0.084 4.471 4.320 0.112 0.000 0.213 205 A C 2.155 179.899 177.584 0.266 0.000 1.154 205 A CA 1.304 53.450 52.037 0.181 0.000 0.753 205 A CB -0.339 18.736 19.000 0.126 0.000 0.826 205 A HN 0.577 nan 8.150 nan 0.000 0.469 206 T N -4.091 110.581 114.554 0.197 0.000 3.098 206 T HA 0.131 4.549 4.350 0.112 0.000 0.246 206 T C 1.514 176.317 174.700 0.172 0.000 0.983 206 T CA 0.617 62.843 62.100 0.211 0.000 1.094 206 T CB -0.252 68.684 68.868 0.114 0.000 1.035 206 T HN 0.344 nan 8.240 nan 0.000 0.456 207 E N 2.360 122.625 120.200 0.109 0.000 2.077 207 E HA -0.046 4.371 4.350 0.112 0.000 0.193 207 E C -0.726 175.843 176.600 -0.051 0.000 0.989 207 E CA 1.416 57.845 56.400 0.049 0.000 0.800 207 E CB -1.108 28.683 29.700 0.153 0.000 0.746 207 E HN 0.455 nan 8.360 nan 0.000 0.452 208 P HA -0.170 nan 4.420 nan 0.000 0.218 208 P C 0.707 177.953 177.300 -0.090 0.000 1.148 208 P CA 1.257 64.274 63.100 -0.138 0.000 0.822 208 P CB -0.092 31.443 31.700 -0.276 0.000 0.784 209 Y N -1.255 119.139 120.300 0.156 0.000 2.263 209 Y HA -0.038 4.580 4.550 0.114 0.000 0.292 209 Y C 2.324 178.263 175.900 0.065 0.000 1.130 209 Y CA 0.650 58.856 58.100 0.176 0.000 1.179 209 Y CB -1.232 37.246 38.460 0.030 0.000 0.998 209 Y HN -0.106 nan 8.280 nan 0.000 0.532 210 I N -1.176 119.463 120.570 0.116 0.000 2.202 210 I HA -0.255 3.983 4.170 0.112 0.000 0.242 210 I C 2.150 178.253 176.117 -0.023 0.000 1.091 210 I CA 0.907 62.224 61.300 0.029 0.000 1.368 210 I CB -0.498 37.490 38.000 -0.019 0.000 1.058 210 I HN -0.001 nan 8.210 nan 0.000 0.410 211 V N 1.026 120.843 119.914 -0.163 0.000 2.295 211 V HA -0.326 3.861 4.120 0.112 0.000 0.246 211 V C 2.720 178.719 176.094 -0.158 0.000 1.049 211 V CA 2.108 64.231 62.300 -0.296 0.000 1.024 211 V CB -1.062 30.410 31.823 -0.585 0.000 0.648 211 V HN 0.507 nan 8.190 nan 0.000 0.447 212 A N -0.797 121.976 122.820 -0.078 0.000 1.908 212 A HA -0.321 4.067 4.320 0.112 0.000 0.218 212 A C 2.095 179.701 177.584 0.038 0.000 1.181 212 A CA 2.422 54.384 52.037 -0.126 0.000 0.627 212 A CB -0.886 17.680 19.000 -0.723 0.000 0.818 212 A HN 0.717 nan 8.150 nan 0.000 0.445 213 H N 0.376 119.459 119.070 0.022 0.000 2.353 213 H HA -0.086 4.537 4.556 0.112 0.000 0.300 213 H C 1.979 177.332 175.328 0.043 0.000 1.090 213 H CA 2.050 58.141 56.048 0.071 0.000 1.327 213 H CB -0.032 29.733 29.762 0.004 0.000 1.383 213 H HN 0.425 nan 8.280 nan 0.000 0.508 214 N N -0.333 118.385 118.700 0.030 0.000 2.244 214 N HA -0.129 4.679 4.740 0.112 0.000 0.183 214 N C 1.775 177.200 175.510 -0.141 0.000 1.016 214 N CA 0.916 53.943 53.050 -0.039 0.000 0.866 214 N CB -0.455 38.018 38.487 -0.023 0.000 0.980 214 N HN 0.355 nan 8.380 nan 0.000 0.430 215 F N 1.192 120.936 119.950 -0.345 0.000 2.102 215 F HA -0.075 4.519 4.527 0.111 0.000 0.298 215 F C 2.248 177.857 175.800 -0.318 0.000 1.105 215 F CA 0.617 58.161 58.000 -0.760 0.000 1.239 215 F CB -0.225 38.163 39.000 -1.020 0.000 0.991 215 F HN -0.036 nan 8.300 nan 0.000 0.474 216 L N -0.336 120.929 121.223 0.070 0.000 2.017 216 L HA -0.258 4.149 4.340 0.112 0.000 0.208 216 L C 2.308 179.265 176.870 0.145 0.000 1.073 216 L CA 1.227 56.142 54.840 0.125 0.000 0.745 216 L CB -0.661 41.491 42.059 0.154 0.000 0.894 216 L HN 0.189 nan 8.230 nan 0.000 0.432 217 L N -1.370 119.905 121.223 0.086 0.000 2.093 217 L HA -0.166 4.241 4.340 0.112 0.000 0.208 217 L C 2.673 179.637 176.870 0.157 0.000 1.085 217 L CA 0.917 55.816 54.840 0.097 0.000 0.755 217 L CB -0.446 41.640 42.059 0.045 0.000 0.904 217 L HN 0.188 nan 8.230 nan 0.000 0.435 218 S N -1.288 114.532 115.700 0.200 0.000 2.355 218 S HA -0.244 4.293 4.470 0.112 0.000 0.222 218 S C 1.878 176.738 174.600 0.432 0.000 1.031 218 S CA 1.374 59.778 58.200 0.340 0.000 0.993 218 S CB -0.398 63.044 63.200 0.404 0.000 0.859 218 S HN 0.531 nan 8.310 nan 0.000 0.453 219 H N 2.030 121.341 119.070 0.402 0.000 2.289 219 H HA -0.092 4.531 4.556 0.111 0.000 0.296 219 H C 2.107 177.550 175.328 0.192 0.000 1.091 219 H CA 1.988 58.235 56.048 0.332 0.000 1.274 219 H CB -0.636 29.293 29.762 0.278 0.000 1.364 219 H HN 0.304 nan 8.280 nan 0.000 0.490 220 A N 0.814 123.712 122.820 0.130 0.000 1.908 220 A HA -0.116 4.271 4.320 0.112 0.000 0.218 220 A C 2.640 180.224 177.584 -0.001 0.000 1.181 220 A CA 1.985 54.039 52.037 0.027 0.000 0.627 220 A CB -1.427 17.604 19.000 0.053 0.000 0.818 220 A HN 0.679 nan 8.150 nan 0.000 0.445 221 A N -0.294 122.568 122.820 0.069 0.000 1.898 221 A HA 0.196 4.583 4.320 0.112 0.000 0.216 221 A C 2.500 180.122 177.584 0.063 0.000 1.181 221 A CA 2.014 54.094 52.037 0.072 0.000 0.620 221 A CB -0.963 18.105 19.000 0.114 0.000 0.819 221 A HN 1.037 nan 8.150 nan 0.000 0.442 222 A N -0.587 122.289 122.820 0.094 0.000 1.898 222 A HA 0.020 4.407 4.320 0.112 0.000 0.216 222 A C 2.221 179.835 177.584 0.051 0.000 1.181 222 A CA 1.733 53.812 52.037 0.069 0.000 0.620 222 A CB -0.903 18.163 19.000 0.110 0.000 0.819 222 A HN 0.371 nan 8.150 nan 0.000 0.442 223 V N -0.105 119.747 119.914 -0.103 0.000 2.343 223 V HA -0.236 3.951 4.120 0.112 0.000 0.247 223 V C 3.051 179.119 176.094 -0.042 0.000 1.051 223 V CA 1.884 64.102 62.300 -0.137 0.000 1.036 223 V CB -1.188 30.466 31.823 -0.282 0.000 0.654 223 V HN 0.611 nan 8.190 nan 0.000 0.451 224 A N 0.323 123.122 122.820 -0.035 0.000 1.902 224 A HA -0.263 4.125 4.320 0.112 0.000 0.217 224 A C 2.297 179.871 177.584 -0.017 0.000 1.181 224 A CA 2.171 54.192 52.037 -0.027 0.000 0.623 224 A CB -0.519 18.469 19.000 -0.019 0.000 0.818 224 A HN 0.466 nan 8.150 nan 0.000 0.443 225 R N -1.281 119.234 120.500 0.026 0.000 2.073 225 R HA -0.171 4.237 4.340 0.112 0.000 0.234 225 R C 1.921 178.260 176.300 0.065 0.000 1.134 225 R CA 2.100 58.235 56.100 0.057 0.000 0.952 225 R CB -1.166 29.209 30.300 0.126 0.000 0.850 225 R HN 0.567 nan 8.270 nan 0.000 0.433 226 Y N 0.868 121.112 120.300 -0.093 0.000 2.097 226 Y HA -0.221 4.398 4.550 0.114 0.000 0.282 226 Y C 2.096 177.855 175.900 -0.235 0.000 1.152 226 Y CA 2.307 60.201 58.100 -0.344 0.000 1.136 226 Y CB -0.168 37.803 38.460 -0.815 0.000 0.975 226 Y HN 0.042 nan 8.280 nan 0.000 0.498 227 R N -0.960 119.444 120.500 -0.160 0.000 2.096 227 R HA -0.125 4.282 4.340 0.112 0.000 0.235 227 R C 2.255 178.422 176.300 -0.222 0.000 1.127 227 R CA 1.958 57.941 56.100 -0.195 0.000 0.968 227 R CB -0.625 29.622 30.300 -0.088 0.000 0.861 227 R HN 0.538 nan 8.270 nan 0.000 0.440 228 T N -1.859 112.585 114.554 -0.184 0.000 3.014 228 T HA 0.025 4.442 4.350 0.112 0.000 0.263 228 T C 1.763 176.314 174.700 -0.249 0.000 1.078 228 T CA 0.739 62.734 62.100 -0.176 0.000 1.135 228 T CB 0.251 69.046 68.868 -0.122 0.000 0.895 228 T HN 0.150 nan 8.240 nan 0.000 0.480 229 K N -1.134 119.057 120.400 -0.347 0.000 2.380 229 K HA 0.249 4.637 4.320 0.112 0.000 0.200 229 K C 1.133 177.293 176.600 -0.734 0.000 1.201 229 K CA -0.025 55.931 56.287 -0.551 0.000 0.916 229 K CB 0.474 32.563 32.500 -0.685 0.000 1.187 229 K HN 0.312 nan 8.250 nan 0.000 0.498 230 Y N 0.352 120.381 120.300 -0.453 0.000 2.535 230 Y HA 0.215 4.833 4.550 0.115 0.000 0.266 230 Y C 2.148 177.636 175.900 -0.686 0.000 1.088 230 Y CA 0.072 57.844 58.100 -0.548 0.000 1.285 230 Y CB 0.218 38.317 38.460 -0.602 0.000 1.166 230 Y HN 0.065 nan 8.280 nan 0.000 0.525 231 Q N 0.653 119.986 119.800 -0.779 0.000 2.119 231 Q HA -0.147 4.260 4.340 0.112 0.000 0.201 231 Q C 2.362 178.192 176.000 -0.282 0.000 0.972 231 Q CA 1.402 56.824 55.803 -0.635 0.000 0.847 231 Q CB -0.108 28.326 28.738 -0.507 0.000 0.903 231 Q HN 0.475 nan 8.270 nan 0.000 0.433 232 A N 0.666 123.342 122.820 -0.239 0.000 1.892 232 A HA -0.216 4.171 4.320 0.112 0.000 0.218 232 A C 2.209 179.724 177.584 -0.115 0.000 1.188 232 A CA 1.960 53.906 52.037 -0.151 0.000 0.631 232 A CB -0.965 17.951 19.000 -0.141 0.000 0.822 232 A HN 0.535 nan 8.150 nan 0.000 0.447 233 A N -1.367 121.382 122.820 -0.120 0.000 1.898 233 A HA -0.082 4.305 4.320 0.112 0.000 0.214 233 A C 2.116 179.674 177.584 -0.043 0.000 1.183 233 A CA 1.466 53.461 52.037 -0.069 0.000 0.622 233 A CB -0.357 18.612 19.000 -0.053 0.000 0.824 233 A HN 0.640 nan 8.150 nan 0.000 0.444 234 Q N -1.997 117.772 119.800 -0.052 0.000 2.297 234 Q HA 0.017 4.425 4.340 0.112 0.000 0.203 234 Q C -0.245 175.764 176.000 0.015 0.000 0.931 234 Q CA 0.312 56.122 55.803 0.011 0.000 0.885 234 Q CB 0.325 29.108 28.738 0.075 0.000 0.991 234 Q HN 0.507 nan 8.270 nan 0.000 0.498 235 Q N -0.683 119.105 119.800 -0.020 0.000 2.478 235 Q HA -0.146 4.261 4.340 0.112 0.000 0.286 235 Q C -0.097 175.905 176.000 0.003 0.000 1.299 235 Q CA 1.001 56.795 55.803 -0.015 0.000 0.826 235 Q CB -2.018 26.705 28.738 -0.025 0.000 1.199 235 Q HN 0.493 nan 8.270 nan 0.000 0.451 236 G N -0.248 108.614 108.800 0.104 0.000 2.671 236 G HA2 0.702 4.729 3.960 0.112 0.000 0.275 236 G HA3 0.702 4.729 3.960 0.112 0.000 0.275 236 G C -0.435 174.463 174.900 -0.004 0.000 1.368 236 G CA -0.621 44.493 45.100 0.024 0.000 1.044 236 G HN 0.021 nan 8.290 nan 0.000 0.543 237 K N -1.289 118.995 120.400 -0.192 0.000 2.469 237 K HA 0.607 4.994 4.320 0.112 0.000 0.254 237 K C -1.570 174.774 176.600 -0.427 0.000 0.939 237 K CA -0.652 55.458 56.287 -0.295 0.000 0.812 237 K CB 3.001 35.364 32.500 -0.229 0.000 1.301 237 K HN 0.227 nan 8.250 nan 0.000 0.433 238 V N 1.453 121.030 119.914 -0.563 0.000 2.577 238 V HA 0.597 4.785 4.120 0.112 0.000 0.303 238 V C 0.121 175.909 176.094 -0.511 0.000 1.042 238 V CA -0.658 61.359 62.300 -0.471 0.000 0.872 238 V CB 1.578 33.106 31.823 -0.491 0.000 0.998 238 V HN 1.000 nan 8.190 nan 0.000 0.423 239 G N 3.131 111.695 108.800 -0.392 0.000 3.217 239 G HA2 0.884 4.911 3.960 0.112 0.000 0.213 239 G HA3 0.884 4.911 3.960 0.112 0.000 0.213 239 G C -1.305 173.808 174.900 0.356 0.000 1.294 239 G CA -0.651 44.424 45.100 -0.042 0.000 0.987 239 G HN 0.688 nan 8.290 nan 0.000 0.584 240 I N -1.184 119.621 120.570 0.392 0.000 2.913 240 I HA 0.575 4.812 4.170 0.112 0.000 0.302 240 I C -1.403 174.797 176.117 0.137 0.000 1.246 240 I CA -0.921 60.502 61.300 0.206 0.000 1.010 240 I CB 2.419 40.310 38.000 -0.181 0.000 1.259 240 I HN 0.285 nan 8.210 nan 0.000 0.434 241 V N 7.164 127.034 119.914 -0.072 0.000 2.384 241 V HA 0.502 4.690 4.120 0.112 0.000 0.287 241 V C -0.414 175.535 176.094 -0.243 0.000 1.020 241 V CA -0.435 61.725 62.300 -0.234 0.000 0.850 241 V CB 1.465 33.019 31.823 -0.448 0.000 0.987 241 V HN 0.440 nan 8.190 nan 0.000 0.436 242 L N 4.977 126.098 121.223 -0.171 0.000 2.365 242 L HA 0.592 4.999 4.340 0.112 0.000 0.273 242 L C -0.268 176.602 176.870 -0.000 0.000 1.000 242 L CA -0.823 53.922 54.840 -0.159 0.000 0.819 242 L CB 2.136 44.126 42.059 -0.114 0.000 1.284 242 L HN 0.667 nan 8.230 nan 0.000 0.418 243 D N 1.653 122.085 120.400 0.052 0.000 2.302 243 D HA 0.243 4.951 4.640 0.112 0.000 0.248 243 D C -1.045 175.567 176.300 0.520 0.000 1.094 243 D CA -0.111 54.039 54.000 0.249 0.000 0.897 243 D CB 2.393 43.332 40.800 0.231 0.000 1.200 243 D HN 0.177 nan 8.370 nan 0.000 0.429 244 F N 1.913 122.002 119.950 0.232 0.000 2.730 244 F HA 0.297 4.891 4.527 0.111 0.000 0.335 244 F C -1.528 174.269 175.800 -0.006 0.000 1.212 244 F CA -1.309 56.731 58.000 0.065 0.000 1.016 244 F CB 1.131 40.216 39.000 0.142 0.000 1.290 244 F HN 0.184 nan 8.300 nan 0.000 0.495 245 N N 4.522 123.096 118.700 -0.210 0.000 2.456 245 N HA 0.152 4.959 4.740 0.112 0.000 0.296 245 N C -0.751 174.324 175.510 -0.726 0.000 1.102 245 N CA -0.348 52.512 53.050 -0.316 0.000 0.924 245 N CB 1.840 40.280 38.487 -0.077 0.000 1.186 245 N HN 0.754 nan 8.380 nan 0.000 0.492 246 W N 2.548 123.386 121.300 -0.769 0.000 2.218 246 W HA 0.208 4.934 4.660 0.110 0.000 0.326 246 W C -1.156 174.960 176.519 -0.671 0.000 1.276 246 W CA -0.178 56.736 57.345 -0.719 0.000 1.210 246 W CB 0.444 29.625 29.460 -0.466 0.000 1.143 246 W HN 0.446 nan 8.180 nan 0.000 0.563 247 Y N 3.629 123.189 120.300 -1.233 0.000 2.331 247 Y HA 0.169 4.786 4.550 0.113 0.000 0.334 247 Y C -0.370 174.825 175.900 -1.175 0.000 0.960 247 Y CA -0.931 56.635 58.100 -0.890 0.000 1.130 247 Y CB 1.849 39.980 38.460 -0.549 0.000 1.164 247 Y HN 0.371 nan 8.280 nan 0.000 0.458 248 E N 2.349 122.325 120.200 -0.374 0.000 2.176 248 E HA 0.703 5.121 4.350 0.112 0.000 0.267 248 E C -0.939 175.751 176.600 0.149 0.000 0.893 248 E CA -0.740 55.667 56.400 0.011 0.000 0.761 248 E CB 1.312 31.264 29.700 0.419 0.000 1.133 248 E HN 0.705 nan 8.360 nan 0.000 0.409 249 A N 4.336 127.224 122.820 0.115 0.000 2.540 249 A HA 0.023 4.410 4.320 0.112 0.000 0.239 249 A C 0.916 178.585 177.584 0.142 0.000 1.061 249 A CA -0.136 51.955 52.037 0.090 0.000 0.758 249 A CB 0.116 19.153 19.000 0.061 0.000 0.991 249 A HN 0.873 nan 8.150 nan 0.000 0.502 250 L N 2.840 124.103 121.223 0.068 0.000 2.083 250 L HA -0.011 4.397 4.340 0.112 0.000 0.209 250 L C 1.302 178.119 176.870 -0.089 0.000 1.083 250 L CA 2.608 57.415 54.840 -0.055 0.000 0.752 250 L CB -0.518 41.493 42.059 -0.081 0.000 0.899 250 L HN 0.975 nan 8.230 nan 0.000 0.433 251 S N -2.939 112.742 115.700 -0.033 0.000 2.685 251 S HA 0.292 4.829 4.470 0.112 0.000 0.282 251 S C 0.212 174.812 174.600 0.000 0.000 1.159 251 S CA -0.433 57.749 58.200 -0.029 0.000 0.833 251 S CB 0.819 63.997 63.200 -0.037 0.000 1.151 251 S HN 0.076 nan 8.310 nan 0.000 0.485 252 N N 1.346 120.047 118.700 0.002 0.000 2.434 252 N HA 0.125 4.932 4.740 0.112 0.000 0.196 252 N C 0.430 175.946 175.510 0.011 0.000 1.183 252 N CA 0.317 53.376 53.050 0.014 0.000 0.849 252 N CB -0.304 38.192 38.487 0.015 0.000 0.992 252 N HN 0.722 nan 8.380 nan 0.000 0.460 253 S N -2.006 113.695 115.700 0.002 0.000 2.573 253 S HA 0.019 4.557 4.470 0.112 0.000 0.277 253 S C 1.435 176.038 174.600 0.005 0.000 1.346 253 S CA -0.190 58.011 58.200 0.001 0.000 1.034 253 S CB 0.831 64.028 63.200 -0.006 0.000 0.879 253 S HN 0.212 nan 8.310 nan 0.000 0.528 254 T N 1.869 116.426 114.554 0.005 0.000 2.699 254 T HA -0.145 4.272 4.350 0.112 0.000 0.268 254 T C 1.636 176.337 174.700 0.002 0.000 1.036 254 T CA 1.955 64.059 62.100 0.007 0.000 1.147 254 T CB -0.484 68.388 68.868 0.006 0.000 0.862 254 T HN 0.767 nan 8.240 nan 0.000 0.446 255 E N 0.673 120.871 120.200 -0.004 0.000 2.072 255 E HA -0.139 4.278 4.350 0.112 0.000 0.191 255 E C 2.064 178.654 176.600 -0.016 0.000 0.985 255 E CA 1.127 57.521 56.400 -0.010 0.000 0.801 255 E CB -0.120 29.572 29.700 -0.013 0.000 0.750 255 E HN 0.441 nan 8.360 nan 0.000 0.452 256 D N 0.469 120.860 120.400 -0.014 0.000 2.117 256 D HA -0.127 4.580 4.640 0.112 0.000 0.198 256 D C 2.044 178.337 176.300 -0.012 0.000 0.982 256 D CA 0.760 54.749 54.000 -0.018 0.000 0.828 256 D CB -0.159 40.633 40.800 -0.014 0.000 0.967 256 D HN 0.057 nan 8.370 nan 0.000 0.464 257 Q N 0.452 120.254 119.800 0.004 0.000 2.084 257 Q HA -0.057 4.350 4.340 0.112 0.000 0.202 257 Q C 2.202 178.206 176.000 0.006 0.000 0.978 257 Q CA 1.193 57.006 55.803 0.017 0.000 0.844 257 Q CB -0.447 28.311 28.738 0.034 0.000 0.898 257 Q HN 0.263 nan 8.270 nan 0.000 0.426 258 A N 1.024 123.844 122.820 0.000 0.000 1.902 258 A HA -0.089 4.298 4.320 0.112 0.000 0.217 258 A C 2.338 179.906 177.584 -0.027 0.000 1.181 258 A CA 1.920 53.955 52.037 -0.003 0.000 0.623 258 A CB -0.663 18.336 19.000 -0.002 0.000 0.818 258 A HN 0.367 nan 8.150 nan 0.000 0.443 259 A N -0.053 122.739 122.820 -0.046 0.000 1.877 259 A HA 0.145 4.532 4.320 0.112 0.000 0.216 259 A C 2.535 180.041 177.584 -0.130 0.000 1.186 259 A CA 2.200 54.187 52.037 -0.083 0.000 0.620 259 A CB -1.129 17.818 19.000 -0.088 0.000 0.822 259 A HN 1.106 nan 8.150 nan 0.000 0.443 260 A N -1.064 121.686 122.820 -0.117 0.000 1.940 260 A HA -0.219 4.168 4.320 0.112 0.000 0.219 260 A C 2.158 179.640 177.584 -0.170 0.000 1.176 260 A CA 2.239 54.178 52.037 -0.164 0.000 0.631 260 A CB -0.484 18.443 19.000 -0.122 0.000 0.814 260 A HN 0.553 nan 8.150 nan 0.000 0.446 261 Q N -0.212 119.538 119.800 -0.084 0.000 2.123 261 Q HA -0.040 4.367 4.340 0.112 0.000 0.199 261 Q C 2.157 178.133 176.000 -0.040 0.000 0.966 261 Q CA 1.551 57.336 55.803 -0.029 0.000 0.845 261 Q CB -0.301 28.463 28.738 0.043 0.000 0.907 261 Q HN 0.637 nan 8.270 nan 0.000 0.439 262 R N -0.468 120.000 120.500 -0.054 0.000 2.083 262 R HA -0.114 4.293 4.340 0.112 0.000 0.237 262 R C 2.179 178.385 176.300 -0.157 0.000 1.137 262 R CA 1.279 57.363 56.100 -0.026 0.000 0.951 262 R CB -0.523 29.769 30.300 -0.013 0.000 0.851 262 R HN 0.367 nan 8.270 nan 0.000 0.434 263 A N 1.178 123.798 122.820 -0.333 0.000 1.883 263 A HA -0.206 4.181 4.320 0.112 0.000 0.217 263 A C 2.130 179.404 177.584 -0.516 0.000 1.186 263 A CA 1.417 53.032 52.037 -0.703 0.000 0.624 263 A CB -0.415 17.951 19.000 -1.058 0.000 0.822 263 A HN 0.262 nan 8.150 nan 0.000 0.444 264 R N -0.400 119.988 120.500 -0.188 0.000 2.073 264 R HA -0.125 4.282 4.340 0.112 0.000 0.234 264 R C 1.744 178.074 176.300 0.049 0.000 1.134 264 R CA 1.516 57.647 56.100 0.051 0.000 0.952 264 R CB -0.444 29.788 30.300 -0.113 0.000 0.850 264 R HN 0.482 nan 8.270 nan 0.000 0.433 265 D N 0.031 120.435 120.400 0.007 0.000 2.117 265 D HA -0.152 4.556 4.640 0.112 0.000 0.197 265 D C 1.626 177.841 176.300 -0.142 0.000 0.987 265 D CA 1.266 55.264 54.000 -0.004 0.000 0.829 265 D CB -0.164 40.614 40.800 -0.036 0.000 0.961 265 D HN 0.133 nan 8.370 nan 0.000 0.460 266 F N -0.463 119.218 119.950 -0.449 0.000 2.407 266 F HA -0.026 4.568 4.527 0.111 0.000 0.299 266 F C 2.303 177.945 175.800 -0.262 0.000 1.097 266 F CA 0.785 58.383 58.000 -0.670 0.000 1.422 266 F CB -0.035 37.925 39.000 -1.734 0.000 1.067 266 F HN 0.101 nan 8.300 nan 0.000 0.539 267 H N -1.443 117.592 119.070 -0.058 0.000 2.316 267 H HA 0.032 4.655 4.556 0.111 0.000 0.314 267 H C 1.940 177.511 175.328 0.406 0.000 1.057 267 H CA 1.343 57.603 56.048 0.353 0.000 1.402 267 H CB 0.101 30.174 29.762 0.518 0.000 1.443 267 H HN 0.076 nan 8.280 nan 0.000 0.559 268 I N 0.007 120.824 120.570 0.412 0.000 3.172 268 I HA 0.211 4.448 4.170 0.112 0.000 0.278 268 I C 2.339 178.558 176.117 0.169 0.000 1.174 268 I CA 1.108 62.510 61.300 0.171 0.000 1.445 268 I CB -0.328 37.358 38.000 -0.524 0.000 1.175 268 I HN 0.388 nan 8.210 nan 0.000 0.447 269 G N 0.131 109.043 108.800 0.188 0.000 2.450 269 G HA2 -0.322 3.706 3.960 0.112 0.000 0.220 269 G HA3 -0.322 3.706 3.960 0.112 0.000 0.220 269 G C 1.480 176.513 174.900 0.223 0.000 1.130 269 G CA 0.756 45.992 45.100 0.226 0.000 0.760 269 G HN 0.505 nan 8.290 nan 0.000 0.557 270 W N 0.995 122.276 121.300 -0.031 0.000 2.290 270 W HA -0.186 4.542 4.660 0.113 0.000 0.311 270 W C 1.966 178.310 176.519 -0.292 0.000 1.238 270 W CA 1.408 58.653 57.345 -0.166 0.000 1.255 270 W CB -0.622 28.664 29.460 -0.290 0.000 1.145 270 W HN 0.405 nan 8.180 nan 0.000 0.506 271 Y N -2.036 118.359 120.300 0.158 0.000 2.500 271 Y HA 0.091 4.710 4.550 0.116 0.000 0.284 271 Y C 2.526 178.357 175.900 -0.115 0.000 1.118 271 Y CA 0.690 58.754 58.100 -0.059 0.000 1.241 271 Y CB -0.893 37.461 38.460 -0.176 0.000 1.171 271 Y HN -0.265 nan 8.280 nan 0.000 0.540 272 L N -0.121 121.090 121.223 -0.021 0.000 2.109 272 L HA -0.174 4.233 4.340 0.112 0.000 0.207 272 L C 1.724 178.436 176.870 -0.263 0.000 1.086 272 L CA 1.212 55.879 54.840 -0.289 0.000 0.760 272 L CB -0.320 41.322 42.059 -0.695 0.000 0.910 272 L HN 0.317 nan 8.230 nan 0.000 0.437 273 D N 0.018 120.386 120.400 -0.053 0.000 2.104 273 D HA -0.156 4.552 4.640 0.112 0.000 0.194 273 D C -0.527 175.629 176.300 -0.240 0.000 0.994 273 D CA 1.495 55.476 54.000 -0.032 0.000 0.830 273 D CB -1.071 39.764 40.800 0.058 0.000 0.959 273 D HN 0.274 nan 8.370 nan 0.000 0.452 274 P HA -0.092 nan 4.420 nan 0.000 0.215 274 P C 1.826 178.938 177.300 -0.313 0.000 1.157 274 P CA 0.822 63.696 63.100 -0.376 0.000 0.868 274 P CB -0.052 31.406 31.700 -0.403 0.000 0.788 275 L N -1.882 119.210 121.223 -0.219 0.000 2.141 275 L HA -0.117 4.291 4.340 0.112 0.000 0.209 275 L C 2.273 179.056 176.870 -0.146 0.000 1.094 275 L CA 1.339 56.075 54.840 -0.174 0.000 0.763 275 L CB -0.485 41.479 42.059 -0.159 0.000 0.908 275 L HN -0.042 nan 8.230 nan 0.000 0.437 276 I N -1.162 119.320 120.570 -0.147 0.000 2.810 276 I HA -0.045 4.192 4.170 0.112 0.000 0.262 276 I C 1.466 177.543 176.117 -0.067 0.000 1.131 276 I CA 0.481 61.737 61.300 -0.072 0.000 1.453 276 I CB 0.070 38.064 38.000 -0.009 0.000 1.161 276 I HN 0.212 nan 8.210 nan 0.000 0.444 277 N N 0.426 119.044 118.700 -0.138 0.000 2.197 277 N HA 0.127 4.935 4.740 0.112 0.000 0.201 277 N C 1.172 176.533 175.510 -0.249 0.000 1.148 277 N CA 0.899 53.839 53.050 -0.184 0.000 0.883 277 N CB 1.178 39.504 38.487 -0.268 0.000 1.012 277 N HN 0.327 nan 8.380 nan 0.000 0.507 278 G N 1.575 110.197 108.800 -0.296 0.000 2.176 278 G HA2 -0.266 3.762 3.960 0.112 0.000 0.252 278 G HA3 -0.266 3.762 3.960 0.112 0.000 0.252 278 G C -0.323 174.446 174.900 -0.219 0.000 1.024 278 G CA 1.089 46.018 45.100 -0.285 0.000 0.755 278 G HN 0.737 nan 8.290 nan 0.000 0.507 279 H N -3.685 115.303 119.070 -0.137 0.000 3.037 279 H HA 0.673 5.297 4.556 0.113 0.000 0.355 279 H C -0.526 174.809 175.328 0.012 0.000 1.263 279 H CA -1.724 54.300 56.048 -0.039 0.000 1.129 279 H CB 0.276 30.065 29.762 0.044 0.000 1.861 279 H HN 0.063 nan 8.280 nan 0.000 0.546 280 Y N 0.670 121.190 120.300 0.366 0.000 2.426 280 Y HA 0.241 4.858 4.550 0.111 0.000 0.344 280 Y C -1.935 174.124 175.900 0.265 0.000 1.256 280 Y CA -1.966 56.289 58.100 0.258 0.000 1.451 280 Y CB 0.066 38.646 38.460 0.201 0.000 1.342 280 Y HN 0.558 nan 8.280 nan 0.000 0.600 281 P HA -0.083 nan 4.420 nan 0.000 0.265 281 P C 0.266 177.624 177.300 0.097 0.000 1.187 281 P CA 0.236 63.442 63.100 0.177 0.000 0.766 281 P CB 0.662 32.370 31.700 0.012 0.000 0.820 282 Q N 3.459 123.307 119.800 0.079 0.000 2.112 282 Q HA -0.209 4.198 4.340 0.112 0.000 0.206 282 Q C 1.589 177.569 176.000 -0.032 0.000 0.987 282 Q CA 1.885 57.692 55.803 0.007 0.000 0.858 282 Q CB -1.098 27.635 28.738 -0.009 0.000 0.905 282 Q HN 0.425 nan 8.270 nan 0.000 0.420 283 I N -0.528 120.014 120.570 -0.047 0.000 2.286 283 I HA -0.235 4.002 4.170 0.112 0.000 0.248 283 I C 1.873 177.907 176.117 -0.138 0.000 1.115 283 I CA 1.453 62.723 61.300 -0.050 0.000 1.392 283 I CB -0.147 37.855 38.000 0.003 0.000 1.065 283 I HN 0.330 nan 8.210 nan 0.000 0.418 284 M N -0.999 118.389 119.600 -0.353 0.000 2.156 284 M HA -0.210 4.337 4.480 0.112 0.000 0.264 284 M C 2.241 178.368 176.300 -0.287 0.000 1.067 284 M CA 1.544 56.515 55.300 -0.550 0.000 1.131 284 M CB -0.513 31.606 32.600 -0.802 0.000 1.368 284 M HN 0.246 nan 8.290 nan 0.000 0.416 285 Q N 0.525 120.227 119.800 -0.163 0.000 2.061 285 Q HA -0.207 4.200 4.340 0.112 0.000 0.204 285 Q C 1.580 177.530 176.000 -0.084 0.000 0.984 285 Q CA 1.458 57.203 55.803 -0.097 0.000 0.846 285 Q CB -0.221 28.506 28.738 -0.019 0.000 0.902 285 Q HN 0.487 nan 8.270 nan 0.000 0.421 286 D N 0.227 120.591 120.400 -0.060 0.000 2.144 286 D HA -0.092 4.615 4.640 0.112 0.000 0.200 286 D C 1.856 178.141 176.300 -0.024 0.000 0.978 286 D CA 1.024 55.004 54.000 -0.034 0.000 0.833 286 D CB 0.036 40.827 40.800 -0.015 0.000 0.961 286 D HN 0.225 nan 8.370 nan 0.000 0.470 287 L N -0.208 121.011 121.223 -0.006 0.000 2.253 287 L HA 0.033 4.440 4.340 0.112 0.000 0.205 287 L C 2.182 179.050 176.870 -0.003 0.000 1.078 287 L CA 0.250 55.112 54.840 0.037 0.000 0.805 287 L CB 0.220 42.371 42.059 0.153 0.000 0.963 287 L HN -0.115 nan 8.230 nan 0.000 0.459 288 V N -1.029 118.838 119.914 -0.079 0.000 2.992 288 V HA -0.010 4.177 4.120 0.112 0.000 0.250 288 V C 1.252 177.220 176.094 -0.209 0.000 1.090 288 V CA 0.485 62.663 62.300 -0.204 0.000 1.101 288 V CB -0.217 31.300 31.823 -0.511 0.000 0.743 288 V HN 0.395 nan 8.190 nan 0.000 0.468 289 K N 0.659 120.960 120.400 -0.165 0.000 1.751 289 K HA -0.347 4.040 4.320 0.112 0.000 0.134 289 K C 0.942 177.457 176.600 -0.141 0.000 1.167 289 K CA 2.034 58.248 56.287 -0.121 0.000 0.330 289 K CB -1.453 31.000 32.500 -0.078 0.000 0.663 289 K HN 0.608 nan 8.250 nan 0.000 0.817 290 D N 0.747 121.083 120.400 -0.107 0.000 2.363 290 D HA -0.026 4.682 4.640 0.112 0.000 0.220 290 D C 1.376 177.601 176.300 -0.124 0.000 0.994 290 D CA 0.854 54.794 54.000 -0.100 0.000 0.890 290 D CB -0.064 40.697 40.800 -0.065 0.000 0.906 290 D HN 0.262 nan 8.370 nan 0.000 0.530 291 R N -0.671 119.733 120.500 -0.160 0.000 2.275 291 R HA 0.170 4.578 4.340 0.112 0.000 0.199 291 R C -0.048 176.070 176.300 -0.304 0.000 0.989 291 R CA -0.134 55.864 56.100 -0.170 0.000 1.016 291 R CB 0.041 30.258 30.300 -0.137 0.000 0.918 291 R HN 0.186 nan 8.270 nan 0.000 0.473 292 L N 2.133 123.125 121.223 -0.385 0.000 2.257 292 L HA 0.353 4.760 4.340 0.112 0.000 0.290 292 L C -2.445 174.240 176.870 -0.309 0.000 1.044 292 L CA -2.448 52.118 54.840 -0.457 0.000 0.810 292 L CB 1.030 42.754 42.059 -0.558 0.000 1.193 292 L HN -0.215 nan 8.230 nan 0.000 0.425 293 P HA 0.110 nan 4.420 nan 0.000 0.268 293 P C -1.308 175.768 177.300 -0.374 0.000 1.208 293 P CA -0.107 62.697 63.100 -0.493 0.000 0.777 293 P CB 0.441 31.503 31.700 -1.062 0.000 0.875 294 K N 2.083 122.330 120.400 -0.255 0.000 2.213 294 K HA 0.418 4.805 4.320 0.112 0.000 0.270 294 K C -0.595 175.992 176.600 -0.020 0.000 1.002 294 K CA -0.278 55.974 56.287 -0.059 0.000 0.868 294 K CB 0.028 32.530 32.500 0.002 0.000 1.093 294 K HN 0.239 nan 8.250 nan 0.000 0.454 295 F N 1.547 121.636 119.950 0.231 0.000 2.484 295 F HA 0.070 4.664 4.527 0.111 0.000 0.360 295 F C 1.491 177.350 175.800 0.098 0.000 1.101 295 F CA -0.208 57.899 58.000 0.178 0.000 1.251 295 F CB 0.318 39.355 39.000 0.061 0.000 1.132 295 F HN 0.496 nan 8.300 nan 0.000 0.570 296 T N 1.098 115.819 114.554 0.277 0.000 2.802 296 T HA 0.147 4.565 4.350 0.112 0.000 0.305 296 T C -1.843 172.945 174.700 0.147 0.000 1.053 296 T CA -1.441 60.758 62.100 0.166 0.000 1.058 296 T CB 1.007 69.947 68.868 0.120 0.000 0.988 296 T HN 0.310 nan 8.240 nan 0.000 0.539 297 P HA -0.102 nan 4.420 nan 0.000 0.216 297 P C 1.306 178.630 177.300 0.040 0.000 1.153 297 P CA 1.149 64.285 63.100 0.060 0.000 0.858 297 P CB 0.035 31.761 31.700 0.043 0.000 0.789 298 E N -0.536 119.691 120.200 0.045 0.000 2.077 298 E HA -0.187 4.231 4.350 0.112 0.000 0.193 298 E C 2.179 178.795 176.600 0.026 0.000 0.989 298 E CA 1.230 57.647 56.400 0.029 0.000 0.800 298 E CB -0.861 28.859 29.700 0.033 0.000 0.746 298 E HN 0.379 nan 8.360 nan 0.000 0.452 299 Q N 0.052 119.893 119.800 0.069 0.000 2.050 299 Q HA -0.106 4.301 4.340 0.112 0.000 0.202 299 Q C 2.261 178.219 176.000 -0.071 0.000 0.980 299 Q CA 1.470 57.319 55.803 0.076 0.000 0.840 299 Q CB -0.287 28.602 28.738 0.252 0.000 0.898 299 Q HN 0.321 nan 8.270 nan 0.000 0.424 300 A N 1.152 123.919 122.820 -0.089 0.000 1.908 300 A HA -0.249 4.138 4.320 0.112 0.000 0.218 300 A C 2.071 179.529 177.584 -0.210 0.000 1.181 300 A CA 1.842 53.707 52.037 -0.287 0.000 0.627 300 A CB -0.451 18.481 19.000 -0.114 0.000 0.818 300 A HN 0.125 nan 8.150 nan 0.000 0.445 301 R N -0.753 119.686 120.500 -0.101 0.000 2.148 301 R HA 0.020 4.427 4.340 0.112 0.000 0.223 301 R C 1.779 178.032 176.300 -0.079 0.000 1.088 301 R CA 1.210 57.265 56.100 -0.076 0.000 0.985 301 R CB -0.836 29.441 30.300 -0.038 0.000 0.880 301 R HN 0.429 nan 8.270 nan 0.000 0.451 302 L N -0.535 120.642 121.223 -0.076 0.000 2.056 302 L HA -0.045 4.362 4.340 0.112 0.000 0.207 302 L C 1.902 178.722 176.870 -0.083 0.000 1.078 302 L CA 1.374 56.178 54.840 -0.061 0.000 0.749 302 L CB -0.257 41.783 42.059 -0.032 0.000 0.901 302 L HN 0.022 nan 8.230 nan 0.000 0.433 303 V N -0.836 118.981 119.914 -0.161 0.000 2.379 303 V HA -0.165 4.023 4.120 0.112 0.000 0.245 303 V C 1.391 177.386 176.094 -0.164 0.000 1.044 303 V CA 0.765 62.952 62.300 -0.189 0.000 1.036 303 V CB -0.614 30.944 31.823 -0.442 0.000 0.664 303 V HN 0.324 nan 8.190 nan 0.000 0.453 304 K N 0.716 120.998 120.400 -0.197 0.000 2.472 304 K HA 0.182 4.570 4.320 0.112 0.000 0.280 304 K C 1.087 177.637 176.600 -0.084 0.000 1.028 304 K CA 0.883 57.083 56.287 -0.145 0.000 1.045 304 K CB 0.039 32.459 32.500 -0.133 0.000 0.902 304 K HN 0.511 nan 8.250 nan 0.000 0.478 305 G N 2.559 111.320 108.800 -0.066 0.000 2.148 305 G HA2 -0.316 3.711 3.960 0.112 0.000 0.254 305 G HA3 -0.316 3.711 3.960 0.112 0.000 0.254 305 G C 0.494 175.378 174.900 -0.026 0.000 0.981 305 G CA 0.724 45.799 45.100 -0.041 0.000 0.670 305 G HN 0.777 nan 8.290 nan 0.000 0.528 306 S N -1.174 114.525 115.700 -0.001 0.000 2.603 306 S HA 0.653 5.190 4.470 0.112 0.000 0.220 306 S C 0.960 175.661 174.600 0.168 0.000 0.967 306 S CA 1.040 59.274 58.200 0.057 0.000 0.920 306 S CB 0.577 63.837 63.200 0.099 0.000 0.773 306 S HN 1.869 nan 8.310 nan 0.000 0.529 307 A N 1.055 123.920 122.820 0.075 0.000 2.304 307 A HA 0.572 4.960 4.320 0.112 0.000 0.314 307 A C 0.312 177.833 177.584 -0.106 0.000 1.187 307 A CA -0.703 51.344 52.037 0.017 0.000 0.810 307 A CB 0.822 19.810 19.000 -0.020 0.000 1.183 307 A HN 0.148 nan 8.150 nan 0.000 0.487 308 D N 0.662 120.894 120.400 -0.280 0.000 2.219 308 D HA 0.027 4.734 4.640 0.112 0.000 0.205 308 D C -0.130 176.012 176.300 -0.263 0.000 0.970 308 D CA 2.098 55.898 54.000 -0.333 0.000 0.851 308 D CB -0.061 40.448 40.800 -0.485 0.000 0.943 308 D HN 0.676 nan 8.370 nan 0.000 0.488 309 Y N -1.760 118.562 120.300 0.038 0.000 2.609 309 Y HA 0.487 5.104 4.550 0.112 0.000 0.336 309 Y C -1.031 174.932 175.900 0.106 0.000 1.129 309 Y CA -1.709 56.437 58.100 0.076 0.000 1.040 309 Y CB 0.785 39.307 38.460 0.104 0.000 1.310 309 Y HN -0.366 nan 8.280 nan 0.000 0.460 310 I N 2.462 123.241 120.570 0.347 0.000 2.330 310 I HA 0.452 4.690 4.170 0.112 0.000 0.289 310 I C 0.602 176.879 176.117 0.266 0.000 1.001 310 I CA -0.615 60.828 61.300 0.239 0.000 1.193 310 I CB 0.920 38.983 38.000 0.105 0.000 1.345 310 I HN 0.933 nan 8.210 nan 0.000 0.461 311 G N 7.493 116.458 108.800 0.276 0.000 2.355 311 G HA2 0.505 4.532 3.960 0.112 0.000 0.276 311 G HA3 0.505 4.532 3.960 0.112 0.000 0.276 311 G C -0.271 174.637 174.900 0.013 0.000 1.198 311 G CA -0.283 44.867 45.100 0.084 0.000 0.876 311 G HN 0.407 nan 8.290 nan 0.000 0.478 312 I N 2.512 123.105 120.570 0.039 0.000 2.389 312 I HA 0.212 4.449 4.170 0.112 0.000 0.288 312 I C -0.770 175.371 176.117 0.040 0.000 0.999 312 I CA -1.274 60.080 61.300 0.089 0.000 1.129 312 I CB 1.599 39.718 38.000 0.198 0.000 1.288 312 I HN 0.300 nan 8.210 nan 0.000 0.444 313 N N 5.900 124.621 118.700 0.035 0.000 2.406 313 N HA 0.188 4.995 4.740 0.112 0.000 0.251 313 N C -0.225 175.336 175.510 0.085 0.000 1.069 313 N CA -0.173 52.880 53.050 0.006 0.000 0.947 313 N CB 1.176 39.691 38.487 0.048 0.000 1.111 313 N HN 0.410 nan 8.380 nan 0.000 0.497 314 Q N 2.536 122.312 119.800 -0.040 0.000 2.327 314 Q HA 0.267 4.675 4.340 0.112 0.000 0.270 314 Q C -0.751 175.243 176.000 -0.010 0.000 1.022 314 Q CA -0.342 55.503 55.803 0.070 0.000 0.773 314 Q CB 0.943 29.752 28.738 0.118 0.000 1.251 314 Q HN 0.621 nan 8.270 nan 0.000 0.457 315 Y N 0.898 121.385 120.300 0.311 0.000 2.701 315 Y HA 0.235 4.851 4.550 0.109 0.000 0.275 315 Y C 1.053 177.228 175.900 0.459 0.000 1.133 315 Y CA 0.215 58.568 58.100 0.421 0.000 1.241 315 Y CB 1.421 40.222 38.460 0.568 0.000 1.389 315 Y HN 0.514 nan 8.280 nan 0.000 0.486 316 T N -0.791 114.071 114.554 0.514 0.000 2.671 316 T HA 0.822 5.239 4.350 0.112 0.000 0.300 316 T C -1.927 172.851 174.700 0.130 0.000 1.238 316 T CA -0.092 62.237 62.100 0.382 0.000 1.020 316 T CB 1.297 70.486 68.868 0.533 0.000 1.503 316 T HN 0.142 nan 8.240 nan 0.000 0.497 317 A N 0.731 123.575 122.820 0.040 0.000 2.606 317 A HA 0.833 5.220 4.320 0.112 0.000 0.293 317 A C -1.109 176.387 177.584 -0.147 0.000 1.082 317 A CA -0.544 51.392 52.037 -0.167 0.000 0.685 317 A CB 1.719 20.476 19.000 -0.405 0.000 1.284 317 A HN 0.808 nan 8.150 nan 0.000 0.408 318 S N -0.593 114.959 115.700 -0.248 0.000 2.595 318 S HA 0.713 5.250 4.470 0.112 0.000 0.281 318 S C -1.468 172.927 174.600 -0.343 0.000 1.117 318 S CA -0.393 57.633 58.200 -0.290 0.000 0.873 318 S CB 0.864 64.011 63.200 -0.088 0.000 1.108 318 S HN 0.500 nan 8.310 nan 0.000 0.477 319 Y N 1.294 121.478 120.300 -0.193 0.000 2.307 319 Y HA 0.562 5.180 4.550 0.114 0.000 0.324 319 Y C 0.538 176.322 175.900 -0.192 0.000 1.238 319 Y CA -0.521 57.511 58.100 -0.114 0.000 1.280 319 Y CB 0.633 39.051 38.460 -0.071 0.000 1.248 319 Y HN 0.287 nan 8.280 nan 0.000 0.508 320 M N 2.449 122.071 119.600 0.037 0.000 2.395 320 M HA 0.330 4.877 4.480 0.112 0.000 0.307 320 M C -0.952 175.313 176.300 -0.058 0.000 1.091 320 M CA -0.872 54.366 55.300 -0.102 0.000 0.919 320 M CB 2.230 34.727 32.600 -0.173 0.000 1.662 320 M HN 0.596 nan 8.290 nan 0.000 0.440 321 K N 0.801 121.153 120.400 -0.081 0.000 2.221 321 K HA 0.786 5.173 4.320 0.112 0.000 0.258 321 K C -0.314 176.247 176.600 -0.064 0.000 0.944 321 K CA -0.373 55.880 56.287 -0.056 0.000 0.823 321 K CB 2.010 34.485 32.500 -0.042 0.000 1.113 321 K HN 0.895 nan 8.250 nan 0.000 0.431 322 G N 1.934 110.705 108.800 -0.048 0.000 2.600 322 G HA2 0.457 4.484 3.960 0.112 0.000 0.303 322 G HA3 0.457 4.484 3.960 0.112 0.000 0.303 322 G C -1.477 173.403 174.900 -0.034 0.000 1.253 322 G CA -0.585 44.487 45.100 -0.046 0.000 0.974 322 G HN 0.625 nan 8.290 nan 0.000 0.483 323 Q N -0.213 119.567 119.800 -0.032 0.000 2.495 323 Q HA 0.425 4.832 4.340 0.112 0.000 0.287 323 Q C -1.041 174.946 176.000 -0.022 0.000 1.078 323 Q CA -1.097 54.691 55.803 -0.026 0.000 0.793 323 Q CB 1.678 30.398 28.738 -0.029 0.000 1.459 323 Q HN 0.371 nan 8.270 nan 0.000 0.422 324 Q N 1.279 121.069 119.800 -0.017 0.000 2.263 324 Q HA 0.137 4.545 4.340 0.112 0.000 0.289 324 Q C -0.357 175.633 176.000 -0.016 0.000 1.061 324 Q CA 0.322 56.117 55.803 -0.014 0.000 0.927 324 Q CB 0.408 29.140 28.738 -0.011 0.000 1.154 324 Q HN 0.516 nan 8.270 nan 0.000 0.378 325 L N 4.144 125.359 121.223 -0.013 0.000 2.499 325 L HA 0.041 4.448 4.340 0.112 0.000 0.273 325 L C 0.448 177.310 176.870 -0.012 0.000 1.195 325 L CA 0.797 55.629 54.840 -0.013 0.000 0.882 325 L CB 0.202 42.257 42.059 -0.006 0.000 1.133 325 L HN 0.485 nan 8.230 nan 0.000 0.483 326 M N 2.679 122.270 119.600 -0.015 0.000 2.518 326 M HA 0.269 4.816 4.480 0.112 0.000 0.300 326 M C -0.632 175.661 176.300 -0.013 0.000 1.175 326 M CA -0.902 54.389 55.300 -0.014 0.000 0.890 326 M CB 2.309 34.899 32.600 -0.016 0.000 1.710 326 M HN 0.400 nan 8.290 nan 0.000 0.453 327 Q N 3.299 123.092 119.800 -0.011 0.000 2.289 327 Q HA 0.140 4.548 4.340 0.112 0.000 0.273 327 Q C -1.296 174.698 176.000 -0.011 0.000 1.029 327 Q CA 0.693 56.490 55.803 -0.010 0.000 0.896 327 Q CB 0.583 29.315 28.738 -0.009 0.000 1.182 327 Q HN 0.556 nan 8.270 nan 0.000 0.385 328 Q N 1.373 121.166 119.800 -0.012 0.000 2.377 328 Q HA 0.483 4.891 4.340 0.112 0.000 0.279 328 Q C -1.071 174.924 176.000 -0.009 0.000 1.049 328 Q CA -0.989 54.807 55.803 -0.012 0.000 0.825 328 Q CB 1.030 29.757 28.738 -0.018 0.000 1.401 328 Q HN 0.442 nan 8.270 nan 0.000 0.404 329 T N 3.917 118.467 114.554 -0.007 0.000 2.867 329 T HA 0.186 4.603 4.350 0.112 0.000 0.297 329 T C -2.205 172.495 174.700 0.001 0.000 0.989 329 T CA -0.378 61.720 62.100 -0.003 0.000 1.159 329 T CB -0.072 68.794 68.868 -0.002 0.000 0.928 329 T HN 0.399 nan 8.240 nan 0.000 0.538 330 P HA 0.178 nan 4.420 nan 0.000 0.268 330 P C 0.785 178.101 177.300 0.027 0.000 1.204 330 P CA -0.226 62.888 63.100 0.023 0.000 0.768 330 P CB 0.650 32.370 31.700 0.033 0.000 0.842 331 T N -1.864 112.706 114.554 0.027 0.000 3.057 331 T HA 0.272 4.689 4.350 0.112 0.000 0.254 331 T C 0.405 175.129 174.700 0.040 0.000 0.965 331 T CA 0.348 62.462 62.100 0.023 0.000 0.978 331 T CB -0.061 68.807 68.868 0.000 0.000 1.169 331 T HN 0.528 nan 8.240 nan 0.000 0.489 332 S N -0.478 115.251 115.700 0.048 0.000 2.578 332 S HA 0.414 4.951 4.470 0.112 0.000 0.272 332 S C 0.171 174.836 174.600 0.109 0.000 1.145 332 S CA -0.478 57.765 58.200 0.072 0.000 0.835 332 S CB 0.811 64.021 63.200 0.018 0.000 1.104 332 S HN 0.197 nan 8.310 nan 0.000 0.458 333 Y N 2.699 123.003 120.300 0.007 0.000 2.102 333 Y HA -0.162 4.456 4.550 0.112 0.000 0.280 333 Y C 2.244 178.143 175.900 -0.001 0.000 1.178 333 Y CA 2.679 60.779 58.100 -0.001 0.000 1.146 333 Y CB -0.839 37.465 38.460 -0.261 0.000 0.968 333 Y HN 0.704 nan 8.280 nan 0.000 0.504 334 S N 0.396 115.866 115.700 -0.383 0.000 2.368 334 S HA -0.191 4.346 4.470 0.112 0.000 0.225 334 S C 2.233 176.404 174.600 -0.715 0.000 1.030 334 S CA 1.222 58.948 58.200 -0.789 0.000 0.999 334 S CB -0.836 62.094 63.200 -0.449 0.000 0.844 334 S HN 0.682 nan 8.310 nan 0.000 0.459 335 A N 1.509 124.119 122.820 -0.349 0.000 2.014 335 A HA -0.075 4.312 4.320 0.112 0.000 0.218 335 A C 1.644 179.102 177.584 -0.210 0.000 1.163 335 A CA 1.181 53.076 52.037 -0.238 0.000 0.652 335 A CB -0.442 18.483 19.000 -0.124 0.000 0.808 335 A HN 0.301 nan 8.150 nan 0.000 0.449 336 D N -0.784 119.507 120.400 -0.182 0.000 2.265 336 D HA -0.163 4.544 4.640 0.112 0.000 0.208 336 D C 1.315 177.354 176.300 -0.436 0.000 0.977 336 D CA 0.874 54.780 54.000 -0.157 0.000 0.871 336 D CB -0.265 40.574 40.800 0.063 0.000 0.925 336 D HN 0.713 nan 8.370 nan 0.000 0.485 337 W N 0.928 121.631 121.300 -0.995 0.000 2.425 337 W HA 0.036 4.762 4.660 0.111 0.000 0.277 337 W C 0.793 176.980 176.519 -0.553 0.000 1.231 337 W CA 0.041 56.701 57.345 -1.143 0.000 1.248 337 W CB -0.893 28.034 29.460 -0.889 0.000 1.117 337 W HN 0.083 nan 8.180 nan 0.000 0.568 338 Q N -0.432 119.269 119.800 -0.164 0.000 2.452 338 Q HA -0.148 4.260 4.340 0.112 0.000 0.318 338 Q C -0.300 175.646 176.000 -0.091 0.000 1.386 338 Q CA 0.743 56.480 55.803 -0.110 0.000 0.872 338 Q CB -2.196 26.493 28.738 -0.082 0.000 1.151 338 Q HN 0.235 nan 8.270 nan 0.000 0.417 339 V N -4.011 115.843 119.914 -0.101 0.000 3.126 339 V HA 0.862 5.050 4.120 0.112 0.000 0.314 339 V C -0.042 175.987 176.094 -0.108 0.000 1.138 339 V CA -0.699 61.530 62.300 -0.117 0.000 1.034 339 V CB 2.699 34.422 31.823 -0.166 0.000 1.075 339 V HN 0.093 nan 8.190 nan 0.000 0.442 340 T N 2.036 116.524 114.554 -0.109 0.000 2.809 340 T HA 0.572 4.990 4.350 0.112 0.000 0.284 340 T C -1.029 173.626 174.700 -0.076 0.000 0.992 340 T CA 0.006 62.084 62.100 -0.035 0.000 0.957 340 T CB 0.641 69.499 68.868 -0.018 0.000 0.942 340 T HN 0.588 nan 8.240 nan 0.000 0.439 341 Y N 2.023 122.273 120.300 -0.083 0.000 2.425 341 Y HA 0.415 5.033 4.550 0.113 0.000 0.331 341 Y C 0.436 176.200 175.900 -0.227 0.000 1.157 341 Y CA -0.207 57.788 58.100 -0.174 0.000 1.372 341 Y CB 0.549 38.957 38.460 -0.087 0.000 1.253 341 Y HN 0.278 nan 8.280 nan 0.000 0.536 342 V N 4.817 124.565 119.914 -0.276 0.000 2.686 342 V HA 0.234 4.421 4.120 0.112 0.000 0.306 342 V C -0.677 175.215 176.094 -0.337 0.000 1.065 342 V CA -0.903 61.304 62.300 -0.155 0.000 0.894 342 V CB 1.605 33.423 31.823 -0.009 0.000 1.004 342 V HN 0.635 nan 8.190 nan 0.000 0.424 343 F N 2.357 122.395 119.950 0.147 0.000 2.654 343 F HA 0.725 5.319 4.527 0.113 0.000 0.303 343 F C 0.818 176.718 175.800 0.166 0.000 1.099 343 F CA 0.086 58.106 58.000 0.033 0.000 1.270 343 F CB 0.828 39.694 39.000 -0.223 0.000 1.024 343 F HN 0.537 nan 8.300 nan 0.000 0.548 344 A N 0.665 123.679 122.820 0.323 0.000 2.515 344 A HA 0.726 5.113 4.320 0.112 0.000 0.298 344 A C -1.088 176.515 177.584 0.032 0.000 1.059 344 A CA -0.740 51.445 52.037 0.246 0.000 0.698 344 A CB 1.877 20.982 19.000 0.174 0.000 1.289 344 A HN 0.060 nan 8.150 nan 0.000 0.404 345 K N 1.471 121.841 120.400 -0.050 0.000 2.443 345 K HA 0.410 4.797 4.320 0.112 0.000 0.252 345 K C -0.640 175.908 176.600 -0.087 0.000 0.933 345 K CA -0.558 55.568 56.287 -0.267 0.000 0.792 345 K CB 0.761 32.864 32.500 -0.661 0.000 1.185 345 K HN 0.714 nan 8.250 nan 0.000 0.425 346 N N 2.335 120.988 118.700 -0.080 0.000 2.721 346 N HA -0.211 4.597 4.740 0.112 0.000 0.249 346 N C 0.457 175.971 175.510 0.008 0.000 1.072 346 N CA 1.522 54.554 53.050 -0.030 0.000 0.710 346 N CB -1.378 37.092 38.487 -0.027 0.000 0.993 346 N HN 1.093 nan 8.380 nan 0.000 0.547 347 G N -1.867 106.945 108.800 0.019 0.000 2.168 347 G HA2 -0.358 3.669 3.960 0.112 0.000 0.263 347 G HA3 -0.358 3.669 3.960 0.112 0.000 0.263 347 G C -0.086 174.857 174.900 0.072 0.000 0.977 347 G CA 0.900 46.027 45.100 0.044 0.000 0.659 347 G HN 0.359 nan 8.290 nan 0.000 0.533 348 K N 0.739 121.192 120.400 0.089 0.000 2.274 348 K HA 0.557 4.944 4.320 0.112 0.000 0.262 348 K C -2.454 174.259 176.600 0.188 0.000 0.961 348 K CA -2.569 53.794 56.287 0.128 0.000 0.833 348 K CB 1.737 34.314 32.500 0.127 0.000 1.102 348 K HN 0.014 nan 8.250 nan 0.000 0.436 349 P HA 0.142 nan 4.420 nan 0.000 0.269 349 P C 1.076 178.562 177.300 0.310 0.000 1.209 349 P CA -0.193 63.065 63.100 0.262 0.000 0.776 349 P CB 0.641 32.490 31.700 0.249 0.000 0.876 350 I N 0.441 121.219 120.570 0.346 0.000 2.335 350 I HA -0.085 4.152 4.170 0.112 0.000 0.251 350 I C 0.808 177.071 176.117 0.245 0.000 1.129 350 I CA 1.658 63.144 61.300 0.308 0.000 1.402 350 I CB -0.248 37.761 38.000 0.016 0.000 1.069 350 I HN 0.529 nan 8.210 nan 0.000 0.424 351 G N -0.196 108.767 108.800 0.272 0.000 2.466 351 G HA2 0.338 4.365 3.960 0.112 0.000 0.291 351 G HA3 0.338 4.365 3.960 0.112 0.000 0.291 351 G C -3.060 172.008 174.900 0.281 0.000 1.460 351 G CA -0.728 44.516 45.100 0.240 0.000 0.791 351 G HN -0.118 nan 8.290 nan 0.000 0.505 352 P HA 0.278 nan 4.420 nan 0.000 0.274 352 P C -0.730 176.580 177.300 0.018 0.000 1.237 352 P CA -0.078 63.085 63.100 0.104 0.000 0.793 352 P CB 1.203 32.945 31.700 0.070 0.000 0.977 353 Q N 0.137 119.861 119.800 -0.128 0.000 2.230 353 Q HA 0.559 4.967 4.340 0.112 0.000 0.248 353 Q C 0.371 176.228 176.000 -0.239 0.000 0.915 353 Q CA -0.750 54.857 55.803 -0.328 0.000 0.900 353 Q CB 1.456 29.896 28.738 -0.497 0.000 1.229 353 Q HN 0.543 nan 8.270 nan 0.000 0.439 354 A N 1.345 123.987 122.820 -0.296 0.000 2.445 354 A HA 0.045 4.432 4.320 0.112 0.000 0.270 354 A C 0.875 178.260 177.584 -0.332 0.000 1.495 354 A CA 0.301 52.157 52.037 -0.301 0.000 0.840 354 A CB -0.135 18.638 19.000 -0.379 0.000 1.472 354 A HN 0.953 nan 8.150 nan 0.000 0.541 355 N N -0.475 118.019 118.700 -0.342 0.000 2.084 355 N HA -0.089 4.719 4.740 0.112 0.000 0.190 355 N C 0.449 175.767 175.510 -0.319 0.000 1.030 355 N CA 1.596 54.475 53.050 -0.284 0.000 0.849 355 N CB -0.244 38.092 38.487 -0.252 0.000 1.012 355 N HN 0.428 nan 8.380 nan 0.000 0.423 356 S N 0.775 116.205 115.700 -0.451 0.000 2.533 356 S HA 0.076 4.614 4.470 0.112 0.000 0.282 356 S C 0.753 174.986 174.600 -0.611 0.000 1.304 356 S CA -0.632 57.254 58.200 -0.522 0.000 1.063 356 S CB 0.846 63.562 63.200 -0.805 0.000 0.881 356 S HN 0.353 nan 8.310 nan 0.000 0.493 357 N N 2.675 121.156 118.700 -0.364 0.000 2.289 357 N HA -0.091 4.716 4.740 0.112 0.000 0.184 357 N C 1.567 176.878 175.510 -0.332 0.000 1.016 357 N CA 0.921 53.786 53.050 -0.308 0.000 0.872 357 N CB -0.104 38.306 38.487 -0.128 0.000 0.973 357 N HN 0.895 nan 8.380 nan 0.000 0.433 358 W N 0.057 121.276 121.300 -0.134 0.000 2.800 358 W HA 0.226 4.946 4.660 0.100 0.000 0.249 358 W C 0.066 176.606 176.519 0.035 0.000 1.294 358 W CA -0.365 56.969 57.345 -0.018 0.000 1.402 358 W CB -0.581 28.905 29.460 0.044 0.000 1.126 358 W HN -0.094 nan 8.180 nan 0.000 0.652 359 L N 2.562 123.392 121.223 -0.656 0.000 2.315 359 L HA 0.299 4.706 4.340 0.112 0.000 0.278 359 L C -1.007 175.685 176.870 -0.297 0.000 1.088 359 L CA -0.826 53.694 54.840 -0.533 0.000 0.899 359 L CB -0.124 41.300 42.059 -1.058 0.000 1.277 359 L HN -0.234 nan 8.230 nan 0.000 0.431 360 Y N 3.936 124.268 120.300 0.052 0.000 2.316 360 Y HA 0.255 4.874 4.550 0.114 0.000 0.331 360 Y C 0.555 176.537 175.900 0.138 0.000 1.083 360 Y CA -0.331 57.815 58.100 0.077 0.000 1.206 360 Y CB 0.911 39.447 38.460 0.127 0.000 1.195 360 Y HN 0.351 nan 8.280 nan 0.000 0.497 361 I N 4.822 125.540 120.570 0.246 0.000 2.329 361 I HA 0.151 4.389 4.170 0.112 0.000 0.295 361 I C -0.746 175.442 176.117 0.118 0.000 1.109 361 I CA -0.138 61.334 61.300 0.287 0.000 1.297 361 I CB -0.065 38.081 38.000 0.244 0.000 1.433 361 I HN 0.283 nan 8.210 nan 0.000 0.509 362 V N 8.415 128.324 119.914 -0.008 0.000 2.465 362 V HA 0.180 4.367 4.120 0.112 0.000 0.263 362 V C -1.818 173.767 176.094 -0.850 0.000 0.981 362 V CA -0.929 61.098 62.300 -0.455 0.000 0.838 362 V CB 1.148 32.584 31.823 -0.645 0.000 1.068 362 V HN 0.504 nan 8.190 nan 0.000 0.458 363 P HA -0.129 nan 4.420 nan 0.000 0.218 363 P C 1.704 178.573 177.300 -0.719 0.000 1.148 363 P CA 1.404 63.703 63.100 -1.334 0.000 0.822 363 P CB 0.064 31.355 31.700 -0.682 0.000 0.784 364 W N -0.604 120.476 121.300 -0.366 0.000 2.468 364 W HA 0.065 4.795 4.660 0.116 0.000 0.262 364 W C 1.484 177.863 176.519 -0.232 0.000 1.241 364 W CA 0.683 57.893 57.345 -0.224 0.000 1.232 364 W CB -2.196 27.181 29.460 -0.138 0.000 1.124 364 W HN -0.092 nan 8.180 nan 0.000 0.597 365 G N 1.886 110.360 108.800 -0.543 0.000 2.432 365 G HA2 -0.304 3.723 3.960 0.112 0.000 0.219 365 G HA3 -0.304 3.723 3.960 0.112 0.000 0.219 365 G C 1.420 176.132 174.900 -0.313 0.000 1.135 365 G CA 1.413 46.265 45.100 -0.413 0.000 0.767 365 G HN 0.237 nan 8.290 nan 0.000 0.550 366 M N -0.313 119.133 119.600 -0.257 0.000 2.086 366 M HA -0.016 4.531 4.480 0.112 0.000 0.261 366 M C 2.245 178.492 176.300 -0.090 0.000 1.067 366 M CA 1.419 56.665 55.300 -0.091 0.000 1.116 366 M CB -0.691 31.911 32.600 0.004 0.000 1.348 366 M HN 0.297 nan 8.290 nan 0.000 0.407 367 Y N 0.299 120.491 120.300 -0.179 0.000 2.145 367 Y HA -0.028 4.589 4.550 0.112 0.000 0.286 367 Y C 2.072 177.789 175.900 -0.305 0.000 1.145 367 Y CA 2.094 60.102 58.100 -0.153 0.000 1.148 367 Y CB -1.019 37.382 38.460 -0.098 0.000 0.981 367 Y HN 0.296 nan 8.280 nan 0.000 0.507 368 G N -0.342 108.134 108.800 -0.540 0.000 2.514 368 G HA2 -0.354 3.673 3.960 0.112 0.000 0.217 368 G HA3 -0.354 3.673 3.960 0.112 0.000 0.217 368 G C 1.766 175.858 174.900 -1.347 0.000 1.198 368 G CA 1.422 45.679 45.100 -1.405 0.000 0.780 368 G HN 0.554 nan 8.290 nan 0.000 0.565 369 C N -0.421 118.392 119.300 -0.812 0.000 2.432 369 C HA 0.006 4.534 4.460 0.112 0.000 0.277 369 C C 3.142 178.194 174.990 0.103 0.000 1.249 369 C CA 0.845 59.703 59.018 -0.268 0.000 1.725 369 C CB -0.945 26.561 27.740 -0.390 0.000 2.028 369 C HN 0.289 nan 8.230 nan 0.000 0.477 370 V N 1.373 121.247 119.914 -0.066 0.000 2.323 370 V HA -0.177 4.010 4.120 0.112 0.000 0.244 370 V C 2.272 178.334 176.094 -0.053 0.000 1.041 370 V CA 2.378 64.687 62.300 0.016 0.000 1.025 370 V CB -0.908 30.919 31.823 0.007 0.000 0.656 370 V HN 0.578 nan 8.190 nan 0.000 0.451 371 N N -0.272 118.237 118.700 -0.319 0.000 2.104 371 N HA -0.265 4.543 4.740 0.112 0.000 0.190 371 N C 1.834 177.327 175.510 -0.028 0.000 1.024 371 N CA 1.962 54.824 53.050 -0.312 0.000 0.853 371 N CB -0.409 37.653 38.487 -0.708 0.000 1.008 371 N HN 0.570 nan 8.380 nan 0.000 0.424 372 Y N 0.667 120.937 120.300 -0.050 0.000 2.145 372 Y HA -0.071 4.547 4.550 0.112 0.000 0.286 372 Y C 1.990 178.043 175.900 0.256 0.000 1.145 372 Y CA 1.660 59.878 58.100 0.198 0.000 1.148 372 Y CB -0.362 38.399 38.460 0.501 0.000 0.981 372 Y HN 0.135 nan 8.280 nan 0.000 0.507 373 I N 0.402 121.177 120.570 0.342 0.000 2.226 373 I HA -0.308 3.930 4.170 0.112 0.000 0.245 373 I C 2.588 178.798 176.117 0.155 0.000 1.100 373 I CA 1.724 63.200 61.300 0.293 0.000 1.374 373 I CB -0.474 37.729 38.000 0.339 0.000 1.057 373 I HN 0.187 nan 8.210 nan 0.000 0.413 374 K N 0.653 121.115 120.400 0.102 0.000 2.020 374 K HA -0.258 4.129 4.320 0.112 0.000 0.212 374 K C 2.164 178.773 176.600 0.016 0.000 1.050 374 K CA 1.621 57.945 56.287 0.061 0.000 0.929 374 K CB -0.010 32.512 32.500 0.035 0.000 0.714 374 K HN 0.266 nan 8.250 nan 0.000 0.443 375 Q N 0.107 119.890 119.800 -0.029 0.000 2.187 375 Q HA -0.089 4.318 4.340 0.112 0.000 0.199 375 Q C 1.867 177.777 176.000 -0.150 0.000 0.957 375 Q CA 1.137 56.904 55.803 -0.061 0.000 0.857 375 Q CB 0.117 28.835 28.738 -0.034 0.000 0.929 375 Q HN 0.367 nan 8.270 nan 0.000 0.453 376 K N -0.560 119.659 120.400 -0.301 0.000 2.202 376 K HA -0.017 4.370 4.320 0.112 0.000 0.201 376 K C 0.472 176.737 176.600 -0.558 0.000 1.051 376 K CA 0.463 56.421 56.287 -0.548 0.000 0.977 376 K CB 0.412 32.287 32.500 -1.042 0.000 0.792 376 K HN 0.055 nan 8.250 nan 0.000 0.469 377 Y N -0.050 120.178 120.300 -0.119 0.000 2.681 377 Y HA 0.284 4.902 4.550 0.113 0.000 0.267 377 Y C 0.626 176.507 175.900 -0.032 0.000 1.166 377 Y CA -0.021 58.039 58.100 -0.067 0.000 1.209 377 Y CB 1.185 39.611 38.460 -0.056 0.000 1.161 377 Y HN 0.251 nan 8.280 nan 0.000 0.534 378 G N 1.449 110.284 108.800 0.059 0.000 2.246 378 G HA2 -0.386 3.642 3.960 0.112 0.000 0.273 378 G HA3 -0.386 3.642 3.960 0.112 0.000 0.273 378 G C 0.253 175.195 174.900 0.071 0.000 1.055 378 G CA 0.337 45.468 45.100 0.052 0.000 0.851 378 G HN 0.523 nan 8.290 nan 0.000 0.500 379 N N -1.319 117.431 118.700 0.082 0.000 2.696 379 N HA -0.123 4.684 4.740 0.112 0.000 0.256 379 N C -1.238 174.330 175.510 0.097 0.000 1.031 379 N CA 1.213 54.316 53.050 0.087 0.000 0.730 379 N CB -0.321 38.207 38.487 0.069 0.000 0.894 379 N HN 0.632 nan 8.380 nan 0.000 0.544 380 P HA 0.095 nan 4.420 nan 0.000 0.272 380 P C -0.322 177.051 177.300 0.121 0.000 1.230 380 P CA -0.023 63.137 63.100 0.100 0.000 0.788 380 P CB 0.416 32.167 31.700 0.084 0.000 0.949 381 T N 1.033 115.667 114.554 0.134 0.000 2.817 381 T HA 0.208 4.626 4.350 0.112 0.000 0.295 381 T C 0.322 175.139 174.700 0.196 0.000 0.958 381 T CA 0.040 62.241 62.100 0.168 0.000 1.157 381 T CB -0.166 68.822 68.868 0.200 0.000 0.898 381 T HN 0.099 nan 8.240 nan 0.000 0.536 382 V N 4.540 124.561 119.914 0.179 0.000 2.581 382 V HA 0.534 4.721 4.120 0.112 0.000 0.303 382 V C -0.094 176.089 176.094 0.148 0.000 1.041 382 V CA -0.725 61.683 62.300 0.179 0.000 0.907 382 V CB 2.176 34.106 31.823 0.178 0.000 0.994 382 V HN 0.644 nan 8.190 nan 0.000 0.442 383 V N 4.945 124.938 119.914 0.133 0.000 2.487 383 V HA 0.441 4.629 4.120 0.112 0.000 0.298 383 V C -0.273 175.879 176.094 0.097 0.000 1.028 383 V CA -0.654 61.692 62.300 0.077 0.000 0.860 383 V CB 1.948 33.792 31.823 0.036 0.000 0.991 383 V HN 0.588 nan 8.190 nan 0.000 0.427 384 I N 5.000 125.649 120.570 0.132 0.000 2.406 384 I HA 0.116 4.354 4.170 0.112 0.000 0.293 384 I C 1.572 177.697 176.117 0.014 0.000 1.101 384 I CA 0.462 61.830 61.300 0.113 0.000 1.334 384 I CB 0.725 38.875 38.000 0.250 0.000 1.421 384 I HN 0.842 nan 8.210 nan 0.000 0.513 385 T N 2.252 116.755 114.554 -0.086 0.000 3.065 385 T HA 0.255 4.673 4.350 0.112 0.000 0.252 385 T C 0.554 175.152 174.700 -0.169 0.000 1.099 385 T CA 0.071 62.026 62.100 -0.241 0.000 1.063 385 T CB 0.429 68.999 68.868 -0.496 0.000 0.948 385 T HN 0.566 nan 8.240 nan 0.000 0.506 386 E N 0.635 120.752 120.200 -0.138 0.000 2.363 386 E HA 0.465 4.882 4.350 0.112 0.000 0.281 386 E C -1.519 174.911 176.600 -0.284 0.000 0.953 386 E CA -0.776 55.563 56.400 -0.102 0.000 0.778 386 E CB 1.989 31.662 29.700 -0.044 0.000 1.220 386 E HN 0.237 nan 8.360 nan 0.000 0.431 387 N N 1.530 120.118 118.700 -0.188 0.000 2.521 387 N HA 0.548 5.356 4.740 0.112 0.000 0.269 387 N C -1.299 174.360 175.510 0.250 0.000 1.079 387 N CA -0.205 52.757 53.050 -0.146 0.000 0.980 387 N CB 2.007 40.588 38.487 0.156 0.000 1.667 387 N HN 0.650 nan 8.380 nan 0.000 0.498 388 G N 1.258 110.169 108.800 0.184 0.000 2.320 388 G HA2 0.488 4.515 3.960 0.112 0.000 0.296 388 G HA3 0.488 4.515 3.960 0.112 0.000 0.296 388 G C -1.651 173.083 174.900 -0.276 0.000 1.306 388 G CA -0.551 44.559 45.100 0.018 0.000 0.836 388 G HN 0.711 nan 8.290 nan 0.000 0.517 389 M N -0.851 118.505 119.600 -0.407 0.000 2.721 389 M HA 0.759 5.306 4.480 0.112 0.000 0.271 389 M C -2.093 173.816 176.300 -0.653 0.000 1.259 389 M CA -1.012 53.967 55.300 -0.536 0.000 0.835 389 M CB 2.564 34.526 32.600 -1.064 0.000 1.689 389 M HN 0.574 nan 8.290 nan 0.000 0.470 390 D N 0.336 120.175 120.400 -0.936 0.000 2.342 390 D HA 0.463 5.171 4.640 0.112 0.000 0.243 390 D C -1.324 174.700 176.300 -0.458 0.000 1.019 390 D CA -0.399 53.019 54.000 -0.971 0.000 0.864 390 D CB 1.665 41.504 40.800 -1.601 0.000 1.315 390 D HN 0.818 nan 8.370 nan 0.000 0.468 391 Q N 0.410 120.068 119.800 -0.237 0.000 2.205 391 Q HA 0.450 4.858 4.340 0.112 0.000 0.249 391 Q C -2.102 173.898 176.000 -0.000 0.000 0.948 391 Q CA -1.719 54.051 55.803 -0.055 0.000 0.895 391 Q CB 1.910 30.739 28.738 0.153 0.000 1.249 391 Q HN 0.380 nan 8.270 nan 0.000 0.458 392 P HA 0.144 nan 4.420 nan 0.000 0.279 392 P C -1.197 176.204 177.300 0.169 0.000 1.276 392 P CA -0.277 62.840 63.100 0.028 0.000 0.801 392 P CB 0.560 32.243 31.700 -0.027 0.000 1.127 393 A N 0.679 123.585 122.820 0.144 0.000 2.366 393 A HA 0.223 4.611 4.320 0.112 0.000 0.250 393 A C 0.771 178.469 177.584 0.190 0.000 1.099 393 A CA 0.057 52.224 52.037 0.217 0.000 0.794 393 A CB -1.023 18.058 19.000 0.134 0.000 1.056 393 A HN 0.736 nan 8.150 nan 0.000 0.499 394 N N -2.186 116.658 118.700 0.241 0.000 2.878 394 N HA -0.140 4.667 4.740 0.112 0.000 0.247 394 N C -0.252 175.280 175.510 0.036 0.000 1.021 394 N CA 1.323 54.456 53.050 0.138 0.000 0.873 394 N CB -1.921 36.609 38.487 0.072 0.000 1.128 394 N HN 0.601 nan 8.380 nan 0.000 0.571 395 L N 0.806 121.970 121.223 -0.098 0.000 2.475 395 L HA 0.310 4.718 4.340 0.112 0.000 0.253 395 L C 1.482 178.231 176.870 -0.203 0.000 1.198 395 L CA -0.425 54.172 54.840 -0.405 0.000 0.814 395 L CB 0.445 41.865 42.059 -1.066 0.000 1.134 395 L HN 0.211 nan 8.230 nan 0.000 0.478 396 S N -0.098 115.478 115.700 -0.206 0.000 2.632 396 S HA 0.202 4.739 4.470 0.112 0.000 0.267 396 S C 0.906 175.444 174.600 -0.103 0.000 1.276 396 S CA -0.607 57.543 58.200 -0.083 0.000 0.998 396 S CB 1.390 64.537 63.200 -0.087 0.000 0.953 396 S HN 0.690 nan 8.310 nan 0.000 0.547 397 R N 0.502 120.953 120.500 -0.082 0.000 2.096 397 R HA -0.165 4.243 4.340 0.112 0.000 0.240 397 R C 0.986 177.119 176.300 -0.279 0.000 1.139 397 R CA 2.253 58.176 56.100 -0.295 0.000 0.952 397 R CB -0.664 29.477 30.300 -0.265 0.000 0.854 397 R HN 0.762 nan 8.270 nan 0.000 0.436 398 D N 0.174 120.469 120.400 -0.174 0.000 2.178 398 D HA -0.145 4.563 4.640 0.112 0.000 0.202 398 D C 1.963 178.191 176.300 -0.120 0.000 0.974 398 D CA 1.094 55.017 54.000 -0.128 0.000 0.841 398 D CB -0.144 40.603 40.800 -0.087 0.000 0.953 398 D HN 0.451 nan 8.370 nan 0.000 0.478 399 Q N -0.676 119.021 119.800 -0.172 0.000 2.119 399 Q HA -0.144 4.264 4.340 0.112 0.000 0.201 399 Q C 1.974 177.842 176.000 -0.220 0.000 0.972 399 Q CA 0.943 56.621 55.803 -0.208 0.000 0.847 399 Q CB -0.178 28.382 28.738 -0.297 0.000 0.903 399 Q HN 0.475 nan 8.270 nan 0.000 0.433 400 Y N 0.559 120.753 120.300 -0.177 0.000 2.181 400 Y HA -0.203 4.425 4.550 0.130 0.000 0.288 400 Y C 2.074 177.912 175.900 -0.103 0.000 1.146 400 Y CA 0.776 58.775 58.100 -0.169 0.000 1.164 400 Y CB 0.026 38.266 38.460 -0.367 0.000 0.982 400 Y HN 0.072 nan 8.280 nan 0.000 0.515 401 L N -0.465 120.764 121.223 0.010 0.000 2.217 401 L HA -0.095 4.312 4.340 0.112 0.000 0.211 401 L C 0.853 177.792 176.870 0.114 0.000 1.107 401 L CA 0.852 55.736 54.840 0.074 0.000 0.783 401 L CB -0.313 41.769 42.059 0.039 0.000 0.919 401 L HN 0.026 nan 8.230 nan 0.000 0.442 402 R N 2.018 122.555 120.500 0.062 0.000 4.138 402 R HA 0.024 4.431 4.340 0.112 0.000 0.206 402 R C -0.347 176.004 176.300 0.086 0.000 1.667 402 R CA -0.191 55.956 56.100 0.078 0.000 1.481 402 R CB -0.445 29.873 30.300 0.030 0.000 1.388 402 R HN 0.217 nan 8.270 nan 0.000 0.776 403 D N 0.179 120.658 120.400 0.131 0.000 2.896 403 D HA 0.003 4.710 4.640 0.112 0.000 0.240 403 D C 0.524 176.895 176.300 0.117 0.000 1.193 403 D CA -0.317 53.752 54.000 0.114 0.000 0.983 403 D CB 0.735 41.618 40.800 0.138 0.000 1.074 403 D HN -0.076 nan 8.370 nan 0.000 0.496 404 T N 0.142 114.761 114.554 0.107 0.000 2.699 404 T HA -0.198 4.219 4.350 0.112 0.000 0.268 404 T C 1.684 176.452 174.700 0.112 0.000 1.036 404 T CA 2.145 64.315 62.100 0.117 0.000 1.147 404 T CB -0.148 68.774 68.868 0.091 0.000 0.862 404 T HN 0.413 nan 8.240 nan 0.000 0.446 405 T N 1.017 115.624 114.554 0.088 0.000 2.788 405 T HA -0.061 4.357 4.350 0.112 0.000 0.268 405 T C 2.015 176.761 174.700 0.077 0.000 1.044 405 T CA 1.068 63.226 62.100 0.098 0.000 1.139 405 T CB -0.132 68.760 68.868 0.040 0.000 0.867 405 T HN 0.336 nan 8.240 nan 0.000 0.454 406 R N 0.581 121.099 120.500 0.029 0.000 2.090 406 R HA -0.032 4.375 4.340 0.112 0.000 0.228 406 R C 2.302 178.617 176.300 0.025 0.000 1.110 406 R CA 0.873 56.963 56.100 -0.017 0.000 0.973 406 R CB -0.404 29.913 30.300 0.029 0.000 0.869 406 R HN 0.212 nan 8.270 nan 0.000 0.440 407 V N 0.383 120.298 119.914 0.002 0.000 2.295 407 V HA -0.296 3.891 4.120 0.112 0.000 0.246 407 V C 2.285 178.210 176.094 -0.280 0.000 1.049 407 V CA 2.292 64.444 62.300 -0.247 0.000 1.024 407 V CB -0.781 30.965 31.823 -0.130 0.000 0.648 407 V HN 0.531 nan 8.190 nan 0.000 0.447 408 H N -1.308 117.677 119.070 -0.141 0.000 2.353 408 H HA -0.249 4.374 4.556 0.112 0.000 0.300 408 H C 2.273 177.576 175.328 -0.042 0.000 1.090 408 H CA 2.002 58.005 56.048 -0.076 0.000 1.327 408 H CB -0.077 29.692 29.762 0.013 0.000 1.383 408 H HN 0.424 nan 8.280 nan 0.000 0.508 409 F N 0.733 120.574 119.950 -0.181 0.000 2.043 409 F HA -0.351 4.248 4.527 0.119 0.000 0.297 409 F C 1.923 177.598 175.800 -0.208 0.000 1.121 409 F CA 1.814 59.666 58.000 -0.246 0.000 1.199 409 F CB -0.613 38.145 39.000 -0.404 0.000 0.968 409 F HN 0.149 nan 8.300 nan 0.000 0.478 410 Y N 0.364 120.702 120.300 0.063 0.000 2.181 410 Y HA -0.197 4.417 4.550 0.107 0.000 0.288 410 Y C 2.724 178.424 175.900 -0.335 0.000 1.146 410 Y CA 1.843 59.856 58.100 -0.145 0.000 1.164 410 Y CB -1.011 37.182 38.460 -0.444 0.000 0.982 410 Y HN 0.064 nan 8.280 nan 0.000 0.515 411 R N -0.207 120.050 120.500 -0.405 0.000 2.083 411 R HA -0.167 4.241 4.340 0.112 0.000 0.237 411 R C 2.309 178.650 176.300 0.069 0.000 1.137 411 R CA 1.921 57.962 56.100 -0.100 0.000 0.951 411 R CB -0.338 29.933 30.300 -0.048 0.000 0.851 411 R HN 0.219 nan 8.270 nan 0.000 0.434 412 S N -0.344 115.380 115.700 0.039 0.000 2.355 412 S HA -0.132 4.406 4.470 0.112 0.000 0.222 412 S C 1.699 176.285 174.600 -0.024 0.000 1.031 412 S CA 1.236 59.440 58.200 0.007 0.000 0.993 412 S CB -0.417 62.730 63.200 -0.090 0.000 0.859 412 S HN 0.369 nan 8.310 nan 0.000 0.453 413 Y N 1.598 121.770 120.300 -0.213 0.000 2.181 413 Y HA 0.014 4.635 4.550 0.117 0.000 0.288 413 Y C 2.101 178.016 175.900 0.024 0.000 1.146 413 Y CA 0.773 58.778 58.100 -0.157 0.000 1.164 413 Y CB -0.454 37.827 38.460 -0.299 0.000 0.982 413 Y HN 0.149 nan 8.280 nan 0.000 0.515 414 L N -1.243 120.117 121.223 0.228 0.000 2.141 414 L HA -0.202 4.205 4.340 0.112 0.000 0.209 414 L C 2.227 179.243 176.870 0.245 0.000 1.094 414 L CA 1.418 56.400 54.840 0.236 0.000 0.763 414 L CB -0.661 41.559 42.059 0.267 0.000 0.908 414 L HN 0.182 nan 8.230 nan 0.000 0.437 415 T N -1.247 113.398 114.554 0.152 0.000 2.746 415 T HA -0.174 4.243 4.350 0.112 0.000 0.267 415 T C 1.920 176.641 174.700 0.036 0.000 1.039 415 T CA 1.001 63.142 62.100 0.067 0.000 1.142 415 T CB -0.048 68.850 68.868 0.051 0.000 0.866 415 T HN 0.275 nan 8.240 nan 0.000 0.444 416 Q N 0.381 120.207 119.800 0.042 0.000 2.083 416 Q HA 0.051 4.458 4.340 0.112 0.000 0.198 416 Q C 2.414 178.500 176.000 0.143 0.000 0.969 416 Q CA 0.789 56.625 55.803 0.055 0.000 0.838 416 Q CB -0.712 28.018 28.738 -0.013 0.000 0.900 416 Q HN 0.369 nan 8.270 nan 0.000 0.436 417 L N 1.713 123.035 121.223 0.164 0.000 2.012 417 L HA -0.191 4.217 4.340 0.112 0.000 0.210 417 L C 2.365 179.329 176.870 0.157 0.000 1.073 417 L CA 1.996 56.964 54.840 0.214 0.000 0.748 417 L CB -0.615 41.624 42.059 0.301 0.000 0.891 417 L HN 0.109 nan 8.230 nan 0.000 0.431 418 K N -0.373 120.062 120.400 0.058 0.000 2.074 418 K HA -0.291 4.096 4.320 0.112 0.000 0.209 418 K C 2.332 178.876 176.600 -0.093 0.000 1.048 418 K CA 2.011 58.167 56.287 -0.218 0.000 0.926 418 K CB -0.228 32.007 32.500 -0.442 0.000 0.713 418 K HN 0.348 nan 8.250 nan 0.000 0.444 419 K N 0.058 120.456 120.400 -0.003 0.000 2.020 419 K HA -0.188 4.199 4.320 0.112 0.000 0.212 419 K C 2.000 178.711 176.600 0.185 0.000 1.050 419 K CA 1.542 57.857 56.287 0.047 0.000 0.929 419 K CB -0.276 32.221 32.500 -0.004 0.000 0.714 419 K HN 0.266 nan 8.250 nan 0.000 0.443 420 A N 1.113 124.111 122.820 0.295 0.000 1.902 420 A HA -0.133 4.255 4.320 0.112 0.000 0.217 420 A C 2.103 179.750 177.584 0.106 0.000 1.181 420 A CA 1.557 53.711 52.037 0.195 0.000 0.623 420 A CB -0.549 18.468 19.000 0.029 0.000 0.818 420 A HN 0.376 nan 8.150 nan 0.000 0.443 421 I N -0.171 120.450 120.570 0.086 0.000 2.315 421 I HA -0.207 4.030 4.170 0.112 0.000 0.248 421 I C 1.545 177.682 176.117 0.033 0.000 1.117 421 I CA 1.328 62.669 61.300 0.069 0.000 1.404 421 I CB -0.394 37.637 38.000 0.053 0.000 1.071 421 I HN 0.209 nan 8.210 nan 0.000 0.419 422 D N 0.792 121.192 120.400 0.000 0.000 2.264 422 D HA -0.144 4.563 4.640 0.112 0.000 0.208 422 D C 1.717 178.033 176.300 0.026 0.000 0.966 422 D CA 0.986 54.979 54.000 -0.012 0.000 0.864 422 D CB -0.137 40.634 40.800 -0.048 0.000 0.933 422 D HN 0.436 nan 8.370 nan 0.000 0.499 423 E N -0.650 119.587 120.200 0.062 0.000 2.489 423 E HA 0.219 4.636 4.350 0.112 0.000 0.193 423 E C 1.019 177.656 176.600 0.062 0.000 1.057 423 E CA 0.257 56.702 56.400 0.075 0.000 0.866 423 E CB 0.455 30.233 29.700 0.131 0.000 0.916 423 E HN 0.262 nan 8.360 nan 0.000 0.500 424 G N 0.968 109.803 108.800 0.058 0.000 2.168 424 G HA2 -0.235 3.792 3.960 0.112 0.000 0.197 424 G HA3 -0.235 3.792 3.960 0.112 0.000 0.197 424 G C 0.330 175.272 174.900 0.069 0.000 0.997 424 G CA -0.195 44.941 45.100 0.059 0.000 0.658 424 G HN 0.405 nan 8.290 nan 0.000 0.513 425 A N 0.147 123.012 122.820 0.074 0.000 2.477 425 A HA 0.537 4.925 4.320 0.112 0.000 0.246 425 A C 0.765 178.423 177.584 0.123 0.000 1.078 425 A CA 0.528 52.617 52.037 0.088 0.000 0.770 425 A CB 0.247 19.293 19.000 0.077 0.000 1.011 425 A HN 0.605 nan 8.150 nan 0.000 0.494 426 N N 2.557 121.333 118.700 0.127 0.000 3.254 426 N HA 0.187 4.995 4.740 0.112 0.000 0.308 426 N C -0.818 174.797 175.510 0.175 0.000 1.281 426 N CA 0.043 53.179 53.050 0.143 0.000 1.212 426 N CB -0.403 38.157 38.487 0.122 0.000 1.478 426 N HN 0.281 nan 8.380 nan 0.000 0.548 427 V N 1.385 121.435 119.914 0.227 0.000 2.407 427 V HA 0.436 4.623 4.120 0.112 0.000 0.278 427 V C 1.131 177.403 176.094 0.296 0.000 1.037 427 V CA -0.401 62.066 62.300 0.278 0.000 0.900 427 V CB 1.011 33.061 31.823 0.379 0.000 0.983 427 V HN 0.470 nan 8.190 nan 0.000 0.459 428 A N 3.656 126.516 122.820 0.066 0.000 2.197 428 A HA 0.719 5.106 4.320 0.112 0.000 0.210 428 A C 0.953 178.116 177.584 -0.701 0.000 1.180 428 A CA 0.708 52.673 52.037 -0.120 0.000 0.846 428 A CB 0.227 19.213 19.000 -0.023 0.000 0.884 428 A HN 1.125 nan 8.150 nan 0.000 0.487 429 G N -2.228 106.039 108.800 -0.889 0.000 2.576 429 G HA2 0.462 4.489 3.960 0.112 0.000 0.290 429 G HA3 0.462 4.489 3.960 0.112 0.000 0.290 429 G C -1.967 172.568 174.900 -0.609 0.000 1.442 429 G CA -0.404 43.952 45.100 -1.241 0.000 0.792 429 G HN 0.507 nan 8.290 nan 0.000 0.491 430 Y N -0.268 119.591 120.300 -0.735 0.000 2.441 430 Y HA 0.728 5.348 4.550 0.116 0.000 0.334 430 Y C -2.063 173.629 175.900 -0.347 0.000 1.061 430 Y CA -1.381 56.585 58.100 -0.223 0.000 1.032 430 Y CB 1.804 40.260 38.460 -0.007 0.000 1.266 430 Y HN 0.478 nan 8.280 nan 0.000 0.441 431 F N 4.652 124.230 119.950 -0.619 0.000 2.536 431 F HA 0.732 5.325 4.527 0.110 0.000 0.322 431 F C -0.017 175.467 175.800 -0.527 0.000 1.144 431 F CA -0.819 56.911 58.000 -0.449 0.000 0.924 431 F CB 1.982 40.776 39.000 -0.344 0.000 1.181 431 F HN 0.682 nan 8.300 nan 0.000 0.438 432 A N 4.266 126.945 122.820 -0.234 0.000 2.354 432 A HA 0.213 4.600 4.320 0.112 0.000 0.281 432 A C -0.915 176.702 177.584 0.056 0.000 1.174 432 A CA -0.426 51.576 52.037 -0.058 0.000 0.828 432 A CB 0.257 19.105 19.000 -0.254 0.000 1.099 432 A HN 0.857 nan 8.150 nan 0.000 0.516 433 W N 4.035 125.380 121.300 0.075 0.000 2.332 433 W HA 0.501 5.206 4.660 0.076 0.000 0.306 433 W C -0.446 176.214 176.519 0.235 0.000 1.149 433 W CA -0.044 57.356 57.345 0.093 0.000 1.271 433 W CB 1.374 30.882 29.460 0.081 0.000 1.243 433 W HN 0.672 nan 8.180 nan 0.000 0.459 434 S N 4.379 119.910 115.700 -0.282 0.000 2.632 434 S HA 0.286 4.824 4.470 0.112 0.000 0.289 434 S C 0.443 174.828 174.600 -0.360 0.000 1.115 434 S CA -0.731 57.011 58.200 -0.762 0.000 0.889 434 S CB 1.548 63.914 63.200 -1.390 0.000 1.116 434 S HN 0.544 nan 8.310 nan 0.000 0.486 435 L N 2.786 123.797 121.223 -0.354 0.000 2.043 435 L HA 0.294 4.701 4.340 0.112 0.000 0.212 435 L C -0.196 176.567 176.870 -0.179 0.000 1.075 435 L CA 1.979 56.668 54.840 -0.252 0.000 0.752 435 L CB -0.401 41.542 42.059 -0.192 0.000 0.891 435 L HN 0.631 nan 8.230 nan 0.000 0.432 436 L N -0.584 120.521 121.223 -0.196 0.000 2.409 436 L HA 0.372 4.779 4.340 0.112 0.000 0.262 436 L C -0.755 176.071 176.870 -0.074 0.000 0.992 436 L CA -1.228 53.537 54.840 -0.124 0.000 0.817 436 L CB 1.535 43.525 42.059 -0.114 0.000 1.350 436 L HN -0.197 nan 8.230 nan 0.000 0.411 437 D N 2.054 122.452 120.400 -0.004 0.000 2.472 437 D HA 0.193 4.900 4.640 0.112 0.000 0.237 437 D C -0.444 176.044 176.300 0.313 0.000 1.141 437 D CA 0.640 54.725 54.000 0.143 0.000 0.875 437 D CB 0.702 41.586 40.800 0.140 0.000 1.192 437 D HN 0.658 nan 8.370 nan 0.000 0.450 438 N N -0.491 118.404 118.700 0.326 0.000 3.439 438 N HA 0.262 5.070 4.740 0.112 0.000 0.313 438 N C -1.451 174.074 175.510 0.025 0.000 1.598 438 N CA -0.899 52.328 53.050 0.294 0.000 0.830 438 N CB 0.210 38.754 38.487 0.094 0.000 1.849 438 N HN 0.207 nan 8.380 nan 0.000 0.598 439 F N 0.847 120.606 119.950 -0.318 0.000 2.434 439 F HA 0.344 4.832 4.527 -0.064 0.000 0.358 439 F C 0.476 175.879 175.800 -0.661 0.000 1.136 439 F CA -0.426 57.104 58.000 -0.783 0.000 1.157 439 F CB 0.504 39.068 39.000 -0.727 0.000 1.167 439 F HN 0.623 nan 8.300 nan 0.000 0.539 440 E N 7.331 126.972 120.200 -0.931 0.000 2.232 440 E HA 0.196 4.613 4.350 0.112 0.000 0.296 440 E C -0.216 175.990 176.600 -0.657 0.000 1.372 440 E CA -0.155 55.870 56.400 -0.625 0.000 1.527 440 E CB -0.461 29.191 29.700 -0.079 0.000 1.424 440 E HN 0.735 nan 8.360 nan 0.000 0.485 441 W N 0.453 121.248 121.300 -0.842 0.000 2.259 441 W HA -0.510 4.314 4.660 0.274 0.000 0.293 441 W C 1.438 177.824 176.519 -0.222 0.000 1.351 441 W CA 0.779 57.786 57.345 -0.563 0.000 1.295 441 W CB -1.364 27.934 29.460 -0.270 0.000 0.892 441 W HN 0.244 nan 8.180 nan 0.000 0.520 442 L N -0.087 121.397 121.223 0.435 0.000 2.187 442 L HA -0.199 4.208 4.340 0.112 0.000 0.213 442 L C 2.088 179.032 176.870 0.123 0.000 1.100 442 L CA 1.844 56.893 54.840 0.348 0.000 0.765 442 L CB -0.926 41.326 42.059 0.321 0.000 0.904 442 L HN 0.269 nan 8.230 nan 0.000 0.437 443 S N -0.586 115.122 115.700 0.013 0.000 2.562 443 S HA 0.132 4.670 4.470 0.112 0.000 0.221 443 S C 1.463 175.946 174.600 -0.196 0.000 0.975 443 S CA 0.435 58.608 58.200 -0.045 0.000 0.918 443 S CB -0.058 63.141 63.200 -0.001 0.000 0.772 443 S HN 0.675 nan 8.310 nan 0.000 0.531 444 G N 1.664 110.189 108.800 -0.458 0.000 2.652 444 G HA2 -0.349 3.678 3.960 0.112 0.000 0.318 444 G HA3 -0.349 3.678 3.960 0.112 0.000 0.318 444 G C 0.205 174.642 174.900 -0.772 0.000 1.295 444 G CA 0.887 45.562 45.100 -0.708 0.000 0.999 444 G HN 0.540 nan 8.290 nan 0.000 0.548 445 Y N 1.815 122.000 120.300 -0.191 0.000 2.495 445 Y HA 0.324 4.837 4.550 -0.061 0.000 0.293 445 Y C 2.733 178.563 175.900 -0.118 0.000 1.186 445 Y CA 1.059 58.989 58.100 -0.285 0.000 1.266 445 Y CB 0.074 38.214 38.460 -0.534 0.000 1.101 445 Y HN 0.625 nan 8.280 nan 0.000 0.517 446 T N -4.107 110.442 114.554 -0.008 0.000 3.100 446 T HA 0.059 4.476 4.350 0.112 0.000 0.253 446 T C 0.686 175.406 174.700 0.032 0.000 1.118 446 T CA 0.200 62.325 62.100 0.042 0.000 1.058 446 T CB 0.058 68.944 68.868 0.030 0.000 0.953 446 T HN 0.110 nan 8.240 nan 0.000 0.515 447 S N 0.612 116.315 115.700 0.006 0.000 2.552 447 S HA 0.627 5.165 4.470 0.112 0.000 0.314 447 S C -1.359 173.259 174.600 0.031 0.000 1.099 447 S CA -0.815 57.377 58.200 -0.013 0.000 1.070 447 S CB 0.796 64.012 63.200 0.028 0.000 0.998 447 S HN 0.187 nan 8.310 nan 0.000 0.474 448 K N 4.176 124.565 120.400 -0.018 0.000 2.404 448 K HA 0.436 4.823 4.320 0.112 0.000 0.257 448 K C -0.545 176.029 176.600 -0.044 0.000 1.026 448 K CA -0.214 56.102 56.287 0.049 0.000 0.951 448 K CB 0.322 32.864 32.500 0.070 0.000 1.203 448 K HN 0.614 nan 8.250 nan 0.000 0.446 449 F N 0.262 120.273 119.950 0.101 0.000 2.776 449 F HA 0.201 4.786 4.527 0.096 0.000 0.300 449 F C 1.460 177.284 175.800 0.041 0.000 1.116 449 F CA -0.253 57.814 58.000 0.113 0.000 1.375 449 F CB 0.377 39.554 39.000 0.295 0.000 1.109 449 F HN 0.551 nan 8.300 nan 0.000 0.585 450 G N 0.758 109.653 108.800 0.158 0.000 2.527 450 G HA2 0.297 4.324 3.960 0.112 0.000 0.248 450 G HA3 0.297 4.324 3.960 0.112 0.000 0.248 450 G C 1.124 176.103 174.900 0.131 0.000 1.231 450 G CA -0.399 44.743 45.100 0.070 0.000 0.838 450 G HN 0.420 nan 8.290 nan 0.000 0.570 451 I N -0.892 119.745 120.570 0.113 0.000 3.251 451 I HA 0.203 4.440 4.170 0.112 0.000 0.277 451 I C -0.169 176.017 176.117 0.115 0.000 1.268 451 I CA 0.130 61.533 61.300 0.171 0.000 1.449 451 I CB -0.024 38.101 38.000 0.207 0.000 1.083 451 I HN 0.010 nan 8.210 nan 0.000 0.464 452 V N 1.589 121.536 119.914 0.055 0.000 2.448 452 V HA 0.252 4.440 4.120 0.112 0.000 0.295 452 V C -0.675 175.458 176.094 0.065 0.000 1.025 452 V CA -0.735 61.591 62.300 0.044 0.000 0.859 452 V CB 1.280 33.080 31.823 -0.037 0.000 0.988 452 V HN 0.226 nan 8.190 nan 0.000 0.431 453 Y N 5.489 125.789 120.300 -0.001 0.000 2.425 453 Y HA 0.498 5.126 4.550 0.130 0.000 0.331 453 Y C -0.252 175.580 175.900 -0.113 0.000 1.157 453 Y CA -0.142 57.931 58.100 -0.045 0.000 1.372 453 Y CB 1.123 39.605 38.460 0.037 0.000 1.253 453 Y HN 0.377 nan 8.280 nan 0.000 0.536 454 V N 6.949 126.289 119.914 -0.955 0.000 2.409 454 V HA 0.157 4.344 4.120 0.112 0.000 0.291 454 V C -0.581 174.573 176.094 -1.568 0.000 1.020 454 V CA -1.113 60.516 62.300 -1.119 0.000 0.848 454 V CB 1.520 32.683 31.823 -1.101 0.000 0.990 454 V HN 0.760 nan 8.190 nan 0.000 0.430 455 D N 3.687 123.423 120.400 -1.108 0.000 2.336 455 D HA 0.175 4.883 4.640 0.112 0.000 0.249 455 D C 0.428 176.403 176.300 -0.542 0.000 1.213 455 D CA -0.129 53.488 54.000 -0.638 0.000 0.870 455 D CB 0.957 41.667 40.800 -0.150 0.000 1.076 455 D HN 0.389 nan 8.370 nan 0.000 0.483 456 F N 2.694 122.512 119.950 -0.220 0.000 2.802 456 F HA 0.036 4.597 4.527 0.057 0.000 0.300 456 F C 1.925 177.624 175.800 -0.168 0.000 1.168 456 F CA -0.029 57.833 58.000 -0.231 0.000 1.433 456 F CB -0.033 38.776 39.000 -0.317 0.000 1.115 456 F HN 0.342 nan 8.300 nan 0.000 0.582 457 N N -0.623 118.081 118.700 0.007 0.000 2.278 457 N HA -0.071 4.737 4.740 0.112 0.000 0.181 457 N C 2.123 177.620 175.510 -0.023 0.000 1.023 457 N CA 1.976 55.029 53.050 0.006 0.000 0.862 457 N CB -0.593 37.911 38.487 0.029 0.000 1.003 457 N HN 0.273 nan 8.380 nan 0.000 0.431 458 T N -1.602 112.924 114.554 -0.046 0.000 3.037 458 T HA 0.270 4.688 4.350 0.112 0.000 0.251 458 T C 1.118 175.760 174.700 -0.097 0.000 1.079 458 T CA 0.008 62.079 62.100 -0.049 0.000 1.067 458 T CB 0.212 69.069 68.868 -0.017 0.000 0.948 458 T HN 0.168 nan 8.240 nan 0.000 0.496 459 L N -0.220 120.901 121.223 -0.171 0.000 4.884 459 L HA -0.182 4.225 4.340 0.112 0.000 0.430 459 L C -0.026 176.686 176.870 -0.264 0.000 1.087 459 L CA 0.507 55.202 54.840 -0.242 0.000 1.033 459 L CB -2.062 39.909 42.059 -0.146 0.000 2.030 459 L HN 0.461 nan 8.230 nan 0.000 0.762 460 E N 0.509 120.570 120.200 -0.231 0.000 2.392 460 E HA 0.283 4.701 4.350 0.112 0.000 0.264 460 E C 0.347 176.711 176.600 -0.393 0.000 1.024 460 E CA -0.297 55.938 56.400 -0.275 0.000 0.903 460 E CB 0.514 30.089 29.700 -0.208 0.000 0.963 460 E HN 0.069 nan 8.360 nan 0.000 0.432 461 R N 2.023 122.274 120.500 -0.414 0.000 2.368 461 R HA 0.343 4.750 4.340 0.112 0.000 0.302 461 R C -0.660 175.377 176.300 -0.438 0.000 1.002 461 R CA -0.256 55.638 56.100 -0.344 0.000 0.929 461 R CB 0.822 30.985 30.300 -0.228 0.000 1.073 461 R HN 0.501 nan 8.270 nan 0.000 0.464 462 H N 2.683 121.780 119.070 0.045 0.000 2.924 462 H HA 0.260 4.882 4.556 0.110 0.000 0.333 462 H C -2.411 172.987 175.328 0.117 0.000 0.979 462 H CA -2.149 53.976 56.048 0.128 0.000 1.326 462 H CB 1.891 31.793 29.762 0.234 0.000 1.600 462 H HN 0.329 nan 8.280 nan 0.000 0.520 463 P HA 0.016 nan 4.420 nan 0.000 0.265 463 P C 0.134 177.496 177.300 0.104 0.000 1.193 463 P CA 0.187 63.276 63.100 -0.018 0.000 0.765 463 P CB 1.222 32.695 31.700 -0.378 0.000 0.823 464 K N 1.771 122.248 120.400 0.128 0.000 2.127 464 K HA 0.451 4.839 4.320 0.112 0.000 0.240 464 K C 1.554 178.336 176.600 0.303 0.000 1.024 464 K CA -0.552 55.868 56.287 0.223 0.000 0.918 464 K CB 0.353 32.985 32.500 0.220 0.000 1.108 464 K HN 0.273 nan 8.250 nan 0.000 0.485 465 A N 0.834 123.880 122.820 0.376 0.000 1.948 465 A HA -0.219 4.169 4.320 0.112 0.000 0.220 465 A C 2.142 180.022 177.584 0.494 0.000 1.177 465 A CA 2.423 54.772 52.037 0.519 0.000 0.636 465 A CB -1.034 18.231 19.000 0.441 0.000 0.815 465 A HN 0.782 nan 8.150 nan 0.000 0.449 466 S N 0.187 116.089 115.700 0.338 0.000 2.399 466 S HA 0.001 4.538 4.470 0.112 0.000 0.231 466 S C 2.058 176.894 174.600 0.394 0.000 1.022 466 S CA 1.354 59.737 58.200 0.305 0.000 0.983 466 S CB -0.717 62.685 63.200 0.336 0.000 0.803 466 S HN 0.933 nan 8.310 nan 0.000 0.480 467 A N 1.009 124.003 122.820 0.289 0.000 1.877 467 A HA 0.029 4.416 4.320 0.112 0.000 0.216 467 A C 2.019 179.690 177.584 0.145 0.000 1.186 467 A CA 1.347 53.501 52.037 0.195 0.000 0.620 467 A CB -1.185 17.778 19.000 -0.061 0.000 0.822 467 A HN 0.641 nan 8.150 nan 0.000 0.443 468 Y N -2.734 117.764 120.300 0.330 0.000 2.293 468 Y HA -0.220 4.400 4.550 0.117 0.000 0.291 468 Y C 2.225 178.328 175.900 0.338 0.000 1.137 468 Y CA 1.126 59.423 58.100 0.329 0.000 1.202 468 Y CB -0.339 38.348 38.460 0.378 0.000 0.990 468 Y HN 0.607 nan 8.280 nan 0.000 0.537 469 W N 0.065 121.451 121.300 0.143 0.000 2.335 469 W HA -0.278 4.449 4.660 0.111 0.000 0.311 469 W C 1.654 177.939 176.519 -0.390 0.000 1.213 469 W CA 1.835 58.879 57.345 -0.501 0.000 1.274 469 W CB -0.713 28.222 29.460 -0.874 0.000 1.148 469 W HN 0.014 nan 8.180 nan 0.000 0.498 470 F N 0.370 120.355 119.950 0.060 0.000 2.134 470 F HA -0.153 4.443 4.527 0.115 0.000 0.299 470 F C 2.739 178.266 175.800 -0.455 0.000 1.097 470 F CA 2.264 60.110 58.000 -0.257 0.000 1.264 470 F CB -1.148 37.751 39.000 -0.168 0.000 1.001 470 F HN -0.168 nan 8.300 nan 0.000 0.479 471 R N 0.467 120.926 120.500 -0.068 0.000 2.083 471 R HA -0.182 4.225 4.340 0.112 0.000 0.237 471 R C 1.827 178.037 176.300 -0.150 0.000 1.137 471 R CA 2.131 58.168 56.100 -0.106 0.000 0.951 471 R CB -0.410 29.931 30.300 0.069 0.000 0.851 471 R HN 0.148 nan 8.270 nan 0.000 0.434 472 D N 0.125 120.456 120.400 -0.116 0.000 2.097 472 D HA -0.203 4.504 4.640 0.112 0.000 0.195 472 D C 1.829 177.916 176.300 -0.354 0.000 0.989 472 D CA 1.096 55.008 54.000 -0.146 0.000 0.827 472 D CB -0.223 40.588 40.800 0.019 0.000 0.966 472 D HN 0.205 nan 8.370 nan 0.000 0.456 473 M N 0.116 119.326 119.600 -0.650 0.000 2.159 473 M HA -0.081 4.466 4.480 0.112 0.000 0.263 473 M C 1.510 177.467 176.300 -0.573 0.000 1.063 473 M CA 1.148 55.991 55.300 -0.762 0.000 1.110 473 M CB -0.153 31.674 32.600 -1.289 0.000 1.374 473 M HN 0.020 nan 8.290 nan 0.000 0.411 474 L N 0.407 121.294 121.223 -0.560 0.000 2.607 474 L HA 0.066 4.473 4.340 0.112 0.000 0.228 474 L C 0.625 177.175 176.870 -0.534 0.000 1.123 474 L CA -0.280 54.207 54.840 -0.588 0.000 0.890 474 L CB -0.314 41.337 42.059 -0.681 0.000 1.103 474 L HN 0.200 nan 8.230 nan 0.000 0.468 475 K N -0.011 120.173 120.400 -0.360 0.000 2.489 475 K HA 0.070 4.458 4.320 0.112 0.000 0.278 475 K C -0.558 175.903 176.600 -0.231 0.000 1.000 475 K CA -0.088 56.053 56.287 -0.243 0.000 1.012 475 K CB 0.480 32.910 32.500 -0.117 0.000 0.903 475 K HN 0.084 nan 8.250 nan 0.000 0.485 476 H N 0.000 119.035 119.070 -0.058 0.000 2.539 476 H HA 0.000 4.623 4.556 0.111 0.000 0.296 476 H CA 0.000 56.029 56.048 -0.031 0.000 1.023 476 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 476 H HN 0.000 nan 8.280 nan 0.000 0.496