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 3nf3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPFVNKQFNY KDPVNGVDIA YIKIPNXXQM QPVKAFKIHN KIWVIPERDT DATA SEQUENCE FTNPEEGDLX PPPEAKQVPV SYYDSTYLST DNEKDNYLKG VTKLFERIYS DATA SEQUENCE TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DGSYRSEELN DATA SEQUENCE LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DFTFGFEEXX DATA SEQUENCE XXXXXXXXXX GKFATDPAVT LAHELIHAGH RLYGIAINPN RVFKVNXXXX DATA SEQUENCE XXXXXLEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF KDIASTLNKA DATA SEQUENCE KSIVGTXASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK LYKMLTEIYT DATA SEQUENCE EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF NLRNTNLAAN DATA SEQUENCE FNGQNTEINN MNFTKLK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.115 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 P HA 0.154 nan 4.420 nan 0.000 0.252 2 P C 0.582 177.907 177.300 0.042 0.000 1.265 2 P CA 0.652 63.813 63.100 0.103 0.000 0.775 2 P CB -0.050 31.686 31.700 0.059 0.000 1.128 3 F N -2.016 117.747 119.950 -0.311 0.000 2.535 3 F HA -0.303 4.260 4.527 0.059 0.000 0.738 3 F C -0.019 175.717 175.800 -0.106 0.000 0.485 3 F CA 1.593 59.308 58.000 -0.476 0.000 0.751 3 F CB -1.400 36.980 39.000 -1.033 0.000 1.610 3 F HN -0.216 nan 8.300 nan 0.000 0.275 4 V N 4.184 124.057 119.914 -0.068 0.000 2.455 4 V HA 0.151 4.307 4.120 0.059 0.000 0.273 4 V C 0.821 176.860 176.094 -0.091 0.000 1.045 4 V CA 0.214 62.457 62.300 -0.096 0.000 0.976 4 V CB 1.213 33.061 31.823 0.041 0.000 0.993 4 V HN 0.518 nan 8.190 nan 0.000 0.475 5 N N 4.561 123.182 118.700 -0.132 0.000 2.461 5 N HA -0.008 4.767 4.740 0.059 0.000 0.188 5 N C 0.147 175.534 175.510 -0.205 0.000 1.134 5 N CA 0.004 52.959 53.050 -0.158 0.000 0.878 5 N CB 0.216 38.592 38.487 -0.185 0.000 0.972 5 N HN 0.879 nan 8.380 nan 0.000 0.456 6 K N -1.511 118.724 120.400 -0.276 0.000 2.660 6 K HA 0.154 4.509 4.320 0.059 0.000 0.285 6 K C -1.521 174.803 176.600 -0.459 0.000 0.997 6 K CA -0.807 55.227 56.287 -0.422 0.000 0.861 6 K CB 0.596 32.721 32.500 -0.624 0.000 1.469 6 K HN -0.324 nan 8.250 nan 0.000 0.395 7 Q N 2.059 121.666 119.800 -0.322 0.000 2.472 7 Q HA 0.234 4.610 4.340 0.059 0.000 0.227 7 Q C -0.898 174.993 176.000 -0.183 0.000 1.156 7 Q CA 0.078 55.779 55.803 -0.170 0.000 0.924 7 Q CB -0.447 28.242 28.738 -0.081 0.000 1.354 7 Q HN 0.360 nan 8.270 nan 0.000 0.525 8 F N 1.752 121.692 119.950 -0.016 0.000 2.529 8 F HA 0.091 4.653 4.527 0.059 0.000 0.365 8 F C 1.154 176.942 175.800 -0.021 0.000 1.102 8 F CA 0.130 58.135 58.000 0.009 0.000 1.271 8 F CB 0.509 39.509 39.000 -0.000 0.000 1.120 8 F HN 0.215 nan 8.300 nan 0.000 0.579 9 N N 2.044 120.872 118.700 0.214 0.000 2.417 9 N HA 0.046 4.821 4.740 0.059 0.000 0.300 9 N C 0.461 176.102 175.510 0.218 0.000 1.102 9 N CA -0.625 52.519 53.050 0.157 0.000 0.886 9 N CB 1.223 39.785 38.487 0.126 0.000 1.203 9 N HN 0.675 nan 8.380 nan 0.000 0.496 10 Y N 2.036 122.366 120.300 0.050 0.000 2.333 10 Y HA -0.093 4.492 4.550 0.059 0.000 0.290 10 Y C 1.509 177.582 175.900 0.290 0.000 1.144 10 Y CA 1.742 59.924 58.100 0.136 0.000 1.228 10 Y CB 0.237 38.726 38.460 0.048 0.000 0.985 10 Y HN 0.448 nan 8.280 nan 0.000 0.542 11 K N 0.183 120.702 120.400 0.198 0.000 2.444 11 K HA -0.012 4.343 4.320 0.059 0.000 0.193 11 K C -0.176 176.477 176.600 0.089 0.000 1.024 11 K CA 0.128 56.484 56.287 0.115 0.000 1.077 11 K CB -0.013 32.572 32.500 0.141 0.000 0.833 11 K HN 0.177 nan 8.250 nan 0.000 0.517 12 D N 2.726 123.210 120.400 0.140 0.000 2.525 12 D HA -0.005 4.671 4.640 0.059 0.000 0.235 12 D C -2.411 173.930 176.300 0.067 0.000 1.137 12 D CA -1.084 52.993 54.000 0.129 0.000 0.868 12 D CB 0.415 41.349 40.800 0.223 0.000 1.180 12 D HN -0.051 nan 8.370 nan 0.000 0.465 13 P HA -0.016 nan 4.420 nan 0.000 0.268 13 P C -0.244 177.060 177.300 0.007 0.000 1.204 13 P CA -0.434 62.681 63.100 0.025 0.000 0.768 13 P CB 0.484 32.199 31.700 0.025 0.000 0.842 14 V N 0.567 120.481 119.914 -0.000 0.000 2.872 14 V HA 0.164 4.319 4.120 0.059 0.000 0.307 14 V C 0.790 176.888 176.094 0.006 0.000 1.072 14 V CA 0.236 62.527 62.300 -0.014 0.000 1.148 14 V CB 0.323 32.178 31.823 0.054 0.000 0.954 14 V HN 0.711 nan 8.190 nan 0.000 0.490 15 N N 0.967 119.669 118.700 0.004 0.000 2.143 15 N HA 0.330 5.105 4.740 0.059 0.000 0.229 15 N C 1.110 176.632 175.510 0.020 0.000 1.294 15 N CA 0.310 53.367 53.050 0.012 0.000 0.883 15 N CB 0.813 39.306 38.487 0.011 0.000 1.148 15 N HN 1.620 nan 8.380 nan 0.000 0.511 16 G N -0.430 108.389 108.800 0.032 0.000 2.196 16 G HA2 -0.335 3.660 3.960 0.059 0.000 0.268 16 G HA3 -0.335 3.660 3.960 0.059 0.000 0.268 16 G C 0.635 175.579 174.900 0.074 0.000 0.975 16 G CA 1.013 46.143 45.100 0.050 0.000 0.648 16 G HN 0.287 nan 8.290 nan 0.000 0.538 17 V N 0.469 120.419 119.914 0.060 0.000 2.840 17 V HA 0.203 4.359 4.120 0.059 0.000 0.234 17 V C 1.885 178.002 176.094 0.040 0.000 1.159 17 V CA 2.094 64.429 62.300 0.059 0.000 1.194 17 V CB 0.305 32.137 31.823 0.015 0.000 0.971 17 V HN 0.506 nan 8.190 nan 0.000 0.494 18 D N -1.031 119.354 120.400 -0.025 0.000 2.500 18 D HA 0.209 4.884 4.640 0.059 0.000 0.217 18 D C 0.149 176.341 176.300 -0.180 0.000 1.159 18 D CA 0.144 54.038 54.000 -0.177 0.000 0.828 18 D CB 0.312 41.061 40.800 -0.085 0.000 1.039 18 D HN 0.419 nan 8.370 nan 0.000 0.512 19 I N 1.004 121.521 120.570 -0.087 0.000 2.439 19 I HA 0.711 4.916 4.170 0.059 0.000 0.283 19 I C -0.698 175.318 176.117 -0.168 0.000 1.023 19 I CA -0.764 60.376 61.300 -0.267 0.000 1.100 19 I CB 1.838 39.714 38.000 -0.207 0.000 1.238 19 I HN 0.106 nan 8.210 nan 0.000 0.445 20 A N 4.791 127.498 122.820 -0.188 0.000 2.599 20 A HA 0.758 5.114 4.320 0.059 0.000 0.290 20 A C -2.022 175.458 177.584 -0.173 0.000 1.101 20 A CA -0.494 51.507 52.037 -0.060 0.000 0.674 20 A CB 1.122 20.162 19.000 0.067 0.000 1.277 20 A HN 0.460 nan 8.150 nan 0.000 0.419 21 Y N 0.393 120.632 120.300 -0.102 0.000 2.308 21 Y HA 0.616 5.200 4.550 0.058 0.000 0.329 21 Y C 0.668 176.495 175.900 -0.121 0.000 1.111 21 Y CA 0.198 58.237 58.100 -0.101 0.000 1.179 21 Y CB 1.285 39.700 38.460 -0.076 0.000 1.201 21 Y HN 0.698 nan 8.280 nan 0.000 0.483 22 I N 0.391 120.929 120.570 -0.053 0.000 3.174 22 I HA 0.690 4.895 4.170 0.059 0.000 0.313 22 I C -1.603 174.421 176.117 -0.156 0.000 1.155 22 I CA -1.481 59.730 61.300 -0.148 0.000 0.977 22 I CB 2.785 40.606 38.000 -0.299 0.000 1.248 22 I HN 0.466 nan 8.210 nan 0.000 0.453 23 K N 3.018 123.303 120.400 -0.192 0.000 2.259 23 K HA 0.728 5.083 4.320 0.059 0.000 0.249 23 K C -1.364 175.099 176.600 -0.229 0.000 0.942 23 K CA -0.737 55.415 56.287 -0.225 0.000 0.816 23 K CB 2.477 34.848 32.500 -0.215 0.000 1.155 23 K HN 0.638 nan 8.250 nan 0.000 0.428 24 I N 1.608 122.039 120.570 -0.231 0.000 2.359 24 I HA 0.220 4.425 4.170 0.059 0.000 0.284 24 I C -2.339 173.644 176.117 -0.224 0.000 1.018 24 I CA -2.653 58.562 61.300 -0.141 0.000 1.173 24 I CB 1.125 39.138 38.000 0.023 0.000 1.326 24 I HN 0.379 nan 8.210 nan 0.000 0.462 25 P HA -0.178 nan 4.420 nan 0.000 0.246 25 P C -0.883 176.193 177.300 -0.374 0.000 1.092 25 P CA 0.913 63.713 63.100 -0.499 0.000 0.795 25 P CB -0.087 31.096 31.700 -0.862 0.000 0.700 30 M N -0.549 119.059 119.600 0.013 0.000 2.535 30 M HA 0.669 5.184 4.480 0.059 0.000 0.314 30 M C -0.683 175.624 176.300 0.012 0.000 1.153 30 M CA -0.978 54.352 55.300 0.050 0.000 0.924 30 M CB 2.085 34.706 32.600 0.036 0.000 1.710 30 M HN 0.569 nan 8.290 nan 0.000 0.451 31 Q N 0.573 120.405 119.800 0.053 0.000 2.373 31 Q HA 0.555 4.930 4.340 0.059 0.000 0.255 31 Q C -2.643 173.372 176.000 0.024 0.000 0.980 31 Q CA -1.625 54.202 55.803 0.040 0.000 0.882 31 Q CB -0.094 28.686 28.738 0.070 0.000 1.249 31 Q HN 0.413 nan 8.270 nan 0.000 0.438 32 P HA 0.022 nan 4.420 nan 0.000 0.270 32 P C -0.945 176.472 177.300 0.194 0.000 1.223 32 P CA -0.332 62.814 63.100 0.077 0.000 0.785 32 P CB 0.757 32.535 31.700 0.130 0.000 0.923 33 V N -1.570 118.401 119.914 0.096 0.000 3.001 33 V HA 0.534 4.689 4.120 0.059 0.000 0.314 33 V C -0.321 175.594 176.094 -0.299 0.000 1.099 33 V CA -1.313 61.011 62.300 0.040 0.000 0.989 33 V CB 1.992 33.825 31.823 0.017 0.000 1.040 33 V HN 0.322 nan 8.190 nan 0.000 0.434 34 K N 1.831 121.896 120.400 -0.558 0.000 2.349 34 K HA 0.705 5.061 4.320 0.059 0.000 0.288 34 K C -0.124 176.301 176.600 -0.292 0.000 1.058 34 K CA 0.309 56.080 56.287 -0.860 0.000 0.953 34 K CB 0.820 32.800 32.500 -0.867 0.000 0.997 34 K HN 1.185 nan 8.250 nan 0.000 0.477 35 A N 3.847 126.456 122.820 -0.352 0.000 2.387 35 A HA 0.798 5.153 4.320 0.059 0.000 0.303 35 A C -1.536 175.912 177.584 -0.226 0.000 1.145 35 A CA -0.754 51.293 52.037 0.017 0.000 0.801 35 A CB 0.757 19.842 19.000 0.141 0.000 1.342 35 A HN 0.593 nan 8.150 nan 0.000 0.440 36 F N 0.189 120.172 119.950 0.054 0.000 2.579 36 F HA 0.418 4.980 4.527 0.059 0.000 0.325 36 F C 0.117 175.486 175.800 -0.719 0.000 1.162 36 F CA -0.506 57.226 58.000 -0.447 0.000 0.946 36 F CB 2.259 40.833 39.000 -0.710 0.000 1.211 36 F HN 0.556 nan 8.300 nan 0.000 0.447 37 K N 4.759 124.483 120.400 -1.126 0.000 2.292 37 K HA 0.351 4.707 4.320 0.059 0.000 0.290 37 K C 0.943 177.121 176.600 -0.704 0.000 1.083 37 K CA -0.143 55.310 56.287 -1.390 0.000 0.918 37 K CB 0.334 31.729 32.500 -1.842 0.000 1.089 37 K HN 0.855 nan 8.250 nan 0.000 0.473 38 I N 0.307 120.557 120.570 -0.533 0.000 3.728 38 I HA 0.225 4.430 4.170 0.059 0.000 0.307 38 I C -0.051 175.902 176.117 -0.272 0.000 1.276 38 I CA -0.119 61.026 61.300 -0.258 0.000 1.285 38 I CB -0.049 37.775 38.000 -0.293 0.000 1.038 38 I HN 0.597 nan 8.210 nan 0.000 0.445 39 H N 0.291 119.058 119.070 -0.504 0.000 3.043 39 H HA 0.287 4.878 4.556 0.059 0.000 0.317 39 H C -0.787 174.299 175.328 -0.404 0.000 1.321 39 H CA -0.789 54.936 56.048 -0.538 0.000 1.243 39 H CB 0.798 30.047 29.762 -0.855 0.000 1.924 39 H HN 0.090 nan 8.280 nan 0.000 0.527 40 N N 3.096 121.456 118.700 -0.566 0.000 2.217 40 N HA -0.039 4.737 4.740 0.059 0.000 0.268 40 N C -0.142 175.371 175.510 0.004 0.000 1.290 40 N CA 1.361 54.268 53.050 -0.239 0.000 0.831 40 N CB 0.257 38.595 38.487 -0.249 0.000 1.057 40 N HN 0.658 nan 8.380 nan 0.000 0.481 41 K N 0.793 121.213 120.400 0.034 0.000 3.584 41 K HA -0.204 4.152 4.320 0.059 0.000 0.300 41 K C -0.494 176.202 176.600 0.161 0.000 1.285 41 K CA 1.024 57.394 56.287 0.138 0.000 1.008 41 K CB -1.922 30.653 32.500 0.124 0.000 1.271 41 K HN 0.617 nan 8.250 nan 0.000 0.447 42 I N 0.486 121.071 120.570 0.023 0.000 2.410 42 I HA 0.320 4.525 4.170 0.059 0.000 0.286 42 I C -0.333 175.694 176.117 -0.151 0.000 1.009 42 I CA -0.690 60.607 61.300 -0.004 0.000 1.111 42 I CB 0.871 38.817 38.000 -0.090 0.000 1.262 42 I HN -0.067 nan 8.210 nan 0.000 0.443 43 W N 5.191 126.439 121.300 -0.087 0.000 2.706 43 W HA 0.666 5.360 4.660 0.058 0.000 0.346 43 W C -0.800 175.700 176.519 -0.032 0.000 1.071 43 W CA -0.722 56.574 57.345 -0.081 0.000 1.206 43 W CB 1.699 31.115 29.460 -0.074 0.000 1.413 43 W HN -0.023 nan 8.180 nan 0.000 0.542 44 V N 4.221 124.284 119.914 0.248 0.000 2.444 44 V HA 0.421 4.576 4.120 0.059 0.000 0.294 44 V C -0.378 175.919 176.094 0.338 0.000 1.022 44 V CA -0.931 61.522 62.300 0.255 0.000 0.850 44 V CB 1.263 33.182 31.823 0.160 0.000 0.992 44 V HN 0.356 nan 8.190 nan 0.000 0.426 45 I N 6.631 127.383 120.570 0.303 0.000 2.371 45 I HA 0.327 4.533 4.170 0.059 0.000 0.282 45 I C -2.273 173.941 176.117 0.161 0.000 1.031 45 I CA -1.851 59.605 61.300 0.259 0.000 1.180 45 I CB 1.965 40.092 38.000 0.212 0.000 1.336 45 I HN 0.420 nan 8.210 nan 0.000 0.467 46 P HA 0.122 nan 4.420 nan 0.000 0.232 46 P C -0.571 176.555 177.300 -0.291 0.000 1.738 46 P CA 0.417 63.375 63.100 -0.237 0.000 0.948 46 P CB -0.025 31.639 31.700 -0.060 0.000 1.943 47 E N 0.770 120.856 120.200 -0.191 0.000 2.367 47 E HA 0.329 4.715 4.350 0.059 0.000 0.273 47 E C -0.069 176.483 176.600 -0.080 0.000 0.903 47 E CA -1.003 55.347 56.400 -0.083 0.000 0.764 47 E CB 1.836 31.628 29.700 0.153 0.000 1.252 47 E HN 0.049 nan 8.360 nan 0.000 0.446 48 R N 1.420 121.864 120.500 -0.094 0.000 2.522 48 R HA 0.037 4.412 4.340 0.059 0.000 0.284 48 R C -0.052 176.191 176.300 -0.095 0.000 1.032 48 R CA -0.131 55.928 56.100 -0.068 0.000 1.049 48 R CB -0.058 30.200 30.300 -0.070 0.000 0.956 48 R HN 0.421 nan 8.270 nan 0.000 0.422 49 D N 2.195 122.573 120.400 -0.036 0.000 2.416 49 D HA -0.007 4.668 4.640 0.059 0.000 0.240 49 D C 0.188 176.326 176.300 -0.270 0.000 1.250 49 D CA 0.052 54.015 54.000 -0.061 0.000 0.967 49 D CB 0.293 41.153 40.800 0.101 0.000 1.059 49 D HN 0.494 nan 8.370 nan 0.000 0.512 50 T N 0.455 114.558 114.554 -0.750 0.000 3.248 50 T HA 0.226 4.611 4.350 0.059 0.000 0.271 50 T C 0.758 175.080 174.700 -0.630 0.000 1.005 50 T CA -0.427 61.303 62.100 -0.616 0.000 0.902 50 T CB -0.491 68.062 68.868 -0.526 0.000 1.102 50 T HN 0.179 nan 8.240 nan 0.000 0.548 51 F N 0.494 120.466 119.950 0.038 0.000 2.423 51 F HA 0.268 4.831 4.527 0.060 0.000 0.269 51 F C 2.446 178.266 175.800 0.035 0.000 0.880 51 F CA -0.266 57.760 58.000 0.044 0.000 1.134 51 F CB -0.847 38.191 39.000 0.063 0.000 1.143 51 F HN -0.021 nan 8.300 nan 0.000 0.802 52 T N 0.551 115.240 114.554 0.225 0.000 2.896 52 T HA -0.183 4.202 4.350 0.059 0.000 0.270 52 T C 0.452 175.091 174.700 -0.101 0.000 1.104 52 T CA 1.383 63.460 62.100 -0.038 0.000 1.115 52 T CB -0.646 68.075 68.868 -0.246 0.000 0.843 52 T HN -0.009 nan 8.240 nan 0.000 0.523 53 N N -0.173 118.517 118.700 -0.017 0.000 2.352 53 N HA 0.277 5.052 4.740 0.059 0.000 0.291 53 N C -2.441 173.076 175.510 0.011 0.000 1.040 53 N CA -2.222 50.815 53.050 -0.021 0.000 0.864 53 N CB 2.385 40.853 38.487 -0.032 0.000 1.440 53 N HN -0.209 nan 8.380 nan 0.000 0.483 54 P HA -0.004 nan 4.420 nan 0.000 0.216 54 P C 0.163 177.469 177.300 0.010 0.000 1.153 54 P CA 1.180 64.295 63.100 0.025 0.000 0.844 54 P CB 0.399 32.116 31.700 0.029 0.000 0.787 55 E N -0.304 119.899 120.200 0.006 0.000 2.512 55 E HA -0.040 4.345 4.350 0.059 0.000 0.195 55 E C 0.086 176.686 176.600 0.000 0.000 1.083 55 E CA 0.449 56.851 56.400 0.003 0.000 0.873 55 E CB -0.252 29.450 29.700 0.004 0.000 0.897 55 E HN 0.444 nan 8.360 nan 0.000 0.514 56 E N -0.037 120.159 120.200 -0.006 0.000 3.666 56 E HA 0.175 4.561 4.350 0.059 0.000 0.230 56 E C -0.207 176.369 176.600 -0.041 0.000 1.235 56 E CA -0.286 56.105 56.400 -0.014 0.000 1.096 56 E CB 1.196 30.891 29.700 -0.009 0.000 1.287 56 E HN 0.161 nan 8.360 nan 0.000 0.406 57 G N 1.573 110.349 108.800 -0.039 0.000 4.144 57 G HA2 0.203 4.198 3.960 0.059 0.000 0.297 57 G HA3 0.203 4.198 3.960 0.059 0.000 0.297 57 G C -0.391 174.474 174.900 -0.058 0.000 1.090 57 G CA -0.215 44.845 45.100 -0.066 0.000 0.870 57 G HN 0.193 nan 8.290 nan 0.000 0.532 58 D N -0.875 119.499 120.400 -0.043 0.000 2.579 58 D HA 0.718 5.393 4.640 0.059 0.000 0.257 58 D C -0.868 175.426 176.300 -0.010 0.000 1.176 58 D CA -0.527 53.457 54.000 -0.027 0.000 0.914 58 D CB 2.087 42.878 40.800 -0.016 0.000 1.431 58 D HN -0.071 nan 8.370 nan 0.000 0.454 62 P HA 0.252 nan 4.420 nan 0.000 0.274 62 P C -1.927 175.252 177.300 -0.201 0.000 1.237 62 P CA -0.999 61.980 63.100 -0.201 0.000 0.793 62 P CB 0.311 31.941 31.700 -0.117 0.000 0.977 63 P HA -0.164 nan 4.420 nan 0.000 0.216 63 P C 0.684 177.926 177.300 -0.096 0.000 1.157 63 P CA 1.629 64.667 63.100 -0.102 0.000 0.880 63 P CB 0.111 31.770 31.700 -0.069 0.000 0.791 64 E N -1.184 118.967 120.200 -0.082 0.000 2.437 64 E HA 0.308 4.693 4.350 0.059 0.000 0.195 64 E C 0.435 177.000 176.600 -0.058 0.000 1.029 64 E CA -0.372 55.992 56.400 -0.059 0.000 0.948 64 E CB -0.341 29.337 29.700 -0.036 0.000 1.082 64 E HN 0.133 nan 8.360 nan 0.000 0.456 65 A N 1.480 124.235 122.820 -0.108 0.000 2.555 65 A HA -0.005 4.350 4.320 0.059 0.000 0.233 65 A C 0.586 178.164 177.584 -0.009 0.000 1.060 65 A CA 0.271 52.253 52.037 -0.091 0.000 0.759 65 A CB 0.307 19.099 19.000 -0.345 0.000 0.995 65 A HN 0.051 nan 8.150 nan 0.000 0.506 66 K N 1.025 121.466 120.400 0.069 0.000 2.120 66 K HA 0.284 4.639 4.320 0.059 0.000 0.245 66 K C 0.139 176.792 176.600 0.090 0.000 1.024 66 K CA -0.475 55.850 56.287 0.063 0.000 0.906 66 K CB 0.297 32.835 32.500 0.064 0.000 1.051 66 K HN 0.722 nan 8.250 nan 0.000 0.491 67 Q N 0.312 120.146 119.800 0.057 0.000 2.194 67 Q HA 0.272 4.647 4.340 0.059 0.000 0.245 67 Q C -0.253 175.788 176.000 0.068 0.000 0.993 67 Q CA -0.834 55.007 55.803 0.063 0.000 0.930 67 Q CB 1.290 30.044 28.738 0.026 0.000 1.238 67 Q HN 0.277 nan 8.270 nan 0.000 0.486 68 V N 3.482 123.442 119.914 0.077 0.000 2.788 68 V HA -0.028 4.128 4.120 0.059 0.000 0.307 68 V C -1.460 174.640 176.094 0.009 0.000 1.069 68 V CA -0.094 62.235 62.300 0.049 0.000 1.173 68 V CB 0.169 32.013 31.823 0.034 0.000 0.925 68 V HN 0.718 nan 8.190 nan 0.000 0.492 69 P HA 0.203 nan 4.420 nan 0.000 0.266 69 P C 0.786 178.112 177.300 0.043 0.000 1.561 69 P CA 0.020 63.135 63.100 0.026 0.000 1.089 69 P CB 0.772 32.488 31.700 0.028 0.000 1.534 70 V N -0.730 119.202 119.914 0.030 0.000 2.302 70 V HA -0.011 4.144 4.120 0.059 0.000 0.243 70 V C 1.221 177.314 176.094 -0.002 0.000 1.036 70 V CA 1.545 63.852 62.300 0.011 0.000 1.020 70 V CB -0.401 31.438 31.823 0.028 0.000 0.657 70 V HN 0.180 nan 8.190 nan 0.000 0.453 71 S N -1.973 113.747 115.700 0.034 0.000 2.638 71 S HA 0.750 5.256 4.470 0.059 0.000 0.302 71 S C -1.501 173.127 174.600 0.045 0.000 1.096 71 S CA -0.303 57.895 58.200 -0.004 0.000 0.953 71 S CB 2.378 65.641 63.200 0.104 0.000 1.107 71 S HN 0.340 nan 8.310 nan 0.000 0.503 72 Y N 0.678 120.779 120.300 -0.331 0.000 2.480 72 Y HA 0.565 5.150 4.550 0.059 0.000 0.329 72 Y C -2.415 173.189 175.900 -0.494 0.000 1.127 72 Y CA -0.815 57.127 58.100 -0.263 0.000 1.037 72 Y CB 0.812 39.099 38.460 -0.288 0.000 1.320 72 Y HN 0.686 nan 8.280 nan 0.000 0.446 73 Y N 3.785 123.563 120.300 -0.871 0.000 2.485 73 Y HA 0.580 5.166 4.550 0.059 0.000 0.345 73 Y C -0.797 174.664 175.900 -0.733 0.000 0.998 73 Y CA -1.003 56.735 58.100 -0.602 0.000 1.059 73 Y CB 2.131 40.403 38.460 -0.312 0.000 1.234 73 Y HN 0.577 nan 8.280 nan 0.000 0.461 74 D N 0.141 120.405 120.400 -0.226 0.000 2.329 74 D HA 0.013 4.689 4.640 0.059 0.000 0.217 74 D C 0.092 176.421 176.300 0.048 0.000 1.317 74 D CA -0.019 53.927 54.000 -0.089 0.000 0.928 74 D CB 0.277 41.056 40.800 -0.035 0.000 1.544 74 D HN 0.453 nan 8.370 nan 0.000 0.499 75 S N 0.830 116.556 115.700 0.043 0.000 2.537 75 S HA -0.122 4.384 4.470 0.059 0.000 0.240 75 S C 1.628 176.267 174.600 0.065 0.000 0.981 75 S CA 1.353 59.584 58.200 0.053 0.000 0.948 75 S CB 0.037 63.255 63.200 0.029 0.000 0.759 75 S HN 0.371 nan 8.310 nan 0.000 0.531 76 T N 0.439 115.048 114.554 0.091 0.000 3.043 76 T HA 0.125 4.510 4.350 0.059 0.000 0.263 76 T C 0.126 174.904 174.700 0.129 0.000 1.094 76 T CA -0.199 61.956 62.100 0.092 0.000 1.127 76 T CB -0.452 68.474 68.868 0.095 0.000 0.905 76 T HN 0.601 nan 8.240 nan 0.000 0.490 77 Y N 1.947 122.288 120.300 0.069 0.000 2.526 77 Y HA 0.286 4.871 4.550 0.059 0.000 0.330 77 Y C 0.595 176.529 175.900 0.055 0.000 1.156 77 Y CA -0.967 57.198 58.100 0.108 0.000 1.419 77 Y CB -0.027 38.551 38.460 0.197 0.000 1.250 77 Y HN 0.172 nan 8.280 nan 0.000 0.540 78 L N 4.590 125.379 121.223 -0.723 0.000 3.598 78 L HA -0.302 4.073 4.340 0.059 0.000 0.422 78 L C 0.668 177.353 176.870 -0.308 0.000 1.262 78 L CA 0.984 55.435 54.840 -0.648 0.000 0.889 78 L CB -1.639 39.932 42.059 -0.815 0.000 1.857 78 L HN 0.837 nan 8.230 nan 0.000 0.858 79 S N -3.816 111.776 115.700 -0.180 0.000 2.578 79 S HA 0.173 4.678 4.470 0.059 0.000 0.228 79 S C 0.653 175.209 174.600 -0.072 0.000 1.022 79 S CA 0.313 58.455 58.200 -0.096 0.000 0.967 79 S CB 0.761 63.938 63.200 -0.039 0.000 0.914 79 S HN 0.527 nan 8.310 nan 0.000 0.515 80 T N -0.870 113.628 114.554 -0.093 0.000 2.950 80 T HA 0.533 4.919 4.350 0.059 0.000 0.288 80 T C -0.087 174.541 174.700 -0.120 0.000 1.035 80 T CA -0.543 61.519 62.100 -0.063 0.000 1.028 80 T CB 1.374 70.225 68.868 -0.029 0.000 1.109 80 T HN -0.205 nan 8.240 nan 0.000 0.514 81 D N 0.292 120.656 120.400 -0.060 0.000 2.178 81 D HA -0.057 4.619 4.640 0.059 0.000 0.202 81 D C 1.828 178.079 176.300 -0.081 0.000 0.974 81 D CA 1.055 55.009 54.000 -0.077 0.000 0.841 81 D CB -0.258 40.625 40.800 0.139 0.000 0.953 81 D HN 0.645 nan 8.370 nan 0.000 0.478 82 N N 0.515 119.196 118.700 -0.031 0.000 2.120 82 N HA -0.135 4.641 4.740 0.059 0.000 0.188 82 N C 1.577 177.057 175.510 -0.050 0.000 1.024 82 N CA 0.721 53.761 53.050 -0.017 0.000 0.852 82 N CB 0.055 38.544 38.487 0.003 0.000 1.003 82 N HN 0.289 nan 8.380 nan 0.000 0.424 83 E N 1.115 121.264 120.200 -0.086 0.000 2.072 83 E HA -0.136 4.249 4.350 0.059 0.000 0.191 83 E C 1.778 178.294 176.600 -0.141 0.000 0.985 83 E CA 0.965 57.306 56.400 -0.098 0.000 0.801 83 E CB 0.109 29.720 29.700 -0.148 0.000 0.750 83 E HN 0.315 nan 8.360 nan 0.000 0.452 84 K N 0.656 120.883 120.400 -0.288 0.000 2.057 84 K HA -0.181 4.174 4.320 0.059 0.000 0.207 84 K C 1.925 178.384 176.600 -0.235 0.000 1.049 84 K CA 1.557 57.592 56.287 -0.421 0.000 0.931 84 K CB -0.138 31.767 32.500 -0.992 0.000 0.714 84 K HN 0.067 nan 8.250 nan 0.000 0.440 85 D N 0.813 121.117 120.400 -0.160 0.000 2.117 85 D HA -0.186 4.490 4.640 0.059 0.000 0.197 85 D C 1.817 178.120 176.300 0.005 0.000 0.987 85 D CA 1.279 55.284 54.000 0.009 0.000 0.829 85 D CB -0.013 40.829 40.800 0.070 0.000 0.961 85 D HN 0.056 nan 8.370 nan 0.000 0.460 86 N N -1.356 117.344 118.700 0.000 0.000 2.142 86 N HA -0.209 4.566 4.740 0.059 0.000 0.186 86 N C 1.598 177.123 175.510 0.024 0.000 1.023 86 N CA 1.113 54.167 53.050 0.006 0.000 0.852 86 N CB -0.393 38.096 38.487 0.004 0.000 0.998 86 N HN 0.348 nan 8.380 nan 0.000 0.424 87 Y N 0.394 120.650 120.300 -0.073 0.000 2.128 87 Y HA -0.212 4.373 4.550 0.058 0.000 0.284 87 Y C 2.127 178.007 175.900 -0.032 0.000 1.154 87 Y CA 1.545 59.620 58.100 -0.041 0.000 1.149 87 Y CB -0.503 37.917 38.460 -0.067 0.000 0.976 87 Y HN 0.169 nan 8.280 nan 0.000 0.505 88 L N 1.089 122.405 121.223 0.154 0.000 2.012 88 L HA -0.210 4.166 4.340 0.059 0.000 0.210 88 L C 2.101 178.948 176.870 -0.037 0.000 1.073 88 L CA 2.059 56.913 54.840 0.023 0.000 0.748 88 L CB -0.740 41.228 42.059 -0.152 0.000 0.891 88 L HN 0.147 nan 8.230 nan 0.000 0.431 89 K N -0.693 119.690 120.400 -0.028 0.000 2.211 89 K HA -0.020 4.336 4.320 0.059 0.000 0.203 89 K C 1.979 178.553 176.600 -0.043 0.000 1.050 89 K CA 0.903 57.180 56.287 -0.016 0.000 0.945 89 K CB -0.534 31.962 32.500 -0.006 0.000 0.732 89 K HN 0.568 nan 8.250 nan 0.000 0.451 90 G N 0.912 109.654 108.800 -0.097 0.000 2.414 90 G HA2 -0.197 3.799 3.960 0.059 0.000 0.215 90 G HA3 -0.197 3.799 3.960 0.059 0.000 0.215 90 G C 1.560 176.389 174.900 -0.118 0.000 1.188 90 G CA 0.524 45.532 45.100 -0.154 0.000 0.783 90 G HN 0.068 nan 8.290 nan 0.000 0.537 91 V N 1.036 120.878 119.914 -0.121 0.000 2.332 91 V HA -0.213 3.943 4.120 0.059 0.000 0.248 91 V C 3.160 179.373 176.094 0.198 0.000 1.055 91 V CA 2.402 64.717 62.300 0.025 0.000 1.038 91 V CB -0.992 30.840 31.823 0.016 0.000 0.651 91 V HN 0.384 nan 8.190 nan 0.000 0.450 92 T N -0.627 114.006 114.554 0.132 0.000 2.635 92 T HA -0.299 4.086 4.350 0.059 0.000 0.267 92 T C 1.988 176.785 174.700 0.162 0.000 1.040 92 T CA 2.086 64.285 62.100 0.164 0.000 1.156 92 T CB -0.255 68.671 68.868 0.097 0.000 0.863 92 T HN 0.425 nan 8.240 nan 0.000 0.430 93 K N 0.398 120.840 120.400 0.069 0.000 2.074 93 K HA -0.054 4.301 4.320 0.059 0.000 0.209 93 K C 2.191 178.815 176.600 0.039 0.000 1.048 93 K CA 1.201 57.514 56.287 0.043 0.000 0.926 93 K CB -0.281 32.216 32.500 -0.005 0.000 0.713 93 K HN 0.297 nan 8.250 nan 0.000 0.444 94 L N -0.473 120.744 121.223 -0.010 0.000 2.093 94 L HA -0.128 4.247 4.340 0.059 0.000 0.208 94 L C 2.154 178.942 176.870 -0.135 0.000 1.085 94 L CA 0.886 55.664 54.840 -0.103 0.000 0.755 94 L CB -0.377 41.563 42.059 -0.198 0.000 0.904 94 L HN 0.129 nan 8.230 nan 0.000 0.435 95 F N 0.542 120.436 119.950 -0.093 0.000 2.134 95 F HA -0.204 4.358 4.527 0.059 0.000 0.299 95 F C 2.714 178.438 175.800 -0.128 0.000 1.097 95 F CA 1.331 59.256 58.000 -0.125 0.000 1.264 95 F CB -0.184 38.823 39.000 0.013 0.000 1.001 95 F HN 0.049 nan 8.300 nan 0.000 0.479 96 E N -0.078 120.219 120.200 0.161 0.000 2.110 96 E HA -0.219 4.166 4.350 0.059 0.000 0.193 96 E C 2.247 178.869 176.600 0.036 0.000 0.988 96 E CA 0.928 57.393 56.400 0.108 0.000 0.804 96 E CB -0.493 29.256 29.700 0.082 0.000 0.745 96 E HN 0.384 nan 8.360 nan 0.000 0.458 97 R N 0.731 121.227 120.500 -0.007 0.000 2.081 97 R HA -0.066 4.310 4.340 0.059 0.000 0.235 97 R C 2.423 178.803 176.300 0.135 0.000 1.131 97 R CA 1.028 57.116 56.100 -0.020 0.000 0.960 97 R CB -0.226 30.037 30.300 -0.061 0.000 0.856 97 R HN 0.097 nan 8.270 nan 0.000 0.436 98 I N -0.405 120.215 120.570 0.083 0.000 2.202 98 I HA -0.261 3.945 4.170 0.059 0.000 0.242 98 I C 2.019 178.162 176.117 0.043 0.000 1.091 98 I CA 1.122 62.501 61.300 0.130 0.000 1.368 98 I CB -0.333 37.577 38.000 -0.150 0.000 1.058 98 I HN 0.230 nan 8.210 nan 0.000 0.410 99 Y N 1.627 121.816 120.300 -0.186 0.000 2.333 99 Y HA -0.264 4.321 4.550 0.059 0.000 0.290 99 Y C 2.778 178.629 175.900 -0.083 0.000 1.144 99 Y CA 1.419 59.379 58.100 -0.233 0.000 1.228 99 Y CB -0.238 37.992 38.460 -0.383 0.000 0.985 99 Y HN 0.241 nan 8.280 nan 0.000 0.542 100 S N -0.918 114.790 115.700 0.014 0.000 2.547 100 S HA -0.054 4.452 4.470 0.059 0.000 0.235 100 S C 0.886 175.484 174.600 -0.003 0.000 0.980 100 S CA 0.392 58.593 58.200 0.003 0.000 0.941 100 S CB -1.321 61.867 63.200 -0.020 0.000 0.763 100 S HN 0.461 nan 8.310 nan 0.000 0.532 101 T N -1.148 113.379 114.554 -0.045 0.000 2.902 101 T HA 0.432 4.818 4.350 0.059 0.000 0.283 101 T C 0.195 174.758 174.700 -0.227 0.000 1.009 101 T CA -0.690 61.366 62.100 -0.074 0.000 1.051 101 T CB 1.367 70.146 68.868 -0.149 0.000 0.999 101 T HN -0.115 nan 8.240 nan 0.000 0.474 102 D N 0.612 120.907 120.400 -0.175 0.000 2.123 102 D HA -0.091 4.585 4.640 0.059 0.000 0.196 102 D C 1.885 177.924 176.300 -0.435 0.000 0.992 102 D CA 0.831 54.697 54.000 -0.224 0.000 0.833 102 D CB -0.217 40.565 40.800 -0.029 0.000 0.954 102 D HN 0.439 nan 8.370 nan 0.000 0.455 103 L N 0.791 121.461 121.223 -0.922 0.000 1.994 103 L HA -0.032 4.344 4.340 0.059 0.000 0.208 103 L C 2.252 178.774 176.870 -0.580 0.000 1.071 103 L CA 2.197 56.415 54.840 -1.036 0.000 0.745 103 L CB -0.971 39.883 42.059 -2.009 0.000 0.892 103 L HN 0.078 nan 8.230 nan 0.000 0.431 104 G N -1.172 107.409 108.800 -0.365 0.000 2.418 104 G HA2 -0.311 3.685 3.960 0.059 0.000 0.217 104 G HA3 -0.311 3.685 3.960 0.059 0.000 0.217 104 G C 1.785 176.570 174.900 -0.190 0.000 1.158 104 G CA 0.760 45.843 45.100 -0.030 0.000 0.771 104 G HN 0.397 nan 8.290 nan 0.000 0.545 105 R N -0.362 119.951 120.500 -0.312 0.000 2.103 105 R HA -0.081 4.295 4.340 0.059 0.000 0.242 105 R C 2.619 178.827 176.300 -0.154 0.000 1.142 105 R CA 1.848 57.722 56.100 -0.377 0.000 0.960 105 R CB -0.271 29.714 30.300 -0.526 0.000 0.858 105 R HN 0.402 nan 8.270 nan 0.000 0.439 106 M N -0.080 119.429 119.600 -0.153 0.000 2.077 106 M HA -0.147 4.369 4.480 0.059 0.000 0.261 106 M C 2.269 178.482 176.300 -0.145 0.000 1.070 106 M CA 1.125 56.398 55.300 -0.045 0.000 1.125 106 M CB -0.372 32.270 32.600 0.069 0.000 1.339 106 M HN 0.211 nan 8.290 nan 0.000 0.409 107 L N 0.948 121.869 121.223 -0.504 0.000 2.013 107 L HA -0.196 4.179 4.340 0.059 0.000 0.212 107 L C 2.092 178.757 176.870 -0.341 0.000 1.073 107 L CA 1.923 56.223 54.840 -0.899 0.000 0.753 107 L CB -0.668 40.901 42.059 -0.818 0.000 0.890 107 L HN 0.266 nan 8.230 nan 0.000 0.432 108 L N -1.234 119.879 121.223 -0.183 0.000 2.131 108 L HA -0.190 4.185 4.340 0.059 0.000 0.210 108 L C 2.296 179.213 176.870 0.078 0.000 1.092 108 L CA 1.606 56.420 54.840 -0.042 0.000 0.759 108 L CB -0.801 41.192 42.059 -0.111 0.000 0.903 108 L HN 0.330 nan 8.230 nan 0.000 0.435 109 T N -1.359 113.244 114.554 0.083 0.000 2.812 109 T HA -0.121 4.265 4.350 0.059 0.000 0.264 109 T C 2.110 176.885 174.700 0.125 0.000 1.042 109 T CA 1.462 63.644 62.100 0.135 0.000 1.140 109 T CB -0.007 68.939 68.868 0.129 0.000 0.870 109 T HN 0.258 nan 8.240 nan 0.000 0.445 110 S N 1.146 116.906 115.700 0.100 0.000 2.399 110 S HA 0.026 4.531 4.470 0.059 0.000 0.231 110 S C 1.999 176.756 174.600 0.261 0.000 1.022 110 S CA 0.780 59.088 58.200 0.180 0.000 0.983 110 S CB -0.361 62.921 63.200 0.135 0.000 0.803 110 S HN 0.411 nan 8.310 nan 0.000 0.480 111 I N 0.848 121.507 120.570 0.150 0.000 2.202 111 I HA -0.116 4.089 4.170 0.059 0.000 0.242 111 I C 2.136 178.333 176.117 0.133 0.000 1.091 111 I CA 0.853 62.243 61.300 0.151 0.000 1.368 111 I CB -0.342 37.712 38.000 0.090 0.000 1.058 111 I HN 0.142 nan 8.210 nan 0.000 0.410 112 V N 0.915 120.909 119.914 0.134 0.000 2.407 112 V HA -0.253 3.902 4.120 0.059 0.000 0.248 112 V C 2.416 178.561 176.094 0.085 0.000 1.055 112 V CA 1.791 64.169 62.300 0.129 0.000 1.049 112 V CB -0.754 31.175 31.823 0.176 0.000 0.662 112 V HN 0.383 nan 8.190 nan 0.000 0.455 113 R N 0.295 120.848 120.500 0.089 0.000 2.235 113 R HA 0.020 4.395 4.340 0.059 0.000 0.213 113 R C 1.783 178.045 176.300 -0.064 0.000 1.059 113 R CA 0.821 56.940 56.100 0.033 0.000 0.997 113 R CB -0.365 29.986 30.300 0.084 0.000 0.884 113 R HN 0.529 nan 8.270 nan 0.000 0.462 114 G N 1.612 110.366 108.800 -0.076 0.000 3.471 114 G HA2 0.118 4.114 3.960 0.059 0.000 0.254 114 G HA3 0.118 4.114 3.960 0.059 0.000 0.254 114 G C 0.223 174.976 174.900 -0.245 0.000 1.199 114 G CA -0.392 44.450 45.100 -0.430 0.000 1.683 114 G HN 0.122 nan 8.290 nan 0.000 0.625 115 I N 1.213 121.714 120.570 -0.115 0.000 2.741 115 I HA 0.025 4.230 4.170 0.059 0.000 0.288 115 I C -1.802 174.437 176.117 0.203 0.000 1.192 115 I CA -1.372 59.959 61.300 0.051 0.000 1.426 115 I CB 0.925 38.927 38.000 0.004 0.000 1.367 115 I HN 0.063 nan 8.210 nan 0.000 0.563 116 P HA -0.074 nan 4.420 nan 0.000 0.264 116 P C -0.310 177.258 177.300 0.446 0.000 1.193 116 P CA -0.054 63.218 63.100 0.287 0.000 0.763 116 P CB 0.264 32.108 31.700 0.240 0.000 0.810 117 F N 3.605 123.621 119.950 0.110 0.000 2.595 117 F HA 0.090 4.661 4.527 0.074 0.000 0.359 117 F C -0.031 175.777 175.800 0.014 0.000 1.147 117 F CA -0.130 57.702 58.000 -0.280 0.000 1.341 117 F CB 0.232 38.788 39.000 -0.740 0.000 1.104 117 F HN 0.348 nan 8.300 nan 0.000 0.603 118 W N 5.495 126.034 121.300 -1.269 0.000 1.518 118 W HA 0.380 5.045 4.660 0.008 0.000 0.426 118 W C 0.814 176.713 176.519 -1.033 0.000 0.675 118 W CA -0.919 55.944 57.345 -0.802 0.000 1.936 118 W CB 0.346 29.550 29.460 -0.427 0.000 1.749 118 W HN 0.663 nan 8.180 nan 0.000 0.247 119 G N -0.083 108.390 108.800 -0.545 0.000 3.936 119 G HA2 0.261 4.257 3.960 0.059 0.000 0.296 119 G HA3 0.261 4.257 3.960 0.059 0.000 0.296 119 G C 1.037 175.944 174.900 0.011 0.000 1.121 119 G CA -0.196 44.774 45.100 -0.216 0.000 0.899 119 G HN 0.417 nan 8.290 nan 0.000 0.542 120 G N 0.079 108.846 108.800 -0.055 0.000 3.383 120 G HA2 0.343 4.338 3.960 0.059 0.000 0.251 120 G HA3 0.343 4.338 3.960 0.059 0.000 0.251 120 G C 0.384 175.309 174.900 0.041 0.000 1.203 120 G CA 0.187 45.295 45.100 0.014 0.000 0.852 120 G HN 0.434 nan 8.290 nan 0.000 0.531 121 S N -1.406 114.319 115.700 0.042 0.000 2.578 121 S HA 0.488 4.994 4.470 0.059 0.000 0.301 121 S C 1.470 176.114 174.600 0.073 0.000 1.091 121 S CA -0.320 57.909 58.200 0.048 0.000 1.032 121 S CB 1.667 64.888 63.200 0.036 0.000 1.064 121 S HN 0.032 nan 8.310 nan 0.000 0.508 122 T N 3.443 118.035 114.554 0.063 0.000 2.896 122 T HA 0.188 4.573 4.350 0.059 0.000 0.263 122 T C 0.618 175.353 174.700 0.058 0.000 1.050 122 T CA 0.747 62.886 62.100 0.064 0.000 1.140 122 T CB -0.288 68.610 68.868 0.051 0.000 0.877 122 T HN 0.600 nan 8.240 nan 0.000 0.457 123 I N 3.534 124.135 120.570 0.051 0.000 2.496 123 I HA 0.074 4.279 4.170 0.059 0.000 0.285 123 I C 1.291 177.444 176.117 0.059 0.000 1.080 123 I CA -0.454 60.876 61.300 0.050 0.000 1.404 123 I CB 0.880 38.907 38.000 0.043 0.000 1.403 123 I HN 0.195 nan 8.210 nan 0.000 0.539 124 D N 2.960 123.396 120.400 0.060 0.000 2.347 124 D HA -0.127 4.548 4.640 0.059 0.000 0.213 124 D C 1.355 177.698 176.300 0.071 0.000 0.985 124 D CA 0.777 54.820 54.000 0.071 0.000 0.879 124 D CB -0.162 40.678 40.800 0.066 0.000 0.919 124 D HN 0.652 nan 8.370 nan 0.000 0.526 125 T N -2.963 111.628 114.554 0.061 0.000 3.122 125 T HA 0.117 4.502 4.350 0.059 0.000 0.250 125 T C 0.484 175.223 174.700 0.065 0.000 1.067 125 T CA -0.543 61.593 62.100 0.061 0.000 0.966 125 T CB 0.173 69.072 68.868 0.051 0.000 1.002 125 T HN 0.174 nan 8.240 nan 0.000 0.542 126 E N 1.185 121.424 120.200 0.065 0.000 2.158 126 E HA 0.462 4.848 4.350 0.059 0.000 0.271 126 E C -1.056 175.588 176.600 0.073 0.000 0.911 126 E CA -0.800 55.641 56.400 0.068 0.000 0.767 126 E CB 1.076 30.811 29.700 0.057 0.000 1.120 126 E HN 0.334 nan 8.360 nan 0.000 0.405 127 L N 4.963 126.248 121.223 0.104 0.000 2.260 127 L HA 0.406 4.782 4.340 0.059 0.000 0.289 127 L C -0.002 177.008 176.870 0.233 0.000 1.057 127 L CA -0.221 54.704 54.840 0.142 0.000 0.811 127 L CB 0.843 43.007 42.059 0.176 0.000 1.184 127 L HN 0.422 nan 8.230 nan 0.000 0.429 128 K N 3.011 123.468 120.400 0.095 0.000 2.443 128 K HA 0.391 4.746 4.320 0.059 0.000 0.252 128 K C -1.114 175.264 176.600 -0.370 0.000 0.933 128 K CA -0.634 55.599 56.287 -0.090 0.000 0.792 128 K CB 2.861 35.317 32.500 -0.075 0.000 1.185 128 K HN 0.275 nan 8.250 nan 0.000 0.425 129 V N 5.678 125.035 119.914 -0.929 0.000 2.740 129 V HA 0.200 4.355 4.120 0.059 0.000 0.303 129 V C 0.013 175.828 176.094 -0.464 0.000 1.054 129 V CA -0.105 61.528 62.300 -1.111 0.000 1.106 129 V CB 0.510 31.501 31.823 -1.388 0.000 0.957 129 V HN 0.646 nan 8.190 nan 0.000 0.486 130 I N 6.395 126.794 120.570 -0.286 0.000 2.416 130 I HA 0.220 4.426 4.170 0.059 0.000 0.288 130 I C 1.187 177.244 176.117 -0.099 0.000 1.051 130 I CA -0.340 60.901 61.300 -0.099 0.000 1.375 130 I CB 1.256 39.268 38.000 0.021 0.000 1.407 130 I HN 0.829 nan 8.210 nan 0.000 0.516 131 D N 2.798 123.147 120.400 -0.085 0.000 2.178 131 D HA -0.215 4.461 4.640 0.059 0.000 0.201 131 D C 1.697 177.929 176.300 -0.113 0.000 0.980 131 D CA 1.719 55.654 54.000 -0.109 0.000 0.842 131 D CB -0.728 40.006 40.800 -0.109 0.000 0.948 131 D HN 0.635 nan 8.370 nan 0.000 0.472 132 T N -2.766 111.740 114.554 -0.079 0.000 3.163 132 T HA -0.023 4.362 4.350 0.059 0.000 0.260 132 T C 1.018 175.743 174.700 0.041 0.000 1.156 132 T CA 0.219 62.251 62.100 -0.113 0.000 1.072 132 T CB -0.306 68.543 68.868 -0.032 0.000 0.937 132 T HN -0.031 nan 8.240 nan 0.000 0.528 133 N N 0.321 119.049 118.700 0.046 0.000 2.235 133 N HA 0.248 5.023 4.740 0.059 0.000 0.209 133 N C -0.419 175.120 175.510 0.048 0.000 1.122 133 N CA -0.161 52.949 53.050 0.099 0.000 0.845 133 N CB 0.105 38.652 38.487 0.100 0.000 1.004 133 N HN 0.465 nan 8.380 nan 0.000 0.499 134 C N 0.366 119.658 119.300 -0.013 0.000 2.913 134 C HA 0.699 5.194 4.460 0.059 0.000 0.322 134 C C 0.264 175.200 174.990 -0.089 0.000 1.292 134 C CA -1.205 57.783 59.018 -0.050 0.000 1.649 134 C CB 1.408 29.103 27.740 -0.076 0.000 2.139 134 C HN 0.257 nan 8.230 nan 0.000 0.475 135 I N -0.135 120.345 120.570 -0.150 0.000 2.740 135 I HA 0.569 4.774 4.170 0.059 0.000 0.303 135 I C -0.929 175.071 176.117 -0.195 0.000 1.044 135 I CA -0.442 60.732 61.300 -0.209 0.000 1.064 135 I CB 1.309 39.104 38.000 -0.341 0.000 1.249 135 I HN 0.432 nan 8.210 nan 0.000 0.433 136 N N 3.558 122.136 118.700 -0.204 0.000 2.414 136 N HA 0.382 5.158 4.740 0.059 0.000 0.256 136 N C -0.786 174.659 175.510 -0.108 0.000 1.029 136 N CA -0.268 52.702 53.050 -0.134 0.000 0.948 136 N CB 1.954 40.249 38.487 -0.319 0.000 1.102 136 N HN 0.418 nan 8.380 nan 0.000 0.496 137 V N 4.012 123.904 119.914 -0.037 0.000 2.394 137 V HA 0.380 4.535 4.120 0.059 0.000 0.282 137 V C 0.858 176.971 176.094 0.032 0.000 1.031 137 V CA -0.816 61.452 62.300 -0.053 0.000 0.881 137 V CB 1.125 32.910 31.823 -0.063 0.000 0.982 137 V HN 0.476 nan 8.190 nan 0.000 0.451 138 I N 4.896 125.485 120.570 0.033 0.000 2.556 138 I HA 0.172 4.378 4.170 0.059 0.000 0.284 138 I C 0.546 176.683 176.117 0.033 0.000 1.114 138 I CA 0.261 61.590 61.300 0.048 0.000 1.418 138 I CB 0.476 38.505 38.000 0.048 0.000 1.394 138 I HN 0.671 nan 8.210 nan 0.000 0.552 139 Q N 6.964 126.775 119.800 0.018 0.000 2.240 139 Q HA 0.317 4.692 4.340 0.059 0.000 0.260 139 Q C -1.748 174.247 176.000 -0.007 0.000 1.018 139 Q CA -1.702 54.102 55.803 0.001 0.000 0.898 139 Q CB 0.935 29.661 28.738 -0.019 0.000 1.301 139 Q HN 0.333 nan 8.270 nan 0.000 0.469 140 P HA -0.183 nan 4.420 nan 0.000 0.218 140 P C -0.180 177.108 177.300 -0.021 0.000 1.146 140 P CA 1.402 64.493 63.100 -0.015 0.000 0.813 140 P CB 0.207 31.898 31.700 -0.015 0.000 0.778 141 D N -2.444 117.942 120.400 -0.024 0.000 2.339 141 D HA 0.169 4.845 4.640 0.059 0.000 0.217 141 D C 1.547 177.833 176.300 -0.024 0.000 1.050 141 D CA 0.787 54.772 54.000 -0.026 0.000 0.856 141 D CB -0.363 40.418 40.800 -0.031 0.000 0.922 141 D HN 0.170 nan 8.370 nan 0.000 0.518 142 G N 1.109 109.897 108.800 -0.020 0.000 2.176 142 G HA2 -0.285 3.711 3.960 0.059 0.000 0.253 142 G HA3 -0.285 3.711 3.960 0.059 0.000 0.253 142 G C 0.501 175.404 174.900 0.005 0.000 0.979 142 G CA 0.496 45.589 45.100 -0.011 0.000 0.641 142 G HN 0.529 nan 8.290 nan 0.000 0.530 143 S N -0.127 115.564 115.700 -0.014 0.000 2.601 143 S HA 0.701 5.206 4.470 0.059 0.000 0.271 143 S C 0.016 174.612 174.600 -0.005 0.000 1.305 143 S CA -0.154 58.025 58.200 -0.036 0.000 1.022 143 S CB 1.255 64.392 63.200 -0.106 0.000 0.940 143 S HN 1.540 nan 8.310 nan 0.000 0.525 144 Y N 0.361 120.635 120.300 -0.044 0.000 2.387 144 Y HA 0.731 5.315 4.550 0.057 0.000 0.330 144 Y C -0.065 175.804 175.900 -0.051 0.000 1.133 144 Y CA -1.333 56.735 58.100 -0.052 0.000 1.152 144 Y CB 1.037 39.459 38.460 -0.064 0.000 1.215 144 Y HN 0.938 nan 8.280 nan 0.000 0.466 145 R N 1.790 122.320 120.500 0.052 0.000 2.562 145 R HA 0.687 5.063 4.340 0.059 0.000 0.298 145 R C -1.313 175.068 176.300 0.136 0.000 0.961 145 R CA -0.799 55.298 56.100 -0.005 0.000 0.881 145 R CB 1.596 31.877 30.300 -0.032 0.000 1.159 145 R HN 0.692 nan 8.270 nan 0.000 0.450 146 S N 1.831 117.611 115.700 0.132 0.000 2.528 146 S HA 0.095 4.600 4.470 0.059 0.000 0.277 146 S C -0.459 174.152 174.600 0.018 0.000 1.297 146 S CA -0.461 57.788 58.200 0.082 0.000 1.052 146 S CB 0.914 64.157 63.200 0.072 0.000 0.917 146 S HN 0.666 nan 8.310 nan 0.000 0.492 147 E N 2.227 122.417 120.200 -0.018 0.000 2.256 147 E HA 0.205 4.590 4.350 0.059 0.000 0.268 147 E C -1.014 175.590 176.600 0.006 0.000 0.877 147 E CA -0.609 55.795 56.400 0.006 0.000 0.757 147 E CB 1.026 30.733 29.700 0.012 0.000 1.183 147 E HN 0.577 nan 8.360 nan 0.000 0.418 148 E N 3.893 124.134 120.200 0.068 0.000 2.392 148 E HA 0.259 4.644 4.350 0.059 0.000 0.264 148 E C -0.229 176.445 176.600 0.124 0.000 1.024 148 E CA 0.087 56.547 56.400 0.100 0.000 0.903 148 E CB 0.781 30.589 29.700 0.179 0.000 0.963 148 E HN 0.410 nan 8.360 nan 0.000 0.432 149 L N -0.056 121.234 121.223 0.112 0.000 2.469 149 L HA 0.514 4.889 4.340 0.059 0.000 0.256 149 L C -0.405 176.541 176.870 0.127 0.000 1.006 149 L CA -1.053 53.878 54.840 0.152 0.000 0.832 149 L CB 1.728 43.877 42.059 0.148 0.000 1.421 149 L HN 0.164 nan 8.230 nan 0.000 0.410 150 N N 0.532 119.311 118.700 0.132 0.000 2.454 150 N HA 0.344 5.120 4.740 0.059 0.000 0.177 150 N C -0.613 174.952 175.510 0.091 0.000 1.049 150 N CA 0.503 53.620 53.050 0.112 0.000 0.887 150 N CB 0.736 39.287 38.487 0.105 0.000 1.095 150 N HN 0.551 nan 8.380 nan 0.000 0.446 151 L N 0.469 121.740 121.223 0.081 0.000 2.505 151 L HA 0.520 4.895 4.340 0.059 0.000 0.266 151 L C -1.732 175.149 176.870 0.018 0.000 0.954 151 L CA -0.672 54.200 54.840 0.053 0.000 0.852 151 L CB 2.096 44.225 42.059 0.118 0.000 1.282 151 L HN -0.288 nan 8.230 nan 0.000 0.403 152 V N 5.828 125.671 119.914 -0.119 0.000 2.487 152 V HA 0.535 4.691 4.120 0.059 0.000 0.298 152 V C -0.317 175.819 176.094 0.070 0.000 1.028 152 V CA -0.600 61.643 62.300 -0.094 0.000 0.860 152 V CB 1.827 33.366 31.823 -0.473 0.000 0.991 152 V HN 0.494 nan 8.190 nan 0.000 0.427 153 I N 6.027 126.713 120.570 0.192 0.000 2.315 153 I HA 0.503 4.708 4.170 0.059 0.000 0.291 153 I C -0.124 176.203 176.117 0.351 0.000 1.006 153 I CA -0.048 61.422 61.300 0.283 0.000 1.265 153 I CB 1.122 39.326 38.000 0.340 0.000 1.387 153 I HN 0.535 nan 8.210 nan 0.000 0.475 154 I N 3.611 124.404 120.570 0.372 0.000 2.828 154 I HA 0.635 4.841 4.170 0.059 0.000 0.302 154 I C 0.602 176.919 176.117 0.333 0.000 1.101 154 I CA -0.575 60.927 61.300 0.337 0.000 1.031 154 I CB 2.264 40.467 38.000 0.338 0.000 1.231 154 I HN 0.634 nan 8.210 nan 0.000 0.427 155 G N 5.530 114.393 108.800 0.106 0.000 2.554 155 G HA2 0.284 4.280 3.960 0.059 0.000 0.238 155 G HA3 0.284 4.280 3.960 0.059 0.000 0.238 155 G C -2.631 172.378 174.900 0.181 0.000 1.259 155 G CA -0.672 44.466 45.100 0.062 0.000 0.843 155 G HN 0.429 nan 8.290 nan 0.000 0.582 156 P HA 0.108 nan 4.420 nan 0.000 0.272 156 P C 0.457 177.824 177.300 0.113 0.000 1.240 156 P CA -0.314 62.913 63.100 0.211 0.000 0.791 156 P CB 1.384 33.230 31.700 0.243 0.000 0.978 157 S N 0.207 115.951 115.700 0.073 0.000 2.298 157 S HA 0.313 4.818 4.470 0.059 0.000 0.245 157 S C 1.888 176.492 174.600 0.007 0.000 1.230 157 S CA 0.376 58.588 58.200 0.019 0.000 1.009 157 S CB -0.649 62.559 63.200 0.013 0.000 1.019 157 S HN 0.462 nan 8.310 nan 0.000 0.459 158 A N 0.831 123.664 122.820 0.020 0.000 1.884 158 A HA -0.107 4.249 4.320 0.059 0.000 0.219 158 A C 1.042 178.538 177.584 -0.147 0.000 1.197 158 A CA 2.054 54.133 52.037 0.070 0.000 0.637 158 A CB -1.077 18.049 19.000 0.210 0.000 0.827 158 A HN 0.760 nan 8.150 nan 0.000 0.450 159 D N -0.312 119.914 120.400 -0.290 0.000 2.344 159 D HA 0.297 4.973 4.640 0.059 0.000 0.253 159 D C 0.978 177.060 176.300 -0.364 0.000 1.255 159 D CA -0.177 53.404 54.000 -0.698 0.000 0.894 159 D CB 0.086 40.623 40.800 -0.438 0.000 1.067 159 D HN 0.354 nan 8.370 nan 0.000 0.492 160 I N 3.778 124.101 120.570 -0.412 0.000 2.454 160 I HA -0.218 3.988 4.170 0.059 0.000 0.254 160 I C 1.806 177.800 176.117 -0.206 0.000 1.156 160 I CA 0.868 62.002 61.300 -0.276 0.000 1.433 160 I CB -0.167 37.524 38.000 -0.516 0.000 1.082 160 I HN 0.562 nan 8.210 nan 0.000 0.432 161 I N -2.155 118.226 120.570 -0.315 0.000 3.914 161 I HA 0.150 4.355 4.170 0.059 0.000 0.333 161 I C 1.045 176.892 176.117 -0.451 0.000 1.449 161 I CA -0.124 60.873 61.300 -0.505 0.000 1.135 161 I CB -0.105 37.726 38.000 -0.281 0.000 1.073 161 I HN 0.092 nan 8.210 nan 0.000 0.401 162 Q N 2.356 122.059 119.800 -0.163 0.000 3.184 162 Q HA 0.200 4.575 4.340 0.059 0.000 0.288 162 Q C -0.826 175.308 176.000 0.222 0.000 1.412 162 Q CA -0.616 55.175 55.803 -0.021 0.000 0.991 162 Q CB 0.098 28.836 28.738 0.000 0.000 1.688 162 Q HN 0.293 nan 8.270 nan 0.000 0.554 163 F N 2.465 122.511 119.950 0.160 0.000 2.529 163 F HA 0.160 4.722 4.527 0.059 0.000 0.365 163 F C 0.803 176.728 175.800 0.208 0.000 1.102 163 F CA -0.400 57.742 58.000 0.236 0.000 1.271 163 F CB 0.230 39.433 39.000 0.338 0.000 1.120 163 F HN 0.440 nan 8.300 nan 0.000 0.579 164 E N 0.411 120.852 120.200 0.403 0.000 2.389 164 E HA 0.332 4.717 4.350 0.059 0.000 0.281 164 E C -2.199 174.534 176.600 0.222 0.000 1.111 164 E CA -0.971 55.593 56.400 0.273 0.000 0.869 164 E CB 0.764 30.575 29.700 0.186 0.000 1.259 164 E HN 0.409 nan 8.360 nan 0.000 0.434 165 C N 1.683 121.083 119.300 0.166 0.000 2.347 165 C HA 0.530 5.025 4.460 0.059 0.000 0.353 165 C C -0.215 174.839 174.990 0.108 0.000 1.273 165 C CA -0.250 58.856 59.018 0.147 0.000 1.861 165 C CB -0.578 27.243 27.740 0.135 0.000 2.420 165 C HN 0.417 nan 8.230 nan 0.000 0.542 166 K N 2.175 122.650 120.400 0.126 0.000 2.318 166 K HA 0.733 5.088 4.320 0.059 0.000 0.249 166 K C -0.703 175.934 176.600 0.061 0.000 0.942 166 K CA -0.210 56.104 56.287 0.045 0.000 0.808 166 K CB 2.207 34.693 32.500 -0.025 0.000 1.189 166 K HN 0.786 nan 8.250 nan 0.000 0.428 167 S N 0.731 116.414 115.700 -0.028 0.000 2.556 167 S HA 0.543 5.048 4.470 0.059 0.000 0.271 167 S C -0.804 173.728 174.600 -0.113 0.000 1.135 167 S CA -0.980 57.232 58.200 0.019 0.000 0.858 167 S CB 0.495 63.801 63.200 0.176 0.000 1.114 167 S HN 0.340 nan 8.310 nan 0.000 0.468 168 F N 1.610 121.592 119.950 0.054 0.000 2.471 168 F HA 0.561 5.124 4.527 0.061 0.000 0.353 168 F C 1.522 177.371 175.800 0.083 0.000 1.113 168 F CA 0.713 58.732 58.000 0.033 0.000 1.262 168 F CB 0.576 39.579 39.000 0.004 0.000 1.146 168 F HN 0.963 nan 8.300 nan 0.000 0.578 169 G N 0.738 109.682 108.800 0.240 0.000 2.543 169 G HA2 0.242 4.237 3.960 0.059 0.000 0.290 169 G HA3 0.242 4.237 3.960 0.059 0.000 0.290 169 G C -1.541 173.503 174.900 0.240 0.000 1.310 169 G CA -0.304 44.916 45.100 0.201 0.000 1.025 169 G HN 0.678 nan 8.290 nan 0.000 0.502 170 H N -0.828 118.303 119.070 0.101 0.000 2.717 170 H HA 0.242 4.832 4.556 0.057 0.000 0.366 170 H C 0.509 175.876 175.328 0.065 0.000 1.132 170 H CA -0.413 55.687 56.048 0.086 0.000 1.180 170 H CB 2.487 32.306 29.762 0.096 0.000 1.678 170 H HN 0.478 nan 8.280 nan 0.000 0.537 171 E N 2.284 122.284 120.200 -0.333 0.000 2.130 171 E HA -0.106 4.279 4.350 0.059 0.000 0.196 171 E C 1.118 177.717 176.600 -0.002 0.000 0.998 171 E CA 1.397 57.702 56.400 -0.158 0.000 0.806 171 E CB 0.353 29.925 29.700 -0.214 0.000 0.738 171 E HN 0.256 nan 8.360 nan 0.000 0.459 172 V N -0.171 119.836 119.914 0.156 0.000 3.261 172 V HA 0.283 4.438 4.120 0.059 0.000 0.330 172 V C -1.099 175.163 176.094 0.280 0.000 1.461 172 V CA -0.140 62.291 62.300 0.218 0.000 1.127 172 V CB 0.226 32.146 31.823 0.163 0.000 1.044 172 V HN -0.004 nan 8.190 nan 0.000 0.499 173 L N 0.901 122.346 121.223 0.370 0.000 2.431 173 L HA 0.620 4.996 4.340 0.059 0.000 0.266 173 L C -0.629 176.297 176.870 0.092 0.000 0.978 173 L CA -0.535 54.361 54.840 0.094 0.000 0.822 173 L CB 2.354 44.298 42.059 -0.192 0.000 1.310 173 L HN -0.007 nan 8.230 nan 0.000 0.409 174 N N 4.038 122.758 118.700 0.033 0.000 3.229 174 N HA 0.234 5.010 4.740 0.059 0.000 0.275 174 N C 1.128 176.682 175.510 0.072 0.000 1.225 174 N CA -0.100 52.993 53.050 0.072 0.000 1.119 174 N CB 0.865 39.402 38.487 0.083 0.000 1.392 174 N HN 0.585 nan 8.380 nan 0.000 0.520 175 L N -0.055 121.227 121.223 0.098 0.000 2.081 175 L HA -0.210 4.166 4.340 0.059 0.000 0.212 175 L C 2.222 179.206 176.870 0.189 0.000 1.080 175 L CA 1.476 56.404 54.840 0.147 0.000 0.754 175 L CB -0.791 41.388 42.059 0.199 0.000 0.893 175 L HN 0.425 nan 8.230 nan 0.000 0.433 176 T N -3.607 111.050 114.554 0.172 0.000 3.118 176 T HA -0.022 4.363 4.350 0.059 0.000 0.260 176 T C 1.637 176.452 174.700 0.191 0.000 1.139 176 T CA 0.368 62.574 62.100 0.176 0.000 1.085 176 T CB 0.010 68.964 68.868 0.143 0.000 0.934 176 T HN 0.345 nan 8.240 nan 0.000 0.518 177 R N 0.644 121.279 120.500 0.225 0.000 2.531 177 R HA 0.220 4.596 4.340 0.059 0.000 0.316 177 R C 0.771 177.381 176.300 0.516 0.000 0.955 177 R CA 0.222 56.531 56.100 0.348 0.000 1.120 177 R CB 0.353 30.810 30.300 0.262 0.000 1.361 177 R HN 0.428 nan 8.270 nan 0.000 0.534 178 N N -0.551 118.351 118.700 0.335 0.000 2.187 178 N HA 0.085 4.860 4.740 0.059 0.000 0.212 178 N C 0.944 176.627 175.510 0.288 0.000 1.152 178 N CA 0.610 53.806 53.050 0.243 0.000 0.872 178 N CB 1.185 39.601 38.487 -0.117 0.000 1.025 178 N HN 0.147 nan 8.380 nan 0.000 0.514 179 G N -0.111 108.956 108.800 0.445 0.000 2.199 179 G HA2 -0.361 3.635 3.960 0.059 0.000 0.254 179 G HA3 -0.361 3.635 3.960 0.059 0.000 0.254 179 G C 0.451 175.606 174.900 0.424 0.000 0.982 179 G CA 0.484 45.879 45.100 0.492 0.000 0.632 179 G HN 0.281 nan 8.290 nan 0.000 0.529 180 Y N 0.811 121.198 120.300 0.145 0.000 2.206 180 Y HA 0.371 4.960 4.550 0.064 0.000 0.292 180 Y C 2.236 178.266 175.900 0.217 0.000 1.123 180 Y CA 1.435 59.638 58.100 0.171 0.000 1.142 180 Y CB -0.740 37.828 38.460 0.180 0.000 1.006 180 Y HN 1.407 nan 8.280 nan 0.000 0.518 181 G N -0.157 108.865 108.800 0.371 0.000 2.758 181 G HA2 0.080 4.075 3.960 0.059 0.000 0.686 181 G HA3 0.080 4.075 3.960 0.059 0.000 0.686 181 G C -0.432 174.622 174.900 0.257 0.000 1.389 181 G CA -0.245 45.012 45.100 0.261 0.000 0.845 181 G HN 0.775 nan 8.290 nan 0.000 0.572 182 S N -1.325 114.507 115.700 0.221 0.000 2.607 182 S HA 0.800 5.306 4.470 0.059 0.000 0.273 182 S C -0.224 174.510 174.600 0.223 0.000 1.148 182 S CA 0.026 58.363 58.200 0.228 0.000 0.833 182 S CB 1.759 65.103 63.200 0.240 0.000 1.130 182 S HN 1.537 nan 8.310 nan 0.000 0.470 183 T N 3.119 117.823 114.554 0.250 0.000 2.867 183 T HA 0.202 4.587 4.350 0.059 0.000 0.297 183 T C -0.430 174.457 174.700 0.311 0.000 0.989 183 T CA 0.110 62.360 62.100 0.249 0.000 1.159 183 T CB 0.002 69.034 68.868 0.275 0.000 0.928 183 T HN 0.446 nan 8.240 nan 0.000 0.538 184 Q N 2.602 122.523 119.800 0.202 0.000 2.290 184 Q HA 0.302 4.677 4.340 0.059 0.000 0.259 184 Q C -1.052 175.046 176.000 0.163 0.000 0.941 184 Q CA -0.353 55.584 55.803 0.223 0.000 0.912 184 Q CB 1.236 30.070 28.738 0.161 0.000 1.244 184 Q HN 0.620 nan 8.270 nan 0.000 0.441 185 Y N 2.176 122.550 120.300 0.124 0.000 2.342 185 Y HA 0.389 4.974 4.550 0.057 0.000 0.338 185 Y C 0.367 176.348 175.900 0.135 0.000 0.965 185 Y CA -0.543 57.639 58.100 0.137 0.000 1.159 185 Y CB 0.907 39.435 38.460 0.114 0.000 1.157 185 Y HN 0.417 nan 8.280 nan 0.000 0.486 186 I N 5.200 125.916 120.570 0.244 0.000 2.306 186 I HA 0.336 4.541 4.170 0.059 0.000 0.288 186 I C -0.026 176.257 176.117 0.277 0.000 1.036 186 I CA -0.677 60.757 61.300 0.222 0.000 1.221 186 I CB 0.576 38.657 38.000 0.134 0.000 1.385 186 I HN 0.440 nan 8.210 nan 0.000 0.472 187 R N 6.002 126.676 120.500 0.290 0.000 2.421 187 R HA 0.418 4.794 4.340 0.059 0.000 0.305 187 R C -0.936 175.574 176.300 0.350 0.000 1.039 187 R CA 0.250 56.540 56.100 0.318 0.000 1.003 187 R CB 0.422 30.895 30.300 0.288 0.000 0.959 187 R HN 0.474 nan 8.270 nan 0.000 0.427 188 F N 0.765 120.758 119.950 0.072 0.000 2.703 188 F HA 0.314 4.877 4.527 0.059 0.000 0.308 188 F C -1.472 174.258 175.800 -0.117 0.000 1.126 188 F CA -0.597 57.170 58.000 -0.389 0.000 0.959 188 F CB 1.953 40.727 39.000 -0.376 0.000 1.297 188 F HN 0.372 nan 8.300 nan 0.000 0.441 189 S N 5.017 119.845 115.700 -1.454 0.000 2.557 189 S HA 0.567 5.072 4.470 0.059 0.000 0.291 189 S C -2.469 171.456 174.600 -1.125 0.000 1.116 189 S CA -1.510 56.297 58.200 -0.654 0.000 0.992 189 S CB 2.045 65.367 63.200 0.203 0.000 1.028 189 S HN 0.497 nan 8.310 nan 0.000 0.484 190 P HA 0.175 nan 4.420 nan 0.000 0.245 190 P C -0.058 177.081 177.300 -0.268 0.000 1.212 190 P CA 0.425 63.271 63.100 -0.423 0.000 0.774 190 P CB 0.133 31.634 31.700 -0.332 0.000 0.999 191 D N -0.970 119.320 120.400 -0.184 0.000 2.369 191 D HA 0.157 4.832 4.640 0.059 0.000 0.211 191 D C 0.064 175.914 176.300 -0.750 0.000 1.077 191 D CA 0.403 54.185 54.000 -0.364 0.000 0.842 191 D CB 0.223 40.858 40.800 -0.275 0.000 0.947 191 D HN 0.192 nan 8.370 nan 0.000 0.509 192 F N -0.407 119.429 119.950 -0.190 0.000 2.599 192 F HA 0.453 5.015 4.527 0.059 0.000 0.311 192 F C 0.553 176.201 175.800 -0.253 0.000 1.076 192 F CA -0.776 57.084 58.000 -0.233 0.000 0.937 192 F CB 2.340 41.144 39.000 -0.328 0.000 1.282 192 F HN -0.419 nan 8.300 nan 0.000 0.460 193 T N 0.478 114.949 114.554 -0.138 0.000 2.618 193 T HA 0.754 5.140 4.350 0.059 0.000 0.293 193 T C -2.006 172.388 174.700 -0.511 0.000 1.093 193 T CA -0.592 61.311 62.100 -0.327 0.000 1.061 193 T CB 0.779 69.756 68.868 0.181 0.000 1.498 193 T HN 0.275 nan 8.240 nan 0.000 0.494 194 F N 0.013 120.186 119.950 0.372 0.000 2.551 194 F HA 0.657 5.219 4.527 0.059 0.000 0.316 194 F C 0.831 176.898 175.800 0.444 0.000 1.089 194 F CA -0.983 57.215 58.000 0.330 0.000 0.915 194 F CB 1.926 41.046 39.000 0.200 0.000 1.186 194 F HN 0.678 nan 8.300 nan 0.000 0.456 195 G N 1.856 111.050 108.800 0.657 0.000 2.325 195 G HA2 0.501 4.496 3.960 0.059 0.000 0.298 195 G HA3 0.501 4.496 3.960 0.059 0.000 0.298 195 G C -1.168 173.936 174.900 0.341 0.000 1.134 195 G CA -0.334 45.057 45.100 0.485 0.000 0.876 195 G HN 0.554 nan 8.290 nan 0.000 0.452 196 F N -0.036 120.041 119.950 0.213 0.000 2.557 196 F HA 0.666 5.229 4.527 0.059 0.000 0.336 196 F C 0.128 176.008 175.800 0.134 0.000 1.058 196 F CA -1.743 56.347 58.000 0.150 0.000 0.988 196 F CB 1.117 40.192 39.000 0.125 0.000 1.275 196 F HN 0.418 nan 8.300 nan 0.000 0.488 197 E N 1.517 121.886 120.200 0.281 0.000 2.351 197 E HA 0.185 4.570 4.350 0.059 0.000 0.266 197 E C -0.809 175.885 176.600 0.156 0.000 1.031 197 E CA 0.099 56.593 56.400 0.157 0.000 0.911 197 E CB 0.460 30.258 29.700 0.163 0.000 0.986 197 E HN 0.629 nan 8.360 nan 0.000 0.446 212 K N 0.806 121.103 120.400 -0.173 0.000 2.063 212 K HA 0.053 4.409 4.320 0.059 0.000 0.208 212 K C 0.155 176.340 176.600 -0.691 0.000 1.048 212 K CA 1.017 57.055 56.287 -0.415 0.000 0.928 212 K CB -0.068 32.129 32.500 -0.506 0.000 0.713 212 K HN 0.349 nan 8.250 nan 0.000 0.442 213 F N 0.518 120.170 119.950 -0.495 0.000 2.408 213 F HA 0.350 4.913 4.527 0.059 0.000 0.344 213 F C 0.220 175.715 175.800 -0.508 0.000 1.112 213 F CA -1.102 56.549 58.000 -0.580 0.000 1.096 213 F CB 1.373 39.993 39.000 -0.632 0.000 1.129 213 F HN -0.046 nan 8.300 nan 0.000 0.486 214 A N 2.363 125.040 122.820 -0.239 0.000 2.309 214 A HA 0.532 4.888 4.320 0.059 0.000 0.298 214 A C 0.048 177.869 177.584 0.395 0.000 1.165 214 A CA -0.560 51.448 52.037 -0.048 0.000 0.821 214 A CB 0.157 18.841 19.000 -0.527 0.000 1.102 214 A HN 0.706 nan 8.150 nan 0.000 0.500 215 T N 2.139 117.029 114.554 0.560 0.000 2.888 215 T HA 0.067 4.452 4.350 0.059 0.000 0.301 215 T C 0.179 175.164 174.700 0.476 0.000 1.001 215 T CA 0.321 62.720 62.100 0.500 0.000 1.147 215 T CB 0.170 69.331 68.868 0.489 0.000 0.931 215 T HN 0.668 nan 8.240 nan 0.000 0.541 216 D N 3.881 124.521 120.400 0.399 0.000 2.401 216 D HA 0.081 4.756 4.640 0.059 0.000 0.254 216 D C -1.473 174.980 176.300 0.255 0.000 1.192 216 D CA -2.125 52.099 54.000 0.372 0.000 0.885 216 D CB 1.458 42.370 40.800 0.188 0.000 1.147 216 D HN 0.150 nan 8.370 nan 0.000 0.478 217 P HA -0.088 nan 4.420 nan 0.000 0.221 217 P C 0.843 178.192 177.300 0.082 0.000 1.145 217 P CA 0.964 64.180 63.100 0.194 0.000 0.795 217 P CB 0.191 31.919 31.700 0.047 0.000 0.775 218 A N -0.612 122.168 122.820 -0.067 0.000 1.969 218 A HA -0.113 4.243 4.320 0.059 0.000 0.218 218 A C 2.253 179.719 177.584 -0.198 0.000 1.169 218 A CA 1.476 53.361 52.037 -0.254 0.000 0.635 218 A CB -1.545 17.125 19.000 -0.551 0.000 0.810 218 A HN 0.057 nan 8.150 nan 0.000 0.445 219 V N -0.304 119.571 119.914 -0.065 0.000 2.358 219 V HA -0.184 3.971 4.120 0.059 0.000 0.246 219 V C 2.684 178.822 176.094 0.075 0.000 1.047 219 V CA 2.355 64.705 62.300 0.083 0.000 1.035 219 V CB -1.183 30.738 31.823 0.165 0.000 0.658 219 V HN 0.589 nan 8.190 nan 0.000 0.452 220 T N 0.606 115.252 114.554 0.153 0.000 2.821 220 T HA -0.142 4.243 4.350 0.059 0.000 0.267 220 T C 1.872 176.627 174.700 0.092 0.000 1.046 220 T CA 1.538 63.795 62.100 0.261 0.000 1.139 220 T CB -0.270 68.925 68.868 0.545 0.000 0.871 220 T HN 0.287 nan 8.240 nan 0.000 0.454 221 L N 1.506 122.607 121.223 -0.205 0.000 2.056 221 L HA 0.213 4.589 4.340 0.059 0.000 0.207 221 L C 2.592 179.178 176.870 -0.473 0.000 1.078 221 L CA 1.652 56.092 54.840 -0.666 0.000 0.749 221 L CB -1.128 40.330 42.059 -1.002 0.000 0.901 221 L HN 0.202 nan 8.230 nan 0.000 0.433 222 A N -1.166 121.394 122.820 -0.432 0.000 1.877 222 A HA -0.324 4.032 4.320 0.059 0.000 0.216 222 A C 2.263 179.620 177.584 -0.379 0.000 1.186 222 A CA 1.850 53.529 52.037 -0.596 0.000 0.620 222 A CB -1.166 17.251 19.000 -0.972 0.000 0.822 222 A HN 0.733 nan 8.150 nan 0.000 0.443 223 H N -0.141 118.771 119.070 -0.264 0.000 2.289 223 H HA -0.188 4.403 4.556 0.059 0.000 0.294 223 H C 1.987 177.186 175.328 -0.216 0.000 1.095 223 H CA 2.327 58.271 56.048 -0.173 0.000 1.256 223 H CB 0.076 29.842 29.762 0.007 0.000 1.359 223 H HN 0.415 nan 8.280 nan 0.000 0.487 224 E N 0.391 120.612 120.200 0.036 0.000 2.106 224 E HA -0.125 4.260 4.350 0.059 0.000 0.192 224 E C 2.639 179.186 176.600 -0.088 0.000 0.984 224 E CA 0.859 57.298 56.400 0.064 0.000 0.806 224 E CB -0.293 29.452 29.700 0.075 0.000 0.750 224 E HN 0.569 nan 8.360 nan 0.000 0.458 225 L N 0.397 121.484 121.223 -0.226 0.000 2.131 225 L HA -0.147 4.228 4.340 0.059 0.000 0.210 225 L C 2.439 179.159 176.870 -0.251 0.000 1.092 225 L CA 0.785 55.482 54.840 -0.238 0.000 0.759 225 L CB -0.353 41.498 42.059 -0.348 0.000 0.903 225 L HN 0.098 nan 8.230 nan 0.000 0.435 226 I N -1.430 118.934 120.570 -0.343 0.000 2.286 226 I HA -0.263 3.943 4.170 0.059 0.000 0.245 226 I C 2.607 178.359 176.117 -0.608 0.000 1.104 226 I CA 0.766 61.795 61.300 -0.452 0.000 1.397 226 I CB -0.450 37.287 38.000 -0.439 0.000 1.072 226 I HN 0.277 nan 8.210 nan 0.000 0.417 227 H N 0.881 119.744 119.070 -0.345 0.000 2.319 227 H HA -0.115 4.476 4.556 0.059 0.000 0.299 227 H C 2.378 177.639 175.328 -0.111 0.000 1.092 227 H CA 1.674 57.612 56.048 -0.184 0.000 1.302 227 H CB -0.475 29.261 29.762 -0.043 0.000 1.373 227 H HN 0.346 nan 8.280 nan 0.000 0.497 228 A N 0.785 123.636 122.820 0.051 0.000 1.908 228 A HA -0.130 4.225 4.320 0.059 0.000 0.218 228 A C 2.855 180.482 177.584 0.071 0.000 1.181 228 A CA 1.724 53.804 52.037 0.073 0.000 0.627 228 A CB -1.231 17.802 19.000 0.056 0.000 0.818 228 A HN 0.490 nan 8.150 nan 0.000 0.445 229 G N -0.662 108.121 108.800 -0.028 0.000 2.491 229 G HA2 -0.320 3.676 3.960 0.059 0.000 0.218 229 G HA3 -0.320 3.676 3.960 0.059 0.000 0.218 229 G C 1.353 176.355 174.900 0.170 0.000 1.180 229 G CA 1.367 46.490 45.100 0.039 0.000 0.774 229 G HN 0.796 nan 8.290 nan 0.000 0.562 230 H N 0.098 119.227 119.070 0.097 0.000 2.319 230 H HA -0.014 4.577 4.556 0.058 0.000 0.299 230 H C 2.988 178.389 175.328 0.122 0.000 1.092 230 H CA 1.212 57.294 56.048 0.058 0.000 1.302 230 H CB 0.039 29.801 29.762 -0.001 0.000 1.373 230 H HN 0.258 nan 8.280 nan 0.000 0.497 231 R N 0.391 121.043 120.500 0.253 0.000 2.115 231 R HA -0.035 4.341 4.340 0.059 0.000 0.226 231 R C 2.172 178.601 176.300 0.215 0.000 1.100 231 R CA 0.697 56.921 56.100 0.207 0.000 0.980 231 R CB -0.060 30.344 30.300 0.173 0.000 0.875 231 R HN 0.292 nan 8.270 nan 0.000 0.445 232 L N -0.643 120.714 121.223 0.224 0.000 2.291 232 L HA -0.111 4.264 4.340 0.059 0.000 0.214 232 L C 1.065 177.968 176.870 0.054 0.000 1.120 232 L CA 0.997 55.924 54.840 0.145 0.000 0.799 232 L CB 0.025 42.154 42.059 0.116 0.000 0.925 232 L HN 0.185 nan 8.230 nan 0.000 0.446 233 Y N -0.612 119.788 120.300 0.167 0.000 2.485 233 Y HA 0.278 4.866 4.550 0.062 0.000 0.260 233 Y C 1.637 177.713 175.900 0.293 0.000 1.173 233 Y CA 0.111 58.345 58.100 0.224 0.000 1.252 233 Y CB 0.311 38.913 38.460 0.237 0.000 1.123 233 Y HN 0.153 nan 8.280 nan 0.000 0.524 234 G N 1.920 110.912 108.800 0.321 0.000 2.249 234 G HA2 -0.312 3.683 3.960 0.059 0.000 0.273 234 G HA3 -0.312 3.683 3.960 0.059 0.000 0.273 234 G C 0.636 175.591 174.900 0.091 0.000 1.036 234 G CA 0.854 46.118 45.100 0.274 0.000 0.824 234 G HN 0.669 nan 8.290 nan 0.000 0.504 235 I N -3.154 117.359 120.570 -0.094 0.000 3.947 235 I HA 0.757 4.962 4.170 0.059 0.000 0.327 235 I C 1.090 176.994 176.117 -0.354 0.000 1.519 235 I CA -0.147 60.738 61.300 -0.692 0.000 1.122 235 I CB 0.360 38.016 38.000 -0.573 0.000 1.146 235 I HN 0.339 nan 8.210 nan 0.000 0.442 236 A N 1.874 124.644 122.820 -0.083 0.000 2.466 236 A HA 0.522 4.878 4.320 0.059 0.000 0.238 236 A C -0.123 177.393 177.584 -0.113 0.000 1.074 236 A CA 0.207 52.207 52.037 -0.062 0.000 0.774 236 A CB 0.165 19.199 19.000 0.056 0.000 1.015 236 A HN 0.476 nan 8.150 nan 0.000 0.498 237 I N 1.893 122.319 120.570 -0.240 0.000 2.377 237 I HA 0.118 4.323 4.170 0.059 0.000 0.293 237 I C 0.471 176.510 176.117 -0.130 0.000 0.987 237 I CA -0.690 60.409 61.300 -0.335 0.000 1.185 237 I CB 1.242 38.800 38.000 -0.738 0.000 1.341 237 I HN 0.706 nan 8.210 nan 0.000 0.455 238 N N 8.303 126.980 118.700 -0.039 0.000 2.217 238 N HA -0.055 4.721 4.740 0.059 0.000 0.268 238 N C -1.788 173.723 175.510 0.002 0.000 1.290 238 N CA -0.734 52.323 53.050 0.012 0.000 0.831 238 N CB 1.014 39.529 38.487 0.048 0.000 1.057 238 N HN 0.289 nan 8.380 nan 0.000 0.481 239 P HA -0.029 nan 4.420 nan 0.000 0.225 239 P C 0.415 177.722 177.300 0.012 0.000 1.148 239 P CA 0.863 63.969 63.100 0.010 0.000 0.779 239 P CB 0.315 32.020 31.700 0.009 0.000 0.780 240 N N -0.771 117.936 118.700 0.012 0.000 2.457 240 N HA -0.036 4.739 4.740 0.059 0.000 0.180 240 N C 0.434 175.937 175.510 -0.011 0.000 1.050 240 N CA 0.549 53.602 53.050 0.005 0.000 0.906 240 N CB -0.275 38.218 38.487 0.011 0.000 0.968 240 N HN -0.003 nan 8.380 nan 0.000 0.445 241 R N 1.372 121.870 120.500 -0.003 0.000 2.272 241 R HA 0.163 4.538 4.340 0.059 0.000 0.334 241 R C -0.093 176.127 176.300 -0.132 0.000 1.117 241 R CA -0.206 55.871 56.100 -0.039 0.000 0.966 241 R CB -0.310 30.040 30.300 0.083 0.000 1.049 241 R HN -0.043 nan 8.270 nan 0.000 0.477 242 V N -0.051 119.714 119.914 -0.247 0.000 3.113 242 V HA 0.749 4.904 4.120 0.059 0.000 0.316 242 V C -0.629 175.171 176.094 -0.491 0.000 1.125 242 V CA -1.076 61.080 62.300 -0.241 0.000 1.026 242 V CB 2.110 33.885 31.823 -0.081 0.000 1.080 242 V HN 0.339 nan 8.190 nan 0.000 0.444 243 F N 0.185 120.136 119.950 0.002 0.000 2.547 243 F HA 0.597 5.159 4.527 0.059 0.000 0.316 243 F C 0.315 176.077 175.800 -0.064 0.000 1.121 243 F CA -0.956 57.023 58.000 -0.034 0.000 0.911 243 F CB 2.230 41.196 39.000 -0.057 0.000 1.179 243 F HN 0.454 nan 8.300 nan 0.000 0.443 244 K N 2.153 122.639 120.400 0.144 0.000 2.412 244 K HA 0.348 4.703 4.320 0.059 0.000 0.281 244 K C 0.517 177.078 176.600 -0.065 0.000 1.027 244 K CA -0.023 56.282 56.287 0.030 0.000 0.989 244 K CB 1.156 33.679 32.500 0.039 0.000 0.935 244 K HN 0.597 nan 8.250 nan 0.000 0.475 245 V N -1.394 118.410 119.914 -0.184 0.000 3.251 245 V HA 0.079 4.234 4.120 0.059 0.000 0.239 245 V C 0.635 176.551 176.094 -0.296 0.000 1.332 245 V CA -0.417 61.596 62.300 -0.479 0.000 1.224 245 V CB -0.442 30.937 31.823 -0.740 0.000 1.004 245 V HN 0.937 nan 8.190 nan 0.000 0.464 257 E N 2.550 122.743 120.200 -0.013 0.000 2.145 257 E HA 0.594 4.979 4.350 0.059 0.000 0.270 257 E C -1.357 175.254 176.600 0.018 0.000 0.906 257 E CA -0.600 55.800 56.400 0.001 0.000 0.761 257 E CB 2.709 32.410 29.700 0.003 0.000 1.116 257 E HN 0.206 nan 8.360 nan 0.000 0.408 258 V N 2.213 122.152 119.914 0.042 0.000 2.680 258 V HA 0.244 4.399 4.120 0.059 0.000 0.309 258 V C 0.089 176.250 176.094 0.112 0.000 1.052 258 V CA -0.930 61.427 62.300 0.095 0.000 0.908 258 V CB 2.033 33.932 31.823 0.128 0.000 1.001 258 V HN 0.795 nan 8.190 nan 0.000 0.431 259 S N 3.541 119.312 115.700 0.117 0.000 2.549 259 S HA 0.165 4.670 4.470 0.059 0.000 0.279 259 S C 0.974 175.708 174.600 0.224 0.000 1.321 259 S CA -0.147 58.120 58.200 0.112 0.000 1.054 259 S CB 0.324 63.575 63.200 0.084 0.000 0.899 259 S HN 0.630 nan 8.310 nan 0.000 0.497 260 F N 2.630 122.601 119.950 0.035 0.000 2.085 260 F HA -0.172 4.391 4.527 0.060 0.000 0.299 260 F C 2.255 178.099 175.800 0.073 0.000 1.096 260 F CA 2.324 60.418 58.000 0.156 0.000 1.227 260 F CB -1.078 37.948 39.000 0.044 0.000 0.983 260 F HN 0.893 nan 8.300 nan 0.000 0.482 261 E N 0.311 120.640 120.200 0.214 0.000 2.097 261 E HA -0.215 4.170 4.350 0.059 0.000 0.196 261 E C 2.076 178.784 176.600 0.180 0.000 1.000 261 E CA 1.996 58.443 56.400 0.079 0.000 0.804 261 E CB -0.328 29.384 29.700 0.019 0.000 0.740 261 E HN 0.454 nan 8.360 nan 0.000 0.454 262 E N 0.072 120.355 120.200 0.137 0.000 2.046 262 E HA -0.100 4.286 4.350 0.059 0.000 0.190 262 E C 2.401 178.937 176.600 -0.107 0.000 0.982 262 E CA 0.837 57.217 56.400 -0.035 0.000 0.800 262 E CB -0.335 29.204 29.700 -0.268 0.000 0.756 262 E HN 0.363 nan 8.360 nan 0.000 0.449 263 L N 0.995 122.253 121.223 0.058 0.000 2.043 263 L HA -0.212 4.163 4.340 0.059 0.000 0.212 263 L C 2.791 179.787 176.870 0.210 0.000 1.075 263 L CA 1.854 56.794 54.840 0.166 0.000 0.752 263 L CB -0.511 41.700 42.059 0.253 0.000 0.891 263 L HN 0.134 nan 8.230 nan 0.000 0.432 264 R N -0.992 119.646 120.500 0.229 0.000 2.153 264 R HA -0.054 4.321 4.340 0.059 0.000 0.218 264 R C 1.936 178.310 176.300 0.123 0.000 1.072 264 R CA 1.385 57.599 56.100 0.189 0.000 0.990 264 R CB -0.756 29.669 30.300 0.209 0.000 0.889 264 R HN 0.068 nan 8.270 nan 0.000 0.452 265 T N 0.855 115.464 114.554 0.092 0.000 2.777 265 T HA -0.112 4.274 4.350 0.059 0.000 0.266 265 T C 1.150 175.826 174.700 -0.039 0.000 1.040 265 T CA 1.503 63.571 62.100 -0.054 0.000 1.141 265 T CB -0.269 68.367 68.868 -0.387 0.000 0.868 265 T HN 0.284 nan 8.240 nan 0.000 0.444 266 F N 1.168 121.089 119.950 -0.048 0.000 2.128 266 F HA 0.244 4.806 4.527 0.059 0.000 0.295 266 F C 1.717 177.570 175.800 0.088 0.000 1.100 266 F CA 1.174 59.221 58.000 0.078 0.000 1.260 266 F CB -0.528 38.564 39.000 0.152 0.000 1.009 266 F HN 0.370 nan 8.300 nan 0.000 0.476 267 G N 0.047 109.014 108.800 0.279 0.000 2.531 267 G HA2 -0.057 3.938 3.960 0.059 0.000 0.274 267 G HA3 -0.057 3.938 3.960 0.059 0.000 0.274 267 G C 0.962 176.005 174.900 0.239 0.000 1.159 267 G CA 0.195 45.390 45.100 0.158 0.000 0.969 267 G HN 1.432 nan 8.290 nan 0.000 0.554 268 G N -0.699 108.158 108.800 0.095 0.000 2.661 268 G HA2 -0.351 3.645 3.960 0.059 0.000 0.327 268 G HA3 -0.351 3.645 3.960 0.059 0.000 0.327 268 G C 1.240 176.248 174.900 0.181 0.000 1.320 268 G CA 2.705 47.885 45.100 0.133 0.000 0.997 268 G HN 2.381 nan 8.290 nan 0.000 0.543 269 H N 1.566 120.729 119.070 0.155 0.000 2.394 269 H HA -0.120 4.472 4.556 0.059 0.000 0.297 269 H C 2.134 177.446 175.328 -0.026 0.000 1.113 269 H CA 2.541 58.624 56.048 0.057 0.000 1.277 269 H CB -0.372 29.445 29.762 0.091 0.000 1.370 269 H HN 0.508 nan 8.280 nan 0.000 0.506 270 D N 0.601 121.143 120.400 0.236 0.000 2.310 270 D HA -0.016 4.659 4.640 0.059 0.000 0.212 270 D C 2.233 178.516 176.300 -0.028 0.000 0.965 270 D CA 0.900 55.007 54.000 0.178 0.000 0.879 270 D CB -0.417 40.635 40.800 0.420 0.000 0.921 270 D HN 0.528 nan 8.370 nan 0.000 0.510 271 A N 1.860 124.651 122.820 -0.049 0.000 1.986 271 A HA -0.258 4.097 4.320 0.059 0.000 0.220 271 A C 2.078 179.524 177.584 -0.229 0.000 1.171 271 A CA 1.826 53.812 52.037 -0.086 0.000 0.640 271 A CB -0.630 18.335 19.000 -0.059 0.000 0.811 271 A HN 0.370 nan 8.150 nan 0.000 0.451 272 K N -1.331 118.818 120.400 -0.419 0.000 2.211 272 K HA -0.159 4.196 4.320 0.059 0.000 0.204 272 K C 1.042 177.351 176.600 -0.483 0.000 1.047 272 K CA 1.698 57.677 56.287 -0.514 0.000 0.935 272 K CB -0.466 31.581 32.500 -0.754 0.000 0.728 272 K HN 0.369 nan 8.250 nan 0.000 0.452 273 F N 1.558 121.363 119.950 -0.242 0.000 2.780 273 F HA 0.288 4.850 4.527 0.059 0.000 0.299 273 F C 0.872 176.296 175.800 -0.626 0.000 1.146 273 F CA -0.238 57.583 58.000 -0.299 0.000 1.428 273 F CB -0.029 38.875 39.000 -0.161 0.000 1.115 273 F HN -0.134 nan 8.300 nan 0.000 0.583 274 I N 0.688 120.972 120.570 -0.477 0.000 2.304 274 I HA 0.065 4.270 4.170 0.059 0.000 0.291 274 I C 0.102 175.818 176.117 -0.668 0.000 1.018 274 I CA -0.775 60.011 61.300 -0.856 0.000 1.260 274 I CB 0.501 38.216 38.000 -0.476 0.000 1.390 274 I HN -0.194 nan 8.210 nan 0.000 0.475 275 D N 4.710 124.592 120.400 -0.864 0.000 2.389 275 D HA -0.018 4.657 4.640 0.059 0.000 0.263 275 D C 1.058 177.298 176.300 -0.100 0.000 1.255 275 D CA 0.572 54.385 54.000 -0.312 0.000 0.914 275 D CB 1.035 41.788 40.800 -0.079 0.000 1.116 275 D HN 0.439 nan 8.370 nan 0.000 0.502 276 S N 3.276 118.943 115.700 -0.055 0.000 2.419 276 S HA -0.102 4.403 4.470 0.059 0.000 0.233 276 S C 1.966 176.618 174.600 0.086 0.000 1.016 276 S CA 0.457 58.672 58.200 0.026 0.000 0.974 276 S CB 0.006 63.208 63.200 0.002 0.000 0.786 276 S HN 0.565 nan 8.310 nan 0.000 0.492 277 L N 1.090 122.355 121.223 0.071 0.000 2.027 277 L HA -0.153 4.222 4.340 0.059 0.000 0.206 277 L C 2.695 179.647 176.870 0.136 0.000 1.074 277 L CA 1.236 56.125 54.840 0.083 0.000 0.745 277 L CB -0.688 41.404 42.059 0.055 0.000 0.898 277 L HN 0.363 nan 8.230 nan 0.000 0.433 278 Q N -0.070 119.852 119.800 0.204 0.000 2.084 278 Q HA -0.281 4.095 4.340 0.059 0.000 0.202 278 Q C 2.062 178.384 176.000 0.537 0.000 0.978 278 Q CA 1.731 57.733 55.803 0.331 0.000 0.844 278 Q CB -0.218 28.824 28.738 0.507 0.000 0.898 278 Q HN 0.519 nan 8.270 nan 0.000 0.426 279 E N 1.186 121.701 120.200 0.525 0.000 2.085 279 E HA -0.262 4.124 4.350 0.059 0.000 0.194 279 E C 1.747 178.597 176.600 0.416 0.000 0.994 279 E CA 1.471 58.222 56.400 0.584 0.000 0.801 279 E CB 0.002 29.939 29.700 0.395 0.000 0.743 279 E HN 0.216 nan 8.360 nan 0.000 0.453 280 N N 0.157 119.011 118.700 0.257 0.000 2.300 280 N HA -0.104 4.671 4.740 0.059 0.000 0.179 280 N C 1.442 177.027 175.510 0.125 0.000 1.016 280 N CA 1.077 54.225 53.050 0.162 0.000 0.876 280 N CB 0.131 38.674 38.487 0.093 0.000 0.979 280 N HN 0.227 nan 8.380 nan 0.000 0.432 281 E N -1.075 119.187 120.200 0.103 0.000 2.106 281 E HA -0.136 4.250 4.350 0.059 0.000 0.192 281 E C 1.230 177.813 176.600 -0.029 0.000 0.984 281 E CA 0.827 57.219 56.400 -0.013 0.000 0.806 281 E CB -0.139 29.492 29.700 -0.114 0.000 0.750 281 E HN 0.398 nan 8.360 nan 0.000 0.458 282 F N 0.873 120.892 119.950 0.114 0.000 2.186 282 F HA -0.108 4.454 4.527 0.058 0.000 0.299 282 F C 2.529 178.444 175.800 0.191 0.000 1.090 282 F CA 1.150 59.220 58.000 0.117 0.000 1.307 282 F CB -0.220 38.893 39.000 0.190 0.000 1.019 282 F HN -0.091 nan 8.300 nan 0.000 0.489 283 R N 0.737 121.400 120.500 0.272 0.000 2.070 283 R HA -0.157 4.219 4.340 0.059 0.000 0.233 283 R C 2.138 178.443 176.300 0.009 0.000 1.137 283 R CA 1.574 57.599 56.100 -0.125 0.000 0.945 283 R CB -0.581 29.611 30.300 -0.181 0.000 0.845 283 R HN 0.292 nan 8.270 nan 0.000 0.430 284 L N -0.241 120.998 121.223 0.027 0.000 2.046 284 L HA -0.217 4.159 4.340 0.059 0.000 0.208 284 L C 2.491 179.375 176.870 0.024 0.000 1.077 284 L CA 1.588 56.421 54.840 -0.011 0.000 0.747 284 L CB -0.848 41.192 42.059 -0.030 0.000 0.896 284 L HN 0.288 nan 8.230 nan 0.000 0.432 285 Y N 0.224 120.465 120.300 -0.099 0.000 2.040 285 Y HA -0.373 4.212 4.550 0.059 0.000 0.275 285 Y C 2.507 178.304 175.900 -0.172 0.000 1.171 285 Y CA 2.047 60.031 58.100 -0.194 0.000 1.123 285 Y CB -0.482 37.767 38.460 -0.352 0.000 0.963 285 Y HN 0.032 nan 8.280 nan 0.000 0.493 286 Y N -1.563 118.876 120.300 0.231 0.000 2.439 286 Y HA -0.171 4.414 4.550 0.058 0.000 0.292 286 Y C 2.261 178.045 175.900 -0.195 0.000 1.130 286 Y CA 1.042 59.224 58.100 0.137 0.000 1.254 286 Y CB -1.169 37.487 38.460 0.327 0.000 1.000 286 Y HN 0.403 nan 8.280 nan 0.000 0.554 287 Y N 1.110 121.182 120.300 -0.380 0.000 2.165 287 Y HA -0.280 4.308 4.550 0.062 0.000 0.286 287 Y C 2.006 177.633 175.900 -0.456 0.000 1.155 287 Y CA 1.755 59.253 58.100 -1.003 0.000 1.164 287 Y CB -0.479 37.281 38.460 -1.167 0.000 0.978 287 Y HN 0.017 nan 8.280 nan 0.000 0.513 288 N N 0.496 118.993 118.700 -0.339 0.000 2.120 288 N HA -0.161 4.615 4.740 0.059 0.000 0.188 288 N C 1.660 176.988 175.510 -0.304 0.000 1.024 288 N CA 1.393 54.234 53.050 -0.348 0.000 0.852 288 N CB -0.275 38.054 38.487 -0.263 0.000 1.003 288 N HN 0.306 nan 8.380 nan 0.000 0.424 289 K N 0.490 120.763 120.400 -0.213 0.000 2.152 289 K HA -0.053 4.302 4.320 0.059 0.000 0.206 289 K C 1.838 178.464 176.600 0.042 0.000 1.048 289 K CA 0.647 56.905 56.287 -0.049 0.000 0.933 289 K CB -0.514 32.083 32.500 0.161 0.000 0.721 289 K HN 0.181 nan 8.250 nan 0.000 0.447 290 F N 1.629 121.412 119.950 -0.278 0.000 2.259 290 F HA -0.043 4.522 4.527 0.063 0.000 0.298 290 F C 2.137 177.674 175.800 -0.438 0.000 1.088 290 F CA 0.758 58.533 58.000 -0.375 0.000 1.358 290 F CB -0.385 38.497 39.000 -0.197 0.000 1.040 290 F HN -0.011 nan 8.300 nan 0.000 0.505 291 K N 0.144 120.364 120.400 -0.300 0.000 2.026 291 K HA -0.183 4.173 4.320 0.059 0.000 0.208 291 K C 1.678 178.145 176.600 -0.221 0.000 1.048 291 K CA 1.698 57.803 56.287 -0.305 0.000 0.929 291 K CB -0.359 31.917 32.500 -0.372 0.000 0.713 291 K HN 0.127 nan 8.250 nan 0.000 0.439 292 D N 1.005 121.279 120.400 -0.210 0.000 2.116 292 D HA -0.175 4.500 4.640 0.059 0.000 0.193 292 D C 1.870 178.031 176.300 -0.232 0.000 0.998 292 D CA 1.148 55.046 54.000 -0.169 0.000 0.836 292 D CB -0.268 40.453 40.800 -0.133 0.000 0.951 292 D HN 0.200 nan 8.370 nan 0.000 0.449 293 I N 0.843 121.172 120.570 -0.401 0.000 2.252 293 I HA -0.234 3.972 4.170 0.059 0.000 0.245 293 I C 2.442 178.281 176.117 -0.463 0.000 1.102 293 I CA 0.900 61.779 61.300 -0.702 0.000 1.385 293 I CB -0.216 37.052 38.000 -1.220 0.000 1.064 293 I HN -0.062 nan 8.210 nan 0.000 0.414 294 A N 0.024 122.646 122.820 -0.329 0.000 1.865 294 A HA -0.269 4.086 4.320 0.059 0.000 0.217 294 A C 2.507 180.068 177.584 -0.038 0.000 1.191 294 A CA 2.318 54.271 52.037 -0.140 0.000 0.623 294 A CB -0.954 18.003 19.000 -0.071 0.000 0.826 294 A HN 0.409 nan 8.150 nan 0.000 0.444 295 S N -1.030 114.630 115.700 -0.066 0.000 2.383 295 S HA -0.163 4.342 4.470 0.059 0.000 0.229 295 S C 2.019 176.622 174.600 0.005 0.000 1.030 295 S CA 2.331 60.518 58.200 -0.021 0.000 1.002 295 S CB -0.675 62.500 63.200 -0.043 0.000 0.829 295 S HN 0.613 nan 8.310 nan 0.000 0.467 296 T N 2.702 117.243 114.554 -0.020 0.000 2.777 296 T HA 0.074 4.459 4.350 0.059 0.000 0.266 296 T C 1.733 176.490 174.700 0.096 0.000 1.040 296 T CA 1.340 63.467 62.100 0.045 0.000 1.141 296 T CB -0.374 68.534 68.868 0.066 0.000 0.868 296 T HN 0.332 nan 8.240 nan 0.000 0.444 297 L N 1.242 122.518 121.223 0.089 0.000 2.079 297 L HA -0.134 4.242 4.340 0.059 0.000 0.210 297 L C 2.450 179.431 176.870 0.185 0.000 1.081 297 L CA 0.994 55.928 54.840 0.155 0.000 0.752 297 L CB -0.615 41.520 42.059 0.126 0.000 0.896 297 L HN 0.238 nan 8.230 nan 0.000 0.433 298 N N 0.347 119.142 118.700 0.159 0.000 2.244 298 N HA -0.133 4.643 4.740 0.059 0.000 0.183 298 N C 1.542 177.103 175.510 0.084 0.000 1.016 298 N CA 1.118 54.243 53.050 0.125 0.000 0.866 298 N CB -0.067 38.474 38.487 0.090 0.000 0.980 298 N HN 0.366 nan 8.380 nan 0.000 0.430 299 K N 0.402 120.848 120.400 0.077 0.000 2.444 299 K HA 0.234 4.589 4.320 0.059 0.000 0.193 299 K C 0.341 176.983 176.600 0.069 0.000 1.024 299 K CA -0.174 56.150 56.287 0.062 0.000 1.077 299 K CB 0.404 32.936 32.500 0.053 0.000 0.833 299 K HN 0.056 nan 8.250 nan 0.000 0.517 300 A N 1.723 124.595 122.820 0.087 0.000 2.488 300 A HA 0.071 4.427 4.320 0.059 0.000 0.249 300 A C 0.483 178.111 177.584 0.073 0.000 1.083 300 A CA 0.211 52.300 52.037 0.087 0.000 0.768 300 A CB 0.325 19.388 19.000 0.105 0.000 1.017 300 A HN 0.212 nan 8.150 nan 0.000 0.496 301 K N 0.505 120.944 120.400 0.065 0.000 2.511 301 K HA 0.141 4.497 4.320 0.059 0.000 0.209 301 K C 0.144 176.777 176.600 0.056 0.000 1.301 301 K CA 0.821 57.141 56.287 0.055 0.000 0.967 301 K CB 0.625 33.152 32.500 0.045 0.000 1.109 301 K HN 0.825 nan 8.250 nan 0.000 0.561 302 S N -0.088 115.650 115.700 0.064 0.000 2.651 302 S HA 0.661 5.167 4.470 0.059 0.000 0.279 302 S C -1.067 173.587 174.600 0.091 0.000 1.148 302 S CA -0.884 57.356 58.200 0.067 0.000 0.837 302 S CB 2.038 65.272 63.200 0.056 0.000 1.138 302 S HN 0.142 nan 8.310 nan 0.000 0.478 303 I N 0.678 121.311 120.570 0.105 0.000 2.894 303 I HA 0.682 4.887 4.170 0.059 0.000 0.302 303 I C -1.790 174.422 176.117 0.158 0.000 1.188 303 I CA -1.109 60.292 61.300 0.168 0.000 1.014 303 I CB 2.135 40.246 38.000 0.184 0.000 1.242 303 I HN 0.658 nan 8.210 nan 0.000 0.430 304 V N 5.568 125.597 119.914 0.193 0.000 2.513 304 V HA 0.976 5.132 4.120 0.059 0.000 0.299 304 V C 0.468 176.637 176.094 0.125 0.000 1.035 304 V CA 0.526 62.885 62.300 0.098 0.000 0.889 304 V CB 0.683 32.510 31.823 0.006 0.000 0.988 304 V HN 1.151 nan 8.190 nan 0.000 0.440 305 G N 3.543 112.390 108.800 0.079 0.000 2.318 305 G HA2 0.153 4.149 3.960 0.059 0.000 0.367 305 G HA3 0.153 4.149 3.960 0.059 0.000 0.367 305 G C -0.278 174.674 174.900 0.088 0.000 1.260 305 G CA -0.139 45.016 45.100 0.092 0.000 1.055 305 G HN 1.130 nan 8.290 nan 0.000 0.484 309 S N 1.528 117.232 115.700 0.006 0.000 3.002 309 S HA 0.176 4.682 4.470 0.059 0.000 0.258 309 S C -0.009 174.612 174.600 0.035 0.000 0.646 309 S CA 0.122 58.338 58.200 0.026 0.000 0.732 309 S CB -0.393 62.822 63.200 0.024 0.000 0.923 309 S HN 2.071 nan 8.310 nan 0.000 0.605 310 L N 4.429 125.677 121.223 0.041 0.000 2.056 310 L HA 0.150 4.526 4.340 0.059 0.000 0.207 310 L C 2.356 179.253 176.870 0.045 0.000 1.078 310 L CA 2.890 57.751 54.840 0.034 0.000 0.749 310 L CB -0.858 41.236 42.059 0.058 0.000 0.901 310 L HN 0.933 nan 8.230 nan 0.000 0.433 311 Q N -1.476 118.366 119.800 0.070 0.000 2.084 311 Q HA -0.280 4.096 4.340 0.059 0.000 0.202 311 Q C 2.199 178.245 176.000 0.076 0.000 0.978 311 Q CA 2.181 58.036 55.803 0.086 0.000 0.844 311 Q CB -0.647 28.140 28.738 0.081 0.000 0.898 311 Q HN 0.675 nan 8.270 nan 0.000 0.426 312 Y N -0.872 119.393 120.300 -0.057 0.000 2.242 312 Y HA -0.170 4.411 4.550 0.052 0.000 0.291 312 Y C 1.713 177.492 175.900 -0.202 0.000 1.137 312 Y CA 1.456 59.494 58.100 -0.103 0.000 1.181 312 Y CB 0.078 38.474 38.460 -0.107 0.000 0.989 312 Y HN 0.134 nan 8.280 nan 0.000 0.527 313 M N 0.202 119.705 119.600 -0.161 0.000 2.254 313 M HA -0.151 4.364 4.480 0.059 0.000 0.265 313 M C 1.894 177.991 176.300 -0.337 0.000 1.066 313 M CA 1.512 56.540 55.300 -0.454 0.000 1.123 313 M CB -0.750 31.505 32.600 -0.576 0.000 1.388 313 M HN 0.247 nan 8.290 nan 0.000 0.425 314 K N 0.057 120.398 120.400 -0.097 0.000 2.057 314 K HA -0.139 4.216 4.320 0.059 0.000 0.207 314 K C 1.764 178.285 176.600 -0.131 0.000 1.049 314 K CA 1.214 57.504 56.287 0.005 0.000 0.931 314 K CB -0.166 32.466 32.500 0.220 0.000 0.714 314 K HN 0.294 nan 8.250 nan 0.000 0.440 315 N N 0.691 119.312 118.700 -0.133 0.000 2.120 315 N HA -0.133 4.642 4.740 0.059 0.000 0.188 315 N C 1.921 177.245 175.510 -0.311 0.000 1.024 315 N CA 0.950 53.902 53.050 -0.163 0.000 0.852 315 N CB -0.551 37.831 38.487 -0.176 0.000 1.003 315 N HN -0.068 nan 8.380 nan 0.000 0.424 316 V N 1.099 120.693 119.914 -0.532 0.000 2.250 316 V HA -0.248 3.907 4.120 0.059 0.000 0.250 316 V C 1.921 177.733 176.094 -0.471 0.000 1.060 316 V CA 1.648 63.579 62.300 -0.614 0.000 1.030 316 V CB -0.643 30.640 31.823 -0.901 0.000 0.643 316 V HN 0.124 nan 8.190 nan 0.000 0.445 317 F N 0.177 119.990 119.950 -0.228 0.000 2.367 317 F HA -0.006 4.549 4.527 0.047 0.000 0.298 317 F C 2.282 177.997 175.800 -0.142 0.000 1.094 317 F CA 1.337 59.262 58.000 -0.124 0.000 1.409 317 F CB -0.665 38.349 39.000 0.024 0.000 1.064 317 F HN 0.095 nan 8.300 nan 0.000 0.528 318 K N 0.946 121.251 120.400 -0.158 0.000 2.063 318 K HA -0.227 4.128 4.320 0.059 0.000 0.208 318 K C 1.768 178.352 176.600 -0.026 0.000 1.048 318 K CA 2.022 58.175 56.287 -0.224 0.000 0.928 318 K CB -0.165 32.188 32.500 -0.245 0.000 0.713 318 K HN 0.298 nan 8.250 nan 0.000 0.442 319 E N 0.381 120.551 120.200 -0.050 0.000 2.072 319 E HA -0.173 4.212 4.350 0.059 0.000 0.190 319 E C 2.070 178.673 176.600 0.005 0.000 0.982 319 E CA 0.989 57.380 56.400 -0.014 0.000 0.803 319 E CB 0.025 29.691 29.700 -0.056 0.000 0.755 319 E HN 0.294 nan 8.360 nan 0.000 0.453 320 K N 0.537 120.892 120.400 -0.074 0.000 2.009 320 K HA -0.180 4.175 4.320 0.059 0.000 0.210 320 K C 1.252 177.794 176.600 -0.096 0.000 1.049 320 K CA 1.498 57.683 56.287 -0.170 0.000 0.929 320 K CB -0.114 32.100 32.500 -0.478 0.000 0.714 320 K HN 0.133 nan 8.250 nan 0.000 0.440 321 Y N 0.853 121.215 120.300 0.104 0.000 2.461 321 Y HA 0.273 4.856 4.550 0.056 0.000 0.277 321 Y C -0.008 176.038 175.900 0.244 0.000 1.182 321 Y CA -0.026 58.148 58.100 0.124 0.000 1.276 321 Y CB -0.002 38.318 38.460 -0.233 0.000 1.087 321 Y HN 0.037 nan 8.280 nan 0.000 0.519 322 L N 0.343 121.726 121.223 0.267 0.000 3.762 322 L HA -0.290 4.085 4.340 0.059 0.000 0.460 322 L C -0.592 176.427 176.870 0.248 0.000 1.255 322 L CA 0.118 55.096 54.840 0.230 0.000 0.783 322 L CB -1.892 40.309 42.059 0.236 0.000 1.600 322 L HN 0.236 nan 8.230 nan 0.000 0.862 323 L N -0.543 120.802 121.223 0.202 0.000 2.436 323 L HA 0.331 4.706 4.340 0.059 0.000 0.265 323 L C 1.032 178.057 176.870 0.258 0.000 1.168 323 L CA 0.331 55.295 54.840 0.206 0.000 0.815 323 L CB 1.447 43.555 42.059 0.082 0.000 1.109 323 L HN 0.279 nan 8.230 nan 0.000 0.462 324 S N 1.416 117.277 115.700 0.269 0.000 2.525 324 S HA 0.216 4.721 4.470 0.059 0.000 0.278 324 S C -0.516 174.250 174.600 0.276 0.000 1.234 324 S CA -0.635 57.706 58.200 0.236 0.000 1.058 324 S CB 0.949 64.246 63.200 0.161 0.000 0.983 324 S HN 0.630 nan 8.310 nan 0.000 0.495 325 E N 3.152 123.457 120.200 0.175 0.000 2.176 325 E HA 0.308 4.693 4.350 0.059 0.000 0.267 325 E C -0.812 175.742 176.600 -0.077 0.000 0.893 325 E CA -0.855 55.512 56.400 -0.054 0.000 0.761 325 E CB 0.802 30.443 29.700 -0.099 0.000 1.133 325 E HN 0.801 nan 8.360 nan 0.000 0.409 326 D N 2.200 122.525 120.400 -0.126 0.000 2.451 326 D HA 0.006 4.682 4.640 0.059 0.000 0.259 326 D C 1.194 177.440 176.300 -0.090 0.000 1.201 326 D CA -0.017 53.938 54.000 -0.075 0.000 1.028 326 D CB 0.530 41.297 40.800 -0.055 0.000 1.095 326 D HN 0.450 nan 8.370 nan 0.000 0.539 327 T N -2.679 111.842 114.554 -0.056 0.000 2.833 327 T HA -0.172 4.213 4.350 0.059 0.000 0.269 327 T C 1.632 176.295 174.700 -0.062 0.000 1.054 327 T CA 1.396 63.467 62.100 -0.048 0.000 1.135 327 T CB -0.881 67.971 68.868 -0.028 0.000 0.869 327 T HN 0.459 nan 8.240 nan 0.000 0.466 328 S N 0.689 116.348 115.700 -0.068 0.000 2.660 328 S HA 0.412 4.917 4.470 0.059 0.000 0.223 328 S C 1.922 176.455 174.600 -0.113 0.000 0.963 328 S CA 0.207 58.365 58.200 -0.070 0.000 0.932 328 S CB -0.816 62.352 63.200 -0.053 0.000 0.775 328 S HN 1.168 nan 8.310 nan 0.000 0.531 329 G N 1.509 110.207 108.800 -0.169 0.000 2.184 329 G HA2 -0.352 3.643 3.960 0.059 0.000 0.264 329 G HA3 -0.352 3.643 3.960 0.059 0.000 0.264 329 G C 0.010 174.625 174.900 -0.476 0.000 0.975 329 G CA 0.481 45.407 45.100 -0.289 0.000 0.642 329 G HN 0.796 nan 8.290 nan 0.000 0.536 330 K N 0.044 120.256 120.400 -0.314 0.000 2.326 330 K HA 0.524 4.880 4.320 0.059 0.000 0.275 330 K C -0.464 175.944 176.600 -0.321 0.000 1.018 330 K CA -0.524 55.612 56.287 -0.251 0.000 0.962 330 K CB 0.121 32.563 32.500 -0.097 0.000 0.953 330 K HN -0.034 nan 8.250 nan 0.000 0.475 331 F N 1.458 121.418 119.950 0.017 0.000 2.425 331 F HA 0.313 4.872 4.527 0.053 0.000 0.331 331 F C 0.464 176.269 175.800 0.009 0.000 1.085 331 F CA -0.151 57.861 58.000 0.021 0.000 1.028 331 F CB 1.919 40.934 39.000 0.024 0.000 1.177 331 F HN 0.669 nan 8.300 nan 0.000 0.487 332 S N 0.219 116.065 115.700 0.243 0.000 2.607 332 S HA 0.735 5.240 4.470 0.059 0.000 0.273 332 S C -1.488 173.197 174.600 0.141 0.000 1.148 332 S CA -1.010 57.270 58.200 0.133 0.000 0.833 332 S CB 1.306 64.561 63.200 0.092 0.000 1.130 332 S HN 0.306 nan 8.310 nan 0.000 0.470 333 V N 2.273 122.236 119.914 0.082 0.000 2.488 333 V HA 0.331 4.486 4.120 0.059 0.000 0.277 333 V C -0.100 176.119 176.094 0.209 0.000 1.046 333 V CA -0.184 62.193 62.300 0.127 0.000 0.986 333 V CB 0.844 32.632 31.823 -0.059 0.000 0.989 333 V HN 0.958 nan 8.190 nan 0.000 0.475 334 D N 4.174 124.718 120.400 0.240 0.000 2.316 334 D HA 0.175 4.851 4.640 0.059 0.000 0.245 334 D C 0.922 177.381 176.300 0.266 0.000 1.171 334 D CA -0.430 53.701 54.000 0.218 0.000 0.856 334 D CB 1.517 42.428 40.800 0.185 0.000 1.090 334 D HN 0.401 nan 8.370 nan 0.000 0.476 335 K N 3.615 124.140 120.400 0.208 0.000 2.074 335 K HA -0.109 4.247 4.320 0.059 0.000 0.209 335 K C 1.717 178.437 176.600 0.200 0.000 1.048 335 K CA 1.401 57.790 56.287 0.170 0.000 0.926 335 K CB -0.377 32.134 32.500 0.019 0.000 0.713 335 K HN 0.586 nan 8.250 nan 0.000 0.444 336 L N 0.344 121.654 121.223 0.145 0.000 1.976 336 L HA -0.215 4.160 4.340 0.059 0.000 0.209 336 L C 2.385 179.342 176.870 0.145 0.000 1.071 336 L CA 1.718 56.629 54.840 0.117 0.000 0.746 336 L CB -0.409 41.700 42.059 0.083 0.000 0.890 336 L HN 0.188 nan 8.230 nan 0.000 0.432 337 K N -0.719 119.783 120.400 0.170 0.000 2.152 337 K HA -0.241 4.114 4.320 0.059 0.000 0.206 337 K C 2.028 178.764 176.600 0.228 0.000 1.048 337 K CA 1.693 58.087 56.287 0.177 0.000 0.933 337 K CB -0.303 32.312 32.500 0.192 0.000 0.721 337 K HN 0.156 nan 8.250 nan 0.000 0.447 338 F N 2.534 122.583 119.950 0.165 0.000 2.113 338 F HA -0.180 4.381 4.527 0.058 0.000 0.297 338 F C 1.612 177.491 175.800 0.131 0.000 1.103 338 F CA 1.537 59.647 58.000 0.183 0.000 1.248 338 F CB -0.110 39.021 39.000 0.218 0.000 0.999 338 F HN -0.039 nan 8.300 nan 0.000 0.475 339 D N 0.619 121.082 120.400 0.104 0.000 2.149 339 D HA -0.210 4.465 4.640 0.059 0.000 0.198 339 D C 2.174 178.433 176.300 -0.068 0.000 0.990 339 D CA 1.450 55.439 54.000 -0.018 0.000 0.839 339 D CB -0.413 40.434 40.800 0.078 0.000 0.948 339 D HN 0.388 nan 8.370 nan 0.000 0.460 340 K N 0.347 120.728 120.400 -0.031 0.000 2.001 340 K HA -0.136 4.219 4.320 0.059 0.000 0.208 340 K C 2.145 178.679 176.600 -0.111 0.000 1.048 340 K CA 0.653 56.907 56.287 -0.055 0.000 0.932 340 K CB -0.273 32.217 32.500 -0.017 0.000 0.715 340 K HN 0.029 nan 8.250 nan 0.000 0.437 341 L N 0.873 122.041 121.223 -0.092 0.000 1.989 341 L HA -0.215 4.160 4.340 0.059 0.000 0.211 341 L C 2.264 178.999 176.870 -0.225 0.000 1.071 341 L CA 1.878 56.645 54.840 -0.120 0.000 0.749 341 L CB -0.985 41.077 42.059 0.004 0.000 0.890 341 L HN 0.317 nan 8.230 nan 0.000 0.431 342 Y N 0.398 120.418 120.300 -0.467 0.000 2.181 342 Y HA -0.289 4.296 4.550 0.058 0.000 0.288 342 Y C 2.748 178.460 175.900 -0.315 0.000 1.146 342 Y CA 2.478 60.281 58.100 -0.494 0.000 1.164 342 Y CB -0.191 37.775 38.460 -0.824 0.000 0.982 342 Y HN 0.294 nan 8.280 nan 0.000 0.515 343 K N -0.494 119.806 120.400 -0.166 0.000 2.057 343 K HA -0.242 4.114 4.320 0.059 0.000 0.206 343 K C 2.141 178.556 176.600 -0.309 0.000 1.050 343 K CA 1.603 57.783 56.287 -0.178 0.000 0.935 343 K CB -0.252 32.188 32.500 -0.101 0.000 0.715 343 K HN 0.316 nan 8.250 nan 0.000 0.439 344 M N 1.157 120.535 119.600 -0.371 0.000 2.080 344 M HA -0.153 4.363 4.480 0.059 0.000 0.260 344 M C 1.805 177.629 176.300 -0.795 0.000 1.068 344 M CA 1.642 56.572 55.300 -0.617 0.000 1.109 344 M CB -0.170 32.101 32.600 -0.549 0.000 1.342 344 M HN 0.180 nan 8.290 nan 0.000 0.405 345 L N -1.485 119.443 121.223 -0.493 0.000 2.156 345 L HA -0.120 4.255 4.340 0.059 0.000 0.208 345 L C 2.164 178.967 176.870 -0.111 0.000 1.095 345 L CA 1.602 56.305 54.840 -0.229 0.000 0.770 345 L CB -0.829 41.088 42.059 -0.236 0.000 0.914 345 L HN 0.513 nan 8.230 nan 0.000 0.439 346 T N -4.089 110.279 114.554 -0.310 0.000 3.015 346 T HA 0.022 4.407 4.350 0.059 0.000 0.250 346 T C 1.156 175.772 174.700 -0.141 0.000 1.057 346 T CA 0.467 62.405 62.100 -0.270 0.000 1.066 346 T CB 0.209 68.733 68.868 -0.574 0.000 0.959 346 T HN 0.550 nan 8.240 nan 0.000 0.488 347 E N -0.201 119.897 120.200 -0.170 0.000 2.712 347 E HA 0.342 4.727 4.350 0.059 0.000 0.221 347 E C 1.153 177.663 176.600 -0.151 0.000 0.943 347 E CA -0.169 56.164 56.400 -0.112 0.000 1.259 347 E CB 0.058 29.716 29.700 -0.070 0.000 1.167 347 E HN 0.412 nan 8.360 nan 0.000 0.569 348 I N 0.185 120.600 120.570 -0.260 0.000 2.947 348 I HA 0.057 4.263 4.170 0.059 0.000 0.263 348 I C 0.130 176.089 176.117 -0.263 0.000 1.130 348 I CA 0.002 61.117 61.300 -0.309 0.000 1.448 348 I CB 0.253 37.983 38.000 -0.449 0.000 1.222 348 I HN 0.008 nan 8.210 nan 0.000 0.453 349 Y N 3.561 123.745 120.300 -0.193 0.000 2.644 349 Y HA 0.203 4.788 4.550 0.058 0.000 0.354 349 Y C 0.790 176.631 175.900 -0.098 0.000 1.166 349 Y CA -0.877 57.120 58.100 -0.173 0.000 1.591 349 Y CB -1.044 37.341 38.460 -0.125 0.000 1.346 349 Y HN 0.086 nan 8.280 nan 0.000 0.497 350 T N -2.370 112.210 114.554 0.043 0.000 2.896 350 T HA 0.302 4.687 4.350 0.059 0.000 0.297 350 T C 0.871 175.603 174.700 0.054 0.000 1.108 350 T CA -0.932 61.172 62.100 0.006 0.000 1.004 350 T CB 2.182 71.015 68.868 -0.058 0.000 1.159 350 T HN 0.502 nan 8.240 nan 0.000 0.499 351 E N 0.542 120.702 120.200 -0.067 0.000 2.051 351 E HA -0.238 4.148 4.350 0.059 0.000 0.192 351 E C 1.325 177.801 176.600 -0.205 0.000 0.991 351 E CA 1.888 58.242 56.400 -0.078 0.000 0.799 351 E CB -0.215 29.413 29.700 -0.120 0.000 0.748 351 E HN 0.806 nan 8.360 nan 0.000 0.449 352 D N 0.053 120.149 120.400 -0.507 0.000 2.116 352 D HA -0.190 4.485 4.640 0.059 0.000 0.193 352 D C 1.756 177.982 176.300 -0.123 0.000 0.998 352 D CA 1.577 55.348 54.000 -0.381 0.000 0.836 352 D CB -0.146 40.452 40.800 -0.336 0.000 0.951 352 D HN 0.143 nan 8.370 nan 0.000 0.449 353 N N -0.731 117.911 118.700 -0.096 0.000 2.166 353 N HA -0.130 4.646 4.740 0.059 0.000 0.186 353 N C 1.628 177.128 175.510 -0.016 0.000 1.019 353 N CA 0.565 53.584 53.050 -0.052 0.000 0.856 353 N CB -0.473 37.944 38.487 -0.116 0.000 0.993 353 N HN 0.256 nan 8.380 nan 0.000 0.426 354 F N 0.904 120.806 119.950 -0.080 0.000 2.171 354 F HA -0.111 4.452 4.527 0.058 0.000 0.300 354 F C 2.326 178.070 175.800 -0.092 0.000 1.090 354 F CA 0.592 58.475 58.000 -0.195 0.000 1.293 354 F CB -0.599 38.290 39.000 -0.185 0.000 1.013 354 F HN -0.178 nan 8.300 nan 0.000 0.486 355 V N 0.182 120.219 119.914 0.204 0.000 2.287 355 V HA -0.360 3.796 4.120 0.059 0.000 0.248 355 V C 2.270 178.451 176.094 0.145 0.000 1.053 355 V CA 2.026 64.447 62.300 0.201 0.000 1.027 355 V CB -0.695 31.176 31.823 0.080 0.000 0.646 355 V HN 0.295 nan 8.190 nan 0.000 0.447 356 K N -0.686 119.752 120.400 0.064 0.000 2.032 356 K HA -0.194 4.161 4.320 0.059 0.000 0.209 356 K C 2.059 178.616 176.600 -0.071 0.000 1.048 356 K CA 1.960 58.234 56.287 -0.022 0.000 0.927 356 K CB -0.408 32.033 32.500 -0.099 0.000 0.712 356 K HN 0.381 nan 8.250 nan 0.000 0.441 357 F N -0.157 119.697 119.950 -0.161 0.000 2.186 357 F HA -0.122 4.441 4.527 0.060 0.000 0.299 357 F C 1.956 177.700 175.800 -0.093 0.000 1.090 357 F CA 1.113 58.988 58.000 -0.209 0.000 1.307 357 F CB -0.222 38.531 39.000 -0.411 0.000 1.019 357 F HN -0.069 nan 8.300 nan 0.000 0.489 358 F N 0.718 120.815 119.950 0.246 0.000 2.456 358 F HA -0.023 4.539 4.527 0.059 0.000 0.298 358 F C 1.292 177.178 175.800 0.143 0.000 1.104 358 F CA 0.615 58.720 58.000 0.176 0.000 1.435 358 F CB -1.110 37.987 39.000 0.161 0.000 1.078 358 F HN -0.008 nan 8.300 nan 0.000 0.546 359 K N -0.070 120.502 120.400 0.285 0.000 3.148 359 K HA -0.170 4.186 4.320 0.059 0.000 0.267 359 K C -0.645 176.158 176.600 0.338 0.000 0.996 359 K CA 0.610 57.044 56.287 0.244 0.000 0.737 359 K CB -2.622 29.990 32.500 0.186 0.000 1.308 359 K HN 0.197 nan 8.250 nan 0.000 0.470 360 V N -2.673 117.402 119.914 0.269 0.000 3.234 360 V HA 0.719 4.875 4.120 0.059 0.000 0.317 360 V C 0.257 176.235 176.094 -0.192 0.000 1.147 360 V CA -1.481 60.922 62.300 0.172 0.000 1.037 360 V CB 1.495 33.429 31.823 0.185 0.000 1.148 360 V HN 0.259 nan 8.190 nan 0.000 0.455 361 L N 2.298 123.236 121.223 -0.475 0.000 2.312 361 L HA 0.661 5.037 4.340 0.059 0.000 0.281 361 L C -0.337 176.473 176.870 -0.099 0.000 1.070 361 L CA 0.580 55.096 54.840 -0.540 0.000 0.805 361 L CB 0.620 42.222 42.059 -0.762 0.000 1.174 361 L HN 1.063 nan 8.230 nan 0.000 0.434 362 N N 0.815 119.396 118.700 -0.197 0.000 2.710 362 N HA 0.423 5.198 4.740 0.059 0.000 0.257 362 N C -1.441 173.698 175.510 -0.617 0.000 1.327 362 N CA -0.891 51.862 53.050 -0.495 0.000 0.861 362 N CB 1.541 39.930 38.487 -0.162 0.000 1.532 362 N HN 0.553 nan 8.380 nan 0.000 0.499 363 R N 1.456 121.441 120.500 -0.859 0.000 2.585 363 R HA 0.149 4.524 4.340 0.059 0.000 0.275 363 R C -0.008 176.319 176.300 0.045 0.000 1.018 363 R CA -0.079 55.822 56.100 -0.332 0.000 1.072 363 R CB 0.427 30.582 30.300 -0.242 0.000 0.953 363 R HN 0.418 nan 8.270 nan 0.000 0.419 364 K N 0.873 121.307 120.400 0.055 0.000 2.426 364 K HA 0.029 4.385 4.320 0.059 0.000 0.193 364 K C 0.280 176.954 176.600 0.124 0.000 1.028 364 K CA 0.511 56.886 56.287 0.146 0.000 1.047 364 K CB 0.458 32.978 32.500 0.033 0.000 0.821 364 K HN 0.750 nan 8.250 nan 0.000 0.513 365 T N -2.101 112.342 114.554 -0.186 0.000 2.883 365 T HA 0.220 4.605 4.350 0.059 0.000 0.301 365 T C 0.052 174.177 174.700 -0.959 0.000 1.158 365 T CA -0.717 61.030 62.100 -0.588 0.000 1.007 365 T CB 1.077 69.735 68.868 -0.349 0.000 1.186 365 T HN 0.128 nan 8.240 nan 0.000 0.499 366 Y N 2.559 122.114 120.300 -1.241 0.000 2.314 366 Y HA 0.255 4.841 4.550 0.059 0.000 0.293 366 Y C 0.929 176.590 175.900 -0.400 0.000 1.129 366 Y CA 0.981 58.630 58.100 -0.752 0.000 1.201 366 Y CB 0.215 38.438 38.460 -0.395 0.000 0.999 366 Y HN 0.443 nan 8.280 nan 0.000 0.541 367 L N 2.127 123.140 121.223 -0.351 0.000 2.533 367 L HA 0.116 4.492 4.340 0.059 0.000 0.239 367 L C -0.805 175.836 176.870 -0.382 0.000 1.376 367 L CA 0.572 55.178 54.840 -0.389 0.000 1.240 367 L CB -0.951 40.983 42.059 -0.208 0.000 1.487 367 L HN 0.186 nan 8.230 nan 0.000 0.419 368 N N -0.007 118.421 118.700 -0.453 0.000 2.461 368 N HA 0.408 5.184 4.740 0.059 0.000 0.284 368 N C -0.844 174.487 175.510 -0.298 0.000 1.049 368 N CA -0.492 52.401 53.050 -0.262 0.000 0.889 368 N CB 0.881 39.279 38.487 -0.148 0.000 1.365 368 N HN -0.041 nan 8.380 nan 0.000 0.499 369 F N 1.635 121.528 119.950 -0.095 0.000 2.495 369 F HA 0.147 4.709 4.527 0.059 0.000 0.365 369 F C 0.805 176.585 175.800 -0.034 0.000 1.090 369 F CA 0.015 57.961 58.000 -0.090 0.000 1.235 369 F CB 0.439 39.400 39.000 -0.066 0.000 1.119 369 F HN 0.361 nan 8.300 nan 0.000 0.562 370 D N 3.898 124.365 120.400 0.112 0.000 2.455 370 D HA 0.028 4.703 4.640 0.059 0.000 0.241 370 D C 0.795 177.181 176.300 0.144 0.000 1.138 370 D CA 0.211 54.289 54.000 0.129 0.000 0.877 370 D CB 0.978 41.794 40.800 0.027 0.000 1.187 370 D HN 0.410 nan 8.370 nan 0.000 0.451 371 K N 0.280 120.761 120.400 0.135 0.000 2.355 371 K HA 0.405 4.760 4.320 0.059 0.000 0.198 371 K C 0.180 176.785 176.600 0.007 0.000 1.039 371 K CA -0.136 56.190 56.287 0.064 0.000 1.075 371 K CB 1.110 33.646 32.500 0.059 0.000 0.870 371 K HN 0.431 nan 8.250 nan 0.000 0.540 372 A N 0.054 122.879 122.820 0.007 0.000 2.586 372 A HA 0.619 4.974 4.320 0.059 0.000 0.291 372 A C -1.476 175.962 177.584 -0.243 0.000 1.062 372 A CA -0.623 51.291 52.037 -0.204 0.000 0.666 372 A CB 1.288 20.055 19.000 -0.389 0.000 1.281 372 A HN -0.145 nan 8.150 nan 0.000 0.421 373 V N 0.198 119.804 119.914 -0.514 0.000 2.735 373 V HA 0.771 4.927 4.120 0.059 0.000 0.310 373 V C -1.308 174.350 176.094 -0.728 0.000 1.061 373 V CA -0.396 61.650 62.300 -0.424 0.000 0.913 373 V CB 1.520 33.187 31.823 -0.260 0.000 1.005 373 V HN 0.721 nan 8.190 nan 0.000 0.428 374 F N 1.868 121.765 119.950 -0.089 0.000 2.556 374 F HA 0.640 5.203 4.527 0.059 0.000 0.314 374 F C -0.024 175.718 175.800 -0.097 0.000 1.106 374 F CA -0.980 56.996 58.000 -0.039 0.000 0.911 374 F CB 2.007 41.071 39.000 0.106 0.000 1.190 374 F HN 0.333 nan 8.300 nan 0.000 0.448 375 K N 4.188 124.584 120.400 -0.007 0.000 2.249 375 K HA 0.673 5.029 4.320 0.059 0.000 0.280 375 K C -0.830 175.642 176.600 -0.213 0.000 1.033 375 K CA -0.149 55.951 56.287 -0.311 0.000 0.946 375 K CB 0.437 32.751 32.500 -0.309 0.000 1.005 375 K HN 0.674 nan 8.250 nan 0.000 0.469 376 I N -0.585 119.793 120.570 -0.320 0.000 3.457 376 I HA 0.644 4.849 4.170 0.059 0.000 0.307 376 I C -1.117 174.858 176.117 -0.236 0.000 1.138 376 I CA -1.211 59.939 61.300 -0.251 0.000 0.974 376 I CB 2.315 40.230 38.000 -0.142 0.000 1.324 376 I HN 0.517 nan 8.210 nan 0.000 0.485 377 N N 1.480 120.072 118.700 -0.180 0.000 2.664 377 N HA 0.357 5.132 4.740 0.059 0.000 0.268 377 N C -0.374 175.056 175.510 -0.133 0.000 1.222 377 N CA -0.639 52.321 53.050 -0.151 0.000 0.805 377 N CB 1.175 39.593 38.487 -0.115 0.000 1.399 377 N HN 0.833 nan 8.380 nan 0.000 0.547 378 I N -0.074 120.363 120.570 -0.222 0.000 3.793 378 I HA 0.174 4.379 4.170 0.059 0.000 0.315 378 I C 0.474 176.494 176.117 -0.163 0.000 1.275 378 I CA -0.062 61.052 61.300 -0.309 0.000 1.214 378 I CB 0.224 37.686 38.000 -0.897 0.000 1.018 378 I HN 0.057 nan 8.210 nan 0.000 0.439 379 V N 1.853 121.699 119.914 -0.115 0.000 2.307 379 V HA 0.005 4.160 4.120 0.059 0.000 0.245 379 V C -1.169 174.917 176.094 -0.014 0.000 1.045 379 V CA 1.115 63.379 62.300 -0.059 0.000 1.024 379 V CB -1.713 30.079 31.823 -0.051 0.000 0.651 379 V HN 0.393 nan 8.190 nan 0.000 0.449 380 P HA 0.007 nan 4.420 nan 0.000 0.264 380 P C 0.690 178.010 177.300 0.033 0.000 1.193 380 P CA 0.192 63.299 63.100 0.011 0.000 0.763 380 P CB 0.309 32.012 31.700 0.005 0.000 0.810 381 K N 3.333 123.755 120.400 0.037 0.000 2.439 381 K HA -0.055 4.300 4.320 0.059 0.000 0.197 381 K C 0.953 177.581 176.600 0.047 0.000 1.041 381 K CA 1.570 57.887 56.287 0.049 0.000 0.970 381 K CB -1.015 31.513 32.500 0.047 0.000 0.773 381 K HN 0.346 nan 8.250 nan 0.000 0.479 382 V N -1.497 118.442 119.914 0.040 0.000 3.461 382 V HA 0.049 4.204 4.120 0.059 0.000 0.267 382 V C 1.035 177.162 176.094 0.054 0.000 1.186 382 V CA 0.745 63.070 62.300 0.040 0.000 1.154 382 V CB -0.622 31.219 31.823 0.030 0.000 0.802 382 V HN 0.081 nan 8.190 nan 0.000 0.474 383 N N -0.766 117.974 118.700 0.066 0.000 2.439 383 N HA 0.201 4.976 4.740 0.059 0.000 0.176 383 N C -0.338 175.273 175.510 0.168 0.000 1.029 383 N CA 0.650 53.761 53.050 0.102 0.000 0.886 383 N CB 0.487 39.013 38.487 0.065 0.000 1.057 383 N HN 0.713 nan 8.380 nan 0.000 0.437 384 Y N -0.083 120.178 120.300 -0.065 0.000 2.424 384 Y HA 0.308 4.894 4.550 0.059 0.000 0.323 384 Y C -1.285 174.545 175.900 -0.115 0.000 1.174 384 Y CA -1.085 56.911 58.100 -0.174 0.000 1.060 384 Y CB 0.837 39.082 38.460 -0.359 0.000 1.314 384 Y HN -0.053 nan 8.280 nan 0.000 0.439 385 T N 2.835 117.195 114.554 -0.324 0.000 2.908 385 T HA 0.449 4.834 4.350 0.059 0.000 0.290 385 T C 1.062 175.618 174.700 -0.241 0.000 1.034 385 T CA -0.753 61.268 62.100 -0.131 0.000 1.010 385 T CB 1.423 70.284 68.868 -0.012 0.000 1.068 385 T HN 0.650 nan 8.240 nan 0.000 0.481 386 I N 0.055 120.544 120.570 -0.135 0.000 2.300 386 I HA -0.216 3.990 4.170 0.059 0.000 0.252 386 I C 1.580 177.468 176.117 -0.381 0.000 1.119 386 I CA 1.819 62.952 61.300 -0.278 0.000 1.384 386 I CB -0.376 37.365 38.000 -0.430 0.000 1.062 386 I HN 0.704 nan 8.210 nan 0.000 0.426 387 Y N -0.521 119.750 120.300 -0.049 0.000 2.441 387 Y HA -0.014 4.572 4.550 0.059 0.000 0.288 387 Y C 1.862 177.735 175.900 -0.044 0.000 1.118 387 Y CA 0.424 58.517 58.100 -0.012 0.000 1.215 387 Y CB 0.170 38.635 38.460 0.009 0.000 1.118 387 Y HN 0.082 nan 8.280 nan 0.000 0.547 388 D N -1.260 119.139 120.400 -0.002 0.000 2.474 388 D HA 0.206 4.881 4.640 0.059 0.000 0.213 388 D C 1.550 177.717 176.300 -0.223 0.000 1.120 388 D CA 0.936 54.912 54.000 -0.040 0.000 0.836 388 D CB 0.581 41.385 40.800 0.005 0.000 1.019 388 D HN 0.340 nan 8.370 nan 0.000 0.507 389 G N 1.713 110.150 108.800 -0.605 0.000 2.622 389 G HA2 -0.401 3.594 3.960 0.059 0.000 0.307 389 G HA3 -0.401 3.594 3.960 0.059 0.000 0.307 389 G C 0.816 175.170 174.900 -0.910 0.000 1.226 389 G CA 0.426 44.742 45.100 -1.306 0.000 0.997 389 G HN 0.223 nan 8.290 nan 0.000 0.551 390 F N 1.997 121.810 119.950 -0.228 0.000 2.367 390 F HA 0.179 4.742 4.527 0.059 0.000 0.298 390 F C 2.008 177.835 175.800 0.045 0.000 1.094 390 F CA 1.123 59.147 58.000 0.039 0.000 1.409 390 F CB -0.060 39.083 39.000 0.239 0.000 1.064 390 F HN 0.148 nan 8.300 nan 0.000 0.528 391 N N 2.132 120.960 118.700 0.213 0.000 3.303 391 N HA 0.104 4.880 4.740 0.059 0.000 0.304 391 N C -0.305 175.257 175.510 0.088 0.000 1.302 391 N CA 0.110 53.264 53.050 0.174 0.000 1.213 391 N CB -0.254 38.356 38.487 0.204 0.000 1.481 391 N HN 0.182 nan 8.380 nan 0.000 0.546 392 L N 1.362 122.629 121.223 0.072 0.000 2.578 392 L HA -0.028 4.347 4.340 0.059 0.000 0.279 392 L C 1.508 178.400 176.870 0.036 0.000 1.227 392 L CA 0.066 54.930 54.840 0.040 0.000 0.900 392 L CB 0.162 42.247 42.059 0.043 0.000 1.144 392 L HN 0.268 nan 8.230 nan 0.000 0.496 393 R N 2.450 122.965 120.500 0.026 0.000 2.707 393 R HA 0.089 4.465 4.340 0.059 0.000 0.270 393 R C 0.439 176.746 176.300 0.012 0.000 1.083 393 R CA -0.563 55.545 56.100 0.015 0.000 1.182 393 R CB 0.111 30.414 30.300 0.006 0.000 1.084 393 R HN 0.658 nan 8.270 nan 0.000 0.528 394 N N -0.796 117.907 118.700 0.006 0.000 2.735 394 N HA -0.177 4.599 4.740 0.059 0.000 0.248 394 N C -1.522 173.995 175.510 0.012 0.000 1.083 394 N CA 1.648 54.702 53.050 0.006 0.000 0.703 394 N CB -0.832 37.658 38.487 0.004 0.000 1.005 394 N HN 0.957 nan 8.380 nan 0.000 0.550 395 T N -5.167 109.397 114.554 0.016 0.000 2.816 395 T HA 0.439 4.824 4.350 0.059 0.000 0.299 395 T C 0.820 175.533 174.700 0.021 0.000 1.230 395 T CA -0.773 61.340 62.100 0.022 0.000 1.007 395 T CB 0.866 69.754 68.868 0.033 0.000 1.289 395 T HN -0.087 nan 8.240 nan 0.000 0.508 396 N N 0.185 118.898 118.700 0.022 0.000 2.519 396 N HA 0.016 4.792 4.740 0.059 0.000 0.186 396 N C 1.447 176.975 175.510 0.030 0.000 1.062 396 N CA 0.603 53.665 53.050 0.020 0.000 0.910 396 N CB -0.446 38.052 38.487 0.019 0.000 0.958 396 N HN 0.556 nan 8.380 nan 0.000 0.445 397 L N -0.094 121.156 121.223 0.044 0.000 2.591 397 L HA 0.187 4.563 4.340 0.059 0.000 0.228 397 L C 2.095 179.004 176.870 0.064 0.000 1.133 397 L CA -0.100 54.781 54.840 0.069 0.000 0.880 397 L CB -0.190 41.928 42.059 0.099 0.000 1.033 397 L HN 0.041 nan 8.230 nan 0.000 0.450 398 A N 0.684 123.524 122.820 0.034 0.000 1.930 398 A HA 0.145 4.501 4.320 0.059 0.000 0.217 398 A C 1.402 178.970 177.584 -0.027 0.000 1.175 398 A CA 1.176 53.221 52.037 0.014 0.000 0.627 398 A CB -0.226 18.776 19.000 0.002 0.000 0.815 398 A HN 0.321 nan 8.150 nan 0.000 0.443 399 A N -1.308 121.488 122.820 -0.040 0.000 2.303 399 A HA 0.523 4.878 4.320 0.059 0.000 0.317 399 A C 0.467 177.975 177.584 -0.127 0.000 1.149 399 A CA -0.223 51.754 52.037 -0.099 0.000 0.822 399 A CB 0.195 19.154 19.000 -0.068 0.000 1.131 399 A HN 0.487 nan 8.150 nan 0.000 0.493 400 N N 0.046 118.575 118.700 -0.286 0.000 2.741 400 N HA -0.215 4.561 4.740 0.059 0.000 0.250 400 N C -0.467 174.969 175.510 -0.125 0.000 1.115 400 N CA 1.436 54.318 53.050 -0.280 0.000 0.724 400 N CB -1.602 36.859 38.487 -0.043 0.000 1.090 400 N HN 1.073 nan 8.380 nan 0.000 0.558 401 F N -2.097 117.916 119.950 0.104 0.000 3.084 401 F HA -0.273 4.290 4.527 0.059 0.000 0.286 401 F C 1.323 177.249 175.800 0.210 0.000 0.855 401 F CA 0.553 58.646 58.000 0.155 0.000 1.091 401 F CB -2.330 36.748 39.000 0.129 0.000 1.177 401 F HN 0.119 nan 8.300 nan 0.000 0.542 402 N N 0.880 119.719 118.700 0.232 0.000 2.137 402 N HA -0.162 4.613 4.740 0.059 0.000 0.190 402 N C 2.199 177.803 175.510 0.156 0.000 1.017 402 N CA 1.547 54.696 53.050 0.166 0.000 0.859 402 N CB -0.620 37.920 38.487 0.089 0.000 1.002 402 N HN 0.639 nan 8.380 nan 0.000 0.428 403 G N 0.432 109.357 108.800 0.209 0.000 2.432 403 G HA2 -0.240 3.755 3.960 0.059 0.000 0.219 403 G HA3 -0.240 3.755 3.960 0.059 0.000 0.219 403 G C 1.328 176.368 174.900 0.232 0.000 1.135 403 G CA 0.460 45.711 45.100 0.251 0.000 0.767 403 G HN 0.414 nan 8.290 nan 0.000 0.550 404 Q N -0.236 119.710 119.800 0.242 0.000 2.360 404 Q HA 0.070 4.445 4.340 0.059 0.000 0.202 404 Q C 0.424 176.309 176.000 -0.192 0.000 0.915 404 Q CA -0.383 55.481 55.803 0.102 0.000 0.943 404 Q CB 0.245 29.188 28.738 0.341 0.000 1.064 404 Q HN 0.282 nan 8.270 nan 0.000 0.511 405 N N 1.478 120.066 118.700 -0.187 0.000 2.402 405 N HA -0.021 4.754 4.740 0.059 0.000 0.252 405 N C 0.677 175.810 175.510 -0.629 0.000 1.118 405 N CA 0.284 52.980 53.050 -0.589 0.000 0.945 405 N CB 1.216 39.489 38.487 -0.358 0.000 1.147 405 N HN 0.106 nan 8.380 nan 0.000 0.495 406 T N 0.427 114.432 114.554 -0.915 0.000 3.072 406 T HA 0.001 4.387 4.350 0.059 0.000 0.266 406 T C 1.039 175.482 174.700 -0.429 0.000 1.127 406 T CA 0.939 62.475 62.100 -0.940 0.000 1.107 406 T CB 0.074 68.156 68.868 -1.310 0.000 0.910 406 T HN 0.529 nan 8.240 nan 0.000 0.513 407 E N 0.323 120.302 120.200 -0.368 0.000 2.166 407 E HA 0.222 4.607 4.350 0.059 0.000 0.192 407 E C 1.941 178.456 176.600 -0.143 0.000 0.967 407 E CA 0.348 56.623 56.400 -0.209 0.000 0.840 407 E CB 0.050 29.627 29.700 -0.204 0.000 0.795 407 E HN 0.493 nan 8.360 nan 0.000 0.470 408 I N 1.229 121.704 120.570 -0.159 0.000 2.339 408 I HA -0.126 4.079 4.170 0.059 0.000 0.245 408 I C 1.377 177.475 176.117 -0.032 0.000 1.096 408 I CA 0.538 61.791 61.300 -0.078 0.000 1.408 408 I CB 0.153 38.118 38.000 -0.059 0.000 1.092 408 I HN -0.033 nan 8.210 nan 0.000 0.423 409 N N 1.948 120.636 118.700 -0.020 0.000 3.052 409 N HA -0.042 4.733 4.740 0.059 0.000 0.302 409 N C 0.703 176.282 175.510 0.116 0.000 1.332 409 N CA -0.027 53.066 53.050 0.072 0.000 1.129 409 N CB -0.543 38.044 38.487 0.166 0.000 1.436 409 N HN 0.273 nan 8.380 nan 0.000 0.536 410 N N 0.071 118.797 118.700 0.043 0.000 2.550 410 N HA -0.104 4.672 4.740 0.059 0.000 0.186 410 N C 0.841 176.383 175.510 0.053 0.000 1.110 410 N CA 0.996 54.074 53.050 0.046 0.000 0.912 410 N CB -0.106 38.381 38.487 0.000 0.000 0.968 410 N HN 0.314 nan 8.380 nan 0.000 0.448 411 M N -0.727 118.890 119.600 0.028 0.000 2.502 411 M HA 0.172 4.687 4.480 0.059 0.000 0.243 411 M C 0.543 176.806 176.300 -0.062 0.000 1.130 411 M CA 0.309 55.606 55.300 -0.005 0.000 1.055 411 M CB -0.199 32.398 32.600 -0.005 0.000 1.457 411 M HN 0.191 nan 8.290 nan 0.000 0.488 412 N N 0.079 118.704 118.700 -0.126 0.000 2.236 412 N HA 0.193 4.969 4.740 0.059 0.000 0.196 412 N C -0.927 174.078 175.510 -0.843 0.000 1.114 412 N CA 0.290 53.074 53.050 -0.442 0.000 0.859 412 N CB 0.833 38.982 38.487 -0.563 0.000 0.982 412 N HN 0.149 nan 8.380 nan 0.000 0.493 413 F N -0.408 119.457 119.950 -0.143 0.000 2.581 413 F HA 0.319 4.881 4.527 0.059 0.000 0.311 413 F C -0.135 175.669 175.800 0.007 0.000 1.113 413 F CA -0.772 57.148 58.000 -0.132 0.000 0.935 413 F CB 2.001 40.761 39.000 -0.400 0.000 1.232 413 F HN -0.387 nan 8.300 nan 0.000 0.445 414 T N 2.473 117.171 114.554 0.240 0.000 2.864 414 T HA 0.233 4.618 4.350 0.059 0.000 0.310 414 T C -0.413 174.398 174.700 0.186 0.000 1.040 414 T CA -0.832 61.368 62.100 0.166 0.000 0.977 414 T CB 0.939 69.836 68.868 0.047 0.000 0.976 414 T HN 0.461 nan 8.240 nan 0.000 0.459 415 K N 3.091 123.599 120.400 0.180 0.000 2.448 415 K HA 0.228 4.583 4.320 0.059 0.000 0.278 415 K C -0.636 175.886 176.600 -0.130 0.000 1.009 415 K CA -0.489 55.745 56.287 -0.088 0.000 0.995 415 K CB 0.290 32.751 32.500 -0.066 0.000 0.917 415 K HN 0.231 nan 8.250 nan 0.000 0.481 416 L N 4.952 126.028 121.223 -0.245 0.000 2.289 416 L HA 0.276 4.651 4.340 0.059 0.000 0.285 416 L C 0.134 176.956 176.870 -0.079 0.000 1.049 416 L CA 0.120 54.857 54.840 -0.170 0.000 0.804 416 L CB 0.717 42.551 42.059 -0.375 0.000 1.195 416 L HN 0.793 nan 8.230 nan 0.000 0.428 417 K N 0.000 120.410 120.400 0.016 0.000 2.780 417 K HA 0.000 4.355 4.320 0.059 0.000 0.191 417 K CA 0.000 56.312 56.287 0.041 0.000 0.838 417 K CB 0.000 32.566 32.500 0.111 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543