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 1dc4_1_B DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLXDADY XAYXLKYDST DATA SEQUENCE HGRFDGTVEV KDGHLIVNGK KIRVTAERDP ANLKWDEVGV DVVAEATGLF DATA SEQUENCE LTDETARKHI TAGAKKVVXT GPKDNTPXFV KGANFDKYAX GQDIVSNASC DATA SEQUENCE TTNCLAPLAK VINDNFGIIE GLXTTVHATT ATQKTVDGPS HKDWRGGRGA DATA SEQUENCE SQNIIPSSTG AAKAVGKVLP ELNGKLTGXA FRVPTPNVSV VDLTVRLEKA DATA SEQUENCE ATYEQIKAAV KAAAEGEXKG VLGYTEDDVV STDFNGEVCT SVFDAKAGIA DATA SEQUENCE LNDNFVKLVS WYDNETGYSN KVLDLIAHIS K 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.684 174.700 -0.027 0.000 1.109 0 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 0 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 1 I N 2.848 123.397 120.570 -0.035 0.000 2.441 1 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 1 I C 0.282 176.371 176.117 -0.046 0.000 1.049 1 I CA -0.377 60.896 61.300 -0.044 0.000 1.381 1 I CB 0.631 38.597 38.000 -0.056 0.000 1.409 1 I HN 0.208 nan 8.210 nan 0.000 0.523 2 K N 4.947 125.319 120.400 -0.046 0.000 2.262 2 K HA 0.561 4.881 4.320 -0.000 0.000 0.282 2 K C -0.968 175.587 176.600 -0.075 0.000 1.066 2 K CA -0.240 56.023 56.287 -0.041 0.000 0.901 2 K CB 1.118 33.604 32.500 -0.022 0.000 1.089 2 K HN 0.350 nan 8.250 nan 0.000 0.476 3 V N 1.884 121.756 119.914 -0.071 0.000 2.628 3 V HA 0.728 4.848 4.120 -0.000 0.000 0.306 3 V C 0.296 176.327 176.094 -0.105 0.000 1.045 3 V CA -0.994 61.235 62.300 -0.119 0.000 0.905 3 V CB 2.098 33.865 31.823 -0.093 0.000 0.997 3 V HN 0.804 nan 8.190 nan 0.000 0.436 4 G N 3.618 112.260 108.800 -0.263 0.000 2.513 4 G HA2 0.747 4.707 3.960 -0.000 0.000 0.317 4 G HA3 0.747 4.707 3.960 -0.000 0.000 0.317 4 G C -1.142 173.629 174.900 -0.215 0.000 1.277 4 G CA -0.563 44.402 45.100 -0.225 0.000 0.955 4 G HN 0.587 nan 8.290 nan 0.000 0.484 5 I N 1.497 122.112 120.570 0.074 0.000 2.359 5 I HA 0.235 4.405 4.170 -0.000 0.000 0.294 5 I C -0.313 175.963 176.117 0.266 0.000 0.987 5 I CA -0.837 60.545 61.300 0.137 0.000 1.225 5 I CB 2.067 40.206 38.000 0.233 0.000 1.366 5 I HN 0.350 nan 8.210 nan 0.000 0.466 6 N N 4.842 123.694 118.700 0.255 0.000 2.621 6 N HA 0.610 5.350 4.740 -0.000 0.000 0.237 6 N C -0.555 175.139 175.510 0.306 0.000 0.997 6 N CA -0.062 53.211 53.050 0.372 0.000 0.918 6 N CB 0.998 39.796 38.487 0.517 0.000 1.122 6 N HN 0.858 nan 8.380 nan 0.000 0.510 7 G N 2.522 111.493 108.800 0.285 0.000 3.306 7 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.672 7 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.672 7 G C -0.834 174.245 174.900 0.298 0.000 1.212 7 G CA -0.872 44.376 45.100 0.247 0.000 1.150 7 G HN 0.386 nan 8.290 nan 0.000 0.509 8 F N 3.401 123.389 119.950 0.062 0.000 2.898 8 F HA 0.480 5.007 4.527 0.000 0.000 0.290 8 F C 1.376 177.183 175.800 0.012 0.000 1.195 8 F CA -0.187 57.826 58.000 0.022 0.000 1.387 8 F CB -0.006 38.978 39.000 -0.026 0.000 0.976 8 F HN 0.661 nan 8.300 nan 0.000 0.510 9 G N 0.400 109.211 108.800 0.019 0.000 2.489 9 G HA2 0.091 4.051 3.960 -0.000 0.000 0.271 9 G HA3 0.091 4.051 3.960 -0.000 0.000 0.271 9 G C 1.160 175.997 174.900 -0.106 0.000 1.427 9 G CA -0.396 44.684 45.100 -0.034 0.000 1.057 9 G HN 0.084 nan 8.290 nan 0.000 0.532 10 R N -0.827 119.646 120.500 -0.044 0.000 2.112 10 R HA -0.131 4.209 4.340 -0.000 0.000 0.242 10 R C 2.481 178.776 176.300 -0.009 0.000 1.137 10 R CA 1.063 57.148 56.100 -0.025 0.000 0.944 10 R CB -1.025 29.293 30.300 0.029 0.000 0.857 10 R HN 0.473 nan 8.270 nan 0.000 0.435 11 I N -0.034 120.560 120.570 0.040 0.000 2.142 11 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 11 I C 2.468 178.627 176.117 0.071 0.000 1.078 11 I CA 1.779 63.135 61.300 0.094 0.000 1.343 11 I CB -1.840 36.251 38.000 0.152 0.000 1.046 11 I HN 0.253 nan 8.210 nan 0.000 0.405 12 G N 1.217 110.049 108.800 0.053 0.000 2.469 12 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 12 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 12 G C 1.827 176.730 174.900 0.006 0.000 1.136 12 G CA 0.497 45.655 45.100 0.097 0.000 0.759 12 G HN 0.380 nan 8.290 nan 0.000 0.562 13 R N -0.234 120.087 120.500 -0.299 0.000 2.090 13 R HA 0.081 4.421 4.340 -0.000 0.000 0.228 13 R C 2.357 178.651 176.300 -0.010 0.000 1.110 13 R CA 0.792 56.658 56.100 -0.390 0.000 0.973 13 R CB -0.298 29.626 30.300 -0.625 0.000 0.869 13 R HN 0.303 nan 8.270 nan 0.000 0.440 14 I N 0.657 121.229 120.570 0.002 0.000 2.500 14 I HA -0.121 4.049 4.170 -0.000 0.000 0.252 14 I C 2.400 178.556 176.117 0.065 0.000 1.142 14 I CA 0.816 62.129 61.300 0.021 0.000 1.451 14 I CB -0.861 37.128 38.000 -0.017 0.000 1.093 14 I HN -0.095 nan 8.210 nan 0.000 0.430 15 V N 1.041 121.014 119.914 0.098 0.000 2.343 15 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 15 V C 2.405 178.575 176.094 0.128 0.000 1.051 15 V CA 1.782 64.140 62.300 0.096 0.000 1.036 15 V CB -0.678 31.211 31.823 0.111 0.000 0.654 15 V HN 0.276 nan 8.190 nan 0.000 0.451 16 F N 1.276 121.272 119.950 0.077 0.000 2.046 16 F HA -0.246 4.281 4.527 -0.000 0.000 0.297 16 F C 2.679 178.556 175.800 0.128 0.000 1.123 16 F CA 2.053 60.127 58.000 0.123 0.000 1.199 16 F CB -0.317 38.803 39.000 0.200 0.000 0.972 16 F HN -0.032 nan 8.300 nan 0.000 0.474 17 R N 0.356 121.037 120.500 0.302 0.000 2.096 17 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 17 R C 2.411 178.712 176.300 0.002 0.000 1.139 17 R CA 1.477 57.705 56.100 0.214 0.000 0.952 17 R CB -1.180 29.247 30.300 0.211 0.000 0.854 17 R HN 0.462 nan 8.270 nan 0.000 0.436 18 A N 1.435 124.246 122.820 -0.015 0.000 1.883 18 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 18 A C 2.445 179.983 177.584 -0.077 0.000 1.186 18 A CA 1.761 53.770 52.037 -0.047 0.000 0.624 18 A CB -0.727 18.255 19.000 -0.031 0.000 0.822 18 A HN 0.421 nan 8.150 nan 0.000 0.444 19 A N -1.085 121.671 122.820 -0.106 0.000 1.978 19 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 19 A C 2.036 179.519 177.584 -0.167 0.000 1.170 19 A CA 1.749 53.703 52.037 -0.139 0.000 0.636 19 A CB -0.499 18.399 19.000 -0.171 0.000 0.810 19 A HN 0.526 nan 8.150 nan 0.000 0.448 20 Q N 0.015 119.688 119.800 -0.213 0.000 2.152 20 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 20 Q C 1.829 177.768 176.000 -0.101 0.000 0.985 20 Q CA 2.003 57.708 55.803 -0.163 0.000 0.863 20 Q CB -0.397 28.273 28.738 -0.112 0.000 0.904 20 Q HN 0.676 nan 8.270 nan 0.000 0.422 21 K N 0.190 120.535 120.400 -0.091 0.000 2.211 21 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 21 K C 0.958 177.524 176.600 -0.057 0.000 1.050 21 K CA 0.449 56.694 56.287 -0.069 0.000 0.945 21 K CB 0.094 32.556 32.500 -0.063 0.000 0.732 21 K HN 0.112 nan 8.250 nan 0.000 0.451 22 R N 0.072 120.535 120.500 -0.061 0.000 2.822 22 R HA 0.067 4.407 4.340 -0.000 0.000 0.277 22 R C 1.048 177.322 176.300 -0.044 0.000 1.102 22 R CA 0.776 56.847 56.100 -0.049 0.000 1.207 22 R CB 0.431 30.701 30.300 -0.051 0.000 1.139 22 R HN 0.220 nan 8.270 nan 0.000 0.557 23 S N -1.799 113.880 115.700 -0.034 0.000 2.651 23 S HA -0.040 4.430 4.470 -0.000 0.000 0.259 23 S C 0.803 175.387 174.600 -0.026 0.000 1.073 23 S CA -0.028 58.155 58.200 -0.028 0.000 1.090 23 S CB 0.218 63.404 63.200 -0.022 0.000 1.042 23 S HN 0.669 nan 8.310 nan 0.000 0.581 24 D N 2.121 122.505 120.400 -0.027 0.000 2.271 24 D HA 0.140 4.780 4.640 -0.000 0.000 0.206 24 D C 0.837 177.117 176.300 -0.032 0.000 0.967 24 D CA 0.287 54.272 54.000 -0.025 0.000 0.867 24 D CB -0.069 40.719 40.800 -0.020 0.000 0.960 24 D HN 0.494 nan 8.370 nan 0.000 0.509 25 I N -0.249 120.297 120.570 -0.040 0.000 2.797 25 I HA 0.507 4.677 4.170 -0.000 0.000 0.307 25 I C -0.461 175.624 176.117 -0.053 0.000 1.033 25 I CA -0.923 60.349 61.300 -0.048 0.000 1.071 25 I CB 2.092 40.060 38.000 -0.053 0.000 1.255 25 I HN -0.230 nan 8.210 nan 0.000 0.445 26 E N 3.539 123.710 120.200 -0.049 0.000 2.291 26 E HA 0.433 4.783 4.350 -0.000 0.000 0.276 26 E C -1.344 175.240 176.600 -0.027 0.000 0.896 26 E CA -0.652 55.722 56.400 -0.044 0.000 0.774 26 E CB 2.683 32.368 29.700 -0.025 0.000 1.227 26 E HN 0.358 nan 8.360 nan 0.000 0.413 27 I N 4.279 124.837 120.570 -0.019 0.000 2.371 27 I HA 0.078 4.248 4.170 -0.000 0.000 0.290 27 I C 1.256 177.428 176.117 0.092 0.000 1.028 27 I CA -0.036 61.301 61.300 0.061 0.000 1.345 27 I CB 0.831 38.933 38.000 0.170 0.000 1.407 27 I HN 0.500 nan 8.210 nan 0.000 0.501 28 V N 2.641 122.606 119.914 0.084 0.000 3.572 28 V HA 0.665 4.784 4.120 -0.000 0.000 0.260 28 V C 0.512 176.661 176.094 0.090 0.000 1.324 28 V CA 0.376 62.721 62.300 0.075 0.000 1.068 28 V CB 0.650 32.505 31.823 0.053 0.000 0.837 28 V HN 0.760 nan 8.190 nan 0.000 0.450 29 A N 0.049 122.954 122.820 0.142 0.000 2.587 29 A HA 0.895 5.215 4.320 -0.000 0.000 0.293 29 A C -1.301 176.401 177.584 0.198 0.000 1.087 29 A CA -0.616 51.526 52.037 0.175 0.000 0.692 29 A CB 1.864 21.057 19.000 0.323 0.000 1.291 29 A HN 0.340 nan 8.150 nan 0.000 0.407 30 I N 1.194 121.836 120.570 0.120 0.000 2.610 30 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 30 I C -0.933 175.217 176.117 0.056 0.000 1.163 30 I CA -0.545 60.796 61.300 0.068 0.000 1.044 30 I CB 2.508 40.383 38.000 -0.209 0.000 1.251 30 I HN 0.745 nan 8.210 nan 0.000 0.424 31 N N 3.979 122.773 118.700 0.156 0.000 2.321 31 N HA 0.652 5.392 4.740 -0.000 0.000 0.299 31 N C -1.664 173.922 175.510 0.127 0.000 1.048 31 N CA -0.101 53.016 53.050 0.112 0.000 0.836 31 N CB 1.476 40.045 38.487 0.135 0.000 1.269 31 N HN 0.569 nan 8.380 nan 0.000 0.486 32 D N 1.333 121.784 120.400 0.087 0.000 2.951 32 D HA 0.100 4.740 4.640 -0.000 0.000 0.262 32 D C -1.230 175.122 176.300 0.086 0.000 1.110 32 D CA -0.488 53.580 54.000 0.114 0.000 0.724 32 D CB 0.722 41.609 40.800 0.145 0.000 1.516 32 D HN 0.414 nan 8.370 nan 0.000 0.447 33 L N 2.722 124.006 121.223 0.102 0.000 2.416 33 L HA 0.349 4.689 4.340 -0.000 0.000 0.243 33 L C -0.170 176.772 176.870 0.119 0.000 1.373 33 L CA 0.272 55.168 54.840 0.093 0.000 1.227 33 L CB -1.100 41.013 42.059 0.089 0.000 1.428 33 L HN 0.161 nan 8.230 nan 0.000 0.425 37 A N 0.525 123.343 122.820 -0.003 0.000 1.997 37 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 37 A C 1.492 179.088 177.584 0.019 0.000 1.172 37 A CA 2.427 54.449 52.037 -0.026 0.000 0.645 37 A CB -0.657 18.326 19.000 -0.029 0.000 0.813 37 A HN 0.561 nan 8.150 nan 0.000 0.454 38 D N -1.813 118.622 120.400 0.059 0.000 2.077 38 D HA -0.051 4.589 4.640 -0.000 0.000 0.193 38 D C 1.050 177.476 176.300 0.210 0.000 0.989 38 D CA 1.042 55.104 54.000 0.103 0.000 0.831 38 D CB -0.342 40.505 40.800 0.078 0.000 0.979 38 D HN 0.425 nan 8.370 nan 0.000 0.449 45 K N -0.407 119.855 120.400 -0.230 0.000 2.031 45 K HA 0.066 4.386 4.320 -0.000 0.000 0.205 45 K C -0.468 175.851 176.600 -0.468 0.000 1.049 45 K CA 1.443 57.516 56.287 -0.357 0.000 0.939 45 K CB 0.020 32.196 32.500 -0.540 0.000 0.717 45 K HN 0.220 nan 8.250 nan 0.000 0.438 46 Y N -0.080 120.112 120.300 -0.180 0.000 2.429 46 Y HA 0.310 4.860 4.550 -0.000 0.000 0.342 46 Y C -0.536 175.276 175.900 -0.146 0.000 1.004 46 Y CA -1.286 56.715 58.100 -0.165 0.000 1.075 46 Y CB 1.650 39.949 38.460 -0.268 0.000 1.214 46 Y HN -0.087 nan 8.280 nan 0.000 0.455 47 D N 0.731 121.196 120.400 0.109 0.000 2.616 47 D HA 0.167 4.807 4.640 -0.000 0.000 0.238 47 D C -0.145 176.184 176.300 0.048 0.000 1.354 47 D CA -0.061 53.978 54.000 0.064 0.000 0.970 47 D CB 1.831 42.694 40.800 0.104 0.000 1.369 47 D HN 0.593 nan 8.370 nan 0.000 0.585 48 S N 1.539 117.249 115.700 0.017 0.000 2.400 48 S HA -0.127 4.343 4.470 -0.000 0.000 0.232 48 S C 1.733 176.301 174.600 -0.054 0.000 1.025 48 S CA 1.343 59.540 58.200 -0.006 0.000 0.993 48 S CB 0.154 63.351 63.200 -0.005 0.000 0.808 48 S HN 0.562 nan 8.310 nan 0.000 0.478 49 T N 0.406 114.890 114.554 -0.116 0.000 2.939 49 T HA 0.048 4.398 4.350 -0.000 0.000 0.254 49 T C 1.146 175.594 174.700 -0.419 0.000 1.041 49 T CA 0.721 62.640 62.100 -0.303 0.000 1.142 49 T CB -0.119 68.471 68.868 -0.463 0.000 0.874 49 T HN 0.482 nan 8.240 nan 0.000 0.452 50 H N 0.135 119.216 119.070 0.018 0.000 2.755 50 H HA 0.459 5.015 4.556 -0.000 0.000 0.273 50 H C 1.338 176.678 175.328 0.019 0.000 1.055 50 H CA 0.450 56.508 56.048 0.017 0.000 1.191 50 H CB 0.337 30.113 29.762 0.023 0.000 1.536 50 H HN 0.487 nan 8.280 nan 0.000 0.529 51 G N 1.759 110.621 108.800 0.103 0.000 2.756 51 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.678 51 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.678 51 G C -0.494 174.467 174.900 0.102 0.000 1.349 51 G CA -0.945 44.209 45.100 0.090 0.000 0.847 51 G HN 0.293 nan 8.290 nan 0.000 0.548 52 R N -0.683 119.869 120.500 0.087 0.000 2.590 52 R HA 0.318 4.658 4.340 -0.000 0.000 0.274 52 R C 0.629 176.962 176.300 0.054 0.000 1.061 52 R CA -0.220 55.909 56.100 0.048 0.000 1.081 52 R CB 0.419 30.734 30.300 0.025 0.000 0.984 52 R HN 0.535 nan 8.270 nan 0.000 0.448 53 F N 2.416 122.316 119.950 -0.083 0.000 2.608 53 F HA -0.109 4.418 4.527 0.000 0.000 0.380 53 F C 0.507 176.293 175.800 -0.023 0.000 1.083 53 F CA 0.036 58.017 58.000 -0.030 0.000 1.266 53 F CB 0.321 39.305 39.000 -0.027 0.000 1.076 53 F HN 0.436 nan 8.300 nan 0.000 0.574 54 D N 4.830 124.802 120.400 -0.714 0.000 2.468 54 D HA 0.522 5.162 4.640 -0.000 0.000 0.218 54 D C 0.070 175.975 176.300 -0.657 0.000 1.155 54 D CA 0.735 54.433 54.000 -0.503 0.000 0.924 54 D CB 0.045 40.638 40.800 -0.346 0.000 1.029 54 D HN 0.923 nan 8.370 nan 0.000 0.515 55 G N 1.426 110.088 108.800 -0.231 0.000 2.356 55 G HA2 0.284 4.244 3.960 -0.000 0.000 0.288 55 G HA3 0.284 4.244 3.960 -0.000 0.000 0.288 55 G C -0.718 174.390 174.900 0.347 0.000 1.302 55 G CA -0.288 44.847 45.100 0.058 0.000 0.887 55 G HN 0.530 nan 8.290 nan 0.000 0.521 56 T N -1.861 112.890 114.554 0.330 0.000 2.799 56 T HA 0.680 5.030 4.350 -0.000 0.000 0.286 56 T C -0.510 174.289 174.700 0.166 0.000 0.973 56 T CA -0.597 61.631 62.100 0.213 0.000 1.035 56 T CB 1.584 70.527 68.868 0.126 0.000 0.932 56 T HN 1.336 nan 8.240 nan 0.000 0.469 57 V N 3.800 123.751 119.914 0.062 0.000 2.447 57 V HA 0.604 4.724 4.120 -0.000 0.000 0.292 57 V C -0.332 175.754 176.094 -0.014 0.000 1.021 57 V CA -0.740 61.529 62.300 -0.051 0.000 0.850 57 V CB 1.142 32.852 31.823 -0.189 0.000 1.005 57 V HN 1.094 nan 8.190 nan 0.000 0.426 58 E N 3.657 123.855 120.200 -0.003 0.000 2.292 58 E HA 0.622 4.972 4.350 -0.000 0.000 0.272 58 E C -1.854 174.750 176.600 0.007 0.000 0.881 58 E CA -0.743 55.664 56.400 0.012 0.000 0.754 58 E CB 2.884 32.601 29.700 0.027 0.000 1.201 58 E HN 0.469 nan 8.360 nan 0.000 0.425 59 V N 5.108 125.028 119.914 0.010 0.000 2.259 59 V HA 0.361 4.481 4.120 -0.000 0.000 0.267 59 V C -0.814 175.286 176.094 0.009 0.000 1.051 59 V CA -0.346 61.958 62.300 0.007 0.000 0.830 59 V CB 0.412 32.237 31.823 0.004 0.000 1.080 59 V HN 0.640 nan 8.190 nan 0.000 0.467 60 K N 5.195 125.606 120.400 0.018 0.000 2.240 60 K HA 0.342 4.662 4.320 -0.000 0.000 0.271 60 K C -0.168 176.436 176.600 0.007 0.000 1.018 60 K CA -0.264 56.032 56.287 0.015 0.000 0.874 60 K CB 0.616 33.132 32.500 0.026 0.000 1.098 60 K HN 0.765 nan 8.250 nan 0.000 0.458 61 D N 3.785 124.170 120.400 -0.025 0.000 2.737 61 D HA -0.147 4.493 4.640 -0.000 0.000 0.243 61 D C 0.520 176.699 176.300 -0.201 0.000 1.109 61 D CA 1.190 55.149 54.000 -0.068 0.000 0.702 61 D CB -0.954 39.836 40.800 -0.018 0.000 1.068 61 D HN 1.140 nan 8.370 nan 0.000 0.432 62 G N 0.213 108.900 108.800 -0.188 0.000 2.186 62 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.266 62 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.266 62 G C 0.194 174.864 174.900 -0.384 0.000 0.982 62 G CA 1.170 46.096 45.100 -0.290 0.000 0.670 62 G HN 0.665 nan 8.290 nan 0.000 0.533 63 H N -1.348 117.709 119.070 -0.021 0.000 2.690 63 H HA 0.601 5.157 4.556 -0.000 0.000 0.368 63 H C 0.031 175.338 175.328 -0.035 0.000 1.150 63 H CA -1.242 54.788 56.048 -0.030 0.000 1.174 63 H CB 1.501 31.254 29.762 -0.016 0.000 1.684 63 H HN 0.068 nan 8.280 nan 0.000 0.538 64 L N 2.430 123.706 121.223 0.088 0.000 2.452 64 L HA 0.130 4.470 4.340 -0.000 0.000 0.267 64 L C 0.119 177.009 176.870 0.033 0.000 1.188 64 L CA 0.187 55.029 54.840 0.004 0.000 0.821 64 L CB 0.217 42.225 42.059 -0.085 0.000 1.102 64 L HN 0.455 nan 8.230 nan 0.000 0.470 65 I N 3.877 124.460 120.570 0.021 0.000 2.595 65 I HA 0.206 4.376 4.170 -0.000 0.000 0.276 65 I C -0.808 175.338 176.117 0.048 0.000 1.109 65 I CA -0.344 60.982 61.300 0.044 0.000 1.084 65 I CB 1.215 39.241 38.000 0.044 0.000 1.206 65 I HN 0.069 nan 8.210 nan 0.000 0.486 66 V N 5.651 125.617 119.914 0.086 0.000 2.350 66 V HA 0.384 4.504 4.120 -0.000 0.000 0.276 66 V C 0.761 176.960 176.094 0.176 0.000 1.028 66 V CA -0.621 61.761 62.300 0.135 0.000 0.860 66 V CB 0.997 32.983 31.823 0.271 0.000 0.990 66 V HN 0.753 nan 8.190 nan 0.000 0.453 67 N N 4.378 123.193 118.700 0.192 0.000 2.716 67 N HA -0.243 4.497 4.740 -0.000 0.000 0.250 67 N C 1.175 176.746 175.510 0.102 0.000 1.033 67 N CA 1.570 54.717 53.050 0.161 0.000 0.727 67 N CB -1.032 37.563 38.487 0.179 0.000 0.950 67 N HN 1.451 nan 8.380 nan 0.000 0.541 68 G N -0.842 108.010 108.800 0.086 0.000 3.757 68 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.215 68 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.215 68 G C 0.067 175.003 174.900 0.060 0.000 1.411 68 G CA 0.457 45.594 45.100 0.063 0.000 0.896 68 G HN 0.478 nan 8.290 nan 0.000 0.581 69 K N 1.938 122.377 120.400 0.065 0.000 2.524 69 K HA 0.211 4.531 4.320 -0.000 0.000 0.279 69 K C 0.537 177.175 176.600 0.065 0.000 0.993 69 K CA 0.444 56.767 56.287 0.059 0.000 1.030 69 K CB 0.606 33.143 32.500 0.061 0.000 0.891 69 K HN 0.469 nan 8.250 nan 0.000 0.488 70 K N 4.039 124.467 120.400 0.047 0.000 2.227 70 K HA 0.186 4.506 4.320 -0.000 0.000 0.280 70 K C -0.781 175.833 176.600 0.025 0.000 1.041 70 K CA -0.468 55.842 56.287 0.039 0.000 0.905 70 K CB 0.535 33.052 32.500 0.027 0.000 1.068 70 K HN 0.332 nan 8.250 nan 0.000 0.470 71 I N 3.379 123.965 120.570 0.026 0.000 2.525 71 I HA 0.310 4.480 4.170 -0.000 0.000 0.301 71 I C 0.167 176.240 176.117 -0.073 0.000 0.992 71 I CA -0.637 60.669 61.300 0.009 0.000 1.162 71 I CB 1.604 39.632 38.000 0.047 0.000 1.332 71 I HN 0.506 nan 8.210 nan 0.000 0.458 72 R N 5.900 126.331 120.500 -0.115 0.000 2.229 72 R HA 0.517 4.857 4.340 -0.000 0.000 0.332 72 R C -1.224 175.034 176.300 -0.069 0.000 0.989 72 R CA -0.438 55.502 56.100 -0.267 0.000 0.842 72 R CB 1.030 31.179 30.300 -0.252 0.000 1.119 72 R HN 0.563 nan 8.270 nan 0.000 0.456 73 V N 2.018 121.979 119.914 0.079 0.000 2.617 73 V HA 0.730 4.850 4.120 -0.000 0.000 0.298 73 V C 0.023 176.162 176.094 0.074 0.000 1.048 73 V CA -0.136 62.199 62.300 0.059 0.000 0.964 73 V CB 1.490 33.340 31.823 0.044 0.000 1.004 73 V HN 0.975 nan 8.190 nan 0.000 0.466 74 T N 0.664 115.223 114.554 0.008 0.000 2.590 74 T HA 0.906 5.256 4.350 -0.000 0.000 0.282 74 T C -0.227 174.469 174.700 -0.006 0.000 0.989 74 T CA -0.537 61.558 62.100 -0.007 0.000 1.091 74 T CB 1.541 70.366 68.868 -0.072 0.000 1.460 74 T HN 2.283 nan 8.240 nan 0.000 0.499 75 A N 0.980 123.791 122.820 -0.014 0.000 2.475 75 A HA 0.581 4.901 4.320 -0.000 0.000 0.300 75 A C -1.354 176.229 177.584 -0.002 0.000 1.089 75 A CA -0.664 51.379 52.037 0.010 0.000 0.948 75 A CB 0.612 19.622 19.000 0.018 0.000 1.508 75 A HN 0.550 nan 8.150 nan 0.000 0.385 76 E N 1.853 122.055 120.200 0.003 0.000 2.279 76 E HA 0.273 4.623 4.350 -0.000 0.000 0.252 76 E C 0.561 177.184 176.600 0.038 0.000 0.894 76 E CA -0.650 55.741 56.400 -0.014 0.000 0.785 76 E CB 1.378 31.028 29.700 -0.083 0.000 1.237 76 E HN 0.694 nan 8.360 nan 0.000 0.418 77 R N 0.695 121.224 120.500 0.048 0.000 2.200 77 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 77 R C 0.310 176.679 176.300 0.115 0.000 1.127 77 R CA 1.027 57.182 56.100 0.092 0.000 0.989 77 R CB 0.117 30.457 30.300 0.067 0.000 0.869 77 R HN 0.216 nan 8.270 nan 0.000 0.459 78 D N -0.115 120.305 120.400 0.032 0.000 2.462 78 D HA 0.131 4.771 4.640 -0.000 0.000 0.245 78 D C -1.790 174.427 176.300 -0.138 0.000 1.122 78 D CA -2.726 51.252 54.000 -0.037 0.000 0.864 78 D CB 1.648 42.424 40.800 -0.041 0.000 1.098 78 D HN -0.236 nan 8.370 nan 0.000 0.541 79 P HA -0.192 nan 4.420 nan 0.000 0.218 79 P C 1.244 178.364 177.300 -0.299 0.000 1.146 79 P CA 0.910 63.800 63.100 -0.350 0.000 0.813 79 P CB 0.149 31.383 31.700 -0.775 0.000 0.778 80 A N 1.225 123.887 122.820 -0.264 0.000 2.009 80 A HA -0.217 4.103 4.320 -0.000 0.000 0.222 80 A C 1.310 178.811 177.584 -0.138 0.000 1.175 80 A CA 2.271 54.203 52.037 -0.174 0.000 0.651 80 A CB -1.567 17.356 19.000 -0.129 0.000 0.815 80 A HN 0.495 nan 8.150 nan 0.000 0.459 81 N N -1.183 117.423 118.700 -0.157 0.000 2.535 81 N HA 0.420 5.160 4.740 -0.000 0.000 0.294 81 N C 0.111 175.480 175.510 -0.236 0.000 1.408 81 N CA -0.207 52.751 53.050 -0.153 0.000 0.927 81 N CB -0.008 38.414 38.487 -0.109 0.000 1.276 81 N HN 0.282 nan 8.380 nan 0.000 0.505 82 L N -0.044 120.949 121.223 -0.383 0.000 2.552 82 L HA 0.128 4.468 4.340 -0.000 0.000 0.227 82 L C 0.376 176.871 176.870 -0.625 0.000 1.146 82 L CA 0.102 54.530 54.840 -0.687 0.000 0.858 82 L CB -0.378 40.863 42.059 -1.364 0.000 0.969 82 L HN 0.247 nan 8.230 nan 0.000 0.451 83 K N -1.293 118.908 120.400 -0.331 0.000 3.071 83 K HA -0.257 4.063 4.320 -0.000 0.000 0.262 83 K C 0.580 177.135 176.600 -0.074 0.000 0.977 83 K CA 0.460 56.656 56.287 -0.152 0.000 0.721 83 K CB -1.562 30.865 32.500 -0.122 0.000 1.293 83 K HN 0.394 nan 8.250 nan 0.000 0.475 84 W N 0.553 121.866 121.300 0.021 0.000 2.342 84 W HA -0.248 4.412 4.660 -0.000 0.000 0.297 84 W C 2.013 178.537 176.519 0.008 0.000 1.213 84 W CA 1.052 58.410 57.345 0.021 0.000 1.251 84 W CB -0.138 29.345 29.460 0.038 0.000 1.136 84 W HN 0.500 nan 8.180 nan 0.000 0.526 85 D N -0.045 120.495 120.400 0.233 0.000 2.264 85 D HA -0.200 4.440 4.640 -0.000 0.000 0.208 85 D C 1.378 177.732 176.300 0.089 0.000 0.966 85 D CA 1.469 55.550 54.000 0.135 0.000 0.864 85 D CB -1.005 39.851 40.800 0.093 0.000 0.933 85 D HN 0.281 nan 8.370 nan 0.000 0.499 86 E N 0.479 120.722 120.200 0.073 0.000 2.077 86 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 86 E C 2.264 178.892 176.600 0.047 0.000 0.989 86 E CA 1.662 58.086 56.400 0.040 0.000 0.800 86 E CB -0.114 29.594 29.700 0.014 0.000 0.746 86 E HN 0.398 nan 8.360 nan 0.000 0.452 87 V N -1.079 118.882 119.914 0.079 0.000 2.951 87 V HA 0.165 4.285 4.120 -0.000 0.000 0.255 87 V C 1.497 177.636 176.094 0.074 0.000 1.088 87 V CA 0.611 62.957 62.300 0.077 0.000 1.109 87 V CB -0.737 31.159 31.823 0.123 0.000 0.724 87 V HN 0.375 nan 8.190 nan 0.000 0.471 88 G N 1.491 110.344 108.800 0.089 0.000 2.248 88 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.263 88 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.263 88 G C 0.016 174.942 174.900 0.042 0.000 1.082 88 G CA 0.184 45.320 45.100 0.060 0.000 0.863 88 G HN 1.505 nan 8.290 nan 0.000 0.495 89 V N -2.284 117.667 119.914 0.061 0.000 2.530 89 V HA 0.635 4.755 4.120 -0.000 0.000 0.282 89 V C 1.041 177.087 176.094 -0.080 0.000 1.048 89 V CA 0.602 62.880 62.300 -0.035 0.000 0.997 89 V CB 1.388 33.132 31.823 -0.131 0.000 0.987 89 V HN 0.194 nan 8.190 nan 0.000 0.477 90 D N 3.393 123.735 120.400 -0.096 0.000 2.113 90 D HA 0.106 4.746 4.640 -0.000 0.000 0.206 90 D C 0.431 176.643 176.300 -0.146 0.000 0.979 90 D CA 1.367 55.311 54.000 -0.092 0.000 0.862 90 D CB 0.071 40.826 40.800 -0.075 0.000 1.013 90 D HN 0.590 nan 8.370 nan 0.000 0.455 91 V N 1.124 120.929 119.914 -0.182 0.000 2.513 91 V HA 0.414 4.534 4.120 -0.000 0.000 0.299 91 V C -0.147 175.741 176.094 -0.344 0.000 1.035 91 V CA -0.931 61.236 62.300 -0.222 0.000 0.889 91 V CB 2.186 33.908 31.823 -0.168 0.000 0.988 91 V HN -0.140 nan 8.190 nan 0.000 0.440 92 V N 3.210 122.868 119.914 -0.426 0.000 2.394 92 V HA 0.603 4.723 4.120 -0.000 0.000 0.282 92 V C 0.628 176.504 176.094 -0.363 0.000 1.031 92 V CA -0.401 61.537 62.300 -0.603 0.000 0.881 92 V CB 1.657 32.911 31.823 -0.948 0.000 0.982 92 V HN 1.041 nan 8.190 nan 0.000 0.451 93 A N 4.070 126.733 122.820 -0.261 0.000 2.666 93 A HA 0.364 4.684 4.320 -0.000 0.000 0.312 93 A C 0.349 177.903 177.584 -0.049 0.000 1.471 93 A CA -0.258 51.716 52.037 -0.104 0.000 1.134 93 A CB -0.229 18.755 19.000 -0.027 0.000 1.129 93 A HN 0.702 nan 8.150 nan 0.000 0.539 94 E N 2.126 122.304 120.200 -0.036 0.000 1.985 94 E HA 0.340 4.690 4.350 -0.000 0.000 0.268 94 E C 0.022 176.716 176.600 0.158 0.000 1.219 94 E CA 0.149 56.609 56.400 0.101 0.000 0.942 94 E CB 0.336 30.140 29.700 0.174 0.000 1.045 94 E HN 0.559 nan 8.360 nan 0.000 0.413 95 A N 3.505 126.432 122.820 0.178 0.000 3.248 95 A HA 0.226 4.546 4.320 -0.000 0.000 0.315 95 A C 0.846 178.520 177.584 0.150 0.000 0.974 95 A CA -0.031 52.103 52.037 0.162 0.000 0.939 95 A CB -0.031 19.064 19.000 0.158 0.000 1.061 95 A HN 0.488 nan 8.150 nan 0.000 0.481 96 T N -4.612 110.019 114.554 0.127 0.000 2.955 96 T HA 0.401 4.751 4.350 -0.000 0.000 0.251 96 T C 1.496 176.177 174.700 -0.032 0.000 1.002 96 T CA 1.061 63.193 62.100 0.053 0.000 0.970 96 T CB 0.084 68.962 68.868 0.017 0.000 1.091 96 T HN 1.855 nan 8.240 nan 0.000 0.495 97 G N 1.449 110.237 108.800 -0.019 0.000 2.168 97 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.263 97 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.263 97 G C 0.659 175.477 174.900 -0.136 0.000 0.977 97 G CA 0.686 45.762 45.100 -0.041 0.000 0.659 97 G HN 0.541 nan 8.290 nan 0.000 0.533 98 L N -1.390 119.638 121.223 -0.324 0.000 2.121 98 L HA 0.323 4.663 4.340 -0.000 0.000 0.200 98 L C 1.181 177.742 176.870 -0.515 0.000 1.077 98 L CA 0.740 55.222 54.840 -0.596 0.000 0.766 98 L CB -0.141 41.189 42.059 -1.215 0.000 0.931 98 L HN 0.197 nan 8.230 nan 0.000 0.452 99 F N 0.807 120.810 119.950 0.088 0.000 2.425 99 F HA 0.240 4.767 4.527 -0.000 0.000 0.354 99 F C 0.348 176.204 175.800 0.093 0.000 1.162 99 F CA -0.409 57.641 58.000 0.083 0.000 1.250 99 F CB -0.021 39.033 39.000 0.089 0.000 1.579 99 F HN -0.098 nan 8.300 nan 0.000 0.589 100 L N 1.976 123.294 121.223 0.157 0.000 2.848 100 L HA 0.240 4.580 4.340 -0.000 0.000 0.240 100 L C 0.670 177.606 176.870 0.111 0.000 1.232 100 L CA -0.070 54.843 54.840 0.121 0.000 1.031 100 L CB -1.070 41.029 42.059 0.067 0.000 1.338 100 L HN 0.569 nan 8.230 nan 0.000 0.509 101 T N -6.804 107.832 114.554 0.136 0.000 2.916 101 T HA 0.315 4.665 4.350 -0.000 0.000 0.292 101 T C 0.685 175.450 174.700 0.109 0.000 1.064 101 T CA -0.525 61.637 62.100 0.104 0.000 1.011 101 T CB 2.048 70.970 68.868 0.090 0.000 1.152 101 T HN 0.010 nan 8.240 nan 0.000 0.510 102 D N 0.489 120.938 120.400 0.082 0.000 2.087 102 D HA -0.189 4.451 4.640 -0.000 0.000 0.192 102 D C 1.759 178.100 176.300 0.068 0.000 0.993 102 D CA 2.147 56.193 54.000 0.076 0.000 0.828 102 D CB 0.019 40.855 40.800 0.060 0.000 0.968 102 D HN 0.802 nan 8.370 nan 0.000 0.448 103 E N -0.256 119.978 120.200 0.056 0.000 2.045 103 E HA -0.324 4.026 4.350 -0.000 0.000 0.212 103 E C 2.348 178.965 176.600 0.029 0.000 1.039 103 E CA 2.016 58.439 56.400 0.039 0.000 0.860 103 E CB -1.179 28.544 29.700 0.038 0.000 0.776 103 E HN 0.531 nan 8.360 nan 0.000 0.467 104 T N 0.132 114.722 114.554 0.061 0.000 2.665 104 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 104 T C 2.211 176.892 174.700 -0.032 0.000 1.035 104 T CA 1.710 63.840 62.100 0.051 0.000 1.151 104 T CB -0.561 68.461 68.868 0.256 0.000 0.862 104 T HN 0.305 nan 8.240 nan 0.000 0.438 105 A N 1.432 124.312 122.820 0.100 0.000 1.969 105 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 105 A C 2.501 180.144 177.584 0.099 0.000 1.169 105 A CA 1.619 53.751 52.037 0.159 0.000 0.635 105 A CB -0.832 18.296 19.000 0.213 0.000 0.810 105 A HN 0.564 nan 8.150 nan 0.000 0.445 106 R N 0.310 120.841 120.500 0.050 0.000 2.127 106 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 106 R C 1.755 178.059 176.300 0.007 0.000 1.134 106 R CA 1.614 57.740 56.100 0.044 0.000 0.975 106 R CB -0.219 30.099 30.300 0.029 0.000 0.865 106 R HN 0.507 nan 8.270 nan 0.000 0.447 107 K N -0.635 119.705 120.400 -0.100 0.000 2.442 107 K HA -0.197 4.123 4.320 -0.000 0.000 0.200 107 K C 1.464 177.998 176.600 -0.110 0.000 1.045 107 K CA 0.992 57.179 56.287 -0.166 0.000 0.937 107 K CB -0.179 32.120 32.500 -0.334 0.000 0.757 107 K HN 0.456 nan 8.250 nan 0.000 0.474 108 H N 0.747 119.865 119.070 0.080 0.000 2.448 108 H HA 0.032 4.588 4.556 -0.000 0.000 0.292 108 H C 2.139 177.594 175.328 0.212 0.000 1.035 108 H CA 1.005 57.192 56.048 0.231 0.000 1.349 108 H CB 0.181 30.027 29.762 0.140 0.000 1.425 108 H HN 0.230 nan 8.280 nan 0.000 0.539 109 I N -0.911 119.787 120.570 0.214 0.000 2.277 109 I HA -0.095 4.075 4.170 -0.000 0.000 0.243 109 I C 2.071 178.262 176.117 0.123 0.000 1.094 109 I CA 0.934 62.319 61.300 0.141 0.000 1.393 109 I CB -1.273 36.779 38.000 0.087 0.000 1.078 109 I HN -0.075 nan 8.210 nan 0.000 0.417 110 T N 1.880 116.484 114.554 0.084 0.000 2.760 110 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 110 T C 1.726 176.463 174.700 0.061 0.000 1.047 110 T CA 1.886 64.015 62.100 0.049 0.000 1.139 110 T CB -0.277 68.597 68.868 0.009 0.000 0.855 110 T HN 0.585 nan 8.240 nan 0.000 0.471 111 A N -0.304 122.584 122.820 0.114 0.000 2.278 111 A HA 0.575 4.895 4.320 -0.000 0.000 0.212 111 A C 1.811 179.505 177.584 0.182 0.000 1.213 111 A CA 0.778 52.877 52.037 0.104 0.000 0.840 111 A CB -0.371 18.656 19.000 0.045 0.000 0.866 111 A HN 0.651 nan 8.150 nan 0.000 0.489 112 G N -2.270 106.655 108.800 0.208 0.000 2.255 112 G HA2 0.180 4.140 3.960 -0.000 0.000 0.196 112 G HA3 0.180 4.140 3.960 -0.000 0.000 0.196 112 G C 0.417 175.446 174.900 0.216 0.000 0.998 112 G CA -0.015 45.207 45.100 0.204 0.000 0.656 112 G HN 1.430 nan 8.290 nan 0.000 0.490 113 A N -0.086 122.879 122.820 0.241 0.000 2.286 113 A HA 0.835 5.155 4.320 -0.000 0.000 0.286 113 A C 1.048 178.648 177.584 0.027 0.000 1.097 113 A CA 0.821 52.887 52.037 0.049 0.000 0.821 113 A CB 0.917 19.804 19.000 -0.188 0.000 1.076 113 A HN 0.171 nan 8.150 nan 0.000 0.490 114 K N 0.181 120.567 120.400 -0.022 0.000 2.078 114 K HA 0.141 4.461 4.320 -0.000 0.000 0.203 114 K C 0.236 176.828 176.600 -0.013 0.000 1.043 114 K CA 1.280 57.561 56.287 -0.009 0.000 0.960 114 K CB 0.087 32.577 32.500 -0.017 0.000 0.761 114 K HN 0.608 nan 8.250 nan 0.000 0.448 115 K N 0.046 120.416 120.400 -0.050 0.000 2.400 115 K HA 0.476 4.796 4.320 -0.000 0.000 0.246 115 K C -1.370 175.174 176.600 -0.093 0.000 0.995 115 K CA -0.927 55.334 56.287 -0.043 0.000 0.840 115 K CB 2.513 34.987 32.500 -0.042 0.000 1.293 115 K HN -0.077 nan 8.250 nan 0.000 0.445 116 V N 0.005 119.883 119.914 -0.061 0.000 2.686 116 V HA 0.526 4.646 4.120 -0.000 0.000 0.306 116 V C -0.945 175.118 176.094 -0.052 0.000 1.065 116 V CA -0.565 61.678 62.300 -0.094 0.000 0.894 116 V CB 1.781 33.584 31.823 -0.034 0.000 1.004 116 V HN 0.496 nan 8.190 nan 0.000 0.424 120 G N 1.172 110.128 108.800 0.260 0.000 2.489 120 G HA2 0.636 4.596 3.960 -0.000 0.000 0.291 120 G HA3 0.636 4.596 3.960 -0.000 0.000 0.291 120 G C -3.257 171.714 174.900 0.117 0.000 1.487 120 G CA -0.826 44.365 45.100 0.152 0.000 0.795 120 G HN 0.137 nan 8.290 nan 0.000 0.513 121 P HA 0.257 nan 4.420 nan 0.000 0.313 121 P C 0.533 177.860 177.300 0.044 0.000 1.332 121 P CA 0.514 63.643 63.100 0.049 0.000 0.777 121 P CB 0.616 32.328 31.700 0.021 0.000 1.599 122 K N -1.806 118.615 120.400 0.035 0.000 2.504 122 K HA 0.089 4.409 4.320 -0.000 0.000 0.203 122 K C 0.650 177.263 176.600 0.023 0.000 1.350 122 K CA 0.376 56.678 56.287 0.025 0.000 0.953 122 K CB -0.078 32.440 32.500 0.030 0.000 1.243 122 K HN 0.471 nan 8.250 nan 0.000 0.534 123 D N -0.720 119.698 120.400 0.030 0.000 2.390 123 D HA 0.050 4.690 4.640 -0.000 0.000 0.279 123 D C 0.401 176.712 176.300 0.017 0.000 1.193 123 D CA -0.077 53.939 54.000 0.026 0.000 1.112 123 D CB -0.257 40.564 40.800 0.034 0.000 1.182 123 D HN -0.242 nan 8.370 nan 0.000 0.569 124 N N -1.445 117.266 118.700 0.018 0.000 2.322 124 N HA 0.088 4.828 4.740 -0.000 0.000 0.194 124 N C -0.509 175.005 175.510 0.008 0.000 1.126 124 N CA 0.092 53.148 53.050 0.009 0.000 0.845 124 N CB -0.122 38.371 38.487 0.011 0.000 0.976 124 N HN 0.323 nan 8.380 nan 0.000 0.475 125 T N 3.762 118.329 114.554 0.021 0.000 2.849 125 T HA -0.000 4.350 4.350 -0.000 0.000 0.289 125 T C -1.954 172.733 174.700 -0.022 0.000 1.010 125 T CA -0.538 61.578 62.100 0.027 0.000 1.161 125 T CB 0.525 69.423 68.868 0.049 0.000 0.989 125 T HN 0.210 nan 8.240 nan 0.000 0.523 129 V N 2.674 122.846 119.914 0.431 0.000 2.443 129 V HA 0.387 4.507 4.120 -0.000 0.000 0.293 129 V C -0.184 175.795 176.094 -0.192 0.000 1.021 129 V CA -1.189 61.203 62.300 0.153 0.000 0.848 129 V CB 1.839 33.696 31.823 0.057 0.000 0.998 129 V HN 0.660 nan 8.190 nan 0.000 0.424 130 K N 3.576 123.446 120.400 -0.882 0.000 2.511 130 K HA 0.357 4.677 4.320 -0.000 0.000 0.280 130 K C 1.219 177.462 176.600 -0.595 0.000 1.008 130 K CA 1.571 56.941 56.287 -1.529 0.000 1.050 130 K CB 0.146 31.811 32.500 -1.391 0.000 0.889 130 K HN 1.108 nan 8.250 nan 0.000 0.484 131 G N 2.168 110.708 108.800 -0.434 0.000 2.241 131 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 131 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 131 G C 0.687 175.518 174.900 -0.115 0.000 0.998 131 G CA 0.449 45.423 45.100 -0.210 0.000 0.621 131 G HN 0.852 nan 8.290 nan 0.000 0.519 132 A N 0.337 123.104 122.820 -0.089 0.000 1.988 132 A HA 0.599 4.919 4.320 -0.000 0.000 0.201 132 A C 1.090 178.707 177.584 0.056 0.000 1.410 132 A CA 1.610 53.640 52.037 -0.012 0.000 0.832 132 A CB 0.106 19.105 19.000 -0.002 0.000 0.981 132 A HN 1.452 nan 8.150 nan 0.000 0.492 133 N N -2.722 116.061 118.700 0.138 0.000 2.498 133 N HA 0.160 4.900 4.740 -0.000 0.000 0.272 133 N C -0.166 175.598 175.510 0.424 0.000 1.534 133 N CA -0.328 52.870 53.050 0.247 0.000 0.873 133 N CB -0.015 38.619 38.487 0.245 0.000 1.415 133 N HN -0.051 nan 8.380 nan 0.000 0.496 134 F N 2.362 122.324 119.950 0.019 0.000 2.293 134 F HA -0.073 4.454 4.527 0.000 0.000 0.300 134 F C 2.024 177.781 175.800 -0.072 0.000 1.086 134 F CA 0.810 58.699 58.000 -0.185 0.000 1.375 134 F CB -0.164 38.537 39.000 -0.498 0.000 1.045 134 F HN 0.336 nan 8.300 nan 0.000 0.516 135 D N -0.361 120.165 120.400 0.210 0.000 2.178 135 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 135 D C 1.250 177.662 176.300 0.187 0.000 0.980 135 D CA 0.780 54.897 54.000 0.195 0.000 0.842 135 D CB -0.463 40.416 40.800 0.131 0.000 0.948 135 D HN 0.186 nan 8.370 nan 0.000 0.472 136 K N 0.394 120.929 120.400 0.225 0.000 2.589 136 K HA -0.048 4.272 4.320 -0.000 0.000 0.192 136 K C 0.258 177.013 176.600 0.259 0.000 1.029 136 K CA -0.290 56.148 56.287 0.251 0.000 1.031 136 K CB -1.105 31.593 32.500 0.330 0.000 0.821 136 K HN 0.334 nan 8.250 nan 0.000 0.502 137 Y N 1.696 121.922 120.300 -0.123 0.000 2.465 137 Y HA 0.233 4.783 4.550 -0.000 0.000 0.331 137 Y C 0.248 176.064 175.900 -0.139 0.000 1.102 137 Y CA -1.265 56.607 58.100 -0.379 0.000 1.358 137 Y CB 0.234 38.329 38.460 -0.608 0.000 1.213 137 Y HN 0.120 nan 8.280 nan 0.000 0.525 141 Q N 1.931 121.744 119.800 0.022 0.000 2.549 141 Q HA 0.132 4.472 4.340 -0.000 0.000 0.347 141 Q C 1.277 177.447 176.000 0.283 0.000 1.081 141 Q CA 1.050 57.007 55.803 0.256 0.000 1.093 141 Q CB 0.835 29.798 28.738 0.375 0.000 1.067 141 Q HN 0.541 nan 8.270 nan 0.000 0.398 142 D N 2.215 122.705 120.400 0.149 0.000 2.312 142 D HA -0.080 4.560 4.640 -0.000 0.000 0.211 142 D C 0.132 176.483 176.300 0.086 0.000 0.964 142 D CA 0.883 54.944 54.000 0.103 0.000 0.877 142 D CB 0.249 41.089 40.800 0.067 0.000 0.924 142 D HN 0.413 nan 8.370 nan 0.000 0.515 143 I N 1.067 121.703 120.570 0.110 0.000 2.512 143 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 143 I C -0.568 175.621 176.117 0.121 0.000 1.069 143 I CA -1.143 60.214 61.300 0.095 0.000 1.056 143 I CB 2.387 40.445 38.000 0.095 0.000 1.229 143 I HN -0.185 nan 8.210 nan 0.000 0.429 144 V N 1.856 121.829 119.914 0.097 0.000 3.158 144 V HA 0.754 4.874 4.120 -0.000 0.000 0.311 144 V C -0.570 175.581 176.094 0.096 0.000 1.181 144 V CA -0.733 61.647 62.300 0.133 0.000 1.054 144 V CB 1.971 33.910 31.823 0.194 0.000 1.085 144 V HN 0.671 nan 8.190 nan 0.000 0.446 145 S N 0.205 115.959 115.700 0.090 0.000 2.532 145 S HA 0.428 4.898 4.470 -0.000 0.000 0.299 145 S C 0.075 174.740 174.600 0.110 0.000 1.105 145 S CA -0.580 57.671 58.200 0.085 0.000 1.018 145 S CB 1.250 64.482 63.200 0.053 0.000 1.021 145 S HN 0.974 nan 8.310 nan 0.000 0.483 146 N N 3.041 121.825 118.700 0.140 0.000 2.322 146 N HA 0.308 5.048 4.740 -0.000 0.000 0.216 146 N C 0.711 176.376 175.510 0.259 0.000 1.144 146 N CA 0.440 53.581 53.050 0.152 0.000 0.830 146 N CB -0.136 38.337 38.487 -0.022 0.000 1.034 146 N HN 0.892 nan 8.380 nan 0.000 0.484 147 A N 0.347 123.295 122.820 0.214 0.000 5.949 147 A HA -0.248 4.072 4.320 -0.000 0.000 0.275 147 A C 0.223 177.976 177.584 0.281 0.000 2.055 147 A CA 0.877 53.028 52.037 0.189 0.000 0.713 147 A CB -1.803 17.282 19.000 0.142 0.000 1.146 147 A HN 0.576 nan 8.150 nan 0.000 0.370 148 S N -1.825 113.963 115.700 0.146 0.000 2.726 148 S HA 0.544 5.014 4.470 -0.000 0.000 0.308 148 S C 1.376 175.945 174.600 -0.051 0.000 1.115 148 S CA 0.247 58.399 58.200 -0.081 0.000 0.965 148 S CB 0.974 64.129 63.200 -0.075 0.000 1.145 148 S HN 2.419 nan 8.310 nan 0.000 0.532 149 C N -0.024 119.124 119.300 -0.252 0.000 2.413 149 C HA -0.032 4.428 4.460 -0.000 0.000 0.276 149 C C 2.487 177.475 174.990 -0.004 0.000 1.236 149 C CA 1.419 60.462 59.018 0.043 0.000 1.735 149 C CB -2.302 25.510 27.740 0.121 0.000 2.031 149 C HN 0.892 nan 8.230 nan 0.000 0.474 150 T N 1.145 115.709 114.554 0.016 0.000 2.881 150 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 150 T C 1.793 176.375 174.700 -0.197 0.000 1.068 150 T CA 2.184 64.179 62.100 -0.175 0.000 1.131 150 T CB -0.534 68.383 68.868 0.082 0.000 0.871 150 T HN 0.747 nan 8.240 nan 0.000 0.479 151 T N 1.977 116.485 114.554 -0.076 0.000 2.896 151 T HA -0.008 4.342 4.350 -0.000 0.000 0.263 151 T C 1.948 176.614 174.700 -0.058 0.000 1.050 151 T CA 0.545 62.616 62.100 -0.048 0.000 1.140 151 T CB -0.196 68.676 68.868 0.007 0.000 0.877 151 T HN 0.374 nan 8.240 nan 0.000 0.457 152 N N 0.477 119.160 118.700 -0.028 0.000 2.309 152 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 152 N C 2.044 177.483 175.510 -0.120 0.000 1.018 152 N CA 0.727 53.765 53.050 -0.020 0.000 0.876 152 N CB -0.168 38.379 38.487 0.100 0.000 0.972 152 N HN 0.379 nan 8.380 nan 0.000 0.434 153 C N 0.080 119.207 119.300 -0.287 0.000 2.492 153 C HA 0.125 4.585 4.460 -0.000 0.000 0.279 153 C C 2.578 177.435 174.990 -0.222 0.000 1.335 153 C CA -0.024 58.775 59.018 -0.366 0.000 1.734 153 C CB -0.980 26.184 27.740 -0.960 0.000 2.027 153 C HN 0.346 nan 8.230 nan 0.000 0.496 154 L N 2.066 123.166 121.223 -0.204 0.000 2.095 154 L HA 0.269 4.609 4.340 -0.000 0.000 0.204 154 L C 2.636 179.468 176.870 -0.064 0.000 1.080 154 L CA 2.382 57.155 54.840 -0.111 0.000 0.759 154 L CB -1.091 40.911 42.059 -0.094 0.000 0.914 154 L HN 0.324 nan 8.230 nan 0.000 0.439 155 A N 0.510 123.294 122.820 -0.060 0.000 1.859 155 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 155 A C 0.132 177.694 177.584 -0.036 0.000 1.198 155 A CA 2.297 54.312 52.037 -0.037 0.000 0.629 155 A CB -2.225 16.758 19.000 -0.027 0.000 0.830 155 A HN 0.443 nan 8.150 nan 0.000 0.446 156 P HA -0.168 nan 4.420 nan 0.000 0.213 156 P C 1.763 179.043 177.300 -0.032 0.000 1.170 156 P CA 1.183 64.255 63.100 -0.047 0.000 0.902 156 P CB -0.180 31.486 31.700 -0.056 0.000 0.789 157 L N -0.136 121.075 121.223 -0.019 0.000 2.013 157 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 157 L C 2.267 179.136 176.870 -0.000 0.000 1.073 157 L CA 2.399 57.240 54.840 0.001 0.000 0.753 157 L CB -1.660 40.425 42.059 0.043 0.000 0.890 157 L HN -0.086 nan 8.230 nan 0.000 0.432 158 A N -0.772 122.047 122.820 -0.002 0.000 1.940 158 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 158 A C 2.453 180.038 177.584 0.001 0.000 1.176 158 A CA 2.092 54.132 52.037 0.005 0.000 0.631 158 A CB -0.658 18.342 19.000 -0.001 0.000 0.814 158 A HN 0.575 nan 8.150 nan 0.000 0.446 159 K N -0.074 120.318 120.400 -0.013 0.000 2.002 159 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 159 K C 1.975 178.555 176.600 -0.033 0.000 1.048 159 K CA 1.799 58.074 56.287 -0.020 0.000 0.930 159 K CB -0.436 32.048 32.500 -0.026 0.000 0.714 159 K HN 0.379 nan 8.250 nan 0.000 0.438 160 V N 0.789 120.678 119.914 -0.043 0.000 2.469 160 V HA -0.192 3.928 4.120 -0.000 0.000 0.251 160 V C 1.970 178.036 176.094 -0.047 0.000 1.064 160 V CA 1.475 63.736 62.300 -0.066 0.000 1.066 160 V CB -0.412 31.362 31.823 -0.081 0.000 0.667 160 V HN 0.283 nan 8.190 nan 0.000 0.461 161 I N 1.328 121.908 120.570 0.017 0.000 2.286 161 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 161 I C 2.465 178.652 176.117 0.115 0.000 1.104 161 I CA 2.041 63.420 61.300 0.131 0.000 1.397 161 I CB -1.863 36.207 38.000 0.116 0.000 1.072 161 I HN 0.499 nan 8.210 nan 0.000 0.417 162 N N 1.480 120.205 118.700 0.042 0.000 2.080 162 N HA -0.196 4.544 4.740 -0.000 0.000 0.189 162 N C 1.469 176.964 175.510 -0.024 0.000 1.036 162 N CA 1.731 54.797 53.050 0.027 0.000 0.846 162 N CB -0.110 38.385 38.487 0.013 0.000 1.015 162 N HN 0.136 nan 8.380 nan 0.000 0.423 163 D N 0.163 120.527 120.400 -0.061 0.000 2.127 163 D HA -0.165 4.475 4.640 -0.000 0.000 0.190 163 D C 1.631 177.813 176.300 -0.195 0.000 1.000 163 D CA 1.041 54.979 54.000 -0.104 0.000 0.839 163 D CB -0.568 40.171 40.800 -0.102 0.000 0.955 163 D HN 0.404 nan 8.370 nan 0.000 0.446 164 N N -0.795 117.704 118.700 -0.336 0.000 2.106 164 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 164 N C 1.424 176.409 175.510 -0.874 0.000 1.029 164 N CA 0.951 53.566 53.050 -0.725 0.000 0.848 164 N CB -0.052 37.733 38.487 -1.170 0.000 1.007 164 N HN 0.231 nan 8.380 nan 0.000 0.423 165 F N -0.524 119.410 119.950 -0.026 0.000 2.746 165 F HA 0.369 4.896 4.527 -0.000 0.000 0.313 165 F C 1.026 176.824 175.800 -0.003 0.000 1.095 165 F CA -0.119 57.873 58.000 -0.013 0.000 1.224 165 F CB 0.245 39.239 39.000 -0.011 0.000 1.060 165 F HN -0.112 nan 8.300 nan 0.000 0.584 166 G N 2.340 111.207 108.800 0.111 0.000 3.450 166 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.668 166 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.668 166 G C -0.645 174.313 174.900 0.097 0.000 0.941 166 G CA -0.855 44.291 45.100 0.077 0.000 0.766 166 G HN 0.232 nan 8.290 nan 0.000 0.451 167 I N 3.352 123.966 120.570 0.073 0.000 2.363 167 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 167 I C 1.892 178.043 176.117 0.057 0.000 1.075 167 I CA -0.617 60.724 61.300 0.068 0.000 1.333 167 I CB 0.634 38.665 38.000 0.051 0.000 1.415 167 I HN 0.557 nan 8.210 nan 0.000 0.502 168 I N 5.572 126.181 120.570 0.065 0.000 2.094 168 I HA -0.130 4.040 4.170 -0.000 0.000 0.234 168 I C 0.981 177.130 176.117 0.053 0.000 1.063 168 I CA 1.229 62.563 61.300 0.057 0.000 1.328 168 I CB -0.016 38.023 38.000 0.064 0.000 1.058 168 I HN 0.629 nan 8.210 nan 0.000 0.400 169 E N -0.044 120.195 120.200 0.066 0.000 2.416 169 E HA 0.665 5.015 4.350 -0.000 0.000 0.273 169 E C -0.820 175.819 176.600 0.065 0.000 0.935 169 E CA -1.065 55.371 56.400 0.060 0.000 0.784 169 E CB 2.453 32.191 29.700 0.063 0.000 1.301 169 E HN 0.143 nan 8.360 nan 0.000 0.454 170 G N 0.697 109.526 108.800 0.050 0.000 2.733 170 G HA2 0.500 4.460 3.960 -0.000 0.000 0.297 170 G HA3 0.500 4.460 3.960 -0.000 0.000 0.297 170 G C -1.452 173.464 174.900 0.026 0.000 1.452 170 G CA -0.697 44.424 45.100 0.035 0.000 0.940 170 G HN 0.384 nan 8.290 nan 0.000 0.547 174 T N 2.014 116.637 114.554 0.114 0.000 2.840 174 T HA 0.576 4.926 4.350 -0.000 0.000 0.287 174 T C -0.541 174.264 174.700 0.176 0.000 0.991 174 T CA -0.446 61.739 62.100 0.142 0.000 0.964 174 T CB 0.597 69.600 68.868 0.224 0.000 0.954 174 T HN 0.407 nan 8.240 nan 0.000 0.438 175 V N 7.472 127.448 119.914 0.103 0.000 2.370 175 V HA 0.265 4.385 4.120 -0.000 0.000 0.257 175 V C 0.633 176.770 176.094 0.072 0.000 1.064 175 V CA -0.609 61.759 62.300 0.114 0.000 0.975 175 V CB -0.238 31.595 31.823 0.017 0.000 1.067 175 V HN 0.809 nan 8.190 nan 0.000 0.485 176 H N 3.553 122.655 119.070 0.053 0.000 2.502 176 H HA 0.607 5.163 4.556 -0.000 0.000 0.327 176 H C 0.208 175.543 175.328 0.011 0.000 1.099 176 H CA -0.075 55.982 56.048 0.015 0.000 1.323 176 H CB 1.940 31.724 29.762 0.038 0.000 1.450 176 H HN 0.711 nan 8.280 nan 0.000 0.502 177 A N 3.669 126.477 122.820 -0.020 0.000 2.351 177 A HA 0.216 4.536 4.320 -0.000 0.000 0.257 177 A C 0.400 178.092 177.584 0.180 0.000 1.087 177 A CA -0.404 51.663 52.037 0.050 0.000 0.798 177 A CB 0.057 19.029 19.000 -0.047 0.000 1.033 177 A HN 0.778 nan 8.150 nan 0.000 0.488 178 T N 1.897 116.515 114.554 0.106 0.000 2.946 178 T HA 0.381 4.731 4.350 -0.000 0.000 0.312 178 T C 0.733 175.490 174.700 0.096 0.000 1.066 178 T CA 1.007 63.163 62.100 0.093 0.000 1.138 178 T CB -0.053 68.849 68.868 0.056 0.000 1.014 178 T HN 0.949 nan 8.240 nan 0.000 0.544 179 T N -1.128 113.472 114.554 0.076 0.000 2.924 179 T HA 0.662 5.012 4.350 -0.000 0.000 0.291 179 T C 1.444 176.168 174.700 0.040 0.000 1.045 179 T CA -0.568 61.569 62.100 0.062 0.000 1.015 179 T CB 1.634 70.528 68.868 0.043 0.000 1.103 179 T HN 0.474 nan 8.240 nan 0.000 0.496 180 A N 0.626 123.468 122.820 0.037 0.000 2.131 180 A HA -0.017 4.303 4.320 -0.000 0.000 0.220 180 A C 2.223 179.824 177.584 0.029 0.000 1.158 180 A CA 1.980 54.036 52.037 0.033 0.000 0.665 180 A CB -1.458 17.561 19.000 0.032 0.000 0.795 180 A HN 0.874 nan 8.150 nan 0.000 0.460 181 T N -0.100 114.466 114.554 0.021 0.000 3.035 181 T HA 0.009 4.359 4.350 -0.000 0.000 0.268 181 T C 0.980 175.693 174.700 0.022 0.000 1.109 181 T CA 0.551 62.661 62.100 0.016 0.000 1.119 181 T CB -0.173 68.695 68.868 0.000 0.000 0.900 181 T HN 0.665 nan 8.240 nan 0.000 0.503 182 Q N 0.758 120.572 119.800 0.024 0.000 2.249 182 Q HA 0.436 4.776 4.340 -0.000 0.000 0.226 182 Q C -0.602 175.415 176.000 0.029 0.000 0.983 182 Q CA -0.415 55.404 55.803 0.027 0.000 0.930 182 Q CB 0.868 29.623 28.738 0.029 0.000 1.193 182 Q HN 0.008 nan 8.270 nan 0.000 0.508 183 K N 0.162 120.578 120.400 0.028 0.000 2.164 183 K HA 0.136 4.456 4.320 -0.000 0.000 0.258 183 K C 0.848 177.461 176.600 0.022 0.000 0.951 183 K CA -0.113 56.188 56.287 0.024 0.000 0.844 183 K CB 1.334 33.845 32.500 0.019 0.000 1.099 183 K HN 0.702 nan 8.250 nan 0.000 0.435 184 T N -1.535 113.032 114.554 0.020 0.000 2.821 184 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 184 T C 0.837 175.545 174.700 0.013 0.000 1.046 184 T CA 0.962 63.073 62.100 0.018 0.000 1.139 184 T CB -0.347 68.532 68.868 0.018 0.000 0.871 184 T HN 0.302 nan 8.240 nan 0.000 0.454 185 V N -1.976 117.944 119.914 0.009 0.000 3.078 185 V HA 0.573 4.693 4.120 -0.000 0.000 0.311 185 V C -1.394 174.699 176.094 -0.003 0.000 1.138 185 V CA -1.646 60.656 62.300 0.003 0.000 1.007 185 V CB 1.552 33.375 31.823 -0.000 0.000 1.045 185 V HN -0.054 nan 8.190 nan 0.000 0.432 186 D N 2.207 122.601 120.400 -0.009 0.000 2.660 186 D HA 0.427 5.067 4.640 -0.000 0.000 0.253 186 D C 0.479 176.760 176.300 -0.032 0.000 1.256 186 D CA 2.014 56.001 54.000 -0.022 0.000 0.914 186 D CB 0.339 41.121 40.800 -0.031 0.000 1.137 186 D HN 1.138 nan 8.370 nan 0.000 0.542 187 G N 2.141 110.922 108.800 -0.032 0.000 3.022 187 G HA2 0.643 4.603 3.960 -0.000 0.000 0.284 187 G HA3 0.643 4.603 3.960 -0.000 0.000 0.284 187 G C -2.788 172.077 174.900 -0.058 0.000 1.375 187 G CA -1.011 44.067 45.100 -0.037 0.000 0.902 187 G HN 0.250 nan 8.290 nan 0.000 0.538 188 P HA 0.370 nan 4.420 nan 0.000 0.276 188 P C -0.771 176.545 177.300 0.027 0.000 1.243 188 P CA -0.024 63.032 63.100 -0.072 0.000 0.768 188 P CB 1.660 33.341 31.700 -0.033 0.000 0.856 189 S N 2.052 117.761 115.700 0.015 0.000 2.564 189 S HA 0.140 4.610 4.470 -0.000 0.000 0.141 189 S C 1.142 175.897 174.600 0.258 0.000 1.474 189 S CA -0.503 57.791 58.200 0.156 0.000 1.236 189 S CB -0.516 62.758 63.200 0.122 0.000 1.481 189 S HN 0.410 nan 8.310 nan 0.000 0.397 190 H N 1.353 120.516 119.070 0.156 0.000 2.325 190 H HA -0.177 4.379 4.556 -0.000 0.000 0.293 190 H C 1.424 176.909 175.328 0.262 0.000 1.106 190 H CA 1.784 57.973 56.048 0.234 0.000 1.247 190 H CB 0.136 29.978 29.762 0.134 0.000 1.359 190 H HN 0.313 nan 8.280 nan 0.000 0.488 191 K N 0.066 120.637 120.400 0.284 0.000 2.186 191 K HA -0.017 4.302 4.320 -0.000 0.000 0.202 191 K C 0.275 176.927 176.600 0.087 0.000 1.052 191 K CA 0.539 56.905 56.287 0.133 0.000 0.965 191 K CB 0.378 32.923 32.500 0.075 0.000 0.746 191 K HN 0.133 nan 8.250 nan 0.000 0.457 192 D N -0.992 119.504 120.400 0.161 0.000 2.420 192 D HA 0.071 4.711 4.640 -0.000 0.000 0.255 192 D C -0.046 176.414 176.300 0.266 0.000 1.185 192 D CA -0.504 53.574 54.000 0.130 0.000 0.904 192 D CB 0.194 41.038 40.800 0.073 0.000 1.102 192 D HN -0.127 nan 8.370 nan 0.000 0.534 193 W N 2.996 124.291 121.300 -0.008 0.000 2.379 193 W HA -0.011 4.649 4.660 -0.000 0.000 0.307 193 W C 1.986 178.497 176.519 -0.012 0.000 1.200 193 W CA 0.447 57.783 57.345 -0.016 0.000 1.297 193 W CB -0.476 28.973 29.460 -0.019 0.000 1.140 193 W HN 0.443 nan 8.180 nan 0.000 0.507 194 R N -0.654 119.980 120.500 0.224 0.000 2.127 194 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 194 R C 2.273 178.624 176.300 0.085 0.000 1.134 194 R CA 1.436 57.610 56.100 0.123 0.000 0.975 194 R CB -1.288 29.060 30.300 0.080 0.000 0.865 194 R HN 0.221 nan 8.270 nan 0.000 0.447 195 G N 0.039 108.888 108.800 0.083 0.000 2.776 195 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.209 195 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.209 195 G C 1.180 176.111 174.900 0.053 0.000 1.145 195 G CA 0.544 45.678 45.100 0.056 0.000 0.791 195 G HN 0.440 nan 8.290 nan 0.000 0.530 196 G N 0.058 108.891 108.800 0.055 0.000 2.662 196 G HA2 0.065 4.024 3.960 -0.000 0.000 0.212 196 G HA3 0.065 4.024 3.960 -0.000 0.000 0.212 196 G C 0.962 175.868 174.900 0.011 0.000 1.141 196 G CA -0.532 44.584 45.100 0.026 0.000 0.797 196 G HN 0.194 nan 8.290 nan 0.000 0.531 197 R N 1.024 121.534 120.500 0.018 0.000 2.679 197 R HA 0.173 4.513 4.340 -0.000 0.000 0.268 197 R C 0.895 177.205 176.300 0.018 0.000 1.044 197 R CA -0.172 55.935 56.100 0.012 0.000 1.105 197 R CB -0.325 29.989 30.300 0.024 0.000 0.989 197 R HN 0.106 nan 8.270 nan 0.000 0.447 198 G N 0.954 109.761 108.800 0.012 0.000 2.093 198 G HA2 0.036 3.996 3.960 -0.000 0.000 0.257 198 G HA3 0.036 3.996 3.960 -0.000 0.000 0.257 198 G C 1.131 176.045 174.900 0.023 0.000 1.004 198 G CA 0.405 45.514 45.100 0.015 0.000 0.949 198 G HN 0.721 nan 8.290 nan 0.000 0.400 199 A N 2.695 125.530 122.820 0.026 0.000 1.933 199 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 199 A C 2.634 180.238 177.584 0.032 0.000 1.175 199 A CA 2.212 54.269 52.037 0.033 0.000 0.628 199 A CB -0.292 18.728 19.000 0.033 0.000 0.814 199 A HN 1.416 nan 8.150 nan 0.000 0.444 200 S N -1.127 114.588 115.700 0.025 0.000 2.593 200 S HA 0.033 4.503 4.470 -0.000 0.000 0.217 200 S C 1.331 175.942 174.600 0.019 0.000 0.966 200 S CA 0.616 58.829 58.200 0.022 0.000 0.914 200 S CB -0.133 63.078 63.200 0.017 0.000 0.776 200 S HN 0.691 nan 8.310 nan 0.000 0.523 201 Q N 0.164 119.976 119.800 0.020 0.000 2.281 201 Q HA 0.386 4.726 4.340 -0.000 0.000 0.215 201 Q C -0.436 175.578 176.000 0.022 0.000 0.867 201 Q CA -0.057 55.756 55.803 0.017 0.000 0.940 201 Q CB 0.242 28.987 28.738 0.013 0.000 1.111 201 Q HN 0.495 nan 8.270 nan 0.000 0.513 202 N N -0.000 118.718 118.700 0.031 0.000 2.405 202 N HA 0.486 5.226 4.740 -0.000 0.000 0.285 202 N C -1.459 174.084 175.510 0.056 0.000 1.262 202 N CA -0.608 52.467 53.050 0.041 0.000 0.773 202 N CB 2.078 40.593 38.487 0.047 0.000 1.490 202 N HN -0.062 nan 8.380 nan 0.000 0.486 203 I N 1.700 122.311 120.570 0.068 0.000 2.330 203 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 203 I C -0.741 175.470 176.117 0.156 0.000 1.001 203 I CA -0.332 61.030 61.300 0.103 0.000 1.193 203 I CB 0.647 38.681 38.000 0.055 0.000 1.345 203 I HN 0.303 nan 8.210 nan 0.000 0.461 204 I N 8.967 129.640 120.570 0.172 0.000 2.359 204 I HA 0.311 4.481 4.170 -0.000 0.000 0.284 204 I C -2.269 173.916 176.117 0.113 0.000 1.018 204 I CA -2.042 59.339 61.300 0.135 0.000 1.173 204 I CB 1.346 39.394 38.000 0.080 0.000 1.326 204 I HN 0.223 nan 8.210 nan 0.000 0.462 205 P HA 0.066 nan 4.420 nan 0.000 0.264 205 P C -0.358 176.854 177.300 -0.147 0.000 1.183 205 P CA 0.441 63.433 63.100 -0.179 0.000 0.763 205 P CB 0.826 32.451 31.700 -0.125 0.000 0.807 206 S N 0.607 116.173 115.700 -0.224 0.000 2.851 206 S HA 0.736 5.206 4.470 -0.000 0.000 0.313 206 S C -0.790 173.718 174.600 -0.154 0.000 1.163 206 S CA -0.464 57.651 58.200 -0.141 0.000 0.850 206 S CB 1.070 64.204 63.200 -0.109 0.000 1.245 206 S HN 0.507 nan 8.310 nan 0.000 0.558 207 S N -0.189 115.443 115.700 -0.114 0.000 2.600 207 S HA 0.841 5.311 4.470 -0.000 0.000 0.300 207 S C -0.811 173.737 174.600 -0.087 0.000 1.087 207 S CA -0.471 57.671 58.200 -0.097 0.000 0.965 207 S CB 1.716 64.869 63.200 -0.078 0.000 1.089 207 S HN 0.638 nan 8.310 nan 0.000 0.496 208 T N 0.093 114.606 114.554 -0.067 0.000 2.916 208 T HA 0.604 4.954 4.350 -0.000 0.000 0.305 208 T C 1.145 175.823 174.700 -0.037 0.000 1.119 208 T CA 0.011 62.080 62.100 -0.051 0.000 1.008 208 T CB 1.079 69.932 68.868 -0.024 0.000 1.129 208 T HN 0.899 nan 8.240 nan 0.000 0.480 209 G N 2.002 110.783 108.800 -0.032 0.000 2.464 209 G HA2 0.042 4.002 3.960 -0.000 0.000 0.214 209 G HA3 0.042 4.002 3.960 -0.000 0.000 0.214 209 G C 1.891 176.781 174.900 -0.017 0.000 1.218 209 G CA 1.178 46.264 45.100 -0.023 0.000 0.794 209 G HN 1.135 nan 8.290 nan 0.000 0.542 210 A N 1.310 124.123 122.820 -0.012 0.000 1.997 210 A HA -0.172 4.148 4.320 -0.000 0.000 0.226 210 A C 2.698 180.271 177.584 -0.017 0.000 1.327 210 A CA 3.113 55.140 52.037 -0.016 0.000 0.693 210 A CB -1.321 17.666 19.000 -0.021 0.000 0.832 210 A HN 1.545 nan 8.150 nan 0.000 0.497 211 A N -0.311 122.499 122.820 -0.017 0.000 2.648 211 A HA -0.341 3.979 4.320 -0.000 0.000 0.237 211 A C 1.808 179.384 177.584 -0.014 0.000 1.571 211 A CA 2.631 54.658 52.037 -0.017 0.000 1.044 211 A CB -0.806 18.181 19.000 -0.022 0.000 0.632 211 A HN 0.671 nan 8.150 nan 0.000 0.501 212 K N -0.146 120.246 120.400 -0.014 0.000 2.374 212 K HA 0.435 4.755 4.320 -0.000 0.000 0.196 212 K C 1.712 178.305 176.600 -0.012 0.000 1.023 212 K CA 0.636 56.916 56.287 -0.011 0.000 1.103 212 K CB 0.018 32.511 32.500 -0.010 0.000 0.848 212 K HN 0.501 nan 8.250 nan 0.000 0.528 213 A N 1.381 124.194 122.820 -0.013 0.000 2.178 213 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 213 A C 2.138 179.715 177.584 -0.012 0.000 1.157 213 A CA 0.959 52.988 52.037 -0.013 0.000 0.689 213 A CB -0.426 18.569 19.000 -0.009 0.000 0.787 213 A HN 0.079 nan 8.150 nan 0.000 0.465 214 V N -0.752 119.155 119.914 -0.011 0.000 2.649 214 V HA -0.055 4.065 4.120 -0.000 0.000 0.248 214 V C 2.713 178.802 176.094 -0.007 0.000 1.054 214 V CA 1.436 63.730 62.300 -0.010 0.000 1.073 214 V CB -0.967 30.849 31.823 -0.012 0.000 0.699 214 V HN 0.575 nan 8.190 nan 0.000 0.463 215 G N 0.017 108.813 108.800 -0.007 0.000 2.479 215 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 215 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 215 G C 1.617 176.513 174.900 -0.007 0.000 1.115 215 G CA 0.684 45.781 45.100 -0.004 0.000 0.757 215 G HN 0.468 nan 8.290 nan 0.000 0.560 216 K N -0.040 120.351 120.400 -0.014 0.000 2.020 216 K HA 0.048 4.368 4.320 -0.000 0.000 0.206 216 K C 2.749 179.334 176.600 -0.026 0.000 1.038 216 K CA 1.137 57.409 56.287 -0.024 0.000 0.947 216 K CB -0.734 31.744 32.500 -0.037 0.000 0.744 216 K HN 0.228 nan 8.250 nan 0.000 0.442 217 V N 0.549 120.446 119.914 -0.028 0.000 2.392 217 V HA -0.104 4.016 4.120 -0.000 0.000 0.249 217 V C 0.781 176.885 176.094 0.018 0.000 1.059 217 V CA 1.371 63.664 62.300 -0.012 0.000 1.051 217 V CB -0.250 31.577 31.823 0.007 0.000 0.658 217 V HN 0.086 nan 8.190 nan 0.000 0.455 218 L N 2.336 123.565 121.223 0.010 0.000 2.426 218 L HA 0.507 4.847 4.340 -0.000 0.000 0.255 218 L C -1.253 175.622 176.870 0.010 0.000 1.080 218 L CA -2.264 52.584 54.840 0.013 0.000 0.960 218 L CB 0.939 43.002 42.059 0.007 0.000 1.326 218 L HN 0.138 nan 8.230 nan 0.000 0.441 219 P HA -0.240 nan 4.420 nan 0.000 0.216 219 P C 1.044 178.350 177.300 0.010 0.000 1.153 219 P CA 1.364 64.470 63.100 0.010 0.000 0.858 219 P CB 0.206 31.915 31.700 0.015 0.000 0.789 220 E N 0.546 120.753 120.200 0.011 0.000 2.267 220 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 220 E C 1.728 178.334 176.600 0.010 0.000 0.998 220 E CA 1.054 57.459 56.400 0.010 0.000 0.830 220 E CB -1.114 28.591 29.700 0.008 0.000 0.751 220 E HN 0.352 nan 8.360 nan 0.000 0.491 221 L N 1.078 122.306 121.223 0.009 0.000 2.667 221 L HA 0.172 4.512 4.340 -0.000 0.000 0.232 221 L C 0.581 177.456 176.870 0.008 0.000 1.138 221 L CA -0.558 54.288 54.840 0.010 0.000 0.921 221 L CB -0.237 41.828 42.059 0.009 0.000 1.180 221 L HN -0.056 nan 8.230 nan 0.000 0.487 222 N N 1.133 119.837 118.700 0.006 0.000 2.411 222 N HA 0.106 4.846 4.740 -0.000 0.000 0.265 222 N C 1.260 176.773 175.510 0.005 0.000 1.266 222 N CA 1.402 54.454 53.050 0.004 0.000 0.889 222 N CB 0.565 39.054 38.487 0.003 0.000 1.069 222 N HN 0.314 nan 8.380 nan 0.000 0.476 223 G N 2.962 111.765 108.800 0.004 0.000 2.184 223 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 223 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 223 G C 0.850 175.756 174.900 0.009 0.000 0.975 223 G CA 0.615 45.718 45.100 0.005 0.000 0.642 223 G HN 0.639 nan 8.290 nan 0.000 0.536 224 K N -1.238 119.169 120.400 0.012 0.000 2.358 224 K HA 0.499 4.819 4.320 -0.000 0.000 0.197 224 K C -0.055 176.556 176.600 0.018 0.000 1.025 224 K CA 0.029 56.327 56.287 0.018 0.000 1.104 224 K CB 0.441 32.953 32.500 0.020 0.000 0.855 224 K HN 0.263 nan 8.250 nan 0.000 0.531 225 L N -0.317 120.913 121.223 0.011 0.000 2.464 225 L HA 0.356 4.696 4.340 -0.000 0.000 0.266 225 L C -0.692 176.179 176.870 0.002 0.000 0.965 225 L CA -0.203 54.642 54.840 0.008 0.000 0.833 225 L CB 2.422 44.484 42.059 0.004 0.000 1.296 225 L HN -0.205 nan 8.230 nan 0.000 0.405 226 T N 1.355 115.909 114.554 0.001 0.000 2.762 226 T HA 0.918 5.268 4.350 -0.000 0.000 0.301 226 T C -0.984 173.712 174.700 -0.007 0.000 1.299 226 T CA 0.020 62.117 62.100 -0.005 0.000 1.005 226 T CB 1.763 70.628 68.868 -0.006 0.000 1.377 226 T HN 0.919 nan 8.240 nan 0.000 0.504 230 F N 1.979 121.956 119.950 0.045 0.000 2.610 230 F HA 0.460 4.987 4.527 0.000 0.000 0.355 230 F C 0.575 176.408 175.800 0.056 0.000 1.140 230 F CA -0.454 57.567 58.000 0.035 0.000 1.037 230 F CB 1.755 40.769 39.000 0.022 0.000 1.287 230 F HN 0.479 nan 8.300 nan 0.000 0.457 231 R N 3.345 123.964 120.500 0.199 0.000 2.288 231 R HA 0.360 4.700 4.340 -0.000 0.000 0.330 231 R C -0.251 176.136 176.300 0.144 0.000 1.069 231 R CA -0.199 55.995 56.100 0.158 0.000 0.941 231 R CB 0.588 30.940 30.300 0.087 0.000 0.998 231 R HN 0.473 nan 8.270 nan 0.000 0.452 232 V N 1.084 121.074 119.914 0.128 0.000 3.096 232 V HA 0.488 4.608 4.120 -0.000 0.000 0.319 232 V C -2.065 174.068 176.094 0.066 0.000 1.082 232 V CA -2.461 59.890 62.300 0.085 0.000 1.022 232 V CB 1.653 33.515 31.823 0.065 0.000 1.103 232 V HN 0.432 nan 8.190 nan 0.000 0.455 233 P HA 0.160 nan 4.420 nan 0.000 0.261 233 P C 0.092 177.409 177.300 0.029 0.000 1.650 233 P CA 0.314 63.436 63.100 0.036 0.000 0.846 233 P CB -1.067 30.649 31.700 0.027 0.000 1.758 234 T N -3.721 110.853 114.554 0.032 0.000 2.925 234 T HA 0.427 4.777 4.350 -0.000 0.000 0.285 234 T C -1.878 172.830 174.700 0.013 0.000 1.021 234 T CA -2.372 59.739 62.100 0.019 0.000 1.042 234 T CB 2.017 70.899 68.868 0.023 0.000 1.037 234 T HN -0.175 nan 8.240 nan 0.000 0.481 235 P HA 0.072 nan 4.420 nan 0.000 0.218 235 P C 0.147 177.433 177.300 -0.023 0.000 1.152 235 P CA 0.848 63.939 63.100 -0.015 0.000 0.826 235 P CB 0.089 31.766 31.700 -0.037 0.000 0.790 236 N N -1.579 117.100 118.700 -0.036 0.000 2.823 236 N HA 0.354 5.094 4.740 -0.000 0.000 0.251 236 N C -1.702 173.781 175.510 -0.045 0.000 1.392 236 N CA -0.087 52.938 53.050 -0.042 0.000 0.864 236 N CB 1.609 40.063 38.487 -0.056 0.000 1.481 236 N HN -0.073 nan 8.380 nan 0.000 0.508 237 V N -0.668 119.198 119.914 -0.080 0.000 3.419 237 V HA -0.032 4.088 4.120 -0.000 0.000 0.488 237 V C -0.947 175.035 176.094 -0.186 0.000 0.682 237 V CA 0.327 62.566 62.300 -0.101 0.000 2.031 237 V CB -2.029 29.823 31.823 0.049 0.000 2.473 237 V HN 0.658 nan 8.190 nan 0.000 0.503 238 S N 3.626 118.994 115.700 -0.553 0.000 2.753 238 S HA 0.998 5.468 4.470 -0.000 0.000 0.302 238 S C 0.017 174.331 174.600 -0.476 0.000 1.104 238 S CA -0.288 57.547 58.200 -0.608 0.000 0.968 238 S CB 2.026 64.599 63.200 -1.044 0.000 1.278 238 S HN 2.422 nan 8.310 nan 0.000 0.549 239 V N 1.324 121.058 119.914 -0.299 0.000 2.823 239 V HA 0.577 4.697 4.120 -0.000 0.000 0.296 239 V C -1.116 174.934 176.094 -0.074 0.000 1.250 239 V CA -0.729 61.404 62.300 -0.278 0.000 0.939 239 V CB 1.492 32.749 31.823 -0.942 0.000 1.062 239 V HN 0.892 nan 8.190 nan 0.000 0.433 240 V N 3.121 123.035 119.914 0.000 0.000 2.567 240 V HA 0.759 4.879 4.120 -0.000 0.000 0.289 240 V C -0.431 175.592 176.094 -0.118 0.000 1.049 240 V CA 0.061 62.346 62.300 -0.025 0.000 0.969 240 V CB 1.709 33.510 31.823 -0.037 0.000 0.995 240 V HN 0.991 nan 8.190 nan 0.000 0.471 241 D N 4.410 124.764 120.400 -0.077 0.000 2.464 241 D HA 0.355 4.995 4.640 -0.000 0.000 0.243 241 D C -1.018 175.248 176.300 -0.055 0.000 1.104 241 D CA -0.296 53.650 54.000 -0.089 0.000 0.883 241 D CB 1.305 42.066 40.800 -0.065 0.000 1.050 241 D HN 0.682 nan 8.370 nan 0.000 0.524 242 L N 3.552 124.741 121.223 -0.057 0.000 2.265 242 L HA 0.489 4.829 4.340 -0.000 0.000 0.289 242 L C -0.593 176.232 176.870 -0.075 0.000 1.033 242 L CA -0.081 54.733 54.840 -0.043 0.000 0.814 242 L CB 1.463 43.511 42.059 -0.017 0.000 1.203 242 L HN 0.166 nan 8.230 nan 0.000 0.423 243 T N 5.690 120.186 114.554 -0.097 0.000 2.770 243 T HA 0.634 4.984 4.350 -0.000 0.000 0.297 243 T C -0.381 174.212 174.700 -0.178 0.000 0.997 243 T CA -0.391 61.585 62.100 -0.206 0.000 0.949 243 T CB 0.807 69.551 68.868 -0.206 0.000 0.941 243 T HN 0.526 nan 8.240 nan 0.000 0.457 244 V N 1.674 121.460 119.914 -0.213 0.000 3.040 244 V HA 0.805 4.925 4.120 -0.000 0.000 0.312 244 V C -0.841 175.219 176.094 -0.056 0.000 1.115 244 V CA -1.759 60.492 62.300 -0.083 0.000 0.998 244 V CB 2.153 33.962 31.823 -0.023 0.000 1.042 244 V HN 0.868 nan 8.190 nan 0.000 0.433 245 R N 2.634 123.193 120.500 0.098 0.000 2.393 245 R HA 0.748 5.088 4.340 -0.000 0.000 0.315 245 R C -1.468 174.901 176.300 0.115 0.000 0.952 245 R CA -0.786 55.428 56.100 0.190 0.000 0.842 245 R CB 1.354 31.833 30.300 0.300 0.000 1.163 245 R HN 0.507 nan 8.270 nan 0.000 0.450 246 L N 2.295 123.575 121.223 0.094 0.000 2.418 246 L HA 0.196 4.536 4.340 -0.000 0.000 0.265 246 L C 1.675 178.601 176.870 0.093 0.000 1.143 246 L CA -0.019 54.876 54.840 0.092 0.000 0.809 246 L CB 0.880 42.978 42.059 0.065 0.000 1.124 246 L HN 0.876 nan 8.230 nan 0.000 0.456 247 E N 1.156 121.416 120.200 0.101 0.000 2.086 247 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 247 E C -0.122 176.531 176.600 0.089 0.000 0.975 247 E CA 0.640 57.089 56.400 0.082 0.000 0.813 247 E CB 0.436 30.177 29.700 0.070 0.000 0.768 247 E HN 0.481 nan 8.360 nan 0.000 0.457 248 K N 0.974 121.452 120.400 0.130 0.000 2.211 248 K HA 0.392 4.712 4.320 -0.000 0.000 0.275 248 K C -0.734 175.948 176.600 0.138 0.000 1.024 248 K CA -0.407 55.968 56.287 0.146 0.000 0.887 248 K CB 1.811 34.429 32.500 0.197 0.000 1.084 248 K HN 0.104 nan 8.250 nan 0.000 0.463 249 A N 2.287 125.158 122.820 0.085 0.000 2.511 249 A HA 0.478 4.798 4.320 -0.000 0.000 0.242 249 A C -0.284 177.300 177.584 0.000 0.000 1.069 249 A CA 0.016 52.074 52.037 0.034 0.000 0.763 249 A CB 0.124 19.145 19.000 0.035 0.000 1.001 249 A HN 0.738 nan 8.150 nan 0.000 0.498 250 A N 2.300 125.046 122.820 -0.123 0.000 2.465 250 A HA 0.668 4.988 4.320 -0.000 0.000 0.292 250 A C 0.102 177.576 177.584 -0.183 0.000 1.041 250 A CA 0.079 51.965 52.037 -0.251 0.000 0.718 250 A CB 0.541 18.997 19.000 -0.907 0.000 1.266 250 A HN 1.796 nan 8.150 nan 0.000 0.403 251 T N -0.362 114.141 114.554 -0.085 0.000 2.813 251 T HA 0.254 4.604 4.350 -0.000 0.000 0.297 251 T C 0.903 175.600 174.700 -0.004 0.000 1.036 251 T CA 0.311 62.407 62.100 -0.007 0.000 1.044 251 T CB 0.263 69.149 68.868 0.030 0.000 0.993 251 T HN 0.728 nan 8.240 nan 0.000 0.535 252 Y N 0.556 120.835 120.300 -0.036 0.000 2.352 252 Y HA -0.018 4.532 4.550 -0.000 0.000 0.292 252 Y C 2.471 178.392 175.900 0.035 0.000 1.136 252 Y CA 1.558 59.656 58.100 -0.004 0.000 1.227 252 Y CB -0.169 38.307 38.460 0.026 0.000 0.991 252 Y HN 0.684 nan 8.280 nan 0.000 0.545 253 E N 0.283 120.537 120.200 0.090 0.000 2.150 253 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 253 E C 2.030 178.616 176.600 -0.023 0.000 0.985 253 E CA 1.179 57.609 56.400 0.050 0.000 0.814 253 E CB -0.172 29.574 29.700 0.077 0.000 0.752 253 E HN 0.649 nan 8.360 nan 0.000 0.466 254 Q N -0.290 119.491 119.800 -0.032 0.000 2.079 254 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 254 Q C 2.318 178.315 176.000 -0.005 0.000 0.974 254 Q CA 1.014 56.820 55.803 0.006 0.000 0.840 254 Q CB -0.046 28.710 28.738 0.030 0.000 0.898 254 Q HN 0.315 nan 8.270 nan 0.000 0.430 255 I N 0.516 120.968 120.570 -0.195 0.000 2.394 255 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 255 I C 2.153 178.103 176.117 -0.278 0.000 1.136 255 I CA 0.999 62.159 61.300 -0.234 0.000 1.425 255 I CB -0.124 37.647 38.000 -0.382 0.000 1.079 255 I HN 0.087 nan 8.210 nan 0.000 0.425 256 K N 1.044 121.279 120.400 -0.275 0.000 2.002 256 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 256 K C 2.328 178.818 176.600 -0.183 0.000 1.048 256 K CA 1.615 57.843 56.287 -0.098 0.000 0.930 256 K CB -0.299 32.245 32.500 0.073 0.000 0.714 256 K HN 0.293 nan 8.250 nan 0.000 0.438 257 A N 1.298 124.030 122.820 -0.146 0.000 1.933 257 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 257 A C 2.317 179.796 177.584 -0.176 0.000 1.175 257 A CA 1.934 53.870 52.037 -0.168 0.000 0.628 257 A CB -0.689 18.263 19.000 -0.081 0.000 0.814 257 A HN 0.370 nan 8.150 nan 0.000 0.444 258 A N -0.792 121.961 122.820 -0.111 0.000 1.930 258 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 258 A C 2.226 179.704 177.584 -0.177 0.000 1.175 258 A CA 1.707 53.681 52.037 -0.105 0.000 0.627 258 A CB -0.752 18.249 19.000 0.003 0.000 0.815 258 A HN 0.356 nan 8.150 nan 0.000 0.443 259 V N 0.206 119.960 119.914 -0.267 0.000 2.379 259 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 259 V C 2.534 178.480 176.094 -0.246 0.000 1.044 259 V CA 2.199 64.308 62.300 -0.318 0.000 1.036 259 V CB -0.518 30.888 31.823 -0.695 0.000 0.664 259 V HN 0.682 nan 8.190 nan 0.000 0.453 260 K N 0.293 120.430 120.400 -0.438 0.000 2.097 260 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 260 K C 2.121 178.544 176.600 -0.294 0.000 1.049 260 K CA 1.500 57.416 56.287 -0.617 0.000 0.933 260 K CB -0.227 31.585 32.500 -1.148 0.000 0.717 260 K HN 0.419 nan 8.250 nan 0.000 0.442 261 A N 1.286 123.965 122.820 -0.235 0.000 1.855 261 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 261 A C 2.383 179.900 177.584 -0.112 0.000 1.191 261 A CA 1.826 53.773 52.037 -0.150 0.000 0.613 261 A CB -0.943 17.979 19.000 -0.131 0.000 0.829 261 A HN 0.461 nan 8.150 nan 0.000 0.442 262 A N -0.099 122.654 122.820 -0.113 0.000 1.917 262 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 262 A C 2.491 180.041 177.584 -0.056 0.000 1.182 262 A CA 2.470 54.457 52.037 -0.083 0.000 0.633 262 A CB -1.066 17.880 19.000 -0.089 0.000 0.819 262 A HN 1.164 nan 8.150 nan 0.000 0.448 263 A N -1.009 121.785 122.820 -0.043 0.000 1.969 263 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 263 A C 1.890 179.474 177.584 0.000 0.000 1.169 263 A CA 1.704 53.744 52.037 0.006 0.000 0.635 263 A CB -0.331 18.716 19.000 0.079 0.000 0.810 263 A HN 0.611 nan 8.150 nan 0.000 0.445 264 E N -1.339 118.844 120.200 -0.028 0.000 2.474 264 E HA 0.196 4.546 4.350 -0.000 0.000 0.194 264 E C 1.329 177.912 176.600 -0.029 0.000 1.041 264 E CA 0.332 56.717 56.400 -0.024 0.000 0.874 264 E CB 0.229 29.904 29.700 -0.040 0.000 0.914 264 E HN 0.585 nan 8.360 nan 0.000 0.498 265 G N -0.198 108.580 108.800 -0.038 0.000 3.267 265 G HA2 0.151 4.111 3.960 -0.000 0.000 0.200 265 G HA3 0.151 4.111 3.960 -0.000 0.000 0.200 265 G C -0.061 174.818 174.900 -0.035 0.000 1.603 265 G CA -0.488 44.590 45.100 -0.037 0.000 0.753 265 G HN 0.056 nan 8.290 nan 0.000 0.755 269 G N 1.281 110.083 108.800 0.004 0.000 2.217 269 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 269 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 269 G C 0.288 175.181 174.900 -0.011 0.000 0.990 269 G CA 0.493 45.593 45.100 0.000 0.000 0.627 269 G HN 0.401 nan 8.290 nan 0.000 0.522 270 V N -0.323 119.576 119.914 -0.024 0.000 2.870 270 V HA 0.504 4.624 4.120 -0.000 0.000 0.232 270 V C 1.034 177.128 176.094 -0.001 0.000 1.161 270 V CA 1.050 63.324 62.300 -0.042 0.000 1.204 270 V CB 0.122 31.884 31.823 -0.100 0.000 1.003 270 V HN 0.292 nan 8.190 nan 0.000 0.499 271 L N 1.344 122.570 121.223 0.005 0.000 2.292 271 L HA 0.720 5.060 4.340 -0.000 0.000 0.284 271 L C 0.267 177.190 176.870 0.088 0.000 1.065 271 L CA 0.416 55.281 54.840 0.041 0.000 0.806 271 L CB 0.559 42.627 42.059 0.016 0.000 1.175 271 L HN 0.211 nan 8.230 nan 0.000 0.431 272 G N 3.272 112.158 108.800 0.143 0.000 2.473 272 G HA2 0.474 4.434 3.960 -0.000 0.000 0.321 272 G HA3 0.474 4.434 3.960 -0.000 0.000 0.321 272 G C -2.173 172.902 174.900 0.292 0.000 1.200 272 G CA -0.372 44.844 45.100 0.194 0.000 0.963 272 G HN 0.530 nan 8.290 nan 0.000 0.483 273 Y N -0.131 120.269 120.300 0.166 0.000 2.442 273 Y HA 0.687 5.237 4.550 -0.000 0.000 0.344 273 Y C -0.313 175.713 175.900 0.211 0.000 0.976 273 Y CA -0.582 57.646 58.100 0.213 0.000 1.040 273 Y CB 2.709 41.253 38.460 0.139 0.000 1.228 273 Y HN 0.770 nan 8.280 nan 0.000 0.451 274 T N 3.808 118.100 114.554 -0.437 0.000 2.889 274 T HA 0.359 4.709 4.350 -0.000 0.000 0.315 274 T C -0.765 173.729 174.700 -0.344 0.000 1.291 274 T CA -0.460 61.515 62.100 -0.209 0.000 1.028 274 T CB 1.616 70.513 68.868 0.049 0.000 1.235 274 T HN 0.853 nan 8.240 nan 0.000 0.491 275 E N 1.151 121.285 120.200 -0.110 0.000 2.759 275 E HA 0.178 4.528 4.350 -0.000 0.000 0.220 275 E C -0.757 175.850 176.600 0.012 0.000 0.974 275 E CA -0.374 56.005 56.400 -0.035 0.000 1.148 275 E CB 0.632 30.372 29.700 0.067 0.000 1.059 275 E HN 0.533 nan 8.360 nan 0.000 0.493 276 D N 0.980 121.386 120.400 0.009 0.000 2.433 276 D HA 0.074 4.714 4.640 -0.000 0.000 0.255 276 D C 0.046 176.354 176.300 0.014 0.000 1.226 276 D CA -0.031 53.973 54.000 0.006 0.000 1.015 276 D CB 0.607 41.395 40.800 -0.019 0.000 1.091 276 D HN -0.117 nan 8.370 nan 0.000 0.527 277 D N 0.948 121.347 120.400 -0.000 0.000 2.741 277 D HA 0.103 4.743 4.640 -0.000 0.000 0.233 277 D C 0.081 176.374 176.300 -0.012 0.000 1.160 277 D CA -0.116 53.888 54.000 0.007 0.000 1.003 277 D CB 0.038 40.837 40.800 -0.002 0.000 1.064 277 D HN 0.103 nan 8.370 nan 0.000 0.503 278 V N -0.947 118.969 119.914 0.002 0.000 2.953 278 V HA 0.623 4.743 4.120 -0.000 0.000 0.304 278 V C 0.549 176.605 176.094 -0.063 0.000 1.073 278 V CA -0.608 61.645 62.300 -0.079 0.000 1.064 278 V CB 1.490 33.271 31.823 -0.071 0.000 1.047 278 V HN 0.101 nan 8.190 nan 0.000 0.478 279 V N 0.127 119.900 119.914 -0.236 0.000 3.156 279 V HA 0.652 4.772 4.120 -0.000 0.000 0.311 279 V C 1.373 177.120 176.094 -0.579 0.000 1.208 279 V CA 0.072 62.231 62.300 -0.235 0.000 1.063 279 V CB 0.807 32.579 31.823 -0.085 0.000 1.098 279 V HN 1.323 nan 8.190 nan 0.000 0.452 280 S N 0.371 115.805 115.700 -0.445 0.000 2.365 280 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 280 S C 1.843 176.333 174.600 -0.183 0.000 1.039 280 S CA 2.475 60.476 58.200 -0.332 0.000 1.033 280 S CB -1.590 61.664 63.200 0.091 0.000 0.887 280 S HN 1.769 nan 8.310 nan 0.000 0.447 281 T N -0.495 113.965 114.554 -0.156 0.000 2.897 281 T HA -0.094 4.256 4.350 -0.000 0.000 0.271 281 T C 1.145 175.709 174.700 -0.227 0.000 1.084 281 T CA 1.382 63.398 62.100 -0.141 0.000 1.123 281 T CB -0.726 68.073 68.868 -0.116 0.000 0.865 281 T HN 0.314 nan 8.240 nan 0.000 0.496 282 D N 0.505 120.674 120.400 -0.385 0.000 2.378 282 D HA 0.055 4.695 4.640 -0.000 0.000 0.222 282 D C 0.461 176.239 176.300 -0.870 0.000 0.980 282 D CA 0.594 54.220 54.000 -0.624 0.000 0.907 282 D CB -0.220 40.094 40.800 -0.811 0.000 0.899 282 D HN 0.550 nan 8.370 nan 0.000 0.527 283 F N -0.283 119.516 119.950 -0.251 0.000 2.683 283 F HA 0.177 4.704 4.527 -0.000 0.000 0.306 283 F C 0.661 176.426 175.800 -0.058 0.000 1.102 283 F CA -0.853 57.056 58.000 -0.151 0.000 1.244 283 F CB -0.127 38.772 39.000 -0.169 0.000 1.029 283 F HN -0.311 nan 8.300 nan 0.000 0.545 284 N N 1.197 119.910 118.700 0.022 0.000 2.406 284 N HA 0.378 5.118 4.740 -0.000 0.000 0.265 284 N C 0.920 176.493 175.510 0.105 0.000 1.203 284 N CA 1.189 54.280 53.050 0.069 0.000 0.945 284 N CB 0.353 38.838 38.487 -0.002 0.000 1.165 284 N HN 0.466 nan 8.380 nan 0.000 0.485 285 G N 2.106 111.006 108.800 0.167 0.000 2.211 285 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.201 285 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.201 285 G C 0.008 174.954 174.900 0.078 0.000 0.997 285 G CA -0.153 45.011 45.100 0.108 0.000 0.652 285 G HN 0.649 nan 8.290 nan 0.000 0.500 286 E N 0.990 121.264 120.200 0.123 0.000 2.558 286 E HA 0.364 4.714 4.350 -0.000 0.000 0.255 286 E C 1.368 178.045 176.600 0.128 0.000 0.968 286 E CA 0.703 57.197 56.400 0.157 0.000 0.939 286 E CB 1.084 30.965 29.700 0.301 0.000 0.921 286 E HN 0.266 nan 8.360 nan 0.000 0.477 287 V N 3.863 123.835 119.914 0.097 0.000 3.174 287 V HA -0.038 4.082 4.120 -0.000 0.000 0.254 287 V C 0.723 176.863 176.094 0.077 0.000 1.120 287 V CA 0.229 62.571 62.300 0.069 0.000 1.114 287 V CB 0.115 31.960 31.823 0.036 0.000 0.756 287 V HN 0.701 nan 8.190 nan 0.000 0.467 288 C N 1.852 121.213 119.300 0.100 0.000 2.652 288 C HA 0.230 4.690 4.460 -0.000 0.000 0.412 288 C C 2.179 177.234 174.990 0.108 0.000 1.294 288 C CA 0.494 59.566 59.018 0.090 0.000 2.127 288 C CB 0.697 28.505 27.740 0.113 0.000 2.691 288 C HN 0.649 nan 8.230 nan 0.000 0.615 289 T N -1.463 113.133 114.554 0.071 0.000 3.107 289 T HA 0.098 4.447 4.350 -0.000 0.000 0.249 289 T C 0.411 175.146 174.700 0.059 0.000 1.096 289 T CA 0.211 62.360 62.100 0.082 0.000 1.012 289 T CB 0.057 68.942 68.868 0.029 0.000 0.977 289 T HN 0.619 nan 8.240 nan 0.000 0.527 290 S N 0.614 116.355 115.700 0.069 0.000 2.382 290 S HA 0.431 4.901 4.470 -0.000 0.000 0.228 290 S C -1.188 173.477 174.600 0.107 0.000 0.996 290 S CA -0.621 57.615 58.200 0.060 0.000 1.094 290 S CB 0.792 63.999 63.200 0.012 0.000 1.209 290 S HN 0.160 nan 8.310 nan 0.000 0.420 291 V N 5.871 125.849 119.914 0.108 0.000 2.333 291 V HA 0.450 4.570 4.120 -0.000 0.000 0.274 291 V C 0.049 176.238 176.094 0.158 0.000 1.028 291 V CA -0.626 61.756 62.300 0.138 0.000 0.851 291 V CB 0.531 32.406 31.823 0.087 0.000 1.000 291 V HN 0.825 nan 8.190 nan 0.000 0.456 292 F N 4.642 124.620 119.950 0.048 0.000 2.538 292 F HA 0.183 4.710 4.527 -0.000 0.000 0.371 292 F C 0.705 176.491 175.800 -0.022 0.000 1.087 292 F CA -0.021 57.989 58.000 0.017 0.000 1.250 292 F CB 0.560 39.607 39.000 0.079 0.000 1.110 292 F HN 0.501 nan 8.300 nan 0.000 0.570 293 D N 5.834 125.929 120.400 -0.508 0.000 2.485 293 D HA 0.292 4.932 4.640 -0.000 0.000 0.221 293 D C 0.787 176.773 176.300 -0.523 0.000 1.112 293 D CA 0.224 54.046 54.000 -0.298 0.000 0.911 293 D CB 1.280 42.038 40.800 -0.069 0.000 1.019 293 D HN 0.729 nan 8.370 nan 0.000 0.516 294 A N 5.170 127.771 122.820 -0.364 0.000 1.859 294 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 294 A C 1.984 179.606 177.584 0.063 0.000 1.198 294 A CA 1.340 53.339 52.037 -0.064 0.000 0.629 294 A CB -0.230 18.801 19.000 0.052 0.000 0.830 294 A HN 0.571 nan 8.150 nan 0.000 0.446 295 K N -0.319 120.089 120.400 0.013 0.000 2.147 295 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 295 K C 2.224 178.792 176.600 -0.053 0.000 1.049 295 K CA 1.109 57.398 56.287 0.003 0.000 0.936 295 K CB -0.389 32.118 32.500 0.013 0.000 0.722 295 K HN 0.474 nan 8.250 nan 0.000 0.446 296 A N 2.081 124.860 122.820 -0.069 0.000 1.897 296 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 296 A C 1.575 179.075 177.584 -0.140 0.000 1.181 296 A CA 1.139 53.120 52.037 -0.093 0.000 0.620 296 A CB -0.951 17.997 19.000 -0.087 0.000 0.821 296 A HN 0.344 nan 8.150 nan 0.000 0.443 297 G N -1.020 107.688 108.800 -0.154 0.000 2.732 297 G HA2 0.362 4.322 3.960 -0.000 0.000 0.244 297 G HA3 0.362 4.322 3.960 -0.000 0.000 0.244 297 G C -0.399 174.356 174.900 -0.242 0.000 1.226 297 G CA 0.602 45.634 45.100 -0.113 0.000 0.860 297 G HN 0.958 nan 8.290 nan 0.000 0.583 298 I N -0.724 119.719 120.570 -0.211 0.000 2.743 298 I HA 0.621 4.791 4.170 -0.000 0.000 0.292 298 I C -0.386 175.631 176.117 -0.167 0.000 1.343 298 I CA -0.735 60.396 61.300 -0.281 0.000 1.038 298 I CB 1.842 39.738 38.000 -0.174 0.000 1.311 298 I HN 0.772 nan 8.210 nan 0.000 0.426 299 A N 6.223 128.941 122.820 -0.170 0.000 2.304 299 A HA 0.576 4.896 4.320 -0.000 0.000 0.323 299 A C 0.029 177.614 177.584 0.000 0.000 1.195 299 A CA -0.538 51.485 52.037 -0.024 0.000 0.826 299 A CB 1.337 20.375 19.000 0.062 0.000 1.184 299 A HN 0.948 nan 8.150 nan 0.000 0.496 300 L N 2.482 123.744 121.223 0.065 0.000 2.084 300 L HA 0.195 4.535 4.340 -0.000 0.000 0.202 300 L C 0.610 177.534 176.870 0.091 0.000 1.074 300 L CA 2.049 56.955 54.840 0.109 0.000 0.757 300 L CB -0.307 41.906 42.059 0.258 0.000 0.918 300 L HN 0.949 nan 8.230 nan 0.000 0.444 301 N N -3.684 115.085 118.700 0.115 0.000 3.157 301 N HA 0.215 4.955 4.740 -0.000 0.000 0.291 301 N C -0.424 175.130 175.510 0.074 0.000 1.515 301 N CA -0.489 52.610 53.050 0.081 0.000 0.807 301 N CB -0.115 38.417 38.487 0.075 0.000 1.672 301 N HN -0.226 nan 8.380 nan 0.000 0.592 302 D N -1.295 119.134 120.400 0.049 0.000 2.390 302 D HA 0.045 4.685 4.640 -0.000 0.000 0.235 302 D C -0.281 176.031 176.300 0.020 0.000 1.040 302 D CA 0.899 54.913 54.000 0.023 0.000 0.923 302 D CB -0.515 40.294 40.800 0.015 0.000 0.886 302 D HN 0.499 nan 8.370 nan 0.000 0.532 303 N N -1.160 117.581 118.700 0.070 0.000 2.082 303 N HA 0.110 4.850 4.740 -0.000 0.000 0.228 303 N C -0.969 174.659 175.510 0.198 0.000 1.341 303 N CA -0.272 52.835 53.050 0.094 0.000 0.873 303 N CB 1.143 39.682 38.487 0.088 0.000 1.137 303 N HN -0.086 nan 8.380 nan 0.000 0.505 304 F N 1.413 121.363 119.950 -0.000 0.000 2.745 304 F HA 0.610 5.137 4.527 -0.000 0.000 0.343 304 F C -1.280 174.529 175.800 0.016 0.000 1.196 304 F CA -1.049 56.956 58.000 0.008 0.000 1.021 304 F CB 0.964 39.968 39.000 0.006 0.000 1.297 304 F HN -0.291 nan 8.300 nan 0.000 0.486 305 V N 5.915 125.644 119.914 -0.308 0.000 3.078 305 V HA 0.569 4.689 4.120 -0.000 0.000 0.311 305 V C -1.583 174.354 176.094 -0.261 0.000 1.138 305 V CA -0.796 61.383 62.300 -0.202 0.000 1.007 305 V CB 2.349 34.166 31.823 -0.010 0.000 1.045 305 V HN 0.698 nan 8.190 nan 0.000 0.432 306 K N 5.328 125.636 120.400 -0.152 0.000 2.339 306 K HA 0.671 4.991 4.320 -0.000 0.000 0.264 306 K C -1.698 174.888 176.600 -0.023 0.000 0.986 306 K CA -0.579 55.632 56.287 -0.126 0.000 0.866 306 K CB 1.161 33.580 32.500 -0.136 0.000 1.103 306 K HN 0.689 nan 8.250 nan 0.000 0.441 307 L N 3.797 125.018 121.223 -0.004 0.000 2.334 307 L HA 0.560 4.900 4.340 -0.000 0.000 0.276 307 L C -0.667 176.153 176.870 -0.084 0.000 1.014 307 L CA -1.360 53.509 54.840 0.049 0.000 0.815 307 L CB 1.956 44.146 42.059 0.219 0.000 1.268 307 L HN 0.292 nan 8.230 nan 0.000 0.428 308 V N 1.387 121.156 119.914 -0.242 0.000 2.495 308 V HA 0.554 4.674 4.120 -0.000 0.000 0.298 308 V C -0.333 175.528 176.094 -0.389 0.000 1.031 308 V CA -0.267 61.831 62.300 -0.336 0.000 0.871 308 V CB 1.884 33.478 31.823 -0.382 0.000 0.988 308 V HN 0.795 nan 8.190 nan 0.000 0.432 309 S N 3.902 119.402 115.700 -0.333 0.000 2.575 309 S HA 0.653 5.123 4.470 -0.000 0.000 0.278 309 S C -1.428 173.018 174.600 -0.256 0.000 1.139 309 S CA -0.573 57.502 58.200 -0.209 0.000 0.954 309 S CB 0.824 64.021 63.200 -0.006 0.000 1.054 309 S HN 0.539 nan 8.310 nan 0.000 0.483 310 W N 3.632 124.792 121.300 -0.233 0.000 2.332 310 W HA 0.671 5.331 4.660 -0.000 0.000 0.351 310 W C -0.474 176.016 176.519 -0.049 0.000 1.195 310 W CA -0.211 56.941 57.345 -0.322 0.000 1.334 310 W CB 0.757 29.563 29.460 -1.091 0.000 1.206 310 W HN 0.676 nan 8.180 nan 0.000 0.637 311 Y N -0.925 119.412 120.300 0.061 0.000 2.465 311 Y HA 0.210 4.760 4.550 -0.000 0.000 0.323 311 Y C -1.332 174.626 175.900 0.097 0.000 1.191 311 Y CA -2.047 56.089 58.100 0.059 0.000 1.082 311 Y CB 0.477 38.956 38.460 0.032 0.000 1.334 311 Y HN 0.359 nan 8.280 nan 0.000 0.449 312 D N 4.094 124.592 120.400 0.164 0.000 2.453 312 D HA 0.067 4.707 4.640 -0.000 0.000 0.223 312 D C 0.561 176.942 176.300 0.134 0.000 1.183 312 D CA 0.011 54.074 54.000 0.106 0.000 0.933 312 D CB 0.390 41.295 40.800 0.175 0.000 1.038 312 D HN 0.797 nan 8.370 nan 0.000 0.513 313 N N 2.844 121.545 118.700 0.002 0.000 2.493 313 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 313 N C 0.803 176.412 175.510 0.166 0.000 1.041 313 N CA 0.976 54.096 53.050 0.116 0.000 0.904 313 N CB 0.203 38.665 38.487 -0.042 0.000 0.948 313 N HN 0.584 nan 8.380 nan 0.000 0.446 314 E N 0.129 120.429 120.200 0.166 0.000 2.121 314 E HA 0.050 4.400 4.350 -0.000 0.000 0.194 314 E C 1.639 178.339 176.600 0.167 0.000 0.940 314 E CA 0.695 57.206 56.400 0.185 0.000 0.884 314 E CB 0.085 29.925 29.700 0.233 0.000 0.874 314 E HN 0.200 nan 8.360 nan 0.000 0.471 315 T N 0.533 115.158 114.554 0.119 0.000 2.674 315 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 315 T C 1.801 176.559 174.700 0.097 0.000 1.039 315 T CA 1.340 63.467 62.100 0.045 0.000 1.150 315 T CB -0.714 68.160 68.868 0.011 0.000 0.864 315 T HN 0.328 nan 8.240 nan 0.000 0.427 316 G N 0.121 109.012 108.800 0.153 0.000 2.511 316 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 316 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 316 G C 1.372 176.365 174.900 0.155 0.000 1.218 316 G CA 1.037 46.229 45.100 0.153 0.000 0.788 316 G HN 0.524 nan 8.290 nan 0.000 0.560 317 Y N 2.034 122.392 120.300 0.096 0.000 2.114 317 Y HA -0.214 4.336 4.550 -0.000 0.000 0.282 317 Y C 3.181 179.122 175.900 0.069 0.000 1.165 317 Y CA 2.074 60.225 58.100 0.085 0.000 1.148 317 Y CB -0.318 38.208 38.460 0.110 0.000 0.972 317 Y HN 0.234 nan 8.280 nan 0.000 0.504 318 S N 0.430 116.216 115.700 0.144 0.000 2.368 318 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 318 S C 1.809 176.391 174.600 -0.030 0.000 1.030 318 S CA 1.290 59.519 58.200 0.049 0.000 0.999 318 S CB -0.429 62.825 63.200 0.090 0.000 0.844 318 S HN 0.572 nan 8.310 nan 0.000 0.459 319 N N 0.920 119.612 118.700 -0.013 0.000 2.106 319 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 319 N C 1.572 177.055 175.510 -0.045 0.000 1.029 319 N CA 1.048 54.083 53.050 -0.024 0.000 0.848 319 N CB -0.138 38.343 38.487 -0.009 0.000 1.007 319 N HN 0.172 nan 8.380 nan 0.000 0.423 320 K N 0.897 121.253 120.400 -0.074 0.000 2.211 320 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 320 K C 1.972 178.534 176.600 -0.064 0.000 1.050 320 K CA 0.200 56.443 56.287 -0.074 0.000 0.945 320 K CB -0.582 31.848 32.500 -0.116 0.000 0.732 320 K HN -0.028 nan 8.250 nan 0.000 0.451 321 V N 1.010 120.810 119.914 -0.190 0.000 2.287 321 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 321 V C 2.076 178.128 176.094 -0.070 0.000 1.053 321 V CA 1.673 63.869 62.300 -0.174 0.000 1.027 321 V CB -0.416 31.280 31.823 -0.210 0.000 0.646 321 V HN 0.243 nan 8.190 nan 0.000 0.447 322 L N -0.449 120.743 121.223 -0.052 0.000 2.093 322 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 322 L C 2.307 179.174 176.870 -0.006 0.000 1.085 322 L CA 1.399 56.218 54.840 -0.035 0.000 0.755 322 L CB -0.732 41.307 42.059 -0.033 0.000 0.904 322 L HN 0.320 nan 8.230 nan 0.000 0.435 323 D N -0.024 120.397 120.400 0.034 0.000 2.178 323 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 323 D C 2.013 178.425 176.300 0.186 0.000 0.980 323 D CA 0.955 55.023 54.000 0.114 0.000 0.842 323 D CB 0.071 40.946 40.800 0.125 0.000 0.948 323 D HN 0.136 nan 8.370 nan 0.000 0.472 324 L N 0.401 121.697 121.223 0.122 0.000 2.131 324 L HA 0.082 4.422 4.340 -0.000 0.000 0.206 324 L C 1.975 178.721 176.870 -0.206 0.000 1.087 324 L CA 1.019 55.769 54.840 -0.151 0.000 0.767 324 L CB -0.527 41.479 42.059 -0.088 0.000 0.917 324 L HN -0.048 nan 8.230 nan 0.000 0.441 325 I N -0.195 120.305 120.570 -0.117 0.000 2.142 325 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 325 I C 2.538 178.586 176.117 -0.115 0.000 1.078 325 I CA 1.339 62.561 61.300 -0.130 0.000 1.343 325 I CB -0.413 37.528 38.000 -0.097 0.000 1.046 325 I HN 0.342 nan 8.210 nan 0.000 0.405 326 A N -0.404 122.380 122.820 -0.061 0.000 1.940 326 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 326 A C 2.092 179.655 177.584 -0.035 0.000 1.176 326 A CA 2.044 54.060 52.037 -0.036 0.000 0.631 326 A CB -0.901 18.100 19.000 0.003 0.000 0.814 326 A HN 0.519 nan 8.150 nan 0.000 0.446 327 H N 0.947 119.909 119.070 -0.180 0.000 2.253 327 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 327 H C 1.882 177.061 175.328 -0.249 0.000 1.064 327 H CA 2.251 58.155 56.048 -0.242 0.000 1.264 327 H CB -0.472 28.987 29.762 -0.505 0.000 1.371 327 H HN 0.507 nan 8.280 nan 0.000 0.493 328 I N -1.797 118.503 120.570 -0.450 0.000 2.657 328 I HA -0.174 3.996 4.170 -0.000 0.000 0.261 328 I C 2.087 178.130 176.117 -0.123 0.000 1.212 328 I CA 1.536 62.577 61.300 -0.431 0.000 1.453 328 I CB -0.371 37.201 38.000 -0.713 0.000 1.092 328 I HN 0.070 nan 8.210 nan 0.000 0.452 329 S N 1.321 116.936 115.700 -0.142 0.000 2.377 329 S HA -0.055 4.415 4.470 -0.000 0.000 0.223 329 S C 1.132 175.688 174.600 -0.073 0.000 1.030 329 S CA 0.858 59.006 58.200 -0.087 0.000 0.970 329 S CB -0.194 62.957 63.200 -0.081 0.000 0.830 329 S HN 0.662 nan 8.310 nan 0.000 0.473 330 K N 0.000 120.345 120.400 -0.091 0.000 2.780 330 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 330 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 330 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543