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 3bv2_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLARX XXXXXXXXXA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.355 176.300 0.091 0.000 0.893 5 R CA 0.000 56.153 56.100 0.089 0.000 0.921 5 R CB 0.000 30.353 30.300 0.088 0.000 0.687 6 P HA 0.552 nan 4.420 nan 0.000 0.342 6 P C -1.323 176.072 177.300 0.159 0.000 1.204 6 P CA -0.512 62.647 63.100 0.098 0.000 0.811 6 P CB 1.258 32.979 31.700 0.036 0.000 1.398 7 T N 0.025 114.641 114.554 0.104 0.000 2.779 7 T HA 0.530 5.563 4.350 1.138 0.000 0.280 7 T C -0.458 174.333 174.700 0.152 0.000 0.987 7 T CA 0.052 62.243 62.100 0.152 0.000 0.966 7 T CB 0.263 69.181 68.868 0.082 0.000 0.933 7 T HN 0.115 nan 8.240 nan 0.000 0.442 8 F N 2.073 122.042 119.950 0.032 0.000 2.461 8 F HA 0.715 5.923 4.527 1.136 0.000 0.337 8 F C -0.279 175.617 175.800 0.160 0.000 1.079 8 F CA -1.024 56.988 58.000 0.020 0.000 1.032 8 F CB 1.112 40.092 39.000 -0.034 0.000 1.327 8 F HN 0.616 nan 8.300 nan 0.000 0.491 9 Y N -0.782 119.625 120.300 0.177 0.000 2.314 9 Y HA 0.503 5.736 4.550 1.139 0.000 0.317 9 Y C -0.802 175.190 175.900 0.153 0.000 1.234 9 Y CA -1.482 56.692 58.100 0.122 0.000 1.111 9 Y CB 0.429 38.920 38.460 0.052 0.000 1.283 9 Y HN 0.571 nan 8.280 nan 0.000 0.418 10 R N 3.093 123.732 120.500 0.232 0.000 2.707 10 R HA 0.547 5.569 4.340 1.138 0.000 0.270 10 R C -0.875 175.560 176.300 0.226 0.000 1.083 10 R CA 0.118 56.326 56.100 0.179 0.000 1.182 10 R CB 0.881 31.277 30.300 0.160 0.000 1.084 10 R HN 0.990 nan 8.270 nan 0.000 0.528 11 Q N 0.423 120.348 119.800 0.209 0.000 2.852 11 Q HA 0.055 5.077 4.340 1.138 0.000 0.250 11 Q C -2.124 174.023 176.000 0.245 0.000 0.988 11 Q CA -0.899 55.035 55.803 0.219 0.000 0.905 11 Q CB 0.697 29.587 28.738 0.253 0.000 1.896 11 Q HN 0.711 nan 8.270 nan 0.000 0.464 12 E N 3.541 123.862 120.200 0.202 0.000 2.212 12 E HA 0.753 5.786 4.350 1.138 0.000 0.268 12 E C -1.442 175.273 176.600 0.192 0.000 0.902 12 E CA -0.947 55.587 56.400 0.222 0.000 0.779 12 E CB 1.926 31.718 29.700 0.153 0.000 1.172 12 E HN 0.555 nan 8.360 nan 0.000 0.409 13 L N 3.355 124.728 121.223 0.250 0.000 2.431 13 L HA 0.373 5.396 4.340 1.138 0.000 0.266 13 L C 0.270 177.242 176.870 0.170 0.000 0.978 13 L CA -0.754 54.176 54.840 0.150 0.000 0.822 13 L CB 1.811 43.885 42.059 0.024 0.000 1.310 13 L HN 0.741 nan 8.230 nan 0.000 0.409 14 N N 1.489 120.250 118.700 0.102 0.000 1.861 14 N HA -0.286 5.137 4.740 1.138 0.000 0.216 14 N C 0.497 176.056 175.510 0.081 0.000 0.784 14 N CA 2.333 55.436 53.050 0.088 0.000 4.053 14 N CB -0.536 38.017 38.487 0.110 0.000 0.716 14 N HN 0.764 nan 8.380 nan 0.000 0.274 15 K N -1.601 118.861 120.400 0.104 0.000 1.941 15 K HA -0.022 4.980 4.320 1.138 0.000 0.101 15 K C -1.012 175.636 176.600 0.080 0.000 1.926 15 K CA 0.743 57.075 56.287 0.077 0.000 0.903 15 K CB -0.262 32.266 32.500 0.047 0.000 2.373 15 K HN 0.375 nan 8.250 nan 0.000 0.405 16 T N -0.195 114.438 114.554 0.132 0.000 2.824 16 T HA 0.530 5.563 4.350 1.138 0.000 0.282 16 T C -0.191 174.609 174.700 0.166 0.000 0.993 16 T CA -0.890 61.265 62.100 0.091 0.000 0.967 16 T CB 1.159 70.056 68.868 0.050 0.000 0.960 16 T HN 0.251 nan 8.240 nan 0.000 0.441 17 I N 3.341 123.948 120.570 0.062 0.000 2.581 17 I HA 0.526 5.379 4.170 1.138 0.000 0.288 17 I C -1.574 174.575 176.117 0.053 0.000 1.047 17 I CA -0.820 60.560 61.300 0.134 0.000 1.374 17 I CB 0.741 38.802 38.000 0.100 0.000 1.423 17 I HN 0.807 nan 8.210 nan 0.000 0.549 18 W N 5.707 127.089 121.300 0.136 0.000 2.393 18 W HA 0.441 5.783 4.660 1.136 0.000 0.315 18 W C -0.480 176.081 176.519 0.071 0.000 1.009 18 W CA -0.443 57.012 57.345 0.183 0.000 1.313 18 W CB 1.106 30.638 29.460 0.121 0.000 1.269 18 W HN 0.500 nan 8.180 nan 0.000 0.420 19 E N 2.844 123.198 120.200 0.256 0.000 2.042 19 E HA 0.334 5.367 4.350 1.138 0.000 0.260 19 E C -0.359 176.305 176.600 0.106 0.000 0.975 19 E CA -0.379 56.143 56.400 0.202 0.000 0.799 19 E CB 0.704 30.563 29.700 0.264 0.000 1.131 19 E HN 0.309 nan 8.360 nan 0.000 0.423 20 V N 0.991 120.715 119.914 -0.317 0.000 2.960 20 V HA 0.750 5.553 4.120 1.138 0.000 0.315 20 V C -2.727 172.559 176.094 -1.346 0.000 1.087 20 V CA -3.144 58.641 62.300 -0.858 0.000 0.982 20 V CB 1.853 33.417 31.823 -0.431 0.000 1.039 20 V HN 0.290 nan 8.190 nan 0.000 0.437 21 P HA 0.224 nan 4.420 nan 0.000 0.269 21 P C 0.496 177.610 177.300 -0.310 0.000 1.215 21 P CA -0.003 62.467 63.100 -1.049 0.000 0.780 21 P CB 0.402 31.562 31.700 -0.900 0.000 0.898 22 E N 2.231 122.369 120.200 -0.104 0.000 2.265 22 E HA -0.225 4.808 4.350 1.138 0.000 0.196 22 E C 1.675 178.236 176.600 -0.064 0.000 0.996 22 E CA 0.813 57.244 56.400 0.052 0.000 0.832 22 E CB -0.227 29.462 29.700 -0.018 0.000 0.756 22 E HN 0.544 nan 8.360 nan 0.000 0.491 23 R N 0.423 120.767 120.500 -0.259 0.000 2.241 23 R HA -0.106 4.917 4.340 1.138 0.000 0.224 23 R C 0.041 176.056 176.300 -0.476 0.000 1.101 23 R CA 0.815 56.668 56.100 -0.412 0.000 0.995 23 R CB -0.344 29.593 30.300 -0.605 0.000 0.870 23 R HN 0.064 nan 8.270 nan 0.000 0.463 24 Y N 1.606 121.909 120.300 0.004 0.000 2.331 24 Y HA 0.398 5.630 4.550 1.137 0.000 0.338 24 Y C 0.085 176.082 175.900 0.162 0.000 0.976 24 Y CA -0.983 57.151 58.100 0.057 0.000 1.137 24 Y CB 1.361 39.820 38.460 -0.002 0.000 1.172 24 Y HN -0.050 nan 8.280 nan 0.000 0.478 25 Q N 1.166 121.138 119.800 0.286 0.000 2.458 25 Q HA 0.361 5.384 4.340 1.138 0.000 0.282 25 Q C -0.415 175.693 176.000 0.179 0.000 1.106 25 Q CA -1.200 54.726 55.803 0.205 0.000 0.814 25 Q CB 1.857 30.654 28.738 0.099 0.000 1.425 25 Q HN 0.735 nan 8.270 nan 0.000 0.437 26 N N -0.238 118.526 118.700 0.106 0.000 2.780 26 N HA -0.145 5.278 4.740 1.138 0.000 0.247 26 N C -1.003 174.531 175.510 0.041 0.000 1.076 26 N CA 0.155 53.242 53.050 0.062 0.000 0.688 26 N CB -0.941 37.585 38.487 0.065 0.000 0.957 26 N HN 0.416 nan 8.380 nan 0.000 0.551 27 L N 0.751 121.986 121.223 0.020 0.000 2.565 27 L HA 0.109 5.132 4.340 1.138 0.000 0.275 27 L C 0.331 177.117 176.870 -0.140 0.000 1.137 27 L CA 0.643 55.418 54.840 -0.108 0.000 0.915 27 L CB -0.253 41.684 42.059 -0.203 0.000 1.232 27 L HN 0.290 nan 8.230 nan 0.000 0.473 28 S N 4.417 120.040 115.700 -0.130 0.000 2.498 28 S HA 0.564 5.717 4.470 1.138 0.000 0.317 28 S C -2.464 172.053 174.600 -0.138 0.000 1.090 28 S CA -1.802 56.336 58.200 -0.104 0.000 1.089 28 S CB 1.728 64.900 63.200 -0.046 0.000 0.997 28 S HN 0.311 nan 8.310 nan 0.000 0.470 29 P HA 0.120 nan 4.420 nan 0.000 0.269 29 P C 0.212 177.481 177.300 -0.051 0.000 1.211 29 P CA -0.256 62.780 63.100 -0.107 0.000 0.781 29 P CB 0.549 32.221 31.700 -0.047 0.000 0.877 30 V N 0.205 120.105 119.914 -0.024 0.000 3.058 30 V HA 0.488 5.291 4.120 1.138 0.000 0.233 30 V C 0.752 176.857 176.094 0.019 0.000 1.255 30 V CA 1.058 63.358 62.300 -0.000 0.000 1.267 30 V CB 0.164 31.990 31.823 0.004 0.000 1.049 30 V HN 0.812 nan 8.190 nan 0.000 0.486 31 G N -0.669 108.153 108.800 0.036 0.000 2.556 31 G HA2 0.550 5.192 3.960 1.138 0.000 0.294 31 G HA3 0.550 5.192 3.960 1.138 0.000 0.294 31 G C -1.080 173.854 174.900 0.057 0.000 1.516 31 G CA 0.240 45.364 45.100 0.040 0.000 0.824 31 G HN 0.106 nan 8.290 nan 0.000 0.535 32 S N -1.085 114.641 115.700 0.043 0.000 2.894 32 S HA 0.970 6.122 4.470 1.138 0.000 0.298 32 S C 0.640 175.240 174.600 0.000 0.000 1.054 32 S CA 0.181 58.404 58.200 0.038 0.000 0.903 32 S CB 0.969 64.195 63.200 0.044 0.000 1.356 32 S HN 2.580 nan 8.310 nan 0.000 0.626 33 G N -0.238 108.543 108.800 -0.031 0.000 2.819 33 G HA2 0.347 4.989 3.960 1.138 0.000 0.682 33 G HA3 0.347 4.989 3.960 1.138 0.000 0.682 33 G C 0.236 175.070 174.900 -0.110 0.000 1.481 33 G CA -0.163 44.894 45.100 -0.073 0.000 0.904 33 G HN 2.095 nan 8.290 nan 0.000 0.563 34 A N -0.862 121.837 122.820 -0.201 0.000 5.108 34 A HA 0.006 5.009 4.320 1.138 0.000 0.258 34 A C 0.664 177.908 177.584 -0.567 0.000 2.283 34 A CA 1.874 53.716 52.037 -0.325 0.000 0.714 34 A CB -1.150 17.785 19.000 -0.109 0.000 1.031 34 A HN 2.385 nan 8.150 nan 0.000 0.324 35 Y N 0.314 120.453 120.300 -0.270 0.000 2.719 35 Y HA 0.521 5.757 4.550 1.143 0.000 0.251 35 Y C 1.628 177.335 175.900 -0.322 0.000 1.159 35 Y CA 0.652 58.545 58.100 -0.345 0.000 1.166 35 Y CB 0.767 38.908 38.460 -0.532 0.000 1.219 35 Y HN 1.063 nan 8.280 nan 0.000 0.551 36 G N -0.591 108.133 108.800 -0.127 0.000 2.522 36 G HA2 0.276 4.919 3.960 1.138 0.000 0.177 36 G HA3 0.276 4.919 3.960 1.138 0.000 0.177 36 G C -0.029 174.826 174.900 -0.075 0.000 1.298 36 G CA 0.313 45.338 45.100 -0.125 0.000 0.670 36 G HN 0.383 nan 8.290 nan 0.000 0.664 37 S N -1.070 114.629 115.700 -0.000 0.000 2.994 37 S HA 0.080 5.232 4.470 1.138 0.000 0.848 37 S C -0.491 174.242 174.600 0.222 0.000 0.929 37 S CA 0.560 58.818 58.200 0.097 0.000 1.388 37 S CB -1.450 61.813 63.200 0.104 0.000 1.001 37 S HN 2.131 nan 8.310 nan 0.000 0.347 38 V N 4.075 124.115 119.914 0.210 0.000 3.001 38 V HA 0.963 5.766 4.120 1.138 0.000 0.314 38 V C 0.273 176.414 176.094 0.079 0.000 1.099 38 V CA -0.173 62.264 62.300 0.229 0.000 0.989 38 V CB 2.079 33.978 31.823 0.127 0.000 1.040 38 V HN 1.429 nan 8.190 nan 0.000 0.434 39 C N 3.229 122.489 119.300 -0.067 0.000 2.707 39 C HA 0.941 6.083 4.460 1.138 0.000 0.313 39 C C 0.527 175.431 174.990 -0.142 0.000 1.209 39 C CA -0.078 58.783 59.018 -0.262 0.000 1.635 39 C CB 1.388 28.690 27.740 -0.730 0.000 2.206 39 C HN 1.353 nan 8.230 nan 0.000 0.485 40 A N 1.648 124.404 122.820 -0.107 0.000 2.301 40 A HA 0.901 5.904 4.320 1.138 0.000 0.312 40 A C -0.172 177.394 177.584 -0.030 0.000 1.182 40 A CA 0.067 52.079 52.037 -0.041 0.000 0.826 40 A CB 0.598 19.592 19.000 -0.011 0.000 1.134 40 A HN 1.507 nan 8.150 nan 0.000 0.501 41 A N 1.241 124.075 122.820 0.023 0.000 2.583 41 A HA 0.766 5.769 4.320 1.138 0.000 0.289 41 A C -1.409 176.280 177.584 0.176 0.000 1.151 41 A CA -0.484 51.612 52.037 0.098 0.000 0.695 41 A CB 0.790 19.852 19.000 0.104 0.000 1.290 41 A HN 1.360 nan 8.150 nan 0.000 0.419 42 F N 1.077 121.081 119.950 0.090 0.000 2.427 42 F HA 0.508 5.720 4.527 1.141 0.000 0.346 42 F C -0.311 175.546 175.800 0.095 0.000 1.120 42 F CA -0.460 57.584 58.000 0.073 0.000 1.033 42 F CB 1.248 40.267 39.000 0.032 0.000 1.126 42 F HN 0.522 nan 8.300 nan 0.000 0.462 43 D N 3.933 124.048 120.400 -0.475 0.000 2.365 43 D HA 0.079 5.402 4.640 1.138 0.000 0.237 43 D C 1.267 177.303 176.300 -0.440 0.000 1.190 43 D CA 0.160 53.956 54.000 -0.339 0.000 0.867 43 D CB 1.275 41.931 40.800 -0.240 0.000 1.050 43 D HN 0.708 nan 8.370 nan 0.000 0.491 44 T N 1.226 115.713 114.554 -0.111 0.000 2.951 44 T HA -0.167 4.866 4.350 1.138 0.000 0.268 44 T C 1.654 176.336 174.700 -0.030 0.000 1.073 44 T CA 0.954 63.106 62.100 0.087 0.000 1.134 44 T CB -0.039 68.894 68.868 0.108 0.000 0.884 44 T HN 0.350 nan 8.240 nan 0.000 0.479 45 K N 1.250 121.570 120.400 -0.133 0.000 2.365 45 K HA -0.035 4.968 4.320 1.138 0.000 0.199 45 K C 2.101 178.653 176.600 -0.081 0.000 1.045 45 K CA 1.502 57.728 56.287 -0.101 0.000 0.962 45 K CB -0.083 32.342 32.500 -0.126 0.000 0.759 45 K HN 0.581 nan 8.250 nan 0.000 0.469 46 T N -4.946 109.532 114.554 -0.126 0.000 2.958 46 T HA 0.222 5.255 4.350 1.138 0.000 0.256 46 T C 1.231 175.856 174.700 -0.125 0.000 0.983 46 T CA 0.508 62.541 62.100 -0.112 0.000 0.924 46 T CB 0.600 69.394 68.868 -0.124 0.000 1.136 46 T HN 0.260 nan 8.240 nan 0.000 0.506 47 G N 1.380 110.053 108.800 -0.211 0.000 2.168 47 G HA2 -0.169 4.474 3.960 1.138 0.000 0.263 47 G HA3 -0.169 4.474 3.960 1.138 0.000 0.263 47 G C -0.239 174.415 174.900 -0.411 0.000 0.977 47 G CA 0.436 45.465 45.100 -0.119 0.000 0.659 47 G HN 0.585 nan 8.290 nan 0.000 0.533 48 L N -0.093 120.803 121.223 -0.546 0.000 2.352 48 L HA 0.667 5.690 4.340 1.138 0.000 0.269 48 L C 1.041 177.609 176.870 -0.504 0.000 1.034 48 L CA -1.208 53.414 54.840 -0.362 0.000 0.806 48 L CB 1.228 43.192 42.059 -0.158 0.000 1.244 48 L HN 0.203 nan 8.230 nan 0.000 0.447 49 R N 0.600 120.982 120.500 -0.195 0.000 2.357 49 R HA 0.636 5.659 4.340 1.138 0.000 0.296 49 R C -0.742 175.522 176.300 -0.060 0.000 1.052 49 R CA -0.521 55.528 56.100 -0.086 0.000 0.988 49 R CB 1.490 31.820 30.300 0.049 0.000 1.025 49 R HN 0.504 nan 8.270 nan 0.000 0.469 50 V N -1.164 118.730 119.914 -0.033 0.000 3.074 50 V HA 0.898 5.701 4.120 1.138 0.000 0.314 50 V C -0.717 175.372 176.094 -0.009 0.000 1.117 50 V CA -1.111 61.172 62.300 -0.029 0.000 1.014 50 V CB 2.026 33.838 31.823 -0.019 0.000 1.057 50 V HN 0.818 nan 8.190 nan 0.000 0.438 51 A N 2.196 125.009 122.820 -0.010 0.000 2.288 51 A HA 0.841 5.844 4.320 1.138 0.000 0.320 51 A C -0.651 176.923 177.584 -0.018 0.000 1.217 51 A CA -0.621 51.414 52.037 -0.003 0.000 0.840 51 A CB 1.255 20.268 19.000 0.021 0.000 1.179 51 A HN 1.368 nan 8.150 nan 0.000 0.504 52 V N 3.011 122.923 119.914 -0.003 0.000 2.409 52 V HA 0.403 5.206 4.120 1.138 0.000 0.291 52 V C 0.018 176.246 176.094 0.223 0.000 1.020 52 V CA -0.590 61.745 62.300 0.058 0.000 0.848 52 V CB 1.562 33.415 31.823 0.050 0.000 0.990 52 V HN 0.912 nan 8.190 nan 0.000 0.430 53 K N 4.428 124.914 120.400 0.143 0.000 2.293 53 K HA 0.503 5.506 4.320 1.138 0.000 0.267 53 K C -0.316 176.238 176.600 -0.076 0.000 1.010 53 K CA -0.707 55.646 56.287 0.110 0.000 0.875 53 K CB 0.926 33.429 32.500 0.005 0.000 1.106 53 K HN 0.648 nan 8.250 nan 0.000 0.450 54 K N 6.093 126.346 120.400 -0.246 0.000 2.264 54 K HA 0.224 5.227 4.320 1.138 0.000 0.277 54 K C -0.790 175.436 176.600 -0.624 0.000 1.067 54 K CA -0.474 55.267 56.287 -0.909 0.000 0.900 54 K CB 0.575 32.064 32.500 -1.684 0.000 1.124 54 K HN 0.545 nan 8.250 nan 0.000 0.469 55 L N 3.151 124.029 121.223 -0.575 0.000 2.461 55 L HA 0.108 5.130 4.340 1.138 0.000 0.272 55 L C 0.060 176.686 176.870 -0.408 0.000 1.197 55 L CA -0.243 54.343 54.840 -0.423 0.000 0.836 55 L CB 1.184 42.992 42.059 -0.419 0.000 1.105 55 L HN 0.736 nan 8.230 nan 0.000 0.477 56 S N 2.187 117.715 115.700 -0.286 0.000 2.489 56 S HA 0.270 5.423 4.470 1.138 0.000 0.277 56 S C 0.125 174.644 174.600 -0.134 0.000 1.230 56 S CA -0.610 57.464 58.200 -0.210 0.000 1.053 56 S CB 0.824 63.938 63.200 -0.142 0.000 0.955 56 S HN 0.519 nan 8.310 nan 0.000 0.488 57 R N 2.050 122.461 120.500 -0.148 0.000 3.109 57 R HA -0.154 4.869 4.340 1.138 0.000 0.241 57 R C -2.285 173.965 176.300 -0.083 0.000 0.882 57 R CA 0.209 56.251 56.100 -0.097 0.000 0.604 57 R CB -1.862 28.409 30.300 -0.047 0.000 1.040 57 R HN 0.465 nan 8.270 nan 0.000 0.480 58 P HA -0.199 nan 4.420 nan 0.000 0.217 58 P C 0.255 177.061 177.300 -0.823 0.000 1.151 58 P CA 1.527 64.159 63.100 -0.779 0.000 0.849 58 P CB 0.079 30.989 31.700 -1.318 0.000 0.787 59 F N -1.919 117.993 119.950 -0.063 0.000 2.835 59 F HA 0.314 5.521 4.527 1.133 0.000 0.342 59 F C 1.902 177.676 175.800 -0.045 0.000 1.202 59 F CA -0.668 57.305 58.000 -0.045 0.000 1.240 59 F CB -0.743 38.190 39.000 -0.111 0.000 1.005 59 F HN -0.111 nan 8.300 nan 0.000 0.507 60 Q N 1.088 120.901 119.800 0.022 0.000 2.123 60 Q HA -0.026 4.997 4.340 1.138 0.000 0.199 60 Q C 0.461 176.411 176.000 -0.084 0.000 0.966 60 Q CA 1.419 57.175 55.803 -0.078 0.000 0.845 60 Q CB 0.373 28.981 28.738 -0.217 0.000 0.907 60 Q HN 0.430 nan 8.270 nan 0.000 0.439 61 S N -1.693 113.954 115.700 -0.089 0.000 2.704 61 S HA 0.366 5.519 4.470 1.138 0.000 0.296 61 S C 0.675 175.321 174.600 0.078 0.000 1.138 61 S CA -0.816 57.364 58.200 -0.033 0.000 0.875 61 S CB 0.570 63.705 63.200 -0.109 0.000 1.151 61 S HN 0.215 nan 8.310 nan 0.000 0.500 62 I N 0.684 121.306 120.570 0.086 0.000 2.439 62 I HA -0.080 4.773 4.170 1.138 0.000 0.251 62 I C 1.546 177.686 176.117 0.038 0.000 1.139 62 I CA 0.818 62.197 61.300 0.131 0.000 1.438 62 I CB -0.144 37.951 38.000 0.159 0.000 1.085 62 I HN 0.593 nan 8.210 nan 0.000 0.427 63 I N -0.349 120.246 120.570 0.042 0.000 2.353 63 I HA -0.265 4.588 4.170 1.138 0.000 0.248 63 I C 2.439 178.546 176.117 -0.016 0.000 1.119 63 I CA 1.701 63.002 61.300 0.000 0.000 1.417 63 I CB -1.673 36.359 38.000 0.054 0.000 1.078 63 I HN 0.365 nan 8.210 nan 0.000 0.421 64 H N 0.661 119.667 119.070 -0.106 0.000 2.326 64 H HA -0.039 5.200 4.556 1.139 0.000 0.301 64 H C 2.259 177.489 175.328 -0.164 0.000 1.081 64 H CA 1.295 57.255 56.048 -0.148 0.000 1.334 64 H CB 0.417 30.119 29.762 -0.099 0.000 1.385 64 H HN 0.288 nan 8.280 nan 0.000 0.504 65 A N 1.380 124.256 122.820 0.092 0.000 1.883 65 A HA -0.205 4.798 4.320 1.138 0.000 0.217 65 A C 2.266 179.814 177.584 -0.061 0.000 1.186 65 A CA 1.781 53.944 52.037 0.211 0.000 0.624 65 A CB -0.424 18.804 19.000 0.381 0.000 0.822 65 A HN 0.278 nan 8.150 nan 0.000 0.444 66 K N -0.184 119.922 120.400 -0.490 0.000 2.155 66 K HA -0.142 4.861 4.320 1.138 0.000 0.203 66 K C 2.290 178.668 176.600 -0.370 0.000 1.052 66 K CA 1.268 57.010 56.287 -0.910 0.000 0.948 66 K CB -0.144 31.630 32.500 -1.210 0.000 0.728 66 K HN 0.588 nan 8.250 nan 0.000 0.448 67 R N -0.205 120.123 120.500 -0.285 0.000 2.148 67 R HA -0.024 4.998 4.340 1.138 0.000 0.223 67 R C 1.431 177.585 176.300 -0.244 0.000 1.088 67 R CA 1.649 57.589 56.100 -0.267 0.000 0.985 67 R CB -0.326 29.723 30.300 -0.418 0.000 0.880 67 R HN -0.028 nan 8.270 nan 0.000 0.451 68 T N 0.261 114.685 114.554 -0.218 0.000 2.812 68 T HA -0.141 4.892 4.350 1.138 0.000 0.264 68 T C 1.260 175.951 174.700 -0.016 0.000 1.042 68 T CA 1.261 63.260 62.100 -0.168 0.000 1.140 68 T CB -0.404 68.316 68.868 -0.248 0.000 0.870 68 T HN 0.332 nan 8.240 nan 0.000 0.445 69 Y N 2.423 122.668 120.300 -0.092 0.000 2.163 69 Y HA -0.062 5.183 4.550 1.159 0.000 0.288 69 Y C 2.683 178.458 175.900 -0.209 0.000 1.136 69 Y CA 1.346 59.390 58.100 -0.093 0.000 1.147 69 Y CB -0.320 38.078 38.460 -0.104 0.000 0.987 69 Y HN -0.037 nan 8.280 nan 0.000 0.509 70 R N 0.501 120.861 120.500 -0.234 0.000 2.094 70 R HA -0.262 4.760 4.340 1.138 0.000 0.239 70 R C 2.354 178.611 176.300 -0.072 0.000 1.137 70 R CA 2.263 58.308 56.100 -0.091 0.000 0.943 70 R CB -0.563 29.839 30.300 0.170 0.000 0.850 70 R HN 0.568 nan 8.270 nan 0.000 0.433 71 E N -0.027 120.131 120.200 -0.070 0.000 2.072 71 E HA -0.201 4.832 4.350 1.138 0.000 0.191 71 E C 2.041 178.605 176.600 -0.061 0.000 0.985 71 E CA 1.068 57.447 56.400 -0.035 0.000 0.801 71 E CB -0.059 29.622 29.700 -0.031 0.000 0.750 71 E HN 0.279 nan 8.360 nan 0.000 0.452 72 L N 1.461 122.624 121.223 -0.101 0.000 2.017 72 L HA -0.166 4.856 4.340 1.138 0.000 0.208 72 L C 2.316 179.138 176.870 -0.080 0.000 1.073 72 L CA 1.694 56.487 54.840 -0.079 0.000 0.745 72 L CB -0.473 41.559 42.059 -0.044 0.000 0.894 72 L HN 0.030 nan 8.230 nan 0.000 0.432 73 R N -0.677 119.701 120.500 -0.204 0.000 2.081 73 R HA -0.109 4.914 4.340 1.138 0.000 0.235 73 R C 2.328 178.666 176.300 0.064 0.000 1.131 73 R CA 1.520 57.544 56.100 -0.126 0.000 0.960 73 R CB -0.834 29.228 30.300 -0.398 0.000 0.856 73 R HN 0.407 nan 8.270 nan 0.000 0.436 74 L N 0.554 121.780 121.223 0.005 0.000 1.976 74 L HA -0.192 4.831 4.340 1.138 0.000 0.209 74 L C 2.462 179.318 176.870 -0.023 0.000 1.071 74 L CA 1.308 56.096 54.840 -0.087 0.000 0.746 74 L CB -0.427 41.593 42.059 -0.066 0.000 0.890 74 L HN 0.144 nan 8.230 nan 0.000 0.432 75 L N -0.612 120.616 121.223 0.009 0.000 2.127 75 L HA -0.276 4.746 4.340 1.138 0.000 0.211 75 L C 2.538 179.468 176.870 0.101 0.000 1.089 75 L CA 1.294 56.160 54.840 0.043 0.000 0.757 75 L CB -0.472 41.603 42.059 0.027 0.000 0.899 75 L HN 0.238 nan 8.230 nan 0.000 0.434 76 K N -1.277 119.198 120.400 0.125 0.000 2.148 76 K HA -0.180 4.823 4.320 1.138 0.000 0.204 76 K C 2.210 178.918 176.600 0.179 0.000 1.050 76 K CA 0.889 57.290 56.287 0.190 0.000 0.942 76 K CB -0.074 32.541 32.500 0.191 0.000 0.724 76 K HN 0.360 nan 8.250 nan 0.000 0.446 77 H N -0.415 118.694 119.070 0.066 0.000 2.415 77 H HA 0.070 4.876 4.556 0.417 0.000 0.297 77 H C 0.078 175.461 175.328 0.093 0.000 1.048 77 H CA 0.404 56.491 56.048 0.065 0.000 1.365 77 H CB 0.293 30.037 29.762 -0.030 0.000 1.421 77 H HN 0.047 nan 8.280 nan 0.000 0.533 78 M N 2.254 121.927 119.600 0.121 0.000 2.522 78 M HA 0.002 5.165 4.480 1.138 0.000 0.333 78 M C -0.484 175.857 176.300 0.067 0.000 1.632 78 M CA 0.884 56.281 55.300 0.161 0.000 1.293 78 M CB 0.076 32.752 32.600 0.125 0.000 1.857 78 M HN -0.096 nan 8.290 nan 0.000 0.456 79 K N 2.827 123.252 120.400 0.041 0.000 2.624 79 K HA 0.312 5.315 4.320 1.138 0.000 0.200 79 K C -1.199 175.235 176.600 -0.277 0.000 1.036 79 K CA -0.401 55.842 56.287 -0.073 0.000 1.029 79 K CB 0.511 32.991 32.500 -0.034 0.000 1.317 79 K HN 0.539 nan 8.250 nan 0.000 0.555 80 H N 0.425 119.209 119.070 -0.477 0.000 3.046 80 H HA 0.138 5.374 4.556 1.134 0.000 0.361 80 H C -0.174 174.949 175.328 -0.342 0.000 1.235 80 H CA -0.349 55.331 56.048 -0.613 0.000 1.146 80 H CB 1.795 30.817 29.762 -1.234 0.000 1.859 80 H HN 0.405 nan 8.280 nan 0.000 0.548 81 E N 1.552 121.440 120.200 -0.519 0.000 2.204 81 E HA -0.103 4.929 4.350 1.138 0.000 0.194 81 E C 0.302 176.838 176.600 -0.106 0.000 0.989 81 E CA 1.151 57.384 56.400 -0.278 0.000 0.824 81 E CB 0.210 29.715 29.700 -0.325 0.000 0.756 81 E HN 0.483 nan 8.360 nan 0.000 0.477 82 N N -0.349 118.413 118.700 0.103 0.000 2.214 82 N HA 0.079 5.502 4.740 1.138 0.000 0.214 82 N C -1.234 174.260 175.510 -0.027 0.000 1.132 82 N CA -0.143 52.910 53.050 0.006 0.000 0.856 82 N CB 1.373 39.839 38.487 -0.036 0.000 1.020 82 N HN -0.159 nan 8.380 nan 0.000 0.509 83 V N 1.342 121.254 119.914 -0.003 0.000 2.531 83 V HA 0.281 5.084 4.120 1.138 0.000 0.301 83 V C 0.075 176.158 176.094 -0.018 0.000 1.034 83 V CA -1.225 61.055 62.300 -0.032 0.000 0.865 83 V CB 1.789 33.587 31.823 -0.042 0.000 0.995 83 V HN 0.067 nan 8.190 nan 0.000 0.424 84 I N 4.067 124.633 120.570 -0.006 0.000 2.996 84 I HA 0.291 5.143 4.170 1.138 0.000 0.311 84 I C 0.869 177.006 176.117 0.033 0.000 1.219 84 I CA 1.025 62.335 61.300 0.016 0.000 1.452 84 I CB 0.295 38.308 38.000 0.021 0.000 1.319 84 I HN 0.775 nan 8.210 nan 0.000 0.564 85 G N 6.955 115.792 108.800 0.063 0.000 2.420 85 G HA2 0.529 5.171 3.960 1.138 0.000 0.331 85 G HA3 0.529 5.171 3.960 1.138 0.000 0.331 85 G C -1.384 173.583 174.900 0.112 0.000 1.168 85 G CA -0.836 44.316 45.100 0.087 0.000 0.936 85 G HN 0.685 nan 8.290 nan 0.000 0.479 86 L N 2.695 123.994 121.223 0.128 0.000 2.295 86 L HA 0.360 5.383 4.340 1.138 0.000 0.288 86 L C 1.124 178.128 176.870 0.222 0.000 1.079 86 L CA -0.272 54.646 54.840 0.131 0.000 0.830 86 L CB 0.564 42.699 42.059 0.127 0.000 1.200 86 L HN 0.568 nan 8.230 nan 0.000 0.438 87 L N 2.562 123.873 121.223 0.146 0.000 2.131 87 L HA 0.138 5.161 4.340 1.138 0.000 0.206 87 L C 0.056 177.098 176.870 0.285 0.000 1.087 87 L CA 0.756 55.706 54.840 0.184 0.000 0.767 87 L CB -0.004 42.084 42.059 0.047 0.000 0.917 87 L HN 0.702 nan 8.230 nan 0.000 0.441 88 D N -2.098 118.324 120.400 0.036 0.000 2.706 88 D HA 0.285 5.608 4.640 1.138 0.000 0.227 88 D C -1.633 174.413 176.300 -0.423 0.000 1.233 88 D CA -0.272 53.615 54.000 -0.189 0.000 0.768 88 D CB 2.105 43.041 40.800 0.225 0.000 1.490 88 D HN -0.245 nan 8.370 nan 0.000 0.458 89 V N 3.535 123.044 119.914 -0.676 0.000 2.638 89 V HA 0.944 5.747 4.120 1.138 0.000 0.306 89 V C -1.502 174.539 176.094 -0.088 0.000 1.052 89 V CA -0.391 61.656 62.300 -0.422 0.000 0.885 89 V CB 1.006 32.544 31.823 -0.474 0.000 0.999 89 V HN 0.552 nan 8.190 nan 0.000 0.424 90 F N 2.652 122.633 119.950 0.052 0.000 2.685 90 F HA 0.931 6.142 4.527 1.140 0.000 0.315 90 F C -0.722 175.267 175.800 0.315 0.000 1.126 90 F CA -0.585 57.518 58.000 0.173 0.000 0.950 90 F CB 1.708 40.839 39.000 0.217 0.000 1.360 90 F HN 0.612 nan 8.300 nan 0.000 0.469 91 T N 0.684 115.634 114.554 0.661 0.000 2.923 91 T HA 0.522 5.555 4.350 1.138 0.000 0.311 91 T C -2.754 172.086 174.700 0.233 0.000 1.183 91 T CA -1.588 60.841 62.100 0.548 0.000 1.020 91 T CB 2.089 71.270 68.868 0.522 0.000 1.165 91 T HN 0.585 nan 8.240 nan 0.000 0.482 92 P HA 0.343 nan 4.420 nan 0.000 0.256 92 P C -0.271 176.858 177.300 -0.286 0.000 1.384 92 P CA -0.138 62.506 63.100 -0.760 0.000 0.879 92 P CB -0.186 31.180 31.700 -0.557 0.000 1.403 93 A N 1.218 124.036 122.820 -0.003 0.000 2.301 93 A HA 0.445 5.448 4.320 1.138 0.000 0.312 93 A C 1.270 178.905 177.584 0.085 0.000 1.182 93 A CA -0.681 51.409 52.037 0.088 0.000 0.826 93 A CB 0.744 19.901 19.000 0.262 0.000 1.134 93 A HN 0.095 nan 8.150 nan 0.000 0.501 94 R N 0.704 121.238 120.500 0.056 0.000 2.312 94 R HA 0.209 5.232 4.340 1.138 0.000 0.205 94 R C 0.207 176.571 176.300 0.107 0.000 0.904 94 R CA 0.945 57.086 56.100 0.068 0.000 1.052 94 R CB 0.036 30.354 30.300 0.030 0.000 1.014 94 R HN 0.643 nan 8.270 nan 0.000 0.503 95 S N -1.077 114.670 115.700 0.079 0.000 2.607 95 S HA 0.240 5.393 4.470 1.138 0.000 0.273 95 S C 0.298 174.708 174.600 -0.316 0.000 1.148 95 S CA -0.922 57.272 58.200 -0.012 0.000 0.833 95 S CB 1.335 64.515 63.200 -0.034 0.000 1.130 95 S HN 0.071 nan 8.310 nan 0.000 0.470 96 L N 1.052 121.867 121.223 -0.679 0.000 2.083 96 L HA 0.080 5.103 4.340 1.138 0.000 0.209 96 L C 2.148 178.796 176.870 -0.369 0.000 1.083 96 L CA 2.107 56.337 54.840 -1.015 0.000 0.752 96 L CB -0.998 40.617 42.059 -0.741 0.000 0.899 96 L HN 0.851 nan 8.230 nan 0.000 0.433 97 E N -0.062 120.008 120.200 -0.217 0.000 2.118 97 E HA -0.262 4.771 4.350 1.138 0.000 0.195 97 E C 2.074 178.634 176.600 -0.066 0.000 0.992 97 E CA 1.565 57.896 56.400 -0.114 0.000 0.804 97 E CB -0.114 29.538 29.700 -0.079 0.000 0.741 97 E HN 0.622 nan 8.360 nan 0.000 0.458 98 E N -0.839 119.337 120.200 -0.041 0.000 2.474 98 E HA 0.018 5.051 4.350 1.138 0.000 0.194 98 E C -0.392 176.266 176.600 0.096 0.000 1.041 98 E CA -0.324 56.085 56.400 0.016 0.000 0.874 98 E CB 0.044 29.756 29.700 0.020 0.000 0.914 98 E HN 0.070 nan 8.360 nan 0.000 0.498 99 F N 1.431 121.313 119.950 -0.114 0.000 2.519 99 F HA 0.055 5.263 4.527 1.135 0.000 0.381 99 F C 0.681 176.517 175.800 0.060 0.000 1.076 99 F CA 0.545 58.528 58.000 -0.028 0.000 1.095 99 F CB 0.007 38.903 39.000 -0.174 0.000 1.046 99 F HN 0.011 nan 8.300 nan 0.000 0.559 100 N N 2.807 121.510 118.700 0.006 0.000 2.218 100 N HA 0.014 5.437 4.740 1.138 0.000 0.224 100 N C -0.719 174.752 175.510 -0.065 0.000 1.248 100 N CA 0.099 53.124 53.050 -0.042 0.000 0.875 100 N CB 0.656 39.147 38.487 0.007 0.000 1.165 100 N HN 0.499 nan 8.380 nan 0.000 0.485 101 D N 0.544 120.957 120.400 0.022 0.000 2.419 101 D HA 0.463 5.785 4.640 1.138 0.000 0.234 101 D C -0.630 175.747 176.300 0.129 0.000 1.014 101 D CA -0.345 53.644 54.000 -0.018 0.000 0.919 101 D CB 3.377 44.219 40.800 0.070 0.000 1.366 101 D HN -0.311 nan 8.370 nan 0.000 0.490 102 V N 1.868 121.703 119.914 -0.131 0.000 2.612 102 V HA 0.314 5.117 4.120 1.138 0.000 0.301 102 V C -1.403 174.485 176.094 -0.343 0.000 1.059 102 V CA -0.799 61.481 62.300 -0.033 0.000 0.886 102 V CB 1.340 33.152 31.823 -0.019 0.000 1.007 102 V HN 0.413 nan 8.190 nan 0.000 0.426 103 Y N 4.529 124.568 120.300 -0.434 0.000 2.393 103 Y HA 0.785 6.017 4.550 1.136 0.000 0.341 103 Y C -0.138 175.374 175.900 -0.645 0.000 0.988 103 Y CA -0.938 56.768 58.100 -0.657 0.000 1.078 103 Y CB 1.947 39.677 38.460 -1.217 0.000 1.203 103 Y HN 0.462 nan 8.280 nan 0.000 0.453 104 L N 3.842 124.902 121.223 -0.271 0.000 2.365 104 L HA 0.830 5.853 4.340 1.138 0.000 0.273 104 L C -1.036 175.745 176.870 -0.147 0.000 1.000 104 L CA -1.149 53.561 54.840 -0.217 0.000 0.819 104 L CB 1.819 43.790 42.059 -0.148 0.000 1.284 104 L HN 0.274 nan 8.230 nan 0.000 0.418 105 V N 0.814 120.649 119.914 -0.132 0.000 2.604 105 V HA 0.756 5.559 4.120 1.138 0.000 0.305 105 V C 0.100 176.175 176.094 -0.032 0.000 1.043 105 V CA -0.387 61.863 62.300 -0.083 0.000 0.888 105 V CB 1.935 33.705 31.823 -0.089 0.000 0.995 105 V HN 0.960 nan 8.190 nan 0.000 0.429 106 T N 0.138 114.683 114.554 -0.015 0.000 2.838 106 T HA 0.600 5.633 4.350 1.138 0.000 0.292 106 T C -0.518 174.187 174.700 0.007 0.000 1.113 106 T CA -0.811 61.304 62.100 0.024 0.000 1.008 106 T CB 1.255 70.156 68.868 0.054 0.000 1.259 106 T HN 0.574 nan 8.240 nan 0.000 0.520 107 H N -0.015 119.065 119.070 0.017 0.000 2.815 107 H HA 0.391 5.628 4.556 1.135 0.000 0.350 107 H C 0.125 175.456 175.328 0.005 0.000 1.080 107 H CA -0.113 55.940 56.048 0.008 0.000 1.433 107 H CB 0.419 30.181 29.762 0.000 0.000 1.432 107 H HN 0.456 nan 8.280 nan 0.000 0.592 108 L N 3.689 124.981 121.223 0.116 0.000 2.371 108 L HA 0.152 5.175 4.340 1.138 0.000 0.272 108 L C -0.363 176.555 176.870 0.080 0.000 1.124 108 L CA -0.409 54.475 54.840 0.073 0.000 0.816 108 L CB 0.415 42.505 42.059 0.051 0.000 1.129 108 L HN 0.614 nan 8.230 nan 0.000 0.448 109 M N 2.116 121.747 119.600 0.050 0.000 2.753 109 M HA 0.304 5.467 4.480 1.138 0.000 0.299 109 M C 1.083 177.397 176.300 0.024 0.000 1.219 109 M CA -0.432 54.886 55.300 0.030 0.000 0.900 109 M CB 0.904 33.512 32.600 0.014 0.000 1.628 109 M HN 0.627 nan 8.290 nan 0.000 0.502 110 G N 0.523 109.330 108.800 0.013 0.000 2.404 110 G HA2 0.340 4.983 3.960 1.138 0.000 0.214 110 G HA3 0.340 4.983 3.960 1.138 0.000 0.214 110 G C 0.136 175.043 174.900 0.011 0.000 1.189 110 G CA 0.891 45.998 45.100 0.013 0.000 0.789 110 G HN 0.870 nan 8.290 nan 0.000 0.533 111 A N -0.758 122.064 122.820 0.003 0.000 2.597 111 A HA 0.518 5.521 4.320 1.138 0.000 0.292 111 A C -1.824 175.757 177.584 -0.005 0.000 1.057 111 A CA -0.707 51.332 52.037 0.004 0.000 0.674 111 A CB 0.379 19.383 19.000 0.007 0.000 1.278 111 A HN 0.137 nan 8.150 nan 0.000 0.416 112 D N 0.467 120.866 120.400 -0.002 0.000 2.423 112 D HA 0.269 5.592 4.640 1.138 0.000 0.238 112 D C 1.337 177.627 176.300 -0.016 0.000 1.142 112 D CA -0.322 53.671 54.000 -0.012 0.000 0.884 112 D CB 0.646 41.444 40.800 -0.004 0.000 1.199 112 D HN 0.472 nan 8.370 nan 0.000 0.438 113 L N 2.400 123.602 121.223 -0.034 0.000 2.265 113 L HA -0.125 4.898 4.340 1.138 0.000 0.215 113 L C 1.352 178.217 176.870 -0.007 0.000 1.117 113 L CA 1.742 56.563 54.840 -0.032 0.000 0.782 113 L CB -0.904 41.118 42.059 -0.062 0.000 0.914 113 L HN 0.488 nan 8.230 nan 0.000 0.441 114 N N -0.639 118.059 118.700 -0.002 0.000 2.188 114 N HA -0.244 5.179 4.740 1.138 0.000 0.184 114 N C 1.692 177.226 175.510 0.039 0.000 1.018 114 N CA 1.066 54.133 53.050 0.029 0.000 0.858 114 N CB -0.039 38.469 38.487 0.035 0.000 0.989 114 N HN 0.689 nan 8.380 nan 0.000 0.426 115 N N 0.691 119.407 118.700 0.027 0.000 2.080 115 N HA -0.134 5.288 4.740 1.138 0.000 0.189 115 N C 1.630 177.160 175.510 0.033 0.000 1.036 115 N CA 1.350 54.419 53.050 0.031 0.000 0.846 115 N CB -0.245 38.256 38.487 0.024 0.000 1.015 115 N HN 0.150 nan 8.380 nan 0.000 0.423 116 I N 0.449 121.034 120.570 0.026 0.000 2.091 116 I HA -0.277 4.576 4.170 1.138 0.000 0.240 116 I C 2.388 178.533 176.117 0.047 0.000 1.046 116 I CA 1.523 62.842 61.300 0.032 0.000 1.306 116 I CB -1.181 36.831 38.000 0.019 0.000 1.018 116 I HN 0.251 nan 8.210 nan 0.000 0.404 117 V N 0.940 120.884 119.914 0.049 0.000 2.343 117 V HA -0.281 4.522 4.120 1.138 0.000 0.247 117 V C 2.577 178.705 176.094 0.058 0.000 1.051 117 V CA 2.213 64.549 62.300 0.060 0.000 1.036 117 V CB -0.465 31.397 31.823 0.064 0.000 0.654 117 V HN 0.368 nan 8.190 nan 0.000 0.451 118 K N -1.261 119.173 120.400 0.057 0.000 2.360 118 K HA -0.124 4.879 4.320 1.138 0.000 0.201 118 K C 1.912 178.540 176.600 0.048 0.000 1.046 118 K CA 1.678 57.998 56.287 0.056 0.000 0.945 118 K CB -0.333 32.203 32.500 0.059 0.000 0.750 118 K HN 0.680 nan 8.250 nan 0.000 0.464 119 C N -0.128 119.199 119.300 0.046 0.000 2.961 119 C HA 0.033 5.176 4.460 1.138 0.000 0.287 119 C C 0.885 175.901 174.990 0.043 0.000 1.310 119 C CA 0.010 59.054 59.018 0.042 0.000 1.709 119 C CB -0.329 27.436 27.740 0.041 0.000 2.163 119 C HN 0.554 nan 8.230 nan 0.000 0.517 120 Q N 0.194 120.024 119.800 0.051 0.000 2.892 120 Q HA 0.478 5.500 4.340 1.138 0.000 0.307 120 Q C -0.818 175.217 176.000 0.058 0.000 1.039 120 Q CA -0.739 55.095 55.803 0.051 0.000 0.792 120 Q CB 0.384 29.155 28.738 0.054 0.000 1.504 120 Q HN 0.291 nan 8.270 nan 0.000 0.487 121 K N 1.067 121.498 120.400 0.053 0.000 2.263 121 K HA 0.425 5.427 4.320 1.138 0.000 0.282 121 K C -1.149 175.490 176.600 0.065 0.000 1.089 121 K CA -0.356 55.963 56.287 0.053 0.000 0.907 121 K CB -0.167 32.354 32.500 0.035 0.000 1.148 121 K HN 0.562 nan 8.250 nan 0.000 0.470 122 L N 2.844 124.127 121.223 0.101 0.000 2.473 122 L HA 0.194 5.217 4.340 1.138 0.000 0.268 122 L C 1.111 178.000 176.870 0.032 0.000 1.215 122 L CA -0.381 54.554 54.840 0.157 0.000 0.823 122 L CB 0.384 42.596 42.059 0.254 0.000 1.099 122 L HN 0.757 nan 8.230 nan 0.000 0.483 123 T N -3.022 111.422 114.554 -0.185 0.000 2.788 123 T HA 0.081 5.114 4.350 1.138 0.000 0.287 123 T C 0.746 175.421 174.700 -0.042 0.000 1.007 123 T CA -0.180 61.790 62.100 -0.216 0.000 1.005 123 T CB 0.928 69.531 68.868 -0.443 0.000 1.012 123 T HN 0.738 nan 8.240 nan 0.000 0.530 124 D N 0.162 120.567 120.400 0.009 0.000 2.117 124 D HA -0.103 5.220 4.640 1.138 0.000 0.197 124 D C 1.476 177.857 176.300 0.134 0.000 0.987 124 D CA 1.578 55.642 54.000 0.105 0.000 0.829 124 D CB -0.389 40.475 40.800 0.107 0.000 0.961 124 D HN 0.758 nan 8.370 nan 0.000 0.460 125 D N -1.436 119.017 120.400 0.088 0.000 2.218 125 D HA -0.145 5.178 4.640 1.138 0.000 0.204 125 D C 1.576 178.081 176.300 0.341 0.000 0.976 125 D CA 0.886 54.996 54.000 0.183 0.000 0.853 125 D CB 0.008 40.887 40.800 0.132 0.000 0.939 125 D HN 0.353 nan 8.370 nan 0.000 0.481 126 H N -0.465 118.692 119.070 0.146 0.000 2.363 126 H HA 0.025 5.264 4.556 1.139 0.000 0.301 126 H C 2.227 177.649 175.328 0.158 0.000 1.074 126 H CA 0.428 56.567 56.048 0.152 0.000 1.354 126 H CB -0.572 29.257 29.762 0.112 0.000 1.397 126 H HN 0.049 nan 8.280 nan 0.000 0.516 127 V N 1.202 121.294 119.914 0.297 0.000 2.358 127 V HA -0.256 4.547 4.120 1.138 0.000 0.246 127 V C 2.199 178.475 176.094 0.304 0.000 1.047 127 V CA 1.802 64.260 62.300 0.263 0.000 1.035 127 V CB -0.457 31.525 31.823 0.264 0.000 0.658 127 V HN 0.480 nan 8.190 nan 0.000 0.452 128 Q N -0.958 118.994 119.800 0.252 0.000 2.096 128 Q HA -0.238 4.785 4.340 1.138 0.000 0.204 128 Q C 2.193 178.358 176.000 0.275 0.000 0.982 128 Q CA 2.043 57.981 55.803 0.225 0.000 0.850 128 Q CB -0.352 28.390 28.738 0.006 0.000 0.901 128 Q HN 0.617 nan 8.270 nan 0.000 0.422 129 F N 1.292 121.137 119.950 -0.175 0.000 2.163 129 F HA -0.048 5.164 4.527 1.140 0.000 0.297 129 F C 1.757 177.431 175.800 -0.210 0.000 1.094 129 F CA 0.901 58.562 58.000 -0.565 0.000 1.290 129 F CB -0.137 38.507 39.000 -0.593 0.000 1.017 129 F HN -0.062 nan 8.300 nan 0.000 0.483 130 L N -0.435 120.713 121.223 -0.125 0.000 1.988 130 L HA -0.232 4.791 4.340 1.138 0.000 0.207 130 L C 2.404 179.177 176.870 -0.162 0.000 1.071 130 L CA 0.823 55.548 54.840 -0.191 0.000 0.744 130 L CB -0.802 41.226 42.059 -0.051 0.000 0.893 130 L HN 0.059 nan 8.230 nan 0.000 0.433 131 I N -0.730 119.841 120.570 0.000 0.000 2.361 131 I HA -0.304 4.549 4.170 1.138 0.000 0.251 131 I C 2.456 178.442 176.117 -0.218 0.000 1.133 131 I CA 1.420 62.731 61.300 0.018 0.000 1.413 131 I CB -1.281 36.881 38.000 0.270 0.000 1.073 131 I HN 0.266 nan 8.210 nan 0.000 0.424 132 Y N 2.064 122.077 120.300 -0.478 0.000 2.181 132 Y HA -0.241 4.994 4.550 1.141 0.000 0.288 132 Y C 2.585 178.179 175.900 -0.510 0.000 1.146 132 Y CA 1.777 59.369 58.100 -0.847 0.000 1.164 132 Y CB -0.266 37.803 38.460 -0.652 0.000 0.982 132 Y HN 0.254 nan 8.280 nan 0.000 0.515 133 Q N -0.094 119.375 119.800 -0.553 0.000 2.123 133 Q HA -0.105 4.918 4.340 1.138 0.000 0.199 133 Q C 2.312 178.063 176.000 -0.416 0.000 0.966 133 Q CA 1.684 57.169 55.803 -0.531 0.000 0.845 133 Q CB -0.036 28.384 28.738 -0.529 0.000 0.907 133 Q HN 0.555 nan 8.270 nan 0.000 0.439 134 I N 0.745 121.104 120.570 -0.352 0.000 2.142 134 I HA -0.292 4.560 4.170 1.138 0.000 0.240 134 I C 2.174 178.109 176.117 -0.304 0.000 1.078 134 I CA 1.253 62.386 61.300 -0.278 0.000 1.343 134 I CB -0.404 37.468 38.000 -0.213 0.000 1.046 134 I HN 0.221 nan 8.210 nan 0.000 0.405 135 L N 0.206 121.220 121.223 -0.349 0.000 2.191 135 L HA -0.179 4.843 4.340 1.138 0.000 0.212 135 L C 2.763 179.419 176.870 -0.356 0.000 1.103 135 L CA 1.098 55.743 54.840 -0.325 0.000 0.769 135 L CB -0.563 41.298 42.059 -0.330 0.000 0.908 135 L HN 0.219 nan 8.230 nan 0.000 0.438 136 R N 0.158 120.376 120.500 -0.470 0.000 2.075 136 R HA -0.105 4.918 4.340 1.138 0.000 0.232 136 R C 2.300 178.442 176.300 -0.264 0.000 1.126 136 R CA 1.339 57.226 56.100 -0.355 0.000 0.963 136 R CB -0.373 29.665 30.300 -0.437 0.000 0.858 136 R HN 0.370 nan 8.270 nan 0.000 0.435 137 G N 0.538 109.152 108.800 -0.311 0.000 2.403 137 G HA2 -0.187 4.456 3.960 1.138 0.000 0.216 137 G HA3 -0.187 4.456 3.960 1.138 0.000 0.216 137 G C 1.421 176.109 174.900 -0.354 0.000 1.154 137 G CA 0.181 45.009 45.100 -0.453 0.000 0.784 137 G HN 0.188 nan 8.290 nan 0.000 0.538 138 L N 0.176 121.196 121.223 -0.337 0.000 2.083 138 L HA -0.062 4.961 4.340 1.138 0.000 0.209 138 L C 2.848 179.448 176.870 -0.450 0.000 1.083 138 L CA 1.707 56.266 54.840 -0.467 0.000 0.752 138 L CB -0.278 41.511 42.059 -0.449 0.000 0.899 138 L HN 0.313 nan 8.230 nan 0.000 0.433 139 K N -0.500 119.753 120.400 -0.246 0.000 2.057 139 K HA -0.273 4.730 4.320 1.138 0.000 0.207 139 K C 2.253 178.810 176.600 -0.071 0.000 1.049 139 K CA 1.556 57.783 56.287 -0.100 0.000 0.931 139 K CB -0.383 32.094 32.500 -0.039 0.000 0.714 139 K HN 0.126 nan 8.250 nan 0.000 0.440 140 Y N 1.398 121.544 120.300 -0.258 0.000 2.049 140 Y HA -0.246 4.984 4.550 1.133 0.000 0.277 140 Y C 1.824 177.638 175.900 -0.144 0.000 1.143 140 Y CA 2.143 60.101 58.100 -0.236 0.000 1.115 140 Y CB -0.410 37.692 38.460 -0.597 0.000 0.975 140 Y HN 0.026 nan 8.280 nan 0.000 0.487 141 I N -0.151 120.310 120.570 -0.182 0.000 2.208 141 I HA -0.391 4.462 4.170 1.138 0.000 0.245 141 I C 2.352 178.439 176.117 -0.050 0.000 1.097 141 I CA 2.098 63.303 61.300 -0.158 0.000 1.363 141 I CB -0.650 37.304 38.000 -0.077 0.000 1.051 141 I HN 0.365 nan 8.210 nan 0.000 0.413 142 H N -0.545 118.467 119.070 -0.096 0.000 2.457 142 H HA -0.100 5.136 4.556 1.133 0.000 0.294 142 H C 2.424 177.708 175.328 -0.074 0.000 1.064 142 H CA 1.001 57.008 56.048 -0.069 0.000 1.330 142 H CB 0.048 29.783 29.762 -0.045 0.000 1.395 142 H HN 0.393 nan 8.280 nan 0.000 0.541 143 S N 0.382 116.097 115.700 0.025 0.000 2.507 143 S HA -0.009 5.144 4.470 1.138 0.000 0.235 143 S C 1.734 176.310 174.600 -0.040 0.000 0.988 143 S CA 0.625 58.814 58.200 -0.020 0.000 0.944 143 S CB 0.166 63.334 63.200 -0.054 0.000 0.762 143 S HN 0.394 nan 8.310 nan 0.000 0.526 144 A N 0.639 123.424 122.820 -0.058 0.000 2.564 144 A HA 0.432 5.435 4.320 1.138 0.000 0.279 144 A C 0.219 177.826 177.584 0.037 0.000 1.232 144 A CA 0.090 52.118 52.037 -0.014 0.000 0.950 144 A CB 0.049 19.020 19.000 -0.048 0.000 1.138 144 A HN 0.300 nan 8.150 nan 0.000 0.526 145 D N -0.714 119.699 120.400 0.022 0.000 2.981 145 D HA -0.153 5.170 4.640 1.138 0.000 0.223 145 D C -0.215 176.108 176.300 0.039 0.000 1.151 145 D CA 1.131 55.139 54.000 0.014 0.000 0.827 145 D CB -1.803 39.004 40.800 0.011 0.000 1.101 145 D HN 0.591 nan 8.370 nan 0.000 0.426 146 I N 0.900 121.502 120.570 0.053 0.000 2.359 146 I HA 0.346 5.199 4.170 1.138 0.000 0.294 146 I C 0.713 176.901 176.117 0.120 0.000 0.987 146 I CA -0.669 60.665 61.300 0.057 0.000 1.225 146 I CB 1.413 39.399 38.000 -0.024 0.000 1.366 146 I HN -0.148 nan 8.210 nan 0.000 0.466 147 I N 5.321 125.947 120.570 0.094 0.000 2.389 147 I HA 0.196 5.048 4.170 1.138 0.000 0.288 147 I C 1.075 177.287 176.117 0.159 0.000 0.999 147 I CA -0.642 60.741 61.300 0.139 0.000 1.129 147 I CB 1.554 39.565 38.000 0.018 0.000 1.288 147 I HN 0.711 nan 8.210 nan 0.000 0.444 148 H N 7.040 126.174 119.070 0.107 0.000 2.253 148 H HA -0.063 5.177 4.556 1.140 0.000 0.296 148 H C 1.364 176.728 175.328 0.061 0.000 1.067 148 H CA 2.262 58.330 56.048 0.034 0.000 1.245 148 H CB 0.430 30.188 29.762 -0.006 0.000 1.364 148 H HN 0.650 nan 8.280 nan 0.000 0.494 149 R N -0.717 119.993 120.500 0.351 0.000 3.653 149 R HA -0.155 4.868 4.340 1.138 0.000 0.485 149 R C -0.508 175.950 176.300 0.264 0.000 0.840 149 R CA 1.167 57.440 56.100 0.289 0.000 1.409 149 R CB -1.337 29.114 30.300 0.252 0.000 2.089 149 R HN 0.400 nan 8.270 nan 0.000 0.482 150 D N 0.474 121.116 120.400 0.404 0.000 2.837 150 D HA 0.259 5.581 4.640 1.138 0.000 0.340 150 D C -0.278 176.067 176.300 0.074 0.000 1.451 150 D CA -0.143 54.002 54.000 0.242 0.000 0.798 150 D CB 0.267 41.161 40.800 0.156 0.000 1.169 150 D HN 0.153 nan 8.370 nan 0.000 0.449 151 L N 1.768 122.937 121.223 -0.090 0.000 2.453 151 L HA 0.231 5.253 4.340 1.138 0.000 0.272 151 L C 0.635 177.350 176.870 -0.258 0.000 1.182 151 L CA 0.547 55.193 54.840 -0.324 0.000 0.858 151 L CB 0.398 42.301 42.059 -0.259 0.000 1.120 151 L HN 0.093 nan 8.230 nan 0.000 0.474 152 K N 2.164 122.332 120.400 -0.387 0.000 2.685 152 K HA 0.299 5.302 4.320 1.138 0.000 0.290 152 K C -2.932 173.411 176.600 -0.429 0.000 1.018 152 K CA -1.390 54.498 56.287 -0.665 0.000 0.860 152 K CB 1.126 33.316 32.500 -0.516 0.000 1.498 152 K HN -0.053 nan 8.250 nan 0.000 0.390 153 P HA -0.252 nan 4.420 nan 0.000 0.216 153 P C 1.321 178.546 177.300 -0.125 0.000 1.154 153 P CA 2.366 65.352 63.100 -0.189 0.000 0.865 153 P CB 0.016 31.659 31.700 -0.095 0.000 0.789 154 S N -1.985 113.650 115.700 -0.109 0.000 2.507 154 S HA -0.087 5.066 4.470 1.138 0.000 0.235 154 S C 1.351 175.915 174.600 -0.059 0.000 0.988 154 S CA 1.024 59.188 58.200 -0.059 0.000 0.944 154 S CB -1.295 61.886 63.200 -0.031 0.000 0.762 154 S HN 0.254 nan 8.310 nan 0.000 0.526 155 N N 0.430 119.068 118.700 -0.102 0.000 2.251 155 N HA 0.378 5.800 4.740 1.138 0.000 0.217 155 N C -1.061 174.379 175.510 -0.115 0.000 1.124 155 N CA -0.092 52.904 53.050 -0.090 0.000 0.843 155 N CB 0.345 38.768 38.487 -0.107 0.000 1.024 155 N HN 0.336 nan 8.380 nan 0.000 0.501 156 L N 1.096 122.252 121.223 -0.113 0.000 2.372 156 L HA 0.655 5.678 4.340 1.138 0.000 0.274 156 L C -0.713 176.109 176.870 -0.079 0.000 0.988 156 L CA -0.823 53.949 54.840 -0.114 0.000 0.833 156 L CB 1.764 43.739 42.059 -0.139 0.000 1.236 156 L HN -0.072 nan 8.230 nan 0.000 0.410 157 A N 3.494 126.271 122.820 -0.071 0.000 2.317 157 A HA 0.818 5.821 4.320 1.138 0.000 0.327 157 A C -0.629 176.917 177.584 -0.065 0.000 1.178 157 A CA -0.569 51.437 52.037 -0.051 0.000 0.817 157 A CB 1.764 20.745 19.000 -0.031 0.000 1.189 157 A HN 0.557 nan 8.150 nan 0.000 0.489 158 V N 1.892 121.775 119.914 -0.052 0.000 2.709 158 V HA 0.688 5.491 4.120 1.138 0.000 0.308 158 V C -0.474 175.601 176.094 -0.032 0.000 1.062 158 V CA -0.948 61.319 62.300 -0.056 0.000 0.901 158 V CB 1.672 33.458 31.823 -0.062 0.000 1.003 158 V HN 1.080 nan 8.190 nan 0.000 0.425 159 N N 3.181 121.865 118.700 -0.028 0.000 2.374 159 N HA 0.275 5.698 4.740 1.138 0.000 0.284 159 N C 0.641 176.148 175.510 -0.004 0.000 1.280 159 N CA 0.050 53.092 53.050 -0.012 0.000 0.963 159 N CB 0.154 38.632 38.487 -0.016 0.000 1.141 159 N HN 0.677 nan 8.380 nan 0.000 0.565 160 E N -1.083 119.119 120.200 0.004 0.000 2.130 160 E HA -0.189 4.844 4.350 1.138 0.000 0.196 160 E C 0.016 176.619 176.600 0.005 0.000 0.998 160 E CA 1.727 58.131 56.400 0.007 0.000 0.806 160 E CB -0.387 29.321 29.700 0.013 0.000 0.738 160 E HN 0.774 nan 8.360 nan 0.000 0.459 161 D N -1.206 119.201 120.400 0.011 0.000 2.722 161 D HA 0.048 5.371 4.640 1.138 0.000 0.239 161 D C -0.199 176.134 176.300 0.055 0.000 1.249 161 D CA -0.554 53.458 54.000 0.020 0.000 0.830 161 D CB -0.692 40.121 40.800 0.022 0.000 1.025 161 D HN 0.072 nan 8.370 nan 0.000 0.486 162 C N 0.131 119.450 119.300 0.032 0.000 4.331 162 C HA -0.200 4.942 4.460 1.138 0.000 0.293 162 C C 0.596 175.642 174.990 0.094 0.000 1.436 162 C CA 0.440 59.490 59.018 0.054 0.000 1.993 162 C CB -2.563 25.196 27.740 0.032 0.000 1.266 162 C HN 0.573 nan 8.230 nan 0.000 0.795 163 E N -0.115 120.114 120.200 0.049 0.000 2.289 163 E HA 0.583 5.616 4.350 1.138 0.000 0.278 163 E C -0.115 176.416 176.600 -0.116 0.000 1.032 163 E CA -0.089 56.294 56.400 -0.028 0.000 0.854 163 E CB 0.578 30.277 29.700 -0.002 0.000 1.046 163 E HN 0.560 nan 8.360 nan 0.000 0.409 164 L N 3.687 124.787 121.223 -0.206 0.000 2.334 164 L HA 0.582 5.605 4.340 1.138 0.000 0.273 164 L C -1.126 175.650 176.870 -0.157 0.000 1.013 164 L CA -0.624 54.104 54.840 -0.187 0.000 0.816 164 L CB 0.975 42.887 42.059 -0.244 0.000 1.278 164 L HN 0.456 nan 8.230 nan 0.000 0.431 165 K N 5.084 125.412 120.400 -0.121 0.000 2.464 165 K HA 0.514 5.517 4.320 1.138 0.000 0.253 165 K C -1.363 175.183 176.600 -0.089 0.000 0.933 165 K CA -0.644 55.587 56.287 -0.095 0.000 0.801 165 K CB 2.558 35.017 32.500 -0.068 0.000 1.271 165 K HN 0.511 nan 8.250 nan 0.000 0.430 166 I N 5.021 125.541 120.570 -0.084 0.000 2.395 166 I HA 0.255 5.108 4.170 1.138 0.000 0.289 166 I C 0.030 176.140 176.117 -0.011 0.000 1.023 166 I CA -0.557 60.699 61.300 -0.074 0.000 1.350 166 I CB 0.375 38.322 38.000 -0.088 0.000 1.409 166 I HN 0.424 nan 8.210 nan 0.000 0.507 167 L N 3.285 124.514 121.223 0.010 0.000 2.170 167 L HA 0.867 5.889 4.340 1.138 0.000 0.247 167 L C -1.156 175.763 176.870 0.081 0.000 1.078 167 L CA -0.803 54.055 54.840 0.031 0.000 0.936 167 L CB 1.387 43.454 42.059 0.013 0.000 1.528 167 L HN 0.277 nan 8.230 nan 0.000 0.455 168 D N -1.643 118.717 120.400 -0.066 0.000 2.756 168 D HA 0.525 5.848 4.640 1.138 0.000 0.226 168 D C -0.875 175.247 176.300 -0.297 0.000 1.186 168 D CA -0.317 53.476 54.000 -0.345 0.000 0.845 168 D CB 1.504 41.797 40.800 -0.845 0.000 1.610 168 D HN 0.568 nan 8.370 nan 0.000 0.465 169 F N -0.318 119.654 119.950 0.036 0.000 3.074 169 F HA -0.099 5.108 4.527 1.133 0.000 0.289 169 F C 1.061 176.874 175.800 0.022 0.000 0.863 169 F CA 0.452 58.468 58.000 0.026 0.000 1.121 169 F CB -2.035 36.972 39.000 0.012 0.000 1.169 169 F HN 0.370 nan 8.300 nan 0.000 0.570 170 G N 1.240 110.104 108.800 0.106 0.000 2.272 170 G HA2 0.303 4.946 3.960 1.138 0.000 0.247 170 G HA3 0.303 4.946 3.960 1.138 0.000 0.247 170 G C -0.038 174.905 174.900 0.072 0.000 1.272 170 G CA -0.472 44.669 45.100 0.070 0.000 0.921 170 G HN 0.374 nan 8.290 nan 0.000 0.495 171 L N 2.880 124.143 121.223 0.067 0.000 2.272 171 L HA 0.379 5.401 4.340 1.138 0.000 0.284 171 L C 1.079 177.971 176.870 0.037 0.000 1.045 171 L CA -0.781 54.092 54.840 0.054 0.000 0.842 171 L CB 1.199 43.293 42.059 0.058 0.000 1.224 171 L HN 0.663 nan 8.230 nan 0.000 0.430 172 A N 5.781 128.618 122.820 0.029 0.000 2.524 172 A HA 0.058 5.061 4.320 1.138 0.000 0.271 172 A C 0.958 178.556 177.584 0.023 0.000 1.097 172 A CA -0.067 51.984 52.037 0.023 0.000 0.791 172 A CB -0.272 18.740 19.000 0.021 0.000 1.028 172 A HN 0.876 nan 8.150 nan 0.000 0.518 185 T N 0.544 115.010 114.554 -0.147 0.000 2.946 185 T HA -0.143 4.889 4.350 1.138 0.000 0.271 185 T C 1.845 176.646 174.700 0.168 0.000 1.104 185 T CA 2.139 64.292 62.100 0.087 0.000 1.114 185 T CB -0.446 68.470 68.868 0.080 0.000 0.867 185 T HN 0.677 nan 8.240 nan 0.000 0.513 186 R N -0.940 119.602 120.500 0.070 0.000 2.189 186 R HA -0.068 4.955 4.340 1.138 0.000 0.218 186 R C 1.676 178.159 176.300 0.306 0.000 1.074 186 R CA 0.946 57.145 56.100 0.165 0.000 0.991 186 R CB -0.222 30.185 30.300 0.179 0.000 0.883 186 R HN 0.405 nan 8.270 nan 0.000 0.457 187 W N 0.059 121.397 121.300 0.062 0.000 2.392 187 W HA -0.088 5.255 4.660 1.138 0.000 0.279 187 W C 0.734 177.092 176.519 -0.268 0.000 1.225 187 W CA 0.627 57.883 57.345 -0.149 0.000 1.233 187 W CB -0.557 28.674 29.460 -0.381 0.000 1.122 187 W HN 0.177 nan 8.180 nan 0.000 0.561 188 Y N -0.842 119.721 120.300 0.438 0.000 2.531 188 Y HA 0.293 5.527 4.550 1.139 0.000 0.249 188 Y C 1.195 177.354 175.900 0.432 0.000 1.168 188 Y CA -0.662 57.675 58.100 0.395 0.000 1.226 188 Y CB -0.301 38.310 38.460 0.252 0.000 1.177 188 Y HN -0.476 nan 8.280 nan 0.000 0.527 189 R N 1.822 122.574 120.500 0.419 0.000 2.389 189 R HA 0.420 5.443 4.340 1.138 0.000 0.295 189 R C 0.400 176.755 176.300 0.092 0.000 1.075 189 R CA -0.166 56.081 56.100 0.245 0.000 1.005 189 R CB 0.703 31.061 30.300 0.097 0.000 0.987 189 R HN 0.275 nan 8.270 nan 0.000 0.452 190 A N 6.179 128.960 122.820 -0.065 0.000 2.492 190 A HA 0.121 5.124 4.320 1.138 0.000 0.236 190 A C -1.129 176.038 177.584 -0.695 0.000 1.078 190 A CA -0.818 50.809 52.037 -0.683 0.000 0.773 190 A CB -0.103 18.736 19.000 -0.269 0.000 1.023 190 A HN 0.502 nan 8.150 nan 0.000 0.504 191 P HA -0.203 nan 4.420 nan 0.000 0.216 191 P C 1.176 178.257 177.300 -0.365 0.000 1.153 191 P CA 1.647 64.370 63.100 -0.628 0.000 0.848 191 P CB -0.059 31.231 31.700 -0.683 0.000 0.787 192 E N 1.879 121.882 120.200 -0.330 0.000 2.038 192 E HA -0.187 4.845 4.350 1.138 0.000 0.195 192 E C 1.612 178.240 176.600 0.046 0.000 1.000 192 E CA 1.157 57.475 56.400 -0.136 0.000 0.803 192 E CB -1.512 28.081 29.700 -0.178 0.000 0.750 192 E HN 0.398 nan 8.360 nan 0.000 0.448 193 I N -1.946 118.647 120.570 0.038 0.000 2.426 193 I HA 0.216 5.069 4.170 1.138 0.000 0.282 193 I C 1.126 177.210 176.117 -0.055 0.000 1.064 193 I CA 0.144 61.476 61.300 0.053 0.000 2.047 193 I CB -0.154 37.904 38.000 0.096 0.000 1.497 193 I HN 0.025 nan 8.210 nan 0.000 0.899 194 M N 0.669 120.215 119.600 -0.090 0.000 1.550 194 M HA 0.119 5.282 4.480 1.138 0.000 0.181 194 M C 0.990 177.240 176.300 -0.083 0.000 1.127 194 M CA 0.098 55.254 55.300 -0.239 0.000 0.795 194 M CB 0.335 32.670 32.600 -0.442 0.000 1.653 194 M HN 0.306 nan 8.290 nan 0.000 0.622 195 L N 1.422 122.596 121.223 -0.080 0.000 2.675 195 L HA 0.002 5.025 4.340 1.138 0.000 0.238 195 L C 0.567 177.463 176.870 0.043 0.000 1.155 195 L CA 0.306 55.119 54.840 -0.045 0.000 0.881 195 L CB -1.200 40.826 42.059 -0.056 0.000 1.008 195 L HN 0.524 nan 8.230 nan 0.000 0.443 196 N N -0.523 118.220 118.700 0.072 0.000 2.805 196 N HA -0.369 5.054 4.740 1.138 0.000 0.199 196 N C 0.533 176.199 175.510 0.261 0.000 0.547 196 N CA 2.269 55.386 53.050 0.111 0.000 1.738 196 N CB -1.088 37.441 38.487 0.071 0.000 1.508 196 N HN 0.440 nan 8.380 nan 0.000 0.380 197 W N -0.024 121.282 121.300 0.010 0.000 1.002 197 W HA -0.365 4.978 4.660 1.137 0.000 0.223 197 W C 0.525 177.112 176.519 0.112 0.000 0.933 197 W CA 2.960 60.327 57.345 0.037 0.000 0.361 197 W CB -1.126 28.344 29.460 0.017 0.000 1.930 197 W HN 0.763 nan 8.180 nan 0.000 1.341 198 M N -2.673 116.904 119.600 -0.037 0.000 7.319 198 M HA -0.357 4.806 4.480 1.138 0.000 0.168 198 M C 0.690 176.678 176.300 -0.521 0.000 0.480 198 M CA 2.063 57.245 55.300 -0.197 0.000 1.311 198 M CB -1.668 30.858 32.600 -0.124 0.000 0.421 198 M HN 0.653 nan 8.290 nan 0.000 0.198 199 H N -1.434 117.350 119.070 -0.477 0.000 2.692 199 H HA -0.197 5.042 4.556 1.139 0.000 0.316 199 H C -0.550 174.514 175.328 -0.439 0.000 1.176 199 H CA 1.170 56.914 56.048 -0.507 0.000 1.142 199 H CB -2.213 27.108 29.762 -0.736 0.000 1.475 199 H HN 0.547 nan 8.280 nan 0.000 0.423 200 Y N 1.596 121.786 120.300 -0.183 0.000 2.314 200 Y HA 0.408 5.639 4.550 1.136 0.000 0.334 200 Y C 0.331 176.276 175.900 0.076 0.000 1.266 200 Y CA -1.045 57.117 58.100 0.104 0.000 1.391 200 Y CB 0.812 39.329 38.460 0.095 0.000 1.306 200 Y HN 0.371 nan 8.280 nan 0.000 0.558 201 N N 1.479 120.047 118.700 -0.220 0.000 2.902 201 N HA 0.126 5.548 4.740 1.138 0.000 0.268 201 N C 0.329 175.628 175.510 -0.352 0.000 1.450 201 N CA -0.336 52.481 53.050 -0.389 0.000 0.819 201 N CB 0.750 39.157 38.487 -0.132 0.000 1.540 201 N HN 0.869 nan 8.380 nan 0.000 0.545 202 Q N -1.103 118.471 119.800 -0.375 0.000 2.217 202 Q HA -0.208 4.815 4.340 1.138 0.000 0.209 202 Q C 1.181 177.017 176.000 -0.273 0.000 0.988 202 Q CA 2.497 58.012 55.803 -0.481 0.000 0.878 202 Q CB -0.852 27.337 28.738 -0.915 0.000 0.909 202 Q HN 0.766 nan 8.270 nan 0.000 0.424 203 T N -0.510 113.971 114.554 -0.122 0.000 3.077 203 T HA -0.046 4.987 4.350 1.138 0.000 0.269 203 T C 1.648 176.424 174.700 0.126 0.000 1.146 203 T CA 0.828 62.946 62.100 0.032 0.000 1.091 203 T CB -0.219 68.675 68.868 0.045 0.000 0.892 203 T HN 0.242 nan 8.240 nan 0.000 0.533 204 V N 1.270 121.248 119.914 0.106 0.000 2.759 204 V HA -0.059 4.744 4.120 1.138 0.000 0.256 204 V C 2.158 178.407 176.094 0.259 0.000 1.080 204 V CA 1.935 64.348 62.300 0.189 0.000 1.101 204 V CB -0.361 31.589 31.823 0.212 0.000 0.698 204 V HN 0.535 nan 8.190 nan 0.000 0.477 205 D N -0.531 120.010 120.400 0.236 0.000 2.271 205 D HA 0.017 5.340 4.640 1.138 0.000 0.206 205 D C 2.037 178.472 176.300 0.225 0.000 0.967 205 D CA 0.610 54.761 54.000 0.253 0.000 0.867 205 D CB 0.122 41.126 40.800 0.340 0.000 0.960 205 D HN 0.290 nan 8.370 nan 0.000 0.509 206 I N 0.347 121.059 120.570 0.236 0.000 2.439 206 I HA -0.184 4.669 4.170 1.138 0.000 0.251 206 I C 2.329 178.564 176.117 0.196 0.000 1.139 206 I CA 0.590 61.999 61.300 0.182 0.000 1.438 206 I CB -0.862 37.236 38.000 0.163 0.000 1.085 206 I HN 0.263 nan 8.210 nan 0.000 0.427 207 W N 2.227 123.593 121.300 0.110 0.000 2.358 207 W HA -0.207 5.135 4.660 1.136 0.000 0.303 207 W C 2.457 179.078 176.519 0.170 0.000 1.208 207 W CA 1.667 59.092 57.345 0.135 0.000 1.274 207 W CB -0.168 29.370 29.460 0.130 0.000 1.138 207 W HN 0.089 nan 8.180 nan 0.000 0.515 208 S N 0.845 116.759 115.700 0.357 0.000 2.356 208 S HA -0.194 4.959 4.470 1.138 0.000 0.223 208 S C 1.857 176.537 174.600 0.134 0.000 1.032 208 S CA 1.786 60.163 58.200 0.295 0.000 1.005 208 S CB -0.817 62.531 63.200 0.246 0.000 0.867 208 S HN 0.121 nan 8.310 nan 0.000 0.449 209 V N 1.810 121.762 119.914 0.064 0.000 2.332 209 V HA -0.162 4.641 4.120 1.138 0.000 0.248 209 V C 2.652 178.732 176.094 -0.023 0.000 1.055 209 V CA 1.946 64.250 62.300 0.007 0.000 1.038 209 V CB -1.583 30.240 31.823 -0.000 0.000 0.651 209 V HN 0.595 nan 8.190 nan 0.000 0.450 210 G N -1.428 107.325 108.800 -0.079 0.000 2.422 210 G HA2 -0.270 4.373 3.960 1.138 0.000 0.218 210 G HA3 -0.270 4.373 3.960 1.138 0.000 0.218 210 G C 1.701 176.483 174.900 -0.196 0.000 1.146 210 G CA 1.314 46.310 45.100 -0.173 0.000 0.769 210 G HN 0.539 nan 8.290 nan 0.000 0.547 211 C N -0.170 119.034 119.300 -0.160 0.000 2.457 211 C HA 0.158 5.300 4.460 1.138 0.000 0.278 211 C C 2.799 177.848 174.990 0.098 0.000 1.309 211 C CA 0.271 59.251 59.018 -0.064 0.000 1.735 211 C CB -0.808 27.007 27.740 0.126 0.000 1.992 211 C HN 0.473 nan 8.230 nan 0.000 0.493 212 I N 0.501 121.157 120.570 0.144 0.000 2.286 212 I HA -0.234 4.618 4.170 1.138 0.000 0.245 212 I C 2.565 178.708 176.117 0.044 0.000 1.104 212 I CA 1.552 62.921 61.300 0.115 0.000 1.397 212 I CB -0.338 37.665 38.000 0.006 0.000 1.072 212 I HN 0.349 nan 8.210 nan 0.000 0.417 213 M N 0.536 120.136 119.600 -0.001 0.000 2.086 213 M HA -0.225 4.938 4.480 1.138 0.000 0.261 213 M C 2.377 178.638 176.300 -0.066 0.000 1.067 213 M CA 2.295 57.586 55.300 -0.016 0.000 1.116 213 M CB -0.202 32.378 32.600 -0.033 0.000 1.348 213 M HN 0.207 nan 8.290 nan 0.000 0.407 214 A N 0.285 123.023 122.820 -0.137 0.000 1.917 214 A HA -0.279 4.724 4.320 1.138 0.000 0.219 214 A C 2.024 179.598 177.584 -0.017 0.000 1.182 214 A CA 2.202 54.151 52.037 -0.147 0.000 0.633 214 A CB -1.131 17.778 19.000 -0.152 0.000 0.819 214 A HN 0.790 nan 8.150 nan 0.000 0.448 215 E N -0.417 119.783 120.200 -0.000 0.000 2.418 215 E HA -0.045 4.988 4.350 1.138 0.000 0.197 215 E C 1.637 178.268 176.600 0.052 0.000 1.026 215 E CA 0.438 56.859 56.400 0.036 0.000 0.862 215 E CB -0.137 29.620 29.700 0.095 0.000 0.799 215 E HN 0.665 nan 8.360 nan 0.000 0.518 216 L N 0.019 121.272 121.223 0.048 0.000 2.202 216 L HA -0.008 5.015 4.340 1.138 0.000 0.205 216 L C 2.267 179.177 176.870 0.066 0.000 1.083 216 L CA 0.321 55.200 54.840 0.064 0.000 0.790 216 L CB -0.122 41.981 42.059 0.074 0.000 0.942 216 L HN 0.224 nan 8.230 nan 0.000 0.452 217 L N -0.555 120.697 121.223 0.048 0.000 2.109 217 L HA -0.026 4.997 4.340 1.138 0.000 0.207 217 L C 1.383 178.290 176.870 0.061 0.000 1.086 217 L CA 0.846 55.718 54.840 0.052 0.000 0.760 217 L CB -0.492 41.575 42.059 0.013 0.000 0.910 217 L HN 0.335 nan 8.230 nan 0.000 0.437 218 T N -3.355 111.237 114.554 0.063 0.000 2.925 218 T HA 0.461 5.494 4.350 1.138 0.000 0.285 218 T C 0.824 175.541 174.700 0.029 0.000 1.021 218 T CA -0.245 61.883 62.100 0.046 0.000 1.042 218 T CB 1.884 70.779 68.868 0.045 0.000 1.037 218 T HN 0.113 nan 8.240 nan 0.000 0.481 219 G N 1.327 110.137 108.800 0.016 0.000 3.181 219 G HA2 0.259 4.902 3.960 1.138 0.000 0.219 219 G HA3 0.259 4.902 3.960 1.138 0.000 0.219 219 G C 0.602 175.509 174.900 0.011 0.000 1.182 219 G CA -0.532 44.581 45.100 0.022 0.000 0.791 219 G HN 0.942 nan 8.290 nan 0.000 0.537 220 R N -1.124 119.367 120.500 -0.014 0.000 2.888 220 R HA 0.438 5.461 4.340 1.138 0.000 0.264 220 R C -1.140 175.112 176.300 -0.080 0.000 1.045 220 R CA -0.634 55.439 56.100 -0.045 0.000 0.962 220 R CB -0.227 30.025 30.300 -0.080 0.000 1.210 220 R HN -0.114 nan 8.270 nan 0.000 0.479 221 T N 2.437 116.911 114.554 -0.133 0.000 2.817 221 T HA 0.055 5.087 4.350 1.138 0.000 0.295 221 T C 1.546 176.046 174.700 -0.334 0.000 0.958 221 T CA -0.282 61.683 62.100 -0.225 0.000 1.157 221 T CB 0.482 69.095 68.868 -0.424 0.000 0.898 221 T HN 0.431 nan 8.240 nan 0.000 0.536 222 L N 2.384 123.369 121.223 -0.397 0.000 1.989 222 L HA -0.029 4.994 4.340 1.138 0.000 0.211 222 L C 0.031 176.433 176.870 -0.780 0.000 1.071 222 L CA 1.838 56.265 54.840 -0.689 0.000 0.749 222 L CB 0.015 41.496 42.059 -0.963 0.000 0.890 222 L HN 0.602 nan 8.230 nan 0.000 0.431 223 F N -0.510 119.300 119.950 -0.233 0.000 2.564 223 F HA 0.350 5.559 4.527 1.137 0.000 0.368 223 F C -2.042 173.471 175.800 -0.477 0.000 1.127 223 F CA -2.594 55.268 58.000 -0.230 0.000 1.170 223 F CB 0.248 39.220 39.000 -0.047 0.000 1.397 223 F HN -0.102 nan 8.300 nan 0.000 0.493 224 P HA 0.097 nan 4.420 nan 0.000 0.254 224 P C 0.929 177.963 177.300 -0.443 0.000 1.631 224 P CA 0.022 62.477 63.100 -1.076 0.000 0.861 224 P CB 0.083 31.310 31.700 -0.789 0.000 1.663 225 G N 0.732 109.468 108.800 -0.107 0.000 2.287 225 G HA2 0.028 4.671 3.960 1.138 0.000 0.235 225 G HA3 0.028 4.671 3.960 1.138 0.000 0.235 225 G C 1.225 176.300 174.900 0.292 0.000 1.258 225 G CA 0.178 45.353 45.100 0.127 0.000 0.884 225 G HN 0.278 nan 8.290 nan 0.000 0.518 226 T N -1.344 113.333 114.554 0.204 0.000 3.067 226 T HA 0.165 5.197 4.350 1.138 0.000 0.261 226 T C 0.482 175.295 174.700 0.189 0.000 1.110 226 T CA 0.980 63.209 62.100 0.215 0.000 1.113 226 T CB -0.127 68.825 68.868 0.141 0.000 0.917 226 T HN 0.719 nan 8.240 nan 0.000 0.499 227 D N -1.724 118.789 120.400 0.187 0.000 2.779 227 D HA 0.187 5.509 4.640 1.138 0.000 0.331 227 D C 0.396 176.846 176.300 0.250 0.000 1.331 227 D CA -0.909 53.202 54.000 0.185 0.000 0.866 227 D CB -0.013 40.849 40.800 0.104 0.000 1.409 227 D HN 0.065 nan 8.370 nan 0.000 0.486 228 H N -0.822 118.271 119.070 0.039 0.000 2.422 228 H HA -0.063 5.175 4.556 1.138 0.000 0.298 228 H C 1.288 176.617 175.328 0.003 0.000 1.098 228 H CA 0.865 56.920 56.048 0.012 0.000 1.315 228 H CB 0.238 29.986 29.762 -0.024 0.000 1.382 228 H HN 0.242 nan 8.280 nan 0.000 0.523 229 I N 0.619 121.273 120.570 0.140 0.000 2.193 229 I HA -0.185 4.668 4.170 1.138 0.000 0.240 229 I C 2.203 178.385 176.117 0.108 0.000 1.084 229 I CA 1.086 62.456 61.300 0.116 0.000 1.365 229 I CB -1.041 37.029 38.000 0.117 0.000 1.064 229 I HN 0.194 nan 8.210 nan 0.000 0.410 230 D N 0.578 121.037 120.400 0.099 0.000 2.084 230 D HA -0.256 5.067 4.640 1.138 0.000 0.194 230 D C 2.185 178.522 176.300 0.062 0.000 0.990 230 D CA 1.457 55.504 54.000 0.078 0.000 0.826 230 D CB 0.029 40.880 40.800 0.085 0.000 0.971 230 D HN 0.153 nan 8.370 nan 0.000 0.453 231 Q N -0.221 119.628 119.800 0.082 0.000 2.096 231 Q HA -0.169 4.854 4.340 1.138 0.000 0.208 231 Q C 2.099 178.074 176.000 -0.042 0.000 0.993 231 Q CA 1.420 57.254 55.803 0.052 0.000 0.862 231 Q CB -0.675 28.112 28.738 0.082 0.000 0.915 231 Q HN 0.392 nan 8.270 nan 0.000 0.416 232 L N 0.263 121.466 121.223 -0.033 0.000 2.141 232 L HA -0.109 4.914 4.340 1.138 0.000 0.209 232 L C 2.175 179.017 176.870 -0.046 0.000 1.094 232 L CA 1.725 56.528 54.840 -0.063 0.000 0.763 232 L CB -0.388 41.671 42.059 -0.001 0.000 0.908 232 L HN 0.178 nan 8.230 nan 0.000 0.437 233 K N -0.608 119.792 120.400 -0.001 0.000 2.001 233 K HA -0.147 4.856 4.320 1.138 0.000 0.208 233 K C 2.054 178.637 176.600 -0.028 0.000 1.048 233 K CA 1.603 57.890 56.287 -0.000 0.000 0.932 233 K CB -0.197 32.317 32.500 0.024 0.000 0.715 233 K HN 0.332 nan 8.250 nan 0.000 0.437 234 L N 0.903 122.108 121.223 -0.029 0.000 2.042 234 L HA -0.231 4.792 4.340 1.138 0.000 0.210 234 L C 2.473 179.264 176.870 -0.132 0.000 1.076 234 L CA 1.234 56.076 54.840 0.004 0.000 0.749 234 L CB -0.516 41.598 42.059 0.092 0.000 0.893 234 L HN 0.245 nan 8.230 nan 0.000 0.432 235 I N -0.085 120.214 120.570 -0.452 0.000 2.142 235 I HA -0.327 4.526 4.170 1.138 0.000 0.240 235 I C 2.463 178.464 176.117 -0.193 0.000 1.078 235 I CA 1.500 62.376 61.300 -0.708 0.000 1.343 235 I CB -0.271 37.399 38.000 -0.551 0.000 1.046 235 I HN 0.217 nan 8.210 nan 0.000 0.405 236 L N 0.562 121.723 121.223 -0.104 0.000 2.131 236 L HA -0.180 4.842 4.340 1.138 0.000 0.210 236 L C 2.738 179.618 176.870 0.017 0.000 1.092 236 L CA 1.203 56.030 54.840 -0.022 0.000 0.759 236 L CB -0.749 41.293 42.059 -0.028 0.000 0.903 236 L HN 0.330 nan 8.230 nan 0.000 0.435 237 R N 0.459 120.967 120.500 0.013 0.000 2.127 237 R HA -0.206 4.817 4.340 1.138 0.000 0.238 237 R C 2.145 178.479 176.300 0.057 0.000 1.134 237 R CA 1.491 57.608 56.100 0.028 0.000 0.975 237 R CB -0.439 29.874 30.300 0.022 0.000 0.865 237 R HN 0.232 nan 8.270 nan 0.000 0.447 238 L N 1.106 122.392 121.223 0.105 0.000 2.056 238 L HA -0.024 4.999 4.340 1.138 0.000 0.202 238 L C 2.308 179.313 176.870 0.226 0.000 1.086 238 L CA 1.625 56.553 54.840 0.148 0.000 0.758 238 L CB -0.257 41.972 42.059 0.284 0.000 0.912 238 L HN 0.196 nan 8.230 nan 0.000 0.446 239 V N -1.719 118.355 119.914 0.267 0.000 3.461 239 V HA 0.451 5.254 4.120 1.138 0.000 0.267 239 V C 1.092 177.290 176.094 0.173 0.000 1.186 239 V CA 0.310 62.792 62.300 0.303 0.000 1.154 239 V CB -1.504 30.534 31.823 0.358 0.000 0.802 239 V HN 0.746 nan 8.190 nan 0.000 0.474 240 G N -0.299 108.569 108.800 0.114 0.000 2.728 240 G HA2 -0.133 4.510 3.960 1.138 0.000 0.294 240 G HA3 -0.133 4.510 3.960 1.138 0.000 0.294 240 G C -0.278 174.640 174.900 0.029 0.000 1.342 240 G CA -0.175 44.962 45.100 0.063 0.000 0.866 240 G HN 0.714 nan 8.290 nan 0.000 0.534 241 T N 2.029 116.589 114.554 0.010 0.000 2.907 241 T HA 0.650 5.683 4.350 1.138 0.000 0.284 241 T C -2.079 172.613 174.700 -0.014 0.000 1.004 241 T CA -0.665 61.428 62.100 -0.011 0.000 1.063 241 T CB 0.969 69.823 68.868 -0.022 0.000 0.992 241 T HN 0.542 nan 8.240 nan 0.000 0.483 242 P HA 0.177 nan 4.420 nan 0.000 0.261 242 P C 0.067 177.351 177.300 -0.026 0.000 1.173 242 P CA -0.029 63.049 63.100 -0.036 0.000 0.760 242 P CB 0.175 31.845 31.700 -0.051 0.000 0.783 243 G N 1.887 110.673 108.800 -0.023 0.000 2.580 243 G HA2 0.371 5.013 3.960 1.138 0.000 0.278 243 G HA3 0.371 5.013 3.960 1.138 0.000 0.278 243 G C 1.133 176.022 174.900 -0.019 0.000 1.212 243 G CA -0.095 44.995 45.100 -0.016 0.000 0.939 243 G HN 0.474 nan 8.290 nan 0.000 0.513 244 A N -0.957 121.855 122.820 -0.013 0.000 1.978 244 A HA -0.090 4.912 4.320 1.138 0.000 0.220 244 A C 2.029 179.606 177.584 -0.012 0.000 1.170 244 A CA 2.126 54.157 52.037 -0.011 0.000 0.636 244 A CB -0.453 18.542 19.000 -0.007 0.000 0.810 244 A HN 0.754 nan 8.150 nan 0.000 0.448 245 E N -0.826 119.366 120.200 -0.014 0.000 2.106 245 E HA -0.157 4.876 4.350 1.138 0.000 0.192 245 E C 1.884 178.469 176.600 -0.024 0.000 0.984 245 E CA 1.194 57.585 56.400 -0.015 0.000 0.806 245 E CB -0.117 29.575 29.700 -0.013 0.000 0.750 245 E HN 0.475 nan 8.360 nan 0.000 0.458 246 L N 0.849 122.050 121.223 -0.037 0.000 2.072 246 L HA -0.061 4.962 4.340 1.138 0.000 0.205 246 L C 2.192 179.027 176.870 -0.057 0.000 1.079 246 L CA 1.202 56.004 54.840 -0.064 0.000 0.752 246 L CB -0.630 41.380 42.059 -0.081 0.000 0.906 246 L HN 0.169 nan 8.230 nan 0.000 0.436 247 L N -0.228 120.973 121.223 -0.038 0.000 2.013 247 L HA -0.266 4.757 4.340 1.138 0.000 0.212 247 L C 2.383 179.248 176.870 -0.008 0.000 1.073 247 L CA 1.551 56.378 54.840 -0.022 0.000 0.753 247 L CB -0.528 41.522 42.059 -0.014 0.000 0.890 247 L HN 0.178 nan 8.230 nan 0.000 0.432 248 K N -0.393 120.003 120.400 -0.006 0.000 2.281 248 K HA -0.129 4.874 4.320 1.138 0.000 0.203 248 K C 1.726 178.335 176.600 0.015 0.000 1.046 248 K CA 1.043 57.332 56.287 0.004 0.000 0.938 248 K CB -0.242 32.260 32.500 0.002 0.000 0.737 248 K HN 0.166 nan 8.250 nan 0.000 0.458 249 K N 0.442 120.849 120.400 0.011 0.000 2.372 249 K HA 0.232 5.235 4.320 1.138 0.000 0.200 249 K C 0.044 176.702 176.600 0.096 0.000 1.022 249 K CA -0.080 56.233 56.287 0.044 0.000 1.125 249 K CB 0.444 32.959 32.500 0.026 0.000 0.855 249 K HN 0.098 nan 8.250 nan 0.000 0.524 250 I N 2.069 122.677 120.570 0.063 0.000 2.291 250 I HA -0.013 4.840 4.170 1.138 0.000 0.292 250 I C 1.300 177.504 176.117 0.144 0.000 1.064 250 I CA -0.173 61.199 61.300 0.119 0.000 1.269 250 I CB 1.408 39.430 38.000 0.037 0.000 1.418 250 I HN -0.030 nan 8.210 nan 0.000 0.485 251 S N 3.070 118.894 115.700 0.207 0.000 2.348 251 S HA -0.153 5.000 4.470 1.138 0.000 0.221 251 S C 1.209 175.859 174.600 0.083 0.000 1.033 251 S CA 0.518 58.776 58.200 0.097 0.000 1.010 251 S CB -0.225 62.984 63.200 0.016 0.000 0.891 251 S HN 0.676 nan 8.310 nan 0.000 0.442 252 S N 1.430 117.203 115.700 0.121 0.000 2.525 252 S HA 0.048 5.201 4.470 1.138 0.000 0.285 252 S C 1.176 175.821 174.600 0.075 0.000 1.283 252 S CA -0.435 57.819 58.200 0.091 0.000 1.072 252 S CB 0.461 63.727 63.200 0.109 0.000 0.867 252 S HN 0.311 nan 8.310 nan 0.000 0.492 253 E N 3.168 123.401 120.200 0.055 0.000 2.072 253 E HA -0.087 4.946 4.350 1.138 0.000 0.190 253 E C 2.139 178.774 176.600 0.059 0.000 0.982 253 E CA 1.539 57.969 56.400 0.049 0.000 0.803 253 E CB -0.350 29.371 29.700 0.036 0.000 0.755 253 E HN 0.847 nan 8.360 nan 0.000 0.453 254 S N 0.758 116.494 115.700 0.060 0.000 2.383 254 S HA -0.053 5.100 4.470 1.138 0.000 0.227 254 S C 2.235 176.898 174.600 0.104 0.000 1.026 254 S CA 1.040 59.283 58.200 0.072 0.000 0.981 254 S CB -0.293 62.938 63.200 0.051 0.000 0.818 254 S HN 0.300 nan 8.310 nan 0.000 0.472 255 A N 3.838 126.715 122.820 0.095 0.000 1.845 255 A HA -0.143 4.859 4.320 1.138 0.000 0.215 255 A C 2.387 180.055 177.584 0.140 0.000 1.195 255 A CA 1.670 53.776 52.037 0.116 0.000 0.616 255 A CB -0.764 18.300 19.000 0.107 0.000 0.832 255 A HN 0.693 nan 8.150 nan 0.000 0.443 256 R N -0.242 120.315 120.500 0.095 0.000 2.189 256 R HA -0.068 4.955 4.340 1.138 0.000 0.223 256 R C 1.655 177.992 176.300 0.061 0.000 1.092 256 R CA 1.697 57.837 56.100 0.067 0.000 0.989 256 R CB -0.720 29.605 30.300 0.042 0.000 0.876 256 R HN 0.545 nan 8.270 nan 0.000 0.457 257 N N 0.082 118.828 118.700 0.077 0.000 2.142 257 N HA -0.198 5.225 4.740 1.138 0.000 0.186 257 N C 1.559 177.110 175.510 0.068 0.000 1.023 257 N CA 1.151 54.237 53.050 0.061 0.000 0.852 257 N CB -0.196 38.332 38.487 0.068 0.000 0.998 257 N HN 0.294 nan 8.380 nan 0.000 0.424 258 Y N 2.099 122.402 120.300 0.005 0.000 2.060 258 Y HA -0.192 5.041 4.550 1.139 0.000 0.276 258 Y C 2.076 177.973 175.900 -0.006 0.000 1.127 258 Y CA 2.059 60.160 58.100 0.002 0.000 1.104 258 Y CB -0.601 37.862 38.460 0.006 0.000 0.983 258 Y HN 0.127 nan 8.280 nan 0.000 0.483 259 I N -0.970 119.624 120.570 0.040 0.000 2.208 259 I HA -0.329 4.523 4.170 1.138 0.000 0.245 259 I C 1.971 178.026 176.117 -0.104 0.000 1.097 259 I CA 1.982 63.250 61.300 -0.054 0.000 1.363 259 I CB -1.173 36.852 38.000 0.042 0.000 1.051 259 I HN 0.365 nan 8.210 nan 0.000 0.413 260 Q N 1.011 120.777 119.800 -0.057 0.000 2.364 260 Q HA -0.071 4.951 4.340 1.138 0.000 0.207 260 Q C 2.170 178.124 176.000 -0.077 0.000 0.970 260 Q CA 1.379 57.150 55.803 -0.052 0.000 0.888 260 Q CB 0.039 28.763 28.738 -0.024 0.000 0.951 260 Q HN 0.563 nan 8.270 nan 0.000 0.469 261 S N 0.035 115.661 115.700 -0.123 0.000 2.524 261 S HA 0.118 5.270 4.470 1.138 0.000 0.216 261 S C 0.686 175.190 174.600 -0.161 0.000 0.987 261 S CA -0.039 58.083 58.200 -0.130 0.000 0.909 261 S CB 0.241 63.358 63.200 -0.139 0.000 0.781 261 S HN 0.197 nan 8.310 nan 0.000 0.521 262 L N 2.149 123.249 121.223 -0.204 0.000 2.466 262 L HA 0.234 5.257 4.340 1.138 0.000 0.257 262 L C 0.935 177.742 176.870 -0.105 0.000 1.189 262 L CA -0.649 54.082 54.840 -0.182 0.000 0.813 262 L CB -0.025 41.910 42.059 -0.207 0.000 1.118 262 L HN 0.099 nan 8.230 nan 0.000 0.471 263 T N -0.722 113.784 114.554 -0.080 0.000 2.817 263 T HA 0.090 5.123 4.350 1.138 0.000 0.295 263 T C -0.124 174.548 174.700 -0.047 0.000 0.958 263 T CA -0.681 61.387 62.100 -0.052 0.000 1.157 263 T CB 0.649 69.493 68.868 -0.040 0.000 0.898 263 T HN 0.575 nan 8.240 nan 0.000 0.536 264 Q N 3.026 122.803 119.800 -0.038 0.000 2.300 264 Q HA 0.365 5.388 4.340 1.138 0.000 0.280 264 Q C -0.597 175.392 176.000 -0.019 0.000 1.033 264 Q CA 0.236 56.022 55.803 -0.030 0.000 0.903 264 Q CB 0.462 29.186 28.738 -0.024 0.000 1.195 264 Q HN 0.793 nan 8.270 nan 0.000 0.386 265 M N 6.329 125.921 119.600 -0.013 0.000 2.528 265 M HA 0.564 5.727 4.480 1.138 0.000 0.321 265 M C -2.318 173.989 176.300 0.012 0.000 1.153 265 M CA -2.198 53.101 55.300 -0.001 0.000 0.951 265 M CB 2.351 34.952 32.600 0.001 0.000 1.705 265 M HN 0.578 nan 8.290 nan 0.000 0.451 266 P HA 0.234 nan 4.420 nan 0.000 0.284 266 P C -1.482 175.851 177.300 0.056 0.000 1.258 266 P CA -0.629 62.489 63.100 0.031 0.000 0.824 266 P CB 0.904 32.619 31.700 0.025 0.000 1.038 267 K N 2.025 122.468 120.400 0.070 0.000 2.382 267 K HA 0.199 5.202 4.320 1.138 0.000 0.275 267 K C 0.279 176.958 176.600 0.132 0.000 1.009 267 K CA -0.033 56.326 56.287 0.120 0.000 0.970 267 K CB 0.214 32.780 32.500 0.110 0.000 0.934 267 K HN 0.489 nan 8.250 nan 0.000 0.479 268 M N 2.226 121.941 119.600 0.192 0.000 2.359 268 M HA 0.100 5.263 4.480 1.138 0.000 0.322 268 M C 0.494 176.950 176.300 0.260 0.000 1.166 268 M CA -0.580 54.815 55.300 0.159 0.000 1.067 268 M CB 0.801 33.447 32.600 0.077 0.000 1.523 268 M HN 0.475 nan 8.290 nan 0.000 0.467 269 N N 1.208 120.013 118.700 0.176 0.000 2.399 269 N HA 0.049 5.472 4.740 1.138 0.000 0.259 269 N C 0.085 175.767 175.510 0.286 0.000 1.160 269 N CA 0.202 53.371 53.050 0.198 0.000 0.946 269 N CB 0.359 38.908 38.487 0.103 0.000 1.156 269 N HN 0.467 nan 8.380 nan 0.000 0.489 270 F N 2.550 122.551 119.950 0.085 0.000 2.202 270 F HA -0.105 5.105 4.527 1.137 0.000 0.301 270 F C 2.314 178.226 175.800 0.187 0.000 1.082 270 F CA 0.996 59.110 58.000 0.190 0.000 1.313 270 F CB -0.778 38.363 39.000 0.235 0.000 1.024 270 F HN 0.660 nan 8.300 nan 0.000 0.495 271 A N -0.367 122.626 122.820 0.288 0.000 2.070 271 A HA -0.207 4.795 4.320 1.138 0.000 0.220 271 A C 1.981 179.625 177.584 0.101 0.000 1.159 271 A CA 1.947 54.086 52.037 0.169 0.000 0.656 271 A CB -0.933 18.131 19.000 0.107 0.000 0.800 271 A HN 0.523 nan 8.150 nan 0.000 0.453 272 N N -0.858 117.884 118.700 0.071 0.000 2.336 272 N HA -0.008 5.415 4.740 1.138 0.000 0.177 272 N C 1.400 176.861 175.510 -0.083 0.000 1.018 272 N CA 0.877 53.927 53.050 0.000 0.000 0.878 272 N CB 0.091 38.576 38.487 -0.002 0.000 0.997 272 N HN 0.234 nan 8.380 nan 0.000 0.433 273 V N 0.205 120.022 119.914 -0.161 0.000 2.453 273 V HA -0.095 4.708 4.120 1.138 0.000 0.247 273 V C 0.260 175.958 176.094 -0.660 0.000 1.048 273 V CA 1.389 63.400 62.300 -0.481 0.000 1.049 273 V CB -0.308 31.065 31.823 -0.749 0.000 0.672 273 V HN 0.226 nan 8.190 nan 0.000 0.457 274 F N 0.699 120.591 119.950 -0.096 0.000 2.893 274 F HA 0.461 5.671 4.527 1.139 0.000 0.340 274 F C 0.246 176.020 175.800 -0.044 0.000 1.300 274 F CA -1.513 56.437 58.000 -0.083 0.000 1.227 274 F CB -0.370 38.580 39.000 -0.083 0.000 1.044 274 F HN -0.018 nan 8.300 nan 0.000 0.512 275 I N -0.640 119.961 120.570 0.051 0.000 2.710 275 I HA 0.520 5.373 4.170 1.138 0.000 0.286 275 I C 1.242 177.383 176.117 0.041 0.000 1.181 275 I CA -0.522 60.803 61.300 0.041 0.000 1.430 275 I CB -0.310 37.693 38.000 0.005 0.000 1.367 275 I HN 0.455 nan 8.210 nan 0.000 0.577 276 G N 2.778 111.602 108.800 0.040 0.000 2.234 276 G HA2 -0.063 4.580 3.960 1.138 0.000 0.235 276 G HA3 -0.063 4.580 3.960 1.138 0.000 0.235 276 G C 0.410 175.336 174.900 0.043 0.000 0.997 276 G CA 0.071 45.191 45.100 0.033 0.000 0.623 276 G HN 1.326 nan 8.290 nan 0.000 0.514 277 A N 0.063 122.919 122.820 0.060 0.000 2.371 277 A HA 0.617 5.620 4.320 1.138 0.000 0.257 277 A C 0.465 178.069 177.584 0.033 0.000 1.089 277 A CA 0.519 52.587 52.037 0.052 0.000 0.794 277 A CB 0.102 19.139 19.000 0.061 0.000 1.029 277 A HN 0.916 nan 8.150 nan 0.000 0.488 278 N N 1.936 120.656 118.700 0.034 0.000 2.365 278 N HA 0.031 5.454 4.740 1.138 0.000 0.265 278 N C -1.738 173.766 175.510 -0.010 0.000 1.288 278 N CA -1.026 52.048 53.050 0.041 0.000 0.869 278 N CB 0.638 39.200 38.487 0.125 0.000 1.071 278 N HN 0.266 nan 8.380 nan 0.000 0.480 279 P HA -0.161 nan 4.420 nan 0.000 0.220 279 P C 0.917 178.201 177.300 -0.027 0.000 1.144 279 P CA 0.987 64.086 63.100 -0.002 0.000 0.800 279 P CB 0.244 31.952 31.700 0.013 0.000 0.772 280 L N -1.814 119.397 121.223 -0.021 0.000 2.240 280 L HA -0.016 5.006 4.340 1.138 0.000 0.211 280 L C 2.293 178.997 176.870 -0.278 0.000 1.106 280 L CA 0.915 55.751 54.840 -0.007 0.000 0.793 280 L CB -0.663 41.474 42.059 0.131 0.000 0.927 280 L HN -0.039 nan 8.230 nan 0.000 0.446 281 A N -0.434 122.066 122.820 -0.534 0.000 1.929 281 A HA -0.100 4.903 4.320 1.138 0.000 0.216 281 A C 2.223 179.490 177.584 -0.527 0.000 1.176 281 A CA 1.228 52.690 52.037 -0.959 0.000 0.628 281 A CB -0.560 18.027 19.000 -0.689 0.000 0.816 281 A HN 0.173 nan 8.150 nan 0.000 0.444 282 V N 0.520 120.262 119.914 -0.286 0.000 2.343 282 V HA -0.278 4.525 4.120 1.138 0.000 0.247 282 V C 2.256 178.266 176.094 -0.139 0.000 1.051 282 V CA 2.462 64.670 62.300 -0.152 0.000 1.036 282 V CB -0.913 30.918 31.823 0.014 0.000 0.654 282 V HN 0.706 nan 8.190 nan 0.000 0.451 283 D N -0.435 119.890 120.400 -0.125 0.000 2.178 283 D HA -0.177 5.146 4.640 1.138 0.000 0.201 283 D C 1.917 178.101 176.300 -0.194 0.000 0.980 283 D CA 0.908 54.861 54.000 -0.078 0.000 0.842 283 D CB -0.020 40.818 40.800 0.065 0.000 0.948 283 D HN 0.285 nan 8.370 nan 0.000 0.472 284 L N -0.043 120.939 121.223 -0.401 0.000 2.044 284 L HA -0.024 4.999 4.340 1.138 0.000 0.205 284 L C 1.872 178.535 176.870 -0.345 0.000 1.075 284 L CA 1.207 55.688 54.840 -0.599 0.000 0.747 284 L CB -0.799 40.800 42.059 -0.766 0.000 0.903 284 L HN 0.127 nan 8.230 nan 0.000 0.435 285 L N 0.034 121.068 121.223 -0.316 0.000 2.013 285 L HA -0.269 4.754 4.340 1.138 0.000 0.212 285 L C 2.594 179.380 176.870 -0.139 0.000 1.073 285 L CA 1.793 56.507 54.840 -0.209 0.000 0.753 285 L CB -1.168 40.735 42.059 -0.261 0.000 0.890 285 L HN 0.418 nan 8.230 nan 0.000 0.432 286 E N -0.847 119.175 120.200 -0.295 0.000 2.085 286 E HA -0.245 4.788 4.350 1.138 0.000 0.194 286 E C 2.046 178.456 176.600 -0.317 0.000 0.994 286 E CA 1.361 57.410 56.400 -0.585 0.000 0.801 286 E CB -0.040 29.364 29.700 -0.492 0.000 0.743 286 E HN 0.456 nan 8.360 nan 0.000 0.453 287 K N -0.466 119.812 120.400 -0.203 0.000 2.366 287 K HA 0.027 5.030 4.320 1.138 0.000 0.198 287 K C 1.825 178.389 176.600 -0.060 0.000 1.044 287 K CA 0.662 56.881 56.287 -0.113 0.000 0.973 287 K CB 0.170 32.617 32.500 -0.090 0.000 0.767 287 K HN 0.146 nan 8.250 nan 0.000 0.475 288 M N -0.178 119.378 119.600 -0.075 0.000 2.552 288 M HA 0.028 5.191 4.480 1.138 0.000 0.264 288 M C 0.129 176.434 176.300 0.008 0.000 1.159 288 M CA 0.445 55.731 55.300 -0.023 0.000 1.176 288 M CB 0.441 33.001 32.600 -0.067 0.000 1.327 288 M HN -0.053 nan 8.290 nan 0.000 0.481 289 L N 2.062 123.259 121.223 -0.044 0.000 2.727 289 L HA 0.212 5.235 4.340 1.138 0.000 0.237 289 L C -0.519 176.523 176.870 0.287 0.000 1.370 289 L CA -0.057 54.743 54.840 -0.067 0.000 1.248 289 L CB -1.190 40.888 42.059 0.032 0.000 1.556 289 L HN -0.087 nan 8.230 nan 0.000 0.420 290 V N 0.429 120.563 119.914 0.366 0.000 2.427 290 V HA 0.227 5.030 4.120 1.138 0.000 0.286 290 V C 1.569 177.864 176.094 0.335 0.000 1.034 290 V CA -0.640 61.827 62.300 0.278 0.000 0.893 290 V CB 2.394 34.292 31.823 0.124 0.000 0.982 290 V HN 0.390 nan 8.190 nan 0.000 0.452 291 L N 1.495 122.827 121.223 0.181 0.000 1.994 291 L HA -0.047 4.975 4.340 1.138 0.000 0.208 291 L C 1.285 178.090 176.870 -0.108 0.000 1.071 291 L CA 1.424 56.250 54.840 -0.023 0.000 0.745 291 L CB 0.079 42.111 42.059 -0.045 0.000 0.892 291 L HN 0.823 nan 8.230 nan 0.000 0.431 292 D N -0.639 119.721 120.400 -0.067 0.000 2.342 292 D HA -0.055 5.268 4.640 1.138 0.000 0.260 292 D C 1.321 177.580 176.300 -0.069 0.000 1.278 292 D CA 0.544 54.480 54.000 -0.106 0.000 0.910 292 D CB 1.313 42.072 40.800 -0.069 0.000 1.079 292 D HN 0.186 nan 8.370 nan 0.000 0.496 293 S N 3.208 118.831 115.700 -0.128 0.000 2.402 293 S HA -0.222 4.931 4.470 1.138 0.000 0.233 293 S C 1.195 175.793 174.600 -0.002 0.000 1.030 293 S CA 1.169 59.338 58.200 -0.052 0.000 1.003 293 S CB -0.041 63.109 63.200 -0.083 0.000 0.813 293 S HN 0.499 nan 8.310 nan 0.000 0.477 294 D N 1.036 121.428 120.400 -0.014 0.000 2.310 294 D HA 0.019 5.342 4.640 1.138 0.000 0.212 294 D C 1.633 177.942 176.300 0.014 0.000 0.965 294 D CA 0.950 54.957 54.000 0.012 0.000 0.879 294 D CB -0.085 40.723 40.800 0.013 0.000 0.921 294 D HN 0.511 nan 8.370 nan 0.000 0.510 295 K N -0.259 120.148 120.400 0.011 0.000 2.354 295 K HA 0.143 5.146 4.320 1.138 0.000 0.194 295 K C 0.755 177.372 176.600 0.028 0.000 1.038 295 K CA -0.224 56.072 56.287 0.016 0.000 1.052 295 K CB 0.653 33.157 32.500 0.006 0.000 0.861 295 K HN -0.110 nan 8.250 nan 0.000 0.535 296 R N 1.081 121.609 120.500 0.046 0.000 2.756 296 R HA 0.066 5.089 4.340 1.138 0.000 0.264 296 R C 0.110 176.440 176.300 0.051 0.000 1.026 296 R CA 0.044 56.184 56.100 0.065 0.000 1.121 296 R CB 0.258 30.622 30.300 0.106 0.000 0.999 296 R HN 0.128 nan 8.270 nan 0.000 0.449 297 I N 1.343 121.940 120.570 0.045 0.000 2.882 297 I HA 0.003 4.856 4.170 1.138 0.000 0.286 297 I C 0.623 176.778 176.117 0.064 0.000 1.139 297 I CA 0.241 61.569 61.300 0.047 0.000 1.379 297 I CB 0.961 38.982 38.000 0.034 0.000 1.410 297 I HN 0.740 nan 8.210 nan 0.000 0.594 298 T N 3.216 117.810 114.554 0.067 0.000 2.881 298 T HA 0.495 5.528 4.350 1.138 0.000 0.278 298 T C 0.953 175.706 174.700 0.088 0.000 0.982 298 T CA -0.178 61.971 62.100 0.082 0.000 0.989 298 T CB 1.610 70.520 68.868 0.071 0.000 1.058 298 T HN 0.697 nan 8.240 nan 0.000 0.529 299 A N 1.166 124.052 122.820 0.110 0.000 1.865 299 A HA 0.149 5.152 4.320 1.138 0.000 0.217 299 A C 2.658 180.261 177.584 0.031 0.000 1.191 299 A CA 2.057 54.124 52.037 0.050 0.000 0.623 299 A CB -1.633 17.370 19.000 0.005 0.000 0.826 299 A HN 1.288 nan 8.150 nan 0.000 0.444 300 A N 0.347 123.198 122.820 0.051 0.000 1.883 300 A HA -0.251 4.751 4.320 1.138 0.000 0.217 300 A C 2.212 179.833 177.584 0.061 0.000 1.186 300 A CA 1.934 54.004 52.037 0.054 0.000 0.624 300 A CB -0.791 18.249 19.000 0.066 0.000 0.822 300 A HN 0.799 nan 8.150 nan 0.000 0.444 301 Q N -0.974 118.867 119.800 0.068 0.000 2.297 301 Q HA 0.130 5.153 4.340 1.138 0.000 0.204 301 Q C 1.918 177.978 176.000 0.101 0.000 0.962 301 Q CA 1.162 57.010 55.803 0.075 0.000 0.879 301 Q CB -0.424 28.357 28.738 0.071 0.000 0.947 301 Q HN 0.514 nan 8.270 nan 0.000 0.462 302 A N 1.535 124.421 122.820 0.110 0.000 2.014 302 A HA 0.017 5.019 4.320 1.138 0.000 0.218 302 A C 2.107 179.860 177.584 0.282 0.000 1.163 302 A CA 0.531 52.678 52.037 0.183 0.000 0.652 302 A CB -0.454 18.636 19.000 0.150 0.000 0.808 302 A HN 0.360 nan 8.150 nan 0.000 0.449 303 L N -0.960 120.334 121.223 0.119 0.000 2.141 303 L HA -0.138 4.885 4.340 1.138 0.000 0.209 303 L C 2.598 179.371 176.870 -0.163 0.000 1.094 303 L CA 0.959 55.836 54.840 0.063 0.000 0.763 303 L CB -0.271 41.801 42.059 0.021 0.000 0.908 303 L HN 0.429 nan 8.230 nan 0.000 0.437 304 A N -2.236 120.471 122.820 -0.189 0.000 2.278 304 A HA -0.038 4.965 4.320 1.138 0.000 0.212 304 A C 0.796 178.384 177.584 0.008 0.000 1.213 304 A CA -0.182 51.674 52.037 -0.302 0.000 0.840 304 A CB -0.718 18.228 19.000 -0.090 0.000 0.866 304 A HN 0.314 nan 8.150 nan 0.000 0.489 305 H N -0.092 119.026 119.070 0.080 0.000 2.732 305 H HA 0.310 5.549 4.556 1.138 0.000 0.351 305 H C 1.476 176.847 175.328 0.072 0.000 1.090 305 H CA 0.366 56.466 56.048 0.087 0.000 1.431 305 H CB 1.248 31.074 29.762 0.107 0.000 1.447 305 H HN 0.195 nan 8.280 nan 0.000 0.582 306 A N 5.155 127.734 122.820 -0.401 0.000 1.997 306 A HA -0.294 4.709 4.320 1.138 0.000 0.221 306 A C 1.979 179.538 177.584 -0.042 0.000 1.172 306 A CA 1.624 53.536 52.037 -0.208 0.000 0.645 306 A CB -1.007 17.828 19.000 -0.276 0.000 0.813 306 A HN 0.866 nan 8.150 nan 0.000 0.454 307 Y N -0.587 119.632 120.300 -0.134 0.000 2.241 307 Y HA -0.199 5.033 4.550 1.137 0.000 0.286 307 Y C 0.815 176.544 175.900 -0.285 0.000 1.166 307 Y CA 1.339 59.303 58.100 -0.226 0.000 1.203 307 Y CB -0.344 37.865 38.460 -0.417 0.000 0.977 307 Y HN 0.322 nan 8.280 nan 0.000 0.529 308 F N -1.291 118.768 119.950 0.183 0.000 2.750 308 F HA 0.436 5.648 4.527 1.141 0.000 0.297 308 F C 1.747 177.590 175.800 0.071 0.000 1.138 308 F CA -0.026 58.042 58.000 0.113 0.000 1.346 308 F CB -0.889 38.277 39.000 0.276 0.000 0.965 308 F HN 0.014 nan 8.300 nan 0.000 0.514 309 A N -0.071 122.827 122.820 0.129 0.000 1.917 309 A HA -0.241 4.762 4.320 1.138 0.000 0.219 309 A C 2.333 179.905 177.584 -0.019 0.000 1.182 309 A CA 1.689 53.775 52.037 0.081 0.000 0.633 309 A CB -0.463 18.546 19.000 0.015 0.000 0.819 309 A HN 0.419 nan 8.150 nan 0.000 0.448 310 Q N -2.143 117.562 119.800 -0.158 0.000 2.291 310 Q HA -0.158 4.865 4.340 1.138 0.000 0.205 310 Q C 1.094 176.755 176.000 -0.565 0.000 0.970 310 Q CA 1.474 57.033 55.803 -0.406 0.000 0.876 310 Q CB 0.009 28.377 28.738 -0.617 0.000 0.935 310 Q HN 0.861 nan 8.270 nan 0.000 0.455 311 Y N -2.208 117.989 120.300 -0.170 0.000 2.535 311 Y HA 0.093 5.326 4.550 1.139 0.000 0.264 311 Y C 0.626 176.241 175.900 -0.474 0.000 1.087 311 Y CA -0.383 57.466 58.100 -0.418 0.000 1.285 311 Y CB -0.159 37.844 38.460 -0.761 0.000 1.200 311 Y HN 0.113 nan 8.280 nan 0.000 0.514 312 H N 1.901 120.858 119.070 -0.189 0.000 3.034 312 H HA 0.190 5.428 4.556 1.137 0.000 0.324 312 H C -0.889 174.495 175.328 0.093 0.000 1.015 312 H CA 0.316 56.412 56.048 0.080 0.000 1.429 312 H CB 0.301 30.191 29.762 0.214 0.000 1.429 312 H HN 0.083 nan 8.280 nan 0.000 0.585 313 D N 5.894 126.138 120.400 -0.259 0.000 2.365 313 D HA 0.166 5.489 4.640 1.138 0.000 0.235 313 D C -2.372 173.794 176.300 -0.223 0.000 1.368 313 D CA -1.915 51.911 54.000 -0.290 0.000 1.001 313 D CB 1.480 42.247 40.800 -0.054 0.000 1.364 313 D HN 0.333 nan 8.370 nan 0.000 0.577 314 P HA 0.038 nan 4.420 nan 0.000 0.236 314 P C 0.369 177.690 177.300 0.035 0.000 1.172 314 P CA 0.610 63.710 63.100 0.001 0.000 0.759 314 P CB 0.497 32.226 31.700 0.049 0.000 0.843 315 D N -1.369 119.030 120.400 -0.002 0.000 2.366 315 D HA -0.011 5.312 4.640 1.138 0.000 0.205 315 D C 0.291 176.609 176.300 0.030 0.000 1.022 315 D CA 0.749 54.760 54.000 0.017 0.000 0.868 315 D CB 0.055 40.855 40.800 -0.000 0.000 0.953 315 D HN 0.097 nan 8.370 nan 0.000 0.514 316 D N 0.722 121.147 120.400 0.042 0.000 3.010 316 D HA 0.131 5.454 4.640 1.138 0.000 0.347 316 D C -0.737 175.616 176.300 0.088 0.000 1.340 316 D CA -0.097 53.933 54.000 0.050 0.000 0.858 316 D CB -0.091 40.735 40.800 0.044 0.000 1.111 316 D HN -0.098 nan 8.370 nan 0.000 0.482 317 E N 1.317 121.579 120.200 0.105 0.000 3.832 317 E HA 0.181 5.214 4.350 1.138 0.000 0.250 317 E C -2.429 174.262 176.600 0.152 0.000 1.215 317 E CA -1.404 55.080 56.400 0.140 0.000 1.179 317 E CB 1.360 31.164 29.700 0.173 0.000 1.270 317 E HN 0.236 nan 8.360 nan 0.000 0.405 318 P HA -0.017 nan 4.420 nan 0.000 0.269 318 P C 0.033 177.506 177.300 0.288 0.000 1.215 318 P CA -0.137 63.087 63.100 0.206 0.000 0.780 318 P CB 0.931 32.745 31.700 0.189 0.000 0.898 319 V N -1.505 118.541 119.914 0.220 0.000 2.850 319 V HA 0.850 5.653 4.120 1.138 0.000 0.315 319 V C 0.038 176.199 176.094 0.111 0.000 1.064 319 V CA -1.293 61.088 62.300 0.135 0.000 0.979 319 V CB 1.039 32.897 31.823 0.059 0.000 1.039 319 V HN 0.731 nan 8.190 nan 0.000 0.452 320 A N 1.461 124.136 122.820 -0.242 0.000 2.304 320 A HA 0.532 5.534 4.320 1.138 0.000 0.271 320 A C 0.010 177.570 177.584 -0.040 0.000 1.091 320 A CA -0.431 51.372 52.037 -0.390 0.000 0.812 320 A CB -0.044 18.375 19.000 -0.969 0.000 1.056 320 A HN 0.966 nan 8.150 nan 0.000 0.489 321 D N 1.121 121.551 120.400 0.049 0.000 2.382 321 D HA 0.346 5.669 4.640 1.138 0.000 0.240 321 D C -2.314 174.139 176.300 0.254 0.000 1.146 321 D CA -0.681 53.398 54.000 0.131 0.000 0.897 321 D CB 0.165 41.032 40.800 0.113 0.000 1.197 321 D HN 0.216 nan 8.370 nan 0.000 0.432 322 P HA 0.030 nan 4.420 nan 0.000 0.268 322 P C -0.903 176.494 177.300 0.163 0.000 1.204 322 P CA 0.008 63.196 63.100 0.146 0.000 0.768 322 P CB 0.106 31.857 31.700 0.085 0.000 0.842 323 Y N 2.438 122.659 120.300 -0.132 0.000 2.328 323 Y HA 0.344 5.355 4.550 0.768 0.000 0.337 323 Y C -0.415 175.396 175.900 -0.148 0.000 0.966 323 Y CA -1.307 56.573 58.100 -0.367 0.000 1.136 323 Y CB 0.896 39.008 38.460 -0.580 0.000 1.170 323 Y HN 0.277 nan 8.280 nan 0.000 0.470 324 D N 5.144 125.222 120.400 -0.536 0.000 2.380 324 D HA 0.128 5.450 4.640 1.138 0.000 0.230 324 D C -0.245 175.740 176.300 -0.525 0.000 1.154 324 D CA -0.173 53.598 54.000 -0.381 0.000 0.859 324 D CB 0.814 41.515 40.800 -0.165 0.000 1.045 324 D HN 0.698 nan 8.370 nan 0.000 0.495 325 Q N 2.379 121.960 119.800 -0.365 0.000 2.201 325 Q HA 0.166 5.188 4.340 1.138 0.000 0.236 325 Q C 0.793 176.653 176.000 -0.234 0.000 0.857 325 Q CA -0.381 55.266 55.803 -0.260 0.000 1.025 325 Q CB 0.405 29.011 28.738 -0.220 0.000 1.124 325 Q HN 0.250 nan 8.270 nan 0.000 0.473 326 S N 1.454 117.112 115.700 -0.070 0.000 2.402 326 S HA -0.178 4.975 4.470 1.138 0.000 0.233 326 S C 1.440 176.052 174.600 0.018 0.000 1.030 326 S CA 1.740 59.925 58.200 -0.025 0.000 1.003 326 S CB -0.471 62.747 63.200 0.029 0.000 0.813 326 S HN 0.734 nan 8.310 nan 0.000 0.477 327 F N 2.396 122.421 119.950 0.125 0.000 2.202 327 F HA -0.056 5.139 4.527 1.114 0.000 0.301 327 F C 1.933 177.911 175.800 0.297 0.000 1.082 327 F CA 1.348 59.517 58.000 0.282 0.000 1.313 327 F CB -0.817 38.490 39.000 0.512 0.000 1.024 327 F HN 0.032 nan 8.300 nan 0.000 0.495 328 E N 0.799 120.444 120.200 -0.925 0.000 2.171 328 E HA -0.176 4.857 4.350 1.138 0.000 0.197 328 E C 2.204 178.698 176.600 -0.176 0.000 0.997 328 E CA 1.550 57.544 56.400 -0.676 0.000 0.810 328 E CB -0.531 28.784 29.700 -0.643 0.000 0.738 328 E HN 0.441 nan 8.360 nan 0.000 0.467 329 S N -0.713 114.932 115.700 -0.091 0.000 2.527 329 S HA 0.100 5.253 4.470 1.138 0.000 0.222 329 S C 0.529 175.167 174.600 0.063 0.000 0.985 329 S CA -0.072 58.120 58.200 -0.014 0.000 0.921 329 S CB 0.057 63.241 63.200 -0.026 0.000 0.772 329 S HN 0.045 nan 8.310 nan 0.000 0.529 330 R N 2.373 122.966 120.500 0.154 0.000 2.441 330 R HA 0.219 5.241 4.340 1.138 0.000 0.284 330 R C -0.831 175.632 176.300 0.271 0.000 1.070 330 R CA 0.225 56.431 56.100 0.177 0.000 1.047 330 R CB 0.417 30.808 30.300 0.153 0.000 1.016 330 R HN 0.108 nan 8.270 nan 0.000 0.477 331 D N 4.766 125.253 120.400 0.145 0.000 2.461 331 D HA 0.235 5.558 4.640 1.138 0.000 0.240 331 D C -0.264 176.074 176.300 0.064 0.000 1.094 331 D CA -0.154 53.948 54.000 0.169 0.000 0.868 331 D CB 1.012 41.869 40.800 0.094 0.000 1.062 331 D HN 0.202 nan 8.370 nan 0.000 0.530 332 L N 0.254 121.517 121.223 0.067 0.000 2.260 332 L HA 0.570 5.593 4.340 1.138 0.000 0.265 332 L C 0.189 177.015 176.870 -0.073 0.000 1.015 332 L CA -1.244 53.449 54.840 -0.245 0.000 0.826 332 L CB 1.059 42.573 42.059 -0.908 0.000 1.373 332 L HN 0.006 nan 8.230 nan 0.000 0.450 333 L N 0.600 121.734 121.223 -0.148 0.000 2.399 333 L HA 0.316 5.339 4.340 1.138 0.000 0.266 333 L C 1.283 178.189 176.870 0.061 0.000 1.114 333 L CA -0.465 54.367 54.840 -0.014 0.000 0.804 333 L CB 1.090 43.120 42.059 -0.049 0.000 1.146 333 L HN 0.546 nan 8.230 nan 0.000 0.451 334 I N 0.566 121.221 120.570 0.141 0.000 2.236 334 I HA -0.326 4.527 4.170 1.138 0.000 0.249 334 I C 1.638 177.804 176.117 0.081 0.000 1.102 334 I CA 1.444 62.856 61.300 0.187 0.000 1.365 334 I CB -0.204 37.870 38.000 0.124 0.000 1.051 334 I HN 0.756 nan 8.210 nan 0.000 0.420 335 D N 0.244 120.637 120.400 -0.012 0.000 2.194 335 D HA -0.131 5.192 4.640 1.138 0.000 0.204 335 D C 2.002 178.241 176.300 -0.101 0.000 0.964 335 D CA 1.000 54.953 54.000 -0.078 0.000 0.846 335 D CB -0.011 40.742 40.800 -0.078 0.000 0.962 335 D HN 0.461 nan 8.370 nan 0.000 0.490 336 E N -0.197 119.919 120.200 -0.140 0.000 2.107 336 E HA -0.106 4.927 4.350 1.138 0.000 0.191 336 E C 1.874 178.319 176.600 -0.259 0.000 0.982 336 E CA 0.662 56.912 56.400 -0.249 0.000 0.809 336 E CB 0.006 29.476 29.700 -0.384 0.000 0.756 336 E HN 0.369 nan 8.360 nan 0.000 0.459 337 W N 1.165 122.405 121.300 -0.100 0.000 2.418 337 W HA -0.063 5.272 4.660 1.126 0.000 0.292 337 W C 2.387 178.879 176.519 -0.044 0.000 1.213 337 W CA 0.552 57.834 57.345 -0.105 0.000 1.283 337 W CB 0.163 29.631 29.460 0.013 0.000 1.119 337 W HN -0.021 nan 8.180 nan 0.000 0.542 338 K N 0.453 120.894 120.400 0.068 0.000 2.057 338 K HA -0.204 4.799 4.320 1.138 0.000 0.206 338 K C 2.313 178.918 176.600 0.009 0.000 1.050 338 K CA 1.846 57.918 56.287 -0.359 0.000 0.935 338 K CB -0.519 31.514 32.500 -0.777 0.000 0.715 338 K HN -0.008 nan 8.250 nan 0.000 0.439 339 S N 0.669 116.369 115.700 0.001 0.000 2.356 339 S HA -0.112 5.041 4.470 1.138 0.000 0.223 339 S C 2.037 176.712 174.600 0.125 0.000 1.032 339 S CA 1.043 59.278 58.200 0.058 0.000 1.005 339 S CB -0.373 62.811 63.200 -0.027 0.000 0.867 339 S HN 0.410 nan 8.310 nan 0.000 0.449 340 L N 0.839 122.097 121.223 0.058 0.000 2.043 340 L HA -0.130 4.893 4.340 1.138 0.000 0.212 340 L C 2.840 179.902 176.870 0.320 0.000 1.075 340 L CA 1.882 56.764 54.840 0.069 0.000 0.752 340 L CB -1.043 40.846 42.059 -0.283 0.000 0.891 340 L HN 0.413 nan 8.230 nan 0.000 0.432 341 T N -1.865 112.949 114.554 0.433 0.000 2.821 341 T HA -0.221 4.812 4.350 1.138 0.000 0.267 341 T C 1.643 176.564 174.700 0.369 0.000 1.046 341 T CA 1.040 63.469 62.100 0.549 0.000 1.139 341 T CB -0.337 68.980 68.868 0.748 0.000 0.871 341 T HN 0.261 nan 8.240 nan 0.000 0.454 342 Y N 2.479 122.848 120.300 0.115 0.000 2.181 342 Y HA -0.156 5.078 4.550 1.140 0.000 0.288 342 Y C 2.011 177.839 175.900 -0.120 0.000 1.146 342 Y CA 1.268 59.189 58.100 -0.298 0.000 1.164 342 Y CB -0.439 37.815 38.460 -0.343 0.000 0.982 342 Y HN 0.135 nan 8.280 nan 0.000 0.515 343 D N -0.060 120.370 120.400 0.050 0.000 2.149 343 D HA -0.170 5.153 4.640 1.138 0.000 0.198 343 D C 1.991 178.294 176.300 0.004 0.000 0.990 343 D CA 1.477 55.482 54.000 0.009 0.000 0.839 343 D CB -0.174 40.677 40.800 0.085 0.000 0.948 343 D HN 0.443 nan 8.370 nan 0.000 0.460 344 E N 0.386 120.635 120.200 0.081 0.000 2.106 344 E HA -0.073 4.960 4.350 1.138 0.000 0.192 344 E C 2.445 179.081 176.600 0.060 0.000 0.984 344 E CA 0.217 56.675 56.400 0.096 0.000 0.806 344 E CB -0.158 29.620 29.700 0.130 0.000 0.750 344 E HN 0.179 nan 8.360 nan 0.000 0.458 345 V N 1.826 121.722 119.914 -0.029 0.000 2.244 345 V HA -0.233 4.570 4.120 1.138 0.000 0.244 345 V C 2.380 178.433 176.094 -0.069 0.000 1.042 345 V CA 1.197 63.455 62.300 -0.070 0.000 1.006 345 V CB -0.409 31.301 31.823 -0.188 0.000 0.641 345 V HN 0.177 nan 8.190 nan 0.000 0.446 346 I N 1.271 121.691 120.570 -0.249 0.000 2.194 346 I HA -0.212 4.641 4.170 1.138 0.000 0.246 346 I C 2.544 178.640 176.117 -0.036 0.000 1.093 346 I CA 2.381 63.560 61.300 -0.201 0.000 1.355 346 I CB -1.402 36.400 38.000 -0.331 0.000 1.046 346 I HN 0.549 nan 8.210 nan 0.000 0.413 347 S N -0.178 115.524 115.700 0.003 0.000 2.603 347 S HA -0.049 5.104 4.470 1.138 0.000 0.220 347 S C 0.753 175.399 174.600 0.077 0.000 0.967 347 S CA -0.497 57.725 58.200 0.037 0.000 0.920 347 S CB -0.938 62.285 63.200 0.038 0.000 0.773 347 S HN 0.192 nan 8.310 nan 0.000 0.529 348 F N 2.916 122.860 119.950 -0.010 0.000 2.541 348 F HA 0.418 5.620 4.527 1.125 0.000 0.378 348 F C -0.080 175.733 175.800 0.022 0.000 1.068 348 F CA -0.454 57.555 58.000 0.015 0.000 1.199 348 F CB 1.061 40.077 39.000 0.027 0.000 1.091 348 F HN 0.047 nan 8.300 nan 0.000 0.555 349 V N 9.126 128.576 119.914 -0.774 0.000 2.378 349 V HA 0.535 5.338 4.120 1.138 0.000 0.288 349 V C -2.328 173.185 176.094 -0.968 0.000 1.016 349 V CA -2.218 59.711 62.300 -0.618 0.000 0.840 349 V CB 0.782 32.433 31.823 -0.286 0.000 0.994 349 V HN 0.725 nan 8.190 nan 0.000 0.431 350 P HA 0.228 nan 4.420 nan 0.000 0.271 350 P C -2.469 174.718 177.300 -0.188 0.000 1.228 350 P CA -0.279 62.635 63.100 -0.311 0.000 0.797 350 P CB -0.279 31.429 31.700 0.014 0.000 0.914 351 P HA 0.000 nan 4.420 nan 0.000 0.216 351 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 351 P CB 0.000 31.731 31.700 0.051 0.000 0.726