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 3hp5_1_A DATA FIRST_RESID 6 DATA SEQUENCE PTFYRQELNK TIWEVPERYQ NLSPVXXXXX GSVCAAFDTK TGLRVAVKKL DATA SEQUENCE SRPFQSIIHA KRTYRELRLL KHMKHENVIG LLDVFTPARS LEEFNDVYLV DATA SEQUENCE THLMGADLNN IVKCQKLTDD HVQFLIYQIL RGLKYIHSAD IIHRDLKPSN DATA SEQUENCE LAVNEDCELK ILDFGXXXXX XXXXXXXVAT RWYRAPEIML NWMHYNQTVD DATA SEQUENCE IWSVGCIMAE LLTGRTLFPG TDHIDQLKLI LRLVGTPGAE LLKKISSESA DATA SEQUENCE RNYIQSLTQM PKMNFANVFI GANPLAVDLL EKMLVLDSDK RITAAQALAH DATA SEQUENCE AYFAQYHDPD DEPVADPYDQ SFESRDLLID EWKSLTYDEV ISFVPPP 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.386 177.300 0.143 0.000 1.155 6 P CA 0.000 63.128 63.100 0.047 0.000 0.800 6 P CB 0.000 31.647 31.700 -0.088 0.000 0.726 7 T N 0.627 115.218 114.554 0.062 0.000 2.837 7 T HA 0.678 5.029 4.350 0.002 0.000 0.285 7 T C -0.493 174.280 174.700 0.122 0.000 0.984 7 T CA -0.021 62.170 62.100 0.151 0.000 1.049 7 T CB 0.291 69.209 68.868 0.083 0.000 0.947 7 T HN 0.158 nan 8.240 nan 0.000 0.472 8 F N 2.355 122.333 119.950 0.046 0.000 2.470 8 F HA 0.614 5.142 4.527 0.002 0.000 0.329 8 F C -0.077 175.818 175.800 0.159 0.000 1.072 8 F CA -1.113 56.916 58.000 0.049 0.000 0.989 8 F CB 1.213 40.208 39.000 -0.008 0.000 1.193 8 F HN 0.581 nan 8.300 nan 0.000 0.481 9 Y N -0.309 120.077 120.300 0.143 0.000 2.570 9 Y HA 0.792 5.343 4.550 0.002 0.000 0.345 9 Y C -1.047 174.947 175.900 0.156 0.000 1.014 9 Y CA -1.880 56.294 58.100 0.123 0.000 1.063 9 Y CB 1.220 39.719 38.460 0.065 0.000 1.272 9 Y HN 0.600 nan 8.280 nan 0.000 0.477 10 R N 2.114 122.713 120.500 0.165 0.000 2.670 10 R HA 0.568 4.909 4.340 0.002 0.000 0.289 10 R C -1.438 174.953 176.300 0.151 0.000 0.965 10 R CA -0.596 55.567 56.100 0.105 0.000 0.899 10 R CB 1.709 32.082 30.300 0.122 0.000 1.173 10 R HN 1.039 nan 8.270 nan 0.000 0.456 11 Q N 1.347 121.235 119.800 0.147 0.000 2.575 11 Q HA 0.307 4.648 4.340 0.002 0.000 0.290 11 Q C -1.692 174.429 176.000 0.202 0.000 0.963 11 Q CA -1.096 54.810 55.803 0.172 0.000 0.783 11 Q CB 1.888 30.735 28.738 0.183 0.000 1.467 11 Q HN 0.547 nan 8.270 nan 0.000 0.402 12 E N 1.340 121.642 120.200 0.171 0.000 2.151 12 E HA 0.543 4.895 4.350 0.002 0.000 0.275 12 E C -1.548 175.155 176.600 0.173 0.000 0.936 12 E CA -0.658 55.851 56.400 0.182 0.000 0.777 12 E CB 1.216 30.989 29.700 0.122 0.000 1.108 12 E HN 0.557 nan 8.360 nan 0.000 0.401 13 L N 4.896 126.261 121.223 0.238 0.000 2.415 13 L HA 0.382 4.723 4.340 0.002 0.000 0.268 13 L C -0.788 176.188 176.870 0.177 0.000 0.984 13 L CA -0.919 54.014 54.840 0.154 0.000 0.853 13 L CB 1.354 43.434 42.059 0.036 0.000 1.215 13 L HN 0.661 nan 8.230 nan 0.000 0.419 14 N N 3.189 121.956 118.700 0.111 0.000 2.708 14 N HA -0.240 4.501 4.740 0.002 0.000 0.255 14 N C 0.806 176.375 175.510 0.098 0.000 1.046 14 N CA 1.301 54.407 53.050 0.094 0.000 0.715 14 N CB -0.767 37.774 38.487 0.090 0.000 0.895 14 N HN 0.911 nan 8.380 nan 0.000 0.545 15 K N -3.834 116.618 120.400 0.087 0.000 3.571 15 K HA -0.262 4.059 4.320 0.002 0.000 0.275 15 K C -0.468 176.174 176.600 0.071 0.000 1.034 15 K CA 2.307 58.634 56.287 0.066 0.000 1.116 15 K CB -1.785 30.740 32.500 0.042 0.000 1.386 15 K HN 0.422 nan 8.250 nan 0.000 0.466 16 T N 1.310 115.932 114.554 0.114 0.000 2.910 16 T HA 0.577 4.928 4.350 0.002 0.000 0.293 16 T C 0.456 175.243 174.700 0.144 0.000 1.015 16 T CA -0.033 62.116 62.100 0.081 0.000 1.094 16 T CB 1.028 69.957 68.868 0.102 0.000 0.968 16 T HN 0.267 nan 8.240 nan 0.000 0.521 17 I N 1.980 122.556 120.570 0.010 0.000 2.354 17 I HA 0.336 4.507 4.170 0.002 0.000 0.292 17 I C -0.932 175.186 176.117 0.002 0.000 0.989 17 I CA -0.571 60.777 61.300 0.081 0.000 1.188 17 I CB 1.142 39.169 38.000 0.045 0.000 1.342 17 I HN 0.590 nan 8.210 nan 0.000 0.457 18 W N 5.452 126.817 121.300 0.108 0.000 2.417 18 W HA 0.468 5.129 4.660 0.002 0.000 0.315 18 W C -0.316 176.215 176.519 0.020 0.000 1.045 18 W CA -0.410 57.020 57.345 0.141 0.000 1.221 18 W CB 1.108 30.615 29.460 0.078 0.000 1.309 18 W HN 0.326 nan 8.180 nan 0.000 0.453 19 E N 3.335 123.649 120.200 0.189 0.000 2.207 19 E HA 0.404 4.755 4.350 0.002 0.000 0.250 19 E C -0.730 175.883 176.600 0.023 0.000 0.890 19 E CA -0.719 55.744 56.400 0.105 0.000 0.749 19 E CB 1.422 31.233 29.700 0.186 0.000 1.193 19 E HN 0.300 nan 8.360 nan 0.000 0.423 20 V N 0.185 119.986 119.914 -0.189 0.000 2.962 20 V HA 0.656 4.777 4.120 0.002 0.000 0.313 20 V C -2.844 172.736 176.094 -0.857 0.000 1.099 20 V CA -3.199 58.777 62.300 -0.539 0.000 0.971 20 V CB 1.847 33.484 31.823 -0.310 0.000 1.028 20 V HN 0.288 nan 8.190 nan 0.000 0.430 21 P HA 0.111 nan 4.420 nan 0.000 0.268 21 P C 0.705 177.867 177.300 -0.230 0.000 1.208 21 P CA 0.350 62.884 63.100 -0.943 0.000 0.777 21 P CB 0.358 31.533 31.700 -0.875 0.000 0.875 22 E N 2.955 123.090 120.200 -0.108 0.000 2.267 22 E HA -0.284 4.068 4.350 0.002 0.000 0.197 22 E C 1.621 178.159 176.600 -0.103 0.000 0.998 22 E CA 0.927 57.325 56.400 -0.003 0.000 0.830 22 E CB -0.561 29.100 29.700 -0.065 0.000 0.751 22 E HN 0.373 nan 8.360 nan 0.000 0.491 23 R N 0.632 120.969 120.500 -0.271 0.000 2.152 23 R HA -0.127 4.215 4.340 0.002 0.000 0.232 23 R C -0.020 176.003 176.300 -0.461 0.000 1.117 23 R CA 0.916 56.755 56.100 -0.434 0.000 0.981 23 R CB -0.478 29.431 30.300 -0.652 0.000 0.870 23 R HN 0.226 nan 8.270 nan 0.000 0.451 24 Y N 1.690 121.957 120.300 -0.056 0.000 2.367 24 Y HA 0.359 4.910 4.550 0.002 0.000 0.342 24 Y C 0.012 175.998 175.900 0.143 0.000 0.979 24 Y CA -0.932 57.172 58.100 0.007 0.000 1.161 24 Y CB 1.188 39.633 38.460 -0.025 0.000 1.155 24 Y HN 0.043 nan 8.280 nan 0.000 0.503 25 Q N 1.962 121.923 119.800 0.268 0.000 2.433 25 Q HA 0.342 4.683 4.340 0.002 0.000 0.279 25 Q C -0.440 175.688 176.000 0.214 0.000 1.105 25 Q CA -0.991 54.946 55.803 0.223 0.000 0.815 25 Q CB 1.935 30.769 28.738 0.160 0.000 1.403 25 Q HN 0.753 nan 8.270 nan 0.000 0.435 26 N N 0.134 118.917 118.700 0.139 0.000 2.756 26 N HA -0.174 4.567 4.740 0.002 0.000 0.248 26 N C -0.938 174.605 175.510 0.056 0.000 1.062 26 N CA 0.257 53.355 53.050 0.081 0.000 0.696 26 N CB -1.512 37.012 38.487 0.062 0.000 0.946 26 N HN 0.370 nan 8.380 nan 0.000 0.548 27 L N 0.378 121.625 121.223 0.040 0.000 2.513 27 L HA 0.189 4.530 4.340 0.002 0.000 0.272 27 L C 0.907 177.701 176.870 -0.127 0.000 1.187 27 L CA 0.816 55.600 54.840 -0.094 0.000 0.895 27 L CB 0.799 42.741 42.059 -0.194 0.000 1.147 27 L HN 0.290 nan 8.230 nan 0.000 0.483 28 S N 5.136 120.744 115.700 -0.153 0.000 2.733 28 S HA 0.623 5.095 4.470 0.002 0.000 0.294 28 S C -2.646 171.868 174.600 -0.143 0.000 1.149 28 S CA -1.392 56.741 58.200 -0.111 0.000 1.034 28 S CB 1.274 64.443 63.200 -0.052 0.000 1.015 28 S HN 0.266 nan 8.310 nan 0.000 0.486 29 P HA 0.135 nan 4.420 nan 0.000 0.266 29 P C -0.283 176.989 177.300 -0.046 0.000 1.195 29 P CA -0.232 62.809 63.100 -0.098 0.000 0.768 29 P CB 0.616 32.292 31.700 -0.041 0.000 0.838 37 S N -1.272 114.396 115.700 -0.053 0.000 2.593 37 S HA 0.820 5.291 4.470 0.002 0.000 0.297 37 S C -0.354 174.425 174.600 0.298 0.000 1.112 37 S CA -0.715 57.555 58.200 0.117 0.000 1.043 37 S CB 1.955 65.258 63.200 0.172 0.000 1.054 37 S HN 0.847 nan 8.310 nan 0.000 0.516 38 V N 1.066 121.167 119.914 0.311 0.000 2.656 38 V HA 0.520 4.641 4.120 0.002 0.000 0.307 38 V C -0.566 175.575 176.094 0.078 0.000 1.051 38 V CA -0.638 61.804 62.300 0.238 0.000 0.893 38 V CB 1.506 33.387 31.823 0.096 0.000 0.999 38 V HN 1.039 nan 8.190 nan 0.000 0.426 39 C N 3.077 122.314 119.300 -0.106 0.000 2.634 39 C HA 0.873 5.334 4.460 0.002 0.000 0.313 39 C C 0.637 175.532 174.990 -0.158 0.000 1.198 39 C CA -0.682 58.140 59.018 -0.326 0.000 1.605 39 C CB 1.519 28.745 27.740 -0.856 0.000 2.196 39 C HN 1.045 nan 8.230 nan 0.000 0.486 40 A N 2.010 124.763 122.820 -0.112 0.000 2.327 40 A HA 0.856 5.177 4.320 0.002 0.000 0.283 40 A C -0.042 177.522 177.584 -0.033 0.000 1.127 40 A CA 0.136 52.149 52.037 -0.041 0.000 0.810 40 A CB 0.473 19.468 19.000 -0.008 0.000 1.066 40 A HN 1.480 nan 8.150 nan 0.000 0.492 41 A N 0.945 123.787 122.820 0.036 0.000 2.564 41 A HA 0.750 5.072 4.320 0.002 0.000 0.288 41 A C -1.332 176.379 177.584 0.212 0.000 1.164 41 A CA -0.476 51.628 52.037 0.111 0.000 0.712 41 A CB 0.882 19.952 19.000 0.117 0.000 1.303 41 A HN 1.407 nan 8.150 nan 0.000 0.418 42 F N 1.276 121.279 119.950 0.088 0.000 2.411 42 F HA 0.499 5.027 4.527 0.002 0.000 0.352 42 F C -0.325 175.527 175.800 0.088 0.000 1.123 42 F CA -0.870 57.172 58.000 0.070 0.000 1.044 42 F CB 1.287 40.304 39.000 0.028 0.000 1.135 42 F HN 0.507 nan 8.300 nan 0.000 0.461 43 D N 4.338 124.404 120.400 -0.557 0.000 2.422 43 D HA 0.070 4.712 4.640 0.002 0.000 0.227 43 D C 1.298 177.066 176.300 -0.887 0.000 1.190 43 D CA 0.137 53.821 54.000 -0.526 0.000 0.905 43 D CB 1.039 41.685 40.800 -0.256 0.000 1.034 43 D HN 0.714 nan 8.370 nan 0.000 0.507 44 T N 1.055 115.216 114.554 -0.656 0.000 2.929 44 T HA -0.182 4.169 4.350 0.002 0.000 0.271 44 T C 1.671 176.198 174.700 -0.288 0.000 1.085 44 T CA 0.895 62.753 62.100 -0.403 0.000 1.125 44 T CB 0.053 68.850 68.868 -0.119 0.000 0.874 44 T HN 0.349 nan 8.240 nan 0.000 0.494 45 K N 1.295 121.507 120.400 -0.314 0.000 2.103 45 K HA -0.077 4.244 4.320 0.002 0.000 0.204 45 K C 2.301 178.799 176.600 -0.169 0.000 1.052 45 K CA 1.658 57.817 56.287 -0.213 0.000 0.945 45 K CB -0.113 32.255 32.500 -0.219 0.000 0.722 45 K HN 0.612 nan 8.250 nan 0.000 0.443 46 T N -4.614 109.813 114.554 -0.212 0.000 2.990 46 T HA 0.227 4.578 4.350 0.002 0.000 0.250 46 T C 1.246 175.864 174.700 -0.137 0.000 1.041 46 T CA 0.444 62.459 62.100 -0.141 0.000 1.010 46 T CB 0.719 69.517 68.868 -0.118 0.000 1.003 46 T HN 0.306 nan 8.240 nan 0.000 0.499 47 G N 1.482 110.120 108.800 -0.271 0.000 2.159 47 G HA2 -0.194 3.767 3.960 0.002 0.000 0.256 47 G HA3 -0.194 3.767 3.960 0.002 0.000 0.256 47 G C -0.116 174.749 174.900 -0.058 0.000 0.977 47 G CA 0.352 45.360 45.100 -0.153 0.000 0.652 47 G HN 0.638 nan 8.290 nan 0.000 0.531 48 L N -0.459 120.655 121.223 -0.182 0.000 2.334 48 L HA 0.657 4.998 4.340 0.002 0.000 0.270 48 L C 1.028 177.888 176.870 -0.017 0.000 1.018 48 L CA -1.219 53.612 54.840 -0.016 0.000 0.811 48 L CB 1.255 43.316 42.059 0.004 0.000 1.271 48 L HN 0.039 nan 8.230 nan 0.000 0.443 49 R N 0.867 121.440 120.500 0.121 0.000 2.357 49 R HA 0.522 4.863 4.340 0.002 0.000 0.296 49 R C -0.772 175.582 176.300 0.090 0.000 1.052 49 R CA -0.429 55.758 56.100 0.145 0.000 0.988 49 R CB 1.498 31.898 30.300 0.165 0.000 1.025 49 R HN 0.486 nan 8.270 nan 0.000 0.469 50 V N -1.011 118.953 119.914 0.083 0.000 3.001 50 V HA 0.870 4.991 4.120 0.002 0.000 0.314 50 V C -0.534 175.584 176.094 0.040 0.000 1.099 50 V CA -1.226 61.108 62.300 0.056 0.000 0.989 50 V CB 1.983 33.843 31.823 0.063 0.000 1.040 50 V HN 0.812 nan 8.190 nan 0.000 0.434 51 A N 2.609 125.445 122.820 0.027 0.000 2.276 51 A HA 0.824 5.146 4.320 0.002 0.000 0.316 51 A C -0.520 177.065 177.584 0.001 0.000 1.229 51 A CA -0.593 51.453 52.037 0.015 0.000 0.851 51 A CB 1.043 20.059 19.000 0.026 0.000 1.165 51 A HN 1.347 nan 8.150 nan 0.000 0.513 52 V N 3.242 123.163 119.914 0.013 0.000 2.409 52 V HA 0.395 4.517 4.120 0.002 0.000 0.291 52 V C 0.118 176.350 176.094 0.230 0.000 1.020 52 V CA -0.684 61.661 62.300 0.075 0.000 0.848 52 V CB 1.484 33.363 31.823 0.093 0.000 0.990 52 V HN 0.890 nan 8.190 nan 0.000 0.430 53 K N 4.181 124.664 120.400 0.139 0.000 2.265 53 K HA 0.437 4.758 4.320 0.002 0.000 0.267 53 K C -0.444 176.105 176.600 -0.085 0.000 0.994 53 K CA -0.682 55.657 56.287 0.087 0.000 0.860 53 K CB 1.164 33.638 32.500 -0.043 0.000 1.099 53 K HN 0.644 nan 8.250 nan 0.000 0.448 54 K N 5.756 125.993 120.400 -0.272 0.000 2.248 54 K HA 0.223 4.545 4.320 0.002 0.000 0.281 54 K C -0.535 175.735 176.600 -0.551 0.000 1.054 54 K CA -0.503 55.296 56.287 -0.812 0.000 0.903 54 K CB 0.645 32.331 32.500 -1.357 0.000 1.077 54 K HN 0.590 nan 8.250 nan 0.000 0.474 55 L N 3.979 124.876 121.223 -0.544 0.000 2.360 55 L HA 0.084 4.425 4.340 0.002 0.000 0.276 55 L C 0.211 176.841 176.870 -0.400 0.000 1.121 55 L CA -0.238 54.362 54.840 -0.400 0.000 0.845 55 L CB 1.109 42.942 42.059 -0.377 0.000 1.143 55 L HN 0.719 nan 8.230 nan 0.000 0.452 56 S N 4.739 120.270 115.700 -0.283 0.000 2.465 56 S HA 0.353 4.824 4.470 0.002 0.000 0.279 56 S C 0.271 174.763 174.600 -0.179 0.000 1.201 56 S CA -0.916 57.147 58.200 -0.228 0.000 1.053 56 S CB 1.162 64.273 63.200 -0.148 0.000 0.953 56 S HN 0.648 nan 8.310 nan 0.000 0.488 57 R N 0.591 120.949 120.500 -0.236 0.000 3.264 57 R HA -0.097 4.245 4.340 0.002 0.000 0.251 57 R C -2.112 174.012 176.300 -0.293 0.000 0.971 57 R CA 0.616 56.557 56.100 -0.265 0.000 0.658 57 R CB -2.640 27.469 30.300 -0.317 0.000 1.095 57 R HN 0.621 nan 8.270 nan 0.000 0.443 58 P HA -0.154 nan 4.420 nan 0.000 0.219 58 P C 0.619 177.416 177.300 -0.839 0.000 1.146 58 P CA 1.347 63.985 63.100 -0.770 0.000 0.808 58 P CB -0.010 30.891 31.700 -1.331 0.000 0.779 59 F N -0.970 118.913 119.950 -0.111 0.000 2.850 59 F HA 0.357 4.885 4.527 0.002 0.000 0.329 59 F C 2.219 177.957 175.800 -0.104 0.000 1.182 59 F CA -0.537 57.416 58.000 -0.079 0.000 1.270 59 F CB -0.189 38.747 39.000 -0.107 0.000 0.979 59 F HN -0.172 nan 8.300 nan 0.000 0.506 60 Q N 1.265 120.987 119.800 -0.130 0.000 2.170 60 Q HA -0.095 4.247 4.340 0.002 0.000 0.203 60 Q C 0.513 176.449 176.000 -0.107 0.000 0.976 60 Q CA 1.383 57.050 55.803 -0.226 0.000 0.858 60 Q CB 0.343 28.719 28.738 -0.603 0.000 0.907 60 Q HN 0.526 nan 8.270 nan 0.000 0.433 61 S N -2.686 113.006 115.700 -0.012 0.000 2.661 61 S HA 0.250 4.721 4.470 0.002 0.000 0.268 61 S C 0.661 175.337 174.600 0.126 0.000 1.162 61 S CA -0.875 57.357 58.200 0.054 0.000 0.817 61 S CB 0.071 63.294 63.200 0.038 0.000 1.141 61 S HN 0.057 nan 8.310 nan 0.000 0.477 62 I N 1.040 121.687 120.570 0.129 0.000 2.163 62 I HA -0.130 4.042 4.170 0.002 0.000 0.243 62 I C 2.279 178.437 176.117 0.069 0.000 1.085 62 I CA 1.336 62.745 61.300 0.181 0.000 1.347 62 I CB -1.197 36.919 38.000 0.194 0.000 1.044 62 I HN 0.608 nan 8.210 nan 0.000 0.408 63 I N 0.271 120.867 120.570 0.044 0.000 2.163 63 I HA -0.316 3.855 4.170 0.002 0.000 0.243 63 I C 2.591 178.666 176.117 -0.069 0.000 1.085 63 I CA 1.726 63.010 61.300 -0.027 0.000 1.347 63 I CB -1.326 36.673 38.000 -0.000 0.000 1.044 63 I HN 0.273 nan 8.210 nan 0.000 0.408 64 H N 0.584 119.595 119.070 -0.097 0.000 2.353 64 H HA -0.136 4.421 4.556 0.002 0.000 0.298 64 H C 2.220 177.457 175.328 -0.152 0.000 1.103 64 H CA 2.125 58.095 56.048 -0.131 0.000 1.293 64 H CB 0.005 29.694 29.762 -0.122 0.000 1.372 64 H HN 0.379 nan 8.280 nan 0.000 0.501 65 A N 0.465 123.319 122.820 0.057 0.000 1.873 65 A HA -0.169 4.153 4.320 0.002 0.000 0.215 65 A C 2.174 179.647 177.584 -0.184 0.000 1.186 65 A CA 1.646 53.764 52.037 0.135 0.000 0.616 65 A CB -0.454 18.780 19.000 0.390 0.000 0.823 65 A HN 0.387 nan 8.150 nan 0.000 0.442 66 K N -0.598 119.366 120.400 -0.726 0.000 2.097 66 K HA -0.171 4.151 4.320 0.002 0.000 0.206 66 K C 2.272 178.607 176.600 -0.443 0.000 1.049 66 K CA 1.613 57.194 56.287 -1.176 0.000 0.933 66 K CB -0.136 31.660 32.500 -1.173 0.000 0.717 66 K HN 0.390 nan 8.250 nan 0.000 0.442 67 R N -0.255 120.072 120.500 -0.288 0.000 2.073 67 R HA -0.057 4.284 4.340 0.002 0.000 0.229 67 R C 1.973 178.166 176.300 -0.178 0.000 1.120 67 R CA 1.934 57.911 56.100 -0.206 0.000 0.967 67 R CB -0.239 29.908 30.300 -0.255 0.000 0.862 67 R HN 0.180 nan 8.270 nan 0.000 0.436 68 T N -0.050 114.401 114.554 -0.171 0.000 2.652 68 T HA -0.227 4.124 4.350 0.002 0.000 0.267 68 T C 1.343 176.028 174.700 -0.026 0.000 1.039 68 T CA 1.705 63.722 62.100 -0.137 0.000 1.153 68 T CB -0.546 68.199 68.868 -0.205 0.000 0.863 68 T HN 0.336 nan 8.240 nan 0.000 0.428 69 Y N 2.265 122.508 120.300 -0.094 0.000 2.128 69 Y HA -0.158 4.393 4.550 0.002 0.000 0.284 69 Y C 2.699 178.480 175.900 -0.199 0.000 1.154 69 Y CA 1.630 59.678 58.100 -0.087 0.000 1.149 69 Y CB -0.326 38.101 38.460 -0.055 0.000 0.976 69 Y HN 0.002 nan 8.280 nan 0.000 0.505 70 R N 0.461 120.840 120.500 -0.202 0.000 2.080 70 R HA -0.255 4.087 4.340 0.002 0.000 0.236 70 R C 2.374 178.605 176.300 -0.116 0.000 1.137 70 R CA 2.146 58.183 56.100 -0.104 0.000 0.943 70 R CB -0.540 29.832 30.300 0.121 0.000 0.846 70 R HN 0.577 nan 8.270 nan 0.000 0.431 71 E N 0.028 120.142 120.200 -0.143 0.000 2.051 71 E HA -0.222 4.129 4.350 0.002 0.000 0.192 71 E C 2.007 178.503 176.600 -0.173 0.000 0.991 71 E CA 1.257 57.551 56.400 -0.176 0.000 0.799 71 E CB -0.109 29.474 29.700 -0.194 0.000 0.748 71 E HN 0.282 nan 8.360 nan 0.000 0.449 72 L N 1.317 122.441 121.223 -0.165 0.000 2.046 72 L HA -0.152 4.189 4.340 0.002 0.000 0.208 72 L C 2.258 179.047 176.870 -0.137 0.000 1.077 72 L CA 1.679 56.435 54.840 -0.140 0.000 0.747 72 L CB -0.499 41.506 42.059 -0.090 0.000 0.896 72 L HN 0.063 nan 8.230 nan 0.000 0.432 73 R N -0.575 119.776 120.500 -0.248 0.000 2.081 73 R HA -0.099 4.242 4.340 0.002 0.000 0.235 73 R C 2.311 178.653 176.300 0.070 0.000 1.131 73 R CA 1.465 57.480 56.100 -0.142 0.000 0.960 73 R CB -0.983 29.102 30.300 -0.358 0.000 0.856 73 R HN 0.401 nan 8.270 nan 0.000 0.436 74 L N 0.611 121.837 121.223 0.005 0.000 1.970 74 L HA -0.213 4.128 4.340 0.002 0.000 0.212 74 L C 2.524 179.376 176.870 -0.029 0.000 1.071 74 L CA 1.429 56.212 54.840 -0.094 0.000 0.751 74 L CB -0.545 41.435 42.059 -0.133 0.000 0.889 74 L HN 0.127 nan 8.230 nan 0.000 0.432 75 L N -0.680 120.506 121.223 -0.062 0.000 2.131 75 L HA -0.231 4.110 4.340 0.002 0.000 0.210 75 L C 2.550 179.470 176.870 0.083 0.000 1.092 75 L CA 1.256 56.086 54.840 -0.018 0.000 0.759 75 L CB -0.455 41.553 42.059 -0.084 0.000 0.903 75 L HN 0.225 nan 8.230 nan 0.000 0.435 76 K N -1.328 119.137 120.400 0.108 0.000 2.148 76 K HA -0.170 4.151 4.320 0.002 0.000 0.204 76 K C 2.104 178.833 176.600 0.216 0.000 1.050 76 K CA 0.819 57.228 56.287 0.203 0.000 0.942 76 K CB -0.145 32.480 32.500 0.210 0.000 0.724 76 K HN 0.372 nan 8.250 nan 0.000 0.446 77 H N -0.180 118.952 119.070 0.103 0.000 2.482 77 H HA 0.098 4.655 4.556 0.002 0.000 0.286 77 H C 0.105 175.530 175.328 0.161 0.000 1.017 77 H CA 0.370 56.484 56.048 0.109 0.000 1.322 77 H CB 0.443 30.211 29.762 0.009 0.000 1.426 77 H HN -0.012 nan 8.280 nan 0.000 0.546 78 M N 2.260 121.996 119.600 0.226 0.000 2.193 78 M HA 0.123 4.604 4.480 0.002 0.000 0.342 78 M C -0.441 175.962 176.300 0.172 0.000 1.413 78 M CA 0.571 56.057 55.300 0.311 0.000 1.191 78 M CB 0.439 33.252 32.600 0.356 0.000 1.633 78 M HN 0.029 nan 8.290 nan 0.000 0.458 79 K N 2.902 123.369 120.400 0.111 0.000 2.753 79 K HA 0.363 4.684 4.320 0.002 0.000 0.185 79 K C -1.067 175.395 176.600 -0.231 0.000 1.071 79 K CA -0.343 55.936 56.287 -0.013 0.000 0.999 79 K CB 0.929 33.441 32.500 0.020 0.000 1.244 79 K HN 0.581 nan 8.250 nan 0.000 0.594 80 H N -0.478 118.326 119.070 -0.444 0.000 2.894 80 H HA 0.162 4.720 4.556 0.002 0.000 0.367 80 H C 0.403 175.543 175.328 -0.314 0.000 1.144 80 H CA -0.489 55.196 56.048 -0.605 0.000 1.180 80 H CB 1.642 30.670 29.762 -1.224 0.000 1.758 80 H HN 0.277 nan 8.280 nan 0.000 0.541 81 E N 1.932 121.703 120.200 -0.715 0.000 2.130 81 E HA -0.192 4.159 4.350 0.002 0.000 0.196 81 E C 0.204 176.667 176.600 -0.228 0.000 0.998 81 E CA 1.630 57.779 56.400 -0.419 0.000 0.806 81 E CB 0.083 29.530 29.700 -0.422 0.000 0.738 81 E HN 0.609 nan 8.360 nan 0.000 0.459 82 N N -0.594 118.053 118.700 -0.088 0.000 2.251 82 N HA 0.086 4.827 4.740 0.002 0.000 0.217 82 N C -1.277 174.275 175.510 0.070 0.000 1.124 82 N CA -0.252 52.814 53.050 0.027 0.000 0.843 82 N CB 1.286 39.788 38.487 0.026 0.000 1.024 82 N HN -0.155 nan 8.380 nan 0.000 0.501 83 V N 1.098 121.068 119.914 0.094 0.000 2.735 83 V HA 0.330 4.452 4.120 0.002 0.000 0.310 83 V C -0.141 176.035 176.094 0.136 0.000 1.061 83 V CA -1.022 61.346 62.300 0.114 0.000 0.913 83 V CB 2.344 34.231 31.823 0.106 0.000 1.005 83 V HN 0.087 nan 8.190 nan 0.000 0.428 84 I N 3.594 124.285 120.570 0.203 0.000 2.517 84 I HA 0.385 4.556 4.170 0.002 0.000 0.285 84 I C 0.924 177.132 176.117 0.153 0.000 1.106 84 I CA 0.983 62.375 61.300 0.153 0.000 1.402 84 I CB 0.469 38.538 38.000 0.114 0.000 1.399 84 I HN 0.827 nan 8.210 nan 0.000 0.535 85 G N 6.620 115.502 108.800 0.137 0.000 3.140 85 G HA2 0.686 4.647 3.960 0.002 0.000 0.271 85 G HA3 0.686 4.647 3.960 0.002 0.000 0.271 85 G C -1.005 173.965 174.900 0.116 0.000 1.370 85 G CA -0.774 44.405 45.100 0.132 0.000 1.014 85 G HN 0.420 nan 8.290 nan 0.000 0.541 86 L N 1.260 122.565 121.223 0.137 0.000 2.272 86 L HA 0.322 4.664 4.340 0.002 0.000 0.289 86 L C 1.196 178.188 176.870 0.204 0.000 1.032 86 L CA -0.577 54.325 54.840 0.102 0.000 0.810 86 L CB 1.697 43.776 42.059 0.035 0.000 1.205 86 L HN 0.434 nan 8.230 nan 0.000 0.422 87 L N 1.580 122.859 121.223 0.093 0.000 2.131 87 L HA 0.059 4.400 4.340 0.002 0.000 0.206 87 L C 0.188 177.218 176.870 0.267 0.000 1.087 87 L CA 1.142 56.054 54.840 0.121 0.000 0.767 87 L CB -0.006 42.038 42.059 -0.026 0.000 0.917 87 L HN 0.671 nan 8.230 nan 0.000 0.441 88 D N -1.905 118.526 120.400 0.051 0.000 2.654 88 D HA 0.407 5.048 4.640 0.002 0.000 0.231 88 D C -1.391 174.649 176.300 -0.435 0.000 1.239 88 D CA -0.203 53.769 54.000 -0.047 0.000 0.790 88 D CB 2.436 43.407 40.800 0.286 0.000 1.480 88 D HN -0.275 nan 8.370 nan 0.000 0.442 89 V N 2.341 121.887 119.914 -0.613 0.000 2.638 89 V HA 0.833 4.954 4.120 0.002 0.000 0.306 89 V C -0.592 175.501 176.094 -0.003 0.000 1.052 89 V CA -0.847 61.218 62.300 -0.393 0.000 0.885 89 V CB 1.192 32.716 31.823 -0.498 0.000 0.999 89 V HN 0.528 nan 8.190 nan 0.000 0.424 90 F N 0.658 120.636 119.950 0.048 0.000 2.645 90 F HA 0.907 5.435 4.527 0.002 0.000 0.310 90 F C -0.664 175.324 175.800 0.313 0.000 1.102 90 F CA -0.844 57.261 58.000 0.174 0.000 0.952 90 F CB 2.024 41.141 39.000 0.195 0.000 1.326 90 F HN 0.487 nan 8.300 nan 0.000 0.456 91 T N 1.564 116.482 114.554 0.606 0.000 2.912 91 T HA 0.496 4.848 4.350 0.002 0.000 0.299 91 T C -2.266 172.690 174.700 0.426 0.000 1.052 91 T CA -1.901 60.544 62.100 0.576 0.000 0.996 91 T CB 1.933 71.132 68.868 0.551 0.000 1.070 91 T HN 0.567 nan 8.240 nan 0.000 0.465 92 P HA 0.156 nan 4.420 nan 0.000 0.226 92 P C 0.475 177.637 177.300 -0.230 0.000 1.153 92 P CA 0.121 62.911 63.100 -0.518 0.000 0.777 92 P CB -0.252 31.224 31.700 -0.373 0.000 0.794 93 A N 1.034 123.898 122.820 0.073 0.000 2.567 93 A HA -0.028 4.294 4.320 0.002 0.000 0.240 93 A C 1.323 178.964 177.584 0.094 0.000 1.053 93 A CA 0.151 52.263 52.037 0.125 0.000 0.755 93 A CB -0.451 18.739 19.000 0.318 0.000 0.978 93 A HN 0.067 nan 8.150 nan 0.000 0.507 94 R N 0.561 121.089 120.500 0.047 0.000 2.362 94 R HA 0.146 4.487 4.340 0.002 0.000 0.227 94 R C 0.025 176.368 176.300 0.072 0.000 0.905 94 R CA 0.847 56.978 56.100 0.052 0.000 1.067 94 R CB 0.041 30.349 30.300 0.012 0.000 1.078 94 R HN 0.951 nan 8.270 nan 0.000 0.516 95 S N -2.058 113.665 115.700 0.038 0.000 2.615 95 S HA 0.093 4.564 4.470 0.002 0.000 0.269 95 S C 0.219 174.616 174.600 -0.340 0.000 1.161 95 S CA -0.940 57.223 58.200 -0.062 0.000 0.817 95 S CB 0.899 64.067 63.200 -0.053 0.000 1.131 95 S HN -0.005 nan 8.310 nan 0.000 0.467 96 L N 1.624 122.467 121.223 -0.633 0.000 2.083 96 L HA -0.013 4.328 4.340 0.002 0.000 0.209 96 L C 2.620 179.306 176.870 -0.307 0.000 1.083 96 L CA 2.573 56.918 54.840 -0.824 0.000 0.752 96 L CB -1.096 40.598 42.059 -0.608 0.000 0.899 96 L HN 0.914 nan 8.230 nan 0.000 0.433 97 E N -0.653 119.433 120.200 -0.189 0.000 2.152 97 E HA -0.281 4.070 4.350 0.002 0.000 0.192 97 E C 1.900 178.463 176.600 -0.062 0.000 0.983 97 E CA 1.398 57.733 56.400 -0.108 0.000 0.818 97 E CB -0.689 28.962 29.700 -0.082 0.000 0.758 97 E HN 0.752 nan 8.360 nan 0.000 0.467 98 E N 0.517 120.693 120.200 -0.040 0.000 2.208 98 E HA -0.060 4.291 4.350 0.002 0.000 0.193 98 E C 0.049 176.698 176.600 0.081 0.000 0.988 98 E CA -0.287 56.119 56.400 0.010 0.000 0.828 98 E CB -0.142 29.567 29.700 0.014 0.000 0.763 98 E HN 0.225 nan 8.360 nan 0.000 0.478 99 F N 1.968 121.854 119.950 -0.107 0.000 2.506 99 F HA -0.105 4.423 4.527 0.002 0.000 0.387 99 F C 0.593 176.444 175.800 0.086 0.000 1.053 99 F CA 0.158 58.147 58.000 -0.018 0.000 1.083 99 F CB 0.196 39.106 39.000 -0.149 0.000 1.010 99 F HN -0.060 nan 8.300 nan 0.000 0.551 100 N N 3.429 122.107 118.700 -0.036 0.000 2.217 100 N HA 0.127 4.869 4.740 0.002 0.000 0.239 100 N C -1.934 173.493 175.510 -0.140 0.000 1.330 100 N CA -0.208 52.803 53.050 -0.064 0.000 0.838 100 N CB 0.352 38.833 38.487 -0.009 0.000 1.287 100 N HN 0.464 nan 8.380 nan 0.000 0.498 101 D N -0.072 120.253 120.400 -0.125 0.000 2.977 101 D HA 0.313 4.954 4.640 0.002 0.000 0.220 101 D C -1.128 175.184 176.300 0.021 0.000 1.267 101 D CA -0.229 53.694 54.000 -0.128 0.000 0.884 101 D CB 2.751 43.551 40.800 -0.000 0.000 1.667 101 D HN -0.209 nan 8.370 nan 0.000 0.536 102 V N 2.645 122.438 119.914 -0.202 0.000 2.540 102 V HA 0.441 4.562 4.120 0.002 0.000 0.302 102 V C -1.073 174.782 176.094 -0.398 0.000 1.035 102 V CA -0.645 61.598 62.300 -0.095 0.000 0.873 102 V CB 1.313 33.097 31.823 -0.065 0.000 0.992 102 V HN 0.400 nan 8.190 nan 0.000 0.428 103 Y N 4.677 124.722 120.300 -0.424 0.000 2.350 103 Y HA 0.713 5.265 4.550 0.002 0.000 0.338 103 Y C -0.185 175.314 175.900 -0.668 0.000 0.961 103 Y CA -0.740 56.965 58.100 -0.659 0.000 1.100 103 Y CB 1.821 39.562 38.460 -1.199 0.000 1.179 103 Y HN 0.434 nan 8.280 nan 0.000 0.454 104 L N 4.651 125.701 121.223 -0.287 0.000 2.341 104 L HA 0.786 5.127 4.340 0.002 0.000 0.278 104 L C -0.650 176.120 176.870 -0.167 0.000 1.005 104 L CA -1.127 53.566 54.840 -0.244 0.000 0.818 104 L CB 1.810 43.753 42.059 -0.193 0.000 1.259 104 L HN 0.440 nan 8.230 nan 0.000 0.418 105 V N 1.637 121.459 119.914 -0.154 0.000 2.680 105 V HA 0.832 4.953 4.120 0.002 0.000 0.309 105 V C -0.617 175.446 176.094 -0.051 0.000 1.052 105 V CA 0.174 62.419 62.300 -0.092 0.000 0.908 105 V CB 2.186 33.934 31.823 -0.125 0.000 1.001 105 V HN 0.860 nan 8.190 nan 0.000 0.431 106 T N 2.842 117.380 114.554 -0.025 0.000 2.816 106 T HA 0.518 4.869 4.350 0.002 0.000 0.299 106 T C -1.113 173.594 174.700 0.012 0.000 1.230 106 T CA -0.498 61.605 62.100 0.004 0.000 1.007 106 T CB 1.068 69.967 68.868 0.051 0.000 1.289 106 T HN 0.956 nan 8.240 nan 0.000 0.508 107 H N 1.408 120.502 119.070 0.041 0.000 3.070 107 H HA 0.293 4.851 4.556 0.002 0.000 0.313 107 H C 0.301 175.649 175.328 0.033 0.000 0.997 107 H CA 0.091 56.162 56.048 0.038 0.000 1.438 107 H CB 0.134 29.914 29.762 0.031 0.000 1.455 107 H HN 0.380 nan 8.280 nan 0.000 0.575 108 L N 3.492 124.801 121.223 0.143 0.000 2.367 108 L HA 0.001 4.343 4.340 0.002 0.000 0.275 108 L C 0.542 177.469 176.870 0.095 0.000 1.129 108 L CA -0.402 54.497 54.840 0.098 0.000 0.839 108 L CB 0.413 42.519 42.059 0.078 0.000 1.133 108 L HN 0.734 nan 8.230 nan 0.000 0.453 109 M N 2.975 122.615 119.600 0.067 0.000 2.557 109 M HA 0.285 4.766 4.480 0.002 0.000 0.262 109 M C 1.421 177.745 176.300 0.040 0.000 1.168 109 M CA 1.129 56.457 55.300 0.048 0.000 1.194 109 M CB -0.648 31.970 32.600 0.030 0.000 1.311 109 M HN 0.900 nan 8.290 nan 0.000 0.489 110 G N 0.167 108.988 108.800 0.035 0.000 2.255 110 G HA2 0.060 4.022 3.960 0.002 0.000 0.196 110 G HA3 0.060 4.022 3.960 0.002 0.000 0.196 110 G C 0.157 175.070 174.900 0.021 0.000 0.998 110 G CA 0.202 45.320 45.100 0.030 0.000 0.656 110 G HN 0.864 nan 8.290 nan 0.000 0.490 111 A N -0.476 122.355 122.820 0.018 0.000 2.581 111 A HA 0.744 5.066 4.320 0.002 0.000 0.290 111 A C -1.089 176.500 177.584 0.007 0.000 1.119 111 A CA 0.413 52.457 52.037 0.012 0.000 0.670 111 A CB 0.850 19.857 19.000 0.012 0.000 1.280 111 A HN 1.052 nan 8.150 nan 0.000 0.425 112 D N -0.933 119.469 120.400 0.003 0.000 2.525 112 D HA 0.481 5.122 4.640 0.002 0.000 0.249 112 D C 0.705 176.999 176.300 -0.010 0.000 1.072 112 D CA -0.726 53.270 54.000 -0.006 0.000 1.067 112 D CB 0.655 41.449 40.800 -0.009 0.000 1.282 112 D HN 0.327 nan 8.370 nan 0.000 0.587 113 L N -0.288 120.921 121.223 -0.023 0.000 2.141 113 L HA -0.103 4.238 4.340 0.002 0.000 0.209 113 L C 1.660 178.528 176.870 -0.004 0.000 1.094 113 L CA 1.102 55.929 54.840 -0.021 0.000 0.763 113 L CB -0.382 41.651 42.059 -0.044 0.000 0.908 113 L HN 0.479 nan 8.230 nan 0.000 0.437 114 N N 0.654 119.353 118.700 -0.003 0.000 2.223 114 N HA -0.212 4.529 4.740 0.002 0.000 0.185 114 N C 1.405 176.933 175.510 0.029 0.000 1.016 114 N CA 1.635 54.700 53.050 0.025 0.000 0.863 114 N CB -0.179 38.325 38.487 0.029 0.000 0.983 114 N HN 0.347 nan 8.380 nan 0.000 0.429 115 N N -0.693 118.017 118.700 0.017 0.000 2.223 115 N HA -0.054 4.687 4.740 0.002 0.000 0.185 115 N C 1.170 176.689 175.510 0.015 0.000 1.016 115 N CA 0.830 53.891 53.050 0.017 0.000 0.863 115 N CB 0.136 38.630 38.487 0.012 0.000 0.983 115 N HN 0.220 nan 8.380 nan 0.000 0.429 116 I N 0.133 120.710 120.570 0.011 0.000 2.272 116 I HA -0.106 4.065 4.170 0.002 0.000 0.235 116 I C 2.211 178.336 176.117 0.013 0.000 1.071 116 I CA 0.758 62.062 61.300 0.007 0.000 1.374 116 I CB -1.316 36.684 38.000 0.001 0.000 1.121 116 I HN -0.077 nan 8.210 nan 0.000 0.420 117 V N 1.114 121.041 119.914 0.023 0.000 2.280 117 V HA -0.282 3.839 4.120 0.002 0.000 0.258 117 V C 1.343 177.457 176.094 0.034 0.000 1.081 117 V CA 1.596 63.916 62.300 0.035 0.000 1.070 117 V CB -0.952 30.902 31.823 0.052 0.000 0.666 117 V HN 0.313 nan 8.190 nan 0.000 0.450 118 K N -0.819 119.602 120.400 0.036 0.000 2.416 118 K HA 0.167 4.488 4.320 0.002 0.000 0.283 118 K C 0.541 177.156 176.600 0.026 0.000 1.037 118 K CA 0.672 56.981 56.287 0.037 0.000 0.995 118 K CB -0.273 32.253 32.500 0.043 0.000 0.938 118 K HN 0.549 nan 8.250 nan 0.000 0.475 119 C N 1.237 120.551 119.300 0.024 0.000 4.497 119 C HA -0.172 4.289 4.460 0.002 0.000 0.268 119 C C -0.010 174.989 174.990 0.015 0.000 1.343 119 C CA 0.813 59.842 59.018 0.018 0.000 1.742 119 C CB -2.976 24.774 27.740 0.016 0.000 1.450 119 C HN 0.856 nan 8.230 nan 0.000 0.733 120 Q N 0.153 119.963 119.800 0.016 0.000 2.323 120 Q HA 0.716 5.057 4.340 0.002 0.000 0.271 120 Q C -0.910 175.102 176.000 0.019 0.000 1.048 120 Q CA -0.325 55.485 55.803 0.012 0.000 0.792 120 Q CB 1.065 29.806 28.738 0.004 0.000 1.280 120 Q HN 0.215 nan 8.270 nan 0.000 0.441 121 K N 3.318 123.731 120.400 0.022 0.000 2.265 121 K HA 0.500 4.821 4.320 0.002 0.000 0.267 121 K C -1.581 175.050 176.600 0.052 0.000 0.994 121 K CA -0.471 55.840 56.287 0.039 0.000 0.860 121 K CB 0.693 33.217 32.500 0.040 0.000 1.099 121 K HN 0.635 nan 8.250 nan 0.000 0.448 122 L N 3.103 124.374 121.223 0.079 0.000 2.289 122 L HA 0.447 4.788 4.340 0.002 0.000 0.285 122 L C 0.799 177.800 176.870 0.218 0.000 1.049 122 L CA -0.571 54.352 54.840 0.140 0.000 0.804 122 L CB 1.121 43.261 42.059 0.134 0.000 1.195 122 L HN 0.762 nan 8.230 nan 0.000 0.428 123 T N -2.534 112.252 114.554 0.386 0.000 2.766 123 T HA 0.085 4.436 4.350 0.002 0.000 0.295 123 T C 0.830 175.623 174.700 0.156 0.000 1.024 123 T CA -0.214 62.020 62.100 0.223 0.000 1.018 123 T CB 0.658 69.605 68.868 0.131 0.000 1.002 123 T HN 0.717 nan 8.240 nan 0.000 0.532 124 D N -0.106 120.350 120.400 0.093 0.000 2.178 124 D HA -0.107 4.534 4.640 0.002 0.000 0.201 124 D C 1.359 177.699 176.300 0.066 0.000 0.980 124 D CA 1.151 55.222 54.000 0.118 0.000 0.842 124 D CB -0.116 40.755 40.800 0.118 0.000 0.948 124 D HN 0.584 nan 8.370 nan 0.000 0.472 125 D N -1.186 119.186 120.400 -0.047 0.000 2.183 125 D HA -0.097 4.544 4.640 0.002 0.000 0.203 125 D C 1.644 177.941 176.300 -0.006 0.000 0.969 125 D CA 0.884 54.840 54.000 -0.073 0.000 0.842 125 D CB -0.373 40.308 40.800 -0.199 0.000 0.957 125 D HN 0.529 nan 8.370 nan 0.000 0.484 126 H N -0.222 118.937 119.070 0.148 0.000 2.363 126 H HA 0.003 4.560 4.556 0.002 0.000 0.301 126 H C 2.235 177.667 175.328 0.173 0.000 1.074 126 H CA 0.686 56.839 56.048 0.175 0.000 1.354 126 H CB 0.076 29.916 29.762 0.131 0.000 1.397 126 H HN -0.078 nan 8.280 nan 0.000 0.516 127 V N 1.063 121.136 119.914 0.264 0.000 2.343 127 V HA -0.296 3.825 4.120 0.002 0.000 0.247 127 V C 2.168 178.424 176.094 0.269 0.000 1.051 127 V CA 1.864 64.310 62.300 0.243 0.000 1.036 127 V CB -0.550 31.425 31.823 0.254 0.000 0.654 127 V HN 0.462 nan 8.190 nan 0.000 0.451 128 Q N -1.063 118.849 119.800 0.187 0.000 2.045 128 Q HA -0.254 4.087 4.340 0.002 0.000 0.206 128 Q C 2.194 178.272 176.000 0.130 0.000 0.991 128 Q CA 2.331 58.209 55.803 0.124 0.000 0.851 128 Q CB -0.359 28.363 28.738 -0.027 0.000 0.911 128 Q HN 0.619 nan 8.270 nan 0.000 0.418 129 F N 0.927 120.722 119.950 -0.258 0.000 2.069 129 F HA -0.229 4.299 4.527 0.002 0.000 0.298 129 F C 1.765 177.445 175.800 -0.200 0.000 1.113 129 F CA 1.082 58.744 58.000 -0.564 0.000 1.214 129 F CB -0.361 38.462 39.000 -0.295 0.000 0.978 129 F HN 0.025 nan 8.300 nan 0.000 0.474 130 L N 0.235 121.391 121.223 -0.112 0.000 1.994 130 L HA -0.221 4.120 4.340 0.002 0.000 0.208 130 L C 2.478 179.263 176.870 -0.141 0.000 1.071 130 L CA 1.416 56.145 54.840 -0.185 0.000 0.745 130 L CB -1.474 40.568 42.059 -0.029 0.000 0.892 130 L HN 0.135 nan 8.230 nan 0.000 0.431 131 I N -1.814 118.770 120.570 0.024 0.000 2.353 131 I HA -0.290 3.881 4.170 0.002 0.000 0.248 131 I C 2.499 178.514 176.117 -0.170 0.000 1.119 131 I CA 0.981 62.310 61.300 0.048 0.000 1.417 131 I CB -1.336 36.842 38.000 0.297 0.000 1.078 131 I HN 0.270 nan 8.210 nan 0.000 0.421 132 Y N 2.369 122.415 120.300 -0.423 0.000 2.114 132 Y HA -0.318 4.233 4.550 0.002 0.000 0.282 132 Y C 2.725 178.336 175.900 -0.482 0.000 1.165 132 Y CA 2.071 59.671 58.100 -0.834 0.000 1.148 132 Y CB -0.391 37.680 38.460 -0.648 0.000 0.972 132 Y HN 0.244 nan 8.280 nan 0.000 0.504 133 Q N -0.216 119.312 119.800 -0.454 0.000 2.079 133 Q HA -0.156 4.185 4.340 0.002 0.000 0.200 133 Q C 2.346 178.134 176.000 -0.354 0.000 0.974 133 Q CA 1.991 57.538 55.803 -0.426 0.000 0.840 133 Q CB -0.190 28.294 28.738 -0.424 0.000 0.898 133 Q HN 0.578 nan 8.270 nan 0.000 0.430 134 I N 0.517 120.905 120.570 -0.303 0.000 2.179 134 I HA -0.307 3.864 4.170 0.002 0.000 0.242 134 I C 2.113 178.060 176.117 -0.283 0.000 1.088 134 I CA 1.187 62.340 61.300 -0.246 0.000 1.357 134 I CB -0.274 37.617 38.000 -0.182 0.000 1.051 134 I HN 0.191 nan 8.210 nan 0.000 0.409 135 L N 0.079 121.104 121.223 -0.329 0.000 2.093 135 L HA -0.163 4.178 4.340 0.002 0.000 0.208 135 L C 2.764 179.420 176.870 -0.358 0.000 1.085 135 L CA 1.132 55.783 54.840 -0.316 0.000 0.755 135 L CB -0.562 41.303 42.059 -0.323 0.000 0.904 135 L HN 0.189 nan 8.230 nan 0.000 0.435 136 R N 0.337 120.548 120.500 -0.481 0.000 2.081 136 R HA -0.138 4.203 4.340 0.002 0.000 0.235 136 R C 2.267 178.395 176.300 -0.286 0.000 1.131 136 R CA 1.488 57.359 56.100 -0.382 0.000 0.960 136 R CB -0.449 29.554 30.300 -0.495 0.000 0.856 136 R HN 0.388 nan 8.270 nan 0.000 0.436 137 G N 0.749 109.379 108.800 -0.283 0.000 2.408 137 G HA2 -0.209 3.752 3.960 0.002 0.000 0.217 137 G HA3 -0.209 3.752 3.960 0.002 0.000 0.217 137 G C 1.446 176.111 174.900 -0.391 0.000 1.150 137 G CA 0.365 45.245 45.100 -0.366 0.000 0.776 137 G HN 0.219 nan 8.290 nan 0.000 0.542 138 L N 0.103 121.096 121.223 -0.382 0.000 2.093 138 L HA -0.008 4.333 4.340 0.002 0.000 0.208 138 L C 2.837 179.408 176.870 -0.499 0.000 1.085 138 L CA 1.350 55.873 54.840 -0.528 0.000 0.755 138 L CB -0.302 41.431 42.059 -0.543 0.000 0.904 138 L HN 0.267 nan 8.230 nan 0.000 0.435 139 K N -0.286 119.941 120.400 -0.288 0.000 2.113 139 K HA -0.288 4.033 4.320 0.002 0.000 0.208 139 K C 2.237 178.768 176.600 -0.115 0.000 1.047 139 K CA 1.870 58.077 56.287 -0.134 0.000 0.928 139 K CB -0.287 32.169 32.500 -0.074 0.000 0.716 139 K HN 0.192 nan 8.250 nan 0.000 0.446 140 Y N 1.196 121.296 120.300 -0.333 0.000 2.163 140 Y HA -0.146 4.405 4.550 0.002 0.000 0.288 140 Y C 1.868 177.640 175.900 -0.213 0.000 1.136 140 Y CA 1.648 59.561 58.100 -0.311 0.000 1.147 140 Y CB -0.130 37.940 38.460 -0.650 0.000 0.987 140 Y HN -0.008 nan 8.280 nan 0.000 0.509 141 I N -0.350 120.086 120.570 -0.224 0.000 2.142 141 I HA -0.392 3.779 4.170 0.002 0.000 0.240 141 I C 2.270 178.312 176.117 -0.125 0.000 1.078 141 I CA 2.019 63.168 61.300 -0.252 0.000 1.343 141 I CB -0.664 37.105 38.000 -0.384 0.000 1.046 141 I HN 0.329 nan 8.210 nan 0.000 0.405 142 H N -0.095 118.893 119.070 -0.136 0.000 2.421 142 H HA -0.139 4.418 4.556 0.003 0.000 0.298 142 H C 2.447 177.726 175.328 -0.082 0.000 1.087 142 H CA 1.230 57.229 56.048 -0.081 0.000 1.330 142 H CB 0.014 29.746 29.762 -0.050 0.000 1.388 142 H HN 0.401 nan 8.280 nan 0.000 0.526 143 S N 0.390 116.089 115.700 -0.000 0.000 2.474 143 S HA 0.010 4.481 4.470 0.002 0.000 0.235 143 S C 1.926 176.488 174.600 -0.063 0.000 0.997 143 S CA 0.521 58.695 58.200 -0.043 0.000 0.949 143 S CB 0.146 63.298 63.200 -0.079 0.000 0.766 143 S HN 0.407 nan 8.310 nan 0.000 0.517 144 A N 1.054 123.819 122.820 -0.092 0.000 2.337 144 A HA 0.334 4.656 4.320 0.002 0.000 0.227 144 A C 0.261 177.874 177.584 0.048 0.000 1.259 144 A CA 0.138 52.159 52.037 -0.026 0.000 0.870 144 A CB -0.336 18.612 19.000 -0.086 0.000 0.927 144 A HN 0.345 nan 8.150 nan 0.000 0.497 145 D N -1.020 119.399 120.400 0.032 0.000 2.800 145 D HA -0.148 4.493 4.640 0.002 0.000 0.232 145 D C -0.350 175.988 176.300 0.062 0.000 1.137 145 D CA 1.104 55.125 54.000 0.035 0.000 0.718 145 D CB -1.797 39.016 40.800 0.021 0.000 1.084 145 D HN 0.566 nan 8.370 nan 0.000 0.432 146 I N 0.533 121.149 120.570 0.077 0.000 2.433 146 I HA 0.370 4.541 4.170 0.002 0.000 0.292 146 I C 0.675 176.878 176.117 0.145 0.000 1.001 146 I CA -0.879 60.480 61.300 0.098 0.000 1.119 146 I CB 1.720 39.757 38.000 0.062 0.000 1.289 146 I HN -0.148 nan 8.210 nan 0.000 0.438 147 I N 5.221 125.874 120.570 0.138 0.000 2.336 147 I HA 0.156 4.327 4.170 0.002 0.000 0.292 147 I C 1.284 177.528 176.117 0.211 0.000 0.991 147 I CA -0.492 60.924 61.300 0.193 0.000 1.227 147 I CB 1.318 39.427 38.000 0.182 0.000 1.366 147 I HN 0.713 nan 8.210 nan 0.000 0.466 148 H N 7.415 126.567 119.070 0.137 0.000 2.270 148 H HA -0.088 4.469 4.556 0.002 0.000 0.299 148 H C 1.142 176.556 175.328 0.143 0.000 1.077 148 H CA 2.298 58.423 56.048 0.127 0.000 1.294 148 H CB 0.427 30.213 29.762 0.039 0.000 1.371 148 H HN 0.658 nan 8.280 nan 0.000 0.491 149 R N -1.319 119.391 120.500 0.350 0.000 3.590 149 R HA -0.163 4.178 4.340 0.002 0.000 0.463 149 R C -0.271 176.160 176.300 0.218 0.000 0.657 149 R CA 1.320 57.541 56.100 0.202 0.000 1.512 149 R CB -1.447 28.931 30.300 0.130 0.000 2.154 149 R HN 0.321 nan 8.270 nan 0.000 0.409 150 D N 0.575 121.243 120.400 0.446 0.000 2.952 150 D HA 0.270 4.911 4.640 0.002 0.000 0.373 150 D C -0.618 175.782 176.300 0.167 0.000 1.360 150 D CA -0.179 53.994 54.000 0.287 0.000 0.788 150 D CB 0.348 41.280 40.800 0.220 0.000 1.192 150 D HN 0.089 nan 8.370 nan 0.000 0.462 151 L N 1.968 123.129 121.223 -0.102 0.000 2.534 151 L HA 0.157 4.499 4.340 0.002 0.000 0.271 151 L C 0.544 177.314 176.870 -0.167 0.000 1.178 151 L CA 0.730 55.363 54.840 -0.344 0.000 0.907 151 L CB 0.175 42.056 42.059 -0.298 0.000 1.164 151 L HN 0.137 nan 8.230 nan 0.000 0.482 152 K N 2.546 122.793 120.400 -0.255 0.000 2.579 152 K HA 0.433 4.754 4.320 0.002 0.000 0.284 152 K C -2.740 173.631 176.600 -0.383 0.000 0.990 152 K CA -1.615 54.381 56.287 -0.484 0.000 0.880 152 K CB 1.131 33.380 32.500 -0.418 0.000 1.488 152 K HN -0.090 nan 8.250 nan 0.000 0.425 153 P HA -0.257 nan 4.420 nan 0.000 0.216 153 P C 1.104 178.328 177.300 -0.126 0.000 1.154 153 P CA 2.070 65.039 63.100 -0.219 0.000 0.865 153 P CB 0.013 31.619 31.700 -0.157 0.000 0.789 154 S N -2.022 113.611 115.700 -0.113 0.000 2.515 154 S HA -0.062 4.410 4.470 0.002 0.000 0.231 154 S C 1.332 175.911 174.600 -0.035 0.000 0.987 154 S CA 0.885 59.052 58.200 -0.054 0.000 0.936 154 S CB -1.243 61.934 63.200 -0.039 0.000 0.766 154 S HN 0.277 nan 8.310 nan 0.000 0.528 155 N N 0.517 119.188 118.700 -0.049 0.000 2.268 155 N HA 0.333 5.074 4.740 0.002 0.000 0.204 155 N C -0.939 174.570 175.510 -0.002 0.000 1.124 155 N CA -0.063 52.992 53.050 0.008 0.000 0.838 155 N CB 0.277 38.796 38.487 0.054 0.000 0.994 155 N HN 0.335 nan 8.380 nan 0.000 0.489 156 L N 1.291 122.489 121.223 -0.042 0.000 2.318 156 L HA 0.573 4.915 4.340 0.002 0.000 0.277 156 L C -0.449 176.404 176.870 -0.029 0.000 1.008 156 L CA -0.819 53.994 54.840 -0.046 0.000 0.846 156 L CB 1.521 43.529 42.059 -0.084 0.000 1.220 156 L HN -0.057 nan 8.230 nan 0.000 0.423 157 A N 4.135 126.949 122.820 -0.011 0.000 2.289 157 A HA 0.741 5.062 4.320 0.002 0.000 0.298 157 A C -0.380 177.195 177.584 -0.014 0.000 1.208 157 A CA -0.363 51.673 52.037 -0.002 0.000 0.845 157 A CB 0.892 19.902 19.000 0.018 0.000 1.125 157 A HN 0.427 nan 8.150 nan 0.000 0.517 158 V N 4.359 124.267 119.914 -0.009 0.000 2.525 158 V HA 0.285 4.406 4.120 0.002 0.000 0.299 158 V C -0.172 175.927 176.094 0.008 0.000 1.034 158 V CA -1.001 61.292 62.300 -0.012 0.000 0.863 158 V CB 1.479 33.292 31.823 -0.017 0.000 0.999 158 V HN 1.099 nan 8.190 nan 0.000 0.423 159 N N 3.978 122.688 118.700 0.016 0.000 2.443 159 N HA 0.195 4.936 4.740 0.002 0.000 0.294 159 N C 1.038 176.573 175.510 0.041 0.000 1.289 159 N CA -0.248 52.821 53.050 0.031 0.000 0.966 159 N CB 0.389 38.898 38.487 0.036 0.000 1.122 159 N HN 0.606 nan 8.380 nan 0.000 0.569 160 E N -1.099 119.128 120.200 0.044 0.000 2.216 160 E HA -0.111 4.241 4.350 0.002 0.000 0.192 160 E C 0.043 176.680 176.600 0.062 0.000 0.988 160 E CA 0.938 57.364 56.400 0.044 0.000 0.834 160 E CB -0.646 29.075 29.700 0.036 0.000 0.772 160 E HN 0.587 nan 8.360 nan 0.000 0.479 161 D N 0.348 120.796 120.400 0.079 0.000 2.392 161 D HA 0.008 4.650 4.640 0.002 0.000 0.228 161 D C -0.012 176.415 176.300 0.211 0.000 1.003 161 D CA 0.359 54.429 54.000 0.116 0.000 0.917 161 D CB -0.403 40.464 40.800 0.112 0.000 0.890 161 D HN 0.207 nan 8.370 nan 0.000 0.532 162 C N 0.538 119.939 119.300 0.170 0.000 4.358 162 C HA -0.193 4.268 4.460 0.002 0.000 0.287 162 C C 0.378 175.450 174.990 0.136 0.000 1.414 162 C CA -0.163 58.971 59.018 0.193 0.000 1.949 162 C CB -2.327 25.606 27.740 0.322 0.000 1.274 162 C HN 0.383 nan 8.230 nan 0.000 0.793 163 E N -0.356 119.907 120.200 0.104 0.000 2.331 163 E HA 0.546 4.897 4.350 0.002 0.000 0.272 163 E C -0.086 176.462 176.600 -0.088 0.000 1.036 163 E CA -0.117 56.272 56.400 -0.018 0.000 0.864 163 E CB 1.088 30.813 29.700 0.041 0.000 1.035 163 E HN 0.561 nan 8.360 nan 0.000 0.408 164 L N 2.266 123.392 121.223 -0.162 0.000 2.386 164 L HA 0.484 4.826 4.340 0.002 0.000 0.271 164 L C -1.373 175.434 176.870 -0.105 0.000 0.993 164 L CA -0.578 54.178 54.840 -0.139 0.000 0.819 164 L CB 1.191 43.130 42.059 -0.201 0.000 1.294 164 L HN 0.400 nan 8.230 nan 0.000 0.414 165 K N 5.465 125.831 120.400 -0.058 0.000 2.397 165 K HA 0.517 4.838 4.320 0.002 0.000 0.253 165 K C -1.215 175.392 176.600 0.013 0.000 0.932 165 K CA -0.631 55.645 56.287 -0.018 0.000 0.795 165 K CB 2.564 35.070 32.500 0.009 0.000 1.159 165 K HN 0.495 nan 8.250 nan 0.000 0.424 166 I N 4.590 125.182 120.570 0.036 0.000 2.441 166 I HA 0.147 4.318 4.170 0.002 0.000 0.287 166 I C -0.117 176.174 176.117 0.291 0.000 1.049 166 I CA -0.458 60.899 61.300 0.095 0.000 1.381 166 I CB 0.342 38.350 38.000 0.014 0.000 1.409 166 I HN 0.410 nan 8.210 nan 0.000 0.523 167 L N 3.406 124.807 121.223 0.297 0.000 2.341 167 L HA 0.758 5.099 4.340 0.002 0.000 0.267 167 L C -0.720 176.360 176.870 0.351 0.000 1.009 167 L CA -0.609 54.398 54.840 0.280 0.000 0.819 167 L CB 1.784 43.906 42.059 0.105 0.000 1.323 167 L HN 0.491 nan 8.230 nan 0.000 0.425 168 D N 1.064 121.457 120.400 -0.013 0.000 2.885 168 D HA -0.191 4.451 4.640 0.002 0.000 0.228 168 D C 0.415 176.548 176.300 -0.278 0.000 1.091 168 D CA 1.362 55.278 54.000 -0.139 0.000 0.763 168 D CB -1.431 39.375 40.800 0.010 0.000 1.092 168 D HN 0.696 nan 8.370 nan 0.000 0.439 169 F N 0.535 120.188 119.950 -0.494 0.000 2.014 169 F HA 0.045 4.573 4.527 0.002 0.000 0.295 169 F C 2.421 177.943 175.800 -0.463 0.000 1.145 169 F CA 0.420 57.856 58.000 -0.939 0.000 1.178 169 F CB -0.756 37.956 39.000 -0.480 0.000 0.972 169 F HN 0.162 nan 8.300 nan 0.000 0.476 184 A N -0.745 121.606 122.820 -0.782 0.000 2.562 184 A HA 0.885 5.206 4.320 0.002 0.000 0.305 184 A C 0.468 177.787 177.584 -0.441 0.000 1.059 184 A CA 1.166 52.712 52.037 -0.818 0.000 0.835 184 A CB 0.476 18.596 19.000 -1.466 0.000 1.299 184 A HN 2.888 nan 8.150 nan 0.000 0.392 185 T N 0.582 115.030 114.554 -0.178 0.000 2.759 185 T HA -0.206 4.146 4.350 0.002 0.000 0.269 185 T C 1.803 176.545 174.700 0.070 0.000 1.042 185 T CA 2.220 64.331 62.100 0.018 0.000 1.140 185 T CB -0.348 68.523 68.868 0.006 0.000 0.864 185 T HN 0.825 nan 8.240 nan 0.000 0.455 186 R N -0.723 119.731 120.500 -0.077 0.000 2.119 186 R HA -0.169 4.173 4.340 0.002 0.000 0.246 186 R C 1.983 178.357 176.300 0.124 0.000 1.146 186 R CA 2.073 58.152 56.100 -0.035 0.000 0.962 186 R CB -0.424 29.837 30.300 -0.065 0.000 0.863 186 R HN 0.687 nan 8.270 nan 0.000 0.442 187 W N -0.282 121.005 121.300 -0.021 0.000 2.392 187 W HA -0.113 4.548 4.660 0.001 0.000 0.279 187 W C 1.280 177.631 176.519 -0.281 0.000 1.225 187 W CA 0.546 57.763 57.345 -0.213 0.000 1.233 187 W CB -0.759 28.405 29.460 -0.493 0.000 1.122 187 W HN 0.222 nan 8.180 nan 0.000 0.561 188 Y N -0.723 119.809 120.300 0.387 0.000 2.485 188 Y HA 0.238 4.789 4.550 0.002 0.000 0.260 188 Y C 1.270 177.394 175.900 0.372 0.000 1.173 188 Y CA -0.331 57.973 58.100 0.340 0.000 1.252 188 Y CB -0.256 38.333 38.460 0.215 0.000 1.123 188 Y HN -0.329 nan 8.280 nan 0.000 0.524 189 R N 1.428 122.141 120.500 0.355 0.000 2.404 189 R HA 0.643 4.984 4.340 0.002 0.000 0.291 189 R C -0.035 176.256 176.300 -0.015 0.000 1.025 189 R CA -0.445 55.757 56.100 0.170 0.000 0.991 189 R CB 0.625 30.935 30.300 0.016 0.000 1.053 189 R HN 0.166 nan 8.270 nan 0.000 0.479 190 A N 5.652 128.333 122.820 -0.232 0.000 2.462 190 A HA 0.205 4.526 4.320 0.002 0.000 0.243 190 A C -1.655 175.542 177.584 -0.645 0.000 1.076 190 A CA -1.234 50.329 52.037 -0.790 0.000 0.773 190 A CB 0.144 18.886 19.000 -0.431 0.000 1.010 190 A HN 0.757 nan 8.150 nan 0.000 0.493 191 P HA -0.189 nan 4.420 nan 0.000 0.220 191 P C 1.034 178.168 177.300 -0.278 0.000 1.148 191 P CA 1.443 64.247 63.100 -0.493 0.000 0.803 191 P CB 0.108 31.488 31.700 -0.535 0.000 0.782 192 E N 0.606 120.670 120.200 -0.227 0.000 2.204 192 E HA -0.114 4.237 4.350 0.002 0.000 0.194 192 E C 2.045 178.687 176.600 0.069 0.000 0.989 192 E CA 0.878 57.282 56.400 0.008 0.000 0.824 192 E CB -1.081 28.756 29.700 0.228 0.000 0.756 192 E HN 0.304 nan 8.360 nan 0.000 0.477 193 I N 0.525 121.036 120.570 -0.097 0.000 2.353 193 I HA -0.176 3.996 4.170 0.002 0.000 0.248 193 I C 2.558 178.632 176.117 -0.073 0.000 1.119 193 I CA 0.733 61.949 61.300 -0.140 0.000 1.417 193 I CB -0.275 37.538 38.000 -0.312 0.000 1.078 193 I HN 0.037 nan 8.210 nan 0.000 0.421 194 M N 0.134 119.654 119.600 -0.133 0.000 2.175 194 M HA -0.130 4.351 4.480 0.002 0.000 0.264 194 M C 2.343 178.651 176.300 0.013 0.000 1.063 194 M CA 1.554 56.782 55.300 -0.120 0.000 1.119 194 M CB -0.816 31.656 32.600 -0.213 0.000 1.377 194 M HN 0.283 nan 8.290 nan 0.000 0.415 195 L N -0.194 121.024 121.223 -0.008 0.000 2.362 195 L HA -0.102 4.240 4.340 0.002 0.000 0.219 195 L C 0.663 177.577 176.870 0.074 0.000 1.134 195 L CA 0.563 55.414 54.840 0.020 0.000 0.807 195 L CB -0.354 41.707 42.059 0.003 0.000 0.927 195 L HN 0.574 nan 8.230 nan 0.000 0.447 196 N N -0.926 117.840 118.700 0.110 0.000 2.816 196 N HA -0.221 4.520 4.740 0.002 0.000 0.247 196 N C -0.527 175.115 175.510 0.220 0.000 1.100 196 N CA -0.033 53.097 53.050 0.134 0.000 0.687 196 N CB -0.785 37.753 38.487 0.085 0.000 1.003 196 N HN 0.289 nan 8.380 nan 0.000 0.554 197 W N 2.477 123.809 121.300 0.053 0.000 2.311 197 W HA 0.277 4.937 4.660 0.001 0.000 0.310 197 W C 1.492 178.072 176.519 0.101 0.000 1.274 197 W CA -0.565 56.827 57.345 0.078 0.000 1.215 197 W CB 0.208 29.726 29.460 0.095 0.000 1.227 197 W HN 0.234 nan 8.180 nan 0.000 0.523 198 M N 3.588 123.049 119.600 -0.231 0.000 2.494 198 M HA 0.207 4.688 4.480 0.002 0.000 0.232 198 M C -0.673 174.949 176.300 -1.131 0.000 1.137 198 M CA 0.930 55.900 55.300 -0.550 0.000 1.012 198 M CB -0.127 32.173 32.600 -0.499 0.000 1.567 198 M HN 0.513 nan 8.290 nan 0.000 0.486 199 H N 0.224 118.554 119.070 -1.233 0.000 2.492 199 H HA 0.241 4.798 4.556 0.001 0.000 0.264 199 H C -0.849 173.462 175.328 -1.695 0.000 1.150 199 H CA -0.804 54.456 56.048 -1.314 0.000 0.962 199 H CB -0.194 28.994 29.762 -0.956 0.000 1.766 199 H HN 0.465 nan 8.280 nan 0.000 0.589 200 Y N 0.527 120.159 120.300 -1.114 0.000 2.550 200 Y HA 0.156 4.707 4.550 0.001 0.000 0.343 200 Y C 0.406 176.119 175.900 -0.312 0.000 1.245 200 Y CA -1.355 56.406 58.100 -0.565 0.000 1.462 200 Y CB 0.417 38.779 38.460 -0.163 0.000 1.340 200 Y HN 0.244 nan 8.280 nan 0.000 0.604 201 N N 0.346 119.079 118.700 0.055 0.000 2.879 201 N HA 0.244 4.985 4.740 0.002 0.000 0.329 201 N C 0.222 175.771 175.510 0.065 0.000 1.337 201 N CA -0.736 52.315 53.050 0.001 0.000 0.844 201 N CB 0.547 39.036 38.487 0.003 0.000 1.236 201 N HN 0.744 nan 8.380 nan 0.000 0.601 202 Q N -1.316 118.439 119.800 -0.075 0.000 2.291 202 Q HA -0.081 4.261 4.340 0.002 0.000 0.205 202 Q C 1.026 176.959 176.000 -0.112 0.000 0.970 202 Q CA 1.672 57.327 55.803 -0.246 0.000 0.876 202 Q CB -0.389 27.917 28.738 -0.720 0.000 0.935 202 Q HN 0.877 nan 8.270 nan 0.000 0.455 203 T N -2.661 111.902 114.554 0.016 0.000 3.098 203 T HA -0.026 4.325 4.350 0.002 0.000 0.266 203 T C 1.748 176.570 174.700 0.203 0.000 1.145 203 T CA 0.377 62.553 62.100 0.127 0.000 1.092 203 T CB -0.181 68.772 68.868 0.142 0.000 0.908 203 T HN 0.003 nan 8.240 nan 0.000 0.526 204 V N 2.218 122.236 119.914 0.174 0.000 2.453 204 V HA -0.198 3.923 4.120 0.002 0.000 0.252 204 V C 2.363 178.591 176.094 0.224 0.000 1.068 204 V CA 2.202 64.595 62.300 0.156 0.000 1.070 204 V CB -0.510 31.342 31.823 0.048 0.000 0.664 204 V HN 0.537 nan 8.190 nan 0.000 0.461 205 D N -0.634 119.903 120.400 0.228 0.000 2.162 205 D HA -0.036 4.605 4.640 0.002 0.000 0.203 205 D C 2.103 178.529 176.300 0.210 0.000 0.967 205 D CA 0.746 54.883 54.000 0.229 0.000 0.840 205 D CB -0.041 40.950 40.800 0.319 0.000 0.972 205 D HN 0.292 nan 8.370 nan 0.000 0.482 206 I N 0.528 121.241 120.570 0.237 0.000 2.226 206 I HA -0.218 3.953 4.170 0.002 0.000 0.245 206 I C 2.391 178.630 176.117 0.203 0.000 1.100 206 I CA 0.714 62.127 61.300 0.189 0.000 1.374 206 I CB -0.941 37.167 38.000 0.180 0.000 1.057 206 I HN 0.272 nan 8.210 nan 0.000 0.413 207 W N 2.238 123.601 121.300 0.104 0.000 2.317 207 W HA -0.286 4.376 4.660 0.004 0.000 0.318 207 W C 2.597 179.205 176.519 0.147 0.000 1.227 207 W CA 2.174 59.592 57.345 0.122 0.000 1.269 207 W CB -0.287 29.238 29.460 0.107 0.000 1.155 207 W HN 0.118 nan 8.180 nan 0.000 0.484 208 S N 0.625 116.529 115.700 0.339 0.000 2.370 208 S HA -0.197 4.274 4.470 0.002 0.000 0.226 208 S C 1.803 176.481 174.600 0.129 0.000 1.033 208 S CA 1.745 60.108 58.200 0.272 0.000 1.011 208 S CB -0.856 62.477 63.200 0.220 0.000 0.852 208 S HN 0.144 nan 8.310 nan 0.000 0.457 209 V N 1.797 121.749 119.914 0.064 0.000 2.343 209 V HA -0.143 3.979 4.120 0.002 0.000 0.247 209 V C 2.656 178.742 176.094 -0.013 0.000 1.051 209 V CA 1.891 64.199 62.300 0.014 0.000 1.036 209 V CB -1.558 30.267 31.823 0.003 0.000 0.654 209 V HN 0.593 nan 8.190 nan 0.000 0.451 210 G N -1.140 107.621 108.800 -0.066 0.000 2.440 210 G HA2 -0.286 3.675 3.960 0.002 0.000 0.218 210 G HA3 -0.286 3.675 3.960 0.002 0.000 0.218 210 G C 1.701 176.506 174.900 -0.158 0.000 1.154 210 G CA 1.420 46.426 45.100 -0.157 0.000 0.767 210 G HN 0.550 nan 8.290 nan 0.000 0.552 211 C N 0.059 119.288 119.300 -0.119 0.000 2.457 211 C HA 0.164 4.626 4.460 0.002 0.000 0.278 211 C C 2.812 177.880 174.990 0.130 0.000 1.309 211 C CA 0.191 59.206 59.018 -0.005 0.000 1.735 211 C CB -0.884 26.939 27.740 0.138 0.000 1.992 211 C HN 0.466 nan 8.230 nan 0.000 0.493 212 I N 0.405 121.072 120.570 0.162 0.000 2.202 212 I HA -0.255 3.916 4.170 0.002 0.000 0.242 212 I C 2.658 178.813 176.117 0.064 0.000 1.091 212 I CA 1.605 62.987 61.300 0.135 0.000 1.368 212 I CB -0.442 37.576 38.000 0.029 0.000 1.058 212 I HN 0.346 nan 8.210 nan 0.000 0.410 213 M N 0.891 120.500 119.600 0.015 0.000 2.082 213 M HA -0.278 4.203 4.480 0.002 0.000 0.258 213 M C 2.491 178.763 176.300 -0.047 0.000 1.071 213 M CA 2.475 57.768 55.300 -0.012 0.000 1.103 213 M CB -0.227 32.340 32.600 -0.054 0.000 1.307 213 M HN 0.266 nan 8.290 nan 0.000 0.409 214 A N -0.036 122.722 122.820 -0.103 0.000 1.915 214 A HA -0.318 4.004 4.320 0.002 0.000 0.220 214 A C 1.962 179.571 177.584 0.041 0.000 1.198 214 A CA 2.437 54.430 52.037 -0.073 0.000 0.647 214 A CB -1.183 17.794 19.000 -0.038 0.000 0.825 214 A HN 0.779 nan 8.150 nan 0.000 0.456 215 E N -0.445 119.779 120.200 0.040 0.000 2.150 215 E HA -0.095 4.256 4.350 0.002 0.000 0.193 215 E C 1.901 178.537 176.600 0.059 0.000 0.985 215 E CA 0.803 57.236 56.400 0.055 0.000 0.814 215 E CB -0.168 29.601 29.700 0.115 0.000 0.752 215 E HN 0.673 nan 8.360 nan 0.000 0.466 216 L N 0.354 121.614 121.223 0.061 0.000 2.109 216 L HA -0.130 4.211 4.340 0.002 0.000 0.207 216 L C 2.424 179.336 176.870 0.071 0.000 1.086 216 L CA 0.613 55.494 54.840 0.067 0.000 0.760 216 L CB -0.303 41.802 42.059 0.077 0.000 0.910 216 L HN 0.230 nan 8.230 nan 0.000 0.437 217 L N -0.454 120.807 121.223 0.062 0.000 2.093 217 L HA -0.140 4.201 4.340 0.002 0.000 0.208 217 L C 2.613 179.529 176.870 0.075 0.000 1.085 217 L CA 1.815 56.696 54.840 0.069 0.000 0.755 217 L CB -0.633 41.450 42.059 0.039 0.000 0.904 217 L HN 0.437 nan 8.230 nan 0.000 0.435 218 T N -5.154 109.443 114.554 0.072 0.000 3.000 218 T HA 0.247 4.599 4.350 0.002 0.000 0.248 218 T C 1.490 176.200 174.700 0.015 0.000 1.034 218 T CA 0.499 62.626 62.100 0.045 0.000 1.060 218 T CB 0.697 69.585 68.868 0.034 0.000 0.983 218 T HN 0.354 nan 8.240 nan 0.000 0.482 219 G N 2.561 111.374 108.800 0.022 0.000 2.143 219 G HA2 -0.252 3.710 3.960 0.002 0.000 0.248 219 G HA3 -0.252 3.710 3.960 0.002 0.000 0.248 219 G C 0.017 174.913 174.900 -0.008 0.000 0.991 219 G CA 0.260 45.369 45.100 0.015 0.000 0.689 219 G HN 1.035 nan 8.290 nan 0.000 0.522 220 R N -1.438 119.043 120.500 -0.031 0.000 2.740 220 R HA 0.690 5.031 4.340 0.002 0.000 0.273 220 R C -0.442 175.788 176.300 -0.115 0.000 0.998 220 R CA -0.511 55.542 56.100 -0.078 0.000 0.900 220 R CB 0.544 30.776 30.300 -0.114 0.000 1.223 220 R HN 0.031 nan 8.270 nan 0.000 0.466 221 T N 3.022 117.466 114.554 -0.184 0.000 2.829 221 T HA 0.009 4.361 4.350 0.002 0.000 0.293 221 T C 1.195 175.672 174.700 -0.371 0.000 0.970 221 T CA -0.362 61.569 62.100 -0.283 0.000 1.168 221 T CB 0.664 69.204 68.868 -0.546 0.000 0.911 221 T HN 0.522 nan 8.240 nan 0.000 0.535 222 L N 3.269 124.249 121.223 -0.406 0.000 2.046 222 L HA 0.164 4.505 4.340 0.002 0.000 0.208 222 L C 0.346 176.670 176.870 -0.910 0.000 1.077 222 L CA 1.730 56.156 54.840 -0.690 0.000 0.747 222 L CB -0.229 41.344 42.059 -0.810 0.000 0.896 222 L HN 0.703 nan 8.230 nan 0.000 0.432 223 F N 0.633 120.438 119.950 -0.241 0.000 2.660 223 F HA 0.354 4.883 4.527 0.003 0.000 0.352 223 F C -2.092 173.443 175.800 -0.443 0.000 1.257 223 F CA -1.594 56.276 58.000 -0.217 0.000 1.200 223 F CB 0.700 39.677 39.000 -0.039 0.000 1.473 223 F HN -0.033 nan 8.300 nan 0.000 0.561 224 P HA 0.135 nan 4.420 nan 0.000 0.231 224 P C 0.456 177.552 177.300 -0.340 0.000 1.811 224 P CA 0.264 62.737 63.100 -1.044 0.000 1.051 224 P CB 0.404 31.572 31.700 -0.886 0.000 1.951 225 G N 1.128 109.931 108.800 0.006 0.000 2.444 225 G HA2 0.282 4.243 3.960 0.002 0.000 0.268 225 G HA3 0.282 4.243 3.960 0.002 0.000 0.268 225 G C 1.120 176.201 174.900 0.302 0.000 1.203 225 G CA -0.255 44.954 45.100 0.182 0.000 0.835 225 G HN 0.308 nan 8.290 nan 0.000 0.543 226 T N -1.881 112.787 114.554 0.190 0.000 3.067 226 T HA 0.180 4.532 4.350 0.002 0.000 0.261 226 T C 0.440 175.233 174.700 0.155 0.000 1.110 226 T CA 0.989 63.195 62.100 0.176 0.000 1.113 226 T CB -0.226 68.712 68.868 0.116 0.000 0.917 226 T HN 0.708 nan 8.240 nan 0.000 0.499 227 D N -1.903 118.590 120.400 0.155 0.000 2.851 227 D HA 0.187 4.828 4.640 0.002 0.000 0.339 227 D C 0.441 176.856 176.300 0.193 0.000 1.347 227 D CA -0.887 53.211 54.000 0.163 0.000 0.888 227 D CB -0.048 40.818 40.800 0.110 0.000 1.431 227 D HN -0.014 nan 8.370 nan 0.000 0.509 228 H N -0.804 118.276 119.070 0.017 0.000 2.389 228 H HA -0.025 4.532 4.556 0.002 0.000 0.299 228 H C 1.367 176.687 175.328 -0.013 0.000 1.081 228 H CA 0.922 56.968 56.048 -0.004 0.000 1.345 228 H CB 0.255 29.998 29.762 -0.032 0.000 1.393 228 H HN 0.249 nan 8.280 nan 0.000 0.520 229 I N 0.755 121.389 120.570 0.106 0.000 2.233 229 I HA -0.205 3.966 4.170 0.002 0.000 0.243 229 I C 2.228 178.395 176.117 0.083 0.000 1.093 229 I CA 1.206 62.541 61.300 0.058 0.000 1.380 229 I CB -1.005 37.020 38.000 0.042 0.000 1.067 229 I HN 0.206 nan 8.210 nan 0.000 0.413 230 D N 0.392 120.843 120.400 0.085 0.000 2.144 230 D HA -0.253 4.388 4.640 0.002 0.000 0.199 230 D C 2.155 178.493 176.300 0.065 0.000 0.984 230 D CA 1.240 55.287 54.000 0.079 0.000 0.834 230 D CB 0.122 40.973 40.800 0.085 0.000 0.955 230 D HN 0.155 nan 8.370 nan 0.000 0.465 231 Q N 0.141 119.979 119.800 0.063 0.000 2.030 231 Q HA -0.121 4.221 4.340 0.002 0.000 0.204 231 Q C 2.216 178.188 176.000 -0.045 0.000 0.986 231 Q CA 1.314 57.137 55.803 0.033 0.000 0.843 231 Q CB -0.691 28.052 28.738 0.008 0.000 0.904 231 Q HN 0.416 nan 8.270 nan 0.000 0.420 232 L N -0.036 121.161 121.223 -0.043 0.000 2.083 232 L HA -0.234 4.107 4.340 0.002 0.000 0.209 232 L C 2.090 178.943 176.870 -0.028 0.000 1.083 232 L CA 1.712 56.515 54.840 -0.061 0.000 0.752 232 L CB -0.270 41.784 42.059 -0.007 0.000 0.899 232 L HN 0.310 nan 8.230 nan 0.000 0.433 233 K N -0.181 120.235 120.400 0.027 0.000 2.026 233 K HA -0.205 4.116 4.320 0.002 0.000 0.208 233 K C 1.896 178.506 176.600 0.016 0.000 1.048 233 K CA 1.721 58.030 56.287 0.036 0.000 0.929 233 K CB -0.234 32.302 32.500 0.060 0.000 0.713 233 K HN 0.304 nan 8.250 nan 0.000 0.439 234 L N -0.620 120.616 121.223 0.021 0.000 2.291 234 L HA 0.007 4.348 4.340 0.002 0.000 0.214 234 L C 1.941 178.826 176.870 0.025 0.000 1.120 234 L CA 1.280 56.166 54.840 0.078 0.000 0.799 234 L CB -0.532 41.618 42.059 0.152 0.000 0.925 234 L HN 0.029 nan 8.230 nan 0.000 0.446 235 I N -0.198 120.202 120.570 -0.283 0.000 2.202 235 I HA -0.224 3.947 4.170 0.002 0.000 0.242 235 I C 2.192 178.234 176.117 -0.125 0.000 1.091 235 I CA 1.042 61.983 61.300 -0.599 0.000 1.368 235 I CB -0.241 37.442 38.000 -0.530 0.000 1.058 235 I HN 0.250 nan 8.210 nan 0.000 0.410 236 L N 0.320 121.511 121.223 -0.054 0.000 2.201 236 L HA -0.118 4.223 4.340 0.002 0.000 0.212 236 L C 2.454 179.354 176.870 0.050 0.000 1.105 236 L CA 1.497 56.345 54.840 0.013 0.000 0.775 236 L CB -1.056 41.003 42.059 -0.001 0.000 0.913 236 L HN 0.121 nan 8.230 nan 0.000 0.440 237 R N -1.086 119.447 120.500 0.055 0.000 2.105 237 R HA -0.191 4.150 4.340 0.002 0.000 0.239 237 R C 2.097 178.446 176.300 0.082 0.000 1.135 237 R CA 1.361 57.498 56.100 0.061 0.000 0.967 237 R CB -0.363 29.970 30.300 0.055 0.000 0.861 237 R HN 0.221 nan 8.270 nan 0.000 0.442 238 L N 0.110 121.423 121.223 0.150 0.000 2.084 238 L HA -0.062 4.279 4.340 0.002 0.000 0.202 238 L C 1.991 178.980 176.870 0.197 0.000 1.074 238 L CA 1.382 56.303 54.840 0.134 0.000 0.757 238 L CB -0.159 42.044 42.059 0.241 0.000 0.918 238 L HN 0.050 nan 8.230 nan 0.000 0.444 239 V N -1.963 118.111 119.914 0.268 0.000 3.541 239 V HA 0.513 4.634 4.120 0.002 0.000 0.267 239 V C 1.016 177.230 176.094 0.199 0.000 1.213 239 V CA 0.203 62.694 62.300 0.319 0.000 1.149 239 V CB -1.421 30.636 31.823 0.389 0.000 0.822 239 V HN 0.692 nan 8.190 nan 0.000 0.462 240 G N 0.904 109.785 108.800 0.134 0.000 2.746 240 G HA2 -0.064 3.897 3.960 0.002 0.000 0.685 240 G HA3 -0.064 3.897 3.960 0.002 0.000 0.685 240 G C -0.241 174.690 174.900 0.052 0.000 1.350 240 G CA -0.335 44.814 45.100 0.083 0.000 0.837 240 G HN 1.266 nan 8.290 nan 0.000 0.564 241 T N 0.143 114.713 114.554 0.026 0.000 2.898 241 T HA 0.563 4.915 4.350 0.002 0.000 0.301 241 T C -2.084 172.618 174.700 0.004 0.000 1.049 241 T CA -0.671 61.432 62.100 0.004 0.000 1.095 241 T CB 1.087 69.948 68.868 -0.012 0.000 0.976 241 T HN 0.553 nan 8.240 nan 0.000 0.539 242 P HA 0.258 nan 4.420 nan 0.000 0.264 242 P C 0.630 177.922 177.300 -0.013 0.000 1.183 242 P CA 0.047 63.136 63.100 -0.018 0.000 0.763 242 P CB 0.087 31.763 31.700 -0.040 0.000 0.807 243 G N 1.507 110.302 108.800 -0.008 0.000 2.588 243 G HA2 0.353 4.314 3.960 0.002 0.000 0.281 243 G HA3 0.353 4.314 3.960 0.002 0.000 0.281 243 G C 1.130 176.020 174.900 -0.017 0.000 1.236 243 G CA -0.017 45.078 45.100 -0.008 0.000 0.969 243 G HN 0.475 nan 8.290 nan 0.000 0.504 244 A N -0.885 121.926 122.820 -0.014 0.000 1.883 244 A HA -0.095 4.226 4.320 0.002 0.000 0.217 244 A C 2.068 179.639 177.584 -0.023 0.000 1.186 244 A CA 2.181 54.207 52.037 -0.018 0.000 0.624 244 A CB -0.686 18.307 19.000 -0.013 0.000 0.822 244 A HN 0.778 nan 8.150 nan 0.000 0.444 245 E N -0.858 119.330 120.200 -0.019 0.000 2.070 245 E HA -0.231 4.120 4.350 0.002 0.000 0.197 245 E C 1.912 178.490 176.600 -0.037 0.000 1.004 245 E CA 1.545 57.932 56.400 -0.021 0.000 0.805 245 E CB -0.180 29.513 29.700 -0.012 0.000 0.744 245 E HN 0.458 nan 8.360 nan 0.000 0.451 246 L N 0.810 122.007 121.223 -0.045 0.000 2.072 246 L HA -0.101 4.240 4.340 0.002 0.000 0.205 246 L C 2.189 179.002 176.870 -0.095 0.000 1.079 246 L CA 1.340 56.134 54.840 -0.076 0.000 0.752 246 L CB -0.489 41.528 42.059 -0.071 0.000 0.906 246 L HN 0.201 nan 8.230 nan 0.000 0.436 247 L N -0.623 120.558 121.223 -0.070 0.000 2.081 247 L HA -0.271 4.070 4.340 0.002 0.000 0.212 247 L C 2.421 179.251 176.870 -0.068 0.000 1.080 247 L CA 1.218 56.018 54.840 -0.067 0.000 0.754 247 L CB -0.565 41.468 42.059 -0.044 0.000 0.893 247 L HN 0.187 nan 8.230 nan 0.000 0.433 248 K N 0.309 120.675 120.400 -0.057 0.000 2.280 248 K HA -0.129 4.192 4.320 0.002 0.000 0.202 248 K C 1.721 178.284 176.600 -0.062 0.000 1.047 248 K CA 1.171 57.430 56.287 -0.048 0.000 0.942 248 K CB -0.065 32.415 32.500 -0.034 0.000 0.739 248 K HN 0.268 nan 8.250 nan 0.000 0.457 249 K N -0.166 120.176 120.400 -0.096 0.000 2.404 249 K HA 0.198 4.520 4.320 0.002 0.000 0.194 249 K C -0.164 176.318 176.600 -0.198 0.000 1.023 249 K CA 0.034 56.243 56.287 -0.130 0.000 1.094 249 K CB 0.439 32.841 32.500 -0.163 0.000 0.841 249 K HN 0.045 nan 8.250 nan 0.000 0.523 250 I N 1.361 121.825 120.570 -0.176 0.000 2.322 250 I HA -0.008 4.163 4.170 0.002 0.000 0.292 250 I C 1.426 177.491 176.117 -0.088 0.000 1.060 250 I CA -0.174 61.016 61.300 -0.183 0.000 1.309 250 I CB 1.538 39.444 38.000 -0.156 0.000 1.415 250 I HN 0.026 nan 8.210 nan 0.000 0.492 251 S N 3.932 119.600 115.700 -0.054 0.000 2.395 251 S HA -0.083 4.388 4.470 0.002 0.000 0.225 251 S C 1.204 175.813 174.600 0.015 0.000 1.027 251 S CA 0.525 58.730 58.200 0.007 0.000 0.965 251 S CB 0.142 63.382 63.200 0.066 0.000 0.812 251 S HN 0.659 nan 8.310 nan 0.000 0.482 252 S N 1.029 116.738 115.700 0.016 0.000 2.481 252 S HA 0.223 4.694 4.470 0.002 0.000 0.276 252 S C 0.784 175.392 174.600 0.014 0.000 1.247 252 S CA -0.345 57.870 58.200 0.025 0.000 1.053 252 S CB 0.955 64.175 63.200 0.034 0.000 0.925 252 S HN 0.480 nan 8.310 nan 0.000 0.491 253 E N 3.552 123.762 120.200 0.017 0.000 2.077 253 E HA -0.118 4.233 4.350 0.002 0.000 0.193 253 E C 2.133 178.748 176.600 0.025 0.000 0.989 253 E CA 1.978 58.387 56.400 0.016 0.000 0.800 253 E CB -0.205 29.504 29.700 0.015 0.000 0.746 253 E HN 0.813 nan 8.360 nan 0.000 0.452 254 S N -0.142 115.576 115.700 0.029 0.000 2.368 254 S HA -0.064 4.407 4.470 0.002 0.000 0.224 254 S C 2.269 176.906 174.600 0.062 0.000 1.029 254 S CA 0.948 59.173 58.200 0.041 0.000 0.988 254 S CB -0.494 62.722 63.200 0.027 0.000 0.838 254 S HN 0.310 nan 8.310 nan 0.000 0.462 255 A N 2.316 125.161 122.820 0.042 0.000 1.883 255 A HA -0.075 4.247 4.320 0.002 0.000 0.217 255 A C 2.417 180.048 177.584 0.079 0.000 1.186 255 A CA 1.564 53.632 52.037 0.052 0.000 0.624 255 A CB -0.723 18.286 19.000 0.015 0.000 0.822 255 A HN 0.545 nan 8.150 nan 0.000 0.444 256 R N -0.528 119.994 120.500 0.038 0.000 2.075 256 R HA -0.121 4.221 4.340 0.002 0.000 0.232 256 R C 2.120 178.440 176.300 0.033 0.000 1.126 256 R CA 1.628 57.741 56.100 0.021 0.000 0.963 256 R CB -0.447 29.852 30.300 -0.002 0.000 0.858 256 R HN 0.739 nan 8.270 nan 0.000 0.435 257 N N -0.574 118.153 118.700 0.045 0.000 2.036 257 N HA -0.274 4.468 4.740 0.002 0.000 0.195 257 N C 1.633 177.176 175.510 0.055 0.000 1.037 257 N CA 1.722 54.797 53.050 0.043 0.000 0.855 257 N CB -0.279 38.240 38.487 0.053 0.000 1.033 257 N HN 0.195 nan 8.380 nan 0.000 0.423 258 Y N 1.781 122.073 120.300 -0.012 0.000 2.036 258 Y HA -0.212 4.338 4.550 0.000 0.000 0.273 258 Y C 2.152 178.042 175.900 -0.016 0.000 1.135 258 Y CA 1.547 59.641 58.100 -0.012 0.000 1.106 258 Y CB -0.522 37.932 38.460 -0.009 0.000 0.976 258 Y HN 0.005 nan 8.280 nan 0.000 0.483 259 I N 0.306 120.922 120.570 0.077 0.000 2.113 259 I HA -0.430 3.742 4.170 0.002 0.000 0.242 259 I C 2.301 178.359 176.117 -0.098 0.000 1.064 259 I CA 2.084 63.373 61.300 -0.018 0.000 1.320 259 I CB -0.605 37.412 38.000 0.029 0.000 1.028 259 I HN 0.403 nan 8.210 nan 0.000 0.406 260 Q N -0.228 119.533 119.800 -0.064 0.000 2.435 260 Q HA -0.042 4.299 4.340 0.002 0.000 0.207 260 Q C 2.077 178.027 176.000 -0.084 0.000 0.956 260 Q CA 0.845 56.610 55.803 -0.062 0.000 0.917 260 Q CB 0.110 28.826 28.738 -0.036 0.000 0.997 260 Q HN 0.417 nan 8.270 nan 0.000 0.497 261 S N 0.202 115.826 115.700 -0.128 0.000 2.528 261 S HA 0.119 4.591 4.470 0.002 0.000 0.219 261 S C 0.698 175.187 174.600 -0.185 0.000 0.985 261 S CA -0.047 58.070 58.200 -0.138 0.000 0.914 261 S CB 0.226 63.348 63.200 -0.131 0.000 0.776 261 S HN 0.219 nan 8.310 nan 0.000 0.526 262 L N 1.875 122.953 121.223 -0.242 0.000 2.472 262 L HA 0.166 4.507 4.340 0.002 0.000 0.260 262 L C 0.513 177.313 176.870 -0.117 0.000 1.209 262 L CA -0.273 54.441 54.840 -0.210 0.000 0.817 262 L CB 0.040 41.962 42.059 -0.228 0.000 1.106 262 L HN -0.002 nan 8.230 nan 0.000 0.479 263 T N 1.188 115.690 114.554 -0.086 0.000 2.834 263 T HA 0.146 4.497 4.350 0.002 0.000 0.298 263 T C 0.004 174.677 174.700 -0.044 0.000 0.966 263 T CA -0.558 61.510 62.100 -0.055 0.000 1.141 263 T CB 0.811 69.655 68.868 -0.040 0.000 0.905 263 T HN 0.519 nan 8.240 nan 0.000 0.535 264 Q N 2.858 122.637 119.800 -0.035 0.000 2.395 264 Q HA 0.364 4.706 4.340 0.002 0.000 0.271 264 Q C -0.759 175.233 176.000 -0.012 0.000 1.026 264 Q CA 0.115 55.904 55.803 -0.024 0.000 0.900 264 Q CB 0.439 29.166 28.738 -0.019 0.000 1.266 264 Q HN 0.514 nan 8.270 nan 0.000 0.430 265 M N 4.587 124.185 119.600 -0.002 0.000 2.213 265 M HA 0.494 4.975 4.480 0.002 0.000 0.286 265 M C -2.587 173.727 176.300 0.024 0.000 1.008 265 M CA -2.412 52.894 55.300 0.010 0.000 0.937 265 M CB 2.548 35.156 32.600 0.012 0.000 1.600 265 M HN 0.676 nan 8.290 nan 0.000 0.450 266 P HA 0.145 nan 4.420 nan 0.000 0.274 266 P C -1.134 176.208 177.300 0.070 0.000 1.231 266 P CA -0.434 62.692 63.100 0.043 0.000 0.790 266 P CB 0.597 32.319 31.700 0.037 0.000 0.951 267 K N 3.253 123.709 120.400 0.093 0.000 2.436 267 K HA 0.102 4.423 4.320 0.002 0.000 0.282 267 K C 0.303 176.997 176.600 0.157 0.000 1.044 267 K CA 0.021 56.400 56.287 0.153 0.000 1.028 267 K CB -0.100 32.496 32.500 0.160 0.000 0.919 267 K HN 0.434 nan 8.250 nan 0.000 0.474 268 M N 2.978 122.679 119.600 0.169 0.000 2.240 268 M HA -0.003 4.478 4.480 0.002 0.000 0.333 268 M C 0.655 177.090 176.300 0.226 0.000 1.110 268 M CA -0.220 55.151 55.300 0.119 0.000 1.173 268 M CB 0.266 32.873 32.600 0.011 0.000 1.458 268 M HN 0.551 nan 8.290 nan 0.000 0.458 269 N N 1.066 119.860 118.700 0.156 0.000 2.452 269 N HA 0.021 4.763 4.740 0.002 0.000 0.266 269 N C -0.026 175.638 175.510 0.256 0.000 1.209 269 N CA 0.288 53.460 53.050 0.203 0.000 0.929 269 N CB 0.340 38.892 38.487 0.108 0.000 1.063 269 N HN 0.435 nan 8.380 nan 0.000 0.472 270 F N 2.171 122.173 119.950 0.086 0.000 2.407 270 F HA 0.038 4.566 4.527 0.002 0.000 0.299 270 F C 2.158 178.066 175.800 0.181 0.000 1.097 270 F CA 0.651 58.759 58.000 0.181 0.000 1.422 270 F CB -0.561 38.544 39.000 0.175 0.000 1.067 270 F HN 0.667 nan 8.300 nan 0.000 0.539 271 A N 0.174 123.150 122.820 0.260 0.000 1.930 271 A HA -0.172 4.149 4.320 0.002 0.000 0.217 271 A C 2.216 179.852 177.584 0.087 0.000 1.175 271 A CA 1.710 53.838 52.037 0.153 0.000 0.627 271 A CB -0.624 18.437 19.000 0.102 0.000 0.815 271 A HN 0.289 nan 8.150 nan 0.000 0.443 272 N N 0.181 118.911 118.700 0.051 0.000 2.106 272 N HA -0.112 4.629 4.740 0.002 0.000 0.188 272 N C 1.736 177.190 175.510 -0.092 0.000 1.029 272 N CA 1.677 54.718 53.050 -0.015 0.000 0.848 272 N CB -0.514 37.961 38.487 -0.021 0.000 1.007 272 N HN 0.271 nan 8.380 nan 0.000 0.423 273 V N 0.160 119.970 119.914 -0.174 0.000 2.323 273 V HA -0.101 4.020 4.120 0.002 0.000 0.244 273 V C 1.085 176.842 176.094 -0.561 0.000 1.041 273 V CA 1.274 63.308 62.300 -0.445 0.000 1.025 273 V CB -0.452 30.938 31.823 -0.721 0.000 0.656 273 V HN 0.127 nan 8.190 nan 0.000 0.451 274 F N 0.460 120.342 119.950 -0.113 0.000 2.639 274 F HA 0.400 4.928 4.527 0.002 0.000 0.300 274 F C 0.771 176.542 175.800 -0.048 0.000 1.109 274 F CA -1.477 56.471 58.000 -0.087 0.000 1.335 274 F CB -0.913 38.039 39.000 -0.080 0.000 1.014 274 F HN 0.047 nan 8.300 nan 0.000 0.537 275 I N 0.067 120.669 120.570 0.054 0.000 3.359 275 I HA 0.080 4.251 4.170 0.002 0.000 0.356 275 I C 1.244 177.385 176.117 0.040 0.000 1.184 275 I CA 0.433 61.753 61.300 0.033 0.000 1.514 275 I CB -0.948 37.046 38.000 -0.011 0.000 1.274 275 I HN 0.443 nan 8.210 nan 0.000 0.488 276 G N 2.500 111.326 108.800 0.042 0.000 2.195 276 G HA2 0.027 3.988 3.960 0.002 0.000 0.246 276 G HA3 0.027 3.988 3.960 0.002 0.000 0.246 276 G C 0.311 175.241 174.900 0.050 0.000 0.984 276 G CA 0.128 45.251 45.100 0.038 0.000 0.633 276 G HN 1.650 nan 8.290 nan 0.000 0.525 277 A N 0.000 122.858 122.820 0.064 0.000 2.304 277 A HA 0.652 4.973 4.320 0.002 0.000 0.301 277 A C 0.601 178.207 177.584 0.036 0.000 1.132 277 A CA 0.193 52.262 52.037 0.053 0.000 0.819 277 A CB 0.419 19.449 19.000 0.050 0.000 1.094 277 A HN 0.864 nan 8.150 nan 0.000 0.492 278 N N 2.158 120.884 118.700 0.044 0.000 2.160 278 N HA -0.050 4.691 4.740 0.002 0.000 0.283 278 N C -1.741 173.769 175.510 -0.000 0.000 1.363 278 N CA -0.910 52.172 53.050 0.054 0.000 0.848 278 N CB 0.486 39.062 38.487 0.149 0.000 1.127 278 N HN 0.231 nan 8.380 nan 0.000 0.493 279 P HA -0.153 nan 4.420 nan 0.000 0.218 279 P C 1.412 178.701 177.300 -0.019 0.000 1.146 279 P CA 0.573 63.675 63.100 0.003 0.000 0.813 279 P CB 0.273 31.985 31.700 0.021 0.000 0.778 280 L N -0.870 120.359 121.223 0.009 0.000 2.141 280 L HA -0.041 4.300 4.340 0.002 0.000 0.209 280 L C 2.274 178.998 176.870 -0.243 0.000 1.094 280 L CA 1.640 56.508 54.840 0.047 0.000 0.763 280 L CB -1.552 40.623 42.059 0.193 0.000 0.908 280 L HN -0.100 nan 8.230 nan 0.000 0.437 281 A N -1.704 120.813 122.820 -0.504 0.000 1.970 281 A HA -0.058 4.264 4.320 0.002 0.000 0.216 281 A C 2.227 179.470 177.584 -0.569 0.000 1.170 281 A CA 1.381 52.809 52.037 -1.016 0.000 0.645 281 A CB -0.598 17.888 19.000 -0.858 0.000 0.816 281 A HN 0.207 nan 8.150 nan 0.000 0.447 282 V N 0.306 120.034 119.914 -0.309 0.000 2.453 282 V HA -0.222 3.899 4.120 0.002 0.000 0.247 282 V C 2.214 178.207 176.094 -0.169 0.000 1.048 282 V CA 2.298 64.484 62.300 -0.190 0.000 1.049 282 V CB -0.732 31.083 31.823 -0.015 0.000 0.672 282 V HN 0.719 nan 8.190 nan 0.000 0.457 283 D N -0.095 120.213 120.400 -0.153 0.000 2.117 283 D HA -0.190 4.451 4.640 0.002 0.000 0.198 283 D C 1.996 178.167 176.300 -0.215 0.000 0.982 283 D CA 1.146 55.083 54.000 -0.105 0.000 0.828 283 D CB -0.045 40.783 40.800 0.047 0.000 0.967 283 D HN 0.273 nan 8.370 nan 0.000 0.464 284 L N -0.008 120.943 121.223 -0.453 0.000 2.046 284 L HA -0.055 4.286 4.340 0.002 0.000 0.208 284 L C 1.972 178.623 176.870 -0.365 0.000 1.077 284 L CA 1.275 55.749 54.840 -0.609 0.000 0.747 284 L CB -0.805 40.740 42.059 -0.856 0.000 0.896 284 L HN 0.151 nan 8.230 nan 0.000 0.432 285 L N 0.414 121.418 121.223 -0.366 0.000 1.997 285 L HA -0.275 4.066 4.340 0.002 0.000 0.216 285 L C 2.719 179.468 176.870 -0.202 0.000 1.074 285 L CA 2.483 57.154 54.840 -0.280 0.000 0.763 285 L CB -1.110 40.720 42.059 -0.381 0.000 0.890 285 L HN 0.670 nan 8.230 nan 0.000 0.434 286 E N -1.500 118.489 120.200 -0.351 0.000 2.347 286 E HA -0.213 4.139 4.350 0.002 0.000 0.196 286 E C 1.874 178.256 176.600 -0.363 0.000 1.008 286 E CA 0.882 56.851 56.400 -0.718 0.000 0.852 286 E CB -0.274 28.715 29.700 -1.185 0.000 0.783 286 E HN 0.463 nan 8.360 nan 0.000 0.505 287 K N 0.185 120.454 120.400 -0.219 0.000 2.228 287 K HA 0.079 4.400 4.320 0.002 0.000 0.202 287 K C 2.009 178.581 176.600 -0.046 0.000 1.051 287 K CA 1.021 57.245 56.287 -0.104 0.000 0.960 287 K CB 0.041 32.504 32.500 -0.062 0.000 0.743 287 K HN 0.178 nan 8.250 nan 0.000 0.458 288 M N 0.104 119.661 119.600 -0.071 0.000 2.287 288 M HA 0.007 4.488 4.480 0.002 0.000 0.266 288 M C 1.072 177.381 176.300 0.013 0.000 1.079 288 M CA 1.100 56.390 55.300 -0.018 0.000 1.146 288 M CB 0.330 32.890 32.600 -0.066 0.000 1.374 288 M HN 0.021 nan 8.290 nan 0.000 0.435 289 L N 0.720 121.913 121.223 -0.049 0.000 2.912 289 L HA 0.220 4.562 4.340 0.002 0.000 0.240 289 L C -0.243 176.764 176.870 0.229 0.000 1.262 289 L CA -0.668 54.136 54.840 -0.059 0.000 1.058 289 L CB -0.026 41.976 42.059 -0.094 0.000 1.383 289 L HN -0.070 nan 8.230 nan 0.000 0.512 290 V N 1.016 121.043 119.914 0.189 0.000 2.585 290 V HA -0.111 4.010 4.120 0.002 0.000 0.296 290 V C 1.337 177.618 176.094 0.312 0.000 1.035 290 V CA -0.034 62.374 62.300 0.179 0.000 1.084 290 V CB 1.654 33.532 31.823 0.091 0.000 0.953 290 V HN 0.321 nan 8.190 nan 0.000 0.483 291 L N 3.509 124.884 121.223 0.252 0.000 1.994 291 L HA -0.005 4.336 4.340 0.002 0.000 0.208 291 L C 1.325 178.240 176.870 0.075 0.000 1.071 291 L CA 1.661 56.609 54.840 0.180 0.000 0.745 291 L CB -0.511 41.612 42.059 0.108 0.000 0.892 291 L HN 0.818 nan 8.230 nan 0.000 0.431 292 D N -0.867 119.569 120.400 0.060 0.000 2.382 292 D HA -0.025 4.617 4.640 0.002 0.000 0.259 292 D C 1.441 177.788 176.300 0.078 0.000 1.224 292 D CA 0.803 54.821 54.000 0.030 0.000 0.894 292 D CB 1.220 42.030 40.800 0.017 0.000 1.127 292 D HN 0.429 nan 8.370 nan 0.000 0.487 293 S N 2.832 118.587 115.700 0.092 0.000 2.419 293 S HA -0.182 4.289 4.470 0.002 0.000 0.233 293 S C 1.202 175.886 174.600 0.141 0.000 1.016 293 S CA 0.676 58.968 58.200 0.153 0.000 0.974 293 S CB 0.052 63.387 63.200 0.225 0.000 0.786 293 S HN 0.443 nan 8.310 nan 0.000 0.492 294 D N 1.547 122.017 120.400 0.117 0.000 2.263 294 D HA 0.011 4.652 4.640 0.002 0.000 0.208 294 D C 1.543 177.888 176.300 0.076 0.000 0.971 294 D CA 0.865 54.922 54.000 0.096 0.000 0.867 294 D CB -0.037 40.808 40.800 0.076 0.000 0.929 294 D HN 0.384 nan 8.370 nan 0.000 0.492 295 K N 0.229 120.673 120.400 0.075 0.000 2.358 295 K HA 0.151 4.472 4.320 0.002 0.000 0.197 295 K C 0.580 177.223 176.600 0.072 0.000 1.025 295 K CA -0.160 56.165 56.287 0.062 0.000 1.104 295 K CB 0.945 33.475 32.500 0.050 0.000 0.855 295 K HN 0.084 nan 8.250 nan 0.000 0.531 296 R N 1.002 121.561 120.500 0.098 0.000 2.490 296 R HA 0.225 4.566 4.340 0.002 0.000 0.280 296 R C 0.449 176.803 176.300 0.090 0.000 1.077 296 R CA -0.315 55.850 56.100 0.109 0.000 1.065 296 R CB 0.731 31.129 30.300 0.162 0.000 1.003 296 R HN 0.062 nan 8.270 nan 0.000 0.470 297 I N 2.079 122.697 120.570 0.079 0.000 2.872 297 I HA -0.085 4.086 4.170 0.002 0.000 0.291 297 I C 0.769 176.941 176.117 0.092 0.000 1.216 297 I CA 0.581 61.928 61.300 0.078 0.000 1.424 297 I CB 0.799 38.841 38.000 0.070 0.000 1.351 297 I HN 0.725 nan 8.210 nan 0.000 0.592 298 T N 3.587 118.196 114.554 0.091 0.000 2.881 298 T HA 0.450 4.801 4.350 0.002 0.000 0.278 298 T C 1.038 175.804 174.700 0.110 0.000 0.982 298 T CA -0.205 61.957 62.100 0.103 0.000 0.989 298 T CB 1.623 70.544 68.868 0.088 0.000 1.058 298 T HN 0.700 nan 8.240 nan 0.000 0.529 299 A N 1.045 123.945 122.820 0.134 0.000 1.908 299 A HA 0.135 4.457 4.320 0.002 0.000 0.218 299 A C 2.614 180.225 177.584 0.045 0.000 1.181 299 A CA 1.964 54.042 52.037 0.068 0.000 0.627 299 A CB -1.559 17.456 19.000 0.025 0.000 0.818 299 A HN 1.243 nan 8.150 nan 0.000 0.445 300 A N -0.906 121.954 122.820 0.068 0.000 1.898 300 A HA -0.178 4.143 4.320 0.002 0.000 0.216 300 A C 2.119 179.752 177.584 0.081 0.000 1.181 300 A CA 1.596 53.675 52.037 0.071 0.000 0.620 300 A CB -0.545 18.501 19.000 0.077 0.000 0.819 300 A HN 0.642 nan 8.150 nan 0.000 0.442 301 Q N -0.650 119.202 119.800 0.086 0.000 2.124 301 Q HA -0.081 4.260 4.340 0.002 0.000 0.202 301 Q C 2.368 178.443 176.000 0.124 0.000 0.977 301 Q CA 1.350 57.209 55.803 0.093 0.000 0.850 301 Q CB -0.359 28.432 28.738 0.089 0.000 0.901 301 Q HN 0.686 nan 8.270 nan 0.000 0.429 302 A N 0.653 123.555 122.820 0.137 0.000 1.930 302 A HA -0.111 4.211 4.320 0.002 0.000 0.217 302 A C 1.987 179.755 177.584 0.306 0.000 1.175 302 A CA 0.876 53.042 52.037 0.215 0.000 0.627 302 A CB -0.509 18.595 19.000 0.173 0.000 0.815 302 A HN 0.289 nan 8.150 nan 0.000 0.443 303 L N -0.970 120.335 121.223 0.136 0.000 2.275 303 L HA -0.126 4.216 4.340 0.002 0.000 0.215 303 L C 2.661 179.459 176.870 -0.121 0.000 1.119 303 L CA 0.819 55.711 54.840 0.086 0.000 0.790 303 L CB -0.257 41.831 42.059 0.049 0.000 0.919 303 L HN 0.436 nan 8.230 nan 0.000 0.443 304 A N -2.249 120.481 122.820 -0.150 0.000 2.251 304 A HA -0.044 4.277 4.320 0.002 0.000 0.209 304 A C 0.971 178.538 177.584 -0.028 0.000 1.187 304 A CA -0.096 51.756 52.037 -0.307 0.000 0.823 304 A CB -0.515 18.437 19.000 -0.080 0.000 0.846 304 A HN 0.303 nan 8.150 nan 0.000 0.486 305 H N -0.044 119.067 119.070 0.067 0.000 2.707 305 H HA 0.338 4.895 4.556 0.002 0.000 0.359 305 H C 1.324 176.695 175.328 0.072 0.000 1.113 305 H CA 0.483 56.578 56.048 0.078 0.000 1.422 305 H CB 1.242 31.061 29.762 0.095 0.000 1.443 305 H HN 0.121 nan 8.280 nan 0.000 0.591 306 A N 4.808 127.514 122.820 -0.189 0.000 2.121 306 A HA -0.212 4.109 4.320 0.002 0.000 0.218 306 A C 1.887 179.543 177.584 0.120 0.000 1.154 306 A CA 0.852 52.868 52.037 -0.036 0.000 0.679 306 A CB -0.788 18.124 19.000 -0.148 0.000 0.795 306 A HN 0.823 nan 8.150 nan 0.000 0.458 307 Y N -0.397 119.957 120.300 0.091 0.000 2.333 307 Y HA -0.122 4.429 4.550 0.002 0.000 0.290 307 Y C 0.801 176.538 175.900 -0.272 0.000 1.144 307 Y CA 1.069 59.041 58.100 -0.213 0.000 1.228 307 Y CB -0.293 37.844 38.460 -0.538 0.000 0.985 307 Y HN 0.337 nan 8.280 nan 0.000 0.542 308 F N -1.116 118.946 119.950 0.188 0.000 2.750 308 F HA 0.383 4.911 4.527 0.002 0.000 0.297 308 F C 1.805 177.655 175.800 0.084 0.000 1.138 308 F CA 0.056 58.129 58.000 0.122 0.000 1.346 308 F CB -0.327 38.833 39.000 0.265 0.000 0.965 308 F HN 0.031 nan 8.300 nan 0.000 0.514 309 A N 0.188 123.098 122.820 0.150 0.000 1.978 309 A HA -0.263 4.058 4.320 0.002 0.000 0.220 309 A C 2.266 179.854 177.584 0.008 0.000 1.170 309 A CA 1.788 53.882 52.037 0.095 0.000 0.636 309 A CB -0.492 18.529 19.000 0.035 0.000 0.810 309 A HN 0.522 nan 8.150 nan 0.000 0.448 310 Q N -2.110 117.633 119.800 -0.095 0.000 2.167 310 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 310 Q C 1.374 177.073 176.000 -0.502 0.000 0.970 310 Q CA 1.765 57.367 55.803 -0.335 0.000 0.855 310 Q CB -0.112 28.325 28.738 -0.503 0.000 0.911 310 Q HN 0.826 nan 8.270 nan 0.000 0.438 311 Y N -1.878 118.315 120.300 -0.178 0.000 2.535 311 Y HA 0.113 4.664 4.550 0.002 0.000 0.266 311 Y C 0.602 176.253 175.900 -0.416 0.000 1.088 311 Y CA -0.253 57.597 58.100 -0.416 0.000 1.285 311 Y CB 0.179 38.133 38.460 -0.844 0.000 1.166 311 Y HN 0.155 nan 8.280 nan 0.000 0.525 312 H N 1.505 120.485 119.070 -0.151 0.000 2.928 312 H HA 0.191 4.748 4.556 0.002 0.000 0.338 312 H C -0.955 174.428 175.328 0.091 0.000 1.047 312 H CA 0.205 56.299 56.048 0.076 0.000 1.435 312 H CB 0.413 30.293 29.762 0.197 0.000 1.428 312 H HN 0.049 nan 8.280 nan 0.000 0.590 313 D N 6.167 126.387 120.400 -0.300 0.000 2.319 313 D HA 0.136 4.777 4.640 0.002 0.000 0.237 313 D C -2.166 173.974 176.300 -0.265 0.000 1.353 313 D CA -1.719 52.109 54.000 -0.286 0.000 0.992 313 D CB 1.366 42.127 40.800 -0.065 0.000 1.368 313 D HN 0.344 nan 8.370 nan 0.000 0.564 314 P HA -0.087 nan 4.420 nan 0.000 0.219 314 P C 0.458 177.756 177.300 -0.004 0.000 1.146 314 P CA 0.819 63.867 63.100 -0.087 0.000 0.808 314 P CB 0.485 32.174 31.700 -0.019 0.000 0.779 315 D N -0.725 119.661 120.400 -0.023 0.000 2.349 315 D HA -0.047 4.594 4.640 0.002 0.000 0.224 315 D C 0.434 176.747 176.300 0.022 0.000 1.029 315 D CA 0.847 54.851 54.000 0.007 0.000 0.879 315 D CB -0.095 40.704 40.800 -0.002 0.000 0.906 315 D HN 0.203 nan 8.370 nan 0.000 0.528 316 D N 0.429 120.848 120.400 0.032 0.000 2.837 316 D HA 0.063 4.704 4.640 0.002 0.000 0.340 316 D C -0.676 175.681 176.300 0.094 0.000 1.451 316 D CA -0.141 53.890 54.000 0.053 0.000 0.798 316 D CB 0.069 40.898 40.800 0.047 0.000 1.169 316 D HN -0.087 nan 8.370 nan 0.000 0.449 317 E N 1.522 121.786 120.200 0.107 0.000 3.651 317 E HA 0.226 4.577 4.350 0.002 0.000 0.220 317 E C -2.392 174.297 176.600 0.150 0.000 1.222 317 E CA -1.512 54.969 56.400 0.136 0.000 1.114 317 E CB 1.534 31.322 29.700 0.146 0.000 1.278 317 E HN 0.226 nan 8.360 nan 0.000 0.412 318 P HA 0.109 nan 4.420 nan 0.000 0.274 318 P C -0.126 177.337 177.300 0.272 0.000 1.246 318 P CA -0.304 62.919 63.100 0.204 0.000 0.795 318 P CB 1.223 33.042 31.700 0.198 0.000 1.006 319 V N 0.200 120.246 119.914 0.219 0.000 2.881 319 V HA 0.594 4.716 4.120 0.002 0.000 0.316 319 V C 0.472 176.620 176.094 0.091 0.000 1.070 319 V CA -0.901 61.474 62.300 0.126 0.000 0.976 319 V CB 1.590 33.448 31.823 0.057 0.000 1.038 319 V HN 0.794 nan 8.190 nan 0.000 0.446 320 A N 1.831 124.488 122.820 -0.272 0.000 2.322 320 A HA 0.498 4.819 4.320 0.002 0.000 0.269 320 A C -0.092 177.462 177.584 -0.051 0.000 1.094 320 A CA -0.512 51.281 52.037 -0.407 0.000 0.807 320 A CB 0.118 18.535 19.000 -0.970 0.000 1.047 320 A HN 0.829 nan 8.150 nan 0.000 0.487 321 D N 1.420 121.844 120.400 0.040 0.000 2.361 321 D HA 0.262 4.904 4.640 0.002 0.000 0.239 321 D C -2.172 174.289 176.300 0.267 0.000 1.200 321 D CA -0.534 53.546 54.000 0.134 0.000 0.915 321 D CB 0.030 40.899 40.800 0.116 0.000 1.170 321 D HN 0.313 nan 8.370 nan 0.000 0.444 322 P HA -0.014 nan 4.420 nan 0.000 0.267 322 P C -0.837 176.578 177.300 0.191 0.000 1.205 322 P CA -0.016 63.182 63.100 0.163 0.000 0.765 322 P CB 0.033 31.793 31.700 0.099 0.000 0.828 323 Y N 2.960 123.179 120.300 -0.136 0.000 2.335 323 Y HA 0.270 4.821 4.550 0.002 0.000 0.339 323 Y C -0.070 175.750 175.900 -0.134 0.000 0.987 323 Y CA -1.362 56.511 58.100 -0.378 0.000 1.140 323 Y CB 0.679 38.798 38.460 -0.568 0.000 1.173 323 Y HN 0.252 nan 8.280 nan 0.000 0.486 324 D N 5.049 125.154 120.400 -0.490 0.000 2.374 324 D HA 0.090 4.731 4.640 0.002 0.000 0.240 324 D C -0.115 175.834 176.300 -0.586 0.000 1.229 324 D CA 0.338 54.112 54.000 -0.377 0.000 0.895 324 D CB 0.674 41.399 40.800 -0.126 0.000 1.046 324 D HN 0.763 nan 8.370 nan 0.000 0.498 325 Q N 1.575 121.075 119.800 -0.501 0.000 2.222 325 Q HA 0.028 4.369 4.340 0.002 0.000 0.206 325 Q C 1.576 177.331 176.000 -0.409 0.000 0.877 325 Q CA -0.121 55.387 55.803 -0.492 0.000 0.958 325 Q CB 0.400 28.922 28.738 -0.360 0.000 1.075 325 Q HN 0.526 nan 8.270 nan 0.000 0.483 326 S N 0.343 115.943 115.700 -0.167 0.000 2.442 326 S HA -0.189 4.282 4.470 0.002 0.000 0.236 326 S C 1.735 176.322 174.600 -0.022 0.000 1.007 326 S CA 0.748 58.896 58.200 -0.086 0.000 0.965 326 S CB -0.652 62.541 63.200 -0.012 0.000 0.773 326 S HN 0.602 nan 8.310 nan 0.000 0.504 327 F N 2.141 122.151 119.950 0.100 0.000 2.216 327 F HA 0.102 4.631 4.527 0.003 0.000 0.300 327 F C 2.052 178.008 175.800 0.261 0.000 1.085 327 F CA 1.114 59.264 58.000 0.249 0.000 1.326 327 F CB -0.917 38.363 39.000 0.467 0.000 1.027 327 F HN 0.017 nan 8.300 nan 0.000 0.497 328 E N 1.360 121.079 120.200 -0.802 0.000 2.136 328 E HA -0.234 4.117 4.350 0.002 0.000 0.202 328 E C 2.408 178.941 176.600 -0.113 0.000 1.019 328 E CA 1.880 57.981 56.400 -0.499 0.000 0.819 328 E CB -0.779 28.603 29.700 -0.530 0.000 0.739 328 E HN 0.646 nan 8.360 nan 0.000 0.458 329 S N -0.491 115.168 115.700 -0.068 0.000 2.522 329 S HA 0.048 4.520 4.470 0.002 0.000 0.227 329 S C 0.995 175.638 174.600 0.071 0.000 0.986 329 S CA 0.011 58.207 58.200 -0.007 0.000 0.929 329 S CB 0.167 63.352 63.200 -0.025 0.000 0.769 329 S HN 0.012 nan 8.310 nan 0.000 0.529 330 R N 1.535 122.134 120.500 0.164 0.000 2.457 330 R HA 0.404 4.745 4.340 0.002 0.000 0.284 330 R C -1.247 175.212 176.300 0.264 0.000 1.024 330 R CA -0.415 55.792 56.100 0.179 0.000 1.025 330 R CB 0.499 30.891 30.300 0.154 0.000 1.063 330 R HN 0.255 nan 8.270 nan 0.000 0.493 331 D N 3.222 123.708 120.400 0.143 0.000 2.464 331 D HA 0.240 4.882 4.640 0.002 0.000 0.243 331 D C -0.623 175.709 176.300 0.052 0.000 1.104 331 D CA -0.355 53.737 54.000 0.153 0.000 0.883 331 D CB 1.209 42.063 40.800 0.090 0.000 1.050 331 D HN -0.013 nan 8.370 nan 0.000 0.524 332 L N 1.145 122.396 121.223 0.048 0.000 2.313 332 L HA 0.491 4.833 4.340 0.002 0.000 0.268 332 L C 0.138 176.941 176.870 -0.113 0.000 1.010 332 L CA -0.853 53.824 54.840 -0.273 0.000 0.814 332 L CB 1.350 42.764 42.059 -1.075 0.000 1.304 332 L HN 0.165 nan 8.230 nan 0.000 0.441 333 L N 1.861 122.982 121.223 -0.170 0.000 2.436 333 L HA 0.228 4.569 4.340 0.002 0.000 0.265 333 L C 1.561 178.432 176.870 0.001 0.000 1.168 333 L CA -0.258 54.550 54.840 -0.053 0.000 0.815 333 L CB 0.365 42.380 42.059 -0.073 0.000 1.109 333 L HN 0.582 nan 8.230 nan 0.000 0.462 334 I N 0.613 121.251 120.570 0.112 0.000 2.145 334 I HA -0.321 3.850 4.170 0.002 0.000 0.244 334 I C 1.725 177.875 176.117 0.054 0.000 1.075 334 I CA 1.428 62.835 61.300 0.179 0.000 1.332 334 I CB -0.221 37.853 38.000 0.125 0.000 1.033 334 I HN 0.764 nan 8.210 nan 0.000 0.410 335 D N 0.560 120.934 120.400 -0.043 0.000 2.221 335 D HA -0.166 4.476 4.640 0.002 0.000 0.204 335 D C 2.116 178.339 176.300 -0.128 0.000 0.982 335 D CA 1.102 55.037 54.000 -0.109 0.000 0.857 335 D CB -0.098 40.643 40.800 -0.099 0.000 0.934 335 D HN 0.476 nan 8.370 nan 0.000 0.475 336 E N -0.783 119.315 120.200 -0.170 0.000 2.076 336 E HA -0.112 4.240 4.350 0.002 0.000 0.190 336 E C 2.131 178.552 176.600 -0.297 0.000 0.979 336 E CA 0.485 56.716 56.400 -0.282 0.000 0.807 336 E CB -0.147 29.306 29.700 -0.411 0.000 0.761 336 E HN 0.416 nan 8.360 nan 0.000 0.454 337 W N 1.778 123.015 121.300 -0.105 0.000 2.363 337 W HA -0.139 4.522 4.660 0.002 0.000 0.296 337 W C 2.476 178.985 176.519 -0.017 0.000 1.212 337 W CA 0.722 58.003 57.345 -0.107 0.000 1.260 337 W CB 0.015 29.489 29.460 0.024 0.000 1.131 337 W HN 0.011 nan 8.180 nan 0.000 0.530 338 K N 0.462 120.918 120.400 0.094 0.000 2.009 338 K HA -0.237 4.085 4.320 0.002 0.000 0.210 338 K C 2.383 179.036 176.600 0.088 0.000 1.049 338 K CA 1.974 58.118 56.287 -0.238 0.000 0.929 338 K CB -0.644 31.423 32.500 -0.722 0.000 0.714 338 K HN -0.025 nan 8.250 nan 0.000 0.440 339 S N 0.438 116.146 115.700 0.014 0.000 2.359 339 S HA -0.131 4.340 4.470 0.002 0.000 0.224 339 S C 1.974 176.651 174.600 0.128 0.000 1.035 339 S CA 1.385 59.622 58.200 0.062 0.000 1.018 339 S CB -0.371 62.813 63.200 -0.027 0.000 0.876 339 S HN 0.383 nan 8.310 nan 0.000 0.448 340 L N 0.688 121.940 121.223 0.049 0.000 2.042 340 L HA -0.122 4.220 4.340 0.002 0.000 0.210 340 L C 2.842 179.891 176.870 0.298 0.000 1.076 340 L CA 1.806 56.676 54.840 0.050 0.000 0.749 340 L CB -1.183 40.690 42.059 -0.311 0.000 0.893 340 L HN 0.369 nan 8.230 nan 0.000 0.432 341 T N -1.529 113.287 114.554 0.437 0.000 2.746 341 T HA -0.244 4.108 4.350 0.002 0.000 0.267 341 T C 1.693 176.624 174.700 0.384 0.000 1.039 341 T CA 1.289 63.731 62.100 0.570 0.000 1.142 341 T CB -0.401 68.922 68.868 0.758 0.000 0.866 341 T HN 0.243 nan 8.240 nan 0.000 0.444 342 Y N 2.664 123.056 120.300 0.154 0.000 2.081 342 Y HA -0.224 4.327 4.550 0.002 0.000 0.280 342 Y C 2.091 177.924 175.900 -0.112 0.000 1.163 342 Y CA 1.547 59.480 58.100 -0.278 0.000 1.135 342 Y CB -0.607 37.654 38.460 -0.332 0.000 0.970 342 Y HN 0.176 nan 8.280 nan 0.000 0.498 343 D N -0.046 120.360 120.400 0.009 0.000 2.133 343 D HA -0.189 4.452 4.640 0.002 0.000 0.195 343 D C 1.994 178.285 176.300 -0.014 0.000 0.997 343 D CA 1.654 55.638 54.000 -0.027 0.000 0.840 343 D CB -0.263 40.577 40.800 0.066 0.000 0.947 343 D HN 0.467 nan 8.370 nan 0.000 0.452 344 E N 0.359 120.605 120.200 0.077 0.000 2.150 344 E HA -0.068 4.284 4.350 0.002 0.000 0.193 344 E C 2.455 179.091 176.600 0.060 0.000 0.985 344 E CA 0.169 56.626 56.400 0.096 0.000 0.814 344 E CB -0.090 29.689 29.700 0.133 0.000 0.752 344 E HN 0.189 nan 8.360 nan 0.000 0.466 345 V N 1.744 121.644 119.914 -0.023 0.000 2.307 345 V HA -0.223 3.898 4.120 0.002 0.000 0.245 345 V C 2.335 178.397 176.094 -0.054 0.000 1.045 345 V CA 1.176 63.440 62.300 -0.059 0.000 1.024 345 V CB -0.332 31.396 31.823 -0.158 0.000 0.651 345 V HN 0.205 nan 8.190 nan 0.000 0.449 346 I N 1.224 121.672 120.570 -0.202 0.000 2.353 346 I HA -0.125 4.046 4.170 0.002 0.000 0.248 346 I C 2.526 178.631 176.117 -0.021 0.000 1.119 346 I CA 2.067 63.267 61.300 -0.167 0.000 1.417 346 I CB -1.320 36.492 38.000 -0.313 0.000 1.078 346 I HN 0.539 nan 8.210 nan 0.000 0.421 347 S N 0.252 115.958 115.700 0.010 0.000 2.607 347 S HA -0.054 4.417 4.470 0.002 0.000 0.224 347 S C 0.767 175.418 174.600 0.085 0.000 0.969 347 S CA -0.393 57.832 58.200 0.041 0.000 0.927 347 S CB -0.999 62.227 63.200 0.042 0.000 0.772 347 S HN 0.227 nan 8.310 nan 0.000 0.533 348 F N 2.860 122.807 119.950 -0.005 0.000 2.578 348 F HA 0.405 4.933 4.527 0.002 0.000 0.381 348 F C -0.392 175.421 175.800 0.022 0.000 1.069 348 F CA -0.362 57.648 58.000 0.017 0.000 1.231 348 F CB 0.602 39.618 39.000 0.026 0.000 1.086 348 F HN -0.072 nan 8.300 nan 0.000 0.564 349 V N 8.687 128.109 119.914 -0.821 0.000 2.444 349 V HA 0.338 4.460 4.120 0.002 0.000 0.294 349 V C -1.912 173.550 176.094 -1.055 0.000 1.022 349 V CA -1.658 60.239 62.300 -0.673 0.000 0.850 349 V CB 1.383 33.017 31.823 -0.314 0.000 0.992 349 V HN 0.692 nan 8.190 nan 0.000 0.426 350 P HA 0.209 nan 4.420 nan 0.000 0.272 350 P C -2.030 175.151 177.300 -0.199 0.000 1.230 350 P CA -1.247 61.605 63.100 -0.413 0.000 0.788 350 P CB 0.319 32.019 31.700 -0.000 0.000 0.949 351 P HA -0.109 nan 4.420 nan 0.000 0.218 351 P C -1.325 175.966 177.300 -0.015 0.000 1.152 351 P CA 1.483 64.580 63.100 -0.005 0.000 0.857 351 P CB -2.100 29.642 31.700 0.069 0.000 0.787 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 352 P CB 0.000 31.686 31.700 -0.023 0.000 0.726