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 2hxh_1_C DATA FIRST_RESID 4 DATA SEQUENCE ASVKVAVRVR PFNSREMSRD SKCIIQMSGS TTTIVNPKQP KETPKSFSFD DATA SEQUENCE YSYWSHTSPE DINYASQKQV YRDIGEEMLQ HAFEGYNVCI FAYGQTGAGK DATA SEQUENCE SYTMMGKQEK DQQGIIPQLC EDLFSRINDT TNDNMSYSVE VSYMEIYCER DATA SEQUENCE VRDLLNPKNK GNLRVREHPL LGPYVEDLSK LAVTSYNDIQ DLMDSGNKAR DATA SEQUENCE TVAATNMNET SSRSHAVFNI IFTQKRHDAE TNITTEKVSK ISLVDLAGSE DATA SEQUENCE RAXXXXXKGT RLKEGANINK SLTTLGKVIS ALAEMDXXXX XXXXXXXXXX DATA SEQUENCE IPYRDSVLTW LLRENLGGNS RTAMVAALSP ADINYDETLS TLRYADRAK 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.569 177.584 -0.025 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 4 A CB 0.000 19.008 19.000 0.013 0.000 0.831 5 S N 0.288 115.972 115.700 -0.026 0.000 2.489 5 S HA 0.269 4.739 4.470 -0.000 0.000 0.228 5 S C 0.378 174.977 174.600 -0.001 0.000 0.995 5 S CA 1.105 59.283 58.200 -0.037 0.000 0.934 5 S CB -0.064 63.121 63.200 -0.025 0.000 0.771 5 S HN 1.422 nan 8.310 nan 0.000 0.522 6 V N 1.550 121.474 119.914 0.017 0.000 2.532 6 V HA 0.466 4.586 4.120 -0.000 0.000 0.294 6 V C -0.737 175.392 176.094 0.058 0.000 1.036 6 V CA -0.723 61.602 62.300 0.042 0.000 0.876 6 V CB 1.889 33.730 31.823 0.029 0.000 1.012 6 V HN 0.214 nan 8.190 nan 0.000 0.432 7 K N 3.169 123.621 120.400 0.088 0.000 2.259 7 K HA 0.860 5.180 4.320 -0.000 0.000 0.252 7 K C -1.406 175.278 176.600 0.141 0.000 0.936 7 K CA -0.679 55.681 56.287 0.122 0.000 0.810 7 K CB 2.561 35.156 32.500 0.159 0.000 1.143 7 K HN 0.429 nan 8.250 nan 0.000 0.427 8 V N 1.802 121.810 119.914 0.157 0.000 2.588 8 V HA 0.676 4.796 4.120 -0.000 0.000 0.304 8 V C -0.860 175.313 176.094 0.132 0.000 1.042 8 V CA -0.834 61.546 62.300 0.132 0.000 0.877 8 V CB 1.596 33.505 31.823 0.144 0.000 0.996 8 V HN 0.919 nan 8.190 nan 0.000 0.425 9 A N 3.901 126.750 122.820 0.050 0.000 2.435 9 A HA 0.982 5.302 4.320 -0.000 0.000 0.304 9 A C -0.770 176.723 177.584 -0.153 0.000 1.064 9 A CA -0.607 51.440 52.037 0.017 0.000 0.727 9 A CB 2.186 21.308 19.000 0.203 0.000 1.284 9 A HN 1.512 nan 8.150 nan 0.000 0.415 10 V N -0.776 118.998 119.914 -0.233 0.000 2.815 10 V HA 0.931 5.051 4.120 -0.000 0.000 0.314 10 V C -0.353 175.767 176.094 0.044 0.000 1.064 10 V CA -0.932 61.243 62.300 -0.209 0.000 0.952 10 V CB 1.772 33.339 31.823 -0.427 0.000 1.020 10 V HN 1.072 nan 8.190 nan 0.000 0.439 11 R N 1.955 122.499 120.500 0.073 0.000 2.515 11 R HA 0.705 5.045 4.340 -0.000 0.000 0.291 11 R C -2.106 174.221 176.300 0.045 0.000 1.046 11 R CA -0.473 55.706 56.100 0.131 0.000 0.914 11 R CB 2.320 32.709 30.300 0.148 0.000 1.191 11 R HN 0.859 nan 8.270 nan 0.000 0.435 12 V N 5.515 125.444 119.914 0.026 0.000 2.472 12 V HA 0.540 4.660 4.120 -0.000 0.000 0.290 12 V C -0.135 175.869 176.094 -0.151 0.000 1.037 12 V CA -0.497 61.771 62.300 -0.054 0.000 0.908 12 V CB 1.322 33.117 31.823 -0.046 0.000 0.985 12 V HN 0.874 nan 8.190 nan 0.000 0.454 13 R N 5.949 126.369 120.500 -0.133 0.000 2.705 13 R HA 0.742 5.082 4.340 -0.000 0.000 0.246 13 R C -2.718 173.490 176.300 -0.153 0.000 1.142 13 R CA -1.996 54.008 56.100 -0.160 0.000 1.114 13 R CB 0.531 30.747 30.300 -0.142 0.000 1.256 13 R HN 0.409 nan 8.270 nan 0.000 0.536 14 P HA 0.107 nan 4.420 nan 0.000 0.276 14 P C -0.824 176.379 177.300 -0.162 0.000 1.261 14 P CA -0.427 62.473 63.100 -0.333 0.000 0.800 14 P CB 0.257 31.790 31.700 -0.277 0.000 1.066 15 F N 0.763 120.687 119.950 -0.044 0.000 2.595 15 F HA 0.083 4.610 4.527 -0.000 0.000 0.359 15 F C 1.553 177.336 175.800 -0.029 0.000 1.147 15 F CA 0.775 58.786 58.000 0.019 0.000 1.341 15 F CB -0.288 38.732 39.000 0.033 0.000 1.104 15 F HN 0.348 nan 8.300 nan 0.000 0.603 16 N N -0.726 118.097 118.700 0.205 0.000 2.671 16 N HA 0.219 4.958 4.740 -0.000 0.000 0.303 16 N C 0.639 176.192 175.510 0.072 0.000 1.277 16 N CA -0.308 52.794 53.050 0.086 0.000 0.933 16 N CB 0.351 38.867 38.487 0.049 0.000 1.190 16 N HN 0.410 nan 8.380 nan 0.000 0.600 17 S N -0.828 114.891 115.700 0.033 0.000 2.368 17 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 17 S C 1.740 176.346 174.600 0.010 0.000 1.030 17 S CA 1.208 59.418 58.200 0.016 0.000 0.999 17 S CB -0.380 62.823 63.200 0.006 0.000 0.844 17 S HN 0.593 nan 8.310 nan 0.000 0.459 18 R N 0.514 121.025 120.500 0.018 0.000 2.091 18 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 18 R C 2.137 178.441 176.300 0.007 0.000 1.136 18 R CA 2.018 58.126 56.100 0.013 0.000 0.959 18 R CB -0.300 30.013 30.300 0.021 0.000 0.856 18 R HN 0.532 nan 8.270 nan 0.000 0.437 19 E N -0.163 120.054 120.200 0.028 0.000 2.150 19 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 19 E C 2.073 178.599 176.600 -0.124 0.000 0.985 19 E CA 1.527 57.928 56.400 0.001 0.000 0.814 19 E CB -0.030 29.757 29.700 0.145 0.000 0.752 19 E HN 0.400 nan 8.360 nan 0.000 0.466 20 M N 0.466 120.010 119.600 -0.094 0.000 2.099 20 M HA -0.139 4.340 4.480 -0.000 0.000 0.262 20 M C 2.484 178.723 176.300 -0.102 0.000 1.067 20 M CA 1.586 56.805 55.300 -0.135 0.000 1.124 20 M CB -0.270 32.292 32.600 -0.062 0.000 1.353 20 M HN 0.090 nan 8.290 nan 0.000 0.410 21 S N -0.351 115.314 115.700 -0.058 0.000 2.507 21 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 21 S C 1.790 176.363 174.600 -0.046 0.000 0.988 21 S CA 0.893 59.067 58.200 -0.043 0.000 0.944 21 S CB -0.275 62.910 63.200 -0.025 0.000 0.762 21 S HN 0.306 nan 8.310 nan 0.000 0.526 22 R N 1.061 121.525 120.500 -0.060 0.000 2.334 22 R HA 0.198 4.538 4.340 -0.000 0.000 0.212 22 R C -0.344 175.910 176.300 -0.077 0.000 0.897 22 R CA 0.288 56.358 56.100 -0.051 0.000 1.056 22 R CB -0.425 29.857 30.300 -0.031 0.000 1.046 22 R HN 0.243 nan 8.270 nan 0.000 0.513 23 D N 0.304 120.629 120.400 -0.125 0.000 2.723 23 D HA -0.161 4.479 4.640 -0.000 0.000 0.236 23 D C -0.944 175.256 176.300 -0.166 0.000 1.138 23 D CA 1.025 54.934 54.000 -0.152 0.000 0.676 23 D CB -1.369 39.380 40.800 -0.087 0.000 1.069 23 D HN 0.179 nan 8.370 nan 0.000 0.430 24 S N 0.102 115.668 115.700 -0.225 0.000 2.568 24 S HA 0.184 4.654 4.470 -0.000 0.000 0.282 24 S C 0.758 175.282 174.600 -0.126 0.000 1.338 24 S CA -0.109 58.010 58.200 -0.136 0.000 1.045 24 S CB 1.492 64.659 63.200 -0.057 0.000 0.873 24 S HN 0.109 nan 8.310 nan 0.000 0.516 25 K N 0.796 121.239 120.400 0.072 0.000 2.098 25 K HA 0.368 4.688 4.320 -0.000 0.000 0.261 25 K C -0.307 176.503 176.600 0.350 0.000 0.987 25 K CA -0.611 55.784 56.287 0.180 0.000 0.916 25 K CB 0.941 33.512 32.500 0.119 0.000 1.039 25 K HN 0.691 nan 8.250 nan 0.000 0.455 26 C N 4.393 123.937 119.300 0.406 0.000 2.514 26 C HA 0.422 4.882 4.460 -0.000 0.000 0.392 26 C C 1.348 176.428 174.990 0.150 0.000 1.294 26 C CA -0.567 58.590 59.018 0.231 0.000 1.957 26 C CB -1.534 26.249 27.740 0.071 0.000 2.541 26 C HN 0.861 nan 8.230 nan 0.000 0.569 27 I N 4.268 124.913 120.570 0.125 0.000 4.154 27 I HA 0.464 4.634 4.170 -0.000 0.000 0.334 27 I C -0.312 175.886 176.117 0.136 0.000 1.371 27 I CA 0.110 61.491 61.300 0.135 0.000 1.110 27 I CB -0.184 37.919 38.000 0.172 0.000 1.085 27 I HN 0.321 nan 8.210 nan 0.000 0.398 28 I N 2.743 123.381 120.570 0.114 0.000 2.404 28 I HA 0.509 4.679 4.170 -0.000 0.000 0.293 28 I C -0.546 175.693 176.117 0.203 0.000 0.992 28 I CA -0.127 61.267 61.300 0.157 0.000 1.149 28 I CB 1.764 39.852 38.000 0.147 0.000 1.315 28 I HN 0.273 nan 8.210 nan 0.000 0.446 29 Q N 6.263 126.135 119.800 0.120 0.000 2.421 29 Q HA 0.672 5.012 4.340 -0.000 0.000 0.280 29 Q C -1.105 174.864 176.000 -0.053 0.000 1.085 29 Q CA -0.738 55.027 55.803 -0.064 0.000 0.807 29 Q CB 3.668 32.343 28.738 -0.106 0.000 1.405 29 Q HN 0.566 nan 8.270 nan 0.000 0.419 30 M N 0.638 120.096 119.600 -0.238 0.000 2.572 30 M HA 0.558 5.037 4.480 -0.000 0.000 0.299 30 M C -0.779 175.431 176.300 -0.150 0.000 1.205 30 M CA -0.787 54.456 55.300 -0.095 0.000 0.876 30 M CB 2.730 35.363 32.600 0.055 0.000 1.728 30 M HN 0.552 nan 8.290 nan 0.000 0.458 31 S N 0.783 116.447 115.700 -0.060 0.000 2.626 31 S HA 0.664 5.134 4.470 -0.000 0.000 0.275 31 S C -0.032 174.551 174.600 -0.028 0.000 1.175 31 S CA 0.439 58.600 58.200 -0.064 0.000 0.982 31 S CB 1.003 64.162 63.200 -0.068 0.000 1.093 31 S HN 1.209 nan 8.310 nan 0.000 0.472 32 G N 4.285 113.074 108.800 -0.019 0.000 2.629 32 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.313 32 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.313 32 G C 0.939 175.833 174.900 -0.011 0.000 1.217 32 G CA 0.665 45.756 45.100 -0.015 0.000 0.994 32 G HN 1.363 nan 8.290 nan 0.000 0.549 33 S N 0.811 116.493 115.700 -0.030 0.000 2.575 33 S HA 0.342 4.812 4.470 -0.000 0.000 0.215 33 S C 0.771 175.389 174.600 0.030 0.000 0.966 33 S CA 1.083 59.267 58.200 -0.027 0.000 0.911 33 S CB 0.351 63.501 63.200 -0.082 0.000 0.780 33 S HN 0.779 nan 8.310 nan 0.000 0.514 34 T N 2.876 117.442 114.554 0.019 0.000 2.837 34 T HA 0.404 4.754 4.350 -0.000 0.000 0.285 34 T C -0.169 174.594 174.700 0.105 0.000 0.984 34 T CA -0.059 62.065 62.100 0.039 0.000 1.049 34 T CB 1.431 70.292 68.868 -0.012 0.000 0.947 34 T HN -0.050 nan 8.240 nan 0.000 0.472 35 T N 3.068 117.738 114.554 0.193 0.000 2.812 35 T HA 0.604 4.954 4.350 -0.000 0.000 0.282 35 T C 0.236 175.091 174.700 0.258 0.000 0.990 35 T CA -0.824 61.424 62.100 0.246 0.000 0.960 35 T CB 1.232 70.320 68.868 0.367 0.000 0.948 35 T HN 0.757 nan 8.240 nan 0.000 0.438 36 T N 0.993 115.659 114.554 0.188 0.000 2.918 36 T HA 0.809 5.159 4.350 -0.000 0.000 0.286 36 T C -0.481 174.346 174.700 0.211 0.000 1.026 36 T CA -0.910 61.301 62.100 0.185 0.000 1.031 36 T CB 1.392 70.314 68.868 0.090 0.000 1.046 36 T HN 0.595 nan 8.240 nan 0.000 0.479 37 I N 2.223 122.942 120.570 0.248 0.000 2.533 37 I HA 0.604 4.774 4.170 -0.000 0.000 0.290 37 I C -1.301 174.974 176.117 0.263 0.000 1.056 37 I CA -1.198 60.259 61.300 0.261 0.000 1.057 37 I CB 1.776 39.954 38.000 0.296 0.000 1.240 37 I HN 0.574 nan 8.210 nan 0.000 0.423 38 V N 6.546 126.590 119.914 0.216 0.000 2.539 38 V HA 0.308 4.428 4.120 -0.000 0.000 0.292 38 V C 0.204 176.342 176.094 0.074 0.000 1.045 38 V CA -0.701 61.680 62.300 0.135 0.000 0.945 38 V CB 1.500 33.370 31.823 0.079 0.000 0.993 38 V HN 0.706 nan 8.190 nan 0.000 0.464 39 N N 6.672 125.297 118.700 -0.126 0.000 2.415 39 N HA 0.218 4.958 4.740 -0.000 0.000 0.246 39 N C -1.239 174.071 175.510 -0.334 0.000 1.078 39 N CA -2.032 50.647 53.050 -0.618 0.000 0.942 39 N CB 1.703 39.866 38.487 -0.541 0.000 1.140 39 N HN 0.329 nan 8.380 nan 0.000 0.501 40 P HA -0.166 nan 4.420 nan 0.000 0.218 40 P C 0.469 177.704 177.300 -0.109 0.000 1.146 40 P CA 1.189 64.219 63.100 -0.116 0.000 0.813 40 P CB 0.464 32.130 31.700 -0.056 0.000 0.778 41 K N -0.627 119.676 120.400 -0.162 0.000 2.444 41 K HA 0.081 4.401 4.320 -0.000 0.000 0.193 41 K C 0.872 177.421 176.600 -0.085 0.000 1.024 41 K CA 0.462 56.687 56.287 -0.102 0.000 1.077 41 K CB 0.326 32.767 32.500 -0.099 0.000 0.833 41 K HN 0.399 nan 8.250 nan 0.000 0.517 42 Q N 0.199 119.938 119.800 -0.101 0.000 3.007 42 Q HA 0.116 4.456 4.340 -0.000 0.000 0.321 42 Q C -2.035 173.936 176.000 -0.049 0.000 0.784 42 Q CA -1.028 54.736 55.803 -0.066 0.000 0.990 42 Q CB 1.311 30.008 28.738 -0.069 0.000 1.493 42 Q HN -0.054 nan 8.270 nan 0.000 0.382 43 P HA -0.201 nan 4.420 nan 0.000 0.219 43 P C 0.354 177.650 177.300 -0.008 0.000 1.146 43 P CA 1.173 64.263 63.100 -0.017 0.000 0.808 43 P CB 0.358 32.053 31.700 -0.008 0.000 0.779 44 K N -0.414 119.980 120.400 -0.010 0.000 2.487 44 K HA 0.060 4.380 4.320 -0.000 0.000 0.192 44 K C 1.017 177.614 176.600 -0.005 0.000 1.027 44 K CA 0.213 56.496 56.287 -0.005 0.000 1.054 44 K CB -0.020 32.477 32.500 -0.006 0.000 0.824 44 K HN 0.374 nan 8.250 nan 0.000 0.510 45 E N 0.511 120.707 120.200 -0.006 0.000 2.351 45 E HA 0.096 4.446 4.350 -0.000 0.000 0.255 45 E C -0.383 176.218 176.600 0.002 0.000 1.188 45 E CA -0.224 56.175 56.400 -0.002 0.000 0.940 45 E CB 0.807 30.506 29.700 -0.001 0.000 1.094 45 E HN -0.077 nan 8.360 nan 0.000 0.474 46 T N 3.137 117.691 114.554 0.001 0.000 2.832 46 T HA 0.211 4.561 4.350 -0.000 0.000 0.296 46 T C -2.200 172.507 174.700 0.012 0.000 0.968 46 T CA -1.267 60.833 62.100 0.001 0.000 1.107 46 T CB 0.611 69.473 68.868 -0.010 0.000 0.916 46 T HN 0.223 nan 8.240 nan 0.000 0.517 47 P HA 0.200 nan 4.420 nan 0.000 0.272 47 P C -0.280 177.043 177.300 0.038 0.000 1.223 47 P CA -0.544 62.589 63.100 0.056 0.000 0.784 47 P CB 0.486 32.228 31.700 0.070 0.000 0.923 48 K N 0.897 121.343 120.400 0.076 0.000 2.401 48 K HA 0.296 4.616 4.320 -0.000 0.000 0.278 48 K C 0.427 176.989 176.600 -0.065 0.000 1.018 48 K CA 0.023 56.300 56.287 -0.017 0.000 0.981 48 K CB 0.395 32.936 32.500 0.068 0.000 0.933 48 K HN 0.332 nan 8.250 nan 0.000 0.477 49 S N 2.371 117.907 115.700 -0.274 0.000 2.593 49 S HA 0.703 5.173 4.470 -0.000 0.000 0.297 49 S C -1.292 172.965 174.600 -0.571 0.000 1.112 49 S CA -0.729 57.330 58.200 -0.234 0.000 1.043 49 S CB 0.373 63.474 63.200 -0.166 0.000 1.054 49 S HN 0.390 nan 8.310 nan 0.000 0.516 50 F N 1.078 120.964 119.950 -0.107 0.000 2.591 50 F HA 0.502 5.029 4.527 -0.000 0.000 0.309 50 F C 0.079 175.607 175.800 -0.453 0.000 1.098 50 F CA -0.597 57.225 58.000 -0.296 0.000 0.937 50 F CB 2.408 41.279 39.000 -0.215 0.000 1.250 50 F HN 0.415 nan 8.300 nan 0.000 0.447 51 S N 2.226 117.617 115.700 -0.515 0.000 2.500 51 S HA 0.839 5.309 4.470 -0.000 0.000 0.301 51 S C -1.336 172.837 174.600 -0.712 0.000 1.092 51 S CA -0.528 57.411 58.200 -0.436 0.000 1.030 51 S CB 1.214 64.271 63.200 -0.239 0.000 1.031 51 S HN 0.385 nan 8.310 nan 0.000 0.483 52 F N 0.287 120.232 119.950 -0.007 0.000 2.706 52 F HA 0.428 4.955 4.527 -0.000 0.000 0.328 52 F C 1.259 176.989 175.800 -0.117 0.000 1.123 52 F CA -1.047 56.935 58.000 -0.031 0.000 0.978 52 F CB 0.621 39.620 39.000 -0.001 0.000 1.404 52 F HN 0.394 nan 8.300 nan 0.000 0.497 53 D N -0.474 119.988 120.400 0.104 0.000 2.178 53 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 53 D C -0.684 175.257 176.300 -0.600 0.000 0.974 53 D CA 2.044 55.914 54.000 -0.217 0.000 0.841 53 D CB 0.086 40.841 40.800 -0.075 0.000 0.953 53 D HN 0.262 nan 8.370 nan 0.000 0.478 54 Y N -1.075 119.197 120.300 -0.047 0.000 2.482 54 Y HA 0.283 4.833 4.550 -0.000 0.000 0.334 54 Y C -0.549 175.163 175.900 -0.313 0.000 1.091 54 Y CA -0.810 57.108 58.100 -0.304 0.000 1.027 54 Y CB 2.096 40.143 38.460 -0.689 0.000 1.306 54 Y HN -0.421 nan 8.280 nan 0.000 0.446 55 S N 2.517 118.138 115.700 -0.133 0.000 2.669 55 S HA 0.425 4.895 4.470 -0.000 0.000 0.315 55 S C -1.521 173.055 174.600 -0.039 0.000 1.106 55 S CA -0.632 57.562 58.200 -0.010 0.000 1.107 55 S CB -0.101 63.185 63.200 0.142 0.000 0.990 55 S HN 0.399 nan 8.310 nan 0.000 0.471 56 Y N 2.309 122.703 120.300 0.156 0.000 2.383 56 Y HA 0.207 4.757 4.550 -0.000 0.000 0.344 56 Y C 0.095 176.081 175.900 0.143 0.000 0.986 56 Y CA -0.983 57.185 58.100 0.113 0.000 1.175 56 Y CB 0.517 38.988 38.460 0.019 0.000 1.152 56 Y HN 0.684 nan 8.280 nan 0.000 0.511 57 W N 5.105 126.473 121.300 0.114 0.000 2.360 57 W HA 0.301 4.961 4.660 -0.000 0.000 0.344 57 W C -0.794 175.677 176.519 -0.080 0.000 1.025 57 W CA -0.301 57.070 57.345 0.044 0.000 1.480 57 W CB 0.943 30.442 29.460 0.065 0.000 1.350 57 W HN 0.439 nan 8.180 nan 0.000 0.382 58 S N 3.606 119.029 115.700 -0.462 0.000 2.661 58 S HA -0.062 4.408 4.470 -0.000 0.000 0.245 58 S C 0.472 174.826 174.600 -0.410 0.000 1.117 58 S CA -0.285 57.510 58.200 -0.676 0.000 1.091 58 S CB -0.250 62.609 63.200 -0.568 0.000 0.887 58 S HN 0.626 nan 8.310 nan 0.000 0.491 59 H N 1.727 120.238 119.070 -0.931 0.000 2.539 59 H HA 0.098 4.654 4.556 -0.000 0.000 0.267 59 H C 1.709 176.752 175.328 -0.475 0.000 0.982 59 H CA 1.548 57.079 56.048 -0.861 0.000 1.146 59 H CB 0.294 29.132 29.762 -1.541 0.000 1.382 59 H HN 0.467 nan 8.280 nan 0.000 0.577 60 T N -3.307 111.060 114.554 -0.312 0.000 3.556 60 T HA 0.355 4.705 4.350 -0.000 0.000 0.204 60 T C 0.403 174.979 174.700 -0.206 0.000 0.896 60 T CA 0.337 62.321 62.100 -0.193 0.000 1.380 60 T CB 0.024 68.907 68.868 0.025 0.000 1.584 60 T HN 0.329 nan 8.240 nan 0.000 0.411 61 S N 0.362 115.840 115.700 -0.370 0.000 2.735 61 S HA 0.327 4.797 4.470 -0.000 0.000 0.279 61 S C -2.965 170.982 174.600 -1.089 0.000 0.989 61 S CA -0.638 56.989 58.200 -0.955 0.000 0.883 61 S CB 0.709 63.655 63.200 -0.422 0.000 1.117 61 S HN 0.142 nan 8.310 nan 0.000 0.458 62 P HA -0.024 nan 4.420 nan 0.000 0.220 62 P C 0.932 178.124 177.300 -0.181 0.000 1.144 62 P CA 1.338 64.179 63.100 -0.431 0.000 0.800 62 P CB -0.007 31.546 31.700 -0.244 0.000 0.772 63 E N -0.831 119.257 120.200 -0.186 0.000 2.274 63 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 63 E C 0.742 177.325 176.600 -0.028 0.000 0.996 63 E CA 0.537 56.888 56.400 -0.082 0.000 0.840 63 E CB -0.727 28.927 29.700 -0.077 0.000 0.772 63 E HN 0.266 nan 8.360 nan 0.000 0.491 64 D N -0.364 120.022 120.400 -0.023 0.000 2.350 64 D HA 0.042 4.682 4.640 -0.000 0.000 0.249 64 D C 1.248 177.622 176.300 0.122 0.000 1.119 64 D CA -0.041 54.003 54.000 0.075 0.000 0.886 64 D CB 0.861 41.745 40.800 0.140 0.000 1.195 64 D HN -0.009 nan 8.370 nan 0.000 0.437 65 I N 2.436 123.077 120.570 0.119 0.000 2.286 65 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 65 I C 0.414 176.632 176.117 0.169 0.000 1.115 65 I CA 0.898 62.270 61.300 0.120 0.000 1.392 65 I CB -0.111 37.944 38.000 0.092 0.000 1.065 65 I HN 0.260 nan 8.210 nan 0.000 0.418 66 N N 0.285 119.113 118.700 0.213 0.000 2.817 66 N HA 0.256 4.996 4.740 -0.000 0.000 0.234 66 N C -1.157 174.599 175.510 0.410 0.000 1.066 66 N CA -0.225 52.985 53.050 0.266 0.000 0.926 66 N CB 0.586 39.208 38.487 0.225 0.000 1.176 66 N HN 0.142 nan 8.380 nan 0.000 0.506 67 Y N 1.219 121.633 120.300 0.190 0.000 2.433 67 Y HA 0.542 5.092 4.550 -0.000 0.000 0.337 67 Y C -1.341 174.632 175.900 0.123 0.000 1.026 67 Y CA -1.157 57.030 58.100 0.144 0.000 1.037 67 Y CB 1.219 39.715 38.460 0.060 0.000 1.245 67 Y HN 0.368 nan 8.280 nan 0.000 0.443 68 A N 4.856 127.379 122.820 -0.494 0.000 2.343 68 A HA 0.502 4.822 4.320 -0.000 0.000 0.305 68 A C 0.021 177.297 177.584 -0.515 0.000 1.308 68 A CA 0.078 51.933 52.037 -0.304 0.000 0.949 68 A CB -0.604 18.329 19.000 -0.112 0.000 1.148 68 A HN 0.832 nan 8.150 nan 0.000 0.545 69 S N 2.570 118.197 115.700 -0.123 0.000 2.645 69 S HA 0.203 4.673 4.470 -0.000 0.000 0.266 69 S C 0.853 175.428 174.600 -0.041 0.000 1.258 69 S CA -0.558 57.687 58.200 0.074 0.000 0.990 69 S CB 0.627 63.931 63.200 0.173 0.000 0.967 69 S HN 0.650 nan 8.310 nan 0.000 0.556 70 Q N 0.422 120.236 119.800 0.024 0.000 2.124 70 Q HA -0.129 4.210 4.340 -0.000 0.000 0.202 70 Q C 1.888 177.862 176.000 -0.043 0.000 0.977 70 Q CA 1.614 57.387 55.803 -0.050 0.000 0.850 70 Q CB -0.558 28.134 28.738 -0.078 0.000 0.901 70 Q HN 0.790 nan 8.270 nan 0.000 0.429 71 K N 1.218 121.614 120.400 -0.007 0.000 2.057 71 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 71 K C 1.983 178.595 176.600 0.019 0.000 1.050 71 K CA 1.398 57.702 56.287 0.029 0.000 0.935 71 K CB -0.183 32.334 32.500 0.028 0.000 0.715 71 K HN 0.169 nan 8.250 nan 0.000 0.439 72 Q N -0.239 119.539 119.800 -0.035 0.000 2.050 72 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 72 Q C 1.885 177.774 176.000 -0.185 0.000 0.980 72 Q CA 1.828 57.590 55.803 -0.068 0.000 0.840 72 Q CB 0.028 28.735 28.738 -0.053 0.000 0.898 72 Q HN 0.180 nan 8.270 nan 0.000 0.424 73 V N 0.408 120.108 119.914 -0.356 0.000 2.332 73 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 73 V C 2.065 178.010 176.094 -0.248 0.000 1.055 73 V CA 2.096 64.075 62.300 -0.536 0.000 1.038 73 V CB -0.833 30.638 31.823 -0.586 0.000 0.651 73 V HN 0.503 nan 8.190 nan 0.000 0.450 74 Y N 1.340 121.516 120.300 -0.207 0.000 2.242 74 Y HA -0.170 4.379 4.550 -0.000 0.000 0.291 74 Y C 2.602 178.439 175.900 -0.105 0.000 1.137 74 Y CA 1.603 59.619 58.100 -0.139 0.000 1.181 74 Y CB -0.252 38.135 38.460 -0.122 0.000 0.989 74 Y HN 0.100 nan 8.280 nan 0.000 0.527 75 R N -0.021 120.297 120.500 -0.304 0.000 2.235 75 R HA -0.092 4.248 4.340 -0.000 0.000 0.213 75 R C 1.318 177.462 176.300 -0.259 0.000 1.059 75 R CA 1.152 57.065 56.100 -0.312 0.000 0.997 75 R CB -0.060 30.186 30.300 -0.089 0.000 0.884 75 R HN 0.420 nan 8.270 nan 0.000 0.462 76 D N 0.091 120.342 120.400 -0.249 0.000 2.202 76 D HA 0.023 4.663 4.640 -0.000 0.000 0.214 76 D C 1.884 178.039 176.300 -0.241 0.000 0.967 76 D CA 0.976 54.832 54.000 -0.240 0.000 0.871 76 D CB 0.202 40.717 40.800 -0.475 0.000 1.020 76 D HN 0.124 nan 8.370 nan 0.000 0.474 77 I N 0.595 121.004 120.570 -0.269 0.000 2.512 77 I HA 0.053 4.223 4.170 -0.000 0.000 0.247 77 I C 2.497 178.510 176.117 -0.174 0.000 1.094 77 I CA 0.786 61.991 61.300 -0.158 0.000 1.427 77 I CB -0.345 37.603 38.000 -0.086 0.000 1.149 77 I HN -0.039 nan 8.210 nan 0.000 0.438 78 G N 0.313 108.938 108.800 -0.291 0.000 2.404 78 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.215 78 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.215 78 G C 1.513 176.140 174.900 -0.454 0.000 1.174 78 G CA 0.694 45.617 45.100 -0.296 0.000 0.780 78 G HN 0.367 nan 8.290 nan 0.000 0.537 79 E N 0.741 120.406 120.200 -0.891 0.000 2.058 79 E HA -0.219 4.130 4.350 -0.000 0.000 0.194 79 E C 2.461 178.962 176.600 -0.165 0.000 0.997 79 E CA 1.570 57.666 56.400 -0.506 0.000 0.801 79 E CB -0.155 29.258 29.700 -0.478 0.000 0.746 79 E HN 0.772 nan 8.360 nan 0.000 0.450 80 E N -0.406 119.717 120.200 -0.128 0.000 2.204 80 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 80 E C 1.945 178.579 176.600 0.057 0.000 0.989 80 E CA 0.880 57.273 56.400 -0.011 0.000 0.824 80 E CB -0.070 29.633 29.700 0.005 0.000 0.756 80 E HN 0.202 nan 8.360 nan 0.000 0.477 81 M N 0.610 120.231 119.600 0.035 0.000 2.156 81 M HA -0.006 4.474 4.480 -0.000 0.000 0.264 81 M C 2.286 178.685 176.300 0.166 0.000 1.067 81 M CA 0.833 56.194 55.300 0.102 0.000 1.131 81 M CB -0.868 31.771 32.600 0.065 0.000 1.368 81 M HN 0.292 nan 8.290 nan 0.000 0.416 82 L N 0.757 122.060 121.223 0.134 0.000 2.042 82 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 82 L C 2.433 179.484 176.870 0.302 0.000 1.076 82 L CA 2.001 56.955 54.840 0.191 0.000 0.749 82 L CB -1.030 41.136 42.059 0.179 0.000 0.893 82 L HN 0.328 nan 8.230 nan 0.000 0.432 83 Q N -1.113 118.817 119.800 0.216 0.000 2.124 83 Q HA -0.286 4.054 4.340 -0.000 0.000 0.202 83 Q C 2.269 178.438 176.000 0.281 0.000 0.977 83 Q CA 2.081 58.014 55.803 0.218 0.000 0.850 83 Q CB -0.474 28.331 28.738 0.110 0.000 0.901 83 Q HN 0.744 nan 8.270 nan 0.000 0.429 84 H N -0.851 118.326 119.070 0.177 0.000 2.457 84 H HA 0.134 4.690 4.556 -0.000 0.000 0.294 84 H C 1.491 176.945 175.328 0.209 0.000 1.064 84 H CA 1.460 57.627 56.048 0.198 0.000 1.330 84 H CB -0.012 29.856 29.762 0.176 0.000 1.395 84 H HN 0.351 nan 8.280 nan 0.000 0.541 85 A N -0.615 122.341 122.820 0.227 0.000 1.970 85 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 85 A C 1.908 179.568 177.584 0.127 0.000 1.170 85 A CA 0.800 52.925 52.037 0.147 0.000 0.645 85 A CB -0.799 18.290 19.000 0.148 0.000 0.816 85 A HN 0.436 nan 8.150 nan 0.000 0.447 86 F N 0.285 120.321 119.950 0.144 0.000 2.365 86 F HA -0.043 4.484 4.527 -0.000 0.000 0.300 86 F C 2.086 177.886 175.800 0.000 0.000 1.090 86 F CA 1.454 59.551 58.000 0.162 0.000 1.408 86 F CB 0.012 39.097 39.000 0.142 0.000 1.060 86 F HN 0.277 nan 8.300 nan 0.000 0.534 87 E N -0.682 119.567 120.200 0.082 0.000 2.502 87 E HA 0.121 4.471 4.350 -0.000 0.000 0.194 87 E C 1.613 177.958 176.600 -0.426 0.000 1.062 87 E CA 0.493 56.831 56.400 -0.104 0.000 0.867 87 E CB -0.148 29.519 29.700 -0.054 0.000 0.888 87 E HN 0.423 nan 8.360 nan 0.000 0.510 88 G N 0.056 108.619 108.800 -0.395 0.000 2.176 88 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.232 88 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.232 88 G C -0.244 174.301 174.900 -0.591 0.000 0.986 88 G CA -0.140 44.636 45.100 -0.540 0.000 0.643 88 G HN 0.276 nan 8.290 nan 0.000 0.522 89 Y N 0.564 120.746 120.300 -0.195 0.000 2.587 89 Y HA 0.612 5.162 4.550 -0.000 0.000 0.337 89 Y C 0.613 176.538 175.900 0.041 0.000 1.065 89 Y CA -1.393 56.642 58.100 -0.109 0.000 1.126 89 Y CB 0.967 39.328 38.460 -0.165 0.000 1.279 89 Y HN 0.010 nan 8.280 nan 0.000 0.489 90 N N 1.220 120.095 118.700 0.291 0.000 2.525 90 N HA 0.405 5.145 4.740 -0.000 0.000 0.271 90 N C -0.782 174.886 175.510 0.263 0.000 1.194 90 N CA -0.225 52.955 53.050 0.216 0.000 0.964 90 N CB 1.686 40.261 38.487 0.146 0.000 1.126 90 N HN 0.485 nan 8.380 nan 0.000 0.452 91 V N -2.417 117.608 119.914 0.185 0.000 3.078 91 V HA 0.752 4.872 4.120 -0.000 0.000 0.311 91 V C -0.681 175.456 176.094 0.071 0.000 1.138 91 V CA -0.774 61.616 62.300 0.150 0.000 1.007 91 V CB 1.655 33.577 31.823 0.165 0.000 1.045 91 V HN 0.692 nan 8.190 nan 0.000 0.432 92 C N 2.712 122.040 119.300 0.047 0.000 2.783 92 C HA 0.769 5.229 4.460 -0.000 0.000 0.312 92 C C -0.573 174.365 174.990 -0.086 0.000 1.182 92 C CA -0.382 58.586 59.018 -0.082 0.000 1.432 92 C CB 1.081 28.807 27.740 -0.024 0.000 1.933 92 C HN 0.885 nan 8.230 nan 0.000 0.473 93 I N 2.904 123.328 120.570 -0.245 0.000 2.468 93 I HA 0.437 4.607 4.170 -0.000 0.000 0.285 93 I C -1.169 174.828 176.117 -0.201 0.000 1.039 93 I CA -0.085 61.162 61.300 -0.088 0.000 1.074 93 I CB 1.124 39.115 38.000 -0.015 0.000 1.228 93 I HN 0.438 nan 8.210 nan 0.000 0.436 94 F N 4.204 124.211 119.950 0.096 0.000 2.480 94 F HA 0.720 5.247 4.527 -0.000 0.000 0.329 94 F C 0.498 176.368 175.800 0.117 0.000 1.091 94 F CA -0.748 57.319 58.000 0.112 0.000 0.972 94 F CB 1.890 40.970 39.000 0.133 0.000 1.150 94 F HN 0.396 nan 8.300 nan 0.000 0.467 95 A N 3.133 126.131 122.820 0.297 0.000 2.287 95 A HA 0.612 4.932 4.320 -0.000 0.000 0.317 95 A C -1.906 175.817 177.584 0.231 0.000 1.220 95 A CA -0.525 51.640 52.037 0.213 0.000 0.835 95 A CB 0.240 19.318 19.000 0.131 0.000 1.180 95 A HN 0.725 nan 8.150 nan 0.000 0.500 96 Y N 1.912 122.256 120.300 0.074 0.000 2.446 96 Y HA 0.673 5.223 4.550 -0.000 0.000 0.345 96 Y C 0.257 176.129 175.900 -0.046 0.000 0.984 96 Y CA 0.312 58.409 58.100 -0.005 0.000 1.058 96 Y CB 1.980 40.407 38.460 -0.055 0.000 1.220 96 Y HN 1.369 nan 8.280 nan 0.000 0.455 97 G N 4.124 112.497 108.800 -0.711 0.000 2.352 97 G HA2 0.083 4.043 3.960 -0.000 0.000 0.302 97 G HA3 0.083 4.043 3.960 -0.000 0.000 0.302 97 G C -1.886 172.809 174.900 -0.342 0.000 1.370 97 G CA -1.073 43.780 45.100 -0.412 0.000 0.918 97 G HN 0.823 nan 8.290 nan 0.000 0.610 98 Q N -0.132 119.549 119.800 -0.199 0.000 2.395 98 Q HA 0.373 4.712 4.340 -0.000 0.000 0.271 98 Q C 0.320 176.265 176.000 -0.092 0.000 1.026 98 Q CA 0.368 56.092 55.803 -0.132 0.000 0.900 98 Q CB 0.286 28.981 28.738 -0.073 0.000 1.266 98 Q HN 0.523 nan 8.270 nan 0.000 0.430 99 T N 2.689 117.200 114.554 -0.071 0.000 2.908 99 T HA 0.253 4.603 4.350 -0.000 0.000 0.301 99 T C 0.904 175.590 174.700 -0.024 0.000 1.019 99 T CA 1.002 63.076 62.100 -0.042 0.000 1.152 99 T CB 0.158 69.008 68.868 -0.031 0.000 0.966 99 T HN 0.937 nan 8.240 nan 0.000 0.540 100 G N 2.211 111.003 108.800 -0.014 0.000 2.176 100 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 100 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 100 G C 1.042 175.938 174.900 -0.007 0.000 0.979 100 G CA 0.256 45.353 45.100 -0.004 0.000 0.641 100 G HN 1.017 nan 8.290 nan 0.000 0.530 101 A N -0.323 122.488 122.820 -0.014 0.000 2.067 101 A HA 0.553 4.872 4.320 -0.000 0.000 0.217 101 A C 2.369 179.948 177.584 -0.009 0.000 1.156 101 A CA 2.241 54.269 52.037 -0.015 0.000 0.683 101 A CB -0.219 18.765 19.000 -0.026 0.000 0.808 101 A HN 2.418 nan 8.150 nan 0.000 0.455 102 G N -1.180 107.627 108.800 0.011 0.000 2.174 102 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.140 102 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.140 102 G C 0.710 175.664 174.900 0.090 0.000 1.031 102 G CA 0.362 45.492 45.100 0.049 0.000 0.728 102 G HN 0.373 nan 8.290 nan 0.000 0.496 103 K N 0.618 121.054 120.400 0.059 0.000 2.001 103 K HA 0.014 4.334 4.320 -0.000 0.000 0.208 103 K C 2.576 179.220 176.600 0.074 0.000 1.048 103 K CA 1.694 58.020 56.287 0.064 0.000 0.932 103 K CB -0.212 32.312 32.500 0.041 0.000 0.715 103 K HN 0.234 nan 8.250 nan 0.000 0.437 104 S N 0.389 116.134 115.700 0.075 0.000 2.383 104 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 104 S C 1.765 176.399 174.600 0.057 0.000 1.026 104 S CA 1.001 59.239 58.200 0.063 0.000 0.981 104 S CB -0.346 62.892 63.200 0.063 0.000 0.818 104 S HN 0.316 nan 8.310 nan 0.000 0.472 105 Y N 2.482 122.776 120.300 -0.010 0.000 2.224 105 Y HA -0.185 4.365 4.550 -0.000 0.000 0.289 105 Y C 2.532 178.415 175.900 -0.029 0.000 1.146 105 Y CA 1.724 59.813 58.100 -0.018 0.000 1.182 105 Y CB -0.694 37.757 38.460 -0.015 0.000 0.983 105 Y HN 0.164 nan 8.280 nan 0.000 0.524 106 T N 0.416 115.015 114.554 0.074 0.000 2.857 106 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 106 T C 1.778 176.430 174.700 -0.080 0.000 1.048 106 T CA 1.536 63.633 62.100 -0.005 0.000 1.139 106 T CB -0.091 68.810 68.868 0.055 0.000 0.874 106 T HN 0.235 nan 8.240 nan 0.000 0.455 107 M N -0.335 119.231 119.600 -0.057 0.000 2.216 107 M HA 0.294 4.774 4.480 -0.000 0.000 0.264 107 M C 2.051 178.260 176.300 -0.152 0.000 1.080 107 M CA 1.320 56.573 55.300 -0.079 0.000 1.153 107 M CB -0.766 31.816 32.600 -0.030 0.000 1.356 107 M HN 0.237 nan 8.290 nan 0.000 0.432 108 M N -0.898 118.613 119.600 -0.149 0.000 2.730 108 M HA 0.353 4.833 4.480 -0.000 0.000 0.258 108 M C 1.010 177.175 176.300 -0.226 0.000 1.279 108 M CA 0.984 56.174 55.300 -0.184 0.000 1.183 108 M CB 0.015 32.545 32.600 -0.116 0.000 1.291 108 M HN 0.415 nan 8.290 nan 0.000 0.518 109 G N 1.000 109.633 108.800 -0.278 0.000 2.562 109 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.250 109 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.250 109 G C -0.421 174.324 174.900 -0.259 0.000 1.269 109 G CA -0.086 44.720 45.100 -0.491 0.000 0.919 109 G HN 0.468 nan 8.290 nan 0.000 0.574 110 K N 0.303 120.561 120.400 -0.237 0.000 2.185 110 K HA 0.438 4.758 4.320 -0.000 0.000 0.240 110 K C 1.505 178.058 176.600 -0.077 0.000 0.983 110 K CA 0.002 56.239 56.287 -0.083 0.000 0.873 110 K CB 1.482 33.989 32.500 0.011 0.000 1.118 110 K HN 0.677 nan 8.250 nan 0.000 0.441 111 Q N 0.167 119.941 119.800 -0.044 0.000 2.436 111 Q HA -0.124 4.216 4.340 -0.000 0.000 0.209 111 Q C 0.351 176.332 176.000 -0.032 0.000 0.965 111 Q CA 0.891 56.670 55.803 -0.040 0.000 0.910 111 Q CB -0.228 28.493 28.738 -0.029 0.000 0.980 111 Q HN 0.568 nan 8.270 nan 0.000 0.491 112 E N 2.033 122.218 120.200 -0.025 0.000 3.188 112 E HA 0.110 4.460 4.350 -0.000 0.000 0.262 112 E C -0.431 176.156 176.600 -0.022 0.000 1.341 112 E CA -1.040 55.349 56.400 -0.018 0.000 1.140 112 E CB 0.360 30.055 29.700 -0.007 0.000 1.306 112 E HN -0.027 nan 8.360 nan 0.000 0.694 113 K N 0.937 121.327 120.400 -0.016 0.000 2.322 113 K HA 0.139 4.459 4.320 -0.000 0.000 0.283 113 K C -0.627 175.963 176.600 -0.017 0.000 1.042 113 K CA -0.028 56.248 56.287 -0.019 0.000 0.958 113 K CB 0.951 33.442 32.500 -0.015 0.000 0.984 113 K HN 0.723 nan 8.250 nan 0.000 0.473 114 D N 1.300 121.685 120.400 -0.025 0.000 2.202 114 D HA -0.164 4.476 4.640 -0.000 0.000 0.165 114 D C 0.238 176.527 176.300 -0.017 0.000 1.170 114 D CA 1.567 55.559 54.000 -0.014 0.000 1.110 114 D CB -0.559 40.241 40.800 0.001 0.000 1.160 114 D HN 0.785 nan 8.370 nan 0.000 0.496 115 Q N 0.011 119.788 119.800 -0.037 0.000 2.188 115 Q HA 0.158 4.498 4.340 -0.000 0.000 0.212 115 Q C -0.293 175.571 176.000 -0.227 0.000 0.846 115 Q CA 0.007 55.764 55.803 -0.077 0.000 0.989 115 Q CB 0.604 29.346 28.738 0.006 0.000 1.114 115 Q HN 0.318 nan 8.270 nan 0.000 0.488 116 Q N 0.206 119.900 119.800 -0.177 0.000 2.314 116 Q HA 0.308 4.648 4.340 -0.000 0.000 0.258 116 Q C 0.587 176.432 176.000 -0.258 0.000 0.954 116 Q CA 0.036 55.712 55.803 -0.210 0.000 0.890 116 Q CB 1.059 29.704 28.738 -0.153 0.000 1.210 116 Q HN 0.246 nan 8.270 nan 0.000 0.410 117 G N 1.422 110.049 108.800 -0.288 0.000 2.516 117 G HA2 0.112 4.071 3.960 -0.000 0.000 0.276 117 G HA3 0.112 4.071 3.960 -0.000 0.000 0.276 117 G C 0.716 175.488 174.900 -0.213 0.000 1.390 117 G CA -0.503 44.438 45.100 -0.264 0.000 1.050 117 G HN 0.735 nan 8.290 nan 0.000 0.519 118 I N -0.191 120.293 120.570 -0.143 0.000 2.226 118 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 118 I C 2.642 178.667 176.117 -0.153 0.000 1.100 118 I CA 0.989 62.250 61.300 -0.065 0.000 1.374 118 I CB -0.277 37.735 38.000 0.020 0.000 1.057 118 I HN 0.374 nan 8.210 nan 0.000 0.413 119 I N 1.314 121.755 120.570 -0.215 0.000 2.099 119 I HA -0.202 3.968 4.170 -0.000 0.000 0.239 119 I C -0.209 175.728 176.117 -0.300 0.000 1.066 119 I CA 1.616 62.722 61.300 -0.323 0.000 1.324 119 I CB -2.073 35.590 38.000 -0.562 0.000 1.037 119 I HN 0.192 nan 8.210 nan 0.000 0.401 120 P HA -0.162 nan 4.420 nan 0.000 0.219 120 P C 1.467 178.655 177.300 -0.187 0.000 1.150 120 P CA 1.510 64.532 63.100 -0.129 0.000 0.814 120 P CB -0.090 31.552 31.700 -0.097 0.000 0.787 121 Q N -0.452 119.120 119.800 -0.380 0.000 2.119 121 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 121 Q C 2.412 177.947 176.000 -0.774 0.000 0.972 121 Q CA 0.913 56.310 55.803 -0.677 0.000 0.847 121 Q CB -0.548 27.566 28.738 -1.040 0.000 0.903 121 Q HN 0.242 nan 8.270 nan 0.000 0.433 122 L N -0.129 120.768 121.223 -0.544 0.000 2.056 122 L HA -0.187 4.152 4.340 -0.000 0.000 0.207 122 L C 2.219 179.039 176.870 -0.084 0.000 1.078 122 L CA 1.061 55.812 54.840 -0.149 0.000 0.749 122 L CB -0.154 41.948 42.059 0.071 0.000 0.901 122 L HN 0.305 nan 8.230 nan 0.000 0.433 123 C N -0.101 119.172 119.300 -0.045 0.000 2.446 123 C HA -0.167 4.293 4.460 -0.000 0.000 0.277 123 C C 2.634 177.716 174.990 0.153 0.000 1.275 123 C CA 1.162 60.257 59.018 0.128 0.000 1.727 123 C CB -0.806 27.107 27.740 0.288 0.000 2.010 123 C HN 0.637 nan 8.230 nan 0.000 0.486 124 E N 0.872 120.982 120.200 -0.150 0.000 2.077 124 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 124 E C 1.762 178.214 176.600 -0.247 0.000 0.989 124 E CA 1.529 57.581 56.400 -0.580 0.000 0.800 124 E CB -0.249 28.899 29.700 -0.921 0.000 0.746 124 E HN 0.495 nan 8.360 nan 0.000 0.452 125 D N 0.200 120.486 120.400 -0.190 0.000 2.117 125 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 125 D C 2.125 178.398 176.300 -0.045 0.000 0.987 125 D CA 0.762 54.712 54.000 -0.084 0.000 0.829 125 D CB -0.143 40.673 40.800 0.026 0.000 0.961 125 D HN 0.244 nan 8.370 nan 0.000 0.460 126 L N -0.243 120.941 121.223 -0.064 0.000 1.994 126 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 126 L C 2.244 178.990 176.870 -0.207 0.000 1.071 126 L CA 1.688 56.426 54.840 -0.168 0.000 0.745 126 L CB -1.024 40.786 42.059 -0.415 0.000 0.892 126 L HN -0.075 nan 8.230 nan 0.000 0.431 127 F N -0.618 119.287 119.950 -0.075 0.000 2.216 127 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 127 F C 2.937 178.711 175.800 -0.043 0.000 1.085 127 F CA 1.518 59.495 58.000 -0.038 0.000 1.326 127 F CB -0.923 38.096 39.000 0.031 0.000 1.027 127 F HN 0.253 nan 8.300 nan 0.000 0.497 128 S N 0.090 115.842 115.700 0.087 0.000 2.383 128 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 128 S C 2.239 176.836 174.600 -0.005 0.000 1.026 128 S CA 1.089 59.299 58.200 0.018 0.000 0.981 128 S CB -0.102 63.072 63.200 -0.044 0.000 0.818 128 S HN 0.336 nan 8.310 nan 0.000 0.472 129 R N 0.095 120.574 120.500 -0.036 0.000 2.090 129 R HA 0.144 4.484 4.340 -0.000 0.000 0.228 129 R C 2.261 178.538 176.300 -0.038 0.000 1.110 129 R CA 1.356 57.406 56.100 -0.084 0.000 0.973 129 R CB -0.380 29.787 30.300 -0.222 0.000 0.869 129 R HN 0.453 nan 8.270 nan 0.000 0.440 130 I N 1.342 121.888 120.570 -0.039 0.000 2.133 130 I HA -0.277 3.893 4.170 -0.000 0.000 0.238 130 I C 1.777 177.923 176.117 0.049 0.000 1.074 130 I CA 1.180 62.410 61.300 -0.116 0.000 1.342 130 I CB -0.360 37.529 38.000 -0.185 0.000 1.053 130 I HN 0.153 nan 8.210 nan 0.000 0.404 131 N N 0.471 119.228 118.700 0.094 0.000 2.272 131 N HA -0.209 4.531 4.740 -0.000 0.000 0.185 131 N C 1.136 176.694 175.510 0.079 0.000 1.014 131 N CA 1.304 54.420 53.050 0.109 0.000 0.870 131 N CB -0.386 38.167 38.487 0.110 0.000 0.975 131 N HN 0.329 nan 8.380 nan 0.000 0.433 132 D N 0.052 120.483 120.400 0.052 0.000 2.336 132 D HA 0.034 4.674 4.640 -0.000 0.000 0.228 132 D C -0.570 175.757 176.300 0.045 0.000 1.120 132 D CA 0.076 54.098 54.000 0.036 0.000 0.839 132 D CB -0.037 40.769 40.800 0.009 0.000 0.932 132 D HN -0.116 nan 8.370 nan 0.000 0.509 133 T N -0.050 114.554 114.554 0.083 0.000 2.728 133 T HA 0.172 4.522 4.350 -0.000 0.000 0.296 133 T C -0.257 174.518 174.700 0.125 0.000 0.940 133 T CA -0.016 62.158 62.100 0.123 0.000 1.013 133 T CB 1.071 70.082 68.868 0.238 0.000 0.912 133 T HN -0.143 nan 8.240 nan 0.000 0.484 134 T N 5.870 120.478 114.554 0.091 0.000 2.781 134 T HA 0.484 4.834 4.350 -0.000 0.000 0.305 134 T C -0.709 174.035 174.700 0.073 0.000 1.001 134 T CA -0.608 61.536 62.100 0.074 0.000 0.950 134 T CB -0.372 68.526 68.868 0.049 0.000 0.955 134 T HN 0.625 nan 8.240 nan 0.000 0.471 135 N N 3.577 122.322 118.700 0.077 0.000 5.094 135 N HA 0.020 4.760 4.740 -0.000 0.000 0.159 135 N C -0.197 175.346 175.510 0.054 0.000 1.016 135 N CA -0.386 52.702 53.050 0.063 0.000 1.158 135 N CB 1.352 39.881 38.487 0.069 0.000 1.540 135 N HN 0.424 nan 8.380 nan 0.000 0.969 136 D N 1.240 121.667 120.400 0.045 0.000 2.269 136 D HA 0.045 4.685 4.640 -0.000 0.000 0.208 136 D C 0.494 176.812 176.300 0.030 0.000 0.963 136 D CA 0.586 54.606 54.000 0.034 0.000 0.864 136 D CB 0.425 41.246 40.800 0.035 0.000 0.936 136 D HN 0.468 nan 8.370 nan 0.000 0.505 137 N N -0.151 118.586 118.700 0.062 0.000 2.515 137 N HA -0.033 4.707 4.740 -0.000 0.000 0.185 137 N C 0.240 175.749 175.510 -0.001 0.000 1.109 137 N CA 0.421 53.528 53.050 0.095 0.000 0.903 137 N CB 0.297 38.843 38.487 0.098 0.000 0.969 137 N HN 0.240 nan 8.380 nan 0.000 0.450 138 M N 0.865 120.433 119.600 -0.053 0.000 2.078 138 M HA 0.251 4.731 4.480 -0.000 0.000 0.320 138 M C -0.230 175.877 176.300 -0.323 0.000 0.969 138 M CA -0.389 54.786 55.300 -0.208 0.000 0.929 138 M CB 1.353 33.886 32.600 -0.113 0.000 1.504 138 M HN -0.125 nan 8.290 nan 0.000 0.419 139 S N 2.992 118.402 115.700 -0.484 0.000 2.638 139 S HA 0.918 5.388 4.470 -0.000 0.000 0.302 139 S C -1.149 173.057 174.600 -0.655 0.000 1.096 139 S CA -0.615 57.370 58.200 -0.358 0.000 0.953 139 S CB 2.031 65.134 63.200 -0.162 0.000 1.107 139 S HN 0.557 nan 8.310 nan 0.000 0.503 140 Y N -0.139 120.166 120.300 0.009 0.000 2.638 140 Y HA 0.738 5.288 4.550 -0.000 0.000 0.339 140 Y C 0.031 175.945 175.900 0.023 0.000 1.084 140 Y CA -0.826 57.269 58.100 -0.009 0.000 1.068 140 Y CB 2.276 40.797 38.460 0.103 0.000 1.294 140 Y HN 0.987 nan 8.280 nan 0.000 0.480 141 S N 0.130 115.942 115.700 0.188 0.000 2.548 141 S HA 0.841 5.311 4.470 -0.000 0.000 0.276 141 S C -1.948 172.755 174.600 0.171 0.000 1.129 141 S CA -0.672 57.609 58.200 0.136 0.000 0.931 141 S CB 1.478 64.707 63.200 0.048 0.000 1.068 141 S HN 0.448 nan 8.310 nan 0.000 0.480 142 V N 2.758 122.762 119.914 0.151 0.000 2.483 142 V HA 0.563 4.683 4.120 -0.000 0.000 0.297 142 V C -0.597 175.552 176.094 0.092 0.000 1.027 142 V CA -0.468 61.900 62.300 0.114 0.000 0.855 142 V CB 1.457 33.291 31.823 0.020 0.000 0.995 142 V HN 1.001 nan 8.190 nan 0.000 0.424 143 E N 2.638 122.865 120.200 0.045 0.000 2.238 143 E HA 0.753 5.103 4.350 -0.000 0.000 0.267 143 E C -1.388 175.184 176.600 -0.046 0.000 0.887 143 E CA -0.657 55.749 56.400 0.009 0.000 0.769 143 E CB 3.151 32.848 29.700 -0.004 0.000 1.187 143 E HN 0.426 nan 8.360 nan 0.000 0.416 144 V N 1.343 121.208 119.914 -0.081 0.000 2.962 144 V HA 0.741 4.861 4.120 -0.000 0.000 0.313 144 V C -1.351 174.617 176.094 -0.209 0.000 1.099 144 V CA -0.289 61.881 62.300 -0.216 0.000 0.971 144 V CB 2.183 33.852 31.823 -0.257 0.000 1.028 144 V HN 0.647 nan 8.190 nan 0.000 0.430 145 S N 4.461 119.975 115.700 -0.310 0.000 2.546 145 S HA 0.759 5.229 4.470 -0.000 0.000 0.274 145 S C -2.182 172.313 174.600 -0.176 0.000 1.121 145 S CA -0.413 57.688 58.200 -0.165 0.000 0.887 145 S CB 1.722 64.865 63.200 -0.096 0.000 1.094 145 S HN 0.955 nan 8.310 nan 0.000 0.474 146 Y N 5.140 125.341 120.300 -0.164 0.000 2.361 146 Y HA 0.616 5.166 4.550 -0.000 0.000 0.328 146 Y C -0.745 175.155 175.900 -0.000 0.000 1.044 146 Y CA -1.263 56.802 58.100 -0.058 0.000 1.085 146 Y CB 1.528 40.017 38.460 0.048 0.000 1.194 146 Y HN 0.960 nan 8.280 nan 0.000 0.438 147 M N 2.822 122.514 119.600 0.152 0.000 2.683 147 M HA 0.704 5.183 4.480 -0.000 0.000 0.274 147 M C -1.934 174.368 176.300 0.002 0.000 1.272 147 M CA -0.848 54.456 55.300 0.007 0.000 0.833 147 M CB 3.276 35.901 32.600 0.040 0.000 1.708 147 M HN 0.484 nan 8.290 nan 0.000 0.463 148 E N 1.387 121.581 120.200 -0.010 0.000 2.222 148 E HA 0.608 4.957 4.350 -0.000 0.000 0.267 148 E C -1.468 175.182 176.600 0.084 0.000 0.884 148 E CA -0.690 55.726 56.400 0.028 0.000 0.764 148 E CB 3.078 32.762 29.700 -0.027 0.000 1.169 148 E HN 0.604 nan 8.360 nan 0.000 0.413 149 I N 3.607 124.261 120.570 0.140 0.000 2.330 149 I HA 0.232 4.402 4.170 -0.000 0.000 0.286 149 I C -1.151 175.060 176.117 0.157 0.000 1.025 149 I CA -0.678 60.720 61.300 0.164 0.000 1.197 149 I CB 0.495 38.644 38.000 0.247 0.000 1.358 149 I HN 0.453 nan 8.210 nan 0.000 0.467 150 Y N 5.578 125.877 120.300 -0.003 0.000 2.346 150 Y HA 0.271 4.821 4.550 -0.000 0.000 0.332 150 Y C 0.519 176.416 175.900 -0.005 0.000 0.985 150 Y CA -0.988 57.090 58.100 -0.036 0.000 1.112 150 Y CB 1.317 39.751 38.460 -0.043 0.000 1.170 150 Y HN 0.665 nan 8.280 nan 0.000 0.447 151 C N 5.803 124.788 119.300 -0.524 0.000 4.028 151 C HA -0.244 4.216 4.460 -0.000 0.000 0.300 151 C C 1.028 175.952 174.990 -0.110 0.000 1.399 151 C CA 1.554 60.350 59.018 -0.370 0.000 2.051 151 C CB -2.482 24.961 27.740 -0.496 0.000 1.318 151 C HN 1.081 nan 8.230 nan 0.000 0.696 152 E N -2.119 118.067 120.200 -0.023 0.000 3.286 152 E HA -0.253 4.097 4.350 -0.000 0.000 0.292 152 E C 0.305 176.939 176.600 0.057 0.000 0.928 152 E CA 1.365 57.796 56.400 0.051 0.000 0.982 152 E CB -0.336 29.392 29.700 0.046 0.000 1.500 152 E HN 0.847 nan 8.360 nan 0.000 0.441 153 R N -0.685 119.847 120.500 0.055 0.000 2.771 153 R HA 0.588 4.928 4.340 -0.000 0.000 0.274 153 R C -0.884 175.460 176.300 0.073 0.000 0.987 153 R CA -0.738 55.398 56.100 0.060 0.000 0.908 153 R CB 2.192 32.529 30.300 0.062 0.000 1.213 153 R HN -0.123 nan 8.270 nan 0.000 0.468 154 V N 1.951 121.889 119.914 0.041 0.000 2.472 154 V HA 0.490 4.610 4.120 -0.000 0.000 0.290 154 V C -0.151 175.956 176.094 0.022 0.000 1.037 154 V CA -0.652 61.667 62.300 0.032 0.000 0.908 154 V CB 1.540 33.362 31.823 -0.000 0.000 0.985 154 V HN 0.577 nan 8.190 nan 0.000 0.454 155 R N 2.634 123.143 120.500 0.014 0.000 2.360 155 R HA 0.314 4.654 4.340 -0.000 0.000 0.318 155 R C -1.048 175.232 176.300 -0.033 0.000 0.950 155 R CA -0.634 55.458 56.100 -0.013 0.000 0.837 155 R CB 1.188 31.471 30.300 -0.028 0.000 1.165 155 R HN 0.774 nan 8.270 nan 0.000 0.458 156 D N 5.304 125.687 120.400 -0.029 0.000 2.338 156 D HA 0.037 4.677 4.640 -0.000 0.000 0.255 156 D C 0.986 177.252 176.300 -0.057 0.000 1.237 156 D CA -0.058 53.924 54.000 -0.030 0.000 0.883 156 D CB 0.958 41.749 40.800 -0.014 0.000 1.087 156 D HN 0.620 nan 8.370 nan 0.000 0.485 157 L N 3.461 124.624 121.223 -0.100 0.000 2.478 157 L HA 0.005 4.345 4.340 -0.000 0.000 0.223 157 L C 1.813 178.651 176.870 -0.054 0.000 1.140 157 L CA 0.360 55.105 54.840 -0.157 0.000 0.842 157 L CB 0.054 41.847 42.059 -0.444 0.000 0.953 157 L HN 0.441 nan 8.230 nan 0.000 0.452 158 L N -0.796 120.429 121.223 0.003 0.000 2.607 158 L HA 0.131 4.470 4.340 -0.000 0.000 0.228 158 L C 0.255 177.131 176.870 0.011 0.000 1.123 158 L CA 0.018 54.879 54.840 0.035 0.000 0.890 158 L CB -0.078 42.014 42.059 0.056 0.000 1.103 158 L HN 0.183 nan 8.230 nan 0.000 0.468 159 N N 0.051 118.748 118.700 -0.005 0.000 2.576 159 N HA 0.249 4.988 4.740 -0.000 0.000 0.269 159 N C -2.011 173.490 175.510 -0.015 0.000 1.058 159 N CA -1.821 51.224 53.050 -0.007 0.000 0.860 159 N CB 1.702 40.185 38.487 -0.005 0.000 1.249 159 N HN -0.270 nan 8.380 nan 0.000 0.525 160 P HA -0.196 nan 4.420 nan 0.000 0.216 160 P C 0.094 177.382 177.300 -0.020 0.000 1.154 160 P CA 1.401 64.489 63.100 -0.020 0.000 0.865 160 P CB 0.174 31.864 31.700 -0.015 0.000 0.789 161 K N 0.127 120.519 120.400 -0.014 0.000 2.997 161 K HA 0.067 4.387 4.320 -0.000 0.000 0.249 161 K C -0.279 176.314 176.600 -0.011 0.000 1.284 161 K CA -0.440 55.839 56.287 -0.012 0.000 1.245 161 K CB -1.275 31.219 32.500 -0.009 0.000 1.670 161 K HN -0.121 nan 8.250 nan 0.000 0.385 162 N N 2.286 120.977 118.700 -0.015 0.000 2.454 162 N HA -0.077 4.663 4.740 -0.000 0.000 0.285 162 N C -0.696 174.810 175.510 -0.008 0.000 1.233 162 N CA 0.020 53.063 53.050 -0.012 0.000 1.036 162 N CB 0.292 38.768 38.487 -0.017 0.000 1.423 162 N HN 0.078 nan 8.380 nan 0.000 0.495 163 K N 2.880 123.278 120.400 -0.004 0.000 2.166 163 K HA 0.398 4.718 4.320 -0.000 0.000 0.273 163 K C 0.331 176.932 176.600 0.001 0.000 1.095 163 K CA 0.662 56.948 56.287 -0.002 0.000 0.985 163 K CB -0.560 31.940 32.500 -0.000 0.000 1.172 163 K HN 0.764 nan 8.250 nan 0.000 0.401 164 G N 2.761 111.562 108.800 0.001 0.000 2.498 164 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.651 164 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.651 164 G C -1.138 173.767 174.900 0.007 0.000 1.284 164 G CA -1.030 44.073 45.100 0.006 0.000 0.950 164 G HN 0.594 nan 8.290 nan 0.000 0.511 165 N N 0.220 118.928 118.700 0.013 0.000 2.443 165 N HA 0.538 5.278 4.740 -0.000 0.000 0.269 165 N C 0.288 175.803 175.510 0.009 0.000 0.985 165 N CA -0.739 52.321 53.050 0.017 0.000 0.921 165 N CB 1.303 39.810 38.487 0.033 0.000 1.195 165 N HN 0.546 nan 8.380 nan 0.000 0.492 166 L N 1.888 123.111 121.223 -0.000 0.000 2.417 166 L HA 0.392 4.732 4.340 -0.000 0.000 0.268 166 L C 0.734 177.585 176.870 -0.032 0.000 1.158 166 L CA -0.358 54.473 54.840 -0.016 0.000 0.819 166 L CB 0.495 42.542 42.059 -0.020 0.000 1.112 166 L HN 0.366 nan 8.230 nan 0.000 0.458 167 R N 0.896 121.361 120.500 -0.058 0.000 2.598 167 R HA 0.547 4.887 4.340 -0.000 0.000 0.279 167 R C -0.887 175.297 176.300 -0.194 0.000 0.984 167 R CA -0.879 55.175 56.100 -0.077 0.000 0.999 167 R CB 1.996 32.270 30.300 -0.044 0.000 1.114 167 R HN 0.320 nan 8.270 nan 0.000 0.493 168 V N 3.344 123.115 119.914 -0.237 0.000 2.546 168 V HA 0.326 4.446 4.120 -0.000 0.000 0.284 168 V C 0.479 176.238 176.094 -0.558 0.000 1.050 168 V CA -0.093 61.900 62.300 -0.513 0.000 0.981 168 V CB 1.048 32.457 31.823 -0.690 0.000 0.990 168 V HN 0.667 nan 8.190 nan 0.000 0.474 169 R N 2.401 122.470 120.500 -0.718 0.000 2.867 169 R HA 0.615 4.955 4.340 -0.000 0.000 0.268 169 R C -1.213 174.957 176.300 -0.216 0.000 1.014 169 R CA -1.020 54.841 56.100 -0.399 0.000 0.946 169 R CB 2.280 32.282 30.300 -0.497 0.000 1.208 169 R HN 0.676 nan 8.270 nan 0.000 0.477 170 E N 1.295 121.633 120.200 0.229 0.000 2.102 170 E HA 0.087 4.437 4.350 -0.000 0.000 0.263 170 E C -1.062 175.753 176.600 0.358 0.000 0.894 170 E CA -0.442 56.181 56.400 0.372 0.000 0.746 170 E CB 0.448 30.452 29.700 0.507 0.000 1.129 170 E HN 0.392 nan 8.360 nan 0.000 0.416 171 H N 6.569 125.852 119.070 0.355 0.000 2.886 171 H HA 0.067 4.623 4.556 -0.000 0.000 0.329 171 H C -1.531 173.886 175.328 0.150 0.000 1.044 171 H CA -1.308 54.882 56.048 0.238 0.000 1.456 171 H CB 1.397 31.210 29.762 0.084 0.000 1.464 171 H HN 0.515 nan 8.280 nan 0.000 0.573 172 P HA -0.126 nan 4.420 nan 0.000 0.224 172 P C 0.949 178.334 177.300 0.142 0.000 1.142 172 P CA 1.027 64.142 63.100 0.025 0.000 0.778 172 P CB 0.554 32.211 31.700 -0.071 0.000 0.764 173 L N -2.584 118.854 121.223 0.358 0.000 2.815 173 L HA 0.204 4.544 4.340 -0.000 0.000 0.241 173 L C 2.080 179.060 176.870 0.183 0.000 1.047 173 L CA 0.165 55.162 54.840 0.262 0.000 0.939 173 L CB -0.048 42.149 42.059 0.230 0.000 1.490 173 L HN -0.253 nan 8.230 nan 0.000 0.510 174 L N 0.004 121.323 121.223 0.160 0.000 2.607 174 L HA 0.430 4.770 4.340 -0.000 0.000 0.228 174 L C 0.832 177.714 176.870 0.019 0.000 1.123 174 L CA 0.303 55.102 54.840 -0.068 0.000 0.890 174 L CB -0.111 41.716 42.059 -0.387 0.000 1.103 174 L HN 0.324 nan 8.230 nan 0.000 0.468 175 G N 0.346 109.233 108.800 0.146 0.000 2.566 175 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.599 175 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.599 175 G C -3.055 171.978 174.900 0.222 0.000 1.292 175 G CA -1.067 44.125 45.100 0.154 0.000 0.922 175 G HN -0.082 nan 8.290 nan 0.000 0.514 176 P HA 0.595 nan 4.420 nan 0.000 0.277 176 P C -0.893 176.432 177.300 0.041 0.000 1.240 176 P CA 0.031 63.101 63.100 -0.050 0.000 0.798 176 P CB 0.604 32.019 31.700 -0.475 0.000 0.979 177 Y N -1.921 118.244 120.300 -0.224 0.000 2.641 177 Y HA 0.545 5.095 4.550 -0.000 0.000 0.333 177 Y C -1.782 174.020 175.900 -0.162 0.000 1.174 177 Y CA -1.583 56.425 58.100 -0.155 0.000 1.057 177 Y CB 0.189 38.604 38.460 -0.074 0.000 1.322 177 Y HN 0.053 nan 8.280 nan 0.000 0.457 178 V N 2.621 122.458 119.914 -0.128 0.000 2.385 178 V HA 0.228 4.347 4.120 -0.000 0.000 0.269 178 V C 0.160 176.226 176.094 -0.045 0.000 1.043 178 V CA -0.489 61.706 62.300 -0.174 0.000 0.906 178 V CB 0.894 32.668 31.823 -0.082 0.000 0.995 178 V HN 0.820 nan 8.190 nan 0.000 0.467 179 E N 4.315 124.429 120.200 -0.144 0.000 2.415 179 E HA -0.005 4.345 4.350 -0.000 0.000 0.263 179 E C 0.334 176.965 176.600 0.051 0.000 0.995 179 E CA 0.184 56.604 56.400 0.034 0.000 0.915 179 E CB 0.199 29.886 29.700 -0.022 0.000 0.951 179 E HN 0.747 nan 8.360 nan 0.000 0.449 180 D N 1.772 122.225 120.400 0.089 0.000 2.911 180 D HA -0.244 4.396 4.640 -0.000 0.000 0.227 180 D C -0.436 175.884 176.300 0.034 0.000 1.164 180 D CA 0.607 54.639 54.000 0.052 0.000 0.782 180 D CB -0.977 39.844 40.800 0.035 0.000 1.094 180 D HN 0.262 nan 8.370 nan 0.000 0.425 181 L N 0.991 122.238 121.223 0.040 0.000 2.349 181 L HA 0.264 4.604 4.340 -0.000 0.000 0.275 181 L C 0.687 177.567 176.870 0.017 0.000 1.115 181 L CA -0.142 54.711 54.840 0.021 0.000 0.820 181 L CB 1.398 43.467 42.059 0.017 0.000 1.135 181 L HN 0.061 nan 8.230 nan 0.000 0.445 182 S N 4.395 120.099 115.700 0.008 0.000 2.523 182 S HA 0.367 4.837 4.470 -0.000 0.000 0.275 182 S C -0.334 174.263 174.600 -0.006 0.000 1.281 182 S CA -0.618 57.584 58.200 0.003 0.000 1.050 182 S CB 0.600 63.802 63.200 0.003 0.000 0.937 182 S HN 0.699 nan 8.310 nan 0.000 0.492 183 K N 4.201 124.596 120.400 -0.010 0.000 2.483 183 K HA 0.499 4.819 4.320 -0.000 0.000 0.256 183 K C -1.339 175.251 176.600 -0.016 0.000 0.961 183 K CA -0.610 55.664 56.287 -0.023 0.000 0.873 183 K CB 0.656 33.143 32.500 -0.023 0.000 1.107 183 K HN 0.780 nan 8.250 nan 0.000 0.432 184 L N 3.477 124.688 121.223 -0.019 0.000 2.307 184 L HA 0.585 4.925 4.340 -0.000 0.000 0.284 184 L C 0.072 176.948 176.870 0.010 0.000 1.023 184 L CA -1.177 53.660 54.840 -0.004 0.000 0.810 184 L CB 1.813 43.872 42.059 0.000 0.000 1.231 184 L HN 0.699 nan 8.230 nan 0.000 0.423 185 A N 3.555 126.388 122.820 0.021 0.000 2.362 185 A HA 0.595 4.915 4.320 -0.000 0.000 0.276 185 A C -0.177 177.446 177.584 0.065 0.000 1.153 185 A CA -0.412 51.652 52.037 0.046 0.000 0.813 185 A CB 0.550 19.573 19.000 0.039 0.000 1.081 185 A HN 0.570 nan 8.150 nan 0.000 0.507 186 V N 0.889 120.874 119.914 0.119 0.000 2.680 186 V HA 0.786 4.906 4.120 -0.000 0.000 0.309 186 V C 0.415 176.645 176.094 0.227 0.000 1.052 186 V CA 0.185 62.565 62.300 0.134 0.000 0.908 186 V CB 1.256 33.171 31.823 0.153 0.000 1.001 186 V HN 1.052 nan 8.190 nan 0.000 0.431 187 T N -0.913 113.710 114.554 0.115 0.000 3.044 187 T HA 0.422 4.772 4.350 -0.000 0.000 0.260 187 T C 0.555 175.255 174.700 0.001 0.000 1.019 187 T CA 0.456 62.655 62.100 0.164 0.000 0.921 187 T CB -0.321 68.603 68.868 0.094 0.000 1.053 187 T HN 1.485 nan 8.240 nan 0.000 0.533 188 S N -0.600 114.853 115.700 -0.411 0.000 2.596 188 S HA 0.503 4.973 4.470 -0.000 0.000 0.270 188 S C 0.099 173.960 174.600 -1.232 0.000 1.155 188 S CA -0.875 56.872 58.200 -0.755 0.000 0.827 188 S CB 1.155 64.171 63.200 -0.305 0.000 1.130 188 S HN 0.022 nan 8.310 nan 0.000 0.467 189 Y N 2.271 121.912 120.300 -1.098 0.000 2.133 189 Y HA -0.024 4.526 4.550 -0.000 0.000 0.287 189 Y C 1.919 177.619 175.900 -0.333 0.000 1.134 189 Y CA 2.304 60.011 58.100 -0.655 0.000 1.133 189 Y CB -0.768 37.528 38.460 -0.273 0.000 0.987 189 Y HN 0.745 nan 8.280 nan 0.000 0.502 190 N N 0.777 119.217 118.700 -0.433 0.000 2.258 190 N HA -0.181 4.559 4.740 -0.000 0.000 0.187 190 N C 1.245 176.537 175.510 -0.364 0.000 1.012 190 N CA 1.698 54.503 53.050 -0.409 0.000 0.870 190 N CB -0.481 37.894 38.487 -0.188 0.000 0.977 190 N HN 0.493 nan 8.380 nan 0.000 0.434 191 D N 0.531 120.735 120.400 -0.327 0.000 2.123 191 D HA 0.019 4.659 4.640 -0.000 0.000 0.200 191 D C 1.932 178.115 176.300 -0.196 0.000 0.976 191 D CA 0.260 54.126 54.000 -0.223 0.000 0.831 191 D CB -0.059 40.629 40.800 -0.187 0.000 0.974 191 D HN 0.217 nan 8.370 nan 0.000 0.469 192 I N 0.185 120.607 120.570 -0.246 0.000 2.546 192 I HA -0.232 3.938 4.170 -0.000 0.000 0.255 192 I C 1.967 177.992 176.117 -0.152 0.000 1.163 192 I CA 0.839 62.092 61.300 -0.077 0.000 1.457 192 I CB 0.197 38.273 38.000 0.126 0.000 1.092 192 I HN -0.086 nan 8.210 nan 0.000 0.434 193 Q N 1.076 120.624 119.800 -0.419 0.000 2.119 193 Q HA -0.245 4.095 4.340 -0.000 0.000 0.201 193 Q C 1.607 177.475 176.000 -0.220 0.000 0.972 193 Q CA 1.973 57.513 55.803 -0.439 0.000 0.847 193 Q CB -0.215 28.068 28.738 -0.759 0.000 0.903 193 Q HN 0.432 nan 8.270 nan 0.000 0.433 194 D N -0.388 119.900 120.400 -0.187 0.000 2.097 194 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 194 D C 1.807 178.087 176.300 -0.035 0.000 0.989 194 D CA 1.098 55.038 54.000 -0.100 0.000 0.827 194 D CB -0.163 40.583 40.800 -0.091 0.000 0.966 194 D HN 0.294 nan 8.370 nan 0.000 0.456 195 L N -0.142 121.076 121.223 -0.008 0.000 2.046 195 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 195 L C 2.580 179.540 176.870 0.149 0.000 1.077 195 L CA 0.793 55.677 54.840 0.073 0.000 0.747 195 L CB -0.320 41.792 42.059 0.088 0.000 0.896 195 L HN 0.087 nan 8.230 nan 0.000 0.432 196 M N -0.398 119.265 119.600 0.104 0.000 2.065 196 M HA -0.248 4.232 4.480 -0.000 0.000 0.259 196 M C 1.962 178.326 176.300 0.107 0.000 1.071 196 M CA 1.812 57.163 55.300 0.085 0.000 1.109 196 M CB -0.633 31.896 32.600 -0.119 0.000 1.313 196 M HN 0.217 nan 8.290 nan 0.000 0.408 197 D N -0.058 120.354 120.400 0.020 0.000 2.133 197 D HA -0.167 4.472 4.640 -0.000 0.000 0.195 197 D C 2.054 178.381 176.300 0.046 0.000 0.997 197 D CA 1.559 55.569 54.000 0.015 0.000 0.840 197 D CB -0.437 40.348 40.800 -0.024 0.000 0.947 197 D HN 0.255 nan 8.370 nan 0.000 0.452 198 S N -0.430 115.302 115.700 0.054 0.000 2.368 198 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 198 S C 2.022 176.666 174.600 0.073 0.000 1.030 198 S CA 1.692 59.922 58.200 0.050 0.000 0.999 198 S CB -0.417 62.810 63.200 0.044 0.000 0.844 198 S HN 0.364 nan 8.310 nan 0.000 0.459 199 G N 1.439 110.343 108.800 0.174 0.000 2.394 199 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 199 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 199 G C 1.443 176.379 174.900 0.060 0.000 1.165 199 G CA 0.557 45.745 45.100 0.147 0.000 0.784 199 G HN 0.496 nan 8.290 nan 0.000 0.535 200 N N 0.583 119.408 118.700 0.209 0.000 2.223 200 N HA -0.073 4.667 4.740 -0.000 0.000 0.185 200 N C 1.940 177.467 175.510 0.029 0.000 1.016 200 N CA 0.880 54.003 53.050 0.121 0.000 0.863 200 N CB -0.226 38.325 38.487 0.108 0.000 0.983 200 N HN 0.391 nan 8.380 nan 0.000 0.429 201 K N 0.819 121.232 120.400 0.021 0.000 2.026 201 K HA 0.005 4.325 4.320 -0.000 0.000 0.208 201 K C 1.854 178.438 176.600 -0.026 0.000 1.048 201 K CA 1.199 57.484 56.287 -0.004 0.000 0.929 201 K CB -0.072 32.427 32.500 -0.001 0.000 0.713 201 K HN 0.097 nan 8.250 nan 0.000 0.439 202 A N 1.356 124.150 122.820 -0.042 0.000 2.019 202 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 202 A C 1.910 179.440 177.584 -0.090 0.000 1.164 202 A CA 1.115 53.110 52.037 -0.069 0.000 0.644 202 A CB -0.366 18.581 19.000 -0.087 0.000 0.805 202 A HN 0.301 nan 8.150 nan 0.000 0.449 203 R N -0.584 119.859 120.500 -0.095 0.000 2.148 203 R HA -0.057 4.283 4.340 -0.000 0.000 0.223 203 R C 1.132 177.392 176.300 -0.067 0.000 1.088 203 R CA 1.564 57.607 56.100 -0.095 0.000 0.985 203 R CB -0.277 29.977 30.300 -0.078 0.000 0.880 203 R HN 0.670 nan 8.270 nan 0.000 0.451 204 T N -2.202 112.323 114.554 -0.048 0.000 3.252 204 T HA 0.226 4.576 4.350 -0.000 0.000 0.286 204 T C 0.656 175.334 174.700 -0.037 0.000 1.013 204 T CA -0.565 61.511 62.100 -0.039 0.000 0.914 204 T CB -0.249 68.606 68.868 -0.022 0.000 1.131 204 T HN -0.068 nan 8.240 nan 0.000 0.529 205 V N -0.300 119.587 119.914 -0.044 0.000 3.432 205 V HA 0.632 4.752 4.120 -0.000 0.000 0.304 205 V C 2.122 178.192 176.094 -0.040 0.000 1.107 205 V CA 0.021 62.298 62.300 -0.039 0.000 1.153 205 V CB -0.643 31.155 31.823 -0.042 0.000 1.072 205 V HN 0.341 nan 8.190 nan 0.000 0.485 206 A N 1.439 124.239 122.820 -0.034 0.000 1.902 206 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 206 A C 2.282 179.842 177.584 -0.040 0.000 1.181 206 A CA 2.219 54.237 52.037 -0.032 0.000 0.623 206 A CB -1.230 17.755 19.000 -0.026 0.000 0.818 206 A HN 1.609 nan 8.150 nan 0.000 0.443 207 A N -0.213 122.581 122.820 -0.043 0.000 2.070 207 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 207 A C 2.249 179.791 177.584 -0.070 0.000 1.159 207 A CA 2.221 54.228 52.037 -0.050 0.000 0.656 207 A CB -1.284 17.687 19.000 -0.048 0.000 0.800 207 A HN 0.822 nan 8.150 nan 0.000 0.453 208 T N -2.578 111.929 114.554 -0.078 0.000 3.072 208 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 208 T C 1.270 175.911 174.700 -0.099 0.000 1.127 208 T CA 1.065 63.102 62.100 -0.106 0.000 1.107 208 T CB -0.469 68.337 68.868 -0.102 0.000 0.910 208 T HN 0.481 nan 8.240 nan 0.000 0.513 209 N N 0.702 119.361 118.700 -0.069 0.000 2.467 209 N HA 0.185 4.925 4.740 -0.000 0.000 0.184 209 N C 1.623 177.103 175.510 -0.050 0.000 1.106 209 N CA 0.398 53.416 53.050 -0.054 0.000 0.892 209 N CB -0.149 38.315 38.487 -0.037 0.000 0.969 209 N HN 0.497 nan 8.380 nan 0.000 0.454 210 M N 0.466 120.031 119.600 -0.058 0.000 2.067 210 M HA -0.084 4.395 4.480 -0.000 0.000 0.260 210 M C 0.637 176.910 176.300 -0.046 0.000 1.069 210 M CA 1.387 56.659 55.300 -0.046 0.000 1.117 210 M CB -0.006 32.566 32.600 -0.048 0.000 1.334 210 M HN -0.001 nan 8.290 nan 0.000 0.407 211 N N 0.041 118.688 118.700 -0.089 0.000 2.204 211 N HA 0.087 4.827 4.740 -0.000 0.000 0.219 211 N C -0.789 174.652 175.510 -0.116 0.000 1.151 211 N CA 0.155 53.152 53.050 -0.088 0.000 0.867 211 N CB 0.406 38.790 38.487 -0.172 0.000 1.043 211 N HN 0.281 nan 8.380 nan 0.000 0.516 212 E N -0.016 120.124 120.200 -0.101 0.000 2.238 212 E HA -0.220 4.130 4.350 -0.000 0.000 0.219 212 E C 0.445 176.976 176.600 -0.115 0.000 1.275 212 E CA 0.763 57.114 56.400 -0.082 0.000 0.714 212 E CB -1.569 28.110 29.700 -0.035 0.000 1.154 212 E HN 0.482 nan 8.360 nan 0.000 0.363 213 T N -3.381 111.039 114.554 -0.223 0.000 3.025 213 T HA -0.185 4.165 4.350 -0.000 0.000 0.270 213 T C 1.817 176.438 174.700 -0.131 0.000 1.126 213 T CA 1.144 63.077 62.100 -0.278 0.000 1.105 213 T CB -0.088 68.525 68.868 -0.426 0.000 0.884 213 T HN 0.362 nan 8.240 nan 0.000 0.522 214 S N 1.859 117.504 115.700 -0.092 0.000 2.453 214 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 214 S C 2.024 176.608 174.600 -0.026 0.000 1.005 214 S CA 0.804 58.973 58.200 -0.051 0.000 0.949 214 S CB -0.534 62.642 63.200 -0.040 0.000 0.774 214 S HN 0.734 nan 8.310 nan 0.000 0.510 215 S N -0.100 115.584 115.700 -0.028 0.000 2.603 215 S HA 0.386 4.856 4.470 -0.000 0.000 0.232 215 S C 1.286 175.878 174.600 -0.013 0.000 1.016 215 S CA -0.812 57.378 58.200 -0.017 0.000 0.976 215 S CB 0.049 63.239 63.200 -0.017 0.000 0.921 215 S HN 0.439 nan 8.310 nan 0.000 0.516 216 R N 1.652 122.155 120.500 0.006 0.000 2.437 216 R HA 0.302 4.642 4.340 -0.000 0.000 0.257 216 R C 0.195 176.534 176.300 0.065 0.000 0.927 216 R CA 0.457 56.592 56.100 0.058 0.000 1.078 216 R CB 0.830 31.245 30.300 0.192 0.000 1.161 216 R HN 0.548 nan 8.270 nan 0.000 0.529 217 S N -0.040 115.667 115.700 0.011 0.000 2.638 217 S HA 0.441 4.911 4.470 -0.000 0.000 0.302 217 S C -0.513 174.004 174.600 -0.138 0.000 1.096 217 S CA -0.882 57.297 58.200 -0.035 0.000 0.953 217 S CB 1.833 65.086 63.200 0.089 0.000 1.107 217 S HN 0.087 nan 8.310 nan 0.000 0.503 218 H N 0.586 119.733 119.070 0.128 0.000 2.467 218 H HA 0.654 5.210 4.556 -0.000 0.000 0.326 218 H C -0.122 175.279 175.328 0.122 0.000 1.094 218 H CA -0.319 55.804 56.048 0.126 0.000 1.253 218 H CB 1.370 31.220 29.762 0.148 0.000 1.439 218 H HN 0.888 nan 8.280 nan 0.000 0.479 219 A N 3.724 126.692 122.820 0.246 0.000 2.260 219 A HA 0.477 4.797 4.320 -0.000 0.000 0.314 219 A C -0.279 177.480 177.584 0.292 0.000 1.257 219 A CA -0.613 51.562 52.037 0.231 0.000 0.871 219 A CB 0.418 19.554 19.000 0.227 0.000 1.166 219 A HN 0.438 nan 8.150 nan 0.000 0.522 220 V N 3.274 123.366 119.914 0.297 0.000 2.378 220 V HA 0.337 4.457 4.120 -0.000 0.000 0.288 220 V C -0.922 175.375 176.094 0.339 0.000 1.016 220 V CA -0.239 62.213 62.300 0.253 0.000 0.840 220 V CB 1.044 32.961 31.823 0.157 0.000 0.994 220 V HN 0.780 nan 8.190 nan 0.000 0.431 221 F N 5.572 125.566 119.950 0.074 0.000 2.308 221 F HA 0.498 5.025 4.527 -0.000 0.000 0.370 221 F C 0.372 176.133 175.800 -0.065 0.000 1.100 221 F CA -0.222 57.727 58.000 -0.085 0.000 1.108 221 F CB 0.563 39.351 39.000 -0.354 0.000 1.293 221 F HN 0.512 nan 8.300 nan 0.000 0.478 222 N N 6.635 125.142 118.700 -0.322 0.000 2.430 222 N HA 0.586 5.325 4.740 -0.000 0.000 0.292 222 N C -1.213 174.115 175.510 -0.302 0.000 1.051 222 N CA -0.705 52.217 53.050 -0.213 0.000 0.917 222 N CB 1.885 40.304 38.487 -0.114 0.000 1.164 222 N HN 0.424 nan 8.380 nan 0.000 0.484 223 I N 2.945 123.431 120.570 -0.140 0.000 2.466 223 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 223 I C -0.725 175.374 176.117 -0.030 0.000 1.026 223 I CA -0.751 60.490 61.300 -0.098 0.000 1.078 223 I CB 1.788 39.764 38.000 -0.040 0.000 1.249 223 I HN 0.327 nan 8.210 nan 0.000 0.429 224 I N 6.489 127.050 120.570 -0.016 0.000 2.306 224 I HA 0.214 4.384 4.170 -0.000 0.000 0.288 224 I C -0.530 175.639 176.117 0.087 0.000 1.036 224 I CA -0.354 60.956 61.300 0.016 0.000 1.221 224 I CB 0.531 38.525 38.000 -0.011 0.000 1.385 224 I HN 0.354 nan 8.210 nan 0.000 0.472 225 F N 6.505 126.386 119.950 -0.114 0.000 2.385 225 F HA 0.465 4.992 4.527 -0.000 0.000 0.360 225 F C 0.096 175.822 175.800 -0.124 0.000 1.122 225 F CA -0.600 57.309 58.000 -0.152 0.000 1.090 225 F CB 0.979 39.837 39.000 -0.237 0.000 1.150 225 F HN 0.308 nan 8.300 nan 0.000 0.472 226 T N 6.409 120.781 114.554 -0.303 0.000 2.779 226 T HA 0.362 4.712 4.350 -0.000 0.000 0.280 226 T C -0.600 173.791 174.700 -0.514 0.000 0.987 226 T CA -0.604 61.273 62.100 -0.371 0.000 0.966 226 T CB 1.154 69.920 68.868 -0.171 0.000 0.933 226 T HN 0.504 nan 8.240 nan 0.000 0.442 227 Q N 2.493 121.971 119.800 -0.536 0.000 2.348 227 Q HA 0.361 4.701 4.340 -0.000 0.000 0.265 227 Q C -0.633 175.143 176.000 -0.372 0.000 0.998 227 Q CA -0.640 54.873 55.803 -0.482 0.000 0.831 227 Q CB 1.931 30.431 28.738 -0.396 0.000 1.251 227 Q HN 0.430 nan 8.270 nan 0.000 0.456 228 K N 2.531 122.685 120.400 -0.410 0.000 2.263 228 K HA 0.347 4.667 4.320 -0.000 0.000 0.272 228 K C -0.504 175.951 176.600 -0.242 0.000 1.033 228 K CA -0.526 55.601 56.287 -0.266 0.000 0.884 228 K CB 1.697 34.068 32.500 -0.215 0.000 1.107 228 K HN 0.254 nan 8.250 nan 0.000 0.460 229 R N 3.664 124.075 120.500 -0.149 0.000 2.246 229 R HA 0.133 4.473 4.340 -0.000 0.000 0.332 229 R C -0.732 175.565 176.300 -0.006 0.000 0.974 229 R CA -0.399 55.648 56.100 -0.089 0.000 0.837 229 R CB 0.531 30.781 30.300 -0.084 0.000 1.145 229 R HN 0.704 nan 8.270 nan 0.000 0.467 230 H N 2.123 121.136 119.070 -0.095 0.000 2.505 230 H HA 0.157 4.713 4.556 -0.000 0.000 0.355 230 H C -1.184 174.113 175.328 -0.052 0.000 1.179 230 H CA -0.266 55.740 56.048 -0.069 0.000 1.343 230 H CB 1.713 31.438 29.762 -0.061 0.000 1.501 230 H HN 0.587 nan 8.280 nan 0.000 0.569 231 D N 1.703 121.754 120.400 -0.582 0.000 2.736 231 D HA 0.257 4.897 4.640 -0.000 0.000 0.243 231 D C 0.135 176.113 176.300 -0.535 0.000 1.304 231 D CA -0.173 53.588 54.000 -0.398 0.000 0.934 231 D CB 1.416 42.094 40.800 -0.203 0.000 1.382 231 D HN 0.605 nan 8.370 nan 0.000 0.571 232 A N 3.687 126.294 122.820 -0.355 0.000 2.067 232 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 232 A C 1.786 179.289 177.584 -0.134 0.000 1.158 232 A CA 0.962 52.866 52.037 -0.222 0.000 0.661 232 A CB -0.288 18.662 19.000 -0.083 0.000 0.801 232 A HN 0.678 nan 8.150 nan 0.000 0.452 233 E N -0.264 119.865 120.200 -0.119 0.000 1.999 233 E HA -0.079 4.270 4.350 -0.000 0.000 0.194 233 E C -0.090 176.467 176.600 -0.072 0.000 0.995 233 E CA 1.206 57.560 56.400 -0.076 0.000 0.825 233 E CB -0.059 29.602 29.700 -0.065 0.000 0.777 233 E HN 0.346 nan 8.360 nan 0.000 0.459 234 T N 1.697 116.202 114.554 -0.083 0.000 2.842 234 T HA 0.182 4.532 4.350 -0.000 0.000 0.308 234 T C -0.377 174.267 174.700 -0.093 0.000 1.041 234 T CA -0.349 61.710 62.100 -0.069 0.000 0.964 234 T CB 0.402 69.240 68.868 -0.049 0.000 0.972 234 T HN 0.074 nan 8.240 nan 0.000 0.460 235 N N 4.267 122.918 118.700 -0.081 0.000 2.410 235 N HA 0.243 4.983 4.740 -0.000 0.000 0.281 235 N C -0.948 174.541 175.510 -0.035 0.000 1.241 235 N CA 0.257 53.248 53.050 -0.099 0.000 0.998 235 N CB 0.098 38.584 38.487 -0.001 0.000 1.376 235 N HN 0.424 nan 8.380 nan 0.000 0.490 236 I N 0.800 121.322 120.570 -0.080 0.000 2.785 236 I HA 0.049 4.219 4.170 -0.000 0.000 0.293 236 I C -0.508 175.616 176.117 0.011 0.000 1.446 236 I CA -0.329 60.974 61.300 0.005 0.000 1.028 236 I CB 2.255 40.243 38.000 -0.019 0.000 1.349 236 I HN 0.098 nan 8.210 nan 0.000 0.438 237 T N 3.299 117.887 114.554 0.056 0.000 2.882 237 T HA 0.658 5.008 4.350 -0.000 0.000 0.287 237 T C -0.398 174.286 174.700 -0.026 0.000 0.992 237 T CA -0.585 61.532 62.100 0.028 0.000 1.076 237 T CB 0.925 69.804 68.868 0.018 0.000 0.961 237 T HN 0.652 nan 8.240 nan 0.000 0.490 238 T N 0.117 114.641 114.554 -0.051 0.000 2.812 238 T HA 0.500 4.850 4.350 -0.000 0.000 0.282 238 T C -0.605 174.038 174.700 -0.094 0.000 0.990 238 T CA -0.995 61.066 62.100 -0.065 0.000 0.960 238 T CB 1.705 70.535 68.868 -0.063 0.000 0.948 238 T HN 0.648 nan 8.240 nan 0.000 0.438 239 E N 2.258 122.399 120.200 -0.099 0.000 2.249 239 E HA 0.346 4.695 4.350 -0.000 0.000 0.280 239 E C -0.898 175.617 176.600 -0.142 0.000 1.016 239 E CA -0.761 55.562 56.400 -0.129 0.000 0.830 239 E CB 0.904 30.537 29.700 -0.113 0.000 1.081 239 E HN 0.575 nan 8.360 nan 0.000 0.395 240 K N 3.514 123.800 120.400 -0.190 0.000 2.450 240 K HA 0.338 4.658 4.320 -0.000 0.000 0.257 240 K C -1.635 174.818 176.600 -0.246 0.000 0.953 240 K CA -0.674 55.489 56.287 -0.206 0.000 0.844 240 K CB 1.682 34.046 32.500 -0.226 0.000 1.103 240 K HN 0.274 nan 8.250 nan 0.000 0.429 241 V N 2.877 122.678 119.914 -0.187 0.000 2.384 241 V HA 0.417 4.537 4.120 -0.000 0.000 0.287 241 V C -0.549 175.475 176.094 -0.116 0.000 1.020 241 V CA -0.722 61.480 62.300 -0.163 0.000 0.850 241 V CB 1.643 33.401 31.823 -0.109 0.000 0.987 241 V HN 0.747 nan 8.190 nan 0.000 0.436 242 S N 4.535 120.180 115.700 -0.091 0.000 2.503 242 S HA 0.585 5.055 4.470 -0.000 0.000 0.301 242 S C -0.615 174.012 174.600 0.046 0.000 1.087 242 S CA -0.961 57.238 58.200 -0.003 0.000 1.042 242 S CB 1.519 64.741 63.200 0.037 0.000 1.043 242 S HN 0.608 nan 8.310 nan 0.000 0.489 243 K N 2.545 122.977 120.400 0.053 0.000 2.307 243 K HA 0.505 4.825 4.320 -0.000 0.000 0.263 243 K C -1.020 175.613 176.600 0.055 0.000 0.973 243 K CA -0.296 56.017 56.287 0.043 0.000 0.846 243 K CB 1.583 34.100 32.500 0.029 0.000 1.100 243 K HN 0.541 nan 8.250 nan 0.000 0.438 244 I N 1.884 122.477 120.570 0.038 0.000 2.362 244 I HA 0.167 4.337 4.170 -0.000 0.000 0.289 244 I C -0.291 175.837 176.117 0.018 0.000 0.994 244 I CA -0.502 60.821 61.300 0.038 0.000 1.158 244 I CB 1.784 39.806 38.000 0.036 0.000 1.315 244 I HN 0.361 nan 8.210 nan 0.000 0.451 245 S N 7.538 123.234 115.700 -0.006 0.000 2.498 245 S HA 0.613 5.083 4.470 -0.000 0.000 0.317 245 S C -0.437 174.105 174.600 -0.098 0.000 1.090 245 S CA -0.597 57.577 58.200 -0.042 0.000 1.089 245 S CB 1.177 64.333 63.200 -0.073 0.000 0.997 245 S HN 0.372 nan 8.310 nan 0.000 0.470 246 L N 3.587 124.800 121.223 -0.016 0.000 2.298 246 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 246 L C -0.862 175.993 176.870 -0.026 0.000 1.013 246 L CA -0.814 54.001 54.840 -0.041 0.000 0.824 246 L CB 1.300 43.373 42.059 0.024 0.000 1.221 246 L HN 0.311 nan 8.230 nan 0.000 0.418 247 V N 1.368 121.207 119.914 -0.124 0.000 2.555 247 V HA 0.338 4.458 4.120 -0.000 0.000 0.302 247 V C -0.582 175.578 176.094 0.110 0.000 1.038 247 V CA -0.518 61.781 62.300 -0.002 0.000 0.887 247 V CB 2.268 34.048 31.823 -0.073 0.000 0.991 247 V HN 0.608 nan 8.190 nan 0.000 0.434 248 D N 4.482 124.982 120.400 0.167 0.000 2.477 248 D HA 0.382 5.022 4.640 -0.000 0.000 0.239 248 D C -0.090 176.337 176.300 0.211 0.000 1.102 248 D CA -0.265 53.833 54.000 0.163 0.000 0.901 248 D CB 0.637 41.522 40.800 0.141 0.000 1.026 248 D HN 0.394 nan 8.370 nan 0.000 0.515 249 L N 1.460 122.829 121.223 0.243 0.000 2.482 249 L HA 0.291 4.631 4.340 -0.000 0.000 0.273 249 L C 1.326 178.335 176.870 0.231 0.000 1.228 249 L CA -0.574 54.466 54.840 0.332 0.000 0.827 249 L CB 0.321 42.528 42.059 0.247 0.000 1.099 249 L HN 0.316 nan 8.230 nan 0.000 0.494 250 A N 1.214 124.220 122.820 0.311 0.000 2.406 250 A HA 0.413 4.733 4.320 -0.000 0.000 0.243 250 A C 0.674 178.236 177.584 -0.036 0.000 1.082 250 A CA 0.083 52.132 52.037 0.021 0.000 0.786 250 A CB -0.075 18.824 19.000 -0.168 0.000 1.029 250 A HN 0.826 nan 8.150 nan 0.000 0.495 251 G N 0.329 109.085 108.800 -0.073 0.000 2.272 251 G HA2 0.311 4.271 3.960 -0.000 0.000 0.247 251 G HA3 0.311 4.271 3.960 -0.000 0.000 0.247 251 G C 1.067 175.859 174.900 -0.180 0.000 1.272 251 G CA 0.402 45.424 45.100 -0.130 0.000 0.921 251 G HN 1.477 nan 8.290 nan 0.000 0.495 252 S N 1.043 116.543 115.700 -0.333 0.000 2.547 252 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 252 S C 1.689 176.195 174.600 -0.158 0.000 0.980 252 S CA 1.160 59.139 58.200 -0.368 0.000 0.941 252 S CB 0.063 62.815 63.200 -0.747 0.000 0.763 252 S HN 0.781 nan 8.310 nan 0.000 0.532 253 E N 1.704 121.835 120.200 -0.115 0.000 2.385 253 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 253 E C 1.253 177.834 176.600 -0.032 0.000 1.013 253 E CA 0.136 56.503 56.400 -0.055 0.000 0.866 253 E CB -0.243 29.431 29.700 -0.044 0.000 0.832 253 E HN 0.456 nan 8.360 nan 0.000 0.500 254 R N 1.141 121.619 120.500 -0.037 0.000 2.356 254 R HA 0.362 4.702 4.340 -0.000 0.000 0.234 254 R C 0.680 176.975 176.300 -0.009 0.000 0.929 254 R CA 0.387 56.476 56.100 -0.018 0.000 1.084 254 R CB 0.268 30.557 30.300 -0.018 0.000 1.105 254 R HN 0.137 nan 8.270 nan 0.000 0.515 262 G N 0.217 109.022 108.800 0.010 0.000 2.184 262 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.206 262 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.206 262 G C -0.300 174.607 174.900 0.013 0.000 0.995 262 G CA 0.400 45.506 45.100 0.010 0.000 0.651 262 G HN 0.510 nan 8.290 nan 0.000 0.511 263 T N 3.270 117.831 114.554 0.011 0.000 2.780 263 T HA 0.523 4.872 4.350 -0.000 0.000 0.294 263 T C 0.729 175.435 174.700 0.010 0.000 0.949 263 T CA -0.513 61.595 62.100 0.012 0.000 1.074 263 T CB 1.136 70.009 68.868 0.007 0.000 0.910 263 T HN 0.320 nan 8.240 nan 0.000 0.501 264 R N 2.840 123.348 120.500 0.013 0.000 2.623 264 R HA 0.123 4.463 4.340 -0.000 0.000 0.271 264 R C 1.482 177.779 176.300 -0.004 0.000 1.043 264 R CA -0.235 55.870 56.100 0.007 0.000 1.083 264 R CB 0.428 30.736 30.300 0.014 0.000 0.974 264 R HN 0.663 nan 8.270 nan 0.000 0.436 265 L N 2.595 123.816 121.223 -0.004 0.000 1.997 265 L HA -0.301 4.039 4.340 -0.000 0.000 0.216 265 L C 2.062 178.922 176.870 -0.017 0.000 1.074 265 L CA 1.997 56.834 54.840 -0.006 0.000 0.763 265 L CB -0.437 41.620 42.059 -0.003 0.000 0.890 265 L HN 0.559 nan 8.230 nan 0.000 0.434 266 K N -0.393 119.991 120.400 -0.026 0.000 2.217 266 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 266 K C 2.005 178.557 176.600 -0.079 0.000 1.051 266 K CA 0.863 57.123 56.287 -0.045 0.000 0.952 266 K CB -0.052 32.421 32.500 -0.046 0.000 0.736 266 K HN 0.316 nan 8.250 nan 0.000 0.453 267 E N 0.060 120.206 120.200 -0.089 0.000 2.028 267 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 267 E C 2.251 178.804 176.600 -0.077 0.000 0.988 267 E CA 1.145 57.464 56.400 -0.135 0.000 0.799 267 E CB -0.189 29.465 29.700 -0.077 0.000 0.755 267 E HN 0.463 nan 8.360 nan 0.000 0.447 268 G N 1.211 109.989 108.800 -0.037 0.000 2.440 268 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 268 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 268 G C 1.676 176.573 174.900 -0.006 0.000 1.154 268 G CA 1.050 46.141 45.100 -0.015 0.000 0.767 268 G HN 0.352 nan 8.290 nan 0.000 0.552 269 A N 1.465 124.278 122.820 -0.011 0.000 1.851 269 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 269 A C 2.322 179.911 177.584 0.008 0.000 1.195 269 A CA 2.006 54.042 52.037 -0.000 0.000 0.622 269 A CB -0.623 18.373 19.000 -0.007 0.000 0.831 269 A HN 0.361 nan 8.150 nan 0.000 0.444 270 N N 0.066 118.760 118.700 -0.010 0.000 2.104 270 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 270 N C 1.741 177.286 175.510 0.058 0.000 1.024 270 N CA 1.699 54.755 53.050 0.010 0.000 0.853 270 N CB -0.471 37.993 38.487 -0.038 0.000 1.008 270 N HN 0.589 nan 8.380 nan 0.000 0.424 271 I N 1.231 121.821 120.570 0.033 0.000 2.252 271 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 271 I C 2.335 178.515 176.117 0.106 0.000 1.102 271 I CA 0.791 62.143 61.300 0.085 0.000 1.385 271 I CB -0.336 37.673 38.000 0.015 0.000 1.064 271 I HN 0.138 nan 8.210 nan 0.000 0.414 272 N N 1.857 120.596 118.700 0.066 0.000 2.058 272 N HA -0.258 4.482 4.740 -0.000 0.000 0.191 272 N C 1.833 177.394 175.510 0.085 0.000 1.037 272 N CA 1.820 54.912 53.050 0.071 0.000 0.848 272 N CB -0.152 38.365 38.487 0.049 0.000 1.021 272 N HN 0.244 nan 8.380 nan 0.000 0.422 273 K N 0.246 120.688 120.400 0.071 0.000 2.044 273 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 273 K C 2.127 178.780 176.600 0.088 0.000 1.049 273 K CA 1.796 58.124 56.287 0.068 0.000 0.927 273 K CB -0.131 32.402 32.500 0.054 0.000 0.713 273 K HN 0.094 nan 8.250 nan 0.000 0.443 274 S N 1.002 116.774 115.700 0.120 0.000 2.353 274 S HA -0.127 4.342 4.470 -0.000 0.000 0.222 274 S C 1.866 176.521 174.600 0.092 0.000 1.035 274 S CA 1.479 59.752 58.200 0.122 0.000 1.025 274 S CB -0.310 63.030 63.200 0.234 0.000 0.902 274 S HN 0.264 nan 8.310 nan 0.000 0.440 275 L N 0.951 122.255 121.223 0.134 0.000 2.093 275 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 275 L C 2.669 179.681 176.870 0.236 0.000 1.085 275 L CA 1.210 56.156 54.840 0.178 0.000 0.755 275 L CB -1.302 40.867 42.059 0.182 0.000 0.904 275 L HN 0.331 nan 8.230 nan 0.000 0.435 276 T N -1.054 113.604 114.554 0.173 0.000 2.746 276 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 276 T C 1.926 176.665 174.700 0.065 0.000 1.039 276 T CA 1.914 64.096 62.100 0.136 0.000 1.142 276 T CB -0.261 68.659 68.868 0.086 0.000 0.866 276 T HN 0.341 nan 8.240 nan 0.000 0.444 277 T N 2.423 117.008 114.554 0.050 0.000 2.746 277 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 277 T C 1.898 176.589 174.700 -0.014 0.000 1.039 277 T CA 0.813 62.919 62.100 0.010 0.000 1.142 277 T CB -0.482 68.405 68.868 0.031 0.000 0.866 277 T HN 0.122 nan 8.240 nan 0.000 0.444 278 L N 1.558 122.784 121.223 0.005 0.000 2.079 278 L HA 0.069 4.409 4.340 -0.000 0.000 0.210 278 L C 2.504 179.311 176.870 -0.105 0.000 1.081 278 L CA 1.964 56.766 54.840 -0.063 0.000 0.752 278 L CB -1.152 40.840 42.059 -0.111 0.000 0.896 278 L HN 0.286 nan 8.230 nan 0.000 0.433 279 G N -0.817 107.945 108.800 -0.064 0.000 2.418 279 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 279 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 279 G C 1.678 176.444 174.900 -0.223 0.000 1.158 279 G CA 0.872 45.806 45.100 -0.276 0.000 0.771 279 G HN 0.428 nan 8.290 nan 0.000 0.545 280 K N -0.036 120.278 120.400 -0.143 0.000 2.025 280 K HA 0.004 4.324 4.320 -0.000 0.000 0.207 280 K C 2.596 179.113 176.600 -0.137 0.000 1.049 280 K CA 1.005 57.213 56.287 -0.131 0.000 0.933 280 K CB -0.360 32.075 32.500 -0.107 0.000 0.714 280 K HN 0.192 nan 8.250 nan 0.000 0.438 281 V N 2.072 121.903 119.914 -0.138 0.000 2.255 281 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 281 V C 2.235 178.282 176.094 -0.078 0.000 1.051 281 V CA 1.837 64.060 62.300 -0.129 0.000 1.018 281 V CB -0.421 31.363 31.823 -0.065 0.000 0.641 281 V HN 0.286 nan 8.190 nan 0.000 0.445 282 I N 0.915 121.427 120.570 -0.096 0.000 2.226 282 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 282 I C 2.698 178.765 176.117 -0.083 0.000 1.100 282 I CA 1.842 63.093 61.300 -0.082 0.000 1.374 282 I CB -0.505 37.415 38.000 -0.134 0.000 1.057 282 I HN 0.518 nan 8.210 nan 0.000 0.413 283 S N 1.268 116.896 115.700 -0.119 0.000 2.383 283 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 283 S C 2.214 176.771 174.600 -0.072 0.000 1.026 283 S CA 0.877 59.015 58.200 -0.103 0.000 0.981 283 S CB -0.419 62.705 63.200 -0.127 0.000 0.818 283 S HN 0.392 nan 8.310 nan 0.000 0.472 284 A N 1.687 124.463 122.820 -0.074 0.000 1.898 284 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 284 A C 2.211 179.777 177.584 -0.029 0.000 1.181 284 A CA 1.366 53.369 52.037 -0.057 0.000 0.620 284 A CB -0.858 18.095 19.000 -0.078 0.000 0.819 284 A HN 0.472 nan 8.150 nan 0.000 0.442 285 L N -0.307 120.907 121.223 -0.016 0.000 2.042 285 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 285 L C 2.908 179.778 176.870 -0.000 0.000 1.076 285 L CA 1.964 56.811 54.840 0.011 0.000 0.749 285 L CB -0.958 41.122 42.059 0.036 0.000 0.893 285 L HN 0.405 nan 8.230 nan 0.000 0.432 286 A N -1.391 121.421 122.820 -0.013 0.000 2.014 286 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 286 A C 2.291 179.865 177.584 -0.018 0.000 1.163 286 A CA 1.262 53.290 52.037 -0.014 0.000 0.652 286 A CB -0.415 18.573 19.000 -0.020 0.000 0.808 286 A HN 0.478 nan 8.150 nan 0.000 0.449 287 E N 0.138 120.324 120.200 -0.023 0.000 2.028 287 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 287 E C 1.909 178.500 176.600 -0.016 0.000 0.988 287 E CA 1.372 57.758 56.400 -0.023 0.000 0.799 287 E CB -0.379 29.304 29.700 -0.029 0.000 0.755 287 E HN 0.590 nan 8.360 nan 0.000 0.447 288 M N 0.254 119.848 119.600 -0.011 0.000 2.419 288 M HA -0.194 4.286 4.480 -0.000 0.000 0.260 288 M C -0.154 176.143 176.300 -0.005 0.000 1.073 288 M CA 1.545 56.842 55.300 -0.005 0.000 1.056 288 M CB -0.184 32.418 32.600 0.004 0.000 1.394 288 M HN 0.131 nan 8.290 nan 0.000 0.444 305 P HA 0.281 nan 4.420 nan 0.000 0.256 305 P C -0.084 177.118 177.300 -0.163 0.000 1.689 305 P CA -0.025 62.968 63.100 -0.179 0.000 1.124 305 P CB -0.012 31.622 31.700 -0.111 0.000 1.766 306 Y N 1.342 121.656 120.300 0.023 0.000 2.243 306 Y HA -0.041 4.509 4.550 -0.000 0.000 0.293 306 Y C 2.263 178.196 175.900 0.054 0.000 1.124 306 Y CA 1.024 59.167 58.100 0.071 0.000 1.159 306 Y CB -0.267 38.265 38.460 0.120 0.000 1.008 306 Y HN 0.114 nan 8.280 nan 0.000 0.527 307 R N 0.680 121.228 120.500 0.079 0.000 2.357 307 R HA -0.107 4.233 4.340 -0.000 0.000 0.202 307 R C 0.709 176.940 176.300 -0.115 0.000 1.047 307 R CA 0.680 56.655 56.100 -0.208 0.000 1.034 307 R CB -0.584 29.485 30.300 -0.384 0.000 0.875 307 R HN 0.411 nan 8.270 nan 0.000 0.473 308 D N 0.532 120.923 120.400 -0.016 0.000 2.310 308 D HA -0.050 4.589 4.640 -0.000 0.000 0.212 308 D C 0.384 176.708 176.300 0.039 0.000 0.965 308 D CA 0.721 54.716 54.000 -0.008 0.000 0.879 308 D CB 0.267 41.061 40.800 -0.010 0.000 0.921 308 D HN 0.223 nan 8.370 nan 0.000 0.510 309 S N -2.292 113.472 115.700 0.105 0.000 2.550 309 S HA 0.307 4.777 4.470 -0.000 0.000 0.270 309 S C 0.713 175.479 174.600 0.276 0.000 1.145 309 S CA -0.840 57.453 58.200 0.155 0.000 0.852 309 S CB 1.741 65.023 63.200 0.136 0.000 1.119 309 S HN -0.207 nan 8.310 nan 0.000 0.465 310 V N 1.591 121.682 119.914 0.295 0.000 2.427 310 V HA -0.099 4.021 4.120 -0.000 0.000 0.248 310 V C 2.334 178.595 176.094 0.279 0.000 1.051 310 V CA 2.057 64.586 62.300 0.381 0.000 1.048 310 V CB -0.924 31.058 31.823 0.265 0.000 0.666 310 V HN 0.826 nan 8.190 nan 0.000 0.456 311 L N 1.114 122.468 121.223 0.218 0.000 1.989 311 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 311 L C 2.715 179.707 176.870 0.204 0.000 1.071 311 L CA 2.950 57.889 54.840 0.165 0.000 0.749 311 L CB -1.096 40.989 42.059 0.044 0.000 0.890 311 L HN 0.568 nan 8.230 nan 0.000 0.431 312 T N -4.138 110.555 114.554 0.232 0.000 2.995 312 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 312 T C 1.595 176.534 174.700 0.399 0.000 1.091 312 T CA 0.898 63.178 62.100 0.299 0.000 1.128 312 T CB -0.897 68.127 68.868 0.259 0.000 0.891 312 T HN 0.624 nan 8.240 nan 0.000 0.492 313 W N 1.506 122.897 121.300 0.150 0.000 2.443 313 W HA 0.296 4.956 4.660 -0.000 0.000 0.296 313 W C 1.718 178.278 176.519 0.068 0.000 1.202 313 W CA -0.347 57.069 57.345 0.117 0.000 1.312 313 W CB -0.908 28.607 29.460 0.093 0.000 1.120 313 W HN 0.243 nan 8.180 nan 0.000 0.536 314 L N 0.766 121.996 121.223 0.011 0.000 2.141 314 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 314 L C 1.831 178.683 176.870 -0.031 0.000 1.094 314 L CA 1.764 56.504 54.840 -0.166 0.000 0.763 314 L CB -0.620 41.358 42.059 -0.135 0.000 0.908 314 L HN -0.005 nan 8.230 nan 0.000 0.437 315 L N -1.057 120.210 121.223 0.073 0.000 2.653 315 L HA 0.139 4.479 4.340 -0.000 0.000 0.231 315 L C 2.186 179.092 176.870 0.061 0.000 1.153 315 L CA -0.100 54.794 54.840 0.090 0.000 0.933 315 L CB -0.423 41.744 42.059 0.181 0.000 1.175 315 L HN 0.225 nan 8.230 nan 0.000 0.473 316 R N 1.286 121.771 120.500 -0.025 0.000 2.113 316 R HA -0.263 4.077 4.340 -0.000 0.000 0.244 316 R C 1.700 177.854 176.300 -0.244 0.000 1.142 316 R CA 2.130 58.028 56.100 -0.337 0.000 0.953 316 R CB 0.029 30.045 30.300 -0.473 0.000 0.860 316 R HN 0.366 nan 8.270 nan 0.000 0.438 317 E N -0.306 119.831 120.200 -0.105 0.000 2.265 317 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 317 E C 1.033 177.644 176.600 0.019 0.000 0.996 317 E CA 1.283 57.659 56.400 -0.040 0.000 0.832 317 E CB 0.081 29.773 29.700 -0.013 0.000 0.756 317 E HN 0.430 nan 8.360 nan 0.000 0.491 318 N N -0.838 117.889 118.700 0.044 0.000 2.336 318 N HA 0.098 4.838 4.740 -0.000 0.000 0.189 318 N C 0.171 175.761 175.510 0.133 0.000 1.113 318 N CA 0.327 53.431 53.050 0.090 0.000 0.858 318 N CB 0.563 39.100 38.487 0.083 0.000 0.970 318 N HN 0.067 nan 8.380 nan 0.000 0.471 319 L N -0.558 120.741 121.223 0.127 0.000 3.168 319 L HA 0.429 4.769 4.340 -0.000 0.000 0.277 319 L C 0.972 177.955 176.870 0.188 0.000 1.245 319 L CA -0.571 54.389 54.840 0.200 0.000 1.035 319 L CB 0.464 42.712 42.059 0.315 0.000 1.399 319 L HN 0.019 nan 8.230 nan 0.000 0.580 320 G N -0.809 108.056 108.800 0.108 0.000 2.588 320 G HA2 0.338 4.298 3.960 -0.000 0.000 0.281 320 G HA3 0.338 4.298 3.960 -0.000 0.000 0.281 320 G C 1.028 175.982 174.900 0.092 0.000 1.236 320 G CA 0.162 45.323 45.100 0.101 0.000 0.969 320 G HN 0.178 nan 8.290 nan 0.000 0.504 321 G N -0.291 108.552 108.800 0.071 0.000 2.498 321 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.219 321 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.219 321 G C 1.420 176.318 174.900 -0.004 0.000 1.119 321 G CA 1.320 46.442 45.100 0.037 0.000 0.766 321 G HN 0.650 nan 8.290 nan 0.000 0.552 322 N N 0.652 119.345 118.700 -0.011 0.000 2.251 322 N HA 0.013 4.753 4.740 -0.000 0.000 0.181 322 N C 1.283 176.785 175.510 -0.013 0.000 1.019 322 N CA 0.588 53.583 53.050 -0.092 0.000 0.862 322 N CB -0.561 37.890 38.487 -0.060 0.000 0.992 322 N HN 0.153 nan 8.380 nan 0.000 0.429 323 S N 0.246 115.992 115.700 0.077 0.000 2.589 323 S HA 0.128 4.597 4.470 -0.000 0.000 0.256 323 S C 0.259 174.889 174.600 0.049 0.000 1.383 323 S CA -0.094 58.188 58.200 0.135 0.000 0.983 323 S CB 0.348 63.623 63.200 0.125 0.000 0.908 323 S HN 0.252 nan 8.310 nan 0.000 0.572 324 R N 0.219 120.737 120.500 0.030 0.000 2.604 324 R HA 0.552 4.892 4.340 -0.000 0.000 0.281 324 R C -1.202 175.124 176.300 0.043 0.000 1.020 324 R CA -0.432 55.623 56.100 -0.075 0.000 0.899 324 R CB 2.076 32.179 30.300 -0.329 0.000 1.205 324 R HN 0.623 nan 8.270 nan 0.000 0.450 325 T N 0.615 115.212 114.554 0.073 0.000 2.906 325 T HA 0.793 5.143 4.350 -0.000 0.000 0.295 325 T C -1.111 173.678 174.700 0.149 0.000 1.061 325 T CA -0.688 61.508 62.100 0.161 0.000 1.000 325 T CB 2.209 71.226 68.868 0.248 0.000 1.103 325 T HN 0.673 nan 8.240 nan 0.000 0.486 326 A N 2.365 125.305 122.820 0.200 0.000 2.515 326 A HA 0.880 5.200 4.320 -0.000 0.000 0.298 326 A C -1.100 176.637 177.584 0.255 0.000 1.059 326 A CA -0.813 51.331 52.037 0.179 0.000 0.698 326 A CB 1.807 20.883 19.000 0.127 0.000 1.289 326 A HN 0.892 nan 8.150 nan 0.000 0.404 327 M N 2.230 121.957 119.600 0.212 0.000 2.457 327 M HA 0.718 5.198 4.480 -0.000 0.000 0.300 327 M C -2.088 174.310 176.300 0.163 0.000 1.141 327 M CA -0.575 54.867 55.300 0.236 0.000 0.901 327 M CB 2.134 34.844 32.600 0.183 0.000 1.687 327 M HN 0.410 nan 8.290 nan 0.000 0.449 328 V N 3.891 123.907 119.914 0.171 0.000 2.407 328 V HA 0.728 4.848 4.120 -0.000 0.000 0.291 328 V C -0.221 175.948 176.094 0.125 0.000 1.018 328 V CA -0.746 61.632 62.300 0.130 0.000 0.842 328 V CB 1.187 33.085 31.823 0.126 0.000 0.996 328 V HN 0.926 nan 8.190 nan 0.000 0.426 329 A N 4.269 127.124 122.820 0.060 0.000 2.252 329 A HA 0.832 5.152 4.320 -0.000 0.000 0.309 329 A C 0.477 178.085 177.584 0.041 0.000 1.285 329 A CA -0.181 51.907 52.037 0.085 0.000 0.900 329 A CB 0.641 19.646 19.000 0.010 0.000 1.157 329 A HN 1.236 nan 8.150 nan 0.000 0.536 330 A N 3.207 126.060 122.820 0.056 0.000 2.401 330 A HA 0.636 4.956 4.320 -0.000 0.000 0.259 330 A C -0.240 177.347 177.584 0.004 0.000 1.103 330 A CA -0.123 51.930 52.037 0.026 0.000 0.789 330 A CB -0.029 18.985 19.000 0.022 0.000 1.035 330 A HN 0.856 nan 8.150 nan 0.000 0.491 331 L N 2.048 123.269 121.223 -0.004 0.000 2.365 331 L HA 0.509 4.849 4.340 -0.000 0.000 0.273 331 L C 0.478 177.340 176.870 -0.014 0.000 1.000 331 L CA -0.610 54.225 54.840 -0.009 0.000 0.819 331 L CB 2.054 44.111 42.059 -0.002 0.000 1.284 331 L HN 0.700 nan 8.230 nan 0.000 0.418 332 S N 2.998 118.696 115.700 -0.003 0.000 2.565 332 S HA 0.410 4.880 4.470 -0.000 0.000 0.274 332 S C -1.568 173.035 174.600 0.006 0.000 1.309 332 S CA -1.155 57.051 58.200 0.009 0.000 1.043 332 S CB 1.132 64.354 63.200 0.037 0.000 0.939 332 S HN 0.528 nan 8.310 nan 0.000 0.504 333 P HA 0.179 nan 4.420 nan 0.000 0.226 333 P C 0.413 177.742 177.300 0.047 0.000 1.161 333 P CA 0.269 63.296 63.100 -0.121 0.000 0.804 333 P CB -0.132 31.285 31.700 -0.470 0.000 0.829 334 A N 1.609 124.550 122.820 0.201 0.000 2.346 334 A HA 0.120 4.440 4.320 -0.000 0.000 0.252 334 A C 1.105 178.816 177.584 0.211 0.000 1.089 334 A CA 0.215 52.445 52.037 0.322 0.000 0.797 334 A CB 0.004 19.187 19.000 0.305 0.000 1.047 334 A HN 0.063 nan 8.150 nan 0.000 0.494 335 D N 0.317 120.830 120.400 0.187 0.000 2.162 335 D HA -0.180 4.460 4.640 -0.000 0.000 0.203 335 D C 1.491 177.881 176.300 0.150 0.000 0.967 335 D CA 1.424 55.516 54.000 0.154 0.000 0.840 335 D CB -0.783 40.078 40.800 0.102 0.000 0.972 335 D HN 0.632 nan 8.370 nan 0.000 0.482 336 I N -2.017 118.625 120.570 0.120 0.000 2.657 336 I HA -0.075 4.095 4.170 -0.000 0.000 0.261 336 I C 0.624 176.810 176.117 0.114 0.000 1.212 336 I CA 1.076 62.436 61.300 0.101 0.000 1.453 336 I CB -0.362 37.681 38.000 0.071 0.000 1.092 336 I HN -0.178 nan 8.210 nan 0.000 0.452 337 N N -0.053 118.724 118.700 0.129 0.000 2.275 337 N HA 0.038 4.778 4.740 -0.000 0.000 0.236 337 N C 1.034 176.613 175.510 0.115 0.000 1.154 337 N CA -0.132 52.979 53.050 0.102 0.000 0.866 337 N CB 0.075 38.605 38.487 0.072 0.000 1.093 337 N HN 0.497 nan 8.380 nan 0.000 0.515 338 Y N 2.334 122.668 120.300 0.056 0.000 2.069 338 Y HA -0.326 4.224 4.550 -0.000 0.000 0.278 338 Y C 1.646 177.582 175.900 0.059 0.000 1.175 338 Y CA 1.985 60.122 58.100 0.062 0.000 1.134 338 Y CB 0.070 38.567 38.460 0.063 0.000 0.965 338 Y HN 0.018 nan 8.280 nan 0.000 0.498 339 D N -0.031 120.362 120.400 -0.013 0.000 2.104 339 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 339 D C 2.040 178.276 176.300 -0.107 0.000 0.994 339 D CA 1.662 55.607 54.000 -0.092 0.000 0.830 339 D CB -0.249 40.587 40.800 0.060 0.000 0.959 339 D HN 0.495 nan 8.370 nan 0.000 0.452 340 E N 0.141 120.312 120.200 -0.047 0.000 2.106 340 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 340 E C 2.183 178.748 176.600 -0.057 0.000 0.984 340 E CA 0.743 57.121 56.400 -0.038 0.000 0.806 340 E CB -0.395 29.294 29.700 -0.019 0.000 0.750 340 E HN 0.279 nan 8.360 nan 0.000 0.458 341 T N 1.887 116.395 114.554 -0.077 0.000 2.821 341 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 341 T C 1.912 176.530 174.700 -0.137 0.000 1.046 341 T CA 0.762 62.816 62.100 -0.077 0.000 1.139 341 T CB -0.207 68.637 68.868 -0.041 0.000 0.871 341 T HN 0.035 nan 8.240 nan 0.000 0.454 342 L N 1.360 122.437 121.223 -0.244 0.000 2.027 342 L HA 0.029 4.369 4.340 -0.000 0.000 0.206 342 L C 2.600 179.385 176.870 -0.142 0.000 1.074 342 L CA 1.826 56.515 54.840 -0.252 0.000 0.745 342 L CB -1.102 40.703 42.059 -0.424 0.000 0.898 342 L HN 0.203 nan 8.230 nan 0.000 0.433 343 S N -1.576 114.070 115.700 -0.089 0.000 2.370 343 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 343 S C 1.927 176.561 174.600 0.056 0.000 1.033 343 S CA 2.062 60.264 58.200 0.003 0.000 1.011 343 S CB -0.527 62.685 63.200 0.021 0.000 0.852 343 S HN 0.671 nan 8.310 nan 0.000 0.457 344 T N 2.513 117.094 114.554 0.045 0.000 2.777 344 T HA 0.067 4.417 4.350 -0.000 0.000 0.266 344 T C 1.743 176.454 174.700 0.018 0.000 1.040 344 T CA 1.381 63.564 62.100 0.138 0.000 1.141 344 T CB -0.370 68.562 68.868 0.107 0.000 0.868 344 T HN 0.318 nan 8.240 nan 0.000 0.444 345 L N 0.428 121.562 121.223 -0.149 0.000 2.046 345 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 345 L C 2.935 179.623 176.870 -0.302 0.000 1.077 345 L CA 1.415 56.043 54.840 -0.354 0.000 0.747 345 L CB -0.445 41.125 42.059 -0.815 0.000 0.896 345 L HN 0.153 nan 8.230 nan 0.000 0.432 346 R N -1.163 119.220 120.500 -0.196 0.000 2.096 346 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 346 R C 2.291 178.616 176.300 0.042 0.000 1.127 346 R CA 1.749 57.860 56.100 0.017 0.000 0.968 346 R CB -0.572 29.776 30.300 0.080 0.000 0.861 346 R HN 0.322 nan 8.270 nan 0.000 0.440 347 Y N 1.117 121.359 120.300 -0.097 0.000 2.224 347 Y HA -0.211 4.338 4.550 -0.000 0.000 0.289 347 Y C 2.292 178.068 175.900 -0.206 0.000 1.146 347 Y CA 1.500 59.487 58.100 -0.187 0.000 1.182 347 Y CB -0.109 38.147 38.460 -0.339 0.000 0.983 347 Y HN 0.053 nan 8.280 nan 0.000 0.524 348 A N -0.538 122.296 122.820 0.024 0.000 1.929 348 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 348 A C 1.856 179.563 177.584 0.205 0.000 1.176 348 A CA 1.709 53.760 52.037 0.023 0.000 0.628 348 A CB -0.830 18.084 19.000 -0.143 0.000 0.816 348 A HN 0.546 nan 8.150 nan 0.000 0.444 349 D N -0.536 120.035 120.400 0.284 0.000 2.144 349 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 349 D C 2.169 178.507 176.300 0.064 0.000 0.984 349 D CA 1.129 55.274 54.000 0.242 0.000 0.834 349 D CB -0.085 40.877 40.800 0.270 0.000 0.955 349 D HN 0.407 nan 8.370 nan 0.000 0.465 350 R N -0.152 120.323 120.500 -0.041 0.000 2.090 350 R HA 0.082 4.422 4.340 -0.000 0.000 0.228 350 R C 2.351 178.553 176.300 -0.163 0.000 1.110 350 R CA 0.860 56.886 56.100 -0.124 0.000 0.973 350 R CB -0.265 29.907 30.300 -0.213 0.000 0.869 350 R HN 0.131 nan 8.270 nan 0.000 0.440 351 A N 1.469 124.160 122.820 -0.216 0.000 1.958 351 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 351 A C 0.739 178.275 177.584 -0.079 0.000 1.178 351 A CA 1.649 53.574 52.037 -0.186 0.000 0.642 351 A CB -0.218 18.692 19.000 -0.150 0.000 0.816 351 A HN 0.326 nan 8.150 nan 0.000 0.453 352 K N 0.000 120.386 120.400 -0.023 0.000 2.780 352 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 352 K CA 0.000 56.288 56.287 0.001 0.000 0.838 352 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 352 K HN 0.000 nan 8.250 nan 0.000 0.543