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 1nw3_1_A DATA FIRST_RESID 5 DATA SEQUENCE LELRLKSPVG AEPAVYPWPL PVYDKHHDAA HEIIETIRWV CEEIPDLKLA DATA SEQUENCE MENYVLIDYD TKSFESMQRL CDKYNRAIDS IHQLWKGTTQ PMKLNTRPST DATA SEQUENCE GLLRHILQQV YNHSVTDPEK LNNYEPFSPE VYGETSFDLV AQMIDEIKMT DATA SEQUENCE DDDLFVDLGS GVGQVVLQVA AATNCKHHYG VEKADIPAKY AETMDREFRK DATA SEQUENCE WMKWYGKKHA EYTLERGDFL SEEWRERIAN TSVIFVNNFA FGPEVDHQLK DATA SEQUENCE ERFANMKEGG RIVSSKPFAP LNFRINSRNL SDIGTIMRVV ELSPLKGSVS DATA SEQUENCE WTGKPVSYYL HTIDRTILEN YFSSLKNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.981 176.870 0.184 0.000 1.165 5 L CA 0.000 54.850 54.840 0.017 0.000 0.813 5 L CB 0.000 41.983 42.059 -0.127 0.000 0.961 6 E N 3.421 123.798 120.200 0.295 0.000 2.394 6 E HA 0.721 5.071 4.350 0.000 0.000 0.266 6 E C -1.761 175.115 176.600 0.460 0.000 1.065 6 E CA -0.938 55.694 56.400 0.388 0.000 0.885 6 E CB 2.098 31.952 29.700 0.257 0.000 1.659 6 E HN 0.462 nan 8.360 nan 0.000 0.462 7 L N 0.860 122.306 121.223 0.372 0.000 2.455 7 L HA 0.584 4.924 4.340 0.000 0.000 0.264 7 L C -0.999 176.054 176.870 0.307 0.000 0.968 7 L CA -0.599 54.405 54.840 0.274 0.000 0.827 7 L CB 2.208 44.417 42.059 0.249 0.000 1.317 7 L HN 0.342 nan 8.230 nan 0.000 0.407 8 R N 3.194 123.837 120.500 0.238 0.000 2.686 8 R HA 0.768 5.108 4.340 0.000 0.000 0.286 8 R C -1.429 175.051 176.300 0.301 0.000 0.969 8 R CA -0.774 55.484 56.100 0.263 0.000 0.898 8 R CB 2.621 33.035 30.300 0.190 0.000 1.183 8 R HN 0.454 nan 8.270 nan 0.000 0.456 9 L N 3.150 124.610 121.223 0.394 0.000 2.372 9 L HA 0.448 4.788 4.340 0.000 0.000 0.274 9 L C -0.338 176.921 176.870 0.648 0.000 0.988 9 L CA -0.786 54.384 54.840 0.550 0.000 0.833 9 L CB 1.883 44.265 42.059 0.538 0.000 1.236 9 L HN 0.410 nan 8.230 nan 0.000 0.410 10 K N 1.568 122.257 120.400 0.482 0.000 2.326 10 K HA 0.197 4.517 4.320 0.000 0.000 0.275 10 K C 0.263 176.934 176.600 0.120 0.000 1.018 10 K CA -0.173 56.260 56.287 0.242 0.000 0.962 10 K CB 1.464 33.964 32.500 -0.000 0.000 0.953 10 K HN 0.488 nan 8.250 nan 0.000 0.475 11 S N 2.891 118.444 115.700 -0.245 0.000 2.548 11 S HA 0.134 4.604 4.470 0.000 0.000 0.277 11 S C -1.373 172.931 174.600 -0.493 0.000 1.315 11 S CA -1.465 56.115 58.200 -1.033 0.000 1.050 11 S CB 0.611 63.200 63.200 -1.019 0.000 0.918 11 S HN 0.431 nan 8.310 nan 0.000 0.497 12 P HA -0.014 nan 4.420 nan 0.000 0.234 12 P C 0.808 178.241 177.300 0.221 0.000 1.167 12 P CA 0.774 63.826 63.100 -0.079 0.000 0.763 12 P CB -0.216 31.491 31.700 0.012 0.000 0.835 13 V N -5.689 114.238 119.914 0.022 0.000 3.159 13 V HA 0.666 4.786 4.120 0.000 0.000 0.333 13 V C 1.180 177.243 176.094 -0.052 0.000 1.424 13 V CA 0.194 62.539 62.300 0.075 0.000 1.125 13 V CB -0.342 31.507 31.823 0.042 0.000 1.075 13 V HN 0.215 nan 8.190 nan 0.000 0.482 14 G N 0.185 108.937 108.800 -0.080 0.000 2.176 14 G HA2 -0.104 3.856 3.960 0.000 0.000 0.253 14 G HA3 -0.104 3.856 3.960 0.000 0.000 0.253 14 G C 0.600 175.450 174.900 -0.083 0.000 0.979 14 G CA 0.248 45.292 45.100 -0.094 0.000 0.641 14 G HN 1.722 nan 8.290 nan 0.000 0.530 15 A N -0.082 122.664 122.820 -0.124 0.000 2.346 15 A HA 0.547 4.867 4.320 0.000 0.000 0.255 15 A C 0.754 178.322 177.584 -0.027 0.000 1.113 15 A CA 0.096 52.088 52.037 -0.075 0.000 0.798 15 A CB 0.219 19.172 19.000 -0.079 0.000 1.073 15 A HN 0.348 nan 8.150 nan 0.000 0.502 16 E N 1.267 121.478 120.200 0.018 0.000 2.414 16 E HA 0.153 4.503 4.350 0.000 0.000 0.263 16 E C -1.982 174.698 176.600 0.133 0.000 1.000 16 E CA -1.225 55.199 56.400 0.040 0.000 0.914 16 E CB -0.059 29.643 29.700 0.003 0.000 0.948 16 E HN 0.430 nan 8.360 nan 0.000 0.444 17 P HA 0.029 nan 4.420 nan 0.000 0.270 17 P C -0.933 176.474 177.300 0.179 0.000 1.223 17 P CA -0.211 63.050 63.100 0.268 0.000 0.785 17 P CB 0.598 32.409 31.700 0.184 0.000 0.923 18 A N 1.717 124.656 122.820 0.198 0.000 2.301 18 A HA 0.521 4.842 4.320 0.000 0.000 0.298 18 A C 0.102 177.689 177.584 0.006 0.000 1.185 18 A CA -0.553 51.395 52.037 -0.149 0.000 0.830 18 A CB 0.256 19.063 19.000 -0.322 0.000 1.112 18 A HN 0.420 nan 8.150 nan 0.000 0.508 19 V N 0.671 120.511 119.914 -0.123 0.000 2.448 19 V HA 0.728 4.848 4.120 0.000 0.000 0.295 19 V C -1.364 174.697 176.094 -0.055 0.000 1.025 19 V CA -0.778 61.536 62.300 0.023 0.000 0.859 19 V CB 0.554 32.403 31.823 0.042 0.000 0.988 19 V HN 0.631 nan 8.190 nan 0.000 0.431 20 Y N 6.475 126.879 120.300 0.174 0.000 2.328 20 Y HA 0.667 5.217 4.550 0.000 0.000 0.337 20 Y C -2.105 173.925 175.900 0.217 0.000 0.966 20 Y CA -2.652 55.566 58.100 0.197 0.000 1.136 20 Y CB 2.184 40.766 38.460 0.204 0.000 1.170 20 Y HN 0.533 nan 8.280 nan 0.000 0.470 21 P HA -0.007 nan 4.420 nan 0.000 0.274 21 P C -0.658 176.849 177.300 0.344 0.000 1.246 21 P CA -0.238 63.028 63.100 0.278 0.000 0.795 21 P CB 1.668 33.471 31.700 0.172 0.000 1.006 22 W N 2.406 123.802 121.300 0.159 0.000 2.666 22 W HA 0.400 5.060 4.660 0.000 0.000 0.334 22 W C -2.452 174.114 176.519 0.078 0.000 1.051 22 W CA -2.092 55.348 57.345 0.158 0.000 1.224 22 W CB 1.111 30.723 29.460 0.253 0.000 1.405 22 W HN 0.305 nan 8.180 nan 0.000 0.513 23 P HA 0.170 nan 4.420 nan 0.000 0.272 23 P C -0.482 176.428 177.300 -0.650 0.000 1.223 23 P CA -0.121 62.278 63.100 -1.169 0.000 0.784 23 P CB 0.768 32.054 31.700 -0.689 0.000 0.923 24 L N 3.600 124.340 121.223 -0.805 0.000 2.410 24 L HA 0.237 4.577 4.340 0.000 0.000 0.273 24 L C -1.500 175.181 176.870 -0.315 0.000 1.152 24 L CA -1.583 53.043 54.840 -0.357 0.000 0.855 24 L CB -0.112 41.764 42.059 -0.305 0.000 1.129 24 L HN 0.354 nan 8.230 nan 0.000 0.463 25 P HA 0.207 nan 4.420 nan 0.000 0.276 25 P C -0.853 176.178 177.300 -0.448 0.000 1.252 25 P CA -0.404 62.524 63.100 -0.286 0.000 0.802 25 P CB 1.477 33.051 31.700 -0.209 0.000 1.035 26 V N 1.500 121.193 119.914 -0.368 0.000 2.547 26 V HA 0.123 4.243 4.120 0.000 0.000 0.299 26 V C 0.625 176.528 176.094 -0.318 0.000 1.040 26 V CA -0.075 62.019 62.300 -0.344 0.000 0.913 26 V CB 1.001 32.723 31.823 -0.169 0.000 0.992 26 V HN 0.495 nan 8.190 nan 0.000 0.449 27 Y N 1.591 121.898 120.300 0.013 0.000 2.396 27 Y HA 0.231 4.781 4.550 0.000 0.000 0.292 27 Y C 0.833 176.755 175.900 0.036 0.000 1.128 27 Y CA 0.004 58.116 58.100 0.019 0.000 1.194 27 Y CB 0.242 38.725 38.460 0.039 0.000 1.124 27 Y HN 0.911 nan 8.280 nan 0.000 0.543 28 D N -3.171 117.351 120.400 0.203 0.000 2.792 28 D HA 0.104 4.744 4.640 0.000 0.000 0.335 28 D C 0.235 176.543 176.300 0.014 0.000 1.353 28 D CA -0.808 53.258 54.000 0.110 0.000 0.839 28 D CB 0.500 41.397 40.800 0.161 0.000 1.396 28 D HN -0.191 nan 8.370 nan 0.000 0.479 29 K N -1.435 118.903 120.400 -0.103 0.000 2.286 29 K HA -0.166 4.154 4.320 0.000 0.000 0.203 29 K C 0.260 176.573 176.600 -0.477 0.000 1.045 29 K CA 1.274 57.370 56.287 -0.317 0.000 0.935 29 K CB -0.119 32.107 32.500 -0.457 0.000 0.737 29 K HN 0.414 nan 8.250 nan 0.000 0.460 30 H N -1.374 117.661 119.070 -0.058 0.000 2.916 30 H HA 0.216 4.772 4.556 0.000 0.000 0.262 30 H C -0.590 174.397 175.328 -0.568 0.000 1.178 30 H CA -0.175 55.701 56.048 -0.286 0.000 1.090 30 H CB 0.460 30.018 29.762 -0.339 0.000 1.657 30 H HN 0.124 nan 8.280 nan 0.000 0.601 31 H N 1.123 120.266 119.070 0.121 0.000 2.966 31 H HA 0.273 4.829 4.556 0.000 0.000 0.347 31 H C -0.889 174.551 175.328 0.187 0.000 1.048 31 H CA -0.621 55.547 56.048 0.200 0.000 1.295 31 H CB 2.238 32.155 29.762 0.259 0.000 1.744 31 H HN 0.329 nan 8.280 nan 0.000 0.513 32 D N 0.475 121.013 120.400 0.229 0.000 2.552 32 D HA 0.430 5.071 4.640 0.000 0.000 0.239 32 D C 0.896 177.164 176.300 -0.053 0.000 1.139 32 D CA -0.707 53.224 54.000 -0.114 0.000 0.914 32 D CB 0.848 41.577 40.800 -0.120 0.000 1.461 32 D HN 0.357 nan 8.370 nan 0.000 0.462 33 A N 0.558 123.175 122.820 -0.338 0.000 1.940 33 A HA 0.081 4.401 4.320 0.000 0.000 0.219 33 A C 2.125 179.671 177.584 -0.062 0.000 1.176 33 A CA 2.373 54.373 52.037 -0.062 0.000 0.631 33 A CB -1.312 17.648 19.000 -0.067 0.000 0.814 33 A HN 0.756 nan 8.150 nan 0.000 0.446 34 A N -1.303 121.475 122.820 -0.070 0.000 1.908 34 A HA -0.258 4.062 4.320 0.000 0.000 0.218 34 A C 2.157 179.748 177.584 0.012 0.000 1.181 34 A CA 1.795 53.809 52.037 -0.039 0.000 0.627 34 A CB -0.973 18.035 19.000 0.013 0.000 0.818 34 A HN 0.767 nan 8.150 nan 0.000 0.445 35 H N -0.759 118.315 119.070 0.006 0.000 2.428 35 H HA -0.077 4.479 4.556 0.000 0.000 0.296 35 H C 2.095 177.466 175.328 0.071 0.000 1.062 35 H CA 1.512 57.587 56.048 0.044 0.000 1.350 35 H CB 0.047 29.855 29.762 0.077 0.000 1.403 35 H HN 0.745 nan 8.280 nan 0.000 0.533 36 E N 0.675 120.936 120.200 0.102 0.000 2.051 36 E HA -0.142 4.208 4.350 0.000 0.000 0.192 36 E C 2.375 178.969 176.600 -0.010 0.000 0.991 36 E CA 1.134 57.609 56.400 0.125 0.000 0.799 36 E CB -0.011 29.830 29.700 0.235 0.000 0.748 36 E HN 0.494 nan 8.360 nan 0.000 0.449 37 I N 0.952 121.422 120.570 -0.167 0.000 2.127 37 I HA -0.323 3.848 4.170 0.000 0.000 0.241 37 I C 2.471 178.445 176.117 -0.238 0.000 1.075 37 I CA 1.247 62.386 61.300 -0.269 0.000 1.334 37 I CB -0.278 37.488 38.000 -0.392 0.000 1.040 37 I HN 0.221 nan 8.210 nan 0.000 0.405 38 I N 0.218 120.628 120.570 -0.267 0.000 2.208 38 I HA -0.263 3.907 4.170 0.000 0.000 0.245 38 I C 2.490 178.428 176.117 -0.298 0.000 1.097 38 I CA 1.249 62.361 61.300 -0.313 0.000 1.363 38 I CB -0.511 37.305 38.000 -0.306 0.000 1.051 38 I HN 0.253 nan 8.210 nan 0.000 0.413 39 E N 0.472 120.473 120.200 -0.332 0.000 2.106 39 E HA -0.130 4.220 4.350 0.000 0.000 0.192 39 E C 2.276 178.700 176.600 -0.295 0.000 0.984 39 E CA 1.403 57.600 56.400 -0.338 0.000 0.806 39 E CB -0.424 29.078 29.700 -0.329 0.000 0.750 39 E HN 0.455 nan 8.360 nan 0.000 0.458 40 T N 1.738 116.210 114.554 -0.136 0.000 2.746 40 T HA -0.071 4.279 4.350 0.000 0.000 0.267 40 T C 2.120 176.856 174.700 0.060 0.000 1.039 40 T CA 0.831 63.002 62.100 0.119 0.000 1.142 40 T CB -0.175 68.806 68.868 0.189 0.000 0.866 40 T HN 0.110 nan 8.240 nan 0.000 0.444 41 I N 0.882 121.344 120.570 -0.180 0.000 2.226 41 I HA -0.189 3.981 4.170 0.000 0.000 0.245 41 I C 2.787 178.824 176.117 -0.134 0.000 1.100 41 I CA 1.295 62.403 61.300 -0.320 0.000 1.374 41 I CB -0.385 37.373 38.000 -0.404 0.000 1.057 41 I HN 0.165 nan 8.210 nan 0.000 0.413 42 R N 0.553 120.938 120.500 -0.192 0.000 2.091 42 R HA -0.220 4.120 4.340 0.000 0.000 0.238 42 R C 2.133 178.250 176.300 -0.305 0.000 1.136 42 R CA 1.998 57.931 56.100 -0.279 0.000 0.959 42 R CB -0.447 29.603 30.300 -0.417 0.000 0.856 42 R HN 0.323 nan 8.270 nan 0.000 0.437 43 W N -0.090 121.155 121.300 -0.092 0.000 2.436 43 W HA -0.045 4.615 4.660 0.000 0.000 0.284 43 W C 2.121 178.718 176.519 0.129 0.000 1.225 43 W CA 0.491 57.824 57.345 -0.020 0.000 1.271 43 W CB -0.013 29.383 29.460 -0.106 0.000 1.114 43 W HN -0.086 nan 8.180 nan 0.000 0.559 44 V N -0.814 119.351 119.914 0.419 0.000 2.515 44 V HA -0.320 3.800 4.120 0.000 0.000 0.250 44 V C 2.005 178.261 176.094 0.270 0.000 1.058 44 V CA 1.359 63.911 62.300 0.421 0.000 1.064 44 V CB -1.130 30.961 31.823 0.447 0.000 0.675 44 V HN 0.269 nan 8.190 nan 0.000 0.461 45 C N -0.046 119.352 119.300 0.164 0.000 2.411 45 C HA -0.115 4.345 4.460 0.000 0.000 0.279 45 C C 2.701 177.736 174.990 0.074 0.000 1.288 45 C CA 0.742 59.815 59.018 0.092 0.000 1.764 45 C CB -0.930 26.815 27.740 0.007 0.000 1.974 45 C HN 0.568 nan 8.230 nan 0.000 0.498 46 E N 0.618 120.858 120.200 0.067 0.000 2.208 46 E HA -0.112 4.238 4.350 0.000 0.000 0.193 46 E C 1.945 178.645 176.600 0.168 0.000 0.988 46 E CA 0.837 57.285 56.400 0.081 0.000 0.828 46 E CB -0.367 29.380 29.700 0.078 0.000 0.763 46 E HN 0.705 nan 8.360 nan 0.000 0.478 47 E N 0.014 120.351 120.200 0.227 0.000 2.158 47 E HA 0.029 4.379 4.350 0.000 0.000 0.191 47 E C 0.424 177.142 176.600 0.196 0.000 0.982 47 E CA 0.470 57.004 56.400 0.224 0.000 0.823 47 E CB 0.358 30.225 29.700 0.278 0.000 0.766 47 E HN 0.150 nan 8.360 nan 0.000 0.468 48 I N 1.108 121.794 120.570 0.193 0.000 2.466 48 I HA 0.134 4.304 4.170 0.000 0.000 0.279 48 I C -2.120 174.076 176.117 0.133 0.000 1.033 48 I CA -2.102 59.313 61.300 0.192 0.000 1.123 48 I CB 1.943 40.082 38.000 0.233 0.000 1.237 48 I HN -0.208 nan 8.210 nan 0.000 0.460 49 P HA -0.188 nan 4.420 nan 0.000 0.216 49 P C 0.929 178.269 177.300 0.067 0.000 1.157 49 P CA 1.442 64.589 63.100 0.079 0.000 0.880 49 P CB 0.254 31.999 31.700 0.075 0.000 0.791 50 D N -1.039 119.410 120.400 0.082 0.000 2.149 50 D HA -0.141 4.499 4.640 0.000 0.000 0.198 50 D C 1.882 178.194 176.300 0.019 0.000 0.990 50 D CA 0.941 54.971 54.000 0.050 0.000 0.839 50 D CB -0.657 40.179 40.800 0.061 0.000 0.948 50 D HN 0.072 nan 8.370 nan 0.000 0.460 51 L N 1.431 122.670 121.223 0.027 0.000 2.027 51 L HA -0.119 4.221 4.340 0.000 0.000 0.206 51 L C 2.103 178.992 176.870 0.031 0.000 1.074 51 L CA 1.792 56.637 54.840 0.008 0.000 0.745 51 L CB -0.501 41.580 42.059 0.036 0.000 0.898 51 L HN -0.172 nan 8.230 nan 0.000 0.433 52 K N -0.935 119.491 120.400 0.043 0.000 2.057 52 K HA -0.206 4.114 4.320 0.000 0.000 0.207 52 K C 2.117 178.730 176.600 0.020 0.000 1.049 52 K CA 1.608 57.912 56.287 0.028 0.000 0.931 52 K CB -0.279 32.231 32.500 0.018 0.000 0.714 52 K HN 0.290 nan 8.250 nan 0.000 0.440 53 L N 0.673 121.908 121.223 0.021 0.000 2.187 53 L HA -0.100 4.240 4.340 0.000 0.000 0.213 53 L C 2.035 178.915 176.870 0.016 0.000 1.100 53 L CA 1.868 56.719 54.840 0.018 0.000 0.765 53 L CB -0.480 41.591 42.059 0.020 0.000 0.904 53 L HN 0.259 nan 8.230 nan 0.000 0.437 54 A N -2.283 120.542 122.820 0.009 0.000 2.095 54 A HA 0.014 4.334 4.320 0.000 0.000 0.212 54 A C 2.021 179.614 177.584 0.016 0.000 1.162 54 A CA 0.615 52.652 52.037 0.000 0.000 0.753 54 A CB -0.230 18.751 19.000 -0.033 0.000 0.840 54 A HN 0.302 nan 8.150 nan 0.000 0.468 55 M N -0.112 119.505 119.600 0.027 0.000 2.492 55 M HA 0.008 4.488 4.480 0.000 0.000 0.262 55 M C 1.469 177.799 176.300 0.049 0.000 1.090 55 M CA 0.838 56.163 55.300 0.041 0.000 1.110 55 M CB -1.061 31.567 32.600 0.047 0.000 1.407 55 M HN 0.516 nan 8.290 nan 0.000 0.470 56 E N 0.515 120.741 120.200 0.043 0.000 2.110 56 E HA -0.083 4.267 4.350 0.000 0.000 0.193 56 E C 0.409 177.059 176.600 0.083 0.000 0.988 56 E CA 0.263 56.690 56.400 0.046 0.000 0.804 56 E CB -0.082 29.636 29.700 0.030 0.000 0.745 56 E HN 0.463 nan 8.360 nan 0.000 0.458 57 N N 1.197 119.970 118.700 0.121 0.000 2.381 57 N HA -0.124 4.616 4.740 0.000 0.000 0.288 57 N C -0.578 175.195 175.510 0.439 0.000 1.346 57 N CA 0.824 54.034 53.050 0.266 0.000 0.970 57 N CB 0.178 38.785 38.487 0.200 0.000 1.351 57 N HN 0.234 nan 8.380 nan 0.000 0.488 58 Y N -1.833 118.469 120.300 0.004 0.000 4.174 58 Y HA -0.295 4.255 4.550 0.000 0.000 0.342 58 Y C 0.847 176.757 175.900 0.018 0.000 1.178 58 Y CA 0.295 58.400 58.100 0.007 0.000 1.879 58 Y CB -1.621 36.842 38.460 0.004 0.000 0.896 58 Y HN 0.315 nan 8.280 nan 0.000 0.429 59 V N 2.706 122.722 119.914 0.171 0.000 2.220 59 V HA -0.032 4.088 4.120 0.000 0.000 0.236 59 V C 0.874 177.027 176.094 0.099 0.000 1.314 59 V CA 0.810 63.189 62.300 0.131 0.000 1.349 59 V CB -0.171 31.720 31.823 0.112 0.000 1.428 59 V HN 0.255 nan 8.190 nan 0.000 0.495 60 L N 6.000 127.266 121.223 0.072 0.000 2.934 60 L HA 0.409 4.749 4.340 0.000 0.000 0.233 60 L C 0.971 177.847 176.870 0.011 0.000 1.358 60 L CA 0.463 55.317 54.840 0.024 0.000 1.233 60 L CB -1.153 40.900 42.059 -0.010 0.000 1.594 60 L HN 0.574 nan 8.230 nan 0.000 0.439 61 I N -1.601 118.996 120.570 0.045 0.000 3.659 61 I HA -0.350 3.820 4.170 0.000 0.000 0.208 61 I C 0.900 176.905 176.117 -0.187 0.000 0.806 61 I CA 1.211 62.459 61.300 -0.087 0.000 1.314 61 I CB -2.026 35.871 38.000 -0.172 0.000 1.343 61 I HN 0.403 nan 8.210 nan 0.000 0.303 62 D N 1.200 121.590 120.400 -0.017 0.000 2.801 62 D HA 0.033 4.673 4.640 0.000 0.000 0.249 62 D C 0.016 176.346 176.300 0.050 0.000 1.273 62 D CA 0.420 54.415 54.000 -0.008 0.000 0.953 62 D CB -0.266 40.554 40.800 0.033 0.000 1.134 62 D HN 0.588 nan 8.370 nan 0.000 0.449 63 Y N -1.220 119.085 120.300 0.008 0.000 2.512 63 Y HA 0.585 5.135 4.550 0.000 0.000 0.348 63 Y C -1.435 174.477 175.900 0.021 0.000 0.990 63 Y CA -1.974 56.132 58.100 0.008 0.000 1.033 63 Y CB 1.044 39.505 38.460 0.001 0.000 1.259 63 Y HN -0.063 nan 8.280 nan 0.000 0.461 64 D N 0.518 121.026 120.400 0.180 0.000 2.788 64 D HA 0.208 4.848 4.640 0.000 0.000 0.247 64 D C 0.568 177.010 176.300 0.236 0.000 1.236 64 D CA -0.469 53.602 54.000 0.118 0.000 0.898 64 D CB 1.945 42.773 40.800 0.048 0.000 1.401 64 D HN 0.763 nan 8.370 nan 0.000 0.549 65 T N 0.714 115.417 114.554 0.248 0.000 2.946 65 T HA -0.255 4.095 4.350 0.000 0.000 0.270 65 T C 1.096 175.937 174.700 0.234 0.000 1.129 65 T CA 1.065 63.302 62.100 0.228 0.000 1.103 65 T CB -0.313 68.649 68.868 0.157 0.000 0.839 65 T HN 0.483 nan 8.240 nan 0.000 0.544 66 K N 0.847 121.378 120.400 0.218 0.000 2.098 66 K HA 0.171 4.491 4.320 0.000 0.000 0.203 66 K C 1.396 178.251 176.600 0.426 0.000 1.051 66 K CA 0.473 56.907 56.287 0.246 0.000 0.957 66 K CB 0.015 32.606 32.500 0.152 0.000 0.738 66 K HN 0.278 nan 8.250 nan 0.000 0.447 67 S N 0.546 116.434 115.700 0.314 0.000 2.499 67 S HA 0.071 4.541 4.470 0.000 0.000 0.275 67 S C 0.676 175.316 174.600 0.066 0.000 1.257 67 S CA -0.668 57.667 58.200 0.226 0.000 1.050 67 S CB 0.198 63.465 63.200 0.112 0.000 0.937 67 S HN 0.245 nan 8.310 nan 0.000 0.490 68 F N 5.124 124.791 119.950 -0.472 0.000 2.046 68 F HA -0.103 4.424 4.527 0.000 0.000 0.297 68 F C 1.841 177.322 175.800 -0.531 0.000 1.123 68 F CA 2.175 59.410 58.000 -1.275 0.000 1.199 68 F CB -0.457 37.614 39.000 -1.548 0.000 0.972 68 F HN 0.663 nan 8.300 nan 0.000 0.474 69 E N 0.094 120.171 120.200 -0.205 0.000 2.097 69 E HA -0.244 4.106 4.350 0.000 0.000 0.196 69 E C 2.440 178.918 176.600 -0.204 0.000 1.000 69 E CA 1.638 57.938 56.400 -0.166 0.000 0.804 69 E CB -0.953 28.749 29.700 0.004 0.000 0.740 69 E HN 0.377 nan 8.360 nan 0.000 0.454 70 S N -0.877 114.756 115.700 -0.112 0.000 2.399 70 S HA -0.120 4.350 4.470 0.000 0.000 0.231 70 S C 1.694 176.260 174.600 -0.056 0.000 1.022 70 S CA 1.014 59.197 58.200 -0.028 0.000 0.983 70 S CB -0.033 63.206 63.200 0.065 0.000 0.803 70 S HN 0.103 nan 8.310 nan 0.000 0.480 71 M N 0.941 120.450 119.600 -0.151 0.000 2.193 71 M HA 0.046 4.526 4.480 0.000 0.000 0.265 71 M C 2.275 178.411 176.300 -0.273 0.000 1.071 71 M CA 1.202 56.405 55.300 -0.162 0.000 1.140 71 M CB -1.553 31.008 32.600 -0.065 0.000 1.369 71 M HN 0.496 nan 8.290 nan 0.000 0.423 72 Q N 0.388 119.881 119.800 -0.512 0.000 2.226 72 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 72 Q C 2.118 177.982 176.000 -0.226 0.000 0.975 72 Q CA 1.391 56.907 55.803 -0.479 0.000 0.866 72 Q CB 0.019 28.291 28.738 -0.777 0.000 0.915 72 Q HN 0.416 nan 8.270 nan 0.000 0.440 73 R N -0.170 120.224 120.500 -0.177 0.000 2.119 73 R HA -0.110 4.230 4.340 0.000 0.000 0.222 73 R C 2.238 178.504 176.300 -0.056 0.000 1.088 73 R CA 0.820 56.868 56.100 -0.085 0.000 0.984 73 R CB -0.084 30.186 30.300 -0.049 0.000 0.884 73 R HN 0.325 nan 8.270 nan 0.000 0.447 74 L N 0.381 121.558 121.223 -0.076 0.000 2.044 74 L HA -0.104 4.236 4.340 0.000 0.000 0.205 74 L C 2.040 178.893 176.870 -0.027 0.000 1.075 74 L CA 1.630 56.425 54.840 -0.074 0.000 0.747 74 L CB -0.680 41.266 42.059 -0.189 0.000 0.903 74 L HN 0.216 nan 8.230 nan 0.000 0.435 75 C N -0.032 119.245 119.300 -0.039 0.000 2.413 75 C HA -0.170 4.290 4.460 0.000 0.000 0.276 75 C C 2.479 177.529 174.990 0.101 0.000 1.248 75 C CA 1.099 60.152 59.018 0.059 0.000 1.742 75 C CB -1.196 26.562 27.740 0.029 0.000 2.017 75 C HN 0.686 nan 8.230 nan 0.000 0.481 76 D N 0.431 120.841 120.400 0.017 0.000 2.144 76 D HA -0.157 4.483 4.640 0.000 0.000 0.199 76 D C 2.243 178.536 176.300 -0.011 0.000 0.984 76 D CA 1.239 55.238 54.000 -0.001 0.000 0.834 76 D CB -0.246 40.537 40.800 -0.028 0.000 0.955 76 D HN 0.461 nan 8.370 nan 0.000 0.465 77 K N -1.242 119.159 120.400 0.002 0.000 2.097 77 K HA -0.208 4.112 4.320 0.000 0.000 0.205 77 K C 2.108 178.712 176.600 0.007 0.000 1.050 77 K CA 0.936 57.218 56.287 -0.009 0.000 0.938 77 K CB -0.295 32.208 32.500 0.005 0.000 0.718 77 K HN 0.244 nan 8.250 nan 0.000 0.442 78 Y N 1.736 122.005 120.300 -0.052 0.000 2.163 78 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 78 Y C 1.686 177.550 175.900 -0.060 0.000 1.136 78 Y CA 1.701 59.774 58.100 -0.045 0.000 1.147 78 Y CB -0.389 38.061 38.460 -0.016 0.000 0.987 78 Y HN 0.145 nan 8.280 nan 0.000 0.509 79 N N 0.653 119.219 118.700 -0.225 0.000 2.166 79 N HA -0.152 4.588 4.740 0.000 0.000 0.186 79 N C 1.867 177.200 175.510 -0.296 0.000 1.019 79 N CA 1.563 54.422 53.050 -0.318 0.000 0.856 79 N CB -0.361 38.077 38.487 -0.082 0.000 0.993 79 N HN 0.480 nan 8.380 nan 0.000 0.426 80 R N 0.644 121.024 120.500 -0.199 0.000 2.092 80 R HA 0.078 4.418 4.340 0.000 0.000 0.231 80 R C 2.167 178.330 176.300 -0.227 0.000 1.119 80 R CA 1.084 57.078 56.100 -0.178 0.000 0.970 80 R CB -0.275 29.952 30.300 -0.121 0.000 0.864 80 R HN 0.176 nan 8.270 nan 0.000 0.440 81 A N 1.532 124.204 122.820 -0.247 0.000 1.933 81 A HA -0.124 4.196 4.320 0.000 0.000 0.218 81 A C 2.085 179.439 177.584 -0.383 0.000 1.175 81 A CA 1.049 52.934 52.037 -0.254 0.000 0.628 81 A CB -0.316 18.572 19.000 -0.188 0.000 0.814 81 A HN 0.081 nan 8.150 nan 0.000 0.444 82 I N 0.582 120.820 120.570 -0.553 0.000 2.286 82 I HA -0.193 3.977 4.170 0.000 0.000 0.248 82 I C 1.723 177.382 176.117 -0.764 0.000 1.115 82 I CA 1.513 62.366 61.300 -0.744 0.000 1.392 82 I CB -1.345 36.137 38.000 -0.864 0.000 1.065 82 I HN 0.321 nan 8.210 nan 0.000 0.418 83 D N 0.746 120.855 120.400 -0.484 0.000 2.097 83 D HA -0.139 4.501 4.640 0.000 0.000 0.195 83 D C 2.359 178.497 176.300 -0.270 0.000 0.989 83 D CA 1.841 55.652 54.000 -0.316 0.000 0.827 83 D CB -0.121 40.567 40.800 -0.187 0.000 0.966 83 D HN 0.372 nan 8.370 nan 0.000 0.456 84 S N 0.590 116.134 115.700 -0.260 0.000 2.368 84 S HA -0.162 4.308 4.470 0.000 0.000 0.225 84 S C 2.142 176.584 174.600 -0.263 0.000 1.030 84 S CA 0.573 58.650 58.200 -0.205 0.000 0.999 84 S CB -0.514 62.586 63.200 -0.167 0.000 0.844 84 S HN 0.055 nan 8.310 nan 0.000 0.459 85 I N 2.501 122.833 120.570 -0.397 0.000 2.208 85 I HA -0.151 4.019 4.170 0.000 0.000 0.245 85 I C 2.511 178.174 176.117 -0.757 0.000 1.097 85 I CA 1.518 62.475 61.300 -0.571 0.000 1.363 85 I CB -0.734 36.865 38.000 -0.668 0.000 1.051 85 I HN 0.448 nan 8.210 nan 0.000 0.413 86 H N -1.041 117.622 119.070 -0.678 0.000 2.421 86 H HA -0.143 4.413 4.556 0.000 0.000 0.298 86 H C 1.985 177.162 175.328 -0.252 0.000 1.087 86 H CA 0.677 56.410 56.048 -0.524 0.000 1.330 86 H CB 0.250 29.814 29.762 -0.330 0.000 1.388 86 H HN 0.339 nan 8.280 nan 0.000 0.526 87 Q N 0.443 120.191 119.800 -0.086 0.000 2.123 87 Q HA -0.092 4.248 4.340 0.000 0.000 0.199 87 Q C 2.435 178.427 176.000 -0.014 0.000 0.966 87 Q CA 0.500 56.281 55.803 -0.037 0.000 0.845 87 Q CB -0.328 28.379 28.738 -0.052 0.000 0.907 87 Q HN 0.345 nan 8.270 nan 0.000 0.439 88 L N -0.190 120.992 121.223 -0.068 0.000 2.079 88 L HA -0.156 4.184 4.340 0.000 0.000 0.210 88 L C 1.666 178.648 176.870 0.187 0.000 1.081 88 L CA 1.522 56.370 54.840 0.013 0.000 0.752 88 L CB -0.515 41.517 42.059 -0.044 0.000 0.896 88 L HN 0.272 nan 8.230 nan 0.000 0.433 89 W N -0.312 121.001 121.300 0.022 0.000 2.584 89 W HA -0.005 4.655 4.660 0.000 0.000 0.264 89 W C 2.352 178.868 176.519 -0.004 0.000 1.264 89 W CA 0.326 57.678 57.345 0.010 0.000 1.306 89 W CB -0.706 28.762 29.460 0.013 0.000 1.110 89 W HN 0.188 nan 8.180 nan 0.000 0.606 90 K N -0.443 120.070 120.400 0.189 0.000 2.296 90 K HA 0.041 4.361 4.320 0.000 0.000 0.200 90 K C 1.888 178.535 176.600 0.078 0.000 1.048 90 K CA 0.803 57.151 56.287 0.103 0.000 0.966 90 K CB -0.261 32.274 32.500 0.057 0.000 0.754 90 K HN 0.029 nan 8.250 nan 0.000 0.466 91 G N 0.393 109.246 108.800 0.088 0.000 2.803 91 G HA2 -0.108 3.853 3.960 0.000 0.000 0.177 91 G HA3 -0.108 3.853 3.960 0.000 0.000 0.177 91 G C 1.142 176.081 174.900 0.064 0.000 1.629 91 G CA 0.646 45.784 45.100 0.063 0.000 1.077 91 G HN 0.252 nan 8.290 nan 0.000 0.556 92 T N -2.342 112.247 114.554 0.058 0.000 3.031 92 T HA 0.103 4.454 4.350 0.000 0.000 0.254 92 T C 1.328 176.061 174.700 0.054 0.000 1.060 92 T CA 0.952 63.079 62.100 0.045 0.000 1.135 92 T CB -0.579 68.308 68.868 0.032 0.000 0.896 92 T HN 0.306 nan 8.240 nan 0.000 0.472 93 T N 3.563 118.171 114.554 0.089 0.000 2.923 93 T HA 0.016 4.366 4.350 0.000 0.000 0.320 93 T C 0.043 174.783 174.700 0.066 0.000 1.074 93 T CA 0.187 62.354 62.100 0.112 0.000 1.131 93 T CB 0.237 69.235 68.868 0.215 0.000 1.058 93 T HN 0.308 nan 8.240 nan 0.000 0.535 94 Q N 2.762 122.553 119.800 -0.014 0.000 2.286 94 Q HA 0.274 4.614 4.340 0.000 0.000 0.257 94 Q C -2.244 173.501 176.000 -0.426 0.000 0.941 94 Q CA -2.051 53.663 55.803 -0.148 0.000 0.912 94 Q CB 0.644 29.314 28.738 -0.113 0.000 1.192 94 Q HN 0.406 nan 8.270 nan 0.000 0.410 95 P HA 0.097 nan 4.420 nan 0.000 0.276 95 P C 0.043 176.753 177.300 -0.983 0.000 1.230 95 P CA -0.322 61.885 63.100 -1.488 0.000 0.776 95 P CB 0.474 31.613 31.700 -0.936 0.000 0.888 96 M N 3.091 122.036 119.600 -1.092 0.000 2.219 96 M HA -0.089 4.391 4.480 0.000 0.000 0.340 96 M C -0.218 175.901 176.300 -0.302 0.000 1.135 96 M CA 0.790 55.837 55.300 -0.421 0.000 0.976 96 M CB 0.179 32.682 32.600 -0.162 0.000 1.713 96 M HN 0.242 nan 8.290 nan 0.000 0.457 97 K N 4.362 124.667 120.400 -0.158 0.000 2.447 97 K HA 0.003 4.323 4.320 0.000 0.000 0.281 97 K C 0.428 176.984 176.600 -0.075 0.000 1.031 97 K CA -0.330 55.892 56.287 -0.109 0.000 1.019 97 K CB 0.556 33.019 32.500 -0.062 0.000 0.918 97 K HN 0.622 nan 8.250 nan 0.000 0.476 98 L N 3.529 124.706 121.223 -0.075 0.000 2.446 98 L HA -0.031 4.309 4.340 0.000 0.000 0.219 98 L C 0.514 177.372 176.870 -0.020 0.000 1.116 98 L CA 1.247 56.062 54.840 -0.042 0.000 0.844 98 L CB -0.125 41.902 42.059 -0.053 0.000 0.970 98 L HN 0.657 nan 8.230 nan 0.000 0.457 99 N N -1.712 116.973 118.700 -0.025 0.000 2.380 99 N HA 0.083 4.823 4.740 0.000 0.000 0.255 99 N C 0.122 175.627 175.510 -0.008 0.000 1.158 99 N CA 0.204 53.242 53.050 -0.019 0.000 0.878 99 N CB -0.544 37.927 38.487 -0.026 0.000 1.138 99 N HN 0.242 nan 8.380 nan 0.000 0.509 100 T N -2.362 112.194 114.554 0.004 0.000 2.902 100 T HA 0.466 4.816 4.350 0.000 0.000 0.280 100 T C 0.310 175.024 174.700 0.025 0.000 0.992 100 T CA -0.884 61.224 62.100 0.013 0.000 1.015 100 T CB 1.493 70.372 68.868 0.018 0.000 1.044 100 T HN -0.096 nan 8.240 nan 0.000 0.520 101 R N 1.948 122.462 120.500 0.023 0.000 2.500 101 R HA 0.484 4.824 4.340 0.000 0.000 0.275 101 R C -2.254 174.061 176.300 0.025 0.000 1.051 101 R CA -2.672 53.445 56.100 0.027 0.000 1.088 101 R CB -0.152 30.158 30.300 0.018 0.000 1.063 101 R HN 0.628 nan 8.270 nan 0.000 0.511 102 P HA 0.054 nan 4.420 nan 0.000 0.275 102 P C -0.266 177.024 177.300 -0.016 0.000 1.228 102 P CA -0.298 62.795 63.100 -0.012 0.000 0.786 102 P CB 0.765 32.434 31.700 -0.052 0.000 0.927 103 S N 1.100 116.790 115.700 -0.017 0.000 2.608 103 S HA 0.064 4.534 4.470 0.000 0.000 0.261 103 S C 1.403 175.980 174.600 -0.038 0.000 1.314 103 S CA 0.065 58.265 58.200 0.001 0.000 0.992 103 S CB -0.543 62.690 63.200 0.054 0.000 0.935 103 S HN 0.477 nan 8.310 nan 0.000 0.564 104 T N 1.597 116.157 114.554 0.009 0.000 2.720 104 T HA -0.009 4.341 4.350 0.000 0.000 0.268 104 T C 2.041 176.717 174.700 -0.041 0.000 1.037 104 T CA 1.722 63.859 62.100 0.061 0.000 1.144 104 T CB -1.181 67.749 68.868 0.103 0.000 0.864 104 T HN 0.859 nan 8.240 nan 0.000 0.444 105 G N 1.303 110.036 108.800 -0.111 0.000 2.418 105 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 105 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 105 G C 1.518 175.737 174.900 -1.136 0.000 1.158 105 G CA 0.776 45.685 45.100 -0.318 0.000 0.771 105 G HN 0.433 nan 8.290 nan 0.000 0.545 106 L N 0.072 120.610 121.223 -1.140 0.000 2.093 106 L HA 0.155 4.495 4.340 0.000 0.000 0.208 106 L C 2.441 178.880 176.870 -0.718 0.000 1.085 106 L CA 1.316 55.418 54.840 -1.231 0.000 0.755 106 L CB -0.556 41.154 42.059 -0.581 0.000 0.904 106 L HN 0.165 nan 8.230 nan 0.000 0.435 107 L N 0.018 121.002 121.223 -0.398 0.000 2.046 107 L HA -0.188 4.152 4.340 0.000 0.000 0.208 107 L C 2.761 179.485 176.870 -0.243 0.000 1.077 107 L CA 1.990 56.725 54.840 -0.174 0.000 0.747 107 L CB -0.857 41.237 42.059 0.057 0.000 0.896 107 L HN 0.406 nan 8.230 nan 0.000 0.432 108 R N -1.613 118.576 120.500 -0.517 0.000 2.083 108 R HA -0.284 4.056 4.340 0.000 0.000 0.237 108 R C 2.473 178.436 176.300 -0.560 0.000 1.137 108 R CA 1.964 57.480 56.100 -0.973 0.000 0.951 108 R CB -0.533 29.062 30.300 -1.174 0.000 0.851 108 R HN 0.621 nan 8.270 nan 0.000 0.434 109 H N 0.352 119.051 119.070 -0.620 0.000 2.353 109 H HA -0.060 4.496 4.556 0.000 0.000 0.300 109 H C 1.950 177.034 175.328 -0.408 0.000 1.090 109 H CA 2.274 58.026 56.048 -0.494 0.000 1.327 109 H CB -0.225 29.115 29.762 -0.704 0.000 1.383 109 H HN 0.239 nan 8.280 nan 0.000 0.508 110 I N -0.072 120.152 120.570 -0.577 0.000 2.226 110 I HA -0.267 3.904 4.170 0.000 0.000 0.245 110 I C 2.206 178.137 176.117 -0.311 0.000 1.100 110 I CA 1.148 62.163 61.300 -0.477 0.000 1.374 110 I CB -0.234 37.592 38.000 -0.289 0.000 1.057 110 I HN 0.295 nan 8.210 nan 0.000 0.413 111 L N -0.014 121.090 121.223 -0.199 0.000 2.093 111 L HA -0.222 4.118 4.340 0.000 0.000 0.208 111 L C 2.634 179.402 176.870 -0.170 0.000 1.085 111 L CA 1.002 55.785 54.840 -0.095 0.000 0.755 111 L CB -0.528 41.515 42.059 -0.027 0.000 0.904 111 L HN 0.273 nan 8.230 nan 0.000 0.435 112 Q N 0.530 120.148 119.800 -0.303 0.000 2.050 112 Q HA -0.281 4.059 4.340 0.000 0.000 0.202 112 Q C 2.137 177.931 176.000 -0.344 0.000 0.980 112 Q CA 1.984 57.585 55.803 -0.336 0.000 0.840 112 Q CB -0.221 28.314 28.738 -0.340 0.000 0.898 112 Q HN 0.429 nan 8.270 nan 0.000 0.424 113 Q N -0.936 118.582 119.800 -0.470 0.000 2.020 113 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 113 Q C 2.010 177.856 176.000 -0.257 0.000 0.982 113 Q CA 2.075 57.588 55.803 -0.484 0.000 0.838 113 Q CB -0.089 28.126 28.738 -0.872 0.000 0.899 113 Q HN 0.355 nan 8.270 nan 0.000 0.423 114 V N 0.252 120.035 119.914 -0.217 0.000 2.332 114 V HA -0.285 3.835 4.120 0.000 0.000 0.248 114 V C 1.969 178.076 176.094 0.022 0.000 1.055 114 V CA 2.129 64.435 62.300 0.009 0.000 1.038 114 V CB -0.811 31.092 31.823 0.133 0.000 0.651 114 V HN 0.487 nan 8.190 nan 0.000 0.450 115 Y N 1.514 121.718 120.300 -0.160 0.000 2.070 115 Y HA -0.303 4.247 4.550 0.000 0.000 0.280 115 Y C 2.454 178.191 175.900 -0.271 0.000 1.148 115 Y CA 2.421 60.407 58.100 -0.191 0.000 1.125 115 Y CB -0.501 37.829 38.460 -0.217 0.000 0.975 115 Y HN 0.337 nan 8.280 nan 0.000 0.492 116 N N -1.379 117.198 118.700 -0.205 0.000 2.205 116 N HA -0.232 4.508 4.740 0.000 0.000 0.186 116 N C 1.350 176.536 175.510 -0.540 0.000 1.015 116 N CA 1.169 53.835 53.050 -0.640 0.000 0.862 116 N CB -0.232 37.345 38.487 -1.517 0.000 0.986 116 N HN 0.456 nan 8.380 nan 0.000 0.429 117 H N -1.004 117.905 119.070 -0.268 0.000 2.548 117 H HA 0.204 4.760 4.556 0.000 0.000 0.268 117 H C 1.283 176.577 175.328 -0.056 0.000 0.975 117 H CA 0.566 56.580 56.048 -0.058 0.000 1.195 117 H CB 0.620 30.425 29.762 0.072 0.000 1.397 117 H HN 0.187 nan 8.280 nan 0.000 0.572 118 S N -0.098 115.564 115.700 -0.064 0.000 2.591 118 S HA 0.053 4.523 4.470 0.000 0.000 0.235 118 S C 1.085 175.476 174.600 -0.349 0.000 1.074 118 S CA -0.113 58.014 58.200 -0.122 0.000 0.925 118 S CB 0.654 63.785 63.200 -0.114 0.000 0.818 118 S HN -0.041 nan 8.310 nan 0.000 0.535 119 V N 4.598 124.103 119.914 -0.681 0.000 2.153 119 V HA 0.109 4.229 4.120 0.000 0.000 0.250 119 V C 1.643 177.406 176.094 -0.551 0.000 1.334 119 V CA 0.321 61.977 62.300 -1.073 0.000 1.249 119 V CB -0.683 30.351 31.823 -1.314 0.000 1.371 119 V HN 0.686 nan 8.190 nan 0.000 0.498 120 T N -0.976 113.402 114.554 -0.293 0.000 2.746 120 T HA -0.159 4.191 4.350 0.000 0.000 0.267 120 T C 0.840 175.528 174.700 -0.021 0.000 1.039 120 T CA 1.285 63.351 62.100 -0.058 0.000 1.142 120 T CB 0.047 68.946 68.868 0.051 0.000 0.866 120 T HN 0.480 nan 8.240 nan 0.000 0.444 121 D N 1.925 122.328 120.400 0.004 0.000 2.460 121 D HA 0.343 4.983 4.640 0.000 0.000 0.268 121 D C -2.058 174.265 176.300 0.038 0.000 1.153 121 D CA -2.442 51.594 54.000 0.060 0.000 0.929 121 D CB 1.536 42.410 40.800 0.125 0.000 1.015 121 D HN 0.047 nan 8.370 nan 0.000 0.502 122 P HA -0.161 nan 4.420 nan 0.000 0.217 122 P C 1.310 178.644 177.300 0.056 0.000 1.151 122 P CA 0.720 63.827 63.100 0.011 0.000 0.849 122 P CB 0.544 32.291 31.700 0.079 0.000 0.787 123 E N 0.235 120.469 120.200 0.057 0.000 2.130 123 E HA -0.212 4.138 4.350 0.000 0.000 0.196 123 E C 1.711 178.336 176.600 0.043 0.000 0.998 123 E CA 1.295 57.723 56.400 0.048 0.000 0.806 123 E CB -0.416 29.303 29.700 0.032 0.000 0.738 123 E HN 0.303 nan 8.360 nan 0.000 0.459 124 K N 0.154 120.593 120.400 0.065 0.000 2.286 124 K HA -0.120 4.200 4.320 0.000 0.000 0.203 124 K C 2.216 178.838 176.600 0.036 0.000 1.045 124 K CA 0.686 57.006 56.287 0.055 0.000 0.935 124 K CB -0.169 32.385 32.500 0.089 0.000 0.737 124 K HN 0.181 nan 8.250 nan 0.000 0.460 125 L N 1.002 122.242 121.223 0.027 0.000 2.275 125 L HA -0.126 4.214 4.340 0.000 0.000 0.215 125 L C 1.530 178.439 176.870 0.064 0.000 1.119 125 L CA 0.666 55.436 54.840 -0.117 0.000 0.790 125 L CB -0.243 41.585 42.059 -0.385 0.000 0.919 125 L HN 0.234 nan 8.230 nan 0.000 0.443 126 N N 0.166 118.928 118.700 0.103 0.000 2.398 126 N HA -0.024 4.716 4.740 0.000 0.000 0.188 126 N C 0.108 175.450 175.510 -0.281 0.000 1.122 126 N CA 0.278 53.374 53.050 0.078 0.000 0.866 126 N CB -0.084 38.413 38.487 0.016 0.000 0.970 126 N HN 0.461 nan 8.380 nan 0.000 0.462 127 N N 1.280 119.920 118.700 -0.100 0.000 3.178 127 N HA 0.026 4.766 4.740 0.000 0.000 0.300 127 N C -0.969 174.512 175.510 -0.049 0.000 1.242 127 N CA -0.162 52.809 53.050 -0.131 0.000 1.192 127 N CB -0.117 38.337 38.487 -0.055 0.000 1.463 127 N HN 0.273 nan 8.380 nan 0.000 0.539 128 Y N -1.758 118.543 120.300 0.001 0.000 2.576 128 Y HA 0.391 4.941 4.550 0.000 0.000 0.346 128 Y C -0.061 175.841 175.900 0.003 0.000 1.018 128 Y CA -1.938 56.169 58.100 0.011 0.000 1.050 128 Y CB 0.607 39.093 38.460 0.044 0.000 1.280 128 Y HN 0.017 nan 8.280 nan 0.000 0.474 129 E N 3.716 124.057 120.200 0.234 0.000 2.292 129 E HA 0.249 4.599 4.350 0.000 0.000 0.265 129 E C -2.458 174.292 176.600 0.251 0.000 1.093 129 E CA -1.737 54.758 56.400 0.158 0.000 0.922 129 E CB 0.393 30.168 29.700 0.125 0.000 1.001 129 E HN 0.437 nan 8.360 nan 0.000 0.444 130 P HA -0.031 nan 4.420 nan 0.000 0.270 130 P C -0.855 176.454 177.300 0.015 0.000 1.223 130 P CA 0.008 63.089 63.100 -0.033 0.000 0.785 130 P CB 0.173 31.702 31.700 -0.284 0.000 0.923 131 F N -1.466 118.574 119.950 0.149 0.000 2.969 131 F HA -0.196 4.331 4.527 0.000 0.000 0.273 131 F C 0.580 176.431 175.800 0.084 0.000 0.986 131 F CA 1.121 59.176 58.000 0.092 0.000 0.926 131 F CB -2.619 36.417 39.000 0.060 0.000 0.887 131 F HN 0.325 nan 8.300 nan 0.000 0.816 132 S N -2.526 113.279 115.700 0.175 0.000 2.625 132 S HA 0.787 5.257 4.470 0.000 0.000 0.271 132 S C -2.493 172.169 174.600 0.103 0.000 1.161 132 S CA -1.235 57.043 58.200 0.131 0.000 0.820 132 S CB 2.564 65.835 63.200 0.119 0.000 1.137 132 S HN -0.240 nan 8.310 nan 0.000 0.470 133 P HA 0.102 nan 4.420 nan 0.000 0.230 133 P C 0.799 178.143 177.300 0.072 0.000 1.158 133 P CA 0.676 63.819 63.100 0.073 0.000 0.769 133 P CB 0.048 31.670 31.700 -0.130 0.000 0.807 134 E N -0.156 120.064 120.200 0.034 0.000 2.482 134 E HA -0.000 4.350 4.350 0.000 0.000 0.196 134 E C -0.047 176.489 176.600 -0.107 0.000 1.047 134 E CA -0.060 56.354 56.400 0.023 0.000 0.869 134 E CB 0.020 29.759 29.700 0.065 0.000 0.836 134 E HN -0.067 nan 8.360 nan 0.000 0.520 135 V N 2.235 122.031 119.914 -0.197 0.000 2.584 135 V HA -0.169 3.951 4.120 0.000 0.000 0.303 135 V C -0.003 175.801 176.094 -0.482 0.000 1.035 135 V CA 0.718 62.626 62.300 -0.652 0.000 1.172 135 V CB -0.366 31.290 31.823 -0.278 0.000 0.896 135 V HN 0.185 nan 8.190 nan 0.000 0.486 136 Y N 3.831 123.574 120.300 -0.928 0.000 2.334 136 Y HA 0.694 5.244 4.550 0.000 0.000 0.328 136 Y C 0.433 176.255 175.900 -0.129 0.000 1.130 136 Y CA 0.074 57.991 58.100 -0.305 0.000 1.163 136 Y CB 1.720 40.114 38.460 -0.109 0.000 1.207 136 Y HN 0.731 nan 8.280 nan 0.000 0.471 137 G N 4.388 112.804 108.800 -0.639 0.000 2.691 137 G HA2 0.388 4.348 3.960 0.000 0.000 0.298 137 G HA3 0.388 4.348 3.960 0.000 0.000 0.298 137 G C -2.064 172.561 174.900 -0.459 0.000 1.471 137 G CA -0.988 43.896 45.100 -0.360 0.000 0.912 137 G HN 0.568 nan 8.290 nan 0.000 0.553 138 E N 0.674 120.724 120.200 -0.250 0.000 2.183 138 E HA 0.499 4.849 4.350 0.000 0.000 0.271 138 E C -0.355 176.227 176.600 -0.031 0.000 0.919 138 E CA -0.676 55.635 56.400 -0.149 0.000 0.781 138 E CB 1.995 31.655 29.700 -0.068 0.000 1.140 138 E HN 0.324 nan 8.360 nan 0.000 0.402 139 T N 2.066 116.634 114.554 0.023 0.000 2.851 139 T HA 0.089 4.439 4.350 0.000 0.000 0.298 139 T C 0.405 175.082 174.700 -0.039 0.000 0.977 139 T CA -0.476 61.654 62.100 0.050 0.000 1.126 139 T CB 0.566 69.505 68.868 0.118 0.000 0.916 139 T HN 0.546 nan 8.240 nan 0.000 0.529 140 S N 3.316 118.993 115.700 -0.039 0.000 2.568 140 S HA 0.068 4.538 4.470 0.000 0.000 0.282 140 S C 1.114 175.685 174.600 -0.048 0.000 1.338 140 S CA -0.727 57.456 58.200 -0.029 0.000 1.045 140 S CB -0.016 63.176 63.200 -0.013 0.000 0.873 140 S HN 0.625 nan 8.310 nan 0.000 0.516 141 F N 2.101 121.962 119.950 -0.148 0.000 2.120 141 F HA -0.182 4.345 4.527 0.000 0.000 0.300 141 F C 1.865 177.571 175.800 -0.157 0.000 1.095 141 F CA 2.328 60.229 58.000 -0.164 0.000 1.249 141 F CB -0.382 38.527 39.000 -0.150 0.000 0.995 141 F HN 0.664 nan 8.300 nan 0.000 0.480 142 D N 0.525 120.991 120.400 0.109 0.000 2.123 142 D HA -0.215 4.425 4.640 0.000 0.000 0.196 142 D C 2.283 178.498 176.300 -0.142 0.000 0.992 142 D CA 1.577 55.584 54.000 0.012 0.000 0.833 142 D CB -0.628 40.200 40.800 0.046 0.000 0.954 142 D HN 0.387 nan 8.370 nan 0.000 0.455 143 L N 0.576 121.692 121.223 -0.178 0.000 2.017 143 L HA -0.153 4.187 4.340 0.000 0.000 0.208 143 L C 2.356 179.029 176.870 -0.329 0.000 1.073 143 L CA 0.989 55.673 54.840 -0.260 0.000 0.745 143 L CB -0.093 41.749 42.059 -0.360 0.000 0.894 143 L HN -0.152 nan 8.230 nan 0.000 0.432 144 V N 0.005 119.678 119.914 -0.403 0.000 2.407 144 V HA -0.307 3.813 4.120 0.000 0.000 0.248 144 V C 2.726 178.553 176.094 -0.446 0.000 1.055 144 V CA 1.628 63.638 62.300 -0.483 0.000 1.049 144 V CB -1.162 30.315 31.823 -0.576 0.000 0.662 144 V HN 0.607 nan 8.190 nan 0.000 0.455 145 A N -0.504 122.028 122.820 -0.479 0.000 1.930 145 A HA -0.286 4.034 4.320 0.000 0.000 0.217 145 A C 2.270 179.718 177.584 -0.227 0.000 1.175 145 A CA 1.954 53.755 52.037 -0.393 0.000 0.627 145 A CB -0.488 18.305 19.000 -0.345 0.000 0.815 145 A HN 0.630 nan 8.150 nan 0.000 0.443 146 Q N -0.682 119.003 119.800 -0.191 0.000 2.084 146 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 146 Q C 2.109 178.041 176.000 -0.114 0.000 0.978 146 Q CA 1.900 57.627 55.803 -0.127 0.000 0.844 146 Q CB -0.268 28.402 28.738 -0.114 0.000 0.898 146 Q HN 0.716 nan 8.270 nan 0.000 0.426 147 M N 0.253 119.769 119.600 -0.140 0.000 2.080 147 M HA -0.187 4.293 4.480 0.000 0.000 0.260 147 M C 1.929 178.185 176.300 -0.074 0.000 1.068 147 M CA 1.707 56.961 55.300 -0.077 0.000 1.109 147 M CB -0.177 32.385 32.600 -0.064 0.000 1.342 147 M HN 0.359 nan 8.290 nan 0.000 0.405 148 I N 0.768 121.255 120.570 -0.139 0.000 2.248 148 I HA -0.340 3.830 4.170 0.000 0.000 0.248 148 I C 1.733 177.802 176.117 -0.079 0.000 1.107 148 I CA 1.430 62.654 61.300 -0.126 0.000 1.373 148 I CB -0.711 37.173 38.000 -0.193 0.000 1.055 148 I HN 0.381 nan 8.210 nan 0.000 0.418 149 D N 0.385 120.738 120.400 -0.079 0.000 2.162 149 D HA -0.121 4.519 4.640 0.000 0.000 0.203 149 D C 2.102 178.384 176.300 -0.030 0.000 0.967 149 D CA 1.107 55.077 54.000 -0.050 0.000 0.840 149 D CB -0.090 40.681 40.800 -0.049 0.000 0.972 149 D HN 0.438 nan 8.370 nan 0.000 0.482 150 E N -0.196 119.987 120.200 -0.029 0.000 2.086 150 E HA -0.009 4.341 4.350 0.000 0.000 0.190 150 E C 0.251 176.853 176.600 0.004 0.000 0.975 150 E CA 0.239 56.632 56.400 -0.012 0.000 0.813 150 E CB 0.394 30.085 29.700 -0.014 0.000 0.768 150 E HN 0.100 nan 8.360 nan 0.000 0.457 151 I N 2.934 123.511 120.570 0.012 0.000 2.224 151 I HA -0.003 4.167 4.170 0.000 0.000 0.293 151 I C -0.266 175.869 176.117 0.031 0.000 1.155 151 I CA -0.322 60.999 61.300 0.035 0.000 1.297 151 I CB -0.019 38.023 38.000 0.069 0.000 1.487 151 I HN -0.229 nan 8.210 nan 0.000 0.564 152 K N 6.071 126.484 120.400 0.022 0.000 2.524 152 K HA 0.198 4.518 4.320 0.000 0.000 0.279 152 K C -0.144 176.475 176.600 0.032 0.000 0.993 152 K CA 0.492 56.791 56.287 0.019 0.000 1.030 152 K CB 0.484 32.993 32.500 0.016 0.000 0.891 152 K HN 0.444 nan 8.250 nan 0.000 0.488 153 M N 0.761 120.379 119.600 0.031 0.000 2.644 153 M HA 0.296 4.776 4.480 0.000 0.000 0.304 153 M C 0.166 176.488 176.300 0.036 0.000 1.215 153 M CA -0.681 54.645 55.300 0.043 0.000 0.871 153 M CB 2.568 35.201 32.600 0.055 0.000 1.740 153 M HN 0.822 nan 8.290 nan 0.000 0.464 154 T N -4.012 110.565 114.554 0.039 0.000 2.804 154 T HA 0.317 4.667 4.350 0.000 0.000 0.290 154 T C 0.240 174.964 174.700 0.040 0.000 1.099 154 T CA -0.719 61.403 62.100 0.036 0.000 1.011 154 T CB 1.022 69.908 68.868 0.031 0.000 1.291 154 T HN 0.778 nan 8.240 nan 0.000 0.523 155 D N -0.278 120.145 120.400 0.040 0.000 2.392 155 D HA -0.081 4.559 4.640 0.000 0.000 0.228 155 D C 0.591 176.918 176.300 0.045 0.000 1.003 155 D CA 0.429 54.456 54.000 0.045 0.000 0.917 155 D CB -0.178 40.647 40.800 0.042 0.000 0.890 155 D HN 0.514 nan 8.370 nan 0.000 0.532 156 D N 0.653 121.077 120.400 0.040 0.000 2.240 156 D HA -0.021 4.619 4.640 0.000 0.000 0.206 156 D C 0.391 176.719 176.300 0.047 0.000 0.963 156 D CA 0.305 54.329 54.000 0.041 0.000 0.863 156 D CB 0.242 41.062 40.800 0.034 0.000 0.973 156 D HN 0.247 nan 8.370 nan 0.000 0.501 157 D N 0.692 121.120 120.400 0.047 0.000 2.357 157 D HA 0.183 4.823 4.640 0.000 0.000 0.242 157 D C 0.266 176.605 176.300 0.065 0.000 1.153 157 D CA 0.263 54.297 54.000 0.056 0.000 0.918 157 D CB 1.718 42.556 40.800 0.062 0.000 1.181 157 D HN -0.014 nan 8.370 nan 0.000 0.435 158 L N 1.932 123.212 121.223 0.096 0.000 2.376 158 L HA 0.358 4.698 4.340 0.000 0.000 0.275 158 L C -0.698 176.284 176.870 0.187 0.000 0.987 158 L CA -0.888 54.045 54.840 0.155 0.000 0.828 158 L CB 1.508 43.677 42.059 0.183 0.000 1.249 158 L HN 0.255 nan 8.230 nan 0.000 0.409 159 F N 4.516 124.484 119.950 0.030 0.000 2.443 159 F HA 0.726 5.253 4.527 0.000 0.000 0.335 159 F C -0.762 175.193 175.800 0.259 0.000 1.104 159 F CA -0.470 57.580 58.000 0.084 0.000 1.013 159 F CB 1.472 40.461 39.000 -0.018 0.000 1.136 159 F HN 0.060 nan 8.300 nan 0.000 0.470 160 V N 4.830 124.419 119.914 -0.541 0.000 2.686 160 V HA 0.264 4.384 4.120 0.000 0.000 0.306 160 V C -1.392 174.437 176.094 -0.442 0.000 1.065 160 V CA -0.832 61.358 62.300 -0.184 0.000 0.894 160 V CB 1.890 33.758 31.823 0.075 0.000 1.004 160 V HN 0.684 nan 8.190 nan 0.000 0.424 161 D N 4.495 124.876 120.400 -0.031 0.000 2.427 161 D HA 0.369 5.009 4.640 0.000 0.000 0.226 161 D C -0.480 175.885 176.300 0.109 0.000 1.076 161 D CA -0.253 53.834 54.000 0.144 0.000 0.849 161 D CB 1.084 42.108 40.800 0.372 0.000 1.052 161 D HN 0.425 nan 8.370 nan 0.000 0.515 162 L N 3.637 124.861 121.223 0.003 0.000 2.325 162 L HA 0.424 4.764 4.340 0.000 0.000 0.284 162 L C 1.305 178.329 176.870 0.257 0.000 1.089 162 L CA -0.297 54.495 54.840 -0.080 0.000 0.836 162 L CB 0.886 42.611 42.059 -0.556 0.000 1.184 162 L HN 0.755 nan 8.230 nan 0.000 0.444 163 G N 1.951 110.997 108.800 0.410 0.000 2.452 163 G HA2 -0.244 3.716 3.960 0.000 0.000 0.275 163 G HA3 -0.244 3.716 3.960 0.000 0.000 0.275 163 G C 0.684 175.775 174.900 0.318 0.000 1.131 163 G CA 0.191 45.559 45.100 0.445 0.000 1.031 163 G HN 0.787 nan 8.290 nan 0.000 0.511 164 S N -0.520 115.335 115.700 0.258 0.000 2.555 164 S HA 0.368 4.838 4.470 0.000 0.000 0.230 164 S C 2.475 177.218 174.600 0.237 0.000 0.978 164 S CA 1.110 59.456 58.200 0.244 0.000 0.934 164 S CB 0.010 63.345 63.200 0.226 0.000 0.766 164 S HN 2.561 nan 8.310 nan 0.000 0.533 165 G N 1.655 110.616 108.800 0.269 0.000 2.591 165 G HA2 -0.399 3.561 3.960 0.000 0.000 0.298 165 G HA3 -0.399 3.561 3.960 0.000 0.000 0.298 165 G C 0.810 175.895 174.900 0.309 0.000 1.195 165 G CA 1.518 46.842 45.100 0.373 0.000 0.989 165 G HN 1.421 nan 8.290 nan 0.000 0.551 166 V N -0.904 119.207 119.914 0.328 0.000 3.623 166 V HA 0.536 4.656 4.120 0.000 0.000 0.271 166 V C 2.033 178.216 176.094 0.149 0.000 1.248 166 V CA 1.456 63.888 62.300 0.220 0.000 1.156 166 V CB -0.342 31.579 31.823 0.165 0.000 0.870 166 V HN 2.911 nan 8.190 nan 0.000 0.453 167 G N 1.372 110.260 108.800 0.147 0.000 2.136 167 G HA2 -0.321 3.639 3.960 0.000 0.000 0.242 167 G HA3 -0.321 3.639 3.960 0.000 0.000 0.242 167 G C 0.896 175.768 174.900 -0.046 0.000 0.989 167 G CA 0.610 45.752 45.100 0.070 0.000 0.682 167 G HN 0.824 nan 8.290 nan 0.000 0.522 168 Q N 0.342 120.134 119.800 -0.013 0.000 2.297 168 Q HA 0.069 4.409 4.340 0.000 0.000 0.204 168 Q C 2.233 178.122 176.000 -0.186 0.000 0.962 168 Q CA 1.928 57.672 55.803 -0.099 0.000 0.879 168 Q CB -0.599 28.148 28.738 0.016 0.000 0.947 168 Q HN 0.685 nan 8.270 nan 0.000 0.462 169 V N 1.019 120.846 119.914 -0.146 0.000 2.379 169 V HA -0.174 3.946 4.120 0.000 0.000 0.245 169 V C 2.612 178.540 176.094 -0.276 0.000 1.044 169 V CA 1.392 63.542 62.300 -0.249 0.000 1.036 169 V CB -0.382 31.294 31.823 -0.246 0.000 0.664 169 V HN 0.178 nan 8.190 nan 0.000 0.453 170 V N 0.077 119.902 119.914 -0.149 0.000 2.343 170 V HA -0.262 3.858 4.120 0.000 0.000 0.247 170 V C 2.318 178.094 176.094 -0.529 0.000 1.051 170 V CA 1.943 64.141 62.300 -0.171 0.000 1.036 170 V CB -0.627 31.192 31.823 -0.005 0.000 0.654 170 V HN 0.437 nan 8.190 nan 0.000 0.451 171 L N -0.393 120.422 121.223 -0.679 0.000 2.017 171 L HA -0.254 4.086 4.340 0.000 0.000 0.208 171 L C 2.666 179.074 176.870 -0.770 0.000 1.073 171 L CA 2.100 56.276 54.840 -1.107 0.000 0.745 171 L CB -0.710 40.567 42.059 -1.304 0.000 0.894 171 L HN 0.393 nan 8.230 nan 0.000 0.432 172 Q N 0.130 119.616 119.800 -0.523 0.000 2.050 172 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 172 Q C 2.272 178.011 176.000 -0.435 0.000 0.980 172 Q CA 1.924 57.487 55.803 -0.400 0.000 0.840 172 Q CB 0.054 28.532 28.738 -0.434 0.000 0.898 172 Q HN 0.339 nan 8.270 nan 0.000 0.424 173 V N 0.934 120.525 119.914 -0.539 0.000 2.343 173 V HA -0.247 3.873 4.120 0.000 0.000 0.247 173 V C 2.350 178.096 176.094 -0.581 0.000 1.051 173 V CA 1.709 63.668 62.300 -0.569 0.000 1.036 173 V CB -1.028 30.259 31.823 -0.894 0.000 0.654 173 V HN 0.512 nan 8.190 nan 0.000 0.451 174 A N -0.079 122.257 122.820 -0.808 0.000 1.972 174 A HA -0.049 4.271 4.320 0.000 0.000 0.219 174 A C 2.335 179.733 177.584 -0.309 0.000 1.169 174 A CA 1.893 53.377 52.037 -0.921 0.000 0.635 174 A CB -0.549 18.009 19.000 -0.737 0.000 0.810 174 A HN 0.569 nan 8.150 nan 0.000 0.446 175 A N -0.877 121.831 122.820 -0.187 0.000 2.016 175 A HA 0.405 4.725 4.320 0.000 0.000 0.217 175 A C 2.216 179.779 177.584 -0.034 0.000 1.162 175 A CA 1.491 53.544 52.037 0.027 0.000 0.662 175 A CB -0.448 18.628 19.000 0.127 0.000 0.812 175 A HN 0.922 nan 8.150 nan 0.000 0.450 176 A N -0.871 121.878 122.820 -0.119 0.000 2.115 176 A HA 0.364 4.684 4.320 0.000 0.000 0.211 176 A C 1.384 178.931 177.584 -0.063 0.000 1.169 176 A CA 1.378 53.358 52.037 -0.096 0.000 0.787 176 A CB -0.312 18.598 19.000 -0.150 0.000 0.858 176 A HN 0.637 nan 8.150 nan 0.000 0.474 177 T N -1.810 112.713 114.554 -0.052 0.000 2.910 177 T HA 0.467 4.818 4.350 0.000 0.000 0.287 177 T C -0.540 174.214 174.700 0.091 0.000 1.050 177 T CA -0.264 61.850 62.100 0.023 0.000 1.011 177 T CB 1.189 70.089 68.868 0.053 0.000 1.195 177 T HN 0.242 nan 8.240 nan 0.000 0.540 178 N N -0.312 118.447 118.700 0.097 0.000 2.699 178 N HA 0.334 5.074 4.740 0.000 0.000 0.317 178 N C -0.269 175.312 175.510 0.119 0.000 1.661 178 N CA -0.592 52.525 53.050 0.111 0.000 0.979 178 N CB -0.541 37.983 38.487 0.061 0.000 1.329 178 N HN 0.548 nan 8.380 nan 0.000 0.497 179 C N 0.403 119.798 119.300 0.158 0.000 2.705 179 C HA 0.100 4.560 4.460 0.000 0.000 0.382 179 C C 2.103 177.122 174.990 0.048 0.000 1.322 179 C CA -0.387 58.629 59.018 -0.003 0.000 2.290 179 C CB 0.720 28.221 27.740 -0.399 0.000 2.650 179 C HN 0.683 nan 8.230 nan 0.000 0.695 180 K N -0.045 120.386 120.400 0.052 0.000 2.097 180 K HA -0.050 4.270 4.320 0.000 0.000 0.205 180 K C 0.303 177.004 176.600 0.168 0.000 1.050 180 K CA 1.557 57.910 56.287 0.110 0.000 0.938 180 K CB 0.022 32.594 32.500 0.119 0.000 0.718 180 K HN 0.825 nan 8.250 nan 0.000 0.442 181 H N -1.539 117.532 119.070 0.002 0.000 3.064 181 H HA 0.314 4.870 4.556 0.000 0.000 0.352 181 H C -1.622 173.616 175.328 -0.149 0.000 1.260 181 H CA -0.844 55.179 56.048 -0.041 0.000 1.160 181 H CB 1.268 30.962 29.762 -0.112 0.000 1.879 181 H HN 0.092 nan 8.280 nan 0.000 0.544 182 H N 3.059 122.044 119.070 -0.142 0.000 2.589 182 H HA 0.272 4.829 4.556 0.000 0.000 0.351 182 H C -1.164 174.212 175.328 0.080 0.000 1.074 182 H CA -0.469 55.674 56.048 0.158 0.000 1.203 182 H CB 1.559 31.388 29.762 0.112 0.000 1.558 182 H HN 0.470 nan 8.280 nan 0.000 0.522 183 Y N -0.067 120.572 120.300 0.566 0.000 2.536 183 Y HA 0.542 5.092 4.550 0.000 0.000 0.347 183 Y C 0.519 176.662 175.900 0.406 0.000 1.000 183 Y CA -1.007 57.388 58.100 0.492 0.000 1.051 183 Y CB 2.460 41.218 38.460 0.497 0.000 1.259 183 Y HN 0.765 nan 8.280 nan 0.000 0.468 184 G N 0.579 109.690 108.800 0.518 0.000 2.707 184 G HA2 0.526 4.486 3.960 0.000 0.000 0.299 184 G HA3 0.526 4.486 3.960 0.000 0.000 0.299 184 G C -2.172 172.907 174.900 0.299 0.000 1.442 184 G CA -0.752 44.558 45.100 0.350 0.000 1.009 184 G HN 0.584 nan 8.290 nan 0.000 0.515 185 V N 1.546 121.556 119.914 0.160 0.000 2.540 185 V HA 0.864 4.984 4.120 0.000 0.000 0.302 185 V C -1.258 174.886 176.094 0.084 0.000 1.035 185 V CA -0.781 61.565 62.300 0.076 0.000 0.873 185 V CB 1.845 33.498 31.823 -0.283 0.000 0.992 185 V HN 0.842 nan 8.190 nan 0.000 0.428 186 E N 4.761 125.014 120.200 0.088 0.000 2.292 186 E HA 0.421 4.771 4.350 0.000 0.000 0.272 186 E C -0.019 176.592 176.600 0.018 0.000 0.881 186 E CA -0.471 55.979 56.400 0.083 0.000 0.754 186 E CB 2.305 32.088 29.700 0.138 0.000 1.201 186 E HN 0.641 nan 8.360 nan 0.000 0.425 187 K N 2.573 122.948 120.400 -0.041 0.000 2.168 187 K HA 0.361 4.681 4.320 0.000 0.000 0.201 187 K C 0.325 176.906 176.600 -0.032 0.000 1.049 187 K CA 0.613 56.853 56.287 -0.078 0.000 0.974 187 K CB 0.076 32.463 32.500 -0.189 0.000 0.792 187 K HN 0.538 nan 8.250 nan 0.000 0.463 188 A N 2.013 124.831 122.820 -0.004 0.000 2.511 188 A HA 0.024 4.344 4.320 0.000 0.000 0.242 188 A C -0.083 177.503 177.584 0.002 0.000 1.069 188 A CA -0.054 51.988 52.037 0.008 0.000 0.763 188 A CB 0.211 19.235 19.000 0.041 0.000 1.001 188 A HN 0.390 nan 8.150 nan 0.000 0.498 189 D N 1.925 122.315 120.400 -0.017 0.000 2.097 189 D HA -0.168 4.472 4.640 0.000 0.000 0.195 189 D C 1.580 177.831 176.300 -0.082 0.000 0.989 189 D CA 1.696 55.673 54.000 -0.039 0.000 0.827 189 D CB -0.312 40.461 40.800 -0.045 0.000 0.966 189 D HN 0.630 nan 8.370 nan 0.000 0.456 190 I N 1.253 121.764 120.570 -0.099 0.000 2.076 190 I HA -0.183 3.987 4.170 0.000 0.000 0.237 190 I C -0.512 175.494 176.117 -0.185 0.000 1.059 190 I CA 1.220 62.400 61.300 -0.200 0.000 1.317 190 I CB -1.514 36.399 38.000 -0.145 0.000 1.037 190 I HN 0.073 nan 8.210 nan 0.000 0.398 191 P HA -0.177 nan 4.420 nan 0.000 0.217 191 P C 1.375 178.734 177.300 0.098 0.000 1.150 191 P CA 2.093 65.241 63.100 0.081 0.000 0.832 191 P CB -0.034 31.751 31.700 0.143 0.000 0.787 192 A N 0.156 123.009 122.820 0.054 0.000 1.933 192 A HA -0.186 4.134 4.320 0.000 0.000 0.218 192 A C 2.368 179.975 177.584 0.039 0.000 1.175 192 A CA 2.087 54.163 52.037 0.064 0.000 0.628 192 A CB -1.046 17.984 19.000 0.049 0.000 0.814 192 A HN 0.063 nan 8.150 nan 0.000 0.444 193 K N -0.935 119.438 120.400 -0.045 0.000 2.002 193 K HA -0.131 4.189 4.320 0.000 0.000 0.209 193 K C 1.676 178.271 176.600 -0.007 0.000 1.048 193 K CA 1.626 57.866 56.287 -0.078 0.000 0.930 193 K CB -0.660 31.715 32.500 -0.208 0.000 0.714 193 K HN 0.468 nan 8.250 nan 0.000 0.438 194 Y N 0.454 120.748 120.300 -0.010 0.000 2.256 194 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 194 Y C 2.196 178.095 175.900 -0.002 0.000 1.155 194 Y CA 0.940 59.022 58.100 -0.031 0.000 1.203 194 Y CB -1.066 37.345 38.460 -0.082 0.000 0.980 194 Y HN 0.154 nan 8.280 nan 0.000 0.530 195 A N 0.126 123.059 122.820 0.189 0.000 1.978 195 A HA -0.242 4.078 4.320 0.000 0.000 0.220 195 A C 2.123 179.792 177.584 0.141 0.000 1.170 195 A CA 1.891 54.017 52.037 0.149 0.000 0.636 195 A CB -0.615 18.475 19.000 0.149 0.000 0.810 195 A HN 0.568 nan 8.150 nan 0.000 0.448 196 E N -0.931 119.345 120.200 0.127 0.000 2.110 196 E HA -0.123 4.227 4.350 0.000 0.000 0.193 196 E C 1.966 178.639 176.600 0.121 0.000 0.988 196 E CA 1.584 58.054 56.400 0.117 0.000 0.804 196 E CB -0.286 29.467 29.700 0.088 0.000 0.745 196 E HN 0.630 nan 8.360 nan 0.000 0.458 197 T N 1.015 115.644 114.554 0.126 0.000 2.851 197 T HA -0.051 4.299 4.350 0.000 0.000 0.262 197 T C 1.850 176.625 174.700 0.124 0.000 1.043 197 T CA 0.620 62.791 62.100 0.120 0.000 1.140 197 T CB 0.003 68.947 68.868 0.126 0.000 0.872 197 T HN 0.049 nan 8.240 nan 0.000 0.446 198 M N 1.731 121.397 119.600 0.111 0.000 2.082 198 M HA -0.139 4.341 4.480 0.000 0.000 0.258 198 M C 2.189 178.592 176.300 0.173 0.000 1.069 198 M CA 1.578 56.939 55.300 0.101 0.000 1.102 198 M CB -1.148 31.485 32.600 0.054 0.000 1.336 198 M HN 0.220 nan 8.290 nan 0.000 0.404 199 D N -0.121 120.392 120.400 0.188 0.000 2.104 199 D HA -0.151 4.489 4.640 0.000 0.000 0.194 199 D C 2.112 178.580 176.300 0.280 0.000 0.994 199 D CA 1.542 55.711 54.000 0.281 0.000 0.830 199 D CB 0.017 40.971 40.800 0.257 0.000 0.959 199 D HN 0.256 nan 8.370 nan 0.000 0.452 200 R N -0.147 120.466 120.500 0.188 0.000 2.062 200 R HA -0.067 4.274 4.340 0.000 0.000 0.231 200 R C 2.367 178.754 176.300 0.145 0.000 1.136 200 R CA 1.232 57.417 56.100 0.141 0.000 0.948 200 R CB -0.128 30.227 30.300 0.092 0.000 0.845 200 R HN 0.227 nan 8.270 nan 0.000 0.430 201 E N 0.207 120.507 120.200 0.168 0.000 2.070 201 E HA -0.239 4.111 4.350 0.000 0.000 0.197 201 E C 1.762 178.552 176.600 0.316 0.000 1.004 201 E CA 1.198 57.726 56.400 0.214 0.000 0.805 201 E CB -0.361 29.493 29.700 0.256 0.000 0.744 201 E HN 0.213 nan 8.360 nan 0.000 0.451 202 F N 1.986 122.033 119.950 0.161 0.000 2.046 202 F HA -0.220 4.307 4.527 0.000 0.000 0.297 202 F C 2.485 178.379 175.800 0.157 0.000 1.123 202 F CA 1.811 59.891 58.000 0.134 0.000 1.199 202 F CB -0.198 38.810 39.000 0.013 0.000 0.972 202 F HN -0.119 nan 8.300 nan 0.000 0.474 203 R N 0.202 120.782 120.500 0.132 0.000 2.091 203 R HA -0.205 4.135 4.340 0.000 0.000 0.238 203 R C 2.398 178.707 176.300 0.015 0.000 1.136 203 R CA 1.805 57.939 56.100 0.057 0.000 0.959 203 R CB -0.536 29.865 30.300 0.168 0.000 0.856 203 R HN 0.317 nan 8.270 nan 0.000 0.437 204 K N 0.242 120.644 120.400 0.004 0.000 2.002 204 K HA -0.190 4.130 4.320 0.000 0.000 0.209 204 K C 1.784 178.323 176.600 -0.102 0.000 1.048 204 K CA 1.635 57.863 56.287 -0.098 0.000 0.930 204 K CB -0.151 32.211 32.500 -0.231 0.000 0.714 204 K HN 0.197 nan 8.250 nan 0.000 0.438 205 W N 0.621 121.908 121.300 -0.020 0.000 2.388 205 W HA -0.116 4.544 4.660 0.000 0.000 0.294 205 W C 2.265 178.896 176.519 0.187 0.000 1.212 205 W CA 0.299 57.684 57.345 0.067 0.000 1.271 205 W CB -0.018 29.460 29.460 0.030 0.000 1.126 205 W HN 0.100 nan 8.180 nan 0.000 0.535 206 M N 0.327 120.007 119.600 0.134 0.000 2.159 206 M HA -0.179 4.301 4.480 0.000 0.000 0.263 206 M C 1.767 178.184 176.300 0.196 0.000 1.063 206 M CA 1.639 56.985 55.300 0.077 0.000 1.110 206 M CB -1.370 31.106 32.600 -0.207 0.000 1.374 206 M HN 0.053 nan 8.290 nan 0.000 0.411 207 K N -1.358 119.127 120.400 0.143 0.000 2.057 207 K HA -0.220 4.100 4.320 0.000 0.000 0.207 207 K C 1.859 178.547 176.600 0.147 0.000 1.049 207 K CA 1.484 57.839 56.287 0.113 0.000 0.931 207 K CB -0.347 32.190 32.500 0.061 0.000 0.714 207 K HN 0.340 nan 8.250 nan 0.000 0.440 208 W N 0.597 121.887 121.300 -0.016 0.000 2.321 208 W HA -0.254 4.406 4.660 0.000 0.000 0.306 208 W C 1.389 177.902 176.519 -0.010 0.000 1.217 208 W CA 1.640 58.938 57.345 -0.079 0.000 1.257 208 W CB -0.190 29.129 29.460 -0.235 0.000 1.145 208 W HN 0.101 nan 8.180 nan 0.000 0.509 209 Y N -0.235 120.315 120.300 0.416 0.000 2.523 209 Y HA 0.224 4.774 4.550 0.000 0.000 0.279 209 Y C 2.022 178.000 175.900 0.131 0.000 1.139 209 Y CA 0.926 59.201 58.100 0.291 0.000 1.296 209 Y CB -0.335 38.351 38.460 0.376 0.000 1.045 209 Y HN 0.054 nan 8.280 nan 0.000 0.538 210 G N 0.655 109.585 108.800 0.217 0.000 2.225 210 G HA2 -0.235 3.725 3.960 0.000 0.000 0.264 210 G HA3 -0.235 3.725 3.960 0.000 0.000 0.264 210 G C -0.143 174.833 174.900 0.126 0.000 1.060 210 G CA -0.223 44.953 45.100 0.127 0.000 0.833 210 G HN 0.059 nan 8.290 nan 0.000 0.498 211 K N -0.077 120.412 120.400 0.149 0.000 2.203 211 K HA 0.518 4.838 4.320 0.000 0.000 0.251 211 K C 0.303 176.947 176.600 0.074 0.000 0.944 211 K CA -0.839 55.510 56.287 0.103 0.000 0.829 211 K CB 2.038 34.600 32.500 0.102 0.000 1.125 211 K HN 0.362 nan 8.250 nan 0.000 0.430 212 K N 1.742 122.170 120.400 0.046 0.000 2.098 212 K HA 0.220 4.540 4.320 0.000 0.000 0.261 212 K C -0.797 175.847 176.600 0.074 0.000 0.987 212 K CA -0.296 55.996 56.287 0.007 0.000 0.916 212 K CB 0.679 33.167 32.500 -0.020 0.000 1.039 212 K HN 0.790 nan 8.250 nan 0.000 0.455 213 H N -0.187 118.919 119.070 0.060 0.000 2.961 213 H HA 0.590 5.146 4.556 0.000 0.000 0.371 213 H C -1.155 174.223 175.328 0.082 0.000 1.190 213 H CA -0.873 55.232 56.048 0.094 0.000 1.138 213 H CB 1.290 31.194 29.762 0.236 0.000 1.816 213 H HN 0.668 nan 8.280 nan 0.000 0.551 214 A N 1.637 124.559 122.820 0.170 0.000 2.310 214 A HA 0.238 4.558 4.320 0.000 0.000 0.260 214 A C 0.052 177.784 177.584 0.247 0.000 1.112 214 A CA -0.602 51.513 52.037 0.129 0.000 0.804 214 A CB -0.068 19.030 19.000 0.164 0.000 1.081 214 A HN 0.858 nan 8.150 nan 0.000 0.499 215 E N -0.566 119.698 120.200 0.107 0.000 2.360 215 E HA 0.400 4.750 4.350 0.000 0.000 0.269 215 E C -1.218 175.244 176.600 -0.231 0.000 1.022 215 E CA 0.546 56.890 56.400 -0.093 0.000 0.887 215 E CB 0.541 30.091 29.700 -0.250 0.000 0.990 215 E HN 0.539 nan 8.360 nan 0.000 0.426 216 Y N -1.258 118.824 120.300 -0.362 0.000 2.609 216 Y HA 0.564 5.114 4.550 0.000 0.000 0.336 216 Y C -1.209 174.627 175.900 -0.107 0.000 1.129 216 Y CA -1.024 56.891 58.100 -0.308 0.000 1.040 216 Y CB 1.431 39.800 38.460 -0.151 0.000 1.310 216 Y HN 0.203 nan 8.280 nan 0.000 0.460 217 T N 3.920 118.557 114.554 0.138 0.000 2.971 217 T HA 0.525 4.875 4.350 0.000 0.000 0.304 217 T C -1.169 173.755 174.700 0.374 0.000 1.038 217 T CA -0.611 61.617 62.100 0.213 0.000 1.007 217 T CB 1.317 70.380 68.868 0.325 0.000 1.055 217 T HN 0.696 nan 8.240 nan 0.000 0.451 218 L N 3.182 124.601 121.223 0.327 0.000 2.280 218 L HA 0.529 4.869 4.340 0.000 0.000 0.287 218 L C 0.145 177.176 176.870 0.269 0.000 1.023 218 L CA -0.601 54.425 54.840 0.310 0.000 0.819 218 L CB 1.219 43.440 42.059 0.271 0.000 1.212 218 L HN 0.614 nan 8.230 nan 0.000 0.420 219 E N 2.975 123.351 120.200 0.294 0.000 2.227 219 E HA 0.429 4.779 4.350 0.000 0.000 0.268 219 E C -0.852 175.872 176.600 0.206 0.000 0.907 219 E CA -0.978 55.582 56.400 0.266 0.000 0.786 219 E CB 2.732 32.648 29.700 0.361 0.000 1.191 219 E HN 0.357 nan 8.360 nan 0.000 0.411 220 R N 1.460 122.059 120.500 0.164 0.000 2.221 220 R HA 0.570 4.910 4.340 0.000 0.000 0.327 220 R C -0.524 175.849 176.300 0.122 0.000 1.033 220 R CA 0.012 56.182 56.100 0.115 0.000 0.887 220 R CB 0.486 30.838 30.300 0.086 0.000 1.057 220 R HN 0.704 nan 8.270 nan 0.000 0.455 221 G N 2.067 110.916 108.800 0.081 0.000 2.349 221 G HA2 0.058 4.018 3.960 0.000 0.000 0.294 221 G HA3 0.058 4.018 3.960 0.000 0.000 0.294 221 G C -2.054 172.812 174.900 -0.057 0.000 1.380 221 G CA -0.619 44.529 45.100 0.080 0.000 0.811 221 G HN 0.511 nan 8.290 nan 0.000 0.519 222 D N 0.144 120.507 120.400 -0.062 0.000 2.381 222 D HA 0.391 5.032 4.640 0.000 0.000 0.235 222 D C 0.976 177.131 176.300 -0.242 0.000 1.068 222 D CA -0.825 53.034 54.000 -0.235 0.000 0.832 222 D CB 1.152 41.858 40.800 -0.156 0.000 1.101 222 D HN 0.238 nan 8.370 nan 0.000 0.515 223 F N 2.868 122.596 119.950 -0.369 0.000 2.816 223 F HA 0.200 4.727 4.527 0.000 0.000 0.302 223 F C 0.948 176.657 175.800 -0.151 0.000 1.178 223 F CA -0.177 57.521 58.000 -0.504 0.000 1.421 223 F CB -0.555 38.072 39.000 -0.622 0.000 1.114 223 F HN 0.264 nan 8.300 nan 0.000 0.573 224 L N 0.101 121.358 121.223 0.057 0.000 2.554 224 L HA 0.144 4.484 4.340 0.000 0.000 0.225 224 L C 1.563 178.483 176.870 0.082 0.000 1.104 224 L CA 0.106 54.998 54.840 0.086 0.000 0.866 224 L CB -0.382 41.652 42.059 -0.042 0.000 1.047 224 L HN 0.289 nan 8.230 nan 0.000 0.468 225 S N -0.504 115.263 115.700 0.112 0.000 2.572 225 S HA -0.045 4.425 4.470 0.000 0.000 0.267 225 S C 1.230 175.905 174.600 0.125 0.000 1.361 225 S CA -0.398 57.873 58.200 0.118 0.000 1.009 225 S CB 0.887 64.185 63.200 0.163 0.000 0.888 225 S HN 0.124 nan 8.310 nan 0.000 0.553 226 E N 1.024 121.263 120.200 0.065 0.000 2.058 226 E HA -0.195 4.155 4.350 0.000 0.000 0.194 226 E C 1.941 178.550 176.600 0.014 0.000 0.997 226 E CA 1.615 58.033 56.400 0.031 0.000 0.801 226 E CB -0.582 29.121 29.700 0.006 0.000 0.746 226 E HN 0.929 nan 8.360 nan 0.000 0.450 227 E N -0.387 119.812 120.200 -0.001 0.000 2.097 227 E HA -0.204 4.146 4.350 0.000 0.000 0.196 227 E C 1.770 178.247 176.600 -0.205 0.000 1.000 227 E CA 1.177 57.506 56.400 -0.118 0.000 0.804 227 E CB -0.187 29.418 29.700 -0.158 0.000 0.740 227 E HN 0.308 nan 8.360 nan 0.000 0.454 228 W N 0.867 122.157 121.300 -0.016 0.000 2.595 228 W HA 0.018 4.678 4.660 0.000 0.000 0.257 228 W C 2.424 178.926 176.519 -0.030 0.000 1.267 228 W CA 0.515 57.852 57.345 -0.012 0.000 1.300 228 W CB 0.123 29.610 29.460 0.045 0.000 1.120 228 W HN 0.063 nan 8.180 nan 0.000 0.618 229 R N -0.023 120.547 120.500 0.116 0.000 2.083 229 R HA -0.181 4.159 4.340 0.000 0.000 0.237 229 R C 1.917 178.220 176.300 0.005 0.000 1.137 229 R CA 1.402 57.529 56.100 0.046 0.000 0.951 229 R CB -0.653 29.651 30.300 0.006 0.000 0.851 229 R HN 0.127 nan 8.270 nan 0.000 0.434 230 E N 1.061 121.234 120.200 -0.045 0.000 2.076 230 E HA -0.093 4.257 4.350 0.000 0.000 0.190 230 E C 2.057 178.594 176.600 -0.105 0.000 0.979 230 E CA 0.915 57.270 56.400 -0.075 0.000 0.807 230 E CB 0.100 29.742 29.700 -0.098 0.000 0.761 230 E HN 0.267 nan 8.360 nan 0.000 0.454 231 R N 0.236 120.619 120.500 -0.195 0.000 2.083 231 R HA -0.086 4.254 4.340 0.000 0.000 0.237 231 R C 2.604 178.869 176.300 -0.060 0.000 1.137 231 R CA 1.391 57.320 56.100 -0.285 0.000 0.951 231 R CB -0.412 29.424 30.300 -0.774 0.000 0.851 231 R HN 0.219 nan 8.270 nan 0.000 0.434 232 I N 0.763 121.395 120.570 0.102 0.000 2.226 232 I HA -0.273 3.897 4.170 0.000 0.000 0.245 232 I C 2.612 178.770 176.117 0.069 0.000 1.100 232 I CA 1.204 62.596 61.300 0.153 0.000 1.374 232 I CB -0.444 37.662 38.000 0.176 0.000 1.057 232 I HN 0.226 nan 8.210 nan 0.000 0.413 233 A N 0.715 123.552 122.820 0.027 0.000 1.978 233 A HA -0.203 4.117 4.320 0.000 0.000 0.220 233 A C 1.894 179.477 177.584 -0.003 0.000 1.170 233 A CA 1.789 53.831 52.037 0.008 0.000 0.636 233 A CB -0.524 18.468 19.000 -0.013 0.000 0.810 233 A HN 0.441 nan 8.150 nan 0.000 0.448 234 N N -0.296 118.393 118.700 -0.019 0.000 2.398 234 N HA 0.011 4.751 4.740 0.000 0.000 0.188 234 N C -0.315 175.195 175.510 0.000 0.000 1.122 234 N CA 0.389 53.427 53.050 -0.020 0.000 0.866 234 N CB 0.061 38.520 38.487 -0.047 0.000 0.970 234 N HN 0.308 nan 8.380 nan 0.000 0.462 235 T N 0.200 114.762 114.554 0.014 0.000 2.832 235 T HA 0.113 4.463 4.350 0.000 0.000 0.296 235 T C 1.450 176.159 174.700 0.016 0.000 0.968 235 T CA -0.332 61.787 62.100 0.033 0.000 1.107 235 T CB 1.384 70.281 68.868 0.049 0.000 0.916 235 T HN 0.166 nan 8.240 nan 0.000 0.517 236 S N 1.940 117.658 115.700 0.030 0.000 2.486 236 S HA 0.163 4.633 4.470 0.000 0.000 0.220 236 S C 0.492 175.100 174.600 0.013 0.000 1.011 236 S CA -0.222 57.990 58.200 0.020 0.000 0.921 236 S CB 0.253 63.475 63.200 0.037 0.000 0.785 236 S HN 0.422 nan 8.310 nan 0.000 0.517 237 V N 2.167 122.092 119.914 0.018 0.000 2.524 237 V HA 0.507 4.627 4.120 0.000 0.000 0.297 237 V C -0.923 175.087 176.094 -0.140 0.000 1.035 237 V CA -0.652 61.655 62.300 0.011 0.000 0.867 237 V CB 1.564 33.486 31.823 0.166 0.000 1.004 237 V HN 0.378 nan 8.190 nan 0.000 0.426 238 I N 5.051 125.519 120.570 -0.169 0.000 2.406 238 I HA 0.489 4.659 4.170 0.000 0.000 0.290 238 I C -1.037 174.988 176.117 -0.153 0.000 0.999 238 I CA -0.534 60.616 61.300 -0.250 0.000 1.124 238 I CB 1.955 39.802 38.000 -0.255 0.000 1.289 238 I HN 0.573 nan 8.210 nan 0.000 0.441 239 F N 8.005 127.758 119.950 -0.327 0.000 2.458 239 F HA 0.709 5.236 4.527 0.000 0.000 0.336 239 F C -1.050 174.735 175.800 -0.025 0.000 1.114 239 F CA -0.670 57.284 58.000 -0.077 0.000 0.987 239 F CB 1.449 40.479 39.000 0.051 0.000 1.130 239 F HN 0.112 nan 8.300 nan 0.000 0.458 240 V N 6.992 126.469 119.914 -0.730 0.000 2.653 240 V HA 0.317 4.437 4.120 0.000 0.000 0.298 240 V C -1.498 174.251 176.094 -0.576 0.000 1.097 240 V CA -0.642 61.395 62.300 -0.438 0.000 0.908 240 V CB 1.505 33.271 31.823 -0.096 0.000 1.024 240 V HN 0.813 nan 8.190 nan 0.000 0.435 241 N N 5.502 123.912 118.700 -0.484 0.000 2.868 241 N HA 0.182 4.922 4.740 0.000 0.000 0.252 241 N C 0.616 175.730 175.510 -0.660 0.000 1.130 241 N CA -0.117 52.711 53.050 -0.371 0.000 1.026 241 N CB 0.403 38.853 38.487 -0.063 0.000 1.335 241 N HN 0.841 nan 8.380 nan 0.000 0.516 242 N N 2.343 120.584 118.700 -0.765 0.000 2.313 242 N HA -0.072 4.668 4.740 0.000 0.000 0.207 242 N C 1.187 176.353 175.510 -0.572 0.000 1.141 242 N CA -0.369 51.969 53.050 -1.187 0.000 0.830 242 N CB -0.546 37.573 38.487 -0.612 0.000 1.008 242 N HN 0.313 nan 8.380 nan 0.000 0.481 243 F N 1.940 121.624 119.950 -0.444 0.000 2.115 243 F HA -0.169 4.358 4.527 0.000 0.000 0.300 243 F C 1.979 177.722 175.800 -0.095 0.000 1.092 243 F CA 1.988 59.857 58.000 -0.219 0.000 1.245 243 F CB -0.062 38.863 39.000 -0.127 0.000 0.995 243 F HN 0.247 nan 8.300 nan 0.000 0.481 244 A N -1.580 121.252 122.820 0.020 0.000 2.387 244 A HA 0.165 4.485 4.320 0.000 0.000 0.234 244 A C 1.513 179.230 177.584 0.220 0.000 1.253 244 A CA -0.290 51.800 52.037 0.088 0.000 0.894 244 A CB -1.002 18.086 19.000 0.147 0.000 0.963 244 A HN 0.314 nan 8.150 nan 0.000 0.508 245 F N 0.881 120.829 119.950 -0.004 0.000 2.102 245 F HA 0.220 4.747 4.527 0.000 0.000 0.298 245 F C 1.701 177.512 175.800 0.018 0.000 1.105 245 F CA 0.975 58.995 58.000 0.033 0.000 1.239 245 F CB -0.984 38.062 39.000 0.076 0.000 0.991 245 F HN 0.441 nan 8.300 nan 0.000 0.474 246 G N -0.993 107.912 108.800 0.176 0.000 2.619 246 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 246 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 246 G C -2.215 172.735 174.900 0.082 0.000 1.256 246 G CA -0.571 44.581 45.100 0.086 0.000 0.826 246 G HN -0.031 nan 8.290 nan 0.000 0.619 247 P HA -0.028 nan 4.420 nan 0.000 0.217 247 P C 1.599 178.953 177.300 0.090 0.000 1.150 247 P CA 1.652 64.784 63.100 0.053 0.000 0.832 247 P CB 0.240 31.950 31.700 0.017 0.000 0.787 248 E N -0.030 120.209 120.200 0.064 0.000 2.017 248 E HA -0.148 4.203 4.350 0.000 0.000 0.193 248 E C 1.845 178.508 176.600 0.106 0.000 0.997 248 E CA 1.505 57.946 56.400 0.067 0.000 0.804 248 E CB -1.291 28.425 29.700 0.028 0.000 0.757 248 E HN -0.083 nan 8.360 nan 0.000 0.448 249 V N 1.459 121.424 119.914 0.085 0.000 2.407 249 V HA -0.215 3.905 4.120 0.000 0.000 0.248 249 V C 1.859 178.047 176.094 0.157 0.000 1.055 249 V CA 2.095 64.442 62.300 0.078 0.000 1.049 249 V CB -0.631 31.191 31.823 -0.002 0.000 0.662 249 V HN 0.282 nan 8.190 nan 0.000 0.455 250 D N -0.854 119.684 120.400 0.230 0.000 2.144 250 D HA -0.180 4.460 4.640 0.000 0.000 0.200 250 D C 2.039 178.463 176.300 0.207 0.000 0.978 250 D CA 1.681 55.880 54.000 0.333 0.000 0.833 250 D CB -0.248 40.711 40.800 0.265 0.000 0.961 250 D HN 0.658 nan 8.370 nan 0.000 0.470 251 H N 1.021 120.134 119.070 0.072 0.000 2.353 251 H HA -0.053 4.503 4.556 0.000 0.000 0.300 251 H C 1.933 177.227 175.328 -0.057 0.000 1.090 251 H CA 1.850 57.906 56.048 0.014 0.000 1.327 251 H CB 0.073 29.839 29.762 0.007 0.000 1.383 251 H HN 0.117 nan 8.280 nan 0.000 0.508 252 Q N -0.179 119.571 119.800 -0.083 0.000 2.119 252 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 252 Q C 2.506 178.310 176.000 -0.325 0.000 0.972 252 Q CA 1.335 57.034 55.803 -0.174 0.000 0.847 252 Q CB 0.057 28.773 28.738 -0.038 0.000 0.903 252 Q HN 0.493 nan 8.270 nan 0.000 0.433 253 L N 0.646 121.648 121.223 -0.369 0.000 2.056 253 L HA -0.197 4.143 4.340 0.000 0.000 0.207 253 L C 2.236 178.332 176.870 -1.289 0.000 1.078 253 L CA 1.219 55.544 54.840 -0.858 0.000 0.749 253 L CB -0.265 41.352 42.059 -0.737 0.000 0.901 253 L HN 0.162 nan 8.230 nan 0.000 0.433 254 K N 0.058 120.011 120.400 -0.745 0.000 2.063 254 K HA -0.219 4.101 4.320 0.000 0.000 0.208 254 K C 1.930 178.264 176.600 -0.443 0.000 1.048 254 K CA 1.485 57.466 56.287 -0.511 0.000 0.928 254 K CB -0.174 32.182 32.500 -0.241 0.000 0.713 254 K HN 0.329 nan 8.250 nan 0.000 0.442 255 E N 0.402 120.328 120.200 -0.456 0.000 2.209 255 E HA -0.177 4.173 4.350 0.000 0.000 0.196 255 E C 1.976 178.410 176.600 -0.277 0.000 0.993 255 E CA 1.031 57.232 56.400 -0.331 0.000 0.819 255 E CB 0.102 29.613 29.700 -0.315 0.000 0.745 255 E HN 0.238 nan 8.360 nan 0.000 0.477 256 R N -0.755 119.506 120.500 -0.399 0.000 2.156 256 R HA 0.028 4.368 4.340 0.000 0.000 0.207 256 R C 1.687 177.870 176.300 -0.195 0.000 1.040 256 R CA 0.388 56.309 56.100 -0.300 0.000 1.013 256 R CB 0.086 30.189 30.300 -0.327 0.000 0.931 256 R HN 0.102 nan 8.270 nan 0.000 0.465 257 F N 0.915 120.723 119.950 -0.236 0.000 2.502 257 F HA 0.088 4.615 4.527 0.000 0.000 0.298 257 F C 2.291 177.988 175.800 -0.171 0.000 1.111 257 F CA 0.207 58.064 58.000 -0.238 0.000 1.445 257 F CB -0.780 38.003 39.000 -0.361 0.000 1.081 257 F HN 0.017 nan 8.300 nan 0.000 0.558 258 A N 0.045 122.860 122.820 -0.008 0.000 2.076 258 A HA -0.170 4.150 4.320 0.000 0.000 0.220 258 A C 1.769 179.343 177.584 -0.017 0.000 1.160 258 A CA 1.502 53.523 52.037 -0.026 0.000 0.653 258 A CB -0.636 18.327 19.000 -0.061 0.000 0.801 258 A HN 0.297 nan 8.150 nan 0.000 0.455 259 N N -0.619 118.073 118.700 -0.014 0.000 2.276 259 N HA 0.208 4.948 4.740 0.000 0.000 0.212 259 N C -0.070 175.440 175.510 -0.001 0.000 1.127 259 N CA 0.138 53.181 53.050 -0.012 0.000 0.834 259 N CB 0.072 38.547 38.487 -0.021 0.000 1.014 259 N HN 0.537 nan 8.380 nan 0.000 0.491 260 M N 0.553 120.158 119.600 0.009 0.000 2.247 260 M HA 0.180 4.661 4.480 0.000 0.000 0.326 260 M C 0.630 176.927 176.300 -0.005 0.000 1.134 260 M CA -0.073 55.229 55.300 0.003 0.000 1.136 260 M CB 1.200 33.797 32.600 -0.005 0.000 1.454 260 M HN -0.218 nan 8.290 nan 0.000 0.467 261 K N 0.800 121.196 120.400 -0.006 0.000 2.120 261 K HA 0.195 4.515 4.320 0.000 0.000 0.245 261 K C -0.194 176.405 176.600 -0.003 0.000 1.024 261 K CA -0.798 55.487 56.287 -0.003 0.000 0.906 261 K CB 0.397 32.897 32.500 -0.001 0.000 1.051 261 K HN 0.435 nan 8.250 nan 0.000 0.491 262 E N 0.220 120.421 120.200 0.002 0.000 2.437 262 E HA -0.056 4.294 4.350 0.000 0.000 0.263 262 E C 1.071 177.675 176.600 0.007 0.000 1.030 262 E CA 1.103 57.507 56.400 0.006 0.000 0.934 262 E CB 0.565 30.271 29.700 0.010 0.000 0.943 262 E HN 0.855 nan 8.360 nan 0.000 0.444 263 G N 2.160 110.965 108.800 0.009 0.000 2.220 263 G HA2 -0.304 3.656 3.960 0.000 0.000 0.269 263 G HA3 -0.304 3.656 3.960 0.000 0.000 0.269 263 G C 0.749 175.653 174.900 0.007 0.000 0.977 263 G CA 0.494 45.601 45.100 0.012 0.000 0.634 263 G HN 0.774 nan 8.290 nan 0.000 0.539 264 G N -0.237 108.560 108.800 -0.005 0.000 2.432 264 G HA2 0.484 4.444 3.960 0.000 0.000 0.239 264 G HA3 0.484 4.444 3.960 0.000 0.000 0.239 264 G C 0.154 175.035 174.900 -0.032 0.000 1.291 264 G CA 0.032 45.120 45.100 -0.020 0.000 0.863 264 G HN 0.639 nan 8.290 nan 0.000 0.560 265 R N 0.374 120.853 120.500 -0.036 0.000 2.807 265 R HA 0.621 4.961 4.340 0.000 0.000 0.276 265 R C -0.717 175.532 176.300 -0.086 0.000 0.979 265 R CA -0.751 55.333 56.100 -0.028 0.000 0.928 265 R CB 2.310 32.626 30.300 0.027 0.000 1.191 265 R HN 0.438 nan 8.270 nan 0.000 0.471 266 I N 1.716 122.248 120.570 -0.063 0.000 2.499 266 I HA 0.339 4.509 4.170 0.000 0.000 0.288 266 I C -0.907 175.306 176.117 0.159 0.000 1.048 266 I CA -1.057 60.168 61.300 -0.126 0.000 1.062 266 I CB 2.317 40.001 38.000 -0.527 0.000 1.238 266 I HN 0.185 nan 8.210 nan 0.000 0.426 267 V N 4.954 124.952 119.914 0.140 0.000 2.384 267 V HA 0.652 4.772 4.120 0.000 0.000 0.287 267 V C -0.041 176.127 176.094 0.123 0.000 1.020 267 V CA -0.262 62.181 62.300 0.238 0.000 0.850 267 V CB 1.624 33.653 31.823 0.344 0.000 0.987 267 V HN 0.911 nan 8.190 nan 0.000 0.436 268 S N 2.160 117.988 115.700 0.213 0.000 2.618 268 S HA 0.455 4.925 4.470 0.000 0.000 0.277 268 S C 0.662 175.164 174.600 -0.163 0.000 1.138 268 S CA 0.050 58.245 58.200 -0.008 0.000 0.844 268 S CB 1.890 65.123 63.200 0.056 0.000 1.127 268 S HN 0.801 nan 8.310 nan 0.000 0.474 269 S N -0.204 115.202 115.700 -0.491 0.000 2.470 269 S HA 0.201 4.671 4.470 0.000 0.000 0.225 269 S C 0.447 174.942 174.600 -0.174 0.000 1.006 269 S CA 0.147 57.906 58.200 -0.736 0.000 0.934 269 S CB -0.422 62.364 63.200 -0.690 0.000 0.778 269 S HN 0.781 nan 8.310 nan 0.000 0.517 270 K N 2.699 122.951 120.400 -0.247 0.000 2.463 270 K HA 0.404 4.724 4.320 0.000 0.000 0.255 270 K C -3.150 173.107 176.600 -0.571 0.000 0.942 270 K CA -2.570 53.505 56.287 -0.353 0.000 0.814 270 K CB 1.812 34.066 32.500 -0.410 0.000 1.122 270 K HN -0.012 nan 8.250 nan 0.000 0.425 271 P HA -0.046 nan 4.420 nan 0.000 0.266 271 P C -0.222 176.864 177.300 -0.355 0.000 1.195 271 P CA 0.100 62.908 63.100 -0.488 0.000 0.768 271 P CB 0.328 31.552 31.700 -0.793 0.000 0.838 272 F N 1.545 121.560 119.950 0.108 0.000 2.776 272 F HA 0.329 4.856 4.527 0.000 0.000 0.300 272 F C 1.421 177.202 175.800 -0.031 0.000 1.116 272 F CA 0.588 58.562 58.000 -0.042 0.000 1.375 272 F CB 0.248 39.148 39.000 -0.167 0.000 1.109 272 F HN 0.355 nan 8.300 nan 0.000 0.585 273 A N -0.687 122.212 122.820 0.132 0.000 2.574 273 A HA 0.652 4.973 4.320 0.000 0.000 0.297 273 A C -2.705 174.889 177.584 0.016 0.000 1.062 273 A CA -1.575 50.477 52.037 0.024 0.000 0.686 273 A CB 0.470 19.432 19.000 -0.064 0.000 1.285 273 A HN -0.172 nan 8.150 nan 0.000 0.403 274 P HA 0.194 nan 4.420 nan 0.000 0.268 274 P C 0.675 178.033 177.300 0.097 0.000 1.208 274 P CA -0.139 63.014 63.100 0.088 0.000 0.777 274 P CB 0.496 32.308 31.700 0.187 0.000 0.875 275 L N 1.458 122.716 121.223 0.059 0.000 2.240 275 L HA -0.041 4.299 4.340 0.000 0.000 0.211 275 L C 1.610 178.537 176.870 0.095 0.000 1.106 275 L CA 0.956 55.837 54.840 0.069 0.000 0.793 275 L CB -0.485 41.611 42.059 0.062 0.000 0.927 275 L HN 0.501 nan 8.230 nan 0.000 0.446 276 N N -0.489 118.267 118.700 0.093 0.000 2.295 276 N HA -0.081 4.659 4.740 0.000 0.000 0.221 276 N C 0.196 175.758 175.510 0.088 0.000 1.129 276 N CA -0.430 52.664 53.050 0.073 0.000 0.836 276 N CB -0.175 38.333 38.487 0.034 0.000 1.040 276 N HN 0.044 nan 8.380 nan 0.000 0.494 277 F N 2.672 122.622 119.950 0.001 0.000 2.593 277 F HA -0.001 4.526 4.527 0.000 0.000 0.393 277 F C 0.791 176.585 175.800 -0.010 0.000 1.037 277 F CA 0.011 58.009 58.000 -0.004 0.000 1.195 277 F CB 0.448 39.451 39.000 0.004 0.000 1.034 277 F HN 0.045 nan 8.300 nan 0.000 0.552 278 R N 8.314 128.457 120.500 -0.594 0.000 2.337 278 R HA 0.368 4.708 4.340 0.000 0.000 0.319 278 R C -0.719 175.168 176.300 -0.689 0.000 0.954 278 R CA -0.864 54.987 56.100 -0.415 0.000 0.840 278 R CB 0.802 30.956 30.300 -0.243 0.000 1.164 278 R HN 0.843 nan 8.270 nan 0.000 0.472 279 I N 5.286 125.573 120.570 -0.471 0.000 2.598 279 I HA 0.004 4.174 4.170 0.000 0.000 0.284 279 I C -0.736 175.088 176.117 -0.488 0.000 1.140 279 I CA 0.272 61.294 61.300 -0.463 0.000 1.420 279 I CB 0.147 38.002 38.000 -0.242 0.000 1.387 279 I HN 0.828 nan 8.210 nan 0.000 0.553 280 N N 2.762 121.169 118.700 -0.489 0.000 3.278 280 N HA 0.280 5.020 4.740 0.000 0.000 0.307 280 N C 0.236 175.594 175.510 -0.254 0.000 1.551 280 N CA -0.189 52.683 53.050 -0.298 0.000 0.794 280 N CB 0.632 39.018 38.487 -0.168 0.000 1.770 280 N HN 0.366 nan 8.380 nan 0.000 0.612 281 S N -1.119 114.554 115.700 -0.045 0.000 2.474 281 S HA -0.019 4.451 4.470 0.000 0.000 0.235 281 S C 1.194 175.784 174.600 -0.016 0.000 0.997 281 S CA 0.523 58.730 58.200 0.011 0.000 0.949 281 S CB -0.402 62.825 63.200 0.044 0.000 0.766 281 S HN 0.564 nan 8.310 nan 0.000 0.517 282 R N 1.591 122.065 120.500 -0.043 0.000 2.265 282 R HA 0.200 4.540 4.340 0.000 0.000 0.194 282 R C 0.367 176.661 176.300 -0.010 0.000 0.931 282 R CA 0.727 56.815 56.100 -0.021 0.000 1.032 282 R CB -0.075 30.210 30.300 -0.025 0.000 0.980 282 R HN 0.658 nan 8.270 nan 0.000 0.497 283 N N -0.112 118.568 118.700 -0.034 0.000 2.401 283 N HA 0.065 4.806 4.740 0.000 0.000 0.264 283 N C 0.763 176.327 175.510 0.089 0.000 1.238 283 N CA -0.109 52.970 53.050 0.049 0.000 0.889 283 N CB -0.045 38.486 38.487 0.075 0.000 1.196 283 N HN 0.060 nan 8.380 nan 0.000 0.511 284 L N -0.900 120.342 121.223 0.033 0.000 2.131 284 L HA -0.083 4.258 4.340 0.000 0.000 0.210 284 L C 2.104 179.035 176.870 0.102 0.000 1.092 284 L CA 1.231 56.108 54.840 0.062 0.000 0.759 284 L CB -0.276 41.842 42.059 0.098 0.000 0.903 284 L HN 0.379 nan 8.230 nan 0.000 0.435 285 S N -1.227 114.527 115.700 0.090 0.000 2.527 285 S HA -0.048 4.422 4.470 0.000 0.000 0.222 285 S C 0.433 175.071 174.600 0.062 0.000 0.985 285 S CA -0.160 58.085 58.200 0.074 0.000 0.921 285 S CB -0.331 62.910 63.200 0.068 0.000 0.772 285 S HN 0.273 nan 8.310 nan 0.000 0.529 286 D N 1.234 121.687 120.400 0.089 0.000 2.424 286 D HA 0.104 4.744 4.640 0.000 0.000 0.244 286 D C 1.024 177.274 176.300 -0.083 0.000 1.134 286 D CA -0.040 53.986 54.000 0.044 0.000 0.881 286 D CB 0.633 41.532 40.800 0.165 0.000 1.191 286 D HN 0.097 nan 8.370 nan 0.000 0.445 287 I N 2.162 122.662 120.570 -0.116 0.000 2.423 287 I HA -0.122 4.048 4.170 0.000 0.000 0.254 287 I C 2.085 178.038 176.117 -0.273 0.000 1.151 287 I CA 1.411 62.627 61.300 -0.140 0.000 1.421 287 I CB -0.360 37.587 38.000 -0.088 0.000 1.079 287 I HN 0.547 nan 8.210 nan 0.000 0.431 288 G N -0.993 107.443 108.800 -0.606 0.000 2.535 288 G HA2 -0.254 3.707 3.960 0.000 0.000 0.218 288 G HA3 -0.254 3.707 3.960 0.000 0.000 0.218 288 G C 1.541 175.970 174.900 -0.784 0.000 1.122 288 G CA 1.145 45.586 45.100 -1.099 0.000 0.769 288 G HN 0.527 nan 8.290 nan 0.000 0.549 289 T N -0.879 113.464 114.554 -0.351 0.000 3.055 289 T HA 0.065 4.415 4.350 0.000 0.000 0.265 289 T C 1.969 176.682 174.700 0.022 0.000 1.111 289 T CA 0.909 63.019 62.100 0.016 0.000 1.118 289 T CB -0.188 68.738 68.868 0.098 0.000 0.909 289 T HN 0.582 nan 8.240 nan 0.000 0.501 290 I N -1.061 119.487 120.570 -0.035 0.000 3.936 290 I HA 0.523 4.693 4.170 0.000 0.000 0.330 290 I C -0.239 175.873 176.117 -0.009 0.000 1.509 290 I CA -1.099 60.201 61.300 -0.001 0.000 1.126 290 I CB -0.030 37.969 38.000 -0.002 0.000 1.115 290 I HN 0.223 nan 8.210 nan 0.000 0.424 291 M N -0.212 119.374 119.600 -0.023 0.000 2.413 291 M HA 0.557 5.037 4.480 0.000 0.000 0.287 291 M C -1.281 175.033 176.300 0.024 0.000 1.186 291 M CA -0.677 54.627 55.300 0.005 0.000 0.927 291 M CB 2.064 34.671 32.600 0.012 0.000 1.715 291 M HN -0.051 nan 8.290 nan 0.000 0.478 292 R N 1.579 122.104 120.500 0.043 0.000 2.357 292 R HA 0.759 5.099 4.340 0.000 0.000 0.296 292 R C -1.243 175.078 176.300 0.037 0.000 1.052 292 R CA -0.519 55.608 56.100 0.045 0.000 0.988 292 R CB 1.712 32.036 30.300 0.040 0.000 1.025 292 R HN 0.651 nan 8.270 nan 0.000 0.469 293 V N 4.393 124.319 119.914 0.020 0.000 2.604 293 V HA 0.519 4.639 4.120 0.000 0.000 0.305 293 V C -0.350 175.736 176.094 -0.013 0.000 1.043 293 V CA -0.760 61.511 62.300 -0.048 0.000 0.888 293 V CB 1.773 33.570 31.823 -0.043 0.000 0.995 293 V HN 0.613 nan 8.190 nan 0.000 0.429 294 V N 1.007 120.905 119.914 -0.026 0.000 3.049 294 V HA 0.697 4.817 4.120 0.000 0.000 0.309 294 V C -0.775 175.334 176.094 0.025 0.000 1.148 294 V CA -0.738 61.571 62.300 0.016 0.000 0.990 294 V CB 2.093 33.916 31.823 -0.000 0.000 1.039 294 V HN 0.923 nan 8.190 nan 0.000 0.430 295 E N 2.483 122.683 120.200 0.000 0.000 2.200 295 E HA 0.531 4.881 4.350 0.000 0.000 0.283 295 E C -0.760 175.741 176.600 -0.165 0.000 1.015 295 E CA -0.713 55.578 56.400 -0.183 0.000 0.819 295 E CB 1.405 31.019 29.700 -0.144 0.000 1.081 295 E HN 0.757 nan 8.360 nan 0.000 0.397 296 L N 2.649 123.747 121.223 -0.209 0.000 2.439 296 L HA 0.115 4.455 4.340 0.000 0.000 0.269 296 L C 0.594 177.401 176.870 -0.105 0.000 1.179 296 L CA -0.265 54.510 54.840 -0.109 0.000 0.828 296 L CB 1.011 43.030 42.059 -0.067 0.000 1.106 296 L HN 0.530 nan 8.230 nan 0.000 0.467 297 S N 2.972 118.632 115.700 -0.066 0.000 2.549 297 S HA 0.123 4.593 4.470 0.000 0.000 0.286 297 S C -2.011 172.555 174.600 -0.056 0.000 1.314 297 S CA -0.809 57.358 58.200 -0.055 0.000 1.062 297 S CB 0.334 63.511 63.200 -0.038 0.000 0.865 297 S HN 0.415 nan 8.310 nan 0.000 0.498 298 P HA 0.204 nan 4.420 nan 0.000 0.275 298 P C -0.912 176.368 177.300 -0.035 0.000 1.228 298 P CA -0.438 62.636 63.100 -0.044 0.000 0.786 298 P CB 0.464 32.138 31.700 -0.044 0.000 0.927 299 L N 1.954 123.158 121.223 -0.031 0.000 2.319 299 L HA 0.250 4.590 4.340 0.000 0.000 0.280 299 L C 1.117 177.974 176.870 -0.021 0.000 1.099 299 L CA -0.848 53.976 54.840 -0.027 0.000 0.828 299 L CB -0.045 41.997 42.059 -0.027 0.000 1.150 299 L HN 0.364 nan 8.230 nan 0.000 0.442 300 K N 3.027 123.416 120.400 -0.018 0.000 2.569 300 K HA 0.090 4.410 4.320 0.000 0.000 0.280 300 K C 0.581 177.173 176.600 -0.013 0.000 0.984 300 K CA 1.099 57.377 56.287 -0.015 0.000 1.064 300 K CB 0.082 32.575 32.500 -0.012 0.000 0.866 300 K HN 0.779 nan 8.250 nan 0.000 0.492 301 G N 2.723 111.515 108.800 -0.014 0.000 2.402 301 G HA2 -0.162 3.798 3.960 0.000 0.000 0.241 301 G HA3 -0.162 3.798 3.960 0.000 0.000 0.241 301 G C -0.333 174.560 174.900 -0.013 0.000 0.871 301 G CA 0.463 45.556 45.100 -0.013 0.000 1.232 301 G HN 0.871 nan 8.290 nan 0.000 0.369 302 S N 0.913 116.603 115.700 -0.017 0.000 2.441 302 S HA 0.418 4.888 4.470 0.000 0.000 0.187 302 S C -0.338 174.247 174.600 -0.025 0.000 0.917 302 S CA -0.079 58.111 58.200 -0.016 0.000 1.078 302 S CB 0.724 63.914 63.200 -0.016 0.000 1.379 302 S HN 1.325 nan 8.310 nan 0.000 0.399 303 V N 4.852 124.753 119.914 -0.022 0.000 2.370 303 V HA 0.610 4.730 4.120 0.000 0.000 0.279 303 V C 0.854 176.926 176.094 -0.037 0.000 1.029 303 V CA -0.415 61.864 62.300 -0.035 0.000 0.870 303 V CB 1.238 33.048 31.823 -0.022 0.000 0.984 303 V HN 0.903 nan 8.190 nan 0.000 0.451 304 S N 5.521 121.165 115.700 -0.093 0.000 2.655 304 S HA 0.219 4.689 4.470 0.000 0.000 0.265 304 S C 1.210 175.736 174.600 -0.123 0.000 1.240 304 S CA -0.476 57.650 58.200 -0.124 0.000 0.986 304 S CB 0.709 63.737 63.200 -0.286 0.000 0.985 304 S HN 0.874 nan 8.310 nan 0.000 0.562 305 W N 0.086 121.353 121.300 -0.055 0.000 2.341 305 W HA -0.107 4.553 4.660 -0.000 0.000 0.283 305 W C 0.934 177.450 176.519 -0.006 0.000 1.215 305 W CA 1.312 58.642 57.345 -0.024 0.000 1.211 305 W CB -2.331 27.116 29.460 -0.023 0.000 1.131 305 W HN 0.548 nan 8.180 nan 0.000 0.552 306 T N 1.217 115.263 114.554 -0.847 0.000 3.155 306 T HA 0.163 4.513 4.350 0.000 0.000 0.264 306 T C 1.920 176.448 174.700 -0.288 0.000 1.160 306 T CA 1.776 63.441 62.100 -0.725 0.000 1.075 306 T CB -0.788 67.540 68.868 -0.900 0.000 0.921 306 T HN 0.577 nan 8.240 nan 0.000 0.533 307 G N 1.161 109.853 108.800 -0.181 0.000 2.304 307 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 307 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 307 G C 0.283 175.124 174.900 -0.099 0.000 1.014 307 G CA 0.183 45.228 45.100 -0.091 0.000 0.619 307 G HN 0.421 nan 8.290 nan 0.000 0.525 308 K N 1.383 121.695 120.400 -0.146 0.000 2.090 308 K HA 0.519 4.839 4.320 0.000 0.000 0.249 308 K C -2.354 174.178 176.600 -0.113 0.000 0.995 308 K CA -2.271 53.948 56.287 -0.114 0.000 0.914 308 K CB 0.851 33.281 32.500 -0.117 0.000 1.057 308 K HN 0.190 nan 8.250 nan 0.000 0.462 309 P HA 0.023 nan 4.420 nan 0.000 0.271 309 P C -0.003 177.253 177.300 -0.073 0.000 1.220 309 P CA -0.255 62.806 63.100 -0.066 0.000 0.768 309 P CB 0.441 32.111 31.700 -0.049 0.000 0.848 310 V N 3.443 123.323 119.914 -0.057 0.000 2.843 310 V HA -0.037 4.083 4.120 0.000 0.000 0.305 310 V C 0.969 177.060 176.094 -0.004 0.000 1.120 310 V CA 1.087 63.368 62.300 -0.032 0.000 1.254 310 V CB -0.257 31.588 31.823 0.036 0.000 0.901 310 V HN 0.633 nan 8.190 nan 0.000 0.503 311 S N 3.178 118.866 115.700 -0.019 0.000 2.536 311 S HA 0.768 5.238 4.470 0.000 0.000 0.287 311 S C -1.321 173.171 174.600 -0.180 0.000 1.101 311 S CA -0.474 57.661 58.200 -0.108 0.000 0.950 311 S CB 1.488 64.585 63.200 -0.171 0.000 1.056 311 S HN 0.524 nan 8.310 nan 0.000 0.481 312 Y N 0.687 120.752 120.300 -0.391 0.000 2.545 312 Y HA 0.594 5.144 4.550 0.000 0.000 0.348 312 Y C -1.125 174.429 175.900 -0.578 0.000 1.002 312 Y CA -0.865 57.074 58.100 -0.268 0.000 1.039 312 Y CB 1.467 39.891 38.460 -0.061 0.000 1.271 312 Y HN 0.642 nan 8.280 nan 0.000 0.467 313 Y N 2.259 122.591 120.300 0.055 0.000 2.462 313 Y HA 0.573 5.123 4.550 0.000 0.000 0.346 313 Y C -1.017 174.829 175.900 -0.091 0.000 0.976 313 Y CA -1.144 56.906 58.100 -0.083 0.000 1.044 313 Y CB 1.857 40.183 38.460 -0.223 0.000 1.230 313 Y HN 0.399 nan 8.280 nan 0.000 0.455 314 L N 3.983 125.185 121.223 -0.034 0.000 2.287 314 L HA 0.568 4.908 4.340 0.000 0.000 0.287 314 L C -1.413 175.380 176.870 -0.129 0.000 1.022 314 L CA -0.510 54.328 54.840 -0.003 0.000 0.814 314 L CB 0.251 42.323 42.059 0.022 0.000 1.217 314 L HN 0.605 nan 8.230 nan 0.000 0.420 315 H N 2.079 121.176 119.070 0.045 0.000 2.469 315 H HA 0.717 5.273 4.556 0.000 0.000 0.342 315 H C -0.667 174.644 175.328 -0.029 0.000 1.115 315 H CA -0.646 55.406 56.048 0.007 0.000 1.204 315 H CB 1.713 31.461 29.762 -0.025 0.000 1.492 315 H HN 0.575 nan 8.280 nan 0.000 0.499 316 T N 4.135 118.742 114.554 0.088 0.000 2.809 316 T HA 0.247 4.597 4.350 0.000 0.000 0.284 316 T C 0.230 174.944 174.700 0.024 0.000 0.992 316 T CA -0.807 61.317 62.100 0.039 0.000 0.957 316 T CB 0.642 69.530 68.868 0.033 0.000 0.942 316 T HN 0.362 nan 8.240 nan 0.000 0.439 317 I N 3.833 124.403 120.570 -0.000 0.000 2.664 317 I HA 0.118 4.288 4.170 0.000 0.000 0.284 317 I C 0.396 176.520 176.117 0.011 0.000 1.154 317 I CA 0.478 61.775 61.300 -0.004 0.000 1.402 317 I CB -0.355 37.635 38.000 -0.017 0.000 1.395 317 I HN 0.670 nan 8.210 nan 0.000 0.545 318 D N 6.656 127.067 120.400 0.018 0.000 2.330 318 D HA 0.228 4.868 4.640 0.000 0.000 0.249 318 D C 0.823 177.146 176.300 0.038 0.000 1.306 318 D CA -0.470 53.547 54.000 0.030 0.000 0.956 318 D CB 0.756 41.578 40.800 0.037 0.000 1.261 318 D HN 0.368 nan 8.370 nan 0.000 0.544 319 R N 1.037 121.558 120.500 0.036 0.000 2.323 319 R HA 0.034 4.374 4.340 0.000 0.000 0.198 319 R C 1.349 177.690 176.300 0.068 0.000 0.988 319 R CA 0.398 56.526 56.100 0.048 0.000 1.041 319 R CB 0.254 30.573 30.300 0.032 0.000 0.926 319 R HN 0.272 nan 8.270 nan 0.000 0.476 320 T N 1.520 116.112 114.554 0.063 0.000 2.833 320 T HA -0.067 4.284 4.350 0.000 0.000 0.269 320 T C 1.779 176.540 174.700 0.101 0.000 1.054 320 T CA 0.962 63.106 62.100 0.073 0.000 1.135 320 T CB -0.057 68.846 68.868 0.058 0.000 0.869 320 T HN 0.188 nan 8.240 nan 0.000 0.466 321 I N 0.531 121.163 120.570 0.104 0.000 2.127 321 I HA -0.175 3.995 4.170 0.000 0.000 0.241 321 I C 2.312 178.540 176.117 0.184 0.000 1.075 321 I CA 1.072 62.450 61.300 0.131 0.000 1.334 321 I CB -0.443 37.630 38.000 0.122 0.000 1.040 321 I HN 0.203 nan 8.210 nan 0.000 0.405 322 L N 0.997 122.336 121.223 0.193 0.000 2.027 322 L HA -0.191 4.149 4.340 0.000 0.000 0.206 322 L C 2.421 179.520 176.870 0.381 0.000 1.074 322 L CA 1.857 56.872 54.840 0.292 0.000 0.745 322 L CB -0.663 41.536 42.059 0.234 0.000 0.898 322 L HN 0.192 nan 8.230 nan 0.000 0.433 323 E N -0.564 119.778 120.200 0.236 0.000 2.085 323 E HA -0.230 4.120 4.350 0.000 0.000 0.194 323 E C 1.765 178.499 176.600 0.223 0.000 0.994 323 E CA 1.364 57.884 56.400 0.200 0.000 0.801 323 E CB -0.239 29.524 29.700 0.105 0.000 0.743 323 E HN 0.544 nan 8.360 nan 0.000 0.453 324 N N 0.098 118.913 118.700 0.192 0.000 2.331 324 N HA -0.151 4.590 4.740 0.000 0.000 0.180 324 N C 1.536 177.146 175.510 0.166 0.000 1.019 324 N CA 0.720 53.861 53.050 0.151 0.000 0.881 324 N CB -0.326 38.234 38.487 0.121 0.000 0.972 324 N HN 0.255 nan 8.380 nan 0.000 0.435 325 Y N 0.768 121.130 120.300 0.104 0.000 2.145 325 Y HA -0.133 4.417 4.550 0.000 0.000 0.286 325 Y C 1.824 177.686 175.900 -0.063 0.000 1.145 325 Y CA 1.388 59.489 58.100 0.002 0.000 1.148 325 Y CB -0.644 37.795 38.460 -0.034 0.000 0.981 325 Y HN -0.121 nan 8.280 nan 0.000 0.507 326 F N -0.386 119.546 119.950 -0.029 0.000 2.216 326 F HA -0.186 4.341 4.527 0.000 0.000 0.300 326 F C 2.654 178.383 175.800 -0.120 0.000 1.085 326 F CA 1.685 59.614 58.000 -0.119 0.000 1.326 326 F CB -0.747 38.259 39.000 0.010 0.000 1.027 326 F HN -0.041 nan 8.300 nan 0.000 0.497 327 S N -0.444 115.312 115.700 0.093 0.000 2.355 327 S HA -0.197 4.273 4.470 0.000 0.000 0.222 327 S C 2.317 176.893 174.600 -0.040 0.000 1.031 327 S CA 1.407 59.629 58.200 0.037 0.000 0.993 327 S CB -0.666 62.564 63.200 0.050 0.000 0.859 327 S HN 0.505 nan 8.310 nan 0.000 0.453 328 S N 1.788 117.437 115.700 -0.085 0.000 2.419 328 S HA -0.018 4.452 4.470 0.000 0.000 0.235 328 S C 1.671 176.159 174.600 -0.186 0.000 1.019 328 S CA 0.873 59.001 58.200 -0.120 0.000 0.982 328 S CB -0.610 62.517 63.200 -0.122 0.000 0.789 328 S HN 0.463 nan 8.310 nan 0.000 0.490 329 L N 0.079 121.133 121.223 -0.282 0.000 2.341 329 L HA 0.174 4.514 4.340 0.000 0.000 0.214 329 L C 2.527 179.319 176.870 -0.129 0.000 1.115 329 L CA 0.779 55.455 54.840 -0.273 0.000 0.820 329 L CB -0.306 41.495 42.059 -0.431 0.000 0.944 329 L HN 0.275 nan 8.230 nan 0.000 0.452 330 K N -0.183 120.172 120.400 -0.075 0.000 2.439 330 K HA -0.013 4.307 4.320 0.000 0.000 0.197 330 K C 0.531 177.112 176.600 -0.032 0.000 1.041 330 K CA 0.348 56.618 56.287 -0.029 0.000 0.970 330 K CB 0.122 32.622 32.500 0.001 0.000 0.773 330 K HN 0.347 nan 8.250 nan 0.000 0.479 331 N N -0.048 118.624 118.700 -0.046 0.000 2.992 331 N HA 0.396 5.136 4.740 0.000 0.000 0.338 331 N C -2.457 173.024 175.510 -0.048 0.000 1.376 331 N CA -1.100 51.928 53.050 -0.037 0.000 0.778 331 N CB 0.549 39.018 38.487 -0.031 0.000 1.232 331 N HN -0.115 nan 8.380 nan 0.000 0.581 332 P HA 0.000 nan 4.420 nan 0.000 0.216 332 P CA 0.000 63.084 63.100 -0.028 0.000 0.800 332 P CB 0.000 31.683 31.700 -0.029 0.000 0.726