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 3kki_1_B DATA FIRST_RESID 4 DATA SEQUENCE PQLPDFIQNK IDHYIENYFD INKNGKHLVL GKQASPDDII LQSNDYLALA DATA SEQUENCE NHPLIKARLA KSLLEEQQSL FMSASFLQND YDKPMIEKRL AKFTGFDECL DATA SEQUENCE LSQSGWNANV GLLQTICQPN TNVYIDFFAH MSLWEGARYA NAQAHPFMHN DATA SEQUENCE NCDHLRMLIQ RHGPGIIVVD SIYSTLGTIA PLAELVNISK EFGCALLVDE DATA SEQUENCE SHSLGTHGPN GAGLLAELGL TREVHFMTAS LAKTFAYRAG AIWCNNEVNR DATA SEQUENCE CVPFISYPAI FSSTLLPYEA AGLETTLEII ESADNRRQHL DRMARKLRIG DATA SEQUENCE LSQLGLTIRS ESQIIGLETG DERNTEKVRD YLESNGVFGS VFCRPATSKN DATA SEQUENCE KNIIRLSLNS DVNDEQIAKI IEVCSDAVNY GDFYFR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.288 177.300 -0.021 0.000 1.155 4 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 4 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 5 Q N 0.848 120.637 119.800 -0.018 0.000 2.311 5 Q HA 0.305 4.645 4.340 -0.000 0.000 0.272 5 Q C -0.332 175.647 176.000 -0.035 0.000 1.012 5 Q CA -0.277 55.512 55.803 -0.022 0.000 0.891 5 Q CB 0.467 29.196 28.738 -0.014 0.000 1.201 5 Q HN 0.356 nan 8.270 nan 0.000 0.391 6 L N 6.740 127.931 121.223 -0.053 0.000 2.426 6 L HA 0.265 4.604 4.340 -0.000 0.000 0.271 6 L C -1.716 175.096 176.870 -0.097 0.000 1.169 6 L CA -1.760 53.024 54.840 -0.092 0.000 0.836 6 L CB 0.389 42.377 42.059 -0.118 0.000 1.112 6 L HN 0.632 nan 8.230 nan 0.000 0.465 7 P HA 0.010 nan 4.420 nan 0.000 0.268 7 P C -0.334 176.879 177.300 -0.144 0.000 1.208 7 P CA -0.299 62.746 63.100 -0.091 0.000 0.777 7 P CB 0.751 32.419 31.700 -0.053 0.000 0.875 8 D N 0.927 121.334 120.400 0.011 0.000 2.116 8 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 8 D C 1.613 177.926 176.300 0.022 0.000 0.998 8 D CA 1.515 55.534 54.000 0.031 0.000 0.836 8 D CB -0.769 40.084 40.800 0.087 0.000 0.951 8 D HN 0.552 nan 8.370 nan 0.000 0.449 9 F N -0.042 119.904 119.950 -0.006 0.000 2.234 9 F HA 0.032 4.559 4.527 -0.000 0.000 0.299 9 F C 1.992 177.786 175.800 -0.010 0.000 1.087 9 F CA 0.621 58.615 58.000 -0.010 0.000 1.340 9 F CB -0.801 38.191 39.000 -0.014 0.000 1.031 9 F HN -0.058 nan 8.300 nan 0.000 0.500 10 I N 0.105 120.188 120.570 -0.811 0.000 2.277 10 I HA -0.178 3.991 4.170 -0.000 0.000 0.243 10 I C 2.620 178.597 176.117 -0.233 0.000 1.094 10 I CA 1.221 62.206 61.300 -0.525 0.000 1.393 10 I CB -0.567 37.058 38.000 -0.625 0.000 1.078 10 I HN 0.185 nan 8.210 nan 0.000 0.417 11 Q N 1.477 121.159 119.800 -0.197 0.000 2.096 11 Q HA -0.236 4.103 4.340 -0.000 0.000 0.204 11 Q C 1.883 177.865 176.000 -0.030 0.000 0.982 11 Q CA 1.997 57.747 55.803 -0.089 0.000 0.850 11 Q CB -0.214 28.484 28.738 -0.067 0.000 0.901 11 Q HN 0.346 nan 8.270 nan 0.000 0.422 12 N N 0.004 118.695 118.700 -0.014 0.000 2.104 12 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 12 N C 1.308 176.855 175.510 0.061 0.000 1.024 12 N CA 1.409 54.480 53.050 0.035 0.000 0.853 12 N CB -0.235 38.280 38.487 0.047 0.000 1.008 12 N HN 0.312 nan 8.380 nan 0.000 0.424 13 K N 0.298 120.716 120.400 0.030 0.000 2.057 13 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 13 K C 1.584 178.239 176.600 0.093 0.000 1.050 13 K CA 0.847 57.166 56.287 0.053 0.000 0.935 13 K CB 0.052 32.557 32.500 0.008 0.000 0.715 13 K HN 0.009 nan 8.250 nan 0.000 0.439 14 I N 2.094 122.681 120.570 0.028 0.000 2.252 14 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 14 I C 1.769 177.934 176.117 0.080 0.000 1.102 14 I CA 1.360 62.679 61.300 0.031 0.000 1.385 14 I CB -1.250 36.741 38.000 -0.016 0.000 1.064 14 I HN 0.211 nan 8.210 nan 0.000 0.414 15 D N -0.038 120.403 120.400 0.070 0.000 2.104 15 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 15 D C 2.189 178.541 176.300 0.086 0.000 0.994 15 D CA 1.376 55.418 54.000 0.069 0.000 0.830 15 D CB -0.503 40.332 40.800 0.058 0.000 0.959 15 D HN 0.425 nan 8.370 nan 0.000 0.452 16 H N -0.512 118.582 119.070 0.039 0.000 2.353 16 H HA -0.186 4.370 4.556 -0.000 0.000 0.300 16 H C 2.104 177.467 175.328 0.058 0.000 1.090 16 H CA 1.357 57.432 56.048 0.045 0.000 1.327 16 H CB -0.397 29.401 29.762 0.060 0.000 1.383 16 H HN 0.215 nan 8.280 nan 0.000 0.508 17 Y N 1.112 121.426 120.300 0.023 0.000 2.145 17 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 17 Y C 2.774 178.507 175.900 -0.278 0.000 1.145 17 Y CA 1.922 59.966 58.100 -0.094 0.000 1.148 17 Y CB -0.471 37.863 38.460 -0.210 0.000 0.981 17 Y HN 0.111 nan 8.280 nan 0.000 0.507 18 I N 0.166 120.631 120.570 -0.176 0.000 2.208 18 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 18 I C 2.200 178.200 176.117 -0.193 0.000 1.097 18 I CA 1.811 62.941 61.300 -0.284 0.000 1.363 18 I CB -0.439 37.586 38.000 0.043 0.000 1.051 18 I HN 0.336 nan 8.210 nan 0.000 0.413 19 E N 0.660 120.766 120.200 -0.157 0.000 2.051 19 E HA -0.173 4.176 4.350 -0.000 0.000 0.192 19 E C 1.597 178.056 176.600 -0.235 0.000 0.991 19 E CA 1.063 57.373 56.400 -0.150 0.000 0.799 19 E CB -0.084 29.533 29.700 -0.138 0.000 0.748 19 E HN 0.486 nan 8.360 nan 0.000 0.449 20 N N -0.963 117.515 118.700 -0.370 0.000 2.336 20 N HA -0.002 4.738 4.740 -0.000 0.000 0.189 20 N C 0.399 175.533 175.510 -0.625 0.000 1.113 20 N CA 0.588 53.356 53.050 -0.470 0.000 0.858 20 N CB 0.532 38.657 38.487 -0.605 0.000 0.970 20 N HN 0.220 nan 8.380 nan 0.000 0.471 21 Y N -1.987 117.953 120.300 -0.600 0.000 2.494 21 Y HA 0.227 4.777 4.550 -0.000 0.000 0.271 21 Y C 1.056 176.852 175.900 -0.173 0.000 1.113 21 Y CA -0.221 57.531 58.100 -0.581 0.000 1.240 21 Y CB 0.284 38.057 38.460 -1.145 0.000 1.268 21 Y HN -0.132 nan 8.280 nan 0.000 0.510 22 F N -0.126 119.790 119.950 -0.057 0.000 2.480 22 F HA 0.114 4.641 4.527 -0.000 0.000 0.280 22 F C 1.691 177.464 175.800 -0.045 0.000 1.002 22 F CA 0.205 58.200 58.000 -0.009 0.000 1.325 22 F CB -0.898 38.133 39.000 0.052 0.000 1.134 22 F HN -0.136 nan 8.300 nan 0.000 0.646 23 D N 0.733 121.209 120.400 0.127 0.000 2.178 23 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 23 D C 2.425 178.720 176.300 -0.008 0.000 0.974 23 D CA 0.993 55.022 54.000 0.048 0.000 0.841 23 D CB -0.251 40.557 40.800 0.014 0.000 0.953 23 D HN 0.228 nan 8.370 nan 0.000 0.478 24 I N 0.803 121.340 120.570 -0.056 0.000 2.286 24 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 24 I C 0.623 176.704 176.117 -0.061 0.000 1.115 24 I CA 0.548 61.798 61.300 -0.083 0.000 1.392 24 I CB -0.229 37.682 38.000 -0.148 0.000 1.065 24 I HN -0.067 nan 8.210 nan 0.000 0.418 25 N N 1.996 120.668 118.700 -0.047 0.000 2.508 25 N HA -0.045 4.695 4.740 -0.000 0.000 0.264 25 N C 1.033 176.531 175.510 -0.019 0.000 1.216 25 N CA 0.149 53.175 53.050 -0.039 0.000 0.943 25 N CB 0.841 39.307 38.487 -0.035 0.000 1.113 25 N HN 0.150 nan 8.380 nan 0.000 0.447 26 K N 1.819 122.205 120.400 -0.022 0.000 2.059 26 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 26 K C 0.921 177.518 176.600 -0.005 0.000 1.050 26 K CA 1.897 58.177 56.287 -0.012 0.000 0.927 26 K CB -0.047 32.446 32.500 -0.012 0.000 0.714 26 K HN 0.604 nan 8.250 nan 0.000 0.447 27 N N -0.567 118.131 118.700 -0.004 0.000 2.461 27 N HA 0.009 4.749 4.740 -0.000 0.000 0.188 27 N C 1.066 176.576 175.510 0.001 0.000 1.134 27 N CA 1.078 54.128 53.050 -0.001 0.000 0.878 27 N CB 0.107 38.594 38.487 -0.000 0.000 0.972 27 N HN 0.474 nan 8.380 nan 0.000 0.456 28 G N -0.649 108.157 108.800 0.010 0.000 2.184 28 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 28 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 28 G C -0.061 174.855 174.900 0.027 0.000 0.975 28 G CA 0.761 45.878 45.100 0.029 0.000 0.642 28 G HN 0.545 nan 8.290 nan 0.000 0.536 29 K N -0.441 119.958 120.400 -0.001 0.000 2.245 29 K HA 0.573 4.893 4.320 -0.000 0.000 0.234 29 K C 0.465 177.102 176.600 0.061 0.000 1.021 29 K CA -1.021 55.228 56.287 -0.063 0.000 0.898 29 K CB 0.796 33.257 32.500 -0.066 0.000 1.163 29 K HN 0.235 nan 8.250 nan 0.000 0.459 30 H N 1.047 120.102 119.070 -0.025 0.000 2.852 30 H HA -0.038 4.518 4.556 -0.000 0.000 0.362 30 H C 0.951 176.333 175.328 0.089 0.000 1.122 30 H CA 0.237 56.394 56.048 0.182 0.000 1.419 30 H CB 0.975 30.872 29.762 0.225 0.000 1.401 30 H HN 0.442 nan 8.280 nan 0.000 0.609 31 L N 5.302 126.365 121.223 -0.268 0.000 2.129 31 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 31 L C 2.510 179.420 176.870 0.067 0.000 1.087 31 L CA 1.786 56.558 54.840 -0.113 0.000 0.757 31 L CB -0.519 41.416 42.059 -0.207 0.000 0.896 31 L HN 0.646 nan 8.230 nan 0.000 0.434 32 V N -3.363 116.722 119.914 0.284 0.000 3.217 32 V HA 0.018 4.138 4.120 -0.000 0.000 0.264 32 V C 0.966 177.134 176.094 0.123 0.000 1.135 32 V CA 0.373 62.786 62.300 0.189 0.000 1.142 32 V CB -0.858 31.066 31.823 0.168 0.000 0.754 32 V HN 0.178 nan 8.190 nan 0.000 0.484 33 L N 1.916 123.213 121.223 0.123 0.000 2.272 33 L HA 0.746 5.086 4.340 -0.000 0.000 0.284 33 L C 0.980 177.885 176.870 0.058 0.000 1.045 33 L CA 0.103 54.988 54.840 0.074 0.000 0.842 33 L CB 0.749 42.833 42.059 0.042 0.000 1.224 33 L HN 0.275 nan 8.230 nan 0.000 0.430 34 G N 3.318 112.162 108.800 0.075 0.000 3.182 34 G HA2 0.283 4.243 3.960 -0.000 0.000 0.167 34 G HA3 0.283 4.243 3.960 -0.000 0.000 0.167 34 G C -0.310 174.647 174.900 0.095 0.000 1.537 34 G CA -0.448 44.689 45.100 0.062 0.000 1.046 34 G HN 0.557 nan 8.290 nan 0.000 0.580 35 K N -0.131 120.356 120.400 0.145 0.000 2.090 35 K HA 0.428 4.748 4.320 -0.000 0.000 0.249 35 K C -0.255 176.489 176.600 0.241 0.000 0.995 35 K CA -0.573 55.816 56.287 0.169 0.000 0.914 35 K CB 1.397 33.991 32.500 0.156 0.000 1.057 35 K HN 0.390 nan 8.250 nan 0.000 0.462 36 Q N 0.573 120.445 119.800 0.121 0.000 2.304 36 Q HA 0.220 4.560 4.340 -0.000 0.000 0.260 36 Q C -0.893 175.069 176.000 -0.064 0.000 0.965 36 Q CA -0.473 55.344 55.803 0.023 0.000 0.898 36 Q CB 1.054 29.788 28.738 -0.006 0.000 1.196 36 Q HN 0.690 nan 8.270 nan 0.000 0.402 37 A N 3.224 125.832 122.820 -0.354 0.000 2.363 37 A HA 0.380 4.700 4.320 -0.000 0.000 0.270 37 A C -0.071 177.331 177.584 -0.303 0.000 1.121 37 A CA -0.253 51.370 52.037 -0.691 0.000 0.800 37 A CB 0.470 18.755 19.000 -1.193 0.000 1.052 37 A HN 0.837 nan 8.150 nan 0.000 0.493 38 S N 2.468 118.053 115.700 -0.192 0.000 2.632 38 S HA 0.474 4.944 4.470 -0.000 0.000 0.271 38 S C -1.971 172.572 174.600 -0.095 0.000 1.260 38 S CA -1.053 57.091 58.200 -0.094 0.000 1.010 38 S CB 0.705 63.889 63.200 -0.028 0.000 0.965 38 S HN 0.433 nan 8.310 nan 0.000 0.534 39 P HA 0.004 nan 4.420 nan 0.000 0.218 39 P C 1.214 178.498 177.300 -0.026 0.000 1.146 39 P CA 1.903 64.977 63.100 -0.044 0.000 0.813 39 P CB -0.510 31.173 31.700 -0.028 0.000 0.778 40 D N -1.102 119.291 120.400 -0.012 0.000 2.277 40 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 40 D C 0.703 177.019 176.300 0.028 0.000 0.962 40 D CA 0.444 54.450 54.000 0.010 0.000 0.865 40 D CB -0.527 40.283 40.800 0.017 0.000 0.939 40 D HN 0.175 nan 8.370 nan 0.000 0.510 41 D N -0.634 119.778 120.400 0.021 0.000 2.362 41 D HA 0.297 4.937 4.640 -0.000 0.000 0.242 41 D C 0.254 176.601 176.300 0.077 0.000 1.132 41 D CA -0.216 53.832 54.000 0.079 0.000 0.907 41 D CB 1.510 42.360 40.800 0.083 0.000 1.195 41 D HN 0.341 nan 8.370 nan 0.000 0.429 42 I N 2.188 122.844 120.570 0.144 0.000 2.312 42 I HA 0.111 4.281 4.170 -0.000 0.000 0.291 42 I C -0.012 176.207 176.117 0.171 0.000 1.031 42 I CA -0.460 60.917 61.300 0.129 0.000 1.293 42 I CB 0.615 38.689 38.000 0.123 0.000 1.403 42 I HN -0.011 nan 8.210 nan 0.000 0.484 43 I N 8.077 128.716 120.570 0.116 0.000 2.339 43 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 43 I C 0.014 176.211 176.117 0.133 0.000 0.994 43 I CA -0.455 60.920 61.300 0.125 0.000 1.191 43 I CB 1.249 39.272 38.000 0.038 0.000 1.343 43 I HN 0.541 nan 8.210 nan 0.000 0.458 44 L N 6.313 127.635 121.223 0.166 0.000 2.960 44 L HA 0.358 4.697 4.340 -0.000 0.000 0.274 44 L C 0.927 177.900 176.870 0.171 0.000 1.327 44 L CA 0.146 55.081 54.840 0.158 0.000 0.860 44 L CB 0.192 42.342 42.059 0.151 0.000 1.239 44 L HN 0.591 nan 8.230 nan 0.000 0.551 45 Q N -1.085 118.808 119.800 0.155 0.000 2.422 45 Q HA 0.184 4.524 4.340 -0.000 0.000 0.255 45 Q C 0.871 176.951 176.000 0.133 0.000 0.864 45 Q CA -0.066 55.834 55.803 0.160 0.000 0.968 45 Q CB 1.080 29.904 28.738 0.144 0.000 1.130 45 Q HN 0.394 nan 8.270 nan 0.000 0.556 46 S N 0.958 116.711 115.700 0.089 0.000 2.580 46 S HA 0.120 4.590 4.470 -0.000 0.000 0.274 46 S C 0.651 175.228 174.600 -0.037 0.000 1.329 46 S CA -0.414 57.807 58.200 0.035 0.000 1.036 46 S CB 0.420 63.630 63.200 0.018 0.000 0.919 46 S HN 0.229 nan 8.310 nan 0.000 0.515 47 N N 2.401 121.022 118.700 -0.131 0.000 2.398 47 N HA -0.000 4.739 4.740 -0.000 0.000 0.188 47 N C -0.426 174.660 175.510 -0.706 0.000 1.122 47 N CA 0.133 52.903 53.050 -0.466 0.000 0.866 47 N CB -0.047 38.312 38.487 -0.215 0.000 0.970 47 N HN 0.596 nan 8.380 nan 0.000 0.462 48 D N 0.272 120.489 120.400 -0.305 0.000 2.545 48 D HA -0.006 4.633 4.640 -0.000 0.000 0.227 48 D C 0.728 176.992 176.300 -0.060 0.000 1.150 48 D CA -0.208 53.704 54.000 -0.145 0.000 1.046 48 D CB -0.377 40.404 40.800 -0.032 0.000 1.098 48 D HN 0.207 nan 8.370 nan 0.000 0.502 49 Y N 1.110 121.474 120.300 0.107 0.000 2.293 49 Y HA -0.043 4.507 4.550 -0.000 0.000 0.291 49 Y C 1.747 177.697 175.900 0.083 0.000 1.137 49 Y CA 0.438 58.600 58.100 0.105 0.000 1.202 49 Y CB 0.262 38.797 38.460 0.125 0.000 0.990 49 Y HN 0.284 nan 8.280 nan 0.000 0.537 50 L N -0.218 121.125 121.223 0.199 0.000 2.741 50 L HA 0.391 4.730 4.340 -0.000 0.000 0.237 50 L C 0.852 177.783 176.870 0.102 0.000 1.178 50 L CA -0.156 54.763 54.840 0.131 0.000 0.973 50 L CB -0.233 41.876 42.059 0.082 0.000 1.255 50 L HN 0.157 nan 8.230 nan 0.000 0.498 51 A N 0.774 123.654 122.820 0.100 0.000 2.466 51 A HA -0.201 4.119 4.320 -0.000 0.000 0.295 51 A C 0.847 178.484 177.584 0.089 0.000 1.465 51 A CA 0.801 52.889 52.037 0.084 0.000 0.744 51 A CB -1.896 17.156 19.000 0.086 0.000 1.098 51 A HN 0.511 nan 8.150 nan 0.000 0.402 52 L N -1.256 120.014 121.223 0.079 0.000 2.640 52 L HA 0.216 4.556 4.340 -0.000 0.000 0.230 52 L C 2.484 179.418 176.870 0.107 0.000 1.123 52 L CA 0.549 55.449 54.840 0.099 0.000 0.900 52 L CB -0.284 41.789 42.059 0.023 0.000 1.146 52 L HN 0.671 nan 8.230 nan 0.000 0.484 53 A N 0.900 123.768 122.820 0.080 0.000 1.948 53 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 53 A C 1.861 179.495 177.584 0.084 0.000 1.177 53 A CA 2.273 54.355 52.037 0.075 0.000 0.636 53 A CB -0.426 18.603 19.000 0.050 0.000 0.815 53 A HN 0.452 nan 8.150 nan 0.000 0.449 54 N N -1.201 117.547 118.700 0.080 0.000 2.234 54 N HA 0.023 4.763 4.740 -0.000 0.000 0.227 54 N C -0.052 175.499 175.510 0.069 0.000 1.151 54 N CA -0.295 52.792 53.050 0.062 0.000 0.865 54 N CB -0.279 38.226 38.487 0.030 0.000 1.066 54 N HN 0.490 nan 8.380 nan 0.000 0.515 55 H N 1.773 120.856 119.070 0.022 0.000 3.046 55 H HA 0.051 4.607 4.556 -0.000 0.000 0.303 55 H C -1.480 173.857 175.328 0.016 0.000 1.002 55 H CA -0.834 55.222 56.048 0.014 0.000 1.460 55 H CB 1.363 31.129 29.762 0.008 0.000 1.493 55 H HN 0.215 nan 8.280 nan 0.000 0.559 56 P HA -0.179 nan 4.420 nan 0.000 0.218 56 P C 1.735 179.109 177.300 0.123 0.000 1.149 56 P CA 0.510 63.619 63.100 0.014 0.000 0.817 56 P CB 0.447 32.105 31.700 -0.070 0.000 0.785 57 L N -0.534 120.864 121.223 0.293 0.000 2.072 57 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 57 L C 2.576 179.529 176.870 0.139 0.000 1.079 57 L CA 1.427 56.398 54.840 0.219 0.000 0.752 57 L CB -1.073 41.134 42.059 0.247 0.000 0.906 57 L HN -0.198 nan 8.230 nan 0.000 0.436 58 I N -0.761 119.903 120.570 0.156 0.000 2.179 58 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 58 I C 2.366 178.536 176.117 0.087 0.000 1.088 58 I CA 1.346 62.687 61.300 0.069 0.000 1.357 58 I CB -0.443 37.588 38.000 0.050 0.000 1.051 58 I HN 0.203 nan 8.210 nan 0.000 0.409 59 K N 1.027 121.492 120.400 0.108 0.000 2.063 59 K HA -0.160 4.159 4.320 -0.000 0.000 0.208 59 K C 2.292 178.935 176.600 0.073 0.000 1.048 59 K CA 1.574 57.916 56.287 0.092 0.000 0.928 59 K CB -0.333 32.215 32.500 0.081 0.000 0.713 59 K HN 0.328 nan 8.250 nan 0.000 0.442 60 A N 1.787 124.646 122.820 0.066 0.000 1.877 60 A HA -0.212 4.107 4.320 -0.000 0.000 0.216 60 A C 2.165 179.775 177.584 0.044 0.000 1.186 60 A CA 1.810 53.876 52.037 0.048 0.000 0.620 60 A CB -0.444 18.583 19.000 0.044 0.000 0.822 60 A HN 0.195 nan 8.150 nan 0.000 0.443 61 R N -0.815 119.713 120.500 0.046 0.000 2.092 61 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 61 R C 1.839 178.170 176.300 0.052 0.000 1.119 61 R CA 1.420 57.542 56.100 0.037 0.000 0.970 61 R CB -0.686 29.627 30.300 0.022 0.000 0.864 61 R HN 0.381 nan 8.270 nan 0.000 0.440 62 L N 0.186 121.452 121.223 0.071 0.000 2.027 62 L HA 0.080 4.420 4.340 -0.000 0.000 0.206 62 L C 2.174 179.107 176.870 0.106 0.000 1.074 62 L CA 2.140 57.054 54.840 0.123 0.000 0.745 62 L CB -0.972 41.180 42.059 0.154 0.000 0.898 62 L HN 0.305 nan 8.230 nan 0.000 0.433 63 A N -0.839 122.019 122.820 0.064 0.000 1.877 63 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 63 A C 2.450 180.034 177.584 0.001 0.000 1.186 63 A CA 1.997 54.047 52.037 0.020 0.000 0.620 63 A CB -0.624 18.390 19.000 0.022 0.000 0.822 63 A HN 0.436 nan 8.150 nan 0.000 0.443 64 K N -0.524 119.886 120.400 0.017 0.000 2.032 64 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 64 K C 2.367 178.973 176.600 0.010 0.000 1.048 64 K CA 1.661 57.955 56.287 0.011 0.000 0.927 64 K CB -0.241 32.270 32.500 0.018 0.000 0.712 64 K HN 0.427 nan 8.250 nan 0.000 0.441 65 S N 0.643 116.364 115.700 0.034 0.000 2.383 65 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 65 S C 1.838 176.454 174.600 0.026 0.000 1.026 65 S CA 0.893 59.128 58.200 0.058 0.000 0.981 65 S CB -0.209 63.060 63.200 0.115 0.000 0.818 65 S HN 0.360 nan 8.310 nan 0.000 0.472 66 L N 1.497 122.674 121.223 -0.077 0.000 2.083 66 L HA 0.122 4.461 4.340 -0.000 0.000 0.209 66 L C 1.859 178.617 176.870 -0.186 0.000 1.083 66 L CA 1.711 56.345 54.840 -0.343 0.000 0.752 66 L CB -0.542 41.209 42.059 -0.512 0.000 0.899 66 L HN 0.350 nan 8.230 nan 0.000 0.433 67 L N -0.521 120.644 121.223 -0.098 0.000 2.376 67 L HA -0.022 4.318 4.340 -0.000 0.000 0.219 67 L C 1.227 178.077 176.870 -0.033 0.000 1.133 67 L CA -0.019 54.786 54.840 -0.059 0.000 0.816 67 L CB -0.547 41.490 42.059 -0.037 0.000 0.933 67 L HN 0.268 nan 8.230 nan 0.000 0.449 68 E N 1.000 121.187 120.200 -0.021 0.000 2.428 68 E HA -0.073 4.277 4.350 -0.000 0.000 0.257 68 E C 0.066 176.666 176.600 0.001 0.000 1.197 68 E CA -0.099 56.300 56.400 -0.002 0.000 0.974 68 E CB 0.415 30.122 29.700 0.013 0.000 0.976 68 E HN 0.131 nan 8.360 nan 0.000 0.463 69 E N 1.652 121.857 120.200 0.009 0.000 2.406 69 E HA -0.099 4.251 4.350 -0.000 0.000 0.258 69 E C -0.596 176.020 176.600 0.027 0.000 1.043 69 E CA -0.021 56.388 56.400 0.015 0.000 0.929 69 E CB 0.367 30.076 29.700 0.015 0.000 0.969 69 E HN 0.155 nan 8.360 nan 0.000 0.462 70 Q N 4.003 123.824 119.800 0.035 0.000 2.322 70 Q HA 0.069 4.409 4.340 -0.000 0.000 0.256 70 Q C -0.224 175.813 176.000 0.063 0.000 0.960 70 Q CA -0.200 55.638 55.803 0.058 0.000 0.934 70 Q CB 1.222 30.006 28.738 0.077 0.000 1.200 70 Q HN 0.582 nan 8.270 nan 0.000 0.435 71 Q N 0.020 119.851 119.800 0.052 0.000 2.352 71 Q HA 0.248 4.587 4.340 -0.000 0.000 0.260 71 Q C -0.301 175.734 176.000 0.058 0.000 0.976 71 Q CA -0.237 55.595 55.803 0.048 0.000 0.881 71 Q CB 0.717 29.474 28.738 0.032 0.000 1.235 71 Q HN 0.306 nan 8.270 nan 0.000 0.419 72 S N 3.510 119.261 115.700 0.085 0.000 2.681 72 S HA 0.226 4.695 4.470 -0.000 0.000 0.313 72 S C -0.106 174.540 174.600 0.076 0.000 1.137 72 S CA -0.658 57.638 58.200 0.160 0.000 1.045 72 S CB -0.533 62.788 63.200 0.201 0.000 1.208 72 S HN 0.608 nan 8.310 nan 0.000 0.523 73 L N 5.486 126.634 121.223 -0.125 0.000 3.048 73 L HA 0.372 4.712 4.340 -0.000 0.000 0.234 73 L C -0.906 175.761 176.870 -0.340 0.000 1.318 73 L CA -0.240 54.493 54.840 -0.177 0.000 1.109 73 L CB -0.308 41.651 42.059 -0.167 0.000 1.480 73 L HN 0.573 nan 8.230 nan 0.000 0.495 74 F N 2.851 122.830 119.950 0.049 0.000 2.451 74 F HA 0.433 4.959 4.527 -0.000 0.000 0.356 74 F C 0.580 176.415 175.800 0.059 0.000 1.178 74 F CA -0.328 57.702 58.000 0.050 0.000 1.210 74 F CB 0.215 39.242 39.000 0.044 0.000 1.504 74 F HN 0.227 nan 8.300 nan 0.000 0.598 75 M N -0.615 119.074 119.600 0.148 0.000 3.012 75 M HA 0.385 4.865 4.480 -0.000 0.000 0.272 75 M C -0.819 175.575 176.300 0.157 0.000 1.187 75 M CA -0.989 54.423 55.300 0.187 0.000 0.813 75 M CB 1.523 34.244 32.600 0.202 0.000 1.626 75 M HN -0.038 nan 8.290 nan 0.000 0.507 76 S N 0.457 116.281 115.700 0.207 0.000 2.558 76 S HA 0.429 4.899 4.470 -0.000 0.000 0.288 76 S C 1.146 175.717 174.600 -0.048 0.000 1.318 76 S CA 0.500 58.698 58.200 -0.003 0.000 1.056 76 S CB 0.974 64.038 63.200 -0.225 0.000 0.853 76 S HN 0.907 nan 8.310 nan 0.000 0.505 77 A N 4.329 127.067 122.820 -0.137 0.000 2.121 77 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 77 A C 2.275 179.696 177.584 -0.272 0.000 1.154 77 A CA 1.548 53.486 52.037 -0.166 0.000 0.679 77 A CB -0.897 17.995 19.000 -0.181 0.000 0.795 77 A HN 0.857 nan 8.150 nan 0.000 0.458 78 S N -0.269 115.173 115.700 -0.429 0.000 2.374 78 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 78 S C 1.319 175.732 174.600 -0.312 0.000 1.037 78 S CA 1.612 59.471 58.200 -0.568 0.000 1.024 78 S CB -0.594 62.198 63.200 -0.680 0.000 0.861 78 S HN 0.694 nan 8.310 nan 0.000 0.456 79 F N 0.681 120.614 119.950 -0.028 0.000 2.748 79 F HA 0.220 4.747 4.527 -0.000 0.000 0.299 79 F C 1.061 176.854 175.800 -0.012 0.000 1.154 79 F CA 0.311 58.319 58.000 0.014 0.000 1.446 79 F CB -0.162 38.842 39.000 0.007 0.000 1.112 79 F HN 0.079 nan 8.300 nan 0.000 0.584 80 L N 0.139 121.399 121.223 0.062 0.000 3.062 80 L HA 0.192 4.532 4.340 -0.000 0.000 0.255 80 L C 1.065 177.886 176.870 -0.082 0.000 1.274 80 L CA -0.066 54.771 54.840 -0.005 0.000 1.047 80 L CB 0.060 42.105 42.059 -0.023 0.000 1.402 80 L HN 0.011 nan 8.230 nan 0.000 0.550 81 Q N -0.360 119.403 119.800 -0.063 0.000 2.319 81 Q HA 0.205 4.545 4.340 -0.000 0.000 0.202 81 Q C 0.167 176.113 176.000 -0.091 0.000 0.896 81 Q CA 0.036 55.798 55.803 -0.069 0.000 0.942 81 Q CB 0.315 29.053 28.738 -0.000 0.000 1.083 81 Q HN 0.400 nan 8.270 nan 0.000 0.510 82 N N 2.938 121.513 118.700 -0.207 0.000 2.454 82 N HA -0.080 4.659 4.740 -0.000 0.000 0.254 82 N C 0.925 176.148 175.510 -0.478 0.000 1.228 82 N CA 0.316 53.105 53.050 -0.434 0.000 0.900 82 N CB 0.824 38.780 38.487 -0.884 0.000 1.089 82 N HN 0.196 nan 8.380 nan 0.000 0.449 83 D N 2.216 122.423 120.400 -0.321 0.000 2.149 83 D HA -0.281 4.359 4.640 -0.000 0.000 0.194 83 D C 1.462 177.691 176.300 -0.118 0.000 1.001 83 D CA 1.885 55.794 54.000 -0.151 0.000 0.849 83 D CB -0.680 40.099 40.800 -0.035 0.000 0.939 83 D HN 0.824 nan 8.370 nan 0.000 0.449 84 Y N -0.778 119.531 120.300 0.015 0.000 2.509 84 Y HA 0.169 4.719 4.550 -0.000 0.000 0.293 84 Y C 1.191 177.094 175.900 0.005 0.000 1.133 84 Y CA 0.640 58.746 58.100 0.010 0.000 1.283 84 Y CB -0.282 38.185 38.460 0.012 0.000 1.001 84 Y HN -0.190 nan 8.280 nan 0.000 0.555 85 D N 0.408 120.734 120.400 -0.125 0.000 2.367 85 D HA 0.062 4.702 4.640 -0.000 0.000 0.207 85 D C 0.043 176.312 176.300 -0.052 0.000 1.034 85 D CA 0.319 54.305 54.000 -0.024 0.000 0.861 85 D CB 0.143 40.897 40.800 -0.077 0.000 0.943 85 D HN 0.320 nan 8.370 nan 0.000 0.515 86 K N 2.206 122.557 120.400 -0.082 0.000 2.298 86 K HA 0.207 4.527 4.320 -0.000 0.000 0.280 86 K C -2.298 174.272 176.600 -0.051 0.000 1.032 86 K CA -1.304 54.937 56.287 -0.077 0.000 0.958 86 K CB 0.893 33.342 32.500 -0.086 0.000 0.978 86 K HN -0.007 nan 8.250 nan 0.000 0.472 87 P HA 0.018 nan 4.420 nan 0.000 0.279 87 P C 0.208 177.480 177.300 -0.046 0.000 1.239 87 P CA -0.378 62.688 63.100 -0.055 0.000 0.789 87 P CB 0.905 32.556 31.700 -0.082 0.000 0.933 88 M N 3.425 123.008 119.600 -0.028 0.000 2.202 88 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 88 M C 1.595 177.882 176.300 -0.021 0.000 1.063 88 M CA 1.504 56.795 55.300 -0.015 0.000 1.097 88 M CB -1.415 31.182 32.600 -0.005 0.000 1.382 88 M HN 0.340 nan 8.290 nan 0.000 0.413 89 I N 0.530 121.074 120.570 -0.043 0.000 2.315 89 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 89 I C 1.868 177.953 176.117 -0.054 0.000 1.125 89 I CA 1.813 63.083 61.300 -0.051 0.000 1.392 89 I CB -0.490 37.457 38.000 -0.088 0.000 1.065 89 I HN 0.461 nan 8.210 nan 0.000 0.424 90 E N -0.022 120.131 120.200 -0.078 0.000 2.051 90 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 90 E C 2.079 178.665 176.600 -0.022 0.000 0.991 90 E CA 1.370 57.710 56.400 -0.101 0.000 0.799 90 E CB -0.095 29.530 29.700 -0.124 0.000 0.748 90 E HN 0.384 nan 8.360 nan 0.000 0.449 91 K N 0.634 121.038 120.400 0.006 0.000 2.097 91 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 91 K C 2.034 178.690 176.600 0.093 0.000 1.049 91 K CA 1.060 57.376 56.287 0.048 0.000 0.933 91 K CB -0.064 32.458 32.500 0.036 0.000 0.717 91 K HN 0.012 nan 8.250 nan 0.000 0.442 92 R N 0.146 120.695 120.500 0.082 0.000 2.073 92 R HA 0.055 4.395 4.340 -0.000 0.000 0.229 92 R C 2.241 178.668 176.300 0.212 0.000 1.120 92 R CA 0.955 57.124 56.100 0.116 0.000 0.967 92 R CB -0.394 29.944 30.300 0.063 0.000 0.862 92 R HN 0.113 nan 8.270 nan 0.000 0.436 93 L N 0.324 121.677 121.223 0.216 0.000 2.093 93 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 93 L C 2.663 179.930 176.870 0.663 0.000 1.085 93 L CA 1.055 56.155 54.840 0.433 0.000 0.755 93 L CB -0.529 41.710 42.059 0.300 0.000 0.904 93 L HN 0.241 nan 8.230 nan 0.000 0.435 94 A N 0.191 123.286 122.820 0.458 0.000 1.877 94 A HA -0.265 4.054 4.320 -0.000 0.000 0.216 94 A C 2.393 180.184 177.584 0.345 0.000 1.186 94 A CA 2.006 54.324 52.037 0.469 0.000 0.620 94 A CB -0.457 18.713 19.000 0.285 0.000 0.822 94 A HN 0.316 nan 8.150 nan 0.000 0.443 95 K N -1.636 118.924 120.400 0.265 0.000 2.057 95 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 95 K C 1.807 178.554 176.600 0.244 0.000 1.049 95 K CA 1.630 58.041 56.287 0.207 0.000 0.931 95 K CB -0.340 32.261 32.500 0.168 0.000 0.714 95 K HN 0.374 nan 8.250 nan 0.000 0.440 96 F N 1.833 121.870 119.950 0.145 0.000 2.069 96 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 96 F C 2.326 178.178 175.800 0.086 0.000 1.113 96 F CA 2.338 60.414 58.000 0.127 0.000 1.214 96 F CB -0.904 38.202 39.000 0.178 0.000 0.978 96 F HN 0.183 nan 8.300 nan 0.000 0.474 97 T N -3.013 111.517 114.554 -0.041 0.000 3.043 97 T HA 0.292 4.642 4.350 -0.000 0.000 0.263 97 T C 1.792 176.468 174.700 -0.041 0.000 1.094 97 T CA 0.775 62.729 62.100 -0.243 0.000 1.127 97 T CB -0.369 68.230 68.868 -0.450 0.000 0.905 97 T HN 0.788 nan 8.240 nan 0.000 0.490 98 G N 0.589 109.423 108.800 0.057 0.000 2.175 98 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.244 98 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.244 98 G C -0.111 174.788 174.900 -0.003 0.000 0.982 98 G CA -0.236 44.869 45.100 0.008 0.000 0.641 98 G HN 0.511 nan 8.290 nan 0.000 0.527 99 F N 1.315 121.269 119.950 0.007 0.000 2.406 99 F HA 0.431 4.958 4.527 -0.000 0.000 0.327 99 F C 1.663 177.534 175.800 0.119 0.000 1.153 99 F CA -0.035 58.011 58.000 0.077 0.000 1.218 99 F CB 0.646 39.752 39.000 0.178 0.000 1.215 99 F HN -0.079 nan 8.300 nan 0.000 0.570 100 D N 0.278 120.815 120.400 0.227 0.000 2.097 100 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 100 D C 0.341 176.748 176.300 0.178 0.000 0.989 100 D CA 1.500 55.589 54.000 0.148 0.000 0.827 100 D CB 0.085 40.939 40.800 0.090 0.000 0.966 100 D HN 0.550 nan 8.370 nan 0.000 0.456 101 E N -1.186 119.150 120.200 0.225 0.000 2.356 101 E HA 0.401 4.751 4.350 -0.000 0.000 0.275 101 E C -1.739 174.920 176.600 0.098 0.000 0.904 101 E CA -0.685 55.798 56.400 0.139 0.000 0.757 101 E CB 2.622 32.374 29.700 0.087 0.000 1.232 101 E HN 0.066 nan 8.360 nan 0.000 0.442 102 C N 3.976 123.239 119.300 -0.061 0.000 2.563 102 C HA 0.796 5.255 4.460 -0.000 0.000 0.314 102 C C -1.596 173.209 174.990 -0.308 0.000 1.199 102 C CA -0.541 58.259 59.018 -0.363 0.000 1.564 102 C CB 0.607 28.028 27.740 -0.532 0.000 2.173 102 C HN 0.690 nan 8.230 nan 0.000 0.485 103 L N 5.857 126.847 121.223 -0.389 0.000 2.381 103 L HA 0.616 4.956 4.340 -0.000 0.000 0.274 103 L C -0.806 175.861 176.870 -0.338 0.000 0.988 103 L CA -0.289 54.376 54.840 -0.292 0.000 0.824 103 L CB 1.480 43.409 42.059 -0.217 0.000 1.263 103 L HN 0.739 nan 8.230 nan 0.000 0.410 104 L N 3.449 124.506 121.223 -0.277 0.000 2.426 104 L HA 0.409 4.749 4.340 -0.000 0.000 0.271 104 L C 0.383 177.136 176.870 -0.194 0.000 1.169 104 L CA 0.359 55.051 54.840 -0.247 0.000 0.836 104 L CB 1.354 43.295 42.059 -0.197 0.000 1.112 104 L HN 0.803 nan 8.230 nan 0.000 0.465 105 S N 0.885 116.487 115.700 -0.163 0.000 2.632 105 S HA 0.315 4.785 4.470 -0.000 0.000 0.289 105 S C 0.143 174.710 174.600 -0.055 0.000 1.115 105 S CA -0.662 57.476 58.200 -0.103 0.000 0.889 105 S CB 1.935 65.079 63.200 -0.093 0.000 1.116 105 S HN 0.629 nan 8.310 nan 0.000 0.486 106 Q N 0.925 120.714 119.800 -0.018 0.000 2.378 106 Q HA 0.219 4.559 4.340 -0.000 0.000 0.205 106 Q C 0.283 176.299 176.000 0.027 0.000 0.954 106 Q CA 0.501 56.307 55.803 0.006 0.000 0.901 106 Q CB 0.177 28.926 28.738 0.019 0.000 0.981 106 Q HN 0.664 nan 8.270 nan 0.000 0.483 107 S N -3.479 112.248 115.700 0.044 0.000 2.587 107 S HA 0.530 5.000 4.470 -0.000 0.000 0.269 107 S C 0.749 175.396 174.600 0.079 0.000 1.154 107 S CA -0.598 57.646 58.200 0.075 0.000 0.824 107 S CB 0.740 64.015 63.200 0.125 0.000 1.118 107 S HN 0.070 nan 8.310 nan 0.000 0.462 108 G N 0.711 109.558 108.800 0.078 0.000 2.442 108 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 108 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 108 G C 1.152 176.112 174.900 0.100 0.000 1.141 108 G CA 0.939 46.069 45.100 0.050 0.000 0.763 108 G HN 0.752 nan 8.290 nan 0.000 0.554 109 W N 1.889 123.199 121.300 0.016 0.000 2.317 109 W HA -0.152 4.508 4.660 -0.000 0.000 0.318 109 W C 1.972 178.524 176.519 0.054 0.000 1.227 109 W CA 1.700 59.087 57.345 0.070 0.000 1.269 109 W CB -0.434 29.090 29.460 0.107 0.000 1.155 109 W HN 0.194 nan 8.180 nan 0.000 0.484 110 N N 0.677 119.574 118.700 0.329 0.000 2.223 110 N HA -0.128 4.611 4.740 -0.000 0.000 0.185 110 N C 1.890 177.421 175.510 0.035 0.000 1.016 110 N CA 2.121 55.289 53.050 0.197 0.000 0.863 110 N CB -1.074 37.514 38.487 0.169 0.000 0.983 110 N HN 0.187 nan 8.380 nan 0.000 0.429 111 A N 1.320 124.139 122.820 -0.002 0.000 1.883 111 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 111 A C 2.080 179.605 177.584 -0.098 0.000 1.186 111 A CA 1.491 53.489 52.037 -0.065 0.000 0.624 111 A CB -0.485 18.474 19.000 -0.069 0.000 0.822 111 A HN 0.225 nan 8.150 nan 0.000 0.444 112 N N -0.003 118.625 118.700 -0.120 0.000 2.106 112 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 112 N C 1.772 177.150 175.510 -0.220 0.000 1.029 112 N CA 1.565 54.506 53.050 -0.181 0.000 0.848 112 N CB -0.690 37.668 38.487 -0.214 0.000 1.007 112 N HN 0.224 nan 8.380 nan 0.000 0.423 113 V N 1.001 120.771 119.914 -0.240 0.000 2.287 113 V HA -0.187 3.932 4.120 -0.000 0.000 0.248 113 V C 2.397 178.437 176.094 -0.090 0.000 1.053 113 V CA 2.146 64.348 62.300 -0.163 0.000 1.027 113 V CB -1.242 30.566 31.823 -0.024 0.000 0.646 113 V HN 0.369 nan 8.190 nan 0.000 0.447 114 G N -0.397 108.362 108.800 -0.069 0.000 2.421 114 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 114 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 114 G C 1.570 176.393 174.900 -0.129 0.000 1.171 114 G CA 1.116 46.171 45.100 -0.075 0.000 0.775 114 G HN 0.430 nan 8.290 nan 0.000 0.543 115 L N 0.499 121.624 121.223 -0.164 0.000 2.017 115 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 115 L C 2.699 179.409 176.870 -0.267 0.000 1.073 115 L CA 1.436 56.136 54.840 -0.234 0.000 0.745 115 L CB -0.571 41.326 42.059 -0.270 0.000 0.894 115 L HN 0.211 nan 8.230 nan 0.000 0.432 116 L N -0.864 120.216 121.223 -0.238 0.000 2.083 116 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 116 L C 2.686 179.445 176.870 -0.185 0.000 1.083 116 L CA 1.586 56.288 54.840 -0.229 0.000 0.752 116 L CB -0.576 41.345 42.059 -0.229 0.000 0.899 116 L HN 0.477 nan 8.230 nan 0.000 0.433 117 Q N -0.426 119.280 119.800 -0.157 0.000 2.135 117 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 117 Q C 1.987 177.903 176.000 -0.141 0.000 0.981 117 Q CA 2.154 57.868 55.803 -0.148 0.000 0.856 117 Q CB 0.046 28.685 28.738 -0.164 0.000 0.902 117 Q HN 0.447 nan 8.270 nan 0.000 0.425 118 T N 1.316 115.786 114.554 -0.141 0.000 2.812 118 T HA -0.073 4.277 4.350 -0.000 0.000 0.264 118 T C 1.714 176.351 174.700 -0.104 0.000 1.042 118 T CA 1.367 63.401 62.100 -0.110 0.000 1.140 118 T CB -0.115 68.689 68.868 -0.106 0.000 0.870 118 T HN 0.571 nan 8.240 nan 0.000 0.445 119 I N -1.658 118.819 120.570 -0.154 0.000 3.860 119 I HA 0.334 4.504 4.170 -0.000 0.000 0.319 119 I C 0.095 176.153 176.117 -0.098 0.000 1.279 119 I CA -0.378 60.846 61.300 -0.128 0.000 1.220 119 I CB -0.225 37.638 38.000 -0.227 0.000 1.027 119 I HN 0.050 nan 8.210 nan 0.000 0.428 120 C N 2.497 121.729 119.300 -0.113 0.000 2.358 120 C HA 0.537 4.997 4.460 -0.000 0.000 0.342 120 C C 0.302 175.247 174.990 -0.075 0.000 1.234 120 C CA -0.416 58.543 59.018 -0.099 0.000 1.969 120 C CB 1.228 28.893 27.740 -0.124 0.000 2.346 120 C HN 0.426 nan 8.230 nan 0.000 0.525 121 Q N 1.486 121.250 119.800 -0.060 0.000 2.241 121 Q HA 0.427 4.767 4.340 -0.000 0.000 0.262 121 Q C -2.519 173.450 176.000 -0.052 0.000 1.014 121 Q CA -1.878 53.897 55.803 -0.046 0.000 0.885 121 Q CB 0.895 29.616 28.738 -0.028 0.000 1.311 121 Q HN 0.416 nan 8.270 nan 0.000 0.461 122 P HA 0.009 nan 4.420 nan 0.000 0.265 122 P C -0.630 176.642 177.300 -0.046 0.000 1.193 122 P CA 0.567 63.642 63.100 -0.042 0.000 0.765 122 P CB 0.157 31.842 31.700 -0.025 0.000 0.823 123 N N -1.784 116.878 118.700 -0.063 0.000 2.828 123 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 123 N C -0.554 174.912 175.510 -0.073 0.000 1.044 123 N CA 0.688 53.697 53.050 -0.068 0.000 0.851 123 N CB -2.067 36.400 38.487 -0.034 0.000 1.136 123 N HN 0.400 nan 8.380 nan 0.000 0.572 124 T N 1.657 116.159 114.554 -0.086 0.000 2.934 124 T HA 0.008 4.358 4.350 -0.000 0.000 0.306 124 T C 0.473 175.082 174.700 -0.151 0.000 1.042 124 T CA -0.084 61.961 62.100 -0.091 0.000 1.145 124 T CB 0.302 69.115 68.868 -0.092 0.000 0.982 124 T HN 0.120 nan 8.240 nan 0.000 0.544 125 N N 2.805 121.421 118.700 -0.141 0.000 2.452 125 N HA 0.171 4.910 4.740 -0.000 0.000 0.266 125 N C -0.745 174.514 175.510 -0.418 0.000 1.175 125 N CA -0.031 52.853 53.050 -0.276 0.000 0.945 125 N CB 0.903 39.239 38.487 -0.252 0.000 1.063 125 N HN 0.265 nan 8.380 nan 0.000 0.472 126 V N 4.375 123.983 119.914 -0.510 0.000 2.350 126 V HA 0.229 4.349 4.120 -0.000 0.000 0.285 126 V C -0.880 174.937 176.094 -0.463 0.000 1.014 126 V CA -0.721 61.326 62.300 -0.422 0.000 0.831 126 V CB 0.212 31.822 31.823 -0.357 0.000 1.000 126 V HN 0.432 nan 8.190 nan 0.000 0.433 127 Y N 5.542 125.828 120.300 -0.023 0.000 2.454 127 Y HA 0.612 5.162 4.550 -0.000 0.000 0.345 127 Y C 0.086 176.049 175.900 0.105 0.000 0.970 127 Y CA -0.546 57.592 58.100 0.063 0.000 1.204 127 Y CB 1.190 39.680 38.460 0.049 0.000 1.122 127 Y HN 0.561 nan 8.280 nan 0.000 0.514 128 I N 3.349 123.916 120.570 -0.005 0.000 2.465 128 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 128 I C -0.426 175.289 176.117 -0.670 0.000 1.014 128 I CA -0.764 60.316 61.300 -0.367 0.000 1.093 128 I CB 1.041 38.474 38.000 -0.946 0.000 1.267 128 I HN 0.542 nan 8.210 nan 0.000 0.431 129 D N 5.284 125.234 120.400 -0.751 0.000 2.455 129 D HA -0.076 4.564 4.640 -0.000 0.000 0.241 129 D C 0.946 177.184 176.300 -0.103 0.000 1.138 129 D CA 0.420 53.889 54.000 -0.886 0.000 0.877 129 D CB 0.770 41.454 40.800 -0.193 0.000 1.187 129 D HN 0.494 nan 8.370 nan 0.000 0.451 130 F N 2.623 122.559 119.950 -0.022 0.000 2.184 130 F HA -0.211 4.316 4.527 -0.000 0.000 0.301 130 F C 1.700 177.510 175.800 0.016 0.000 1.076 130 F CA 1.189 59.267 58.000 0.131 0.000 1.295 130 F CB -0.229 38.738 39.000 -0.055 0.000 1.026 130 F HN 0.416 nan 8.300 nan 0.000 0.494 131 F N -0.726 119.428 119.950 0.339 0.000 2.693 131 F HA 0.391 4.918 4.527 -0.000 0.000 0.303 131 F C 1.282 177.399 175.800 0.529 0.000 1.097 131 F CA -0.157 57.984 58.000 0.236 0.000 1.330 131 F CB -0.834 38.030 39.000 -0.227 0.000 1.067 131 F HN -0.190 nan 8.300 nan 0.000 0.565 132 A N -0.120 123.152 122.820 0.753 0.000 2.466 132 A HA -0.034 4.286 4.320 -0.000 0.000 0.238 132 A C 0.400 178.306 177.584 0.537 0.000 1.074 132 A CA -0.217 52.175 52.037 0.592 0.000 0.774 132 A CB -0.172 18.984 19.000 0.260 0.000 1.015 132 A HN 0.386 nan 8.150 nan 0.000 0.498 133 H N 1.534 120.783 119.070 0.299 0.000 2.972 133 H HA -0.015 4.541 4.556 -0.000 0.000 0.343 133 H C 1.270 176.781 175.328 0.304 0.000 1.054 133 H CA 0.773 56.989 56.048 0.281 0.000 1.412 133 H CB 0.537 30.414 29.762 0.191 0.000 1.385 133 H HN 0.763 nan 8.280 nan 0.000 0.600 134 M N 3.813 123.263 119.600 -0.250 0.000 2.143 134 M HA -0.243 4.237 4.480 -0.000 0.000 0.258 134 M C 2.415 178.636 176.300 -0.132 0.000 1.071 134 M CA 2.186 57.459 55.300 -0.044 0.000 1.088 134 M CB -0.574 32.023 32.600 -0.004 0.000 1.360 134 M HN 0.668 nan 8.290 nan 0.000 0.404 135 S N -0.588 114.979 115.700 -0.223 0.000 2.399 135 S HA -0.151 4.318 4.470 -0.000 0.000 0.231 135 S C 1.908 176.188 174.600 -0.532 0.000 1.022 135 S CA 1.532 59.211 58.200 -0.868 0.000 0.983 135 S CB -1.097 61.785 63.200 -0.531 0.000 0.803 135 S HN 0.636 nan 8.310 nan 0.000 0.480 136 L N -1.059 120.041 121.223 -0.206 0.000 2.044 136 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 136 L C 2.678 179.367 176.870 -0.303 0.000 1.075 136 L CA 1.253 55.947 54.840 -0.245 0.000 0.747 136 L CB -0.630 41.319 42.059 -0.183 0.000 0.903 136 L HN 0.322 nan 8.230 nan 0.000 0.435 137 W N 0.603 121.758 121.300 -0.241 0.000 2.335 137 W HA -0.176 4.484 4.660 -0.000 0.000 0.311 137 W C 2.735 179.053 176.519 -0.335 0.000 1.213 137 W CA 0.881 58.083 57.345 -0.237 0.000 1.274 137 W CB -0.148 29.211 29.460 -0.168 0.000 1.148 137 W HN 0.058 nan 8.180 nan 0.000 0.498 138 E N -0.412 119.655 120.200 -0.221 0.000 2.072 138 E HA -0.122 4.227 4.350 -0.000 0.000 0.191 138 E C 2.425 178.415 176.600 -1.017 0.000 0.985 138 E CA 1.468 57.491 56.400 -0.629 0.000 0.801 138 E CB -1.205 28.153 29.700 -0.570 0.000 0.750 138 E HN 0.358 nan 8.360 nan 0.000 0.452 139 G N 1.596 109.966 108.800 -0.717 0.000 2.513 139 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 139 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 139 G C 1.768 176.461 174.900 -0.346 0.000 1.160 139 G CA 1.798 46.606 45.100 -0.486 0.000 0.767 139 G HN 0.405 nan 8.290 nan 0.000 0.571 140 A N 0.486 123.111 122.820 -0.325 0.000 1.877 140 A HA -0.043 4.276 4.320 -0.000 0.000 0.216 140 A C 2.350 179.821 177.584 -0.188 0.000 1.186 140 A CA 1.970 53.854 52.037 -0.255 0.000 0.620 140 A CB -0.493 18.329 19.000 -0.296 0.000 0.822 140 A HN 0.385 nan 8.150 nan 0.000 0.443 141 R N -1.786 118.597 120.500 -0.196 0.000 2.096 141 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 141 R C 1.863 178.204 176.300 0.068 0.000 1.127 141 R CA 1.742 57.799 56.100 -0.072 0.000 0.968 141 R CB -0.371 29.904 30.300 -0.042 0.000 0.861 141 R HN 0.576 nan 8.270 nan 0.000 0.440 142 Y N -0.289 119.992 120.300 -0.031 0.000 2.293 142 Y HA 0.022 4.571 4.550 -0.000 0.000 0.291 142 Y C 2.177 178.038 175.900 -0.066 0.000 1.137 142 Y CA 0.526 58.609 58.100 -0.027 0.000 1.202 142 Y CB -0.749 37.702 38.460 -0.014 0.000 0.990 142 Y HN 0.173 nan 8.280 nan 0.000 0.537 143 A N -0.335 122.511 122.820 0.043 0.000 2.238 143 A HA 0.015 4.335 4.320 -0.000 0.000 0.208 143 A C 0.851 178.410 177.584 -0.042 0.000 1.177 143 A CA 0.504 52.519 52.037 -0.037 0.000 0.804 143 A CB -0.591 18.355 19.000 -0.091 0.000 0.823 143 A HN 0.518 nan 8.150 nan 0.000 0.482 144 N N -1.722 116.965 118.700 -0.023 0.000 2.741 144 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 144 N C 0.352 175.818 175.510 -0.074 0.000 1.115 144 N CA 0.868 53.898 53.050 -0.033 0.000 0.724 144 N CB -1.753 36.723 38.487 -0.018 0.000 1.090 144 N HN 0.764 nan 8.380 nan 0.000 0.558 145 A N 0.307 123.061 122.820 -0.110 0.000 2.346 145 A HA 0.263 4.583 4.320 -0.000 0.000 0.252 145 A C 0.696 178.158 177.584 -0.203 0.000 1.089 145 A CA -0.079 51.865 52.037 -0.155 0.000 0.797 145 A CB 0.461 19.349 19.000 -0.187 0.000 1.047 145 A HN 0.283 nan 8.150 nan 0.000 0.494 146 Q N 0.413 120.052 119.800 -0.268 0.000 2.377 146 Q HA 0.490 4.829 4.340 -0.000 0.000 0.249 146 Q C -0.344 175.236 176.000 -0.699 0.000 1.005 146 Q CA -0.423 55.131 55.803 -0.414 0.000 0.912 146 Q CB 0.620 29.143 28.738 -0.359 0.000 1.223 146 Q HN 0.824 nan 8.270 nan 0.000 0.459 147 A N 5.120 127.590 122.820 -0.583 0.000 2.320 147 A HA 0.303 4.623 4.320 -0.000 0.000 0.287 147 A C -1.023 176.160 177.584 -0.669 0.000 1.181 147 A CA -0.390 51.306 52.037 -0.570 0.000 0.831 147 A CB 0.296 19.106 19.000 -0.316 0.000 1.102 147 A HN 0.778 nan 8.150 nan 0.000 0.513 148 H N 3.458 122.342 119.070 -0.310 0.000 2.718 148 H HA 0.312 4.868 4.556 -0.000 0.000 0.295 148 H C -2.773 172.475 175.328 -0.133 0.000 1.051 148 H CA -1.969 53.971 56.048 -0.180 0.000 1.260 148 H CB 0.994 30.674 29.762 -0.137 0.000 1.403 148 H HN 0.425 nan 8.280 nan 0.000 0.488 149 P HA 0.080 nan 4.420 nan 0.000 0.276 149 P C -0.353 176.807 177.300 -0.234 0.000 1.230 149 P CA -0.260 62.600 63.100 -0.399 0.000 0.776 149 P CB 0.292 31.400 31.700 -0.986 0.000 0.888 150 F N 0.404 120.217 119.950 -0.229 0.000 2.480 150 F HA 0.627 5.154 4.527 -0.000 0.000 0.329 150 F C 0.135 176.156 175.800 0.370 0.000 1.091 150 F CA -1.767 56.152 58.000 -0.136 0.000 0.972 150 F CB 0.725 39.575 39.000 -0.250 0.000 1.150 150 F HN 0.072 nan 8.300 nan 0.000 0.467 151 M N 2.754 122.915 119.600 0.934 0.000 2.246 151 M HA -0.019 4.461 4.480 -0.000 0.000 0.327 151 M C 0.011 176.641 176.300 0.550 0.000 1.090 151 M CA 0.203 55.951 55.300 0.747 0.000 1.087 151 M CB -0.013 32.912 32.600 0.541 0.000 1.587 151 M HN 0.785 nan 8.290 nan 0.000 0.444 152 H N 4.736 124.027 119.070 0.368 0.000 3.157 152 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 152 H C 0.342 175.770 175.328 0.167 0.000 0.961 152 H CA 1.291 57.468 56.048 0.215 0.000 1.428 152 H CB -0.004 29.863 29.762 0.176 0.000 1.459 152 H HN 0.643 nan 8.280 nan 0.000 0.566 153 N N 2.087 120.678 118.700 -0.181 0.000 2.713 153 N HA -0.307 4.433 4.740 -0.000 0.000 0.251 153 N C -0.648 174.938 175.510 0.128 0.000 1.117 153 N CA 1.040 54.050 53.050 -0.068 0.000 0.770 153 N CB -1.179 37.115 38.487 -0.322 0.000 1.137 153 N HN 0.656 nan 8.380 nan 0.000 0.566 154 N N 0.684 119.559 118.700 0.290 0.000 2.482 154 N HA 0.170 4.910 4.740 -0.000 0.000 0.242 154 N C 0.925 176.535 175.510 0.167 0.000 1.100 154 N CA -0.277 52.922 53.050 0.248 0.000 0.946 154 N CB 0.106 38.791 38.487 0.330 0.000 1.227 154 N HN 0.145 nan 8.380 nan 0.000 0.508 155 C N 1.686 121.018 119.300 0.054 0.000 2.435 155 C HA -0.044 4.416 4.460 -0.000 0.000 0.279 155 C C 1.956 176.922 174.990 -0.041 0.000 1.321 155 C CA 0.198 59.184 59.018 -0.052 0.000 1.752 155 C CB -0.254 27.469 27.740 -0.027 0.000 1.959 155 C HN 0.659 nan 8.230 nan 0.000 0.500 156 D N -0.449 119.971 120.400 0.033 0.000 2.097 156 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 156 D C 1.805 178.154 176.300 0.082 0.000 0.989 156 D CA 1.353 55.382 54.000 0.048 0.000 0.827 156 D CB -0.736 40.101 40.800 0.062 0.000 0.966 156 D HN 0.687 nan 8.370 nan 0.000 0.456 157 H N 0.177 119.257 119.070 0.018 0.000 2.319 157 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 157 H C 2.309 177.613 175.328 -0.041 0.000 1.092 157 H CA 0.818 56.895 56.048 0.049 0.000 1.302 157 H CB -0.022 29.843 29.762 0.170 0.000 1.373 157 H HN 0.006 nan 8.280 nan 0.000 0.497 158 L N 1.540 122.629 121.223 -0.224 0.000 2.042 158 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 158 L C 2.535 179.099 176.870 -0.510 0.000 1.076 158 L CA 1.554 56.053 54.840 -0.567 0.000 0.749 158 L CB -0.582 40.890 42.059 -0.978 0.000 0.893 158 L HN 0.169 nan 8.230 nan 0.000 0.432 159 R N -1.393 118.901 120.500 -0.345 0.000 2.091 159 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 159 R C 2.146 178.198 176.300 -0.412 0.000 1.136 159 R CA 1.834 57.711 56.100 -0.373 0.000 0.959 159 R CB -0.397 29.869 30.300 -0.058 0.000 0.856 159 R HN 0.384 nan 8.270 nan 0.000 0.437 160 M N 0.430 119.908 119.600 -0.202 0.000 2.175 160 M HA -0.120 4.359 4.480 -0.000 0.000 0.264 160 M C 2.314 178.498 176.300 -0.193 0.000 1.063 160 M CA 1.490 56.711 55.300 -0.131 0.000 1.119 160 M CB -0.772 31.835 32.600 0.012 0.000 1.377 160 M HN 0.167 nan 8.290 nan 0.000 0.415 161 L N -0.305 120.784 121.223 -0.223 0.000 2.046 161 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 161 L C 2.410 179.102 176.870 -0.296 0.000 1.077 161 L CA 1.096 55.840 54.840 -0.161 0.000 0.747 161 L CB -0.626 41.381 42.059 -0.087 0.000 0.896 161 L HN 0.209 nan 8.230 nan 0.000 0.432 162 I N -0.779 119.353 120.570 -0.729 0.000 2.315 162 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 162 I C 2.599 178.394 176.117 -0.536 0.000 1.117 162 I CA 1.093 61.885 61.300 -0.847 0.000 1.404 162 I CB -0.378 36.871 38.000 -1.253 0.000 1.071 162 I HN 0.321 nan 8.210 nan 0.000 0.419 163 Q N 0.391 119.854 119.800 -0.562 0.000 2.135 163 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 163 Q C 2.349 178.238 176.000 -0.184 0.000 0.981 163 Q CA 1.635 57.282 55.803 -0.259 0.000 0.856 163 Q CB -0.164 28.480 28.738 -0.156 0.000 0.902 163 Q HN 0.440 nan 8.270 nan 0.000 0.425 164 R N -0.729 119.615 120.500 -0.260 0.000 2.066 164 R HA -0.079 4.261 4.340 -0.000 0.000 0.224 164 R C 1.662 177.718 176.300 -0.407 0.000 1.122 164 R CA 1.069 56.950 56.100 -0.364 0.000 0.974 164 R CB 0.219 30.199 30.300 -0.534 0.000 0.871 164 R HN 0.342 nan 8.270 nan 0.000 0.435 165 H N -1.164 117.853 119.070 -0.088 0.000 2.639 165 H HA 0.289 4.845 4.556 -0.000 0.000 0.267 165 H C 0.944 176.288 175.328 0.027 0.000 0.958 165 H CA 0.848 56.865 56.048 -0.052 0.000 1.221 165 H CB 1.128 30.769 29.762 -0.202 0.000 1.446 165 H HN 0.460 nan 8.280 nan 0.000 0.512 166 G N 1.289 110.160 108.800 0.118 0.000 2.582 166 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.222 166 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.222 166 G C -2.704 172.296 174.900 0.166 0.000 1.311 166 G CA -1.049 44.115 45.100 0.106 0.000 0.915 166 G HN 0.027 nan 8.290 nan 0.000 0.528 167 P HA 0.494 nan 4.420 nan 0.000 0.268 167 P C 0.591 178.005 177.300 0.190 0.000 1.204 167 P CA 1.217 64.408 63.100 0.150 0.000 0.768 167 P CB 1.107 32.867 31.700 0.100 0.000 0.842 168 G N 1.683 110.635 108.800 0.252 0.000 2.682 168 G HA2 0.585 4.545 3.960 -0.000 0.000 0.303 168 G HA3 0.585 4.545 3.960 -0.000 0.000 0.303 168 G C -1.551 173.442 174.900 0.155 0.000 1.341 168 G CA -0.786 44.424 45.100 0.184 0.000 0.784 168 G HN 0.364 nan 8.290 nan 0.000 0.497 169 I N 1.012 121.625 120.570 0.072 0.000 2.315 169 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 169 I C -0.244 175.958 176.117 0.141 0.000 1.006 169 I CA -0.377 60.967 61.300 0.074 0.000 1.265 169 I CB 1.479 39.477 38.000 -0.003 0.000 1.387 169 I HN 0.157 nan 8.210 nan 0.000 0.475 170 I N 7.012 127.685 120.570 0.172 0.000 2.352 170 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 170 I C -0.403 175.812 176.117 0.163 0.000 1.036 170 I CA -0.479 60.939 61.300 0.197 0.000 1.336 170 I CB 1.060 39.137 38.000 0.128 0.000 1.407 170 I HN 0.229 nan 8.210 nan 0.000 0.497 171 V N 7.615 127.628 119.914 0.164 0.000 2.407 171 V HA 0.528 4.648 4.120 -0.000 0.000 0.291 171 V C -0.135 176.036 176.094 0.127 0.000 1.018 171 V CA -0.555 61.789 62.300 0.073 0.000 0.842 171 V CB 1.852 33.623 31.823 -0.085 0.000 0.996 171 V HN 0.562 nan 8.190 nan 0.000 0.426 172 V N 0.859 120.851 119.914 0.131 0.000 3.114 172 V HA 0.751 4.871 4.120 -0.000 0.000 0.308 172 V C -1.083 175.007 176.094 -0.006 0.000 1.168 172 V CA -0.966 61.435 62.300 0.170 0.000 1.015 172 V CB 2.444 34.436 31.823 0.281 0.000 1.050 172 V HN 0.600 nan 8.190 nan 0.000 0.433 173 D N 1.713 121.952 120.400 -0.268 0.000 2.255 173 D HA 0.449 5.089 4.640 -0.000 0.000 0.249 173 D C 1.335 177.397 176.300 -0.397 0.000 1.078 173 D CA 0.495 54.205 54.000 -0.483 0.000 0.896 173 D CB 2.022 42.248 40.800 -0.957 0.000 1.194 173 D HN 0.873 nan 8.370 nan 0.000 0.429 174 S N 1.633 117.218 115.700 -0.191 0.000 2.355 174 S HA -0.044 4.426 4.470 -0.000 0.000 0.222 174 S C 0.902 175.443 174.600 -0.100 0.000 1.031 174 S CA 0.568 58.707 58.200 -0.102 0.000 0.993 174 S CB -0.033 63.114 63.200 -0.088 0.000 0.859 174 S HN 0.478 nan 8.310 nan 0.000 0.453 175 I N 1.019 121.514 120.570 -0.125 0.000 2.466 175 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 175 I C -1.241 174.836 176.117 -0.068 0.000 1.026 175 I CA -0.972 60.303 61.300 -0.042 0.000 1.078 175 I CB 1.760 39.723 38.000 -0.061 0.000 1.249 175 I HN 0.127 nan 8.210 nan 0.000 0.429 176 Y N 3.630 123.965 120.300 0.059 0.000 2.319 176 Y HA 0.015 4.565 4.550 -0.000 0.000 0.328 176 Y C 1.799 177.644 175.900 -0.092 0.000 1.133 176 Y CA 0.174 58.319 58.100 0.073 0.000 1.265 176 Y CB 1.389 39.931 38.460 0.138 0.000 1.218 176 Y HN 0.691 nan 8.280 nan 0.000 0.508 177 S N -0.717 115.012 115.700 0.047 0.000 2.402 177 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 177 S C 1.632 176.075 174.600 -0.262 0.000 1.021 177 S CA 1.500 59.584 58.200 -0.194 0.000 0.974 177 S CB -0.630 62.706 63.200 0.227 0.000 0.800 177 S HN 0.858 nan 8.310 nan 0.000 0.484 178 T N -0.894 113.558 114.554 -0.169 0.000 3.039 178 T HA 0.354 4.704 4.350 -0.000 0.000 0.250 178 T C 1.619 176.184 174.700 -0.225 0.000 1.052 178 T CA 0.105 62.001 62.100 -0.339 0.000 1.125 178 T CB -0.383 68.367 68.868 -0.197 0.000 0.908 178 T HN 0.363 nan 8.240 nan 0.000 0.473 179 L N 0.261 121.390 121.223 -0.156 0.000 2.575 179 L HA 0.462 4.802 4.340 -0.000 0.000 0.228 179 L C 2.070 178.895 176.870 -0.076 0.000 1.075 179 L CA 0.385 55.130 54.840 -0.159 0.000 0.867 179 L CB -0.091 41.782 42.059 -0.311 0.000 1.097 179 L HN 0.548 nan 8.230 nan 0.000 0.485 180 G N 1.295 110.075 108.800 -0.034 0.000 2.155 180 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 180 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 180 G C 0.480 175.409 174.900 0.048 0.000 0.983 180 G CA 0.570 45.664 45.100 -0.010 0.000 0.676 180 G HN 0.406 nan 8.290 nan 0.000 0.528 181 T N -1.155 113.464 114.554 0.108 0.000 2.802 181 T HA 0.608 4.958 4.350 -0.000 0.000 0.305 181 T C 0.563 175.394 174.700 0.218 0.000 1.053 181 T CA -0.225 61.960 62.100 0.142 0.000 1.058 181 T CB 1.852 70.828 68.868 0.181 0.000 0.988 181 T HN 0.490 nan 8.240 nan 0.000 0.539 182 I N 1.191 121.848 120.570 0.144 0.000 2.404 182 I HA 0.510 4.679 4.170 -0.000 0.000 0.293 182 I C 0.708 176.914 176.117 0.149 0.000 0.992 182 I CA -1.339 60.039 61.300 0.131 0.000 1.149 182 I CB 1.574 39.604 38.000 0.050 0.000 1.315 182 I HN 0.905 nan 8.210 nan 0.000 0.446 183 A N 8.185 131.136 122.820 0.218 0.000 2.445 183 A HA 0.367 4.687 4.320 -0.000 0.000 0.242 183 A C -2.123 175.526 177.584 0.109 0.000 1.075 183 A CA -0.997 51.171 52.037 0.218 0.000 0.777 183 A CB -0.402 18.765 19.000 0.278 0.000 1.013 183 A HN 0.513 nan 8.150 nan 0.000 0.493 184 P HA 0.150 nan 4.420 nan 0.000 0.237 184 P C 0.606 177.940 177.300 0.056 0.000 1.788 184 P CA -0.015 63.119 63.100 0.055 0.000 1.061 184 P CB 0.014 31.740 31.700 0.042 0.000 1.967 185 L N 1.186 122.442 121.223 0.054 0.000 2.079 185 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 185 L C 2.569 179.459 176.870 0.032 0.000 1.081 185 L CA 1.826 56.696 54.840 0.050 0.000 0.752 185 L CB -0.935 41.147 42.059 0.038 0.000 0.896 185 L HN 0.166 nan 8.230 nan 0.000 0.433 186 A N -0.255 122.576 122.820 0.020 0.000 1.877 186 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 186 A C 2.273 179.862 177.584 0.008 0.000 1.186 186 A CA 1.900 53.942 52.037 0.008 0.000 0.620 186 A CB -0.528 18.474 19.000 0.002 0.000 0.822 186 A HN 0.448 nan 8.150 nan 0.000 0.443 187 E N -0.320 119.887 120.200 0.011 0.000 2.110 187 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 187 E C 1.932 178.536 176.600 0.007 0.000 0.988 187 E CA 0.966 57.370 56.400 0.007 0.000 0.804 187 E CB -0.195 29.510 29.700 0.007 0.000 0.745 187 E HN 0.639 nan 8.360 nan 0.000 0.458 188 L N 0.000 121.233 121.223 0.016 0.000 2.083 188 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 188 L C 2.464 179.353 176.870 0.032 0.000 1.083 188 L CA 0.631 55.482 54.840 0.018 0.000 0.752 188 L CB -0.345 41.744 42.059 0.051 0.000 0.899 188 L HN 0.091 nan 8.230 nan 0.000 0.433 189 V N 0.211 120.144 119.914 0.032 0.000 2.295 189 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 189 V C 2.270 178.375 176.094 0.018 0.000 1.049 189 V CA 1.885 64.202 62.300 0.029 0.000 1.024 189 V CB -0.651 31.176 31.823 0.006 0.000 0.648 189 V HN 0.498 nan 8.190 nan 0.000 0.447 190 N N 0.262 118.964 118.700 0.004 0.000 2.069 190 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 190 N C 1.737 177.245 175.510 -0.004 0.000 1.031 190 N CA 1.781 54.825 53.050 -0.011 0.000 0.852 190 N CB -0.445 38.032 38.487 -0.017 0.000 1.018 190 N HN 0.441 nan 8.380 nan 0.000 0.423 191 I N 0.210 120.797 120.570 0.029 0.000 2.226 191 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 191 I C 2.452 178.655 176.117 0.144 0.000 1.100 191 I CA 0.878 62.240 61.300 0.104 0.000 1.374 191 I CB -0.316 37.728 38.000 0.072 0.000 1.057 191 I HN 0.089 nan 8.210 nan 0.000 0.413 192 S N 0.608 116.362 115.700 0.089 0.000 2.374 192 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 192 S C 2.038 176.694 174.600 0.094 0.000 1.037 192 S CA 1.605 59.869 58.200 0.106 0.000 1.024 192 S CB -0.109 63.167 63.200 0.127 0.000 0.861 192 S HN 0.339 nan 8.310 nan 0.000 0.456 193 K N 0.475 120.902 120.400 0.045 0.000 2.062 193 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 193 K C 2.282 178.841 176.600 -0.068 0.000 1.051 193 K CA 1.257 57.543 56.287 -0.001 0.000 0.941 193 K CB -0.256 32.228 32.500 -0.026 0.000 0.719 193 K HN 0.480 nan 8.250 nan 0.000 0.440 194 E N -0.239 119.879 120.200 -0.137 0.000 2.209 194 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 194 E C 0.671 176.891 176.600 -0.634 0.000 0.993 194 E CA 1.128 57.281 56.400 -0.413 0.000 0.819 194 E CB 0.159 29.534 29.700 -0.541 0.000 0.745 194 E HN 0.268 nan 8.360 nan 0.000 0.477 195 F N -1.636 118.285 119.950 -0.048 0.000 2.798 195 F HA 0.313 4.840 4.527 -0.000 0.000 0.328 195 F C 0.967 176.752 175.800 -0.026 0.000 1.098 195 F CA 0.182 58.151 58.000 -0.051 0.000 1.172 195 F CB 1.673 40.616 39.000 -0.094 0.000 1.072 195 F HN 0.031 nan 8.300 nan 0.000 0.555 196 G N 1.309 110.176 108.800 0.111 0.000 2.256 196 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.272 196 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.272 196 G C -0.132 174.817 174.900 0.081 0.000 1.076 196 G CA -0.035 45.114 45.100 0.082 0.000 0.882 196 G HN 0.337 nan 8.290 nan 0.000 0.497 197 C N -0.276 119.075 119.300 0.085 0.000 2.345 197 C HA 0.951 5.411 4.460 -0.000 0.000 0.370 197 C C 1.096 176.033 174.990 -0.088 0.000 1.209 197 C CA 0.116 59.161 59.018 0.045 0.000 2.133 197 C CB 1.378 29.166 27.740 0.080 0.000 2.293 197 C HN 1.263 nan 8.230 nan 0.000 0.544 198 A N 0.822 123.537 122.820 -0.174 0.000 2.312 198 A HA 0.765 5.085 4.320 -0.000 0.000 0.328 198 A C -1.069 176.478 177.584 -0.062 0.000 1.158 198 A CA -0.279 51.464 52.037 -0.491 0.000 0.821 198 A CB 0.626 19.446 19.000 -0.299 0.000 1.170 198 A HN 0.774 nan 8.150 nan 0.000 0.490 199 L N 1.904 123.198 121.223 0.119 0.000 2.341 199 L HA 0.686 5.025 4.340 -0.000 0.000 0.278 199 L C -1.039 176.027 176.870 0.327 0.000 1.005 199 L CA -0.446 54.539 54.840 0.242 0.000 0.818 199 L CB 1.442 43.651 42.059 0.251 0.000 1.259 199 L HN 0.679 nan 8.230 nan 0.000 0.418 200 L N 5.971 127.351 121.223 0.261 0.000 2.343 200 L HA 0.697 5.037 4.340 -0.000 0.000 0.278 200 L C -1.489 175.469 176.870 0.148 0.000 0.996 200 L CA -0.570 54.420 54.840 0.251 0.000 0.831 200 L CB 1.740 43.891 42.059 0.153 0.000 1.232 200 L HN 0.443 nan 8.230 nan 0.000 0.413 201 V N 3.798 123.789 119.914 0.128 0.000 2.409 201 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 201 V C -0.459 175.641 176.094 0.010 0.000 1.020 201 V CA -0.653 61.684 62.300 0.061 0.000 0.848 201 V CB 1.626 33.485 31.823 0.060 0.000 0.990 201 V HN 0.630 nan 8.190 nan 0.000 0.430 202 D N 4.058 124.448 120.400 -0.017 0.000 2.380 202 D HA 0.156 4.796 4.640 -0.000 0.000 0.230 202 D C 0.557 176.824 176.300 -0.055 0.000 1.154 202 D CA -0.110 53.869 54.000 -0.034 0.000 0.859 202 D CB 1.123 41.901 40.800 -0.037 0.000 1.045 202 D HN 0.612 nan 8.370 nan 0.000 0.495 203 E N 2.018 122.182 120.200 -0.060 0.000 2.370 203 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 203 E C 1.182 177.761 176.600 -0.036 0.000 1.057 203 E CA -0.120 56.239 56.400 -0.068 0.000 1.011 203 E CB 0.417 30.044 29.700 -0.122 0.000 1.132 203 E HN 0.373 nan 8.360 nan 0.000 0.450 204 S N 0.257 115.917 115.700 -0.066 0.000 2.387 204 S HA -0.175 4.295 4.470 -0.000 0.000 0.230 204 S C 1.177 175.658 174.600 -0.197 0.000 1.035 204 S CA 1.337 59.441 58.200 -0.159 0.000 1.014 204 S CB -0.149 62.857 63.200 -0.324 0.000 0.836 204 S HN 0.512 nan 8.310 nan 0.000 0.466 205 H N -0.379 118.756 119.070 0.108 0.000 2.549 205 H HA 0.270 4.826 4.556 -0.000 0.000 0.279 205 H C 1.798 177.136 175.328 0.018 0.000 1.018 205 H CA 0.608 56.745 56.048 0.148 0.000 1.175 205 H CB 0.417 30.239 29.762 0.100 0.000 1.485 205 H HN 0.410 nan 8.280 nan 0.000 0.543 206 S N -0.554 115.183 115.700 0.061 0.000 2.619 206 S HA 0.079 4.548 4.470 -0.000 0.000 0.238 206 S C 0.518 175.201 174.600 0.138 0.000 1.068 206 S CA -0.493 57.693 58.200 -0.023 0.000 0.926 206 S CB 0.049 63.105 63.200 -0.239 0.000 0.864 206 S HN 0.094 nan 8.310 nan 0.000 0.493 207 L N 3.452 124.756 121.223 0.136 0.000 2.534 207 L HA 0.549 4.888 4.340 -0.000 0.000 0.271 207 L C 1.272 178.351 176.870 0.348 0.000 1.178 207 L CA 1.816 56.786 54.840 0.217 0.000 0.907 207 L CB -0.088 42.096 42.059 0.209 0.000 1.164 207 L HN 0.611 nan 8.230 nan 0.000 0.482 208 G N 2.181 111.191 108.800 0.350 0.000 2.336 208 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.233 208 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.233 208 G C 0.858 175.869 174.900 0.184 0.000 1.053 208 G CA 0.778 46.033 45.100 0.259 0.000 0.625 208 G HN 0.903 nan 8.290 nan 0.000 0.511 209 T N -2.291 112.396 114.554 0.222 0.000 3.051 209 T HA 0.436 4.786 4.350 -0.000 0.000 0.255 209 T C 0.839 175.524 174.700 -0.024 0.000 1.085 209 T CA 1.367 63.544 62.100 0.129 0.000 1.109 209 T CB 0.234 69.196 68.868 0.156 0.000 0.921 209 T HN 0.619 nan 8.240 nan 0.000 0.488 210 H N -0.018 119.074 119.070 0.036 0.000 2.797 210 H HA 0.665 5.221 4.556 -0.000 0.000 0.372 210 H C 0.679 176.006 175.328 -0.001 0.000 1.168 210 H CA 0.078 56.133 56.048 0.010 0.000 1.163 210 H CB 1.473 31.234 29.762 -0.002 0.000 1.778 210 H HN 0.537 nan 8.280 nan 0.000 0.551 211 G N 0.993 109.848 108.800 0.092 0.000 2.795 211 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.664 211 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.664 211 G C -2.691 172.211 174.900 0.002 0.000 1.381 211 G CA -1.001 44.114 45.100 0.024 0.000 0.853 211 G HN 0.625 nan 8.290 nan 0.000 0.545 212 P HA 0.213 nan 4.420 nan 0.000 0.266 212 P C 0.337 177.645 177.300 0.014 0.000 1.215 212 P CA 0.309 63.404 63.100 -0.008 0.000 0.763 212 P CB 0.283 31.969 31.700 -0.023 0.000 0.806 213 N N 3.015 121.755 118.700 0.067 0.000 2.708 213 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 213 N C 0.999 176.663 175.510 0.256 0.000 1.123 213 N CA 1.894 55.037 53.050 0.155 0.000 0.739 213 N CB -1.942 36.675 38.487 0.217 0.000 1.113 213 N HN 0.861 nan 8.380 nan 0.000 0.561 214 G N -1.672 107.221 108.800 0.156 0.000 2.143 214 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 214 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 214 G C 0.996 175.986 174.900 0.151 0.000 0.991 214 G CA 0.877 46.103 45.100 0.210 0.000 0.689 214 G HN 1.123 nan 8.290 nan 0.000 0.522 215 A N -0.616 122.065 122.820 -0.231 0.000 2.172 215 A HA 0.559 4.879 4.320 -0.000 0.000 0.216 215 A C 2.165 179.530 177.584 -0.366 0.000 1.154 215 A CA 2.050 53.631 52.037 -0.760 0.000 0.701 215 A CB -0.262 18.297 19.000 -0.735 0.000 0.789 215 A HN 2.694 nan 8.150 nan 0.000 0.465 216 G N -2.684 106.042 108.800 -0.124 0.000 2.462 216 G HA2 0.075 4.034 3.960 -0.000 0.000 0.685 216 G HA3 0.075 4.034 3.960 -0.000 0.000 0.685 216 G C 0.046 174.929 174.900 -0.029 0.000 1.295 216 G CA -0.234 44.831 45.100 -0.058 0.000 0.941 216 G HN 0.555 nan 8.290 nan 0.000 0.554 217 L N 0.243 121.444 121.223 -0.037 0.000 2.109 217 L HA 0.304 4.644 4.340 -0.000 0.000 0.207 217 L C 2.928 179.782 176.870 -0.026 0.000 1.086 217 L CA 1.840 56.664 54.840 -0.028 0.000 0.760 217 L CB -0.946 41.062 42.059 -0.084 0.000 0.910 217 L HN 0.608 nan 8.230 nan 0.000 0.437 218 L N -1.039 120.164 121.223 -0.033 0.000 2.046 218 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 218 L C 2.591 179.437 176.870 -0.039 0.000 1.077 218 L CA 1.260 56.091 54.840 -0.015 0.000 0.747 218 L CB -0.838 41.245 42.059 0.039 0.000 0.896 218 L HN 0.307 nan 8.230 nan 0.000 0.432 219 A N -0.277 122.505 122.820 -0.064 0.000 1.898 219 A HA -0.252 4.067 4.320 -0.000 0.000 0.216 219 A C 2.239 179.788 177.584 -0.058 0.000 1.181 219 A CA 1.736 53.722 52.037 -0.086 0.000 0.620 219 A CB -0.492 18.422 19.000 -0.143 0.000 0.819 219 A HN 0.466 nan 8.150 nan 0.000 0.442 220 E N -0.186 119.994 120.200 -0.035 0.000 2.085 220 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 220 E C 1.442 178.035 176.600 -0.012 0.000 0.994 220 E CA 1.225 57.619 56.400 -0.010 0.000 0.801 220 E CB -0.164 29.552 29.700 0.026 0.000 0.743 220 E HN 0.627 nan 8.360 nan 0.000 0.453 221 L N -0.615 120.599 121.223 -0.015 0.000 2.592 221 L HA 0.254 4.594 4.340 -0.000 0.000 0.227 221 L C 1.203 178.056 176.870 -0.028 0.000 1.127 221 L CA 0.215 55.046 54.840 -0.015 0.000 0.884 221 L CB 0.293 42.348 42.059 -0.008 0.000 1.065 221 L HN 0.339 nan 8.230 nan 0.000 0.457 222 G N 0.930 109.705 108.800 -0.041 0.000 2.249 222 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 222 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 222 G C 0.548 175.407 174.900 -0.068 0.000 1.036 222 G CA 0.358 45.425 45.100 -0.056 0.000 0.824 222 G HN 0.397 nan 8.290 nan 0.000 0.504 223 L N -0.399 120.784 121.223 -0.067 0.000 2.640 223 L HA 0.118 4.458 4.340 -0.000 0.000 0.230 223 L C 2.669 179.466 176.870 -0.122 0.000 1.123 223 L CA 0.715 55.511 54.840 -0.074 0.000 0.900 223 L CB -0.188 41.849 42.059 -0.037 0.000 1.146 223 L HN 0.242 nan 8.230 nan 0.000 0.484 224 T N 0.037 114.499 114.554 -0.154 0.000 2.649 224 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 224 T C 1.858 176.272 174.700 -0.476 0.000 1.036 224 T CA 1.404 63.325 62.100 -0.299 0.000 1.157 224 T CB -0.170 68.528 68.868 -0.283 0.000 0.861 224 T HN 0.203 nan 8.240 nan 0.000 0.445 225 R N 1.259 121.558 120.500 -0.335 0.000 2.323 225 R HA 0.130 4.470 4.340 -0.000 0.000 0.198 225 R C 1.525 177.647 176.300 -0.297 0.000 0.988 225 R CA 0.472 56.376 56.100 -0.328 0.000 1.041 225 R CB -0.311 29.855 30.300 -0.223 0.000 0.926 225 R HN 0.618 nan 8.270 nan 0.000 0.476 226 E N -0.089 119.956 120.200 -0.258 0.000 2.498 226 E HA 0.128 4.478 4.350 -0.000 0.000 0.203 226 E C -0.451 175.997 176.600 -0.254 0.000 1.013 226 E CA -0.069 56.193 56.400 -0.229 0.000 0.927 226 E CB 1.061 30.678 29.700 -0.138 0.000 1.012 226 E HN -0.128 nan 8.360 nan 0.000 0.482 227 V N 1.164 120.926 119.914 -0.254 0.000 2.459 227 V HA 0.106 4.226 4.120 -0.000 0.000 0.295 227 V C 0.313 176.309 176.094 -0.163 0.000 1.029 227 V CA -0.500 61.743 62.300 -0.096 0.000 0.874 227 V CB 1.370 33.268 31.823 0.125 0.000 0.985 227 V HN 0.178 nan 8.190 nan 0.000 0.438 228 H N 3.446 122.447 119.070 -0.115 0.000 2.372 228 H HA 0.220 4.776 4.556 -0.000 0.000 0.301 228 H C -0.396 174.611 175.328 -0.535 0.000 1.065 228 H CA 1.408 57.175 56.048 -0.468 0.000 1.364 228 H CB 0.018 29.328 29.762 -0.754 0.000 1.406 228 H HN 0.501 nan 8.280 nan 0.000 0.521 229 F N 0.110 120.296 119.950 0.393 0.000 2.569 229 F HA 0.390 4.917 4.527 -0.000 0.000 0.312 229 F C -0.377 175.477 175.800 0.089 0.000 1.109 229 F CA -1.301 56.842 58.000 0.239 0.000 0.919 229 F CB 1.707 40.787 39.000 0.133 0.000 1.211 229 F HN -0.116 nan 8.300 nan 0.000 0.446 230 M N 1.349 120.946 119.600 -0.005 0.000 2.518 230 M HA 0.913 5.393 4.480 -0.000 0.000 0.300 230 M C -1.053 175.303 176.300 0.093 0.000 1.175 230 M CA -0.414 54.807 55.300 -0.132 0.000 0.890 230 M CB 2.674 34.934 32.600 -0.567 0.000 1.710 230 M HN 0.618 nan 8.290 nan 0.000 0.453 231 T N -0.093 114.524 114.554 0.105 0.000 2.901 231 T HA 1.002 5.352 4.350 -0.000 0.000 0.293 231 T C -0.853 173.957 174.700 0.183 0.000 1.084 231 T CA -0.507 61.704 62.100 0.186 0.000 1.008 231 T CB 1.978 70.872 68.868 0.043 0.000 1.170 231 T HN 1.430 nan 8.240 nan 0.000 0.509 232 A N 0.793 123.748 122.820 0.224 0.000 2.577 232 A HA 0.732 5.052 4.320 -0.000 0.000 0.297 232 A C -0.173 177.447 177.584 0.061 0.000 1.060 232 A CA -0.663 51.457 52.037 0.137 0.000 0.697 232 A CB 1.342 20.472 19.000 0.217 0.000 1.281 232 A HN 1.243 nan 8.150 nan 0.000 0.402 233 S N 0.645 116.346 115.700 0.001 0.000 2.562 233 S HA 0.387 4.857 4.470 -0.000 0.000 0.281 233 S C 0.580 175.202 174.600 0.037 0.000 1.333 233 S CA -0.315 57.886 58.200 0.002 0.000 1.052 233 S CB -0.081 63.101 63.200 -0.031 0.000 0.884 233 S HN 0.626 nan 8.310 nan 0.000 0.506 234 L N 3.889 125.136 121.223 0.039 0.000 2.653 234 L HA 0.280 4.620 4.340 -0.000 0.000 0.231 234 L C 1.788 178.770 176.870 0.187 0.000 1.153 234 L CA 0.076 54.969 54.840 0.089 0.000 0.933 234 L CB -0.312 41.741 42.059 -0.010 0.000 1.175 234 L HN 0.803 nan 8.230 nan 0.000 0.473 235 A N -0.733 122.152 122.820 0.107 0.000 2.379 235 A HA 0.137 4.456 4.320 -0.000 0.000 0.236 235 A C 1.470 179.080 177.584 0.042 0.000 1.272 235 A CA 0.121 52.203 52.037 0.074 0.000 0.886 235 A CB -0.031 18.988 19.000 0.032 0.000 0.962 235 A HN 0.064 nan 8.150 nan 0.000 0.504 236 K N -1.018 119.418 120.400 0.060 0.000 4.259 236 K HA 0.198 4.518 4.320 -0.000 0.000 0.182 236 K C 1.555 178.171 176.600 0.026 0.000 1.151 236 K CA 1.028 57.298 56.287 -0.029 0.000 1.809 236 K CB -1.314 31.186 32.500 -0.001 0.000 2.506 236 K HN 0.086 nan 8.250 nan 0.000 0.516 237 T N 1.827 116.490 114.554 0.180 0.000 2.788 237 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 237 T C 1.734 176.482 174.700 0.082 0.000 1.044 237 T CA 1.286 63.491 62.100 0.175 0.000 1.139 237 T CB -0.297 68.722 68.868 0.253 0.000 0.867 237 T HN 0.102 nan 8.240 nan 0.000 0.454 238 F N 1.243 121.248 119.950 0.090 0.000 2.699 238 F HA 0.352 4.879 4.527 -0.000 0.000 0.298 238 F C 1.685 177.544 175.800 0.097 0.000 1.154 238 F CA 0.019 58.067 58.000 0.080 0.000 1.457 238 F CB -0.573 38.481 39.000 0.091 0.000 1.106 238 F HN 0.169 nan 8.300 nan 0.000 0.585 239 A N -0.463 122.485 122.820 0.214 0.000 2.745 239 A HA -0.297 4.023 4.320 -0.000 0.000 0.296 239 A C -0.346 177.378 177.584 0.233 0.000 1.500 239 A CA 0.957 53.086 52.037 0.152 0.000 0.766 239 A CB -2.638 16.424 19.000 0.104 0.000 1.030 239 A HN 0.484 nan 8.150 nan 0.000 0.489 240 Y N -2.084 118.271 120.300 0.092 0.000 2.544 240 Y HA 0.566 5.115 4.550 -0.000 0.000 0.342 240 Y C 0.284 176.206 175.900 0.037 0.000 1.062 240 Y CA -0.873 57.264 58.100 0.062 0.000 1.023 240 Y CB 1.174 39.675 38.460 0.069 0.000 1.308 240 Y HN 0.334 nan 8.280 nan 0.000 0.457 241 R N 3.538 123.745 120.500 -0.487 0.000 3.247 241 R HA 0.620 4.960 4.340 -0.000 0.000 0.212 241 R C -1.218 175.060 176.300 -0.037 0.000 1.604 241 R CA 0.571 56.527 56.100 -0.241 0.000 1.279 241 R CB -0.780 29.326 30.300 -0.324 0.000 1.277 241 R HN 0.675 nan 8.270 nan 0.000 0.669 242 A N 1.092 123.955 122.820 0.072 0.000 2.536 242 A HA 0.772 5.092 4.320 -0.000 0.000 0.293 242 A C -1.047 176.551 177.584 0.024 0.000 1.119 242 A CA -0.386 51.695 52.037 0.073 0.000 0.654 242 A CB 1.311 20.392 19.000 0.136 0.000 1.291 242 A HN 0.579 nan 8.150 nan 0.000 0.439 243 G N -1.839 106.943 108.800 -0.030 0.000 2.708 243 G HA2 0.922 4.882 3.960 -0.000 0.000 0.289 243 G HA3 0.922 4.882 3.960 -0.000 0.000 0.289 243 G C -0.892 173.902 174.900 -0.176 0.000 1.416 243 G CA 0.171 45.232 45.100 -0.066 0.000 0.829 243 G HN 2.172 nan 8.290 nan 0.000 0.480 244 A N -0.586 122.090 122.820 -0.239 0.000 2.574 244 A HA 0.771 5.091 4.320 -0.000 0.000 0.297 244 A C -1.351 175.953 177.584 -0.466 0.000 1.062 244 A CA -0.537 51.192 52.037 -0.514 0.000 0.686 244 A CB 1.238 19.645 19.000 -0.988 0.000 1.285 244 A HN 0.743 nan 8.150 nan 0.000 0.403 245 I N 1.833 122.108 120.570 -0.491 0.000 2.406 245 I HA 0.371 4.540 4.170 -0.000 0.000 0.290 245 I C -0.780 175.139 176.117 -0.330 0.000 0.999 245 I CA -0.320 60.827 61.300 -0.255 0.000 1.124 245 I CB 1.302 39.208 38.000 -0.157 0.000 1.289 245 I HN 0.588 nan 8.210 nan 0.000 0.441 246 W N 5.020 126.230 121.300 -0.150 0.000 2.520 246 W HA 0.518 5.178 4.660 -0.000 0.000 0.323 246 W C -0.818 175.706 176.519 0.007 0.000 1.062 246 W CA -0.518 56.725 57.345 -0.170 0.000 1.215 246 W CB 2.087 31.209 29.460 -0.562 0.000 1.340 246 W HN 0.366 nan 8.180 nan 0.000 0.516 247 C N 2.311 121.859 119.300 0.413 0.000 2.547 247 C HA 0.253 4.713 4.460 -0.000 0.000 0.313 247 C C 0.691 175.925 174.990 0.407 0.000 1.191 247 C CA -0.727 58.554 59.018 0.438 0.000 1.474 247 C CB 1.487 29.438 27.740 0.352 0.000 2.081 247 C HN 0.533 nan 8.230 nan 0.000 0.476 248 N N 2.966 121.812 118.700 0.243 0.000 2.758 248 N HA 0.193 4.933 4.740 -0.000 0.000 0.293 248 N C -0.288 175.211 175.510 -0.018 0.000 1.273 248 N CA 0.119 53.187 53.050 0.030 0.000 1.022 248 N CB -0.235 38.137 38.487 -0.191 0.000 1.334 248 N HN 0.962 nan 8.380 nan 0.000 0.519 249 N N -1.979 116.754 118.700 0.054 0.000 3.395 249 N HA -0.007 4.733 4.740 -0.000 0.000 0.293 249 N C -0.101 175.469 175.510 0.101 0.000 1.489 249 N CA -0.650 52.434 53.050 0.057 0.000 0.871 249 N CB 0.515 39.030 38.487 0.047 0.000 1.649 249 N HN -0.149 nan 8.380 nan 0.000 0.501 250 E N -0.044 120.216 120.200 0.099 0.000 2.465 250 E HA 0.100 4.449 4.350 -0.000 0.000 0.191 250 E C 0.467 177.136 176.600 0.115 0.000 1.053 250 E CA 0.048 56.505 56.400 0.094 0.000 0.869 250 E CB -0.117 29.625 29.700 0.070 0.000 0.977 250 E HN 0.373 nan 8.360 nan 0.000 0.483 251 V N 2.043 122.060 119.914 0.171 0.000 2.392 251 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 251 V C 1.798 177.952 176.094 0.100 0.000 1.059 251 V CA 1.860 64.262 62.300 0.170 0.000 1.051 251 V CB -0.686 31.322 31.823 0.308 0.000 0.658 251 V HN 0.305 nan 8.190 nan 0.000 0.455 252 N N -0.020 118.736 118.700 0.094 0.000 2.520 252 N HA -0.078 4.662 4.740 -0.000 0.000 0.185 252 N C 1.850 177.367 175.510 0.012 0.000 1.068 252 N CA 0.728 53.793 53.050 0.024 0.000 0.911 252 N CB -0.267 38.224 38.487 0.005 0.000 0.961 252 N HN 0.500 nan 8.380 nan 0.000 0.446 253 R N -0.723 119.812 120.500 0.058 0.000 2.148 253 R HA 0.054 4.393 4.340 -0.000 0.000 0.227 253 R C 1.589 177.988 176.300 0.165 0.000 1.103 253 R CA 0.911 57.069 56.100 0.095 0.000 0.983 253 R CB -0.013 30.343 30.300 0.093 0.000 0.874 253 R HN 0.288 nan 8.270 nan 0.000 0.451 254 C N -1.101 118.271 119.300 0.120 0.000 2.535 254 C HA 0.130 4.590 4.460 -0.000 0.000 0.310 254 C C 2.530 177.569 174.990 0.082 0.000 1.344 254 C CA -0.339 58.775 59.018 0.161 0.000 1.831 254 C CB -0.201 27.598 27.740 0.099 0.000 2.284 254 C HN 0.189 nan 8.230 nan 0.000 0.523 255 V N 2.720 122.624 119.914 -0.018 0.000 2.277 255 V HA -0.217 3.903 4.120 -0.000 0.000 0.253 255 V C -0.372 175.615 176.094 -0.179 0.000 1.067 255 V CA 2.552 64.798 62.300 -0.090 0.000 1.047 255 V CB -1.928 29.829 31.823 -0.110 0.000 0.649 255 V HN 0.383 nan 8.190 nan 0.000 0.447 256 P HA -0.094 nan 4.420 nan 0.000 0.225 256 P C 1.030 177.890 177.300 -0.733 0.000 1.148 256 P CA 1.440 64.168 63.100 -0.619 0.000 0.779 256 P CB -0.130 31.006 31.700 -0.941 0.000 0.780 257 F N -2.997 116.887 119.950 -0.110 0.000 2.682 257 F HA 0.317 4.844 4.527 -0.000 0.000 0.308 257 F C 1.774 177.537 175.800 -0.063 0.000 1.093 257 F CA 0.028 57.959 58.000 -0.115 0.000 1.244 257 F CB 0.012 38.954 39.000 -0.096 0.000 1.052 257 F HN -0.182 nan 8.300 nan 0.000 0.573 258 I N -2.080 118.528 120.570 0.062 0.000 3.673 258 I HA 0.032 4.202 4.170 -0.000 0.000 0.281 258 I C 1.173 177.303 176.117 0.023 0.000 1.182 258 I CA 0.110 61.441 61.300 0.053 0.000 1.391 258 I CB 0.053 38.063 38.000 0.017 0.000 1.383 258 I HN -0.128 nan 8.210 nan 0.000 0.456 259 S N 0.819 116.506 115.700 -0.020 0.000 2.515 259 S HA -0.004 4.466 4.470 -0.000 0.000 0.285 259 S C 1.052 175.748 174.600 0.160 0.000 1.265 259 S CA -0.129 58.068 58.200 -0.005 0.000 1.079 259 S CB 0.196 63.373 63.200 -0.039 0.000 0.877 259 S HN 0.147 nan 8.310 nan 0.000 0.493 260 Y N 5.395 125.759 120.300 0.107 0.000 2.145 260 Y HA 0.050 4.600 4.550 -0.000 0.000 0.286 260 Y C -0.491 175.542 175.900 0.221 0.000 1.145 260 Y CA 0.739 58.990 58.100 0.251 0.000 1.148 260 Y CB -2.268 36.333 38.460 0.235 0.000 0.981 260 Y HN 0.584 nan 8.280 nan 0.000 0.507 261 P HA -0.144 nan 4.420 nan 0.000 0.218 261 P C 1.453 178.809 177.300 0.095 0.000 1.148 261 P CA 2.320 65.538 63.100 0.196 0.000 0.822 261 P CB -0.110 31.699 31.700 0.182 0.000 0.784 262 A N -1.197 121.643 122.820 0.033 0.000 1.968 262 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 262 A C 2.128 179.616 177.584 -0.160 0.000 1.169 262 A CA 1.225 53.214 52.037 -0.079 0.000 0.638 262 A CB -1.379 17.542 19.000 -0.132 0.000 0.812 262 A HN 0.121 nan 8.150 nan 0.000 0.446 263 I N -2.410 118.053 120.570 -0.179 0.000 2.235 263 I HA -0.087 4.083 4.170 -0.000 0.000 0.241 263 I C 1.615 177.444 176.117 -0.480 0.000 1.085 263 I CA 1.133 62.158 61.300 -0.459 0.000 1.378 263 I CB -0.163 37.394 38.000 -0.738 0.000 1.076 263 I HN 0.282 nan 8.210 nan 0.000 0.415 264 F N -0.393 119.546 119.950 -0.019 0.000 2.727 264 F HA 0.218 4.745 4.527 -0.000 0.000 0.302 264 F C 1.105 176.908 175.800 0.005 0.000 1.097 264 F CA -0.078 57.910 58.000 -0.019 0.000 1.330 264 F CB 0.331 39.296 39.000 -0.057 0.000 1.084 264 F HN -0.150 nan 8.300 nan 0.000 0.578 265 S N -0.464 115.313 115.700 0.128 0.000 2.503 265 S HA 0.418 4.888 4.470 -0.000 0.000 0.301 265 S C -0.024 174.608 174.600 0.053 0.000 1.087 265 S CA -0.562 57.695 58.200 0.095 0.000 1.042 265 S CB 1.186 64.441 63.200 0.091 0.000 1.043 265 S HN 0.012 nan 8.310 nan 0.000 0.489 266 S N 2.238 117.980 115.700 0.071 0.000 2.568 266 S HA 0.203 4.673 4.470 -0.000 0.000 0.282 266 S C 0.439 175.049 174.600 0.016 0.000 1.338 266 S CA 0.042 58.283 58.200 0.068 0.000 1.045 266 S CB 0.416 63.695 63.200 0.133 0.000 0.873 266 S HN 0.809 nan 8.310 nan 0.000 0.516 267 T N 3.405 117.945 114.554 -0.023 0.000 2.860 267 T HA 0.274 4.623 4.350 -0.000 0.000 0.299 267 T C 0.106 174.755 174.700 -0.085 0.000 1.045 267 T CA -0.633 61.426 62.100 -0.069 0.000 1.071 267 T CB 0.019 68.831 68.868 -0.093 0.000 0.985 267 T HN 0.428 nan 8.240 nan 0.000 0.537 268 L N 4.210 125.378 121.223 -0.092 0.000 2.525 268 L HA 0.149 4.488 4.340 -0.000 0.000 0.278 268 L C 0.256 177.017 176.870 -0.182 0.000 1.218 268 L CA 0.169 54.941 54.840 -0.114 0.000 0.878 268 L CB 0.170 42.168 42.059 -0.102 0.000 1.127 268 L HN 0.496 nan 8.230 nan 0.000 0.492 269 L N 6.246 127.318 121.223 -0.251 0.000 2.436 269 L HA 0.181 4.521 4.340 -0.000 0.000 0.265 269 L C -1.154 175.551 176.870 -0.274 0.000 1.168 269 L CA -1.427 53.241 54.840 -0.287 0.000 0.815 269 L CB 0.102 42.008 42.059 -0.255 0.000 1.109 269 L HN 0.463 nan 8.230 nan 0.000 0.462 270 P HA -0.212 nan 4.420 nan 0.000 0.216 270 P C 1.493 178.762 177.300 -0.053 0.000 1.150 270 P CA 1.607 64.662 63.100 -0.074 0.000 0.843 270 P CB -0.063 31.634 31.700 -0.005 0.000 0.787 271 Y N -0.063 120.216 120.300 -0.034 0.000 2.352 271 Y HA -0.061 4.488 4.550 -0.000 0.000 0.292 271 Y C 1.786 177.658 175.900 -0.047 0.000 1.136 271 Y CA 0.836 58.921 58.100 -0.024 0.000 1.227 271 Y CB -1.569 36.894 38.460 0.005 0.000 0.991 271 Y HN 0.021 nan 8.280 nan 0.000 0.545 272 E N 1.251 121.065 120.200 -0.643 0.000 2.072 272 E HA -0.150 4.199 4.350 -0.000 0.000 0.191 272 E C 2.503 178.862 176.600 -0.402 0.000 0.985 272 E CA 0.992 57.084 56.400 -0.514 0.000 0.801 272 E CB -0.296 29.165 29.700 -0.398 0.000 0.750 272 E HN 0.621 nan 8.360 nan 0.000 0.452 273 A N 1.785 124.442 122.820 -0.273 0.000 1.940 273 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 273 A C 2.431 179.920 177.584 -0.157 0.000 1.176 273 A CA 1.775 53.691 52.037 -0.201 0.000 0.631 273 A CB -0.625 18.288 19.000 -0.144 0.000 0.814 273 A HN 0.291 nan 8.150 nan 0.000 0.446 274 A N -0.491 122.262 122.820 -0.110 0.000 1.902 274 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 274 A C 2.432 179.969 177.584 -0.077 0.000 1.181 274 A CA 1.897 53.898 52.037 -0.060 0.000 0.623 274 A CB -1.415 17.584 19.000 -0.002 0.000 0.818 274 A HN 0.758 nan 8.150 nan 0.000 0.443 275 G N -0.141 108.588 108.800 -0.118 0.000 2.442 275 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 275 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 275 G C 1.523 176.321 174.900 -0.170 0.000 1.141 275 G CA 1.059 46.076 45.100 -0.138 0.000 0.763 275 G HN 0.442 nan 8.290 nan 0.000 0.554 276 L N 0.092 121.172 121.223 -0.238 0.000 2.131 276 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 276 L C 2.869 179.719 176.870 -0.033 0.000 1.092 276 L CA 1.021 55.785 54.840 -0.128 0.000 0.759 276 L CB -0.321 41.637 42.059 -0.169 0.000 0.903 276 L HN 0.325 nan 8.230 nan 0.000 0.435 277 E N -0.573 119.591 120.200 -0.060 0.000 2.077 277 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 277 E C 2.098 178.671 176.600 -0.046 0.000 0.989 277 E CA 1.732 58.109 56.400 -0.039 0.000 0.800 277 E CB -0.123 29.555 29.700 -0.036 0.000 0.746 277 E HN 0.440 nan 8.360 nan 0.000 0.452 278 T N 0.600 115.122 114.554 -0.054 0.000 2.777 278 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 278 T C 2.026 176.658 174.700 -0.114 0.000 1.040 278 T CA 1.617 63.676 62.100 -0.069 0.000 1.141 278 T CB -0.373 68.465 68.868 -0.050 0.000 0.868 278 T HN 0.177 nan 8.240 nan 0.000 0.444 279 T N 2.647 117.141 114.554 -0.100 0.000 2.720 279 T HA -0.094 4.255 4.350 -0.000 0.000 0.268 279 T C 1.885 176.440 174.700 -0.242 0.000 1.037 279 T CA 1.043 63.052 62.100 -0.153 0.000 1.144 279 T CB -0.517 68.329 68.868 -0.037 0.000 0.864 279 T HN 0.142 nan 8.240 nan 0.000 0.444 280 L N 1.378 122.532 121.223 -0.116 0.000 2.046 280 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 280 L C 2.284 179.000 176.870 -0.258 0.000 1.077 280 L CA 1.811 56.536 54.840 -0.190 0.000 0.747 280 L CB -0.672 41.345 42.059 -0.069 0.000 0.896 280 L HN 0.259 nan 8.230 nan 0.000 0.432 281 E N -0.412 119.690 120.200 -0.164 0.000 2.110 281 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 281 E C 2.245 178.763 176.600 -0.138 0.000 0.988 281 E CA 1.700 58.026 56.400 -0.124 0.000 0.804 281 E CB -0.231 29.422 29.700 -0.079 0.000 0.745 281 E HN 0.585 nan 8.360 nan 0.000 0.458 282 I N 0.767 121.221 120.570 -0.193 0.000 2.252 282 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 282 I C 2.301 178.306 176.117 -0.187 0.000 1.102 282 I CA 0.937 62.105 61.300 -0.219 0.000 1.385 282 I CB -0.139 37.623 38.000 -0.397 0.000 1.064 282 I HN 0.095 nan 8.210 nan 0.000 0.414 283 I N 0.602 121.019 120.570 -0.255 0.000 2.226 283 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 283 I C 2.416 178.478 176.117 -0.091 0.000 1.100 283 I CA 1.481 62.643 61.300 -0.229 0.000 1.374 283 I CB -0.349 37.380 38.000 -0.452 0.000 1.057 283 I HN 0.234 nan 8.210 nan 0.000 0.413 284 E N 0.334 120.475 120.200 -0.098 0.000 2.160 284 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 284 E C 2.052 178.677 176.600 0.041 0.000 0.991 284 E CA 1.737 58.159 56.400 0.037 0.000 0.810 284 E CB -0.076 29.635 29.700 0.019 0.000 0.742 284 E HN 0.528 nan 8.360 nan 0.000 0.466 285 S N -0.310 115.389 115.700 -0.002 0.000 2.556 285 S HA 0.240 4.710 4.470 -0.000 0.000 0.216 285 S C 1.378 175.986 174.600 0.012 0.000 0.970 285 S CA 0.084 58.290 58.200 0.009 0.000 0.912 285 S CB 0.750 63.950 63.200 0.001 0.000 0.790 285 S HN 0.175 nan 8.310 nan 0.000 0.504 286 A N 1.567 124.390 122.820 0.005 0.000 2.728 286 A HA 0.268 4.587 4.320 -0.000 0.000 0.258 286 A C 1.023 178.623 177.584 0.027 0.000 1.454 286 A CA -0.164 51.881 52.037 0.013 0.000 1.146 286 A CB -0.593 18.406 19.000 -0.003 0.000 0.985 286 A HN 0.331 nan 8.150 nan 0.000 0.603 287 D N 1.516 121.932 120.400 0.028 0.000 2.123 287 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 287 D C 2.040 178.357 176.300 0.029 0.000 0.992 287 D CA 1.722 55.739 54.000 0.027 0.000 0.833 287 D CB -0.090 40.726 40.800 0.026 0.000 0.954 287 D HN 0.727 nan 8.370 nan 0.000 0.455 288 N N 1.514 120.233 118.700 0.031 0.000 2.069 288 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 288 N C 1.666 177.211 175.510 0.058 0.000 1.031 288 N CA 1.097 54.169 53.050 0.035 0.000 0.852 288 N CB -0.674 37.826 38.487 0.022 0.000 1.018 288 N HN 0.207 nan 8.380 nan 0.000 0.423 289 R N 0.226 120.761 120.500 0.058 0.000 2.092 289 R HA 0.114 4.454 4.340 -0.000 0.000 0.231 289 R C 2.586 178.941 176.300 0.091 0.000 1.119 289 R CA 0.855 57.007 56.100 0.088 0.000 0.970 289 R CB -0.179 30.166 30.300 0.076 0.000 0.864 289 R HN 0.328 nan 8.270 nan 0.000 0.440 290 R N 0.522 121.052 120.500 0.049 0.000 2.075 290 R HA -0.147 4.192 4.340 -0.000 0.000 0.232 290 R C 2.365 178.660 176.300 -0.008 0.000 1.126 290 R CA 1.370 57.474 56.100 0.007 0.000 0.963 290 R CB -0.132 30.161 30.300 -0.012 0.000 0.858 290 R HN 0.302 nan 8.270 nan 0.000 0.435 291 Q N -0.513 119.300 119.800 0.022 0.000 2.079 291 Q HA -0.221 4.118 4.340 -0.000 0.000 0.200 291 Q C 1.951 177.979 176.000 0.045 0.000 0.974 291 Q CA 1.711 57.526 55.803 0.020 0.000 0.840 291 Q CB -0.022 28.736 28.738 0.034 0.000 0.898 291 Q HN 0.392 nan 8.270 nan 0.000 0.430 292 H N -0.041 119.026 119.070 -0.004 0.000 2.353 292 H HA -0.155 4.400 4.556 -0.000 0.000 0.300 292 H C 1.824 177.155 175.328 0.005 0.000 1.090 292 H CA 1.702 57.753 56.048 0.005 0.000 1.327 292 H CB -0.216 29.555 29.762 0.015 0.000 1.383 292 H HN 0.274 nan 8.280 nan 0.000 0.508 293 L N 0.599 121.804 121.223 -0.031 0.000 2.012 293 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 293 L C 2.003 178.805 176.870 -0.114 0.000 1.073 293 L CA 2.466 57.258 54.840 -0.080 0.000 0.748 293 L CB -1.060 41.001 42.059 0.003 0.000 0.891 293 L HN 0.413 nan 8.230 nan 0.000 0.431 294 D N -0.915 119.425 120.400 -0.100 0.000 2.104 294 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 294 D C 2.282 178.530 176.300 -0.086 0.000 0.994 294 D CA 1.601 55.541 54.000 -0.100 0.000 0.830 294 D CB 0.021 40.761 40.800 -0.100 0.000 0.959 294 D HN 0.319 nan 8.370 nan 0.000 0.452 295 R N -0.823 119.620 120.500 -0.096 0.000 2.066 295 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 295 R C 2.349 178.580 176.300 -0.116 0.000 1.131 295 R CA 1.177 57.225 56.100 -0.087 0.000 0.955 295 R CB -0.198 30.064 30.300 -0.063 0.000 0.851 295 R HN 0.285 nan 8.270 nan 0.000 0.432 296 M N 0.258 119.734 119.600 -0.206 0.000 2.159 296 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 296 M C 2.420 178.665 176.300 -0.091 0.000 1.063 296 M CA 1.498 56.691 55.300 -0.178 0.000 1.110 296 M CB -1.020 31.413 32.600 -0.278 0.000 1.374 296 M HN 0.197 nan 8.290 nan 0.000 0.411 297 A N -0.066 122.705 122.820 -0.081 0.000 1.877 297 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 297 A C 2.400 179.965 177.584 -0.032 0.000 1.186 297 A CA 1.893 53.904 52.037 -0.044 0.000 0.620 297 A CB -0.723 18.252 19.000 -0.041 0.000 0.822 297 A HN 0.469 nan 8.150 nan 0.000 0.443 298 R N -0.129 120.349 120.500 -0.037 0.000 2.081 298 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 298 R C 2.143 178.430 176.300 -0.021 0.000 1.131 298 R CA 1.855 57.940 56.100 -0.024 0.000 0.960 298 R CB -0.240 30.046 30.300 -0.024 0.000 0.856 298 R HN 0.529 nan 8.270 nan 0.000 0.436 299 K N 0.165 120.549 120.400 -0.027 0.000 2.032 299 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 299 K C 2.062 178.654 176.600 -0.014 0.000 1.048 299 K CA 1.397 57.672 56.287 -0.019 0.000 0.927 299 K CB -0.261 32.226 32.500 -0.022 0.000 0.712 299 K HN 0.103 nan 8.250 nan 0.000 0.441 300 L N 1.629 122.843 121.223 -0.015 0.000 2.046 300 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 300 L C 2.136 178.999 176.870 -0.011 0.000 1.077 300 L CA 1.593 56.428 54.840 -0.008 0.000 0.747 300 L CB -0.275 41.783 42.059 -0.001 0.000 0.896 300 L HN 0.049 nan 8.230 nan 0.000 0.432 301 R N -0.584 119.908 120.500 -0.013 0.000 2.073 301 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 301 R C 2.299 178.589 176.300 -0.016 0.000 1.134 301 R CA 1.957 58.049 56.100 -0.014 0.000 0.952 301 R CB -0.580 29.714 30.300 -0.011 0.000 0.850 301 R HN 0.396 nan 8.270 nan 0.000 0.433 302 I N 0.034 120.596 120.570 -0.014 0.000 2.179 302 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 302 I C 2.601 178.708 176.117 -0.016 0.000 1.088 302 I CA 1.563 62.855 61.300 -0.013 0.000 1.357 302 I CB -0.704 37.290 38.000 -0.010 0.000 1.051 302 I HN 0.320 nan 8.210 nan 0.000 0.409 303 G N 0.922 109.713 108.800 -0.014 0.000 2.440 303 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 303 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 303 G C 1.688 176.573 174.900 -0.026 0.000 1.154 303 G CA 0.642 45.733 45.100 -0.015 0.000 0.767 303 G HN 0.280 nan 8.290 nan 0.000 0.552 304 L N 0.436 121.639 121.223 -0.034 0.000 2.131 304 L HA 0.015 4.355 4.340 -0.000 0.000 0.206 304 L C 3.123 179.955 176.870 -0.064 0.000 1.087 304 L CA 0.827 55.633 54.840 -0.058 0.000 0.767 304 L CB -0.333 41.689 42.059 -0.062 0.000 0.917 304 L HN 0.143 nan 8.230 nan 0.000 0.441 305 S N -0.354 115.320 115.700 -0.044 0.000 2.399 305 S HA -0.226 4.243 4.470 -0.000 0.000 0.231 305 S C 1.929 176.507 174.600 -0.036 0.000 1.022 305 S CA 1.197 59.374 58.200 -0.038 0.000 0.983 305 S CB -0.186 62.999 63.200 -0.025 0.000 0.803 305 S HN 0.437 nan 8.310 nan 0.000 0.480 306 Q N 0.395 120.175 119.800 -0.033 0.000 2.226 306 Q HA 0.006 4.346 4.340 -0.000 0.000 0.204 306 Q C 1.701 177.679 176.000 -0.038 0.000 0.975 306 Q CA 0.875 56.660 55.803 -0.029 0.000 0.866 306 Q CB -0.325 28.400 28.738 -0.022 0.000 0.915 306 Q HN 0.514 nan 8.270 nan 0.000 0.440 307 L N -1.057 120.134 121.223 -0.054 0.000 2.552 307 L HA 0.062 4.402 4.340 -0.000 0.000 0.227 307 L C 1.254 178.080 176.870 -0.074 0.000 1.146 307 L CA 0.543 55.341 54.840 -0.071 0.000 0.858 307 L CB -0.205 41.794 42.059 -0.099 0.000 0.969 307 L HN 0.413 nan 8.230 nan 0.000 0.451 308 G N 0.203 108.968 108.800 -0.059 0.000 2.157 308 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 308 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 308 G C 0.171 175.042 174.900 -0.048 0.000 0.979 308 G CA -0.342 44.732 45.100 -0.044 0.000 0.650 308 G HN 0.207 nan 8.290 nan 0.000 0.529 309 L N 1.643 122.814 121.223 -0.087 0.000 2.397 309 L HA 0.370 4.710 4.340 -0.000 0.000 0.271 309 L C 0.966 177.810 176.870 -0.043 0.000 1.148 309 L CA -0.183 54.596 54.840 -0.103 0.000 0.825 309 L CB 0.832 42.767 42.059 -0.206 0.000 1.117 309 L HN 0.100 nan 8.230 nan 0.000 0.456 310 T N 4.692 119.245 114.554 -0.003 0.000 2.750 310 T HA 0.269 4.619 4.350 -0.000 0.000 0.286 310 T C 0.108 174.804 174.700 -0.006 0.000 0.911 310 T CA 0.009 62.113 62.100 0.007 0.000 1.130 310 T CB -0.222 68.666 68.868 0.032 0.000 0.873 310 T HN 0.177 nan 8.240 nan 0.000 0.536 311 I N 4.359 124.918 120.570 -0.017 0.000 2.464 311 I HA 0.307 4.477 4.170 -0.000 0.000 0.277 311 I C 1.148 177.253 176.117 -0.020 0.000 1.040 311 I CA -0.425 60.863 61.300 -0.021 0.000 1.153 311 I CB 1.172 39.156 38.000 -0.025 0.000 1.274 311 I HN 0.592 nan 8.210 nan 0.000 0.469 312 R N 1.621 122.104 120.500 -0.029 0.000 2.240 312 R HA 0.039 4.378 4.340 -0.000 0.000 0.203 312 R C 1.126 177.416 176.300 -0.017 0.000 1.011 312 R CA 0.153 56.236 56.100 -0.029 0.000 1.007 312 R CB 0.306 30.571 30.300 -0.059 0.000 0.911 312 R HN 0.545 nan 8.270 nan 0.000 0.468 313 S N 1.133 116.822 115.700 -0.019 0.000 2.558 313 S HA -0.089 4.381 4.470 -0.000 0.000 0.287 313 S C 0.422 175.026 174.600 0.006 0.000 1.321 313 S CA 0.320 58.517 58.200 -0.006 0.000 1.048 313 S CB 0.496 63.688 63.200 -0.012 0.000 0.844 313 S HN 0.280 nan 8.310 nan 0.000 0.512 314 E N 1.623 121.835 120.200 0.020 0.000 2.812 314 E HA 0.218 4.568 4.350 -0.000 0.000 0.211 314 E C -0.234 176.394 176.600 0.046 0.000 0.986 314 E CA -0.284 56.134 56.400 0.029 0.000 1.119 314 E CB 0.785 30.507 29.700 0.036 0.000 1.046 314 E HN 0.638 nan 8.360 nan 0.000 0.474 315 S N -0.199 115.520 115.700 0.033 0.000 2.973 315 S HA 0.078 4.548 4.470 -0.000 0.000 0.317 315 S C 0.625 175.224 174.600 -0.001 0.000 1.196 315 S CA -0.775 57.453 58.200 0.046 0.000 0.894 315 S CB 0.768 63.989 63.200 0.035 0.000 1.292 315 S HN 0.022 nan 8.310 nan 0.000 0.614 316 Q N 0.298 120.074 119.800 -0.040 0.000 2.444 316 Q HA 0.247 4.587 4.340 -0.000 0.000 0.206 316 Q C -0.017 175.965 176.000 -0.030 0.000 0.948 316 Q CA 0.519 56.283 55.803 -0.065 0.000 0.946 316 Q CB -0.497 28.151 28.738 -0.151 0.000 1.027 316 Q HN 0.731 nan 8.270 nan 0.000 0.513 317 I N 2.560 123.106 120.570 -0.040 0.000 2.312 317 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 317 I C -0.526 175.581 176.117 -0.015 0.000 1.008 317 I CA -0.767 60.527 61.300 -0.010 0.000 1.226 317 I CB 1.155 39.115 38.000 -0.068 0.000 1.371 317 I HN -0.025 nan 8.210 nan 0.000 0.468 318 I N 5.669 126.242 120.570 0.005 0.000 2.389 318 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 318 I C 0.546 176.662 176.117 -0.003 0.000 0.999 318 I CA -0.481 60.819 61.300 -0.001 0.000 1.129 318 I CB 1.372 39.380 38.000 0.013 0.000 1.288 318 I HN 0.559 nan 8.210 nan 0.000 0.444 319 G N 7.175 115.963 108.800 -0.021 0.000 2.377 319 G HA2 0.582 4.542 3.960 -0.000 0.000 0.316 319 G HA3 0.582 4.542 3.960 -0.000 0.000 0.316 319 G C -0.380 174.534 174.900 0.023 0.000 1.115 319 G CA -0.465 44.625 45.100 -0.017 0.000 0.952 319 G HN 0.499 nan 8.290 nan 0.000 0.441 320 L N 2.501 123.765 121.223 0.068 0.000 2.315 320 L HA 0.229 4.569 4.340 -0.000 0.000 0.283 320 L C 0.348 177.312 176.870 0.155 0.000 1.089 320 L CA -0.189 54.736 54.840 0.142 0.000 0.833 320 L CB 0.846 43.036 42.059 0.217 0.000 1.170 320 L HN 0.508 nan 8.230 nan 0.000 0.442 321 E N 2.141 122.448 120.200 0.178 0.000 2.044 321 E HA 0.109 4.459 4.350 -0.000 0.000 0.282 321 E C 0.376 177.044 176.600 0.114 0.000 1.031 321 E CA -0.149 56.327 56.400 0.127 0.000 0.824 321 E CB 0.808 30.571 29.700 0.105 0.000 1.076 321 E HN 0.615 nan 8.360 nan 0.000 0.395 322 T N 0.163 114.710 114.554 -0.011 0.000 3.174 322 T HA 0.335 4.685 4.350 -0.000 0.000 0.269 322 T C 1.103 175.655 174.700 -0.247 0.000 1.017 322 T CA -0.020 61.939 62.100 -0.235 0.000 0.899 322 T CB 0.371 69.060 68.868 -0.298 0.000 1.077 322 T HN 0.608 nan 8.240 nan 0.000 0.552 323 G N 3.025 111.811 108.800 -0.023 0.000 2.622 323 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.307 323 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.307 323 G C -0.191 174.724 174.900 0.026 0.000 1.226 323 G CA 0.396 45.554 45.100 0.097 0.000 0.997 323 G HN 1.027 nan 8.290 nan 0.000 0.551 324 D N 0.525 120.961 120.400 0.060 0.000 2.360 324 D HA 0.466 5.106 4.640 -0.000 0.000 0.242 324 D C 1.265 177.528 176.300 -0.062 0.000 1.184 324 D CA 0.453 54.461 54.000 0.013 0.000 0.930 324 D CB 0.553 41.385 40.800 0.053 0.000 1.161 324 D HN 0.644 nan 8.370 nan 0.000 0.447 325 E N -0.749 119.411 120.200 -0.066 0.000 2.077 325 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 325 E C 1.938 178.472 176.600 -0.111 0.000 0.989 325 E CA 0.471 56.814 56.400 -0.095 0.000 0.800 325 E CB 0.018 29.649 29.700 -0.115 0.000 0.746 325 E HN 0.323 nan 8.360 nan 0.000 0.452 326 R N 1.166 121.610 120.500 -0.093 0.000 2.073 326 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 326 R C 1.960 178.192 176.300 -0.113 0.000 1.134 326 R CA 1.075 57.124 56.100 -0.085 0.000 0.952 326 R CB -0.679 29.591 30.300 -0.051 0.000 0.850 326 R HN 0.261 nan 8.270 nan 0.000 0.433 327 N N -0.325 118.287 118.700 -0.146 0.000 2.166 327 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 327 N C 1.088 176.379 175.510 -0.365 0.000 1.019 327 N CA 1.730 54.613 53.050 -0.278 0.000 0.856 327 N CB 0.099 38.287 38.487 -0.499 0.000 0.993 327 N HN 0.142 nan 8.380 nan 0.000 0.426 328 T N 0.720 115.101 114.554 -0.288 0.000 2.788 328 T HA -0.136 4.213 4.350 -0.000 0.000 0.268 328 T C 1.625 176.187 174.700 -0.230 0.000 1.044 328 T CA 0.990 62.934 62.100 -0.261 0.000 1.139 328 T CB -0.184 68.592 68.868 -0.154 0.000 0.867 328 T HN 0.405 nan 8.240 nan 0.000 0.454 329 E N 0.988 121.080 120.200 -0.180 0.000 2.110 329 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 329 E C 2.072 178.571 176.600 -0.167 0.000 0.988 329 E CA 1.053 57.368 56.400 -0.142 0.000 0.804 329 E CB 0.056 29.693 29.700 -0.104 0.000 0.745 329 E HN 0.439 nan 8.360 nan 0.000 0.458 330 K N -0.088 120.186 120.400 -0.210 0.000 2.025 330 K HA -0.105 4.214 4.320 -0.000 0.000 0.207 330 K C 2.187 178.485 176.600 -0.502 0.000 1.049 330 K CA 1.432 57.589 56.287 -0.216 0.000 0.933 330 K CB -0.058 32.381 32.500 -0.100 0.000 0.714 330 K HN 0.020 nan 8.250 nan 0.000 0.438 331 V N 1.699 121.118 119.914 -0.825 0.000 2.295 331 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 331 V C 2.460 178.303 176.094 -0.418 0.000 1.049 331 V CA 1.772 63.470 62.300 -1.004 0.000 1.024 331 V CB -0.590 30.699 31.823 -0.889 0.000 0.648 331 V HN 0.339 nan 8.190 nan 0.000 0.447 332 R N 0.164 120.493 120.500 -0.284 0.000 2.080 332 R HA -0.221 4.119 4.340 -0.000 0.000 0.236 332 R C 2.080 178.280 176.300 -0.167 0.000 1.137 332 R CA 2.331 58.325 56.100 -0.178 0.000 0.943 332 R CB -0.498 29.723 30.300 -0.131 0.000 0.846 332 R HN 0.488 nan 8.270 nan 0.000 0.431 333 D N -0.566 119.754 120.400 -0.133 0.000 2.144 333 D HA -0.189 4.450 4.640 -0.000 0.000 0.199 333 D C 1.601 177.875 176.300 -0.043 0.000 0.984 333 D CA 1.148 55.099 54.000 -0.082 0.000 0.834 333 D CB -0.389 40.390 40.800 -0.035 0.000 0.955 333 D HN 0.314 nan 8.370 nan 0.000 0.465 334 Y N 1.039 121.269 120.300 -0.116 0.000 2.163 334 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 334 Y C 2.239 178.118 175.900 -0.035 0.000 1.136 334 Y CA 1.303 59.401 58.100 -0.004 0.000 1.147 334 Y CB -0.263 38.280 38.460 0.138 0.000 0.987 334 Y HN -0.094 nan 8.280 nan 0.000 0.509 335 L N -0.088 121.179 121.223 0.074 0.000 2.046 335 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 335 L C 2.326 179.061 176.870 -0.226 0.000 1.077 335 L CA 1.792 56.623 54.840 -0.014 0.000 0.747 335 L CB -0.540 41.512 42.059 -0.011 0.000 0.896 335 L HN 0.283 nan 8.230 nan 0.000 0.432 336 E N -0.765 119.195 120.200 -0.399 0.000 2.106 336 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 336 E C 2.329 178.728 176.600 -0.335 0.000 0.984 336 E CA 1.237 57.180 56.400 -0.762 0.000 0.806 336 E CB -0.062 29.121 29.700 -0.862 0.000 0.750 336 E HN 0.281 nan 8.360 nan 0.000 0.458 337 S N 0.899 116.470 115.700 -0.216 0.000 2.399 337 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 337 S C 1.293 175.811 174.600 -0.136 0.000 1.022 337 S CA 1.297 59.411 58.200 -0.144 0.000 0.983 337 S CB -0.120 62.974 63.200 -0.175 0.000 0.803 337 S HN 0.184 nan 8.310 nan 0.000 0.480 338 N N 0.206 118.797 118.700 -0.182 0.000 2.268 338 N HA 0.334 5.074 4.740 -0.000 0.000 0.204 338 N C 0.680 176.182 175.510 -0.013 0.000 1.124 338 N CA 0.555 53.534 53.050 -0.118 0.000 0.838 338 N CB 0.747 39.129 38.487 -0.175 0.000 0.994 338 N HN 0.409 nan 8.380 nan 0.000 0.489 339 G N -0.261 108.560 108.800 0.035 0.000 2.149 339 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.235 339 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.235 339 G C -0.451 174.575 174.900 0.209 0.000 1.018 339 G CA -0.087 45.121 45.100 0.181 0.000 0.728 339 G HN 0.173 nan 8.290 nan 0.000 0.508 340 V N 0.485 120.444 119.914 0.076 0.000 2.350 340 V HA 0.649 4.769 4.120 -0.000 0.000 0.285 340 V C -0.474 175.607 176.094 -0.022 0.000 1.014 340 V CA -0.685 61.671 62.300 0.094 0.000 0.831 340 V CB 1.161 33.020 31.823 0.061 0.000 1.000 340 V HN 0.230 nan 8.190 nan 0.000 0.433 341 F N 3.640 123.623 119.950 0.056 0.000 2.311 341 F HA 0.703 5.230 4.527 -0.000 0.000 0.371 341 F C 0.971 176.815 175.800 0.074 0.000 1.083 341 F CA -0.332 57.702 58.000 0.057 0.000 1.113 341 F CB 1.519 40.547 39.000 0.046 0.000 1.349 341 F HN 0.568 nan 8.300 nan 0.000 0.470 342 G N 0.667 109.562 108.800 0.159 0.000 2.568 342 G HA2 0.504 4.463 3.960 -0.000 0.000 0.293 342 G HA3 0.504 4.463 3.960 -0.000 0.000 0.293 342 G C -0.872 174.139 174.900 0.185 0.000 1.347 342 G CA -0.678 44.522 45.100 0.166 0.000 1.039 342 G HN 0.387 nan 8.290 nan 0.000 0.523 343 S N -0.743 115.089 115.700 0.221 0.000 2.456 343 S HA 0.380 4.850 4.470 -0.000 0.000 0.316 343 S C -0.069 174.701 174.600 0.284 0.000 1.089 343 S CA -0.411 57.937 58.200 0.246 0.000 1.101 343 S CB 1.581 64.980 63.200 0.333 0.000 0.995 343 S HN 0.436 nan 8.310 nan 0.000 0.468 344 V N 4.793 124.803 119.914 0.161 0.000 2.446 344 V HA 0.155 4.275 4.120 -0.000 0.000 0.276 344 V C -0.612 175.556 176.094 0.123 0.000 1.030 344 V CA 0.306 62.693 62.300 0.145 0.000 1.033 344 V CB -0.671 31.197 31.823 0.076 0.000 0.993 344 V HN 0.700 nan 8.190 nan 0.000 0.477 345 F N 5.428 125.429 119.950 0.086 0.000 2.334 345 F HA 0.524 5.051 4.527 -0.000 0.000 0.367 345 F C 0.703 176.556 175.800 0.089 0.000 1.115 345 F CA -0.433 57.628 58.000 0.101 0.000 1.116 345 F CB 0.894 39.956 39.000 0.104 0.000 1.230 345 F HN 0.685 nan 8.300 nan 0.000 0.484 346 C N 2.067 121.467 119.300 0.166 0.000 3.119 346 C HA 0.814 5.274 4.460 -0.000 0.000 0.359 346 C C 0.082 175.162 174.990 0.150 0.000 1.486 346 C CA -1.638 57.465 59.018 0.143 0.000 1.556 346 C CB 1.405 29.210 27.740 0.108 0.000 2.063 346 C HN 0.865 nan 8.230 nan 0.000 0.454 347 R N 0.995 121.578 120.500 0.138 0.000 2.698 347 R HA 0.304 4.644 4.340 -0.000 0.000 0.266 347 R C -1.772 174.638 176.300 0.183 0.000 1.026 347 R CA -0.114 56.072 56.100 0.143 0.000 1.102 347 R CB -0.391 29.992 30.300 0.139 0.000 0.978 347 R HN 0.676 nan 8.270 nan 0.000 0.436 348 P HA 0.050 nan 4.420 nan 0.000 0.249 348 P C 0.512 177.854 177.300 0.070 0.000 1.229 348 P CA 0.547 63.699 63.100 0.087 0.000 0.788 348 P CB 0.378 32.121 31.700 0.071 0.000 1.072 349 A N 0.345 123.231 122.820 0.110 0.000 2.014 349 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 349 A C 1.351 179.033 177.584 0.163 0.000 1.163 349 A CA 1.557 53.696 52.037 0.170 0.000 0.652 349 A CB -0.854 18.321 19.000 0.292 0.000 0.808 349 A HN 0.416 nan 8.150 nan 0.000 0.449 350 T N -3.164 111.471 114.554 0.134 0.000 2.888 350 T HA 0.550 4.900 4.350 -0.000 0.000 0.288 350 T C 0.065 174.781 174.700 0.026 0.000 1.063 350 T CA 0.026 62.178 62.100 0.087 0.000 1.010 350 T CB 1.181 70.133 68.868 0.139 0.000 1.214 350 T HN 0.538 nan 8.240 nan 0.000 0.533 351 S N -0.021 115.671 115.700 -0.012 0.000 2.585 351 S HA 0.253 4.723 4.470 -0.000 0.000 0.273 351 S C 1.218 175.822 174.600 0.007 0.000 1.339 351 S CA -0.696 57.490 58.200 -0.024 0.000 1.028 351 S CB 0.846 64.009 63.200 -0.061 0.000 0.906 351 S HN 0.944 nan 8.310 nan 0.000 0.528 352 K N 1.071 121.471 120.400 0.001 0.000 2.113 352 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 352 K C 0.583 177.180 176.600 -0.004 0.000 1.047 352 K CA 1.549 57.834 56.287 -0.003 0.000 0.928 352 K CB -0.221 32.268 32.500 -0.018 0.000 0.716 352 K HN 0.643 nan 8.250 nan 0.000 0.446 353 N N 0.434 119.136 118.700 0.002 0.000 2.214 353 N HA 0.037 4.776 4.740 -0.000 0.000 0.214 353 N C -0.597 174.936 175.510 0.038 0.000 1.132 353 N CA 0.317 53.377 53.050 0.018 0.000 0.856 353 N CB 1.001 39.496 38.487 0.014 0.000 1.020 353 N HN 0.094 nan 8.380 nan 0.000 0.509 354 K N 1.056 121.478 120.400 0.037 0.000 3.271 354 K HA 0.247 4.567 4.320 -0.000 0.000 0.192 354 K C -0.572 176.072 176.600 0.074 0.000 1.108 354 K CA -0.431 55.891 56.287 0.059 0.000 0.902 354 K CB 0.639 33.176 32.500 0.061 0.000 0.889 354 K HN 0.022 nan 8.250 nan 0.000 0.520 355 N N 1.585 120.319 118.700 0.056 0.000 2.482 355 N HA 0.240 4.980 4.740 -0.000 0.000 0.260 355 N C -0.223 175.334 175.510 0.078 0.000 1.236 355 N CA 0.188 53.282 53.050 0.073 0.000 0.938 355 N CB 1.131 39.638 38.487 0.033 0.000 1.128 355 N HN 0.134 nan 8.380 nan 0.000 0.448 356 I N 1.925 122.573 120.570 0.130 0.000 2.498 356 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 356 I C 0.145 176.357 176.117 0.157 0.000 1.032 356 I CA -0.492 60.877 61.300 0.116 0.000 1.073 356 I CB 1.595 39.642 38.000 0.078 0.000 1.251 356 I HN 0.300 nan 8.210 nan 0.000 0.426 357 I N 5.619 126.256 120.570 0.112 0.000 2.297 357 I HA 0.292 4.461 4.170 -0.000 0.000 0.291 357 I C 0.624 176.819 176.117 0.130 0.000 1.033 357 I CA -0.421 60.958 61.300 0.131 0.000 1.253 357 I CB 0.629 38.675 38.000 0.076 0.000 1.396 357 I HN 0.442 nan 8.210 nan 0.000 0.476 358 R N 7.513 128.121 120.500 0.180 0.000 2.221 358 R HA 0.483 4.823 4.340 -0.000 0.000 0.327 358 R C -1.115 175.269 176.300 0.138 0.000 1.033 358 R CA -0.566 55.597 56.100 0.106 0.000 0.887 358 R CB 0.670 30.979 30.300 0.016 0.000 1.057 358 R HN 0.603 nan 8.270 nan 0.000 0.455 359 L N 3.812 125.096 121.223 0.101 0.000 2.255 359 L HA 0.312 4.652 4.340 -0.000 0.000 0.289 359 L C -0.292 176.653 176.870 0.126 0.000 1.046 359 L CA -0.474 54.435 54.840 0.116 0.000 0.816 359 L CB 1.755 43.869 42.059 0.091 0.000 1.197 359 L HN 0.588 nan 8.230 nan 0.000 0.427 360 S N 4.859 120.663 115.700 0.172 0.000 2.410 360 S HA 0.503 4.973 4.470 -0.000 0.000 0.304 360 S C 0.028 174.765 174.600 0.229 0.000 1.095 360 S CA -0.574 57.769 58.200 0.239 0.000 1.089 360 S CB 0.731 64.106 63.200 0.292 0.000 0.968 360 S HN 0.383 nan 8.310 nan 0.000 0.480 361 L N 4.034 125.381 121.223 0.207 0.000 2.395 361 L HA 0.441 4.781 4.340 -0.000 0.000 0.269 361 L C 0.359 177.381 176.870 0.252 0.000 1.133 361 L CA -0.493 54.450 54.840 0.171 0.000 0.812 361 L CB 0.663 42.775 42.059 0.088 0.000 1.125 361 L HN 0.700 nan 8.230 nan 0.000 0.452 362 N N -1.711 117.109 118.700 0.200 0.000 2.509 362 N HA 0.235 4.975 4.740 -0.000 0.000 0.280 362 N C 0.153 175.766 175.510 0.172 0.000 1.306 362 N CA -0.491 52.690 53.050 0.218 0.000 0.782 362 N CB 1.288 39.888 38.487 0.187 0.000 1.493 362 N HN 0.401 nan 8.380 nan 0.000 0.498 363 S N -1.685 114.125 115.700 0.184 0.000 2.547 363 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 363 S C 0.288 175.035 174.600 0.245 0.000 0.980 363 S CA 0.654 58.994 58.200 0.233 0.000 0.941 363 S CB -0.389 62.926 63.200 0.192 0.000 0.763 363 S HN 0.567 nan 8.310 nan 0.000 0.532 364 D N 1.238 121.737 120.400 0.164 0.000 2.348 364 D HA 0.162 4.802 4.640 -0.000 0.000 0.211 364 D C 0.121 176.507 176.300 0.144 0.000 0.998 364 D CA 0.084 54.157 54.000 0.122 0.000 0.873 364 D CB 0.070 40.920 40.800 0.083 0.000 0.925 364 D HN 0.262 nan 8.370 nan 0.000 0.524 365 V N 2.707 122.722 119.914 0.167 0.000 2.572 365 V HA 0.083 4.202 4.120 -0.000 0.000 0.291 365 V C 0.490 176.717 176.094 0.222 0.000 1.039 365 V CA -0.484 61.905 62.300 0.147 0.000 1.055 365 V CB 0.534 32.419 31.823 0.105 0.000 0.969 365 V HN 0.213 nan 8.190 nan 0.000 0.482 366 N N 2.825 121.627 118.700 0.171 0.000 2.518 366 N HA 0.287 5.027 4.740 -0.000 0.000 0.284 366 N C 0.524 176.106 175.510 0.119 0.000 1.230 366 N CA -0.901 52.265 53.050 0.193 0.000 0.941 366 N CB 0.556 39.119 38.487 0.127 0.000 1.219 366 N HN 0.394 nan 8.380 nan 0.000 0.560 367 D N -0.389 120.081 120.400 0.117 0.000 2.133 367 D HA -0.224 4.416 4.640 -0.000 0.000 0.195 367 D C 1.120 177.452 176.300 0.054 0.000 0.997 367 D CA 1.379 55.422 54.000 0.071 0.000 0.840 367 D CB 0.093 40.935 40.800 0.070 0.000 0.947 367 D HN 0.799 nan 8.370 nan 0.000 0.452 368 E N 0.591 120.825 120.200 0.056 0.000 2.051 368 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 368 E C 2.079 178.709 176.600 0.050 0.000 0.991 368 E CA 1.003 57.432 56.400 0.047 0.000 0.799 368 E CB 0.120 29.846 29.700 0.044 0.000 0.748 368 E HN 0.288 nan 8.360 nan 0.000 0.449 369 Q N -0.035 119.800 119.800 0.057 0.000 2.084 369 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 369 Q C 2.278 178.312 176.000 0.056 0.000 0.978 369 Q CA 1.198 57.038 55.803 0.061 0.000 0.844 369 Q CB -0.013 28.767 28.738 0.070 0.000 0.898 369 Q HN 0.380 nan 8.270 nan 0.000 0.426 370 I N 0.751 121.350 120.570 0.049 0.000 2.163 370 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 370 I C 2.348 178.485 176.117 0.035 0.000 1.085 370 I CA 1.475 62.797 61.300 0.036 0.000 1.347 370 I CB -1.461 36.550 38.000 0.018 0.000 1.044 370 I HN 0.165 nan 8.210 nan 0.000 0.408 371 A N 0.490 123.331 122.820 0.036 0.000 1.902 371 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 371 A C 2.462 180.071 177.584 0.042 0.000 1.181 371 A CA 1.883 53.941 52.037 0.035 0.000 0.623 371 A CB -0.575 18.445 19.000 0.034 0.000 0.818 371 A HN 0.378 nan 8.150 nan 0.000 0.443 372 K N -0.423 120.005 120.400 0.047 0.000 2.097 372 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 372 K C 1.784 178.422 176.600 0.062 0.000 1.050 372 K CA 1.418 57.738 56.287 0.054 0.000 0.938 372 K CB -0.301 32.232 32.500 0.056 0.000 0.718 372 K HN 0.528 nan 8.250 nan 0.000 0.442 373 I N 0.944 121.550 120.570 0.060 0.000 2.179 373 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 373 I C 2.109 178.259 176.117 0.055 0.000 1.088 373 I CA 1.239 62.577 61.300 0.063 0.000 1.357 373 I CB -0.228 37.807 38.000 0.059 0.000 1.051 373 I HN 0.148 nan 8.210 nan 0.000 0.409 374 I N 0.409 121.003 120.570 0.040 0.000 2.226 374 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 374 I C 2.636 178.779 176.117 0.044 0.000 1.100 374 I CA 1.494 62.810 61.300 0.027 0.000 1.374 374 I CB -0.471 37.539 38.000 0.017 0.000 1.057 374 I HN 0.300 nan 8.210 nan 0.000 0.413 375 E N 1.038 121.273 120.200 0.058 0.000 2.077 375 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 375 E C 2.330 179.000 176.600 0.116 0.000 0.989 375 E CA 1.514 57.961 56.400 0.078 0.000 0.800 375 E CB 0.148 29.890 29.700 0.069 0.000 0.746 375 E HN 0.278 nan 8.360 nan 0.000 0.452 376 V N 0.467 120.455 119.914 0.123 0.000 2.343 376 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 376 V C 2.480 178.723 176.094 0.247 0.000 1.051 376 V CA 1.589 64.001 62.300 0.187 0.000 1.036 376 V CB -0.381 31.530 31.823 0.148 0.000 0.654 376 V HN 0.530 nan 8.190 nan 0.000 0.451 377 C N -0.873 118.514 119.300 0.145 0.000 2.450 377 C HA -0.086 4.373 4.460 -0.000 0.000 0.279 377 C C 3.222 178.232 174.990 0.034 0.000 1.335 377 C CA 1.296 60.362 59.018 0.079 0.000 1.749 377 C CB -0.842 26.883 27.740 -0.024 0.000 1.963 377 C HN 0.630 nan 8.230 nan 0.000 0.501 378 S N 0.825 116.557 115.700 0.053 0.000 2.368 378 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 378 S C 1.502 176.145 174.600 0.071 0.000 1.029 378 S CA 1.714 59.932 58.200 0.030 0.000 0.988 378 S CB -0.354 62.873 63.200 0.044 0.000 0.838 378 S HN 0.554 nan 8.310 nan 0.000 0.462 379 D N 1.388 121.913 120.400 0.208 0.000 2.178 379 D HA 0.021 4.660 4.640 -0.000 0.000 0.201 379 D C 2.115 178.559 176.300 0.240 0.000 0.980 379 D CA 1.159 55.394 54.000 0.391 0.000 0.842 379 D CB -0.516 40.567 40.800 0.470 0.000 0.948 379 D HN 0.492 nan 8.370 nan 0.000 0.472 380 A N 0.560 123.466 122.820 0.144 0.000 1.930 380 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 380 A C 2.511 180.077 177.584 -0.030 0.000 1.175 380 A CA 0.932 52.928 52.037 -0.068 0.000 0.627 380 A CB -0.591 18.594 19.000 0.308 0.000 0.815 380 A HN 0.135 nan 8.150 nan 0.000 0.443 381 V N 0.630 120.543 119.914 -0.000 0.000 2.307 381 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 381 V C 2.127 178.121 176.094 -0.166 0.000 1.045 381 V CA 2.411 64.686 62.300 -0.042 0.000 1.024 381 V CB -1.032 30.727 31.823 -0.107 0.000 0.651 381 V HN 0.670 nan 8.190 nan 0.000 0.449 382 N N -1.393 117.134 118.700 -0.287 0.000 2.251 382 N HA -0.055 4.684 4.740 -0.000 0.000 0.181 382 N C 1.473 176.616 175.510 -0.612 0.000 1.019 382 N CA 1.170 53.897 53.050 -0.538 0.000 0.862 382 N CB -0.045 37.928 38.487 -0.858 0.000 0.992 382 N HN 0.547 nan 8.380 nan 0.000 0.429 383 Y N -0.128 120.091 120.300 -0.134 0.000 2.430 383 Y HA 0.374 4.923 4.550 -0.000 0.000 0.248 383 Y C 1.297 177.020 175.900 -0.295 0.000 1.108 383 Y CA -0.801 57.217 58.100 -0.138 0.000 1.264 383 Y CB 0.001 38.446 38.460 -0.026 0.000 1.172 383 Y HN -0.123 nan 8.280 nan 0.000 0.520 384 G N 0.480 108.985 108.800 -0.491 0.000 2.378 384 G HA2 0.076 4.035 3.960 -0.000 0.000 0.255 384 G HA3 0.076 4.035 3.960 -0.000 0.000 0.255 384 G C -0.625 173.633 174.900 -1.069 0.000 1.270 384 G CA -0.239 44.148 45.100 -1.188 0.000 0.876 384 G HN 0.124 nan 8.290 nan 0.000 0.521 385 D N 1.767 121.720 120.400 -0.745 0.000 2.934 385 D HA 0.316 4.955 4.640 -0.000 0.000 0.237 385 D C -0.226 175.958 176.300 -0.194 0.000 1.158 385 D CA -0.090 53.718 54.000 -0.321 0.000 0.971 385 D CB -0.767 39.987 40.800 -0.076 0.000 1.123 385 D HN 0.296 nan 8.370 nan 0.000 0.467 386 F N -1.339 118.556 119.950 -0.091 0.000 2.773 386 F HA 0.440 4.967 4.527 -0.000 0.000 0.314 386 F C -1.246 174.474 175.800 -0.133 0.000 1.160 386 F CA -1.751 56.148 58.000 -0.167 0.000 0.920 386 F CB 0.559 39.362 39.000 -0.329 0.000 1.323 386 F HN -0.127 nan 8.300 nan 0.000 0.457 387 Y N -0.274 120.054 120.300 0.047 0.000 2.631 387 Y HA 0.878 5.428 4.550 -0.000 0.000 0.328 387 Y C -1.899 173.888 175.900 -0.189 0.000 1.118 387 Y CA -2.324 55.779 58.100 0.004 0.000 1.206 387 Y CB 1.427 39.891 38.460 0.007 0.000 1.337 387 Y HN 0.518 nan 8.280 nan 0.000 0.515 388 F N 1.119 121.238 119.950 0.281 0.000 2.539 388 F HA 0.563 5.089 4.527 -0.000 0.000 0.318 388 F C 0.371 176.316 175.800 0.243 0.000 1.135 388 F CA -0.981 57.119 58.000 0.167 0.000 0.915 388 F CB 2.021 41.078 39.000 0.095 0.000 1.176 388 F HN 0.472 nan 8.300 nan 0.000 0.440 389 R N 0.000 120.719 120.500 0.365 0.000 2.786 389 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 389 R CA 0.000 56.252 56.100 0.254 0.000 0.921 389 R CB 0.000 30.419 30.300 0.198 0.000 0.687 389 R HN 0.000 nan 8.270 nan 0.000 0.535