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 1x2g_1_B DATA FIRST_RESID 1 DATA SEQUENCE STLRLLISDS YDPWFNLAVE ECIFRQXPAT QRVLFLWRNA DTVVIGRAQN DATA SEQUENCE PWKECNTRRX EEDNVRLARR SSGGGAVFHD LGNTCFTFXA GKPEYDKTIS DATA SEQUENCE TSIVLNALNA LGVSAEASGR NDLVVKTVEG DRKVSGSAYR ETKDRGFHHG DATA SEQUENCE TLLLNADLSR LANYLNPDKK KLAAKXXXXX XXRVTNLTEL LPGITHEQVC DATA SEQUENCE EAITEAFFAH YGERVEAEII SPNKTPDLPN FAETFARQSS WEWNFGQAPA DATA SEQUENCE FSHLLDERFT WGGVELHFDV EKGHITRAQV FTDSLNPAPL EALAGRLQGC DATA SEQUENCE LYRADXLQQE CEALLVDFPE QEKELRELSA WXAGAVR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.029 0.000 1.055 1 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 1 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 2 T N -0.902 113.623 114.554 -0.048 0.000 3.069 2 T HA 0.459 4.809 4.350 -0.000 0.000 0.252 2 T C 0.227 174.883 174.700 -0.074 0.000 1.053 2 T CA 0.119 62.184 62.100 -0.058 0.000 0.964 2 T CB -0.397 68.429 68.868 -0.069 0.000 1.005 2 T HN 0.400 nan 8.240 nan 0.000 0.532 3 L N 1.273 122.471 121.223 -0.042 0.000 2.342 3 L HA 0.688 5.028 4.340 -0.000 0.000 0.271 3 L C -0.093 176.852 176.870 0.125 0.000 1.008 3 L CA -1.319 53.543 54.840 0.037 0.000 0.818 3 L CB 1.830 43.914 42.059 0.043 0.000 1.296 3 L HN -0.104 nan 8.230 nan 0.000 0.427 4 R N 2.612 123.230 120.500 0.195 0.000 2.439 4 R HA 0.529 4.869 4.340 -0.000 0.000 0.310 4 R C -1.439 174.980 176.300 0.198 0.000 0.955 4 R CA -0.862 55.329 56.100 0.151 0.000 0.853 4 R CB 2.314 32.656 30.300 0.070 0.000 1.171 4 R HN 0.328 nan 8.270 nan 0.000 0.449 5 L N 4.959 126.300 121.223 0.196 0.000 2.294 5 L HA 0.470 4.810 4.340 -0.000 0.000 0.283 5 L C -1.212 175.723 176.870 0.108 0.000 1.015 5 L CA -0.301 54.636 54.840 0.161 0.000 0.831 5 L CB 1.032 43.254 42.059 0.271 0.000 1.217 5 L HN 0.484 nan 8.230 nan 0.000 0.420 6 L N 6.323 127.610 121.223 0.107 0.000 2.313 6 L HA 0.568 4.908 4.340 -0.000 0.000 0.283 6 L C -0.749 176.305 176.870 0.306 0.000 1.013 6 L CA -0.634 54.309 54.840 0.173 0.000 0.816 6 L CB 1.660 43.772 42.059 0.087 0.000 1.236 6 L HN 0.417 nan 8.230 nan 0.000 0.419 7 I N 2.117 122.833 120.570 0.243 0.000 2.382 7 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 7 I C 0.296 176.595 176.117 0.305 0.000 1.002 7 I CA -0.152 61.284 61.300 0.227 0.000 1.135 7 I CB 1.692 39.765 38.000 0.122 0.000 1.288 7 I HN 0.531 nan 8.210 nan 0.000 0.448 8 S N 3.804 119.750 115.700 0.409 0.000 2.499 8 S HA 0.130 4.600 4.470 -0.000 0.000 0.275 8 S C 0.484 175.229 174.600 0.243 0.000 1.257 8 S CA -0.173 58.289 58.200 0.437 0.000 1.050 8 S CB 0.342 63.899 63.200 0.594 0.000 0.937 8 S HN 0.564 nan 8.310 nan 0.000 0.490 9 D N 2.949 123.420 120.400 0.119 0.000 2.427 9 D HA 0.250 4.890 4.640 -0.000 0.000 0.224 9 D C -0.275 175.905 176.300 -0.200 0.000 1.157 9 D CA 0.111 54.099 54.000 -0.020 0.000 0.828 9 D CB 0.233 41.007 40.800 -0.042 0.000 0.974 9 D HN 0.360 nan 8.370 nan 0.000 0.498 10 S N -0.630 114.997 115.700 -0.122 0.000 2.526 10 S HA 0.296 4.766 4.470 -0.000 0.000 0.293 10 S C -0.343 174.261 174.600 0.007 0.000 1.092 10 S CA -0.599 57.466 58.200 -0.224 0.000 0.980 10 S CB 0.513 63.539 63.200 -0.290 0.000 1.048 10 S HN 0.018 nan 8.310 nan 0.000 0.483 11 Y N 1.101 121.419 120.300 0.029 0.000 2.485 11 Y HA 0.320 4.870 4.550 -0.000 0.000 0.260 11 Y C 0.880 176.775 175.900 -0.008 0.000 1.173 11 Y CA -1.113 56.994 58.100 0.012 0.000 1.252 11 Y CB -0.334 38.108 38.460 -0.029 0.000 1.123 11 Y HN 0.582 nan 8.280 nan 0.000 0.524 12 D N 3.587 124.081 120.400 0.157 0.000 2.389 12 D HA -0.007 4.633 4.640 -0.000 0.000 0.263 12 D C -1.642 174.689 176.300 0.051 0.000 1.255 12 D CA -1.589 52.495 54.000 0.141 0.000 0.914 12 D CB 1.426 42.400 40.800 0.291 0.000 1.116 12 D HN 0.101 nan 8.370 nan 0.000 0.502 13 P HA -0.092 nan 4.420 nan 0.000 0.221 13 P C 1.424 178.537 177.300 -0.312 0.000 1.150 13 P CA 0.806 63.649 63.100 -0.428 0.000 0.800 13 P CB 0.090 31.334 31.700 -0.760 0.000 0.787 14 W N -0.833 120.571 121.300 0.173 0.000 2.409 14 W HA -0.027 4.633 4.660 -0.000 0.000 0.299 14 W C 2.283 178.988 176.519 0.310 0.000 1.203 14 W CA 0.141 57.626 57.345 0.233 0.000 1.298 14 W CB -1.791 27.842 29.460 0.288 0.000 1.127 14 W HN -0.084 nan 8.180 nan 0.000 0.528 15 F N 2.727 122.930 119.950 0.421 0.000 2.065 15 F HA -0.310 4.217 4.527 0.000 0.000 0.298 15 F C 2.044 177.833 175.800 -0.018 0.000 1.112 15 F CA 2.129 60.129 58.000 0.000 0.000 1.212 15 F CB -0.804 38.125 39.000 -0.119 0.000 0.975 15 F HN -0.245 nan 8.300 nan 0.000 0.476 16 N N 0.602 119.276 118.700 -0.045 0.000 2.188 16 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 16 N C 2.059 177.322 175.510 -0.412 0.000 1.018 16 N CA 1.457 54.355 53.050 -0.254 0.000 0.858 16 N CB -0.583 37.735 38.487 -0.281 0.000 0.989 16 N HN 0.369 nan 8.380 nan 0.000 0.426 17 L N 0.673 121.722 121.223 -0.290 0.000 2.141 17 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 17 L C 2.339 179.132 176.870 -0.128 0.000 1.094 17 L CA 0.780 55.505 54.840 -0.192 0.000 0.763 17 L CB -0.331 41.692 42.059 -0.060 0.000 0.908 17 L HN 0.100 nan 8.230 nan 0.000 0.437 18 A N -0.515 122.231 122.820 -0.124 0.000 1.933 18 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 18 A C 2.310 179.784 177.584 -0.184 0.000 1.175 18 A CA 1.591 53.529 52.037 -0.166 0.000 0.628 18 A CB -0.702 18.164 19.000 -0.223 0.000 0.814 18 A HN 0.186 nan 8.150 nan 0.000 0.444 19 V N 0.183 119.909 119.914 -0.313 0.000 2.295 19 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 19 V C 2.404 178.289 176.094 -0.348 0.000 1.049 19 V CA 2.263 64.288 62.300 -0.458 0.000 1.024 19 V CB -0.859 30.303 31.823 -1.101 0.000 0.648 19 V HN 0.625 nan 8.190 nan 0.000 0.447 20 E N -0.360 119.710 120.200 -0.216 0.000 2.118 20 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 20 E C 2.238 178.890 176.600 0.086 0.000 0.992 20 E CA 1.467 57.915 56.400 0.081 0.000 0.804 20 E CB -0.074 29.740 29.700 0.191 0.000 0.741 20 E HN 0.544 nan 8.360 nan 0.000 0.458 21 E N 0.351 120.540 120.200 -0.018 0.000 2.072 21 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 21 E C 1.985 178.585 176.600 0.001 0.000 0.982 21 E CA 0.879 57.268 56.400 -0.018 0.000 0.803 21 E CB -0.283 29.380 29.700 -0.062 0.000 0.755 21 E HN 0.194 nan 8.360 nan 0.000 0.453 22 C N 0.125 119.411 119.300 -0.023 0.000 2.413 22 C HA -0.099 4.361 4.460 -0.000 0.000 0.276 22 C C 2.603 177.593 174.990 0.000 0.000 1.236 22 C CA 0.721 59.732 59.018 -0.011 0.000 1.735 22 C CB -1.043 26.711 27.740 0.024 0.000 2.031 22 C HN 0.460 nan 8.230 nan 0.000 0.474 23 I N -0.169 120.420 120.570 0.031 0.000 2.163 23 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 23 I C 2.374 178.595 176.117 0.173 0.000 1.085 23 I CA 1.768 63.135 61.300 0.111 0.000 1.347 23 I CB -0.500 37.623 38.000 0.205 0.000 1.044 23 I HN 0.271 nan 8.210 nan 0.000 0.408 24 F N 2.147 122.070 119.950 -0.046 0.000 2.146 24 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 24 F C 2.375 178.067 175.800 -0.180 0.000 1.096 24 F CA 1.523 59.355 58.000 -0.280 0.000 1.275 24 F CB -0.004 38.549 39.000 -0.745 0.000 1.008 24 F HN 0.009 nan 8.300 nan 0.000 0.480 25 R N -1.442 118.943 120.500 -0.192 0.000 2.539 25 R HA 0.259 4.599 4.340 -0.000 0.000 0.342 25 R C 0.113 176.323 176.300 -0.149 0.000 0.941 25 R CA -0.331 55.605 56.100 -0.274 0.000 1.146 25 R CB -0.008 30.150 30.300 -0.236 0.000 1.541 25 R HN 0.155 nan 8.270 nan 0.000 0.525 29 A N 0.717 123.520 122.820 -0.028 0.000 2.840 29 A HA 0.382 4.702 4.320 -0.000 0.000 0.269 29 A C 1.137 178.721 177.584 0.001 0.000 1.439 29 A CA 0.937 52.966 52.037 -0.013 0.000 1.083 29 A CB -0.924 18.069 19.000 -0.011 0.000 1.019 29 A HN 0.634 nan 8.150 nan 0.000 0.607 30 T N -3.793 110.759 114.554 -0.003 0.000 3.022 30 T HA 0.232 4.582 4.350 -0.000 0.000 0.250 30 T C 0.624 175.324 174.700 -0.001 0.000 1.060 30 T CA 0.087 62.189 62.100 0.002 0.000 1.013 30 T CB 0.109 68.977 68.868 -0.001 0.000 0.982 30 T HN 0.508 nan 8.240 nan 0.000 0.508 31 Q N 0.624 120.421 119.800 -0.005 0.000 2.378 31 Q HA 0.636 4.976 4.340 -0.000 0.000 0.276 31 Q C -1.128 174.862 176.000 -0.017 0.000 1.083 31 Q CA -1.156 54.639 55.803 -0.014 0.000 0.856 31 Q CB 1.890 30.625 28.738 -0.005 0.000 1.383 31 Q HN 0.150 nan 8.270 nan 0.000 0.458 32 R N 0.239 120.715 120.500 -0.041 0.000 2.265 32 R HA 0.449 4.789 4.340 -0.000 0.000 0.319 32 R C -0.989 175.404 176.300 0.155 0.000 1.006 32 R CA -0.301 55.796 56.100 -0.006 0.000 0.880 32 R CB 1.085 31.245 30.300 -0.233 0.000 1.077 32 R HN 0.209 nan 8.270 nan 0.000 0.454 33 V N 4.529 124.526 119.914 0.140 0.000 2.495 33 V HA 0.429 4.549 4.120 -0.000 0.000 0.298 33 V C -1.014 175.029 176.094 -0.085 0.000 1.031 33 V CA -0.895 61.451 62.300 0.076 0.000 0.871 33 V CB 1.659 33.502 31.823 0.033 0.000 0.988 33 V HN 0.476 nan 8.190 nan 0.000 0.432 34 L N 5.762 126.788 121.223 -0.329 0.000 2.356 34 L HA 0.731 5.071 4.340 -0.000 0.000 0.277 34 L C -1.399 175.317 176.870 -0.257 0.000 0.996 34 L CA -0.319 54.103 54.840 -0.696 0.000 0.822 34 L CB 1.476 42.665 42.059 -1.449 0.000 1.256 34 L HN 0.559 nan 8.230 nan 0.000 0.413 35 F N 6.180 125.936 119.950 -0.324 0.000 2.477 35 F HA 0.696 5.223 4.527 -0.000 0.000 0.335 35 F C -1.794 174.048 175.800 0.071 0.000 1.130 35 F CA -1.113 56.844 58.000 -0.070 0.000 0.948 35 F CB 1.330 40.330 39.000 -0.002 0.000 1.154 35 F HN 0.360 nan 8.300 nan 0.000 0.439 36 L N 7.386 128.487 121.223 -0.203 0.000 2.333 36 L HA 0.560 4.900 4.340 -0.000 0.000 0.280 36 L C -1.220 175.499 176.870 -0.251 0.000 1.004 36 L CA -0.561 54.114 54.840 -0.274 0.000 0.820 36 L CB 1.437 43.387 42.059 -0.181 0.000 1.247 36 L HN 0.734 nan 8.230 nan 0.000 0.416 37 W N 3.168 124.213 121.300 -0.425 0.000 2.989 37 W HA 0.681 5.341 4.660 -0.000 0.000 0.344 37 W C -1.678 174.773 176.519 -0.113 0.000 1.233 37 W CA -1.072 56.089 57.345 -0.307 0.000 1.187 37 W CB 1.587 30.654 29.460 -0.654 0.000 1.443 37 W HN 0.592 nan 8.180 nan 0.000 0.573 38 R N 1.183 121.771 120.500 0.146 0.000 2.739 38 R HA 0.595 4.935 4.340 -0.000 0.000 0.271 38 R C -1.430 174.980 176.300 0.183 0.000 1.010 38 R CA -0.901 55.196 56.100 -0.004 0.000 0.897 38 R CB 1.643 31.762 30.300 -0.300 0.000 1.236 38 R HN 0.312 nan 8.270 nan 0.000 0.466 39 N N 0.160 118.904 118.700 0.073 0.000 2.405 39 N HA 0.445 5.185 4.740 -0.000 0.000 0.299 39 N C -0.471 174.952 175.510 -0.145 0.000 1.075 39 N CA -0.366 52.683 53.050 -0.001 0.000 0.884 39 N CB 1.998 40.408 38.487 -0.129 0.000 1.194 39 N HN 0.776 nan 8.380 nan 0.000 0.491 40 A N 0.718 123.465 122.820 -0.121 0.000 2.281 40 A HA 0.113 4.433 4.320 -0.000 0.000 0.271 40 A C -0.251 177.203 177.584 -0.217 0.000 1.196 40 A CA -0.209 51.726 52.037 -0.169 0.000 0.807 40 A CB -0.097 18.875 19.000 -0.047 0.000 1.138 40 A HN 0.597 nan 8.150 nan 0.000 0.506 41 D N 1.034 121.321 120.400 -0.188 0.000 2.502 41 D HA 0.287 4.927 4.640 -0.000 0.000 0.249 41 D C -0.308 175.784 176.300 -0.346 0.000 1.188 41 D CA 1.375 55.211 54.000 -0.274 0.000 0.890 41 D CB -0.052 40.730 40.800 -0.031 0.000 1.140 41 D HN 0.392 nan 8.370 nan 0.000 0.505 42 T N 0.839 115.047 114.554 -0.576 0.000 3.041 42 T HA 0.304 4.654 4.350 -0.000 0.000 0.321 42 T C -0.366 174.119 174.700 -0.358 0.000 1.184 42 T CA -0.720 61.144 62.100 -0.394 0.000 1.050 42 T CB 1.696 70.323 68.868 -0.400 0.000 1.159 42 T HN -0.040 nan 8.240 nan 0.000 0.469 43 V N 2.991 122.823 119.914 -0.136 0.000 2.383 43 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 43 V C -0.014 176.036 176.094 -0.074 0.000 1.036 43 V CA -0.666 61.629 62.300 -0.008 0.000 0.889 43 V CB 1.350 33.200 31.823 0.046 0.000 0.985 43 V HN 0.740 nan 8.190 nan 0.000 0.459 44 V N 6.983 126.884 119.914 -0.021 0.000 2.370 44 V HA 0.489 4.609 4.120 -0.000 0.000 0.279 44 V C 0.073 176.145 176.094 -0.036 0.000 1.029 44 V CA -0.365 61.910 62.300 -0.043 0.000 0.870 44 V CB 1.231 33.060 31.823 0.010 0.000 0.984 44 V HN 0.802 nan 8.190 nan 0.000 0.451 45 I N 1.828 122.342 120.570 -0.094 0.000 2.707 45 I HA 0.924 5.094 4.170 -0.000 0.000 0.309 45 I C 0.773 176.850 176.117 -0.067 0.000 1.001 45 I CA -0.649 60.596 61.300 -0.093 0.000 1.129 45 I CB 1.542 39.441 38.000 -0.168 0.000 1.308 45 I HN 0.591 nan 8.210 nan 0.000 0.466 46 G N 2.324 111.107 108.800 -0.028 0.000 2.606 46 G HA2 0.187 4.147 3.960 -0.000 0.000 0.252 46 G HA3 0.187 4.147 3.960 -0.000 0.000 0.252 46 G C 0.764 175.647 174.900 -0.029 0.000 1.206 46 G CA -0.549 44.554 45.100 0.005 0.000 0.861 46 G HN 0.979 nan 8.290 nan 0.000 0.561 47 R N -0.245 120.268 120.500 0.022 0.000 2.200 47 R HA 0.065 4.405 4.340 -0.000 0.000 0.234 47 R C 1.599 177.902 176.300 0.005 0.000 1.127 47 R CA 1.740 57.843 56.100 0.004 0.000 0.989 47 R CB -0.020 30.400 30.300 0.200 0.000 0.869 47 R HN 0.355 nan 8.270 nan 0.000 0.459 48 A N 0.406 123.262 122.820 0.060 0.000 2.465 48 A HA 0.192 4.512 4.320 -0.000 0.000 0.255 48 A C -0.022 177.701 177.584 0.231 0.000 1.274 48 A CA -0.507 51.602 52.037 0.119 0.000 0.920 48 A CB 0.191 19.251 19.000 0.101 0.000 1.033 48 A HN 0.335 nan 8.150 nan 0.000 0.516 49 Q N 0.184 120.063 119.800 0.131 0.000 2.260 49 Q HA 0.233 4.573 4.340 -0.000 0.000 0.238 49 Q C -0.647 175.374 176.000 0.035 0.000 0.948 49 Q CA -0.653 55.211 55.803 0.102 0.000 0.895 49 Q CB 0.859 29.587 28.738 -0.015 0.000 1.218 49 Q HN 0.353 nan 8.270 nan 0.000 0.470 50 N N 2.092 120.684 118.700 -0.180 0.000 2.527 50 N HA 0.159 4.899 4.740 -0.000 0.000 0.236 50 N C -2.089 173.252 175.510 -0.282 0.000 0.999 50 N CA -2.235 50.522 53.050 -0.487 0.000 0.935 50 N CB 1.035 38.918 38.487 -1.007 0.000 1.132 50 N HN 0.256 nan 8.380 nan 0.000 0.511 51 P HA -0.078 nan 4.420 nan 0.000 0.220 51 P C 0.759 177.843 177.300 -0.360 0.000 1.148 51 P CA 1.057 63.897 63.100 -0.433 0.000 0.803 51 P CB 0.058 31.309 31.700 -0.750 0.000 0.782 52 W N 1.062 122.336 121.300 -0.042 0.000 2.402 52 W HA 0.014 4.674 4.660 -0.000 0.000 0.286 52 W C 2.607 179.120 176.519 -0.010 0.000 1.221 52 W CA 0.596 57.952 57.345 0.017 0.000 1.257 52 W CB -0.561 28.902 29.460 0.005 0.000 1.120 52 W HN -0.059 nan 8.180 nan 0.000 0.551 53 K N 0.842 121.311 120.400 0.114 0.000 2.128 53 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 53 K C 1.556 178.168 176.600 0.019 0.000 1.050 53 K CA 1.061 57.387 56.287 0.065 0.000 0.966 53 K CB -0.108 32.414 32.500 0.036 0.000 0.759 53 K HN 0.055 nan 8.250 nan 0.000 0.454 54 E N 0.432 120.613 120.200 -0.033 0.000 2.107 54 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 54 E C 0.696 177.285 176.600 -0.018 0.000 0.982 54 E CA 0.445 56.825 56.400 -0.034 0.000 0.809 54 E CB -0.006 29.656 29.700 -0.063 0.000 0.756 54 E HN 0.223 nan 8.360 nan 0.000 0.459 55 C N 1.901 121.182 119.300 -0.031 0.000 2.391 55 C HA 0.301 4.761 4.460 -0.000 0.000 0.339 55 C C 0.696 175.718 174.990 0.055 0.000 1.205 55 C CA -1.252 57.768 59.018 0.004 0.000 1.937 55 C CB 0.571 28.278 27.740 -0.055 0.000 2.341 55 C HN 0.217 nan 8.230 nan 0.000 0.516 56 N N 1.526 120.282 118.700 0.093 0.000 2.549 56 N HA 0.015 4.755 4.740 -0.000 0.000 0.267 56 N C 1.343 176.947 175.510 0.156 0.000 1.182 56 N CA 0.203 53.324 53.050 0.118 0.000 1.019 56 N CB 0.841 39.389 38.487 0.103 0.000 1.380 56 N HN 0.927 nan 8.380 nan 0.000 0.505 57 T N 0.860 115.500 114.554 0.143 0.000 2.904 57 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 57 T C 1.832 176.627 174.700 0.159 0.000 1.059 57 T CA 0.701 62.890 62.100 0.149 0.000 1.137 57 T CB 0.087 69.028 68.868 0.122 0.000 0.879 57 T HN 0.382 nan 8.240 nan 0.000 0.467 58 R N 1.746 122.338 120.500 0.155 0.000 2.075 58 R HA 0.145 4.485 4.340 -0.000 0.000 0.232 58 R C 1.578 177.960 176.300 0.137 0.000 1.126 58 R CA 0.788 56.968 56.100 0.132 0.000 0.963 58 R CB -0.605 29.764 30.300 0.114 0.000 0.858 58 R HN 0.454 nan 8.270 nan 0.000 0.435 62 E N 1.469 121.734 120.200 0.109 0.000 2.110 62 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 62 E C 0.824 177.487 176.600 0.104 0.000 0.988 62 E CA 1.468 57.927 56.400 0.099 0.000 0.804 62 E CB 0.038 29.798 29.700 0.101 0.000 0.745 62 E HN 0.149 nan 8.360 nan 0.000 0.458 63 D N -0.165 120.314 120.400 0.131 0.000 2.349 63 D HA -0.003 4.637 4.640 -0.000 0.000 0.215 63 D C -0.402 175.942 176.300 0.075 0.000 1.016 63 D CA 0.242 54.316 54.000 0.123 0.000 0.870 63 D CB -0.123 40.802 40.800 0.209 0.000 0.917 63 D HN 0.189 nan 8.370 nan 0.000 0.524 64 N N -0.793 117.949 118.700 0.069 0.000 2.758 64 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 64 N C -0.867 174.663 175.510 0.034 0.000 1.076 64 N CA -0.075 53.017 53.050 0.071 0.000 0.696 64 N CB -1.556 36.978 38.487 0.079 0.000 0.979 64 N HN -0.014 nan 8.380 nan 0.000 0.550 65 V N 0.803 120.692 119.914 -0.042 0.000 2.455 65 V HA 0.135 4.255 4.120 -0.000 0.000 0.273 65 V C 1.197 177.274 176.094 -0.028 0.000 1.045 65 V CA -0.068 62.154 62.300 -0.130 0.000 0.976 65 V CB 0.695 32.238 31.823 -0.467 0.000 0.993 65 V HN 0.247 nan 8.190 nan 0.000 0.475 66 R N 3.586 124.075 120.500 -0.019 0.000 2.679 66 R HA 0.522 4.862 4.340 -0.000 0.000 0.269 66 R C -0.550 175.765 176.300 0.026 0.000 1.076 66 R CA -0.555 55.600 56.100 0.091 0.000 1.160 66 R CB 0.518 30.768 30.300 -0.083 0.000 1.054 66 R HN 0.545 nan 8.270 nan 0.000 0.507 67 L N 0.972 122.289 121.223 0.157 0.000 2.329 67 L HA 0.668 5.008 4.340 -0.000 0.000 0.279 67 L C -1.213 175.698 176.870 0.069 0.000 1.014 67 L CA -0.117 54.672 54.840 -0.086 0.000 0.814 67 L CB 1.821 43.553 42.059 -0.545 0.000 1.257 67 L HN 0.780 nan 8.230 nan 0.000 0.424 68 A N 5.195 127.973 122.820 -0.071 0.000 2.398 68 A HA 0.690 5.010 4.320 -0.000 0.000 0.301 68 A C -0.996 176.533 177.584 -0.091 0.000 1.041 68 A CA -0.735 51.335 52.037 0.055 0.000 0.711 68 A CB 1.177 20.097 19.000 -0.134 0.000 1.240 68 A HN 0.730 nan 8.150 nan 0.000 0.420 69 R N 1.726 122.145 120.500 -0.135 0.000 2.312 69 R HA 0.501 4.841 4.340 -0.000 0.000 0.311 69 R C 0.208 176.556 176.300 0.081 0.000 1.004 69 R CA -0.476 55.464 56.100 -0.268 0.000 0.902 69 R CB 0.760 30.544 30.300 -0.861 0.000 1.073 69 R HN 0.933 nan 8.270 nan 0.000 0.457 70 R N 1.495 122.054 120.500 0.099 0.000 2.700 70 R HA 0.382 4.722 4.340 -0.000 0.000 0.253 70 R C 0.093 176.575 176.300 0.304 0.000 1.091 70 R CA -0.875 55.352 56.100 0.212 0.000 1.104 70 R CB 1.050 31.422 30.300 0.121 0.000 1.202 70 R HN 0.393 nan 8.270 nan 0.000 0.532 71 S N 0.028 115.876 115.700 0.246 0.000 2.446 71 S HA -0.045 4.425 4.470 -0.000 0.000 0.225 71 S C 0.719 175.400 174.600 0.135 0.000 1.016 71 S CA 0.622 58.956 58.200 0.223 0.000 0.943 71 S CB -0.048 63.194 63.200 0.070 0.000 0.786 71 S HN 0.747 nan 8.310 nan 0.000 0.508 72 S N 0.947 116.691 115.700 0.074 0.000 2.645 72 S HA 0.632 5.102 4.470 -0.000 0.000 0.266 72 S C 0.788 175.437 174.600 0.081 0.000 1.258 72 S CA -0.391 57.841 58.200 0.052 0.000 0.990 72 S CB 0.823 64.034 63.200 0.019 0.000 0.967 72 S HN 0.281 nan 8.310 nan 0.000 0.556 73 G N -0.323 108.523 108.800 0.076 0.000 2.546 73 G HA2 0.625 4.585 3.960 -0.000 0.000 0.239 73 G HA3 0.625 4.585 3.960 -0.000 0.000 0.239 73 G C 0.593 175.539 174.900 0.077 0.000 1.476 73 G CA -0.395 44.754 45.100 0.080 0.000 1.064 73 G HN 1.963 nan 8.290 nan 0.000 0.561 74 G N -2.642 106.207 108.800 0.081 0.000 2.610 74 G HA2 0.461 4.421 3.960 -0.000 0.000 0.304 74 G HA3 0.461 4.421 3.960 -0.000 0.000 0.304 74 G C 0.193 175.127 174.900 0.057 0.000 1.309 74 G CA 0.004 45.149 45.100 0.075 0.000 0.906 74 G HN 1.711 nan 8.290 nan 0.000 0.521 75 G N -0.977 107.852 108.800 0.047 0.000 2.753 75 G HA2 0.908 4.868 3.960 -0.000 0.000 0.285 75 G HA3 0.908 4.868 3.960 -0.000 0.000 0.285 75 G C 0.373 175.287 174.900 0.023 0.000 1.344 75 G CA 0.510 45.628 45.100 0.030 0.000 1.050 75 G HN 2.113 nan 8.290 nan 0.000 0.532 76 A N -1.354 121.475 122.820 0.016 0.000 2.340 76 A HA 0.637 4.957 4.320 -0.000 0.000 0.268 76 A C -0.617 176.995 177.584 0.045 0.000 1.100 76 A CA -0.254 51.796 52.037 0.021 0.000 0.803 76 A CB 1.020 20.030 19.000 0.017 0.000 1.043 76 A HN 1.005 nan 8.150 nan 0.000 0.488 77 V N 2.180 122.133 119.914 0.065 0.000 2.733 77 V HA 0.399 4.519 4.120 -0.000 0.000 0.306 77 V C -1.279 174.888 176.094 0.121 0.000 1.084 77 V CA -0.369 61.971 62.300 0.067 0.000 0.905 77 V CB 1.779 33.626 31.823 0.041 0.000 1.010 77 V HN 0.850 nan 8.190 nan 0.000 0.424 78 F N 4.652 124.576 119.950 -0.043 0.000 2.421 78 F HA 0.632 5.159 4.527 -0.000 0.000 0.337 78 F C 0.037 175.763 175.800 -0.123 0.000 1.105 78 F CA -0.021 57.965 58.000 -0.024 0.000 1.049 78 F CB 0.871 39.870 39.000 -0.003 0.000 1.139 78 F HN 0.502 nan 8.300 nan 0.000 0.479 79 H N 3.997 122.530 119.070 -0.895 0.000 2.538 79 H HA 0.345 4.901 4.556 -0.000 0.000 0.353 79 H C -1.168 173.675 175.328 -0.808 0.000 1.109 79 H CA -0.604 55.084 56.048 -0.600 0.000 1.192 79 H CB 2.023 31.550 29.762 -0.393 0.000 1.555 79 H HN 0.686 nan 8.280 nan 0.000 0.518 80 D N 1.188 121.402 120.400 -0.309 0.000 2.744 80 D HA 0.099 4.739 4.640 -0.000 0.000 0.304 80 D C 0.771 176.953 176.300 -0.196 0.000 1.179 80 D CA -0.828 53.046 54.000 -0.210 0.000 1.024 80 D CB 0.588 41.385 40.800 -0.004 0.000 1.453 80 D HN 0.325 nan 8.370 nan 0.000 0.529 81 L N -0.182 120.903 121.223 -0.232 0.000 2.456 81 L HA 0.135 4.475 4.340 -0.000 0.000 0.224 81 L C 2.014 178.747 176.870 -0.228 0.000 1.148 81 L CA 1.273 55.916 54.840 -0.328 0.000 0.825 81 L CB -0.429 41.378 42.059 -0.421 0.000 0.937 81 L HN 0.675 nan 8.230 nan 0.000 0.450 82 G N -0.596 108.122 108.800 -0.137 0.000 2.920 82 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.208 82 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.208 82 G C 0.197 175.039 174.900 -0.097 0.000 1.159 82 G CA -0.248 44.798 45.100 -0.091 0.000 0.784 82 G HN 0.341 nan 8.290 nan 0.000 0.535 83 N N 0.207 118.822 118.700 -0.142 0.000 2.419 83 N HA 0.452 5.192 4.740 -0.000 0.000 0.277 83 N C -0.891 174.502 175.510 -0.195 0.000 1.006 83 N CA -0.047 52.898 53.050 -0.174 0.000 0.923 83 N CB 1.701 40.046 38.487 -0.237 0.000 1.140 83 N HN -0.189 nan 8.380 nan 0.000 0.488 84 T N 2.104 116.566 114.554 -0.155 0.000 2.756 84 T HA 0.412 4.762 4.350 -0.000 0.000 0.290 84 T C -0.497 174.015 174.700 -0.314 0.000 0.985 84 T CA -0.344 61.687 62.100 -0.116 0.000 0.955 84 T CB 0.011 68.911 68.868 0.053 0.000 0.930 84 T HN 0.481 nan 8.240 nan 0.000 0.451 85 C N 4.212 123.104 119.300 -0.679 0.000 2.454 85 C HA 0.910 5.370 4.460 -0.000 0.000 0.336 85 C C -0.380 174.006 174.990 -1.007 0.000 1.189 85 C CA -1.157 57.178 59.018 -1.137 0.000 1.877 85 C CB -0.137 26.238 27.740 -2.274 0.000 2.348 85 C HN 0.915 nan 8.230 nan 0.000 0.508 86 F N -0.740 118.826 119.950 -0.640 0.000 2.588 86 F HA 0.794 5.321 4.527 -0.000 0.000 0.310 86 F C -0.483 175.246 175.800 -0.119 0.000 1.082 86 F CA -0.759 56.997 58.000 -0.407 0.000 0.929 86 F CB 1.221 40.014 39.000 -0.345 0.000 1.254 86 F HN 0.400 nan 8.300 nan 0.000 0.455 87 T N 2.881 117.467 114.554 0.053 0.000 2.928 87 T HA 0.635 4.985 4.350 -0.000 0.000 0.296 87 T C -1.257 173.325 174.700 -0.196 0.000 1.000 87 T CA -0.377 61.744 62.100 0.035 0.000 0.989 87 T CB 1.110 70.125 68.868 0.244 0.000 1.005 87 T HN 0.528 nan 8.240 nan 0.000 0.442 91 G N 0.746 109.575 108.800 0.047 0.000 2.491 91 G HA2 0.453 4.413 3.960 -0.000 0.000 0.238 91 G HA3 0.453 4.413 3.960 -0.000 0.000 0.238 91 G C -0.016 174.988 174.900 0.173 0.000 1.277 91 G CA -0.114 45.042 45.100 0.093 0.000 0.851 91 G HN 0.816 nan 8.290 nan 0.000 0.573 92 K N 1.509 122.004 120.400 0.158 0.000 2.126 92 K HA 0.246 4.566 4.320 -0.000 0.000 0.257 92 K C -1.098 175.571 176.600 0.114 0.000 1.007 92 K CA -1.307 55.077 56.287 0.161 0.000 0.928 92 K CB 1.404 33.987 32.500 0.140 0.000 1.013 92 K HN 0.350 nan 8.250 nan 0.000 0.473 93 P HA -0.026 nan 4.420 nan 0.000 0.251 93 P C 0.607 177.991 177.300 0.140 0.000 1.223 93 P CA 0.615 63.783 63.100 0.113 0.000 0.796 93 P CB 0.404 32.152 31.700 0.080 0.000 1.068 94 E N -0.434 119.865 120.200 0.165 0.000 2.153 94 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 94 E C -0.198 176.563 176.600 0.269 0.000 0.988 94 E CA 0.602 57.120 56.400 0.196 0.000 0.811 94 E CB -0.061 29.763 29.700 0.207 0.000 0.746 94 E HN 0.291 nan 8.360 nan 0.000 0.466 95 Y N 1.257 121.653 120.300 0.160 0.000 2.377 95 Y HA 0.340 4.890 4.550 0.000 0.000 0.339 95 Y C -1.124 174.886 175.900 0.183 0.000 1.011 95 Y CA -0.978 57.233 58.100 0.186 0.000 1.093 95 Y CB 1.184 39.788 38.460 0.241 0.000 1.201 95 Y HN -0.054 nan 8.280 nan 0.000 0.455 96 D N 2.637 122.798 120.400 -0.399 0.000 2.592 96 D HA 0.257 4.897 4.640 -0.000 0.000 0.263 96 D C 0.256 176.070 176.300 -0.811 0.000 1.132 96 D CA -0.899 52.851 54.000 -0.417 0.000 0.996 96 D CB 1.206 41.875 40.800 -0.218 0.000 1.442 96 D HN 0.359 nan 8.370 nan 0.000 0.486 97 K N -0.745 119.149 120.400 -0.843 0.000 2.281 97 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 97 K C 1.557 177.824 176.600 -0.556 0.000 1.046 97 K CA 1.786 57.503 56.287 -0.950 0.000 0.938 97 K CB -0.424 31.291 32.500 -1.310 0.000 0.737 97 K HN 0.696 nan 8.250 nan 0.000 0.458 98 T N -1.611 112.688 114.554 -0.424 0.000 2.995 98 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 98 T C 1.905 176.451 174.700 -0.256 0.000 1.091 98 T CA 0.497 62.431 62.100 -0.276 0.000 1.128 98 T CB -0.108 68.642 68.868 -0.197 0.000 0.891 98 T HN 0.020 nan 8.240 nan 0.000 0.492 99 I N 2.860 123.242 120.570 -0.312 0.000 2.163 99 I HA -0.149 4.021 4.170 -0.000 0.000 0.240 99 I C 3.017 178.922 176.117 -0.353 0.000 1.081 99 I CA 1.667 62.783 61.300 -0.306 0.000 1.353 99 I CB -0.385 37.501 38.000 -0.189 0.000 1.054 99 I HN 0.417 nan 8.210 nan 0.000 0.407 100 S N -0.602 114.915 115.700 -0.304 0.000 2.356 100 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 100 S C 2.081 176.434 174.600 -0.410 0.000 1.032 100 S CA 1.729 59.584 58.200 -0.575 0.000 1.005 100 S CB -1.398 61.506 63.200 -0.493 0.000 0.867 100 S HN 0.435 nan 8.310 nan 0.000 0.449 101 T N 2.628 117.105 114.554 -0.128 0.000 2.653 101 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 101 T C 2.198 176.814 174.700 -0.140 0.000 1.035 101 T CA 1.983 64.044 62.100 -0.065 0.000 1.154 101 T CB -0.962 67.872 68.868 -0.057 0.000 0.862 101 T HN 0.658 nan 8.240 nan 0.000 0.441 102 S N 1.015 116.616 115.700 -0.165 0.000 2.368 102 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 102 S C 2.112 176.632 174.600 -0.134 0.000 1.030 102 S CA 0.945 59.066 58.200 -0.132 0.000 0.999 102 S CB -0.641 62.488 63.200 -0.118 0.000 0.844 102 S HN 0.503 nan 8.310 nan 0.000 0.459 103 I N 1.258 121.709 120.570 -0.199 0.000 2.208 103 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 103 I C 2.374 178.420 176.117 -0.117 0.000 1.097 103 I CA 1.176 62.398 61.300 -0.130 0.000 1.363 103 I CB -0.289 37.636 38.000 -0.127 0.000 1.051 103 I HN 0.240 nan 8.210 nan 0.000 0.413 104 V N 0.443 120.228 119.914 -0.215 0.000 2.407 104 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 104 V C 2.332 178.342 176.094 -0.139 0.000 1.041 104 V CA 1.263 63.424 62.300 -0.233 0.000 1.040 104 V CB -0.500 31.058 31.823 -0.442 0.000 0.671 104 V HN 0.326 nan 8.190 nan 0.000 0.455 105 L N 0.593 121.750 121.223 -0.111 0.000 1.997 105 L HA -0.256 4.084 4.340 -0.000 0.000 0.216 105 L C 2.547 179.385 176.870 -0.054 0.000 1.074 105 L CA 1.926 56.725 54.840 -0.068 0.000 0.763 105 L CB -0.858 41.168 42.059 -0.056 0.000 0.890 105 L HN 0.399 nan 8.230 nan 0.000 0.434 106 N N 0.024 118.694 118.700 -0.051 0.000 2.205 106 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 106 N C 1.760 177.255 175.510 -0.026 0.000 1.015 106 N CA 1.548 54.581 53.050 -0.028 0.000 0.862 106 N CB -0.357 38.123 38.487 -0.011 0.000 0.986 106 N HN 0.381 nan 8.380 nan 0.000 0.429 107 A N 0.903 123.699 122.820 -0.040 0.000 1.929 107 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 107 A C 2.357 179.915 177.584 -0.043 0.000 1.176 107 A CA 0.588 52.600 52.037 -0.041 0.000 0.628 107 A CB -0.547 18.417 19.000 -0.060 0.000 0.816 107 A HN 0.163 nan 8.150 nan 0.000 0.444 108 L N -0.122 121.071 121.223 -0.049 0.000 1.976 108 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 108 L C 2.414 179.268 176.870 -0.027 0.000 1.071 108 L CA 1.591 56.408 54.840 -0.039 0.000 0.746 108 L CB -0.899 41.137 42.059 -0.037 0.000 0.890 108 L HN 0.349 nan 8.230 nan 0.000 0.432 109 N N 0.750 119.435 118.700 -0.025 0.000 2.037 109 N HA -0.248 4.492 4.740 -0.000 0.000 0.196 109 N C 1.780 177.281 175.510 -0.014 0.000 1.034 109 N CA 1.819 54.858 53.050 -0.018 0.000 0.861 109 N CB -0.729 37.749 38.487 -0.016 0.000 1.039 109 N HN 0.378 nan 8.380 nan 0.000 0.427 110 A N 0.313 123.124 122.820 -0.014 0.000 2.084 110 A HA -0.081 4.239 4.320 -0.000 0.000 0.221 110 A C 2.235 179.812 177.584 -0.011 0.000 1.161 110 A CA 1.060 53.091 52.037 -0.009 0.000 0.653 110 A CB -0.577 18.419 19.000 -0.007 0.000 0.802 110 A HN 0.290 nan 8.150 nan 0.000 0.457 111 L N -2.904 118.309 121.223 -0.017 0.000 2.354 111 L HA 0.263 4.603 4.340 -0.000 0.000 0.212 111 L C 1.661 178.523 176.870 -0.014 0.000 1.091 111 L CA 0.799 55.628 54.840 -0.018 0.000 0.828 111 L CB 0.317 42.361 42.059 -0.025 0.000 0.973 111 L HN 0.555 nan 8.230 nan 0.000 0.461 112 G N -0.703 108.089 108.800 -0.013 0.000 2.789 112 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.218 112 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.218 112 G C -0.380 174.513 174.900 -0.011 0.000 0.980 112 G CA -0.461 44.633 45.100 -0.011 0.000 0.848 112 G HN -0.044 nan 8.290 nan 0.000 0.591 113 V N 2.746 122.651 119.914 -0.014 0.000 2.419 113 V HA 0.530 4.650 4.120 -0.000 0.000 0.287 113 V C 0.438 176.523 176.094 -0.014 0.000 1.017 113 V CA -0.330 61.962 62.300 -0.014 0.000 0.844 113 V CB 1.418 33.232 31.823 -0.015 0.000 1.011 113 V HN 0.670 nan 8.190 nan 0.000 0.429 114 S N 3.732 119.425 115.700 -0.012 0.000 2.430 114 S HA 0.779 5.249 4.470 -0.000 0.000 0.282 114 S C 0.062 174.655 174.600 -0.012 0.000 1.186 114 S CA -0.094 58.099 58.200 -0.012 0.000 1.060 114 S CB 1.215 64.409 63.200 -0.010 0.000 0.966 114 S HN 1.187 nan 8.310 nan 0.000 0.501 115 A N 3.249 126.061 122.820 -0.014 0.000 2.515 115 A HA 0.861 5.181 4.320 -0.000 0.000 0.296 115 A C -0.860 176.717 177.584 -0.013 0.000 1.094 115 A CA -1.017 51.013 52.037 -0.012 0.000 0.718 115 A CB 1.518 20.511 19.000 -0.012 0.000 1.307 115 A HN 0.783 nan 8.150 nan 0.000 0.408 116 E N -0.144 120.051 120.200 -0.008 0.000 2.413 116 E HA 0.603 4.953 4.350 -0.000 0.000 0.277 116 E C -0.193 176.405 176.600 -0.003 0.000 0.958 116 E CA -0.685 55.710 56.400 -0.009 0.000 0.779 116 E CB 2.123 31.817 29.700 -0.009 0.000 1.278 116 E HN 1.059 nan 8.360 nan 0.000 0.456 117 A N 1.255 124.071 122.820 -0.006 0.000 2.387 117 A HA 0.606 4.926 4.320 -0.000 0.000 0.251 117 A C -0.306 177.280 177.584 0.003 0.000 1.113 117 A CA 0.284 52.321 52.037 0.001 0.000 0.794 117 A CB 0.139 19.132 19.000 -0.011 0.000 1.069 117 A HN 0.780 nan 8.150 nan 0.000 0.506 118 S N -1.487 114.218 115.700 0.009 0.000 2.581 118 S HA 0.577 5.047 4.470 -0.000 0.000 0.306 118 S C 0.011 174.619 174.600 0.014 0.000 1.080 118 S CA 0.183 58.388 58.200 0.008 0.000 0.925 118 S CB 0.210 63.416 63.200 0.009 0.000 1.128 118 S HN 2.840 nan 8.310 nan 0.000 0.451 119 G N 3.844 112.650 108.800 0.010 0.000 2.601 119 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 119 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 119 G C 0.517 175.426 174.900 0.015 0.000 1.294 119 G CA 0.220 45.328 45.100 0.015 0.000 0.912 119 G HN 0.954 nan 8.290 nan 0.000 0.574 120 R N 0.091 120.606 120.500 0.025 0.000 2.075 120 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 120 R C 1.592 177.919 176.300 0.045 0.000 1.126 120 R CA 1.712 57.828 56.100 0.028 0.000 0.963 120 R CB -0.235 30.092 30.300 0.045 0.000 0.858 120 R HN 0.489 nan 8.270 nan 0.000 0.435 121 N N -0.203 118.538 118.700 0.069 0.000 2.193 121 N HA 0.071 4.811 4.740 -0.000 0.000 0.210 121 N C -0.713 174.869 175.510 0.120 0.000 1.215 121 N CA 0.218 53.337 53.050 0.114 0.000 0.901 121 N CB 0.685 39.245 38.487 0.120 0.000 1.060 121 N HN 0.085 nan 8.380 nan 0.000 0.508 122 D N 0.198 120.646 120.400 0.079 0.000 2.326 122 D HA 0.465 5.105 4.640 -0.000 0.000 0.248 122 D C -0.185 176.150 176.300 0.059 0.000 1.001 122 D CA -0.184 53.856 54.000 0.066 0.000 0.961 122 D CB 1.880 42.705 40.800 0.042 0.000 1.183 122 D HN -0.149 nan 8.370 nan 0.000 0.502 123 L N 1.156 122.410 121.223 0.052 0.000 2.404 123 L HA 0.494 4.834 4.340 -0.000 0.000 0.272 123 L C -0.650 176.232 176.870 0.020 0.000 0.980 123 L CA -1.045 53.816 54.840 0.035 0.000 0.836 123 L CB 1.560 43.644 42.059 0.042 0.000 1.238 123 L HN 0.193 nan 8.230 nan 0.000 0.408 124 V N 1.146 121.066 119.914 0.011 0.000 2.919 124 V HA 0.676 4.796 4.120 -0.000 0.000 0.316 124 V C -0.277 175.817 176.094 -0.000 0.000 1.077 124 V CA -0.770 61.533 62.300 0.005 0.000 0.977 124 V CB 2.274 34.099 31.823 0.004 0.000 1.039 124 V HN 0.348 nan 8.190 nan 0.000 0.441 125 V N 2.998 122.911 119.914 -0.002 0.000 2.313 125 V HA 0.387 4.507 4.120 -0.000 0.000 0.278 125 V C 0.361 176.453 176.094 -0.004 0.000 1.017 125 V CA -0.811 61.486 62.300 -0.005 0.000 0.823 125 V CB 0.927 32.746 31.823 -0.006 0.000 1.010 125 V HN 0.853 nan 8.190 nan 0.000 0.443 126 K N 4.071 124.468 120.400 -0.005 0.000 2.419 126 K HA 0.176 4.496 4.320 -0.000 0.000 0.282 126 K C 0.794 177.391 176.600 -0.005 0.000 1.056 126 K CA 0.135 56.419 56.287 -0.004 0.000 1.035 126 K CB 0.906 33.403 32.500 -0.005 0.000 0.921 126 K HN 0.897 nan 8.250 nan 0.000 0.472 127 T N -1.494 113.057 114.554 -0.005 0.000 3.123 127 T HA 0.147 4.497 4.350 -0.000 0.000 0.266 127 T C 1.185 175.883 174.700 -0.005 0.000 1.170 127 T CA -0.604 61.493 62.100 -0.005 0.000 0.978 127 T CB 0.203 69.068 68.868 -0.005 0.000 2.402 127 T HN 0.256 nan 8.240 nan 0.000 0.525 128 V N 0.303 120.214 119.914 -0.005 0.000 3.612 128 V HA 0.199 4.319 4.120 -0.000 0.000 0.268 128 V C 1.529 177.620 176.094 -0.005 0.000 1.365 128 V CA 0.408 62.705 62.300 -0.005 0.000 1.044 128 V CB -0.168 31.652 31.823 -0.004 0.000 0.820 128 V HN 0.669 nan 8.190 nan 0.000 0.444 129 E N 1.028 121.225 120.200 -0.005 0.000 2.478 129 E HA 0.336 4.686 4.350 -0.000 0.000 0.198 129 E C 1.114 177.711 176.600 -0.005 0.000 1.046 129 E CA 0.881 57.278 56.400 -0.005 0.000 0.870 129 E CB 0.081 29.777 29.700 -0.006 0.000 0.818 129 E HN 0.735 nan 8.360 nan 0.000 0.527 130 G N -0.118 108.679 108.800 -0.004 0.000 2.395 130 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.201 130 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.201 130 G C -1.247 173.651 174.900 -0.004 0.000 1.206 130 G CA -0.465 44.633 45.100 -0.004 0.000 1.210 130 G HN 0.083 nan 8.290 nan 0.000 0.557 131 D N 1.341 121.740 120.400 -0.003 0.000 2.210 131 D HA 0.665 5.305 4.640 -0.000 0.000 0.249 131 D C 0.368 176.666 176.300 -0.003 0.000 1.062 131 D CA 0.039 54.038 54.000 -0.002 0.000 0.891 131 D CB 1.078 41.877 40.800 -0.000 0.000 1.186 131 D HN 0.438 nan 8.370 nan 0.000 0.432 132 R N 1.953 122.451 120.500 -0.002 0.000 2.467 132 R HA 0.149 4.489 4.340 -0.000 0.000 0.299 132 R C -0.327 175.972 176.300 -0.001 0.000 1.120 132 R CA -0.712 55.386 56.100 -0.003 0.000 0.940 132 R CB 1.626 31.923 30.300 -0.005 0.000 1.161 132 R HN 0.223 nan 8.270 nan 0.000 0.506 133 K N 2.159 122.559 120.400 0.000 0.000 2.436 133 K HA 0.032 4.352 4.320 -0.000 0.000 0.282 133 K C 0.933 177.533 176.600 -0.000 0.000 1.044 133 K CA 0.061 56.349 56.287 0.003 0.000 1.028 133 K CB 0.741 33.243 32.500 0.004 0.000 0.919 133 K HN 0.431 nan 8.250 nan 0.000 0.474 134 V N 0.391 120.307 119.914 0.004 0.000 3.528 134 V HA 0.253 4.373 4.120 -0.000 0.000 0.294 134 V C 0.029 176.129 176.094 0.009 0.000 1.404 134 V CA 0.223 62.523 62.300 0.001 0.000 1.065 134 V CB 0.178 32.001 31.823 -0.001 0.000 0.904 134 V HN 0.598 nan 8.190 nan 0.000 0.435 135 S N -0.788 114.925 115.700 0.022 0.000 2.556 135 S HA 0.725 5.195 4.470 -0.000 0.000 0.280 135 S C -0.532 174.100 174.600 0.053 0.000 1.141 135 S CA 0.245 58.473 58.200 0.047 0.000 0.883 135 S CB 1.224 64.484 63.200 0.100 0.000 1.103 135 S HN 1.167 nan 8.310 nan 0.000 0.453 136 G N 1.308 110.132 108.800 0.040 0.000 2.574 136 G HA2 0.800 4.760 3.960 -0.000 0.000 0.299 136 G HA3 0.800 4.760 3.960 -0.000 0.000 0.299 136 G C -0.767 174.170 174.900 0.061 0.000 1.298 136 G CA -0.166 44.965 45.100 0.052 0.000 0.952 136 G HN 1.615 nan 8.290 nan 0.000 0.477 137 S N -1.103 114.677 115.700 0.134 0.000 2.625 137 S HA 0.887 5.357 4.470 -0.000 0.000 0.271 137 S C -0.639 174.129 174.600 0.280 0.000 1.161 137 S CA -0.205 58.115 58.200 0.200 0.000 0.820 137 S CB 1.699 65.150 63.200 0.420 0.000 1.137 137 S HN 2.065 nan 8.310 nan 0.000 0.470 138 A N 0.690 123.764 122.820 0.424 0.000 2.413 138 A HA 0.821 5.141 4.320 -0.000 0.000 0.307 138 A C -1.799 176.123 177.584 0.563 0.000 1.087 138 A CA -0.693 51.612 52.037 0.447 0.000 0.750 138 A CB 1.214 20.464 19.000 0.416 0.000 1.296 138 A HN 1.121 nan 8.150 nan 0.000 0.423 139 Y N 1.423 121.874 120.300 0.252 0.000 2.409 139 Y HA 0.684 5.234 4.550 -0.000 0.000 0.343 139 Y C -0.105 175.910 175.900 0.193 0.000 0.973 139 Y CA -0.646 57.575 58.100 0.201 0.000 1.064 139 Y CB 1.386 39.859 38.460 0.023 0.000 1.207 139 Y HN 0.680 nan 8.280 nan 0.000 0.452 140 R N 4.193 124.575 120.500 -0.197 0.000 2.686 140 R HA 0.414 4.754 4.340 -0.000 0.000 0.286 140 R C -1.277 174.899 176.300 -0.208 0.000 0.969 140 R CA -0.949 55.084 56.100 -0.112 0.000 0.898 140 R CB 2.335 32.575 30.300 -0.099 0.000 1.183 140 R HN 0.822 nan 8.270 nan 0.000 0.456 141 E N 0.408 120.614 120.200 0.009 0.000 2.277 141 E HA 0.410 4.760 4.350 -0.000 0.000 0.266 141 E C -0.288 176.386 176.600 0.122 0.000 0.901 141 E CA -0.566 55.883 56.400 0.081 0.000 0.782 141 E CB 2.392 32.188 29.700 0.160 0.000 1.228 141 E HN 0.672 nan 8.360 nan 0.000 0.424 142 T N -1.801 112.798 114.554 0.075 0.000 2.718 142 T HA 0.366 4.716 4.350 -0.000 0.000 0.267 142 T C 0.839 175.557 174.700 0.031 0.000 0.957 142 T CA -0.719 61.392 62.100 0.019 0.000 1.025 142 T CB 1.023 69.830 68.868 -0.103 0.000 1.355 142 T HN 0.258 nan 8.240 nan 0.000 0.572 143 K N 0.557 120.960 120.400 0.005 0.000 2.062 143 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 143 K C 1.845 178.458 176.600 0.022 0.000 1.051 143 K CA 1.740 58.038 56.287 0.018 0.000 0.941 143 K CB -0.208 32.294 32.500 0.004 0.000 0.719 143 K HN 0.755 nan 8.250 nan 0.000 0.440 144 D N 0.591 120.986 120.400 -0.007 0.000 2.289 144 D HA -0.102 4.538 4.640 -0.000 0.000 0.207 144 D C 0.506 176.827 176.300 0.035 0.000 0.966 144 D CA 0.523 54.525 54.000 0.003 0.000 0.868 144 D CB 0.078 40.862 40.800 -0.026 0.000 0.943 144 D HN 0.182 nan 8.370 nan 0.000 0.514 145 R N -1.241 119.285 120.500 0.044 0.000 2.707 145 R HA 0.668 5.008 4.340 -0.000 0.000 0.272 145 R C -0.392 176.022 176.300 0.189 0.000 1.011 145 R CA -0.988 55.174 56.100 0.102 0.000 0.893 145 R CB 1.213 31.534 30.300 0.035 0.000 1.233 145 R HN -0.067 nan 8.270 nan 0.000 0.464 146 G N 0.841 109.851 108.800 0.349 0.000 2.434 146 G HA2 0.624 4.584 3.960 -0.000 0.000 0.330 146 G HA3 0.624 4.584 3.960 -0.000 0.000 0.330 146 G C -1.788 173.335 174.900 0.371 0.000 1.155 146 G CA -0.723 44.605 45.100 0.380 0.000 0.917 146 G HN 0.479 nan 8.290 nan 0.000 0.493 147 F N 0.847 120.720 119.950 -0.130 0.000 2.730 147 F HA 0.445 4.972 4.527 -0.000 0.000 0.335 147 F C -0.841 175.027 175.800 0.114 0.000 1.212 147 F CA -0.815 57.229 58.000 0.073 0.000 1.016 147 F CB 1.603 40.689 39.000 0.144 0.000 1.290 147 F HN 0.585 nan 8.300 nan 0.000 0.495 148 H N 6.198 125.252 119.070 -0.027 0.000 2.547 148 H HA 0.466 5.022 4.556 0.000 0.000 0.342 148 H C -1.225 174.174 175.328 0.118 0.000 1.048 148 H CA -0.613 55.599 56.048 0.275 0.000 1.204 148 H CB 1.174 31.317 29.762 0.634 0.000 1.493 148 H HN 0.899 nan 8.280 nan 0.000 0.511 149 H N 2.099 121.219 119.070 0.083 0.000 2.928 149 H HA 0.754 5.310 4.556 -0.000 0.000 0.371 149 H C -0.925 174.102 175.328 -0.501 0.000 1.186 149 H CA -1.200 54.693 56.048 -0.259 0.000 1.134 149 H CB 2.628 32.318 29.762 -0.119 0.000 1.824 149 H HN 0.735 nan 8.280 nan 0.000 0.554 150 G N 0.078 108.117 108.800 -1.269 0.000 2.554 150 G HA2 0.475 4.435 3.960 -0.000 0.000 0.306 150 G HA3 0.475 4.435 3.960 -0.000 0.000 0.306 150 G C -1.567 172.668 174.900 -1.108 0.000 1.320 150 G CA -0.735 43.733 45.100 -1.054 0.000 0.800 150 G HN 0.682 nan 8.290 nan 0.000 0.481 151 T N 0.160 114.406 114.554 -0.513 0.000 2.893 151 T HA 0.623 4.973 4.350 -0.000 0.000 0.293 151 T C -0.878 173.778 174.700 -0.072 0.000 1.027 151 T CA -0.298 61.602 62.100 -0.332 0.000 0.988 151 T CB 1.703 70.389 68.868 -0.304 0.000 1.043 151 T HN 0.402 nan 8.240 nan 0.000 0.461 152 L N 2.748 123.946 121.223 -0.042 0.000 2.305 152 L HA 0.502 4.842 4.340 -0.000 0.000 0.284 152 L C -0.362 176.478 176.870 -0.050 0.000 1.013 152 L CA -0.729 54.110 54.840 -0.001 0.000 0.819 152 L CB 1.086 43.164 42.059 0.032 0.000 1.227 152 L HN 0.455 nan 8.230 nan 0.000 0.417 153 L N 4.949 126.148 121.223 -0.041 0.000 2.433 153 L HA 0.164 4.504 4.340 -0.000 0.000 0.284 153 L C 0.904 177.754 176.870 -0.032 0.000 1.120 153 L CA -0.026 54.786 54.840 -0.046 0.000 0.879 153 L CB 0.211 42.248 42.059 -0.037 0.000 1.232 153 L HN 0.703 nan 8.230 nan 0.000 0.454 154 L N 2.307 123.509 121.223 -0.035 0.000 2.262 154 L HA 0.109 4.449 4.340 -0.000 0.000 0.197 154 L C 0.836 177.693 176.870 -0.021 0.000 1.073 154 L CA 0.813 55.639 54.840 -0.022 0.000 0.800 154 L CB -0.025 42.025 42.059 -0.014 0.000 0.987 154 L HN 0.708 nan 8.230 nan 0.000 0.470 155 N N 0.114 118.798 118.700 -0.027 0.000 2.636 155 N HA 0.253 4.993 4.740 -0.000 0.000 0.287 155 N C -0.721 174.778 175.510 -0.019 0.000 1.817 155 N CA -0.058 52.979 53.050 -0.022 0.000 0.842 155 N CB 0.715 39.190 38.487 -0.020 0.000 1.353 155 N HN 0.128 nan 8.380 nan 0.000 0.500 156 A N 0.254 123.064 122.820 -0.016 0.000 2.331 156 A HA 0.376 4.696 4.320 -0.000 0.000 0.283 156 A C -0.369 177.224 177.584 0.015 0.000 1.142 156 A CA -0.455 51.581 52.037 -0.001 0.000 0.812 156 A CB 0.463 19.453 19.000 -0.016 0.000 1.074 156 A HN 0.403 nan 8.150 nan 0.000 0.497 157 D N 2.339 122.767 120.400 0.047 0.000 2.316 157 D HA 0.359 4.999 4.640 -0.000 0.000 0.245 157 D C 0.499 176.794 176.300 -0.009 0.000 1.171 157 D CA -0.257 53.752 54.000 0.015 0.000 0.856 157 D CB 0.937 41.743 40.800 0.009 0.000 1.090 157 D HN 0.283 nan 8.370 nan 0.000 0.476 158 L N 2.802 124.006 121.223 -0.032 0.000 2.375 158 L HA 0.011 4.351 4.340 -0.000 0.000 0.215 158 L C 2.276 179.096 176.870 -0.082 0.000 1.108 158 L CA 0.459 55.275 54.840 -0.040 0.000 0.830 158 L CB -0.497 41.544 42.059 -0.031 0.000 0.959 158 L HN 0.384 nan 8.230 nan 0.000 0.457 159 S N -1.204 114.434 115.700 -0.103 0.000 2.593 159 S HA 0.070 4.540 4.470 -0.000 0.000 0.217 159 S C 1.957 176.434 174.600 -0.206 0.000 0.966 159 S CA -0.183 57.941 58.200 -0.126 0.000 0.914 159 S CB -0.127 63.010 63.200 -0.105 0.000 0.776 159 S HN 0.290 nan 8.310 nan 0.000 0.523 160 R N 0.439 120.759 120.500 -0.300 0.000 2.075 160 R HA 0.150 4.490 4.340 -0.000 0.000 0.226 160 R C 2.105 178.082 176.300 -0.537 0.000 1.114 160 R CA 0.793 56.596 56.100 -0.495 0.000 0.972 160 R CB -1.066 28.767 30.300 -0.777 0.000 0.869 160 R HN 0.413 nan 8.270 nan 0.000 0.437 161 L N 1.405 122.354 121.223 -0.457 0.000 2.021 161 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 161 L C 2.284 179.080 176.870 -0.123 0.000 1.074 161 L CA 2.198 56.939 54.840 -0.166 0.000 0.760 161 L CB -0.894 41.159 42.059 -0.011 0.000 0.889 161 L HN 0.176 nan 8.230 nan 0.000 0.433 162 A N -0.741 121.984 122.820 -0.158 0.000 1.986 162 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 162 A C 1.981 179.428 177.584 -0.228 0.000 1.171 162 A CA 1.878 53.826 52.037 -0.148 0.000 0.640 162 A CB -0.831 18.092 19.000 -0.127 0.000 0.811 162 A HN 0.670 nan 8.150 nan 0.000 0.451 163 N N -1.410 117.048 118.700 -0.402 0.000 2.364 163 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 163 N C 0.557 175.618 175.510 -0.749 0.000 1.022 163 N CA 1.304 53.967 53.050 -0.645 0.000 0.883 163 N CB -0.318 37.575 38.487 -0.988 0.000 0.965 163 N HN 0.714 nan 8.380 nan 0.000 0.438 164 Y N -0.233 120.027 120.300 -0.066 0.000 2.445 164 Y HA 0.376 4.926 4.550 -0.000 0.000 0.247 164 Y C 0.586 176.479 175.900 -0.012 0.000 1.129 164 Y CA -0.336 57.753 58.100 -0.018 0.000 1.251 164 Y CB 0.447 38.918 38.460 0.019 0.000 1.176 164 Y HN -0.164 nan 8.280 nan 0.000 0.522 165 L N 1.001 122.252 121.223 0.046 0.000 2.325 165 L HA 0.344 4.684 4.340 -0.000 0.000 0.279 165 L C -0.335 176.535 176.870 -0.001 0.000 1.054 165 L CA -0.544 54.310 54.840 0.024 0.000 0.804 165 L CB 1.243 43.306 42.059 0.007 0.000 1.200 165 L HN 0.111 nan 8.230 nan 0.000 0.436 166 N N 2.625 121.330 118.700 0.009 0.000 2.530 166 N HA 0.260 5.000 4.740 -0.000 0.000 0.277 166 N C -2.334 173.171 175.510 -0.007 0.000 1.168 166 N CA -1.135 51.918 53.050 0.005 0.000 0.979 166 N CB 0.482 38.982 38.487 0.021 0.000 1.141 166 N HN 0.434 nan 8.380 nan 0.000 0.459 167 P HA -0.011 nan 4.420 nan 0.000 0.268 167 P C -1.182 176.108 177.300 -0.017 0.000 1.204 167 P CA 0.238 63.326 63.100 -0.020 0.000 0.768 167 P CB 0.677 32.364 31.700 -0.021 0.000 0.842 168 D N 2.640 123.026 120.400 -0.024 0.000 2.460 168 D HA 0.119 4.759 4.640 -0.000 0.000 0.232 168 D C 0.783 177.060 176.300 -0.037 0.000 1.079 168 D CA -0.528 53.455 54.000 -0.028 0.000 0.864 168 D CB 0.984 41.764 40.800 -0.033 0.000 1.048 168 D HN 0.022 nan 8.370 nan 0.000 0.523 169 K N 2.165 122.545 120.400 -0.034 0.000 1.991 169 K HA -0.136 4.184 4.320 -0.000 0.000 0.212 169 K C 1.820 178.387 176.600 -0.053 0.000 1.049 169 K CA 1.401 57.666 56.287 -0.037 0.000 0.932 169 K CB 0.146 32.628 32.500 -0.029 0.000 0.717 169 K HN 0.324 nan 8.250 nan 0.000 0.441 170 K N 0.743 121.102 120.400 -0.068 0.000 2.147 170 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 170 K C 2.168 178.700 176.600 -0.112 0.000 1.049 170 K CA 1.235 57.461 56.287 -0.102 0.000 0.936 170 K CB -0.082 32.335 32.500 -0.137 0.000 0.722 170 K HN 0.136 nan 8.250 nan 0.000 0.446 171 K N 1.344 121.686 120.400 -0.096 0.000 2.103 171 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 171 K C 2.023 178.582 176.600 -0.069 0.000 1.052 171 K CA 0.610 56.844 56.287 -0.088 0.000 0.945 171 K CB 0.096 32.553 32.500 -0.072 0.000 0.722 171 K HN 0.026 nan 8.250 nan 0.000 0.443 172 L N 0.280 121.469 121.223 -0.057 0.000 2.156 172 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 172 L C 2.380 179.221 176.870 -0.048 0.000 1.095 172 L CA 0.923 55.735 54.840 -0.047 0.000 0.770 172 L CB -0.237 41.798 42.059 -0.039 0.000 0.914 172 L HN 0.220 nan 8.230 nan 0.000 0.439 173 A N -0.436 122.351 122.820 -0.056 0.000 2.119 173 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 173 A C 2.351 179.896 177.584 -0.064 0.000 1.152 173 A CA 1.268 53.272 52.037 -0.055 0.000 0.708 173 A CB -0.320 18.645 19.000 -0.057 0.000 0.805 173 A HN 0.370 nan 8.150 nan 0.000 0.460 174 A N -0.916 121.857 122.820 -0.078 0.000 1.859 174 A HA 0.285 4.605 4.320 -0.000 0.000 0.212 174 A C 1.332 178.879 177.584 -0.062 0.000 1.238 174 A CA 0.865 52.850 52.037 -0.087 0.000 0.613 174 A CB -0.007 18.920 19.000 -0.122 0.000 0.904 174 A HN 0.252 nan 8.150 nan 0.000 0.457 184 V N 3.404 123.313 119.914 -0.010 0.000 2.389 184 V HA 0.362 4.481 4.120 -0.000 0.000 0.264 184 V C 0.046 176.133 176.094 -0.013 0.000 1.049 184 V CA 0.389 62.682 62.300 -0.011 0.000 0.932 184 V CB 1.177 32.992 31.823 -0.014 0.000 1.011 184 V HN 0.252 nan 8.190 nan 0.000 0.475 185 T N 4.312 118.859 114.554 -0.012 0.000 2.893 185 T HA 0.393 4.743 4.350 -0.000 0.000 0.291 185 T C -0.263 174.429 174.700 -0.013 0.000 1.028 185 T CA -0.625 61.468 62.100 -0.012 0.000 0.995 185 T CB 1.393 70.255 68.868 -0.010 0.000 1.051 185 T HN 0.579 nan 8.240 nan 0.000 0.470 186 N N 2.348 121.040 118.700 -0.014 0.000 2.479 186 N HA 0.296 5.036 4.740 -0.000 0.000 0.285 186 N C 1.317 176.820 175.510 -0.013 0.000 1.075 186 N CA -0.368 52.673 53.050 -0.015 0.000 0.967 186 N CB 1.366 39.844 38.487 -0.015 0.000 1.137 186 N HN 0.501 nan 8.380 nan 0.000 0.472 187 L N 0.842 122.057 121.223 -0.014 0.000 2.353 187 L HA -0.149 4.191 4.340 -0.000 0.000 0.220 187 L C 1.950 178.813 176.870 -0.011 0.000 1.133 187 L CA 1.017 55.849 54.840 -0.012 0.000 0.798 187 L CB -0.802 41.249 42.059 -0.014 0.000 0.922 187 L HN 0.601 nan 8.230 nan 0.000 0.445 188 T N -3.760 110.787 114.554 -0.011 0.000 3.051 188 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 188 T C 1.399 176.094 174.700 -0.008 0.000 1.127 188 T CA 0.708 62.803 62.100 -0.009 0.000 1.107 188 T CB -0.034 68.829 68.868 -0.008 0.000 0.898 188 T HN 0.432 nan 8.240 nan 0.000 0.517 189 E N 1.654 121.849 120.200 -0.009 0.000 2.004 189 E HA 0.046 4.396 4.350 -0.000 0.000 0.192 189 E C 2.168 178.764 176.600 -0.008 0.000 0.987 189 E CA 1.080 57.475 56.400 -0.008 0.000 0.822 189 E CB -0.375 29.320 29.700 -0.009 0.000 0.779 189 E HN 0.437 nan 8.360 nan 0.000 0.458 190 L N 0.398 121.616 121.223 -0.008 0.000 2.189 190 L HA -0.121 4.219 4.340 -0.000 0.000 0.214 190 L C 0.889 177.754 176.870 -0.008 0.000 1.097 190 L CA 0.855 55.690 54.840 -0.008 0.000 0.764 190 L CB -0.676 41.378 42.059 -0.009 0.000 0.900 190 L HN 0.106 nan 8.230 nan 0.000 0.436 191 L N -2.137 119.081 121.223 -0.008 0.000 2.475 191 L HA 0.354 4.694 4.340 -0.000 0.000 0.253 191 L C -1.838 175.028 176.870 -0.006 0.000 1.483 191 L CA -1.387 53.449 54.840 -0.007 0.000 0.869 191 L CB 0.732 42.785 42.059 -0.009 0.000 1.086 191 L HN -0.279 nan 8.230 nan 0.000 0.514 192 P HA -0.292 nan 4.420 nan 0.000 0.233 192 P C 1.413 178.711 177.300 -0.003 0.000 1.141 192 P CA 2.285 65.382 63.100 -0.004 0.000 0.951 192 P CB 0.197 31.896 31.700 -0.003 0.000 0.778 193 G N -2.058 106.741 108.800 -0.002 0.000 3.337 193 G HA2 0.230 4.190 3.960 -0.000 0.000 0.246 193 G HA3 0.230 4.190 3.960 -0.000 0.000 0.246 193 G C 0.282 175.182 174.900 0.001 0.000 1.131 193 G CA -0.303 44.797 45.100 0.000 0.000 0.773 193 G HN 0.268 nan 8.290 nan 0.000 0.544 194 I N 1.251 121.820 120.570 -0.002 0.000 2.752 194 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 194 I C 0.311 176.431 176.117 0.005 0.000 1.197 194 I CA -0.011 61.287 61.300 -0.003 0.000 1.432 194 I CB -0.055 37.939 38.000 -0.009 0.000 1.359 194 I HN -0.228 nan 8.210 nan 0.000 0.571 195 T N 3.529 118.088 114.554 0.007 0.000 2.918 195 T HA 0.134 4.484 4.350 -0.000 0.000 0.283 195 T C 0.875 175.595 174.700 0.035 0.000 1.001 195 T CA -0.188 61.929 62.100 0.028 0.000 1.041 195 T CB 1.301 70.183 68.868 0.024 0.000 1.028 195 T HN 0.761 nan 8.240 nan 0.000 0.511 196 H N 1.421 120.471 119.070 -0.033 0.000 2.290 196 H HA -0.107 4.449 4.556 0.000 0.000 0.298 196 H C 1.796 177.103 175.328 -0.035 0.000 1.087 196 H CA 2.230 58.251 56.048 -0.045 0.000 1.291 196 H CB -0.021 29.715 29.762 -0.044 0.000 1.369 196 H HN 0.681 nan 8.280 nan 0.000 0.492 197 E N 0.324 120.453 120.200 -0.118 0.000 2.114 197 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 197 E C 2.401 178.920 176.600 -0.135 0.000 1.008 197 E CA 1.843 58.160 56.400 -0.138 0.000 0.810 197 E CB -0.144 29.553 29.700 -0.005 0.000 0.739 197 E HN 0.672 nan 8.360 nan 0.000 0.456 198 Q N -0.504 119.243 119.800 -0.088 0.000 2.119 198 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 198 Q C 2.187 178.128 176.000 -0.097 0.000 0.972 198 Q CA 1.210 56.970 55.803 -0.072 0.000 0.847 198 Q CB 0.116 28.831 28.738 -0.040 0.000 0.903 198 Q HN 0.164 nan 8.270 nan 0.000 0.433 199 V N -0.228 119.611 119.914 -0.125 0.000 2.427 199 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 199 V C 2.220 178.208 176.094 -0.176 0.000 1.051 199 V CA 1.341 63.563 62.300 -0.130 0.000 1.048 199 V CB -0.491 31.267 31.823 -0.109 0.000 0.666 199 V HN 0.516 nan 8.190 nan 0.000 0.456 200 C N -0.336 118.803 119.300 -0.267 0.000 2.429 200 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 200 C C 2.785 177.667 174.990 -0.181 0.000 1.262 200 C CA 1.132 59.993 59.018 -0.261 0.000 1.733 200 C CB -0.877 26.656 27.740 -0.346 0.000 2.010 200 C HN 0.629 nan 8.230 nan 0.000 0.483 201 E N 0.993 121.109 120.200 -0.141 0.000 2.085 201 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 201 E C 2.245 178.792 176.600 -0.089 0.000 0.994 201 E CA 1.759 58.103 56.400 -0.095 0.000 0.801 201 E CB -0.183 29.483 29.700 -0.057 0.000 0.743 201 E HN 0.614 nan 8.360 nan 0.000 0.453 202 A N 0.859 123.628 122.820 -0.085 0.000 1.897 202 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 202 A C 2.226 179.770 177.584 -0.067 0.000 1.181 202 A CA 1.002 53.002 52.037 -0.062 0.000 0.620 202 A CB -0.489 18.478 19.000 -0.055 0.000 0.821 202 A HN 0.273 nan 8.150 nan 0.000 0.443 203 I N -0.359 120.152 120.570 -0.098 0.000 2.315 203 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 203 I C 2.507 178.577 176.117 -0.078 0.000 1.117 203 I CA 1.502 62.752 61.300 -0.084 0.000 1.404 203 I CB -0.800 37.116 38.000 -0.140 0.000 1.071 203 I HN 0.219 nan 8.210 nan 0.000 0.419 204 T N 0.503 114.949 114.554 -0.180 0.000 2.569 204 T HA -0.172 4.178 4.350 -0.000 0.000 0.263 204 T C 1.814 176.271 174.700 -0.406 0.000 1.074 204 T CA 1.381 63.271 62.100 -0.351 0.000 1.176 204 T CB -0.280 68.359 68.868 -0.381 0.000 0.863 204 T HN 0.296 nan 8.240 nan 0.000 0.410 205 E N 1.446 121.515 120.200 -0.219 0.000 2.108 205 E HA -0.219 4.131 4.350 -0.000 0.000 0.203 205 E C 2.438 179.098 176.600 0.100 0.000 1.022 205 E CA 1.623 58.023 56.400 0.000 0.000 0.823 205 E CB -0.689 29.037 29.700 0.042 0.000 0.744 205 E HN 0.555 nan 8.360 nan 0.000 0.456 206 A N 0.119 122.989 122.820 0.082 0.000 2.067 206 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 206 A C 1.925 179.653 177.584 0.240 0.000 1.158 206 A CA 1.041 53.154 52.037 0.127 0.000 0.661 206 A CB -0.538 18.504 19.000 0.070 0.000 0.801 206 A HN 0.324 nan 8.150 nan 0.000 0.452 207 F N -1.037 118.985 119.950 0.118 0.000 2.317 207 F HA 0.115 4.642 4.527 0.000 0.000 0.290 207 F C 1.687 177.794 175.800 0.512 0.000 1.075 207 F CA 0.471 58.648 58.000 0.295 0.000 1.380 207 F CB -0.142 39.030 39.000 0.287 0.000 1.093 207 F HN 0.127 nan 8.300 nan 0.000 0.524 208 F N 1.757 121.803 119.950 0.161 0.000 2.043 208 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 208 F C 2.803 178.628 175.800 0.041 0.000 1.121 208 F CA 1.095 59.120 58.000 0.041 0.000 1.199 208 F CB -1.774 37.287 39.000 0.101 0.000 0.968 208 F HN 0.157 nan 8.300 nan 0.000 0.478 209 A N -0.665 122.330 122.820 0.291 0.000 1.892 209 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 209 A C 2.086 179.710 177.584 0.066 0.000 1.188 209 A CA 2.213 54.335 52.037 0.142 0.000 0.631 209 A CB -1.487 17.582 19.000 0.114 0.000 0.822 209 A HN 0.572 nan 8.150 nan 0.000 0.447 210 H N -2.510 116.539 119.070 -0.035 0.000 2.421 210 H HA -0.138 4.418 4.556 -0.000 0.000 0.298 210 H C 1.274 176.389 175.328 -0.355 0.000 1.087 210 H CA 2.039 57.953 56.048 -0.223 0.000 1.330 210 H CB -0.170 29.395 29.762 -0.327 0.000 1.388 210 H HN 0.559 nan 8.280 nan 0.000 0.526 211 Y N -0.650 119.644 120.300 -0.011 0.000 2.457 211 Y HA 0.243 4.793 4.550 -0.000 0.000 0.263 211 Y C 1.843 177.687 175.900 -0.093 0.000 1.164 211 Y CA 0.312 58.364 58.100 -0.080 0.000 1.274 211 Y CB 0.350 38.749 38.460 -0.103 0.000 1.097 211 Y HN 0.393 nan 8.280 nan 0.000 0.523 212 G N 1.210 110.024 108.800 0.023 0.000 2.305 212 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.287 212 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.287 212 G C 0.013 174.897 174.900 -0.027 0.000 1.036 212 G CA 0.862 45.959 45.100 -0.006 0.000 0.887 212 G HN 0.440 nan 8.290 nan 0.000 0.505 213 E N -1.422 118.746 120.200 -0.052 0.000 2.412 213 E HA 0.669 5.019 4.350 -0.000 0.000 0.279 213 E C -0.622 175.708 176.600 -0.450 0.000 0.984 213 E CA -1.201 55.098 56.400 -0.167 0.000 0.788 213 E CB 1.521 31.151 29.700 -0.116 0.000 1.277 213 E HN 0.275 nan 8.360 nan 0.000 0.455 214 R N 1.612 121.759 120.500 -0.588 0.000 2.750 214 R HA 0.663 5.003 4.340 -0.000 0.000 0.281 214 R C -1.381 174.553 176.300 -0.609 0.000 0.972 214 R CA -0.656 54.796 56.100 -1.081 0.000 0.912 214 R CB 1.906 31.834 30.300 -0.619 0.000 1.187 214 R HN 0.347 nan 8.270 nan 0.000 0.464 215 V N -0.490 119.111 119.914 -0.522 0.000 3.049 215 V HA 0.529 4.649 4.120 -0.000 0.000 0.309 215 V C -0.724 175.438 176.094 0.113 0.000 1.148 215 V CA -1.149 61.113 62.300 -0.063 0.000 0.990 215 V CB 2.028 33.893 31.823 0.070 0.000 1.039 215 V HN 0.694 nan 8.190 nan 0.000 0.430 216 E N 2.000 122.251 120.200 0.086 0.000 2.413 216 E HA 0.429 4.779 4.350 -0.000 0.000 0.263 216 E C 0.492 177.181 176.600 0.147 0.000 1.015 216 E CA 0.477 56.944 56.400 0.111 0.000 0.916 216 E CB 1.440 31.178 29.700 0.064 0.000 0.947 216 E HN 1.168 nan 8.360 nan 0.000 0.440 217 A N 3.425 126.333 122.820 0.146 0.000 2.440 217 A HA 0.095 4.415 4.320 -0.000 0.000 0.251 217 A C 0.028 177.666 177.584 0.090 0.000 1.089 217 A CA -0.214 51.902 52.037 0.130 0.000 0.779 217 A CB 0.072 19.138 19.000 0.110 0.000 1.022 217 A HN 0.521 nan 8.150 nan 0.000 0.492 218 E N 2.180 122.430 120.200 0.083 0.000 2.044 218 E HA 0.238 4.588 4.350 -0.000 0.000 0.282 218 E C -0.686 175.953 176.600 0.065 0.000 1.031 218 E CA -0.406 56.026 56.400 0.053 0.000 0.824 218 E CB 0.711 30.427 29.700 0.027 0.000 1.076 218 E HN 0.442 nan 8.360 nan 0.000 0.395 219 I N 5.754 126.357 120.570 0.054 0.000 2.322 219 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 219 I C 0.413 176.559 176.117 0.049 0.000 1.060 219 I CA -0.335 61.002 61.300 0.062 0.000 1.309 219 I CB -0.721 37.304 38.000 0.042 0.000 1.415 219 I HN 0.471 nan 8.210 nan 0.000 0.492 220 I N 3.642 124.268 120.570 0.095 0.000 2.603 220 I HA 0.875 5.045 4.170 -0.000 0.000 0.300 220 I C -0.048 176.100 176.117 0.052 0.000 1.017 220 I CA -0.476 60.880 61.300 0.094 0.000 1.098 220 I CB 2.275 40.344 38.000 0.115 0.000 1.279 220 I HN 0.567 nan 8.210 nan 0.000 0.437 221 S N 3.411 119.020 115.700 -0.152 0.000 2.565 221 S HA 0.563 5.033 4.470 -0.000 0.000 0.269 221 S C -2.558 171.543 174.600 -0.832 0.000 1.153 221 S CA -0.971 56.845 58.200 -0.641 0.000 0.835 221 S CB 1.867 64.856 63.200 -0.352 0.000 1.122 221 S HN 0.572 nan 8.310 nan 0.000 0.462 222 P HA -0.072 nan 4.420 nan 0.000 0.228 222 P C 0.909 178.162 177.300 -0.079 0.000 1.151 222 P CA 1.327 64.134 63.100 -0.489 0.000 0.770 222 P CB -0.801 30.732 31.700 -0.279 0.000 0.786 223 N N -0.874 117.749 118.700 -0.127 0.000 2.459 223 N HA -0.079 4.661 4.740 -0.000 0.000 0.181 223 N C 0.734 176.242 175.510 -0.004 0.000 1.046 223 N CA 0.127 53.158 53.050 -0.031 0.000 0.904 223 N CB -0.015 38.443 38.487 -0.049 0.000 0.964 223 N HN 0.034 nan 8.380 nan 0.000 0.444 224 K N 0.854 121.240 120.400 -0.023 0.000 2.482 224 K HA 0.157 4.477 4.320 -0.000 0.000 0.251 224 K C -1.212 175.384 176.600 -0.007 0.000 0.936 224 K CA -0.536 55.747 56.287 -0.005 0.000 0.791 224 K CB 1.967 34.450 32.500 -0.028 0.000 1.213 224 K HN -0.110 nan 8.250 nan 0.000 0.428 225 T N 5.975 120.545 114.554 0.027 0.000 2.792 225 T HA 0.077 4.427 4.350 -0.000 0.000 0.286 225 T C -2.210 172.408 174.700 -0.137 0.000 0.970 225 T CA -0.631 61.467 62.100 -0.004 0.000 1.187 225 T CB 0.165 69.079 68.868 0.076 0.000 0.915 225 T HN 0.401 nan 8.240 nan 0.000 0.529 226 P HA 0.212 nan 4.420 nan 0.000 0.274 226 P C -0.292 176.858 177.300 -0.250 0.000 1.246 226 P CA -0.593 62.299 63.100 -0.347 0.000 0.795 226 P CB 0.497 31.845 31.700 -0.587 0.000 1.006 227 D N 0.891 121.190 120.400 -0.168 0.000 2.551 227 D HA 0.275 4.915 4.640 -0.000 0.000 0.223 227 D C -1.007 175.231 176.300 -0.104 0.000 1.144 227 D CA 0.223 54.163 54.000 -0.100 0.000 1.025 227 D CB -1.145 39.616 40.800 -0.065 0.000 1.085 227 D HN 0.168 nan 8.370 nan 0.000 0.506 228 L N 3.209 124.375 121.223 -0.094 0.000 2.464 228 L HA 0.478 4.818 4.340 -0.000 0.000 0.266 228 L C -2.250 174.639 176.870 0.032 0.000 0.965 228 L CA -2.007 52.803 54.840 -0.050 0.000 0.833 228 L CB 2.436 44.447 42.059 -0.081 0.000 1.296 228 L HN 0.084 nan 8.230 nan 0.000 0.405 229 P HA 0.206 nan 4.420 nan 0.000 0.275 229 P C -0.463 176.870 177.300 0.056 0.000 1.228 229 P CA -0.096 63.023 63.100 0.031 0.000 0.786 229 P CB 0.366 32.067 31.700 0.002 0.000 0.927 230 N N -0.955 117.777 118.700 0.053 0.000 2.693 230 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 230 N C 0.295 175.831 175.510 0.044 0.000 1.119 230 N CA 0.264 53.334 53.050 0.034 0.000 0.717 230 N CB -1.872 36.609 38.487 -0.010 0.000 1.071 230 N HN 0.369 nan 8.380 nan 0.000 0.555 231 F N 1.070 121.012 119.950 -0.014 0.000 2.075 231 F HA -0.048 4.479 4.527 -0.000 0.000 0.297 231 F C 2.338 178.184 175.800 0.078 0.000 1.113 231 F CA 1.746 59.743 58.000 -0.005 0.000 1.218 231 F CB -0.578 38.405 39.000 -0.029 0.000 0.984 231 F HN 0.201 nan 8.300 nan 0.000 0.472 232 A N -0.159 122.750 122.820 0.147 0.000 1.927 232 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 232 A C 2.076 179.645 177.584 -0.024 0.000 1.185 232 A CA 2.336 54.442 52.037 0.114 0.000 0.639 232 A CB -1.041 18.043 19.000 0.140 0.000 0.820 232 A HN 0.528 nan 8.150 nan 0.000 0.451 233 E N -0.892 119.274 120.200 -0.055 0.000 2.122 233 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 233 E C 1.999 178.517 176.600 -0.137 0.000 0.977 233 E CA 1.653 58.004 56.400 -0.081 0.000 0.820 233 E CB -0.512 29.151 29.700 -0.061 0.000 0.770 233 E HN 0.507 nan 8.360 nan 0.000 0.462 234 T N 0.697 115.141 114.554 -0.184 0.000 2.708 234 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 234 T C 1.398 175.968 174.700 -0.217 0.000 1.037 234 T CA 1.360 63.323 62.100 -0.228 0.000 1.146 234 T CB -0.539 68.174 68.868 -0.259 0.000 0.865 234 T HN 0.214 nan 8.240 nan 0.000 0.435 235 F N 2.451 122.073 119.950 -0.546 0.000 2.102 235 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 235 F C 2.493 178.200 175.800 -0.156 0.000 1.105 235 F CA 0.580 58.341 58.000 -0.399 0.000 1.239 235 F CB -1.127 37.526 39.000 -0.577 0.000 0.991 235 F HN 0.151 nan 8.300 nan 0.000 0.474 236 A N 0.676 123.336 122.820 -0.266 0.000 1.917 236 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 236 A C 2.419 179.884 177.584 -0.198 0.000 1.182 236 A CA 2.038 53.907 52.037 -0.279 0.000 0.633 236 A CB -0.733 18.167 19.000 -0.167 0.000 0.819 236 A HN 0.469 nan 8.150 nan 0.000 0.448 237 R N -1.469 118.935 120.500 -0.161 0.000 2.062 237 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 237 R C 2.514 178.738 176.300 -0.127 0.000 1.128 237 R CA 1.437 57.445 56.100 -0.154 0.000 0.960 237 R CB -0.309 29.857 30.300 -0.224 0.000 0.855 237 R HN 0.614 nan 8.270 nan 0.000 0.432 238 Q N 0.986 120.731 119.800 -0.092 0.000 2.135 238 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 238 Q C 1.510 177.648 176.000 0.229 0.000 0.981 238 Q CA 2.190 58.047 55.803 0.090 0.000 0.856 238 Q CB 0.007 28.835 28.738 0.149 0.000 0.902 238 Q HN 0.323 nan 8.270 nan 0.000 0.425 239 S N -1.498 114.206 115.700 0.006 0.000 2.605 239 S HA 0.257 4.727 4.470 -0.000 0.000 0.217 239 S C 0.413 174.823 174.600 -0.316 0.000 0.958 239 S CA -0.290 57.747 58.200 -0.272 0.000 0.919 239 S CB 0.229 63.222 63.200 -0.346 0.000 0.780 239 S HN 0.108 nan 8.310 nan 0.000 0.507 240 S N 1.874 117.524 115.700 -0.083 0.000 2.533 240 S HA 0.116 4.586 4.470 -0.000 0.000 0.282 240 S C 0.423 175.080 174.600 0.095 0.000 1.304 240 S CA -0.657 57.558 58.200 0.025 0.000 1.063 240 S CB 0.264 63.534 63.200 0.117 0.000 0.881 240 S HN 0.717 nan 8.310 nan 0.000 0.493 241 W N 3.494 124.768 121.300 -0.044 0.000 2.325 241 W HA -0.166 4.494 4.660 0.000 0.000 0.299 241 W C 1.716 178.329 176.519 0.157 0.000 1.215 241 W CA 1.294 58.677 57.345 0.063 0.000 1.244 241 W CB 0.062 29.538 29.460 0.026 0.000 1.140 241 W HN 0.719 nan 8.180 nan 0.000 0.523 242 E N -0.693 119.736 120.200 0.383 0.000 2.208 242 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 242 E C 1.888 178.577 176.600 0.148 0.000 0.988 242 E CA 1.385 57.953 56.400 0.280 0.000 0.828 242 E CB -1.010 28.890 29.700 0.333 0.000 0.763 242 E HN 0.622 nan 8.360 nan 0.000 0.478 243 W N 1.577 122.864 121.300 -0.022 0.000 2.525 243 W HA -0.062 4.598 4.660 -0.000 0.000 0.288 243 W C 1.165 177.623 176.519 -0.103 0.000 1.200 243 W CA 0.828 58.148 57.345 -0.041 0.000 1.349 243 W CB -0.104 29.343 29.460 -0.022 0.000 1.102 243 W HN 0.019 nan 8.180 nan 0.000 0.558 244 N N -0.183 118.318 118.700 -0.332 0.000 2.109 244 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 244 N C 1.572 176.653 175.510 -0.714 0.000 1.034 244 N CA 2.252 54.988 53.050 -0.524 0.000 0.846 244 N CB -0.738 37.628 38.487 -0.202 0.000 1.010 244 N HN -0.014 nan 8.380 nan 0.000 0.425 245 F N 0.079 119.567 119.950 -0.771 0.000 2.202 245 F HA 0.297 4.824 4.527 0.000 0.000 0.279 245 F C 1.676 177.108 175.800 -0.615 0.000 1.077 245 F CA 1.069 58.538 58.000 -0.885 0.000 1.193 245 F CB -0.650 37.506 39.000 -1.408 0.000 1.090 245 F HN 0.072 nan 8.300 nan 0.000 0.516 246 G N 0.769 109.227 108.800 -0.570 0.000 2.819 246 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.682 246 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.682 246 G C -0.724 174.295 174.900 0.198 0.000 1.481 246 G CA -0.841 44.190 45.100 -0.114 0.000 0.904 246 G HN 0.313 nan 8.290 nan 0.000 0.563 247 Q N 0.152 120.150 119.800 0.330 0.000 2.364 247 Q HA 0.494 4.834 4.340 -0.000 0.000 0.267 247 Q C 1.039 177.070 176.000 0.052 0.000 0.999 247 Q CA 0.122 56.068 55.803 0.239 0.000 0.886 247 Q CB 0.968 29.798 28.738 0.153 0.000 1.243 247 Q HN 1.468 nan 8.270 nan 0.000 0.415 248 A N 4.592 127.108 122.820 -0.507 0.000 2.587 248 A HA 0.108 4.428 4.320 -0.000 0.000 0.235 248 A C -1.853 175.666 177.584 -0.109 0.000 1.044 248 A CA -0.899 50.846 52.037 -0.486 0.000 0.754 248 A CB -0.547 17.974 19.000 -0.798 0.000 0.968 248 A HN 0.484 nan 8.150 nan 0.000 0.509 249 P HA 0.300 nan 4.420 nan 0.000 0.267 249 P C -0.642 176.721 177.300 0.106 0.000 1.205 249 P CA 0.337 63.533 63.100 0.160 0.000 0.765 249 P CB 0.879 32.606 31.700 0.045 0.000 0.828 250 A N 4.148 126.934 122.820 -0.058 0.000 2.483 250 A HA 0.665 4.985 4.320 -0.000 0.000 0.308 250 A C -1.021 176.375 177.584 -0.314 0.000 1.291 250 A CA -0.465 51.509 52.037 -0.104 0.000 0.774 250 A CB -0.014 18.889 19.000 -0.161 0.000 1.134 250 A HN 0.379 nan 8.150 nan 0.000 0.471 251 F N 0.330 120.330 119.950 0.084 0.000 2.629 251 F HA 0.469 4.996 4.527 0.000 0.000 0.316 251 F C 1.433 177.249 175.800 0.027 0.000 1.081 251 F CA -0.084 57.965 58.000 0.081 0.000 0.954 251 F CB 2.345 41.436 39.000 0.152 0.000 1.337 251 F HN 0.429 nan 8.300 nan 0.000 0.474 252 S N -1.534 114.285 115.700 0.199 0.000 2.517 252 S HA 0.220 4.690 4.470 -0.000 0.000 0.214 252 S C -0.184 174.284 174.600 -0.219 0.000 0.991 252 S CA 0.298 58.504 58.200 0.010 0.000 0.906 252 S CB -0.551 62.652 63.200 0.005 0.000 0.789 252 S HN 0.619 nan 8.310 nan 0.000 0.513 253 H N 0.243 119.099 119.070 -0.357 0.000 2.622 253 H HA 0.783 5.339 4.556 0.000 0.000 0.363 253 H C -1.189 173.794 175.328 -0.573 0.000 1.151 253 H CA -0.829 54.822 56.048 -0.662 0.000 1.184 253 H CB 1.784 30.606 29.762 -1.568 0.000 1.643 253 H HN 0.213 nan 8.280 nan 0.000 0.531 254 L N 2.791 123.870 121.223 -0.240 0.000 2.482 254 L HA 0.476 4.816 4.340 -0.000 0.000 0.269 254 L C -2.019 174.882 176.870 0.051 0.000 0.967 254 L CA -0.295 54.454 54.840 -0.151 0.000 0.851 254 L CB 1.051 42.999 42.059 -0.186 0.000 1.242 254 L HN 0.565 nan 8.230 nan 0.000 0.404 255 L N 4.626 125.988 121.223 0.232 0.000 2.341 255 L HA 0.742 5.082 4.340 -0.000 0.000 0.278 255 L C -1.207 175.916 176.870 0.420 0.000 1.005 255 L CA -0.639 54.407 54.840 0.343 0.000 0.818 255 L CB 1.938 44.212 42.059 0.358 0.000 1.259 255 L HN 0.740 nan 8.230 nan 0.000 0.418 256 D N 0.857 121.493 120.400 0.393 0.000 2.596 256 D HA 0.720 5.360 4.640 -0.000 0.000 0.234 256 D C -1.039 175.264 176.300 0.005 0.000 1.181 256 D CA -0.632 53.483 54.000 0.191 0.000 0.856 256 D CB 2.449 43.283 40.800 0.058 0.000 1.498 256 D HN 0.316 nan 8.370 nan 0.000 0.446 257 E N -0.569 119.391 120.200 -0.400 0.000 2.390 257 E HA 0.560 4.910 4.350 -0.000 0.000 0.280 257 E C -1.913 174.201 176.600 -0.811 0.000 0.992 257 E CA -0.742 55.171 56.400 -0.812 0.000 0.790 257 E CB 1.800 30.377 29.700 -1.873 0.000 1.248 257 E HN 0.433 nan 8.360 nan 0.000 0.447 258 R N 2.825 122.843 120.500 -0.803 0.000 2.343 258 R HA 0.636 4.976 4.340 -0.000 0.000 0.320 258 R C -1.556 174.243 176.300 -0.835 0.000 0.956 258 R CA -0.194 55.524 56.100 -0.637 0.000 0.836 258 R CB 0.243 30.327 30.300 -0.360 0.000 1.151 258 R HN 0.385 nan 8.270 nan 0.000 0.450 259 F N 0.486 120.031 119.950 -0.675 0.000 2.572 259 F HA 0.308 4.835 4.527 -0.000 0.000 0.342 259 F C 1.850 177.289 175.800 -0.601 0.000 1.064 259 F CA -0.420 57.128 58.000 -0.753 0.000 1.008 259 F CB 1.574 39.739 39.000 -1.392 0.000 1.303 259 F HN 0.669 nan 8.300 nan 0.000 0.492 260 T N -2.999 111.439 114.554 -0.194 0.000 2.929 260 T HA -0.173 4.177 4.350 -0.000 0.000 0.271 260 T C 1.071 175.759 174.700 -0.020 0.000 1.085 260 T CA 1.250 63.311 62.100 -0.066 0.000 1.125 260 T CB -0.411 68.495 68.868 0.064 0.000 0.874 260 T HN 0.767 nan 8.240 nan 0.000 0.494 261 W N 1.138 122.483 121.300 0.075 0.000 3.127 261 W HA 0.605 5.265 4.660 -0.000 0.000 0.344 261 W C 0.354 176.897 176.519 0.040 0.000 1.151 261 W CA -0.450 56.915 57.345 0.033 0.000 1.765 261 W CB -0.154 29.300 29.460 -0.010 0.000 1.085 261 W HN 0.490 nan 8.180 nan 0.000 0.596 262 G N 0.381 109.012 108.800 -0.282 0.000 2.352 262 G HA2 0.309 4.269 3.960 -0.000 0.000 0.305 262 G HA3 0.309 4.269 3.960 -0.000 0.000 0.305 262 G C -0.733 173.995 174.900 -0.287 0.000 1.537 262 G CA -0.472 44.534 45.100 -0.156 0.000 0.959 262 G HN 0.268 nan 8.290 nan 0.000 0.668 263 G N -1.406 107.312 108.800 -0.137 0.000 2.503 263 G HA2 0.643 4.603 3.960 -0.000 0.000 0.257 263 G HA3 0.643 4.603 3.960 -0.000 0.000 0.257 263 G C -0.516 174.357 174.900 -0.045 0.000 1.214 263 G CA -0.154 44.862 45.100 -0.139 0.000 0.839 263 G HN 1.327 nan 8.290 nan 0.000 0.559 264 V N 1.540 121.416 119.914 -0.064 0.000 2.686 264 V HA 0.389 4.509 4.120 -0.000 0.000 0.306 264 V C -0.659 175.488 176.094 0.089 0.000 1.065 264 V CA -0.769 61.568 62.300 0.061 0.000 0.894 264 V CB 1.982 33.868 31.823 0.104 0.000 1.004 264 V HN 0.882 nan 8.190 nan 0.000 0.424 265 E N 3.967 124.303 120.200 0.226 0.000 2.199 265 E HA 0.617 4.967 4.350 -0.000 0.000 0.265 265 E C -1.276 175.522 176.600 0.331 0.000 0.882 265 E CA -0.780 55.777 56.400 0.262 0.000 0.759 265 E CB 2.710 32.625 29.700 0.359 0.000 1.148 265 E HN 0.446 nan 8.360 nan 0.000 0.412 266 L N 3.648 125.036 121.223 0.276 0.000 2.316 266 L HA 0.331 4.671 4.340 -0.000 0.000 0.280 266 L C -1.339 175.674 176.870 0.239 0.000 1.006 266 L CA -0.339 54.673 54.840 0.287 0.000 0.836 266 L CB 0.589 42.850 42.059 0.337 0.000 1.221 266 L HN 0.580 nan 8.230 nan 0.000 0.418 267 H N 6.028 125.161 119.070 0.105 0.000 2.457 267 H HA 0.673 5.229 4.556 -0.000 0.000 0.335 267 H C -1.152 173.973 175.328 -0.338 0.000 1.115 267 H CA -0.082 55.878 56.048 -0.147 0.000 1.219 267 H CB 1.492 31.003 29.762 -0.419 0.000 1.471 267 H HN 0.647 nan 8.280 nan 0.000 0.491 268 F N -0.618 119.217 119.950 -0.192 0.000 2.744 268 F HA 0.324 4.851 4.527 0.000 0.000 0.311 268 F C -1.599 174.326 175.800 0.209 0.000 1.144 268 F CA -1.285 56.678 58.000 -0.063 0.000 0.938 268 F CB 0.954 39.876 39.000 -0.130 0.000 1.292 268 F HN 0.155 nan 8.300 nan 0.000 0.444 269 D N 1.548 122.163 120.400 0.358 0.000 2.192 269 D HA 0.601 5.240 4.640 -0.000 0.000 0.246 269 D C -0.838 175.501 176.300 0.064 0.000 1.042 269 D CA -0.332 53.782 54.000 0.189 0.000 0.847 269 D CB 2.521 43.449 40.800 0.213 0.000 1.186 269 D HN 0.498 nan 8.370 nan 0.000 0.461 270 V N 2.273 122.120 119.914 -0.113 0.000 2.417 270 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 270 V C -0.047 176.059 176.094 0.018 0.000 1.024 270 V CA -0.599 61.632 62.300 -0.117 0.000 0.861 270 V CB 1.452 33.044 31.823 -0.384 0.000 0.985 270 V HN 0.405 nan 8.190 nan 0.000 0.436 271 E N 3.119 123.359 120.200 0.066 0.000 2.292 271 E HA 0.502 4.852 4.350 -0.000 0.000 0.272 271 E C -0.701 175.970 176.600 0.119 0.000 0.881 271 E CA -0.980 55.469 56.400 0.083 0.000 0.754 271 E CB 2.046 31.789 29.700 0.072 0.000 1.201 271 E HN 0.567 nan 8.360 nan 0.000 0.425 272 K N 1.077 121.543 120.400 0.111 0.000 3.071 272 K HA -0.273 4.047 4.320 -0.000 0.000 0.265 272 K C 0.642 177.363 176.600 0.201 0.000 1.060 272 K CA 0.652 57.024 56.287 0.142 0.000 0.767 272 K CB -1.478 31.107 32.500 0.141 0.000 1.241 272 K HN 1.083 nan 8.250 nan 0.000 0.486 273 G N -0.791 108.080 108.800 0.119 0.000 2.162 273 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 273 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 273 G C -0.240 174.593 174.900 -0.113 0.000 0.976 273 G CA 0.873 45.988 45.100 0.026 0.000 0.655 273 G HN 0.590 nan 8.290 nan 0.000 0.533 274 H N -1.131 117.988 119.070 0.080 0.000 2.747 274 H HA 0.648 5.204 4.556 -0.000 0.000 0.371 274 H C 0.359 175.713 175.328 0.045 0.000 1.161 274 H CA -0.862 55.228 56.048 0.070 0.000 1.167 274 H CB 1.306 31.097 29.762 0.049 0.000 1.732 274 H HN 0.165 nan 8.280 nan 0.000 0.544 275 I N 1.955 122.617 120.570 0.154 0.000 2.471 275 I HA -0.003 4.167 4.170 -0.000 0.000 0.286 275 I C 1.031 177.226 176.117 0.131 0.000 1.079 275 I CA 0.190 61.550 61.300 0.100 0.000 1.398 275 I CB 1.148 39.171 38.000 0.039 0.000 1.403 275 I HN 0.826 nan 8.210 nan 0.000 0.530 276 T N 3.344 117.978 114.554 0.134 0.000 3.037 276 T HA 0.157 4.507 4.350 -0.000 0.000 0.252 276 T C 0.544 175.333 174.700 0.147 0.000 1.073 276 T CA -0.092 62.081 62.100 0.121 0.000 1.091 276 T CB 0.143 69.072 68.868 0.103 0.000 0.935 276 T HN 0.716 nan 8.240 nan 0.000 0.488 277 R N -0.011 120.621 120.500 0.218 0.000 2.604 277 R HA 0.764 5.104 4.340 -0.000 0.000 0.261 277 R C -2.057 174.477 176.300 0.390 0.000 1.080 277 R CA -1.115 55.171 56.100 0.309 0.000 0.917 277 R CB 1.155 31.661 30.300 0.343 0.000 1.252 277 R HN 0.165 nan 8.270 nan 0.000 0.456 278 A N 1.761 124.740 122.820 0.265 0.000 2.549 278 A HA 0.636 4.956 4.320 -0.000 0.000 0.297 278 A C -1.588 175.938 177.584 -0.097 0.000 1.061 278 A CA -0.708 51.337 52.037 0.014 0.000 0.690 278 A CB 2.658 21.672 19.000 0.023 0.000 1.287 278 A HN 0.713 nan 8.150 nan 0.000 0.402 279 Q N 0.935 120.530 119.800 -0.341 0.000 2.289 279 Q HA 0.620 4.960 4.340 -0.000 0.000 0.270 279 Q C -2.038 173.803 176.000 -0.264 0.000 1.038 279 Q CA -0.512 55.124 55.803 -0.278 0.000 0.812 279 Q CB 2.502 31.115 28.738 -0.208 0.000 1.300 279 Q HN 0.649 nan 8.270 nan 0.000 0.427 280 V N 4.130 123.843 119.914 -0.334 0.000 2.555 280 V HA 0.609 4.729 4.120 -0.000 0.000 0.302 280 V C -0.943 174.892 176.094 -0.432 0.000 1.038 280 V CA -0.452 61.738 62.300 -0.183 0.000 0.887 280 V CB 1.318 33.120 31.823 -0.034 0.000 0.991 280 V HN 0.620 nan 8.190 nan 0.000 0.434 281 F N 1.754 121.799 119.950 0.158 0.000 2.546 281 F HA 0.804 5.331 4.527 0.000 0.000 0.320 281 F C 0.329 176.196 175.800 0.111 0.000 1.076 281 F CA -0.478 57.594 58.000 0.121 0.000 0.928 281 F CB 2.420 41.499 39.000 0.132 0.000 1.189 281 F HN 0.474 nan 8.300 nan 0.000 0.465 282 T N -0.183 114.532 114.554 0.269 0.000 2.840 282 T HA 0.290 4.640 4.350 -0.000 0.000 0.317 282 T C -0.940 173.849 174.700 0.149 0.000 1.401 282 T CA -0.668 61.547 62.100 0.191 0.000 1.028 282 T CB 1.273 70.258 68.868 0.196 0.000 1.317 282 T HN 0.697 nan 8.240 nan 0.000 0.495 283 D N 0.964 121.434 120.400 0.116 0.000 2.395 283 D HA 0.212 4.852 4.640 -0.000 0.000 0.213 283 D C 0.795 177.164 176.300 0.115 0.000 1.110 283 D CA -0.201 53.853 54.000 0.091 0.000 0.835 283 D CB 0.062 40.894 40.800 0.054 0.000 0.965 283 D HN 0.344 nan 8.370 nan 0.000 0.505 284 S N 0.296 116.098 115.700 0.169 0.000 2.558 284 S HA 0.014 4.484 4.470 -0.000 0.000 0.291 284 S C 1.382 176.073 174.600 0.152 0.000 1.306 284 S CA -0.427 57.910 58.200 0.229 0.000 1.056 284 S CB 0.318 63.726 63.200 0.347 0.000 0.836 284 S HN 0.284 nan 8.310 nan 0.000 0.504 285 L N 2.898 124.206 121.223 0.140 0.000 2.141 285 L HA 0.025 4.365 4.340 -0.000 0.000 0.209 285 L C 1.142 178.061 176.870 0.082 0.000 1.094 285 L CA 0.730 55.632 54.840 0.104 0.000 0.763 285 L CB -0.283 41.837 42.059 0.101 0.000 0.908 285 L HN 0.610 nan 8.230 nan 0.000 0.437 286 N N -0.339 118.401 118.700 0.067 0.000 2.706 286 N HA 0.186 4.926 4.740 -0.000 0.000 0.240 286 N C -2.087 173.433 175.510 0.018 0.000 1.039 286 N CA -2.078 50.998 53.050 0.042 0.000 0.888 286 N CB 1.227 39.731 38.487 0.028 0.000 1.128 286 N HN -0.192 nan 8.380 nan 0.000 0.512 287 P HA 0.043 nan 4.420 nan 0.000 0.230 287 P C 0.968 178.258 177.300 -0.016 0.000 1.158 287 P CA 0.447 63.568 63.100 0.034 0.000 0.769 287 P CB 0.283 32.023 31.700 0.065 0.000 0.807 288 A N 1.121 123.941 122.820 -0.001 0.000 1.892 288 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 288 A C -0.066 177.408 177.584 -0.183 0.000 1.188 288 A CA 2.024 54.077 52.037 0.025 0.000 0.631 288 A CB -2.267 16.851 19.000 0.197 0.000 0.822 288 A HN 0.221 nan 8.150 nan 0.000 0.447 289 P HA -0.106 nan 4.420 nan 0.000 0.216 289 P C 1.296 178.327 177.300 -0.448 0.000 1.150 289 P CA 0.839 63.345 63.100 -0.989 0.000 0.837 289 P CB -0.106 31.037 31.700 -0.928 0.000 0.786 290 L N -0.629 120.448 121.223 -0.242 0.000 2.109 290 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 290 L C 2.345 179.175 176.870 -0.067 0.000 1.086 290 L CA 1.641 56.422 54.840 -0.099 0.000 0.760 290 L CB -1.078 40.980 42.059 -0.001 0.000 0.910 290 L HN -0.060 nan 8.230 nan 0.000 0.437 291 E N -0.378 119.788 120.200 -0.058 0.000 2.077 291 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 291 E C 2.309 178.905 176.600 -0.007 0.000 0.989 291 E CA 1.147 57.533 56.400 -0.023 0.000 0.800 291 E CB -0.234 29.474 29.700 0.014 0.000 0.746 291 E HN 0.514 nan 8.360 nan 0.000 0.452 292 A N 1.054 123.867 122.820 -0.011 0.000 1.898 292 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 292 A C 2.163 179.749 177.584 0.002 0.000 1.181 292 A CA 0.918 52.980 52.037 0.042 0.000 0.620 292 A CB -0.566 18.527 19.000 0.155 0.000 0.819 292 A HN 0.240 nan 8.150 nan 0.000 0.442 293 L N 0.064 121.253 121.223 -0.057 0.000 2.013 293 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 293 L C 2.640 179.500 176.870 -0.017 0.000 1.073 293 L CA 2.421 57.238 54.840 -0.037 0.000 0.753 293 L CB -0.785 41.245 42.059 -0.049 0.000 0.890 293 L HN 0.349 nan 8.230 nan 0.000 0.432 294 A N -0.494 122.314 122.820 -0.020 0.000 1.908 294 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 294 A C 2.371 179.955 177.584 0.000 0.000 1.181 294 A CA 1.670 53.696 52.037 -0.019 0.000 0.627 294 A CB -1.689 17.285 19.000 -0.043 0.000 0.818 294 A HN 0.563 nan 8.150 nan 0.000 0.445 295 G N -0.752 108.056 108.800 0.012 0.000 2.442 295 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 295 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 295 G C 1.713 176.630 174.900 0.027 0.000 1.141 295 G CA 0.846 45.962 45.100 0.027 0.000 0.763 295 G HN 0.553 nan 8.290 nan 0.000 0.554 296 R N -0.366 120.146 120.500 0.021 0.000 2.240 296 R HA 0.237 4.577 4.340 -0.000 0.000 0.203 296 R C 2.335 178.642 176.300 0.012 0.000 1.011 296 R CA 0.045 56.157 56.100 0.020 0.000 1.007 296 R CB -0.188 30.125 30.300 0.021 0.000 0.911 296 R HN 0.359 nan 8.270 nan 0.000 0.468 297 L N 1.020 122.243 121.223 0.000 0.000 2.291 297 L HA -0.064 4.276 4.340 -0.000 0.000 0.214 297 L C 0.504 177.382 176.870 0.013 0.000 1.120 297 L CA 0.516 55.347 54.840 -0.014 0.000 0.799 297 L CB -0.244 41.781 42.059 -0.056 0.000 0.925 297 L HN 0.067 nan 8.230 nan 0.000 0.446 298 Q N 0.883 120.702 119.800 0.032 0.000 2.263 298 Q HA 0.091 4.431 4.340 -0.000 0.000 0.289 298 Q C 1.228 177.263 176.000 0.058 0.000 1.061 298 Q CA 1.059 56.895 55.803 0.054 0.000 0.927 298 Q CB 0.198 28.969 28.738 0.056 0.000 1.154 298 Q HN 0.435 nan 8.270 nan 0.000 0.378 299 G N 1.514 110.360 108.800 0.078 0.000 2.179 299 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 299 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 299 G C 0.437 175.437 174.900 0.167 0.000 0.977 299 G CA 0.003 45.157 45.100 0.090 0.000 0.641 299 G HN 0.746 nan 8.290 nan 0.000 0.533 300 C N 1.151 120.528 119.300 0.128 0.000 2.662 300 C HA 0.561 5.021 4.460 -0.000 0.000 0.420 300 C C 1.481 176.550 174.990 0.132 0.000 1.314 300 C CA -0.511 58.576 59.018 0.115 0.000 1.963 300 C CB -0.401 27.360 27.740 0.036 0.000 2.686 300 C HN 0.876 nan 8.230 nan 0.000 0.609 301 L N 6.279 127.533 121.223 0.052 0.000 2.540 301 L HA 0.125 4.465 4.340 -0.000 0.000 0.276 301 L C -0.171 176.657 176.870 -0.069 0.000 1.212 301 L CA 0.339 55.061 54.840 -0.196 0.000 0.893 301 L CB 0.081 42.032 42.059 -0.180 0.000 1.138 301 L HN 0.754 nan 8.230 nan 0.000 0.491 302 Y N 6.798 126.967 120.300 -0.218 0.000 2.570 302 Y HA 0.413 4.963 4.550 0.000 0.000 0.336 302 Y C -0.108 175.711 175.900 -0.135 0.000 1.284 302 Y CA -0.113 57.892 58.100 -0.158 0.000 1.761 302 Y CB -0.507 37.886 38.460 -0.112 0.000 1.724 302 Y HN 0.662 nan 8.280 nan 0.000 0.455 303 R N 2.723 122.998 120.500 -0.374 0.000 2.561 303 R HA 0.510 4.850 4.340 -0.000 0.000 0.266 303 R C 0.555 176.684 176.300 -0.284 0.000 1.091 303 R CA 0.157 56.039 56.100 -0.363 0.000 0.927 303 R CB 1.225 31.395 30.300 -0.217 0.000 1.240 303 R HN 0.492 nan 8.270 nan 0.000 0.449 304 A N 2.982 125.633 122.820 -0.280 0.000 1.896 304 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 304 A C 0.591 178.092 177.584 -0.138 0.000 1.206 304 A CA 2.105 54.018 52.037 -0.206 0.000 0.647 304 A CB -0.916 17.980 19.000 -0.174 0.000 0.828 304 A HN 0.882 nan 8.150 nan 0.000 0.455 308 Q N 0.762 120.526 119.800 -0.058 0.000 2.119 308 Q HA -0.241 4.099 4.340 -0.000 0.000 0.201 308 Q C 1.841 177.830 176.000 -0.019 0.000 0.972 308 Q CA 2.012 57.796 55.803 -0.031 0.000 0.847 308 Q CB 0.005 28.725 28.738 -0.030 0.000 0.903 308 Q HN 0.349 nan 8.270 nan 0.000 0.433 309 Q N 1.122 120.908 119.800 -0.022 0.000 2.084 309 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 309 Q C 1.781 177.778 176.000 -0.005 0.000 0.978 309 Q CA 1.465 57.261 55.803 -0.012 0.000 0.844 309 Q CB 0.074 28.805 28.738 -0.013 0.000 0.898 309 Q HN 0.249 nan 8.270 nan 0.000 0.426 310 E N -0.322 119.873 120.200 -0.009 0.000 2.077 310 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 310 E C 2.215 178.816 176.600 0.002 0.000 0.989 310 E CA 1.120 57.520 56.400 -0.001 0.000 0.800 310 E CB -0.856 28.841 29.700 -0.006 0.000 0.746 310 E HN 0.495 nan 8.360 nan 0.000 0.452 311 C N 1.481 120.777 119.300 -0.007 0.000 2.436 311 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 311 C C 2.389 177.378 174.990 -0.003 0.000 1.241 311 C CA 1.032 60.045 59.018 -0.008 0.000 1.721 311 C CB -0.772 26.966 27.740 -0.003 0.000 2.043 311 C HN 0.413 nan 8.230 nan 0.000 0.472 312 E N 0.305 120.506 120.200 0.002 0.000 2.347 312 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 312 E C 2.194 178.807 176.600 0.021 0.000 1.008 312 E CA 0.849 57.254 56.400 0.008 0.000 0.852 312 E CB -0.162 29.542 29.700 0.006 0.000 0.783 312 E HN 0.769 nan 8.360 nan 0.000 0.505 313 A N 0.830 123.665 122.820 0.024 0.000 2.067 313 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 313 A C 2.022 179.640 177.584 0.056 0.000 1.158 313 A CA 0.703 52.759 52.037 0.031 0.000 0.661 313 A CB -0.286 18.730 19.000 0.026 0.000 0.801 313 A HN 0.158 nan 8.150 nan 0.000 0.452 314 L N -0.706 120.564 121.223 0.079 0.000 2.313 314 L HA -0.037 4.303 4.340 -0.000 0.000 0.214 314 L C 2.180 179.177 176.870 0.212 0.000 1.119 314 L CA 0.212 55.156 54.840 0.173 0.000 0.809 314 L CB -0.443 41.715 42.059 0.166 0.000 0.933 314 L HN 0.360 nan 8.230 nan 0.000 0.449 315 L N -0.704 120.585 121.223 0.110 0.000 2.051 315 L HA -0.264 4.076 4.340 -0.000 0.000 0.214 315 L C 2.599 179.516 176.870 0.077 0.000 1.076 315 L CA 1.136 56.030 54.840 0.090 0.000 0.758 315 L CB -0.720 41.361 42.059 0.037 0.000 0.890 315 L HN 0.112 nan 8.230 nan 0.000 0.433 316 V N -0.403 119.537 119.914 0.043 0.000 2.720 316 V HA -0.256 3.864 4.120 -0.000 0.000 0.256 316 V C 1.506 177.577 176.094 -0.037 0.000 1.082 316 V CA 2.024 64.327 62.300 0.004 0.000 1.101 316 V CB -0.303 31.517 31.823 -0.005 0.000 0.693 316 V HN 0.465 nan 8.190 nan 0.000 0.479 317 D N -1.455 118.906 120.400 -0.065 0.000 2.398 317 D HA 0.156 4.796 4.640 -0.000 0.000 0.210 317 D C -0.059 175.931 176.300 -0.517 0.000 1.094 317 D CA 0.212 54.051 54.000 -0.269 0.000 0.839 317 D CB 0.382 40.991 40.800 -0.318 0.000 0.963 317 D HN 0.529 nan 8.370 nan 0.000 0.506 318 F N 1.018 120.943 119.950 -0.040 0.000 2.542 318 F HA 0.265 4.792 4.527 -0.000 0.000 0.323 318 F C -1.589 174.176 175.800 -0.058 0.000 1.411 318 F CA -1.731 56.237 58.000 -0.054 0.000 1.124 318 F CB 1.546 40.502 39.000 -0.074 0.000 1.331 318 F HN -0.190 nan 8.300 nan 0.000 0.560 319 P HA -0.169 nan 4.420 nan 0.000 0.218 319 P C 1.249 178.562 177.300 0.022 0.000 1.149 319 P CA 1.363 64.478 63.100 0.025 0.000 0.817 319 P CB 0.519 32.217 31.700 -0.002 0.000 0.785 320 E N -0.694 119.524 120.200 0.030 0.000 2.427 320 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 320 E C 1.223 177.811 176.600 -0.019 0.000 1.028 320 E CA 0.769 57.176 56.400 0.011 0.000 0.864 320 E CB -0.372 29.341 29.700 0.022 0.000 0.813 320 E HN 0.245 nan 8.360 nan 0.000 0.514 321 Q N -0.778 119.014 119.800 -0.014 0.000 2.155 321 Q HA 0.141 4.481 4.340 -0.000 0.000 0.220 321 Q C 0.976 176.874 176.000 -0.170 0.000 0.819 321 Q CA -0.149 55.572 55.803 -0.136 0.000 1.032 321 Q CB 0.717 29.355 28.738 -0.167 0.000 1.151 321 Q HN 0.096 nan 8.270 nan 0.000 0.487 322 E N 1.535 121.684 120.200 -0.084 0.000 2.086 322 E HA -0.312 4.038 4.350 -0.000 0.000 0.205 322 E C 1.495 178.030 176.600 -0.110 0.000 1.027 322 E CA 1.435 57.793 56.400 -0.070 0.000 0.830 322 E CB 0.264 29.944 29.700 -0.034 0.000 0.751 322 E HN 0.311 nan 8.360 nan 0.000 0.456 323 K N 0.286 120.609 120.400 -0.128 0.000 2.057 323 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 323 K C 2.028 178.513 176.600 -0.191 0.000 1.050 323 K CA 1.582 57.804 56.287 -0.109 0.000 0.935 323 K CB 0.020 32.478 32.500 -0.070 0.000 0.715 323 K HN -0.024 nan 8.250 nan 0.000 0.439 324 E N 1.009 120.940 120.200 -0.448 0.000 2.058 324 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 324 E C 1.983 178.292 176.600 -0.485 0.000 0.997 324 E CA 1.414 57.305 56.400 -0.850 0.000 0.801 324 E CB -0.163 28.631 29.700 -1.510 0.000 0.746 324 E HN 0.264 nan 8.360 nan 0.000 0.450 325 L N 0.335 121.351 121.223 -0.346 0.000 2.056 325 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 325 L C 2.465 179.290 176.870 -0.074 0.000 1.078 325 L CA 1.209 55.934 54.840 -0.191 0.000 0.749 325 L CB -0.345 41.618 42.059 -0.160 0.000 0.901 325 L HN 0.062 nan 8.230 nan 0.000 0.433 326 R N 0.086 120.553 120.500 -0.055 0.000 2.103 326 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 326 R C 2.128 178.465 176.300 0.062 0.000 1.142 326 R CA 1.635 57.739 56.100 0.007 0.000 0.960 326 R CB -0.421 29.885 30.300 0.009 0.000 0.858 326 R HN 0.548 nan 8.270 nan 0.000 0.439 327 E N 0.746 120.983 120.200 0.062 0.000 2.028 327 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 327 E C 2.239 178.982 176.600 0.239 0.000 0.984 327 E CA 0.749 57.249 56.400 0.168 0.000 0.800 327 E CB -0.185 29.630 29.700 0.192 0.000 0.758 327 E HN 0.234 nan 8.360 nan 0.000 0.448 328 L N 1.082 122.355 121.223 0.084 0.000 2.021 328 L HA -0.289 4.051 4.340 -0.000 0.000 0.215 328 L C 2.791 179.878 176.870 0.362 0.000 1.074 328 L CA 1.456 56.479 54.840 0.304 0.000 0.760 328 L CB -0.506 41.645 42.059 0.153 0.000 0.889 328 L HN 0.161 nan 8.230 nan 0.000 0.433 329 S N -0.691 115.115 115.700 0.177 0.000 2.356 329 S HA -0.189 4.281 4.470 -0.000 0.000 0.223 329 S C 2.129 176.807 174.600 0.129 0.000 1.032 329 S CA 1.228 59.494 58.200 0.111 0.000 1.005 329 S CB -0.181 63.051 63.200 0.053 0.000 0.867 329 S HN 0.437 nan 8.310 nan 0.000 0.449 330 A N 0.773 123.695 122.820 0.169 0.000 1.908 330 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 330 A C 1.121 178.849 177.584 0.240 0.000 1.181 330 A CA 1.226 53.366 52.037 0.172 0.000 0.627 330 A CB -1.152 17.954 19.000 0.176 0.000 0.818 330 A HN 0.821 nan 8.150 nan 0.000 0.445 334 G N 0.033 108.759 108.800 -0.124 0.000 2.492 334 G HA2 0.325 4.285 3.960 -0.000 0.000 0.214 334 G HA3 0.325 4.285 3.960 -0.000 0.000 0.214 334 G C 1.454 176.269 174.900 -0.142 0.000 1.147 334 G CA 1.393 46.436 45.100 -0.095 0.000 0.809 334 G HN 1.157 nan 8.290 nan 0.000 0.533 335 A N 0.151 122.797 122.820 -0.290 0.000 2.021 335 A HA 0.293 4.613 4.320 -0.000 0.000 0.216 335 A C 2.384 179.866 177.584 -0.169 0.000 1.163 335 A CA 0.963 52.830 52.037 -0.283 0.000 0.676 335 A CB -0.291 18.321 19.000 -0.647 0.000 0.818 335 A HN 0.172 nan 8.150 nan 0.000 0.453 336 V N 1.109 120.897 119.914 -0.210 0.000 2.594 336 V HA -0.177 3.943 4.120 -0.000 0.000 0.253 336 V C 1.624 177.657 176.094 -0.102 0.000 1.069 336 V CA 1.843 64.049 62.300 -0.157 0.000 1.082 336 V CB -0.967 30.660 31.823 -0.326 0.000 0.680 336 V HN 0.774 nan 8.190 nan 0.000 0.469 337 R N 0.000 120.446 120.500 -0.090 0.000 2.786 337 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 337 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 337 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 337 R HN 0.000 nan 8.270 nan 0.000 0.535