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 2bzn_1_G DATA FIRST_RESID 9 DATA SEQUENCE SLDFKDVLLR PKRSTLXXXX EVDLTRSFSF RNSKQTYSGV PIIAANMDTV DATA SEQUENCE GTFEMAKVLC KFSLFTAVHK HYSLVQWQEF AGQNPDCLEH LAASSGTGSS DATA SEQUENCE DFEQLEQILE AIPQVKYICL DVANGYSEHF VEFVKDVRKR FPQHTIMAGN DATA SEQUENCE VVTGEMVEEL ILSGADIIKV GIGPGSVCTT RKKTGVGYPQ LSAVMECADA DATA SEQUENCE AHGLKGHIIS DGGCSCPGDV AKAFGAGADF VMLGGMLAGH SESGGELIER DATA SEQUENCE DGKKYKLFYG MSSEMAMKKY XXXXXXXXAS EGKTVEVPFK GDVEHTIRDI DATA SEQUENCE LGGIRSTCTY VGAAKLKELS RRTTFIRVT 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.518 174.600 -0.137 0.000 1.055 9 S CA 0.000 58.119 58.200 -0.136 0.000 1.107 9 S CB 0.000 63.088 63.200 -0.186 0.000 0.593 10 L N 2.789 123.931 121.223 -0.135 0.000 2.289 10 L HA 0.632 4.974 4.340 0.004 0.000 0.285 10 L C 0.163 176.904 176.870 -0.216 0.000 1.049 10 L CA -0.681 54.062 54.840 -0.161 0.000 0.804 10 L CB 0.849 42.800 42.059 -0.181 0.000 1.195 10 L HN 0.428 nan 8.230 nan 0.000 0.428 11 D N 0.829 121.099 120.400 -0.216 0.000 2.384 11 D HA 0.243 4.885 4.640 0.004 0.000 0.250 11 D C 0.803 176.957 176.300 -0.242 0.000 1.029 11 D CA -0.463 53.357 54.000 -0.300 0.000 0.990 11 D CB 1.616 42.301 40.800 -0.193 0.000 1.175 11 D HN 0.221 nan 8.370 nan 0.000 0.532 12 F N 0.942 120.849 119.950 -0.072 0.000 2.120 12 F HA -0.183 4.346 4.527 0.004 0.000 0.300 12 F C 2.410 178.175 175.800 -0.058 0.000 1.095 12 F CA 1.132 59.090 58.000 -0.071 0.000 1.249 12 F CB -0.693 38.289 39.000 -0.031 0.000 0.995 12 F HN 0.388 nan 8.300 nan 0.000 0.480 13 K N -0.126 120.350 120.400 0.127 0.000 2.442 13 K HA -0.136 4.186 4.320 0.004 0.000 0.198 13 K C 0.674 177.287 176.600 0.022 0.000 1.044 13 K CA 1.710 58.038 56.287 0.068 0.000 0.948 13 K CB -0.393 32.134 32.500 0.046 0.000 0.762 13 K HN 0.197 nan 8.250 nan 0.000 0.472 14 D N 1.632 122.023 120.400 -0.015 0.000 2.340 14 D HA 0.004 4.646 4.640 0.004 0.000 0.220 14 D C 0.589 176.870 176.300 -0.032 0.000 1.039 14 D CA 0.490 54.469 54.000 -0.036 0.000 0.866 14 D CB 0.633 41.390 40.800 -0.071 0.000 0.913 14 D HN 0.258 nan 8.370 nan 0.000 0.523 15 V N -2.260 117.642 119.914 -0.019 0.000 3.078 15 V HA 0.639 4.761 4.120 0.004 0.000 0.311 15 V C -0.907 175.246 176.094 0.099 0.000 1.138 15 V CA -1.051 61.259 62.300 0.016 0.000 1.007 15 V CB 2.607 34.360 31.823 -0.117 0.000 1.045 15 V HN -0.190 nan 8.190 nan 0.000 0.432 16 L N 1.827 123.142 121.223 0.153 0.000 2.333 16 L HA 0.652 4.995 4.340 0.004 0.000 0.263 16 L C -1.098 175.912 176.870 0.232 0.000 1.014 16 L CA -0.931 54.002 54.840 0.154 0.000 0.820 16 L CB 2.165 44.264 42.059 0.067 0.000 1.352 16 L HN 0.534 nan 8.230 nan 0.000 0.421 17 L N 1.806 123.119 121.223 0.150 0.000 2.305 17 L HA 0.394 4.737 4.340 0.004 0.000 0.281 17 L C 0.401 177.270 176.870 -0.001 0.000 1.085 17 L CA 0.070 54.942 54.840 0.053 0.000 0.813 17 L CB 0.727 42.787 42.059 0.003 0.000 1.157 17 L HN 0.433 nan 8.230 nan 0.000 0.436 18 R N 5.185 125.680 120.500 -0.008 0.000 2.489 18 R HA 0.212 4.555 4.340 0.004 0.000 0.287 18 R C -2.224 174.068 176.300 -0.014 0.000 1.053 18 R CA -1.263 54.829 56.100 -0.012 0.000 1.036 18 R CB 0.549 30.849 30.300 -0.001 0.000 0.966 18 R HN 0.373 nan 8.270 nan 0.000 0.432 19 P HA 0.164 nan 4.420 nan 0.000 0.272 19 P C -1.321 176.007 177.300 0.047 0.000 1.230 19 P CA -0.093 63.033 63.100 0.043 0.000 0.788 19 P CB 0.913 32.651 31.700 0.064 0.000 0.949 20 K N 0.565 121.004 120.400 0.064 0.000 2.502 20 K HA 0.344 4.666 4.320 0.004 0.000 0.257 20 K C -0.206 176.418 176.600 0.041 0.000 0.938 20 K CA -1.019 55.292 56.287 0.039 0.000 0.819 20 K CB 1.758 34.271 32.500 0.021 0.000 1.333 20 K HN 0.195 nan 8.250 nan 0.000 0.434 21 R N 1.813 122.329 120.500 0.027 0.000 2.481 21 R HA -0.009 4.334 4.340 0.004 0.000 0.291 21 R C -0.466 175.842 176.300 0.013 0.000 0.934 21 R CA 0.701 56.812 56.100 0.019 0.000 1.116 21 R CB -0.435 29.873 30.300 0.013 0.000 0.895 21 R HN 0.866 nan 8.270 nan 0.000 0.410 22 S N 0.545 116.250 115.700 0.008 0.000 2.627 22 S HA 0.374 4.847 4.470 0.004 0.000 0.283 22 S C 0.049 174.644 174.600 -0.007 0.000 1.127 22 S CA -0.609 57.591 58.200 -0.001 0.000 0.863 22 S CB 2.199 65.396 63.200 -0.005 0.000 1.121 22 S HN 0.451 nan 8.310 nan 0.000 0.479 23 T N 1.274 115.821 114.554 -0.011 0.000 3.442 23 T HA 0.377 4.730 4.350 0.004 0.000 0.295 23 T C 0.123 174.812 174.700 -0.018 0.000 1.007 23 T CA -0.413 61.679 62.100 -0.013 0.000 0.962 23 T CB -0.924 67.938 68.868 -0.010 0.000 1.187 23 T HN 0.547 nan 8.240 nan 0.000 0.490 30 V N 2.913 122.806 119.914 -0.035 0.000 2.508 30 V HA 0.073 4.196 4.120 0.004 0.000 0.281 30 V C 0.079 176.147 176.094 -0.043 0.000 1.041 30 V CA 0.001 62.276 62.300 -0.041 0.000 1.016 30 V CB 1.068 32.867 31.823 -0.041 0.000 0.984 30 V HN 0.535 nan 8.190 nan 0.000 0.478 31 D N 4.468 124.836 120.400 -0.054 0.000 2.339 31 D HA 0.207 4.850 4.640 0.004 0.000 0.241 31 D C 0.652 176.901 176.300 -0.086 0.000 1.183 31 D CA -0.008 53.955 54.000 -0.062 0.000 0.859 31 D CB 1.049 41.809 40.800 -0.067 0.000 1.067 31 D HN 0.448 nan 8.370 nan 0.000 0.484 32 L N 2.670 123.845 121.223 -0.079 0.000 2.592 32 L HA 0.108 4.450 4.340 0.004 0.000 0.227 32 L C 0.926 177.717 176.870 -0.132 0.000 1.127 32 L CA 0.107 54.879 54.840 -0.114 0.000 0.884 32 L CB -0.049 41.966 42.059 -0.073 0.000 1.065 32 L HN 0.314 nan 8.230 nan 0.000 0.457 33 T N 1.144 115.629 114.554 -0.115 0.000 2.918 33 T HA 0.274 4.627 4.350 0.004 0.000 0.302 33 T C 0.333 174.908 174.700 -0.208 0.000 1.045 33 T CA -0.119 61.900 62.100 -0.136 0.000 1.114 33 T CB 0.930 69.728 68.868 -0.116 0.000 0.965 33 T HN 0.060 nan 8.240 nan 0.000 0.540 34 R N 1.273 121.615 120.500 -0.264 0.000 2.750 34 R HA 0.533 4.876 4.340 0.004 0.000 0.281 34 R C -1.031 174.977 176.300 -0.487 0.000 0.972 34 R CA -0.652 55.171 56.100 -0.461 0.000 0.912 34 R CB 2.215 32.077 30.300 -0.730 0.000 1.187 34 R HN 0.587 nan 8.270 nan 0.000 0.464 35 S N 2.570 117.962 115.700 -0.513 0.000 2.456 35 S HA 0.657 5.130 4.470 0.004 0.000 0.316 35 S C -0.938 173.439 174.600 -0.372 0.000 1.089 35 S CA -0.564 57.438 58.200 -0.331 0.000 1.101 35 S CB 0.715 63.808 63.200 -0.178 0.000 0.995 35 S HN 0.275 nan 8.310 nan 0.000 0.468 36 F N 1.386 121.336 119.950 0.001 0.000 2.563 36 F HA 0.639 5.168 4.527 0.004 0.000 0.316 36 F C 0.434 175.980 175.800 -0.424 0.000 1.076 36 F CA -1.142 56.720 58.000 -0.230 0.000 0.921 36 F CB 2.007 40.698 39.000 -0.514 0.000 1.209 36 F HN 0.510 nan 8.300 nan 0.000 0.462 37 S N 1.349 116.958 115.700 -0.151 0.000 2.532 37 S HA 0.754 5.226 4.470 0.004 0.000 0.299 37 S C -1.212 173.304 174.600 -0.141 0.000 1.105 37 S CA -0.689 57.379 58.200 -0.220 0.000 1.018 37 S CB 0.988 64.181 63.200 -0.012 0.000 1.021 37 S HN 0.241 nan 8.310 nan 0.000 0.483 38 F N 1.941 122.009 119.950 0.196 0.000 2.385 38 F HA 0.548 5.077 4.527 0.004 0.000 0.336 38 F C 1.925 177.818 175.800 0.155 0.000 1.100 38 F CA -1.399 56.711 58.000 0.184 0.000 1.116 38 F CB 0.941 40.010 39.000 0.115 0.000 1.166 38 F HN 0.687 nan 8.300 nan 0.000 0.511 39 R N 1.228 121.943 120.500 0.358 0.000 2.081 39 R HA -0.148 4.195 4.340 0.004 0.000 0.235 39 R C 0.967 177.357 176.300 0.150 0.000 1.131 39 R CA 1.828 58.051 56.100 0.205 0.000 0.960 39 R CB 0.045 30.444 30.300 0.164 0.000 0.856 39 R HN 0.640 nan 8.270 nan 0.000 0.436 40 N N -0.914 117.876 118.700 0.149 0.000 2.510 40 N HA -0.056 4.687 4.740 0.004 0.000 0.186 40 N C 1.608 177.172 175.510 0.090 0.000 1.051 40 N CA 1.159 54.264 53.050 0.091 0.000 0.877 40 N CB 0.215 38.736 38.487 0.056 0.000 1.183 40 N HN 0.208 nan 8.380 nan 0.000 0.443 41 S N 0.819 116.587 115.700 0.114 0.000 2.461 41 S HA 0.044 4.517 4.470 0.004 0.000 0.228 41 S C 0.763 175.434 174.600 0.118 0.000 1.005 41 S CA 0.490 58.749 58.200 0.098 0.000 0.942 41 S CB 0.101 63.342 63.200 0.069 0.000 0.776 41 S HN 0.014 nan 8.310 nan 0.000 0.514 42 K N -0.594 119.902 120.400 0.159 0.000 3.529 42 K HA -0.129 4.193 4.320 0.004 0.000 0.313 42 K C -0.272 176.413 176.600 0.142 0.000 1.316 42 K CA 1.313 57.681 56.287 0.135 0.000 0.988 42 K CB -1.877 30.674 32.500 0.086 0.000 1.252 42 K HN 0.573 nan 8.250 nan 0.000 0.438 43 Q N 0.591 120.512 119.800 0.203 0.000 2.407 43 Q HA 0.349 4.692 4.340 0.004 0.000 0.214 43 Q C 0.974 177.114 176.000 0.233 0.000 1.043 43 Q CA 0.377 56.305 55.803 0.208 0.000 0.983 43 Q CB 0.580 29.429 28.738 0.185 0.000 1.211 43 Q HN 0.411 nan 8.270 nan 0.000 0.564 44 T N -2.445 112.230 114.554 0.201 0.000 2.916 44 T HA 0.658 5.011 4.350 0.004 0.000 0.292 44 T C -1.284 173.610 174.700 0.324 0.000 1.055 44 T CA -0.774 61.396 62.100 0.116 0.000 1.009 44 T CB 1.389 70.298 68.868 0.068 0.000 1.118 44 T HN 0.517 nan 8.240 nan 0.000 0.497 45 Y N 0.216 120.591 120.300 0.124 0.000 2.470 45 Y HA 0.665 5.218 4.550 0.004 0.000 0.341 45 Y C -1.050 174.939 175.900 0.149 0.000 1.021 45 Y CA -0.595 57.708 58.100 0.338 0.000 1.025 45 Y CB 2.260 41.083 38.460 0.604 0.000 1.266 45 Y HN 0.935 nan 8.280 nan 0.000 0.448 46 S N 3.641 119.053 115.700 -0.480 0.000 2.571 46 S HA 0.918 5.390 4.470 0.004 0.000 0.284 46 S C -0.711 173.445 174.600 -0.741 0.000 1.128 46 S CA 0.236 58.096 58.200 -0.566 0.000 0.970 46 S CB 1.161 64.227 63.200 -0.223 0.000 1.039 46 S HN 1.507 nan 8.310 nan 0.000 0.485 47 G N 1.471 109.850 108.800 -0.701 0.000 2.313 47 G HA2 0.353 4.316 3.960 0.004 0.000 0.296 47 G HA3 0.353 4.316 3.960 0.004 0.000 0.296 47 G C -1.822 173.037 174.900 -0.068 0.000 1.356 47 G CA -0.493 44.380 45.100 -0.377 0.000 0.833 47 G HN 0.825 nan 8.290 nan 0.000 0.552 48 V N 2.225 122.168 119.914 0.049 0.000 2.389 48 V HA 0.381 4.503 4.120 0.004 0.000 0.264 48 V C -1.512 174.727 176.094 0.241 0.000 1.049 48 V CA -1.004 61.358 62.300 0.105 0.000 0.932 48 V CB 1.404 33.289 31.823 0.104 0.000 1.011 48 V HN 0.563 nan 8.190 nan 0.000 0.475 49 P HA 0.295 nan 4.420 nan 0.000 0.218 49 P C -0.379 177.210 177.300 0.482 0.000 1.793 49 P CA 0.167 63.456 63.100 0.316 0.000 0.941 49 P CB -0.078 31.558 31.700 -0.107 0.000 1.919 50 I N 1.590 122.397 120.570 0.396 0.000 2.406 50 I HA 0.405 4.578 4.170 0.004 0.000 0.290 50 I C 0.455 176.727 176.117 0.259 0.000 0.999 50 I CA -1.082 60.401 61.300 0.306 0.000 1.124 50 I CB 2.053 40.195 38.000 0.237 0.000 1.289 50 I HN -0.112 nan 8.210 nan 0.000 0.441 51 I N 5.283 125.962 120.570 0.181 0.000 2.378 51 I HA 0.456 4.629 4.170 0.004 0.000 0.291 51 I C 0.482 176.670 176.117 0.118 0.000 0.992 51 I CA -0.799 60.595 61.300 0.157 0.000 1.154 51 I CB 1.867 39.863 38.000 -0.006 0.000 1.315 51 I HN 0.585 nan 8.210 nan 0.000 0.448 52 A N 5.221 128.126 122.820 0.142 0.000 2.484 52 A HA 0.535 4.857 4.320 0.004 0.000 0.268 52 A C 0.728 178.372 177.584 0.099 0.000 1.114 52 A CA -0.260 51.838 52.037 0.100 0.000 0.780 52 A CB -0.039 19.018 19.000 0.095 0.000 1.061 52 A HN 0.885 nan 8.150 nan 0.000 0.505 53 A N 3.567 126.434 122.820 0.079 0.000 2.531 53 A HA 0.246 4.568 4.320 0.004 0.000 0.236 53 A C 0.999 178.638 177.584 0.092 0.000 1.062 53 A CA 0.070 52.154 52.037 0.079 0.000 0.760 53 A CB -0.022 19.031 19.000 0.088 0.000 0.995 53 A HN 1.063 nan 8.150 nan 0.000 0.501 54 N N 2.717 121.470 118.700 0.088 0.000 2.926 54 N HA 0.038 4.781 4.740 0.004 0.000 0.284 54 N C -0.356 175.215 175.510 0.102 0.000 1.303 54 N CA 0.297 53.409 53.050 0.104 0.000 1.062 54 N CB -0.478 38.066 38.487 0.095 0.000 1.389 54 N HN 0.637 nan 8.380 nan 0.000 0.538 55 M N 0.414 120.069 119.600 0.091 0.000 2.288 55 M HA 0.073 4.556 4.480 0.004 0.000 0.334 55 M C 1.178 177.480 176.300 0.003 0.000 1.150 55 M CA -0.725 54.603 55.300 0.047 0.000 1.118 55 M CB 1.033 33.670 32.600 0.063 0.000 1.501 55 M HN 0.034 nan 8.290 nan 0.000 0.462 56 D N -0.144 120.180 120.400 -0.126 0.000 2.310 56 D HA -0.137 4.506 4.640 0.004 0.000 0.212 56 D C 1.308 177.424 176.300 -0.307 0.000 0.965 56 D CA 1.589 55.322 54.000 -0.444 0.000 0.879 56 D CB -0.504 40.088 40.800 -0.346 0.000 0.921 56 D HN 0.760 nan 8.370 nan 0.000 0.510 57 T N -3.213 111.247 114.554 -0.156 0.000 3.040 57 T HA 0.266 4.618 4.350 0.004 0.000 0.250 57 T C 1.646 176.365 174.700 0.033 0.000 1.058 57 T CA 0.063 62.134 62.100 -0.048 0.000 0.988 57 T CB 0.386 69.241 68.868 -0.023 0.000 0.993 57 T HN 0.061 nan 8.240 nan 0.000 0.519 58 V N 0.535 120.482 119.914 0.056 0.000 2.948 58 V HA 0.431 4.554 4.120 0.004 0.000 0.234 58 V C 2.023 178.166 176.094 0.081 0.000 1.205 58 V CA 0.479 62.817 62.300 0.064 0.000 1.234 58 V CB -0.512 31.356 31.823 0.075 0.000 1.020 58 V HN 0.497 nan 8.190 nan 0.000 0.491 59 G N 3.053 111.919 108.800 0.109 0.000 3.316 59 G HA2 0.328 4.290 3.960 0.004 0.000 0.255 59 G HA3 0.328 4.290 3.960 0.004 0.000 0.255 59 G C 0.418 175.356 174.900 0.062 0.000 0.880 59 G CA 0.608 45.762 45.100 0.091 0.000 1.956 59 G HN 0.513 nan 8.290 nan 0.000 0.634 60 T N -2.613 111.975 114.554 0.056 0.000 2.934 60 T HA 0.451 4.803 4.350 0.004 0.000 0.283 60 T C 1.078 175.696 174.700 -0.136 0.000 1.005 60 T CA -0.756 61.365 62.100 0.036 0.000 1.041 60 T CB 1.170 70.126 68.868 0.148 0.000 1.042 60 T HN -0.026 nan 8.240 nan 0.000 0.505 61 F N 0.894 120.699 119.950 -0.242 0.000 2.161 61 F HA 0.024 4.553 4.527 0.004 0.000 0.300 61 F C 2.368 178.047 175.800 -0.202 0.000 1.089 61 F CA 1.267 58.896 58.000 -0.619 0.000 1.282 61 F CB -1.138 37.253 39.000 -1.014 0.000 1.010 61 F HN 0.608 nan 8.300 nan 0.000 0.485 62 E N -0.658 119.621 120.200 0.132 0.000 2.110 62 E HA -0.225 4.128 4.350 0.004 0.000 0.193 62 E C 2.096 178.757 176.600 0.101 0.000 0.988 62 E CA 1.166 57.644 56.400 0.130 0.000 0.804 62 E CB -0.479 29.301 29.700 0.133 0.000 0.745 62 E HN 0.294 nan 8.360 nan 0.000 0.458 63 M N 0.485 120.132 119.600 0.078 0.000 2.099 63 M HA -0.021 4.462 4.480 0.004 0.000 0.262 63 M C 2.031 178.375 176.300 0.073 0.000 1.067 63 M CA 1.786 57.121 55.300 0.059 0.000 1.124 63 M CB -0.445 32.184 32.600 0.047 0.000 1.353 63 M HN 0.099 nan 8.290 nan 0.000 0.410 64 A N -0.026 122.836 122.820 0.071 0.000 1.940 64 A HA -0.209 4.114 4.320 0.004 0.000 0.219 64 A C 2.175 179.848 177.584 0.148 0.000 1.176 64 A CA 1.987 54.085 52.037 0.101 0.000 0.631 64 A CB -0.748 18.297 19.000 0.074 0.000 0.814 64 A HN 0.601 nan 8.150 nan 0.000 0.446 65 K N -0.508 119.994 120.400 0.170 0.000 2.103 65 K HA -0.098 4.224 4.320 0.004 0.000 0.207 65 K C 1.878 178.539 176.600 0.103 0.000 1.048 65 K CA 1.535 57.911 56.287 0.147 0.000 0.930 65 K CB -0.337 32.249 32.500 0.144 0.000 0.716 65 K HN 0.365 nan 8.250 nan 0.000 0.444 66 V N 1.108 121.087 119.914 0.109 0.000 2.346 66 V HA -0.186 3.937 4.120 0.004 0.000 0.244 66 V C 2.105 178.331 176.094 0.220 0.000 1.037 66 V CA 1.233 63.613 62.300 0.132 0.000 1.029 66 V CB -0.293 31.595 31.823 0.108 0.000 0.663 66 V HN 0.149 nan 8.190 nan 0.000 0.454 67 L N 0.870 122.208 121.223 0.191 0.000 2.093 67 L HA -0.166 4.177 4.340 0.004 0.000 0.208 67 L C 2.692 179.710 176.870 0.247 0.000 1.085 67 L CA 2.204 57.187 54.840 0.239 0.000 0.755 67 L CB -1.171 40.981 42.059 0.155 0.000 0.904 67 L HN 0.687 nan 8.230 nan 0.000 0.435 68 C N -1.559 117.842 119.300 0.168 0.000 2.419 68 C HA -0.121 4.342 4.460 0.004 0.000 0.281 68 C C 2.459 177.492 174.990 0.072 0.000 1.336 68 C CA -0.002 59.099 59.018 0.137 0.000 1.770 68 C CB -1.158 26.637 27.740 0.092 0.000 1.929 68 C HN 0.432 nan 8.230 nan 0.000 0.509 69 K N 0.248 120.652 120.400 0.006 0.000 2.209 69 K HA -0.045 4.278 4.320 0.004 0.000 0.204 69 K C 1.103 177.499 176.600 -0.341 0.000 1.048 69 K CA 1.466 57.636 56.287 -0.196 0.000 0.940 69 K CB -0.312 32.004 32.500 -0.306 0.000 0.729 69 K HN 0.628 nan 8.250 nan 0.000 0.451 70 F N 0.647 120.615 119.950 0.030 0.000 2.695 70 F HA 0.050 4.580 4.527 0.005 0.000 0.303 70 F C 0.834 176.668 175.800 0.056 0.000 1.091 70 F CA 0.095 58.113 58.000 0.031 0.000 1.300 70 F CB 0.230 39.244 39.000 0.023 0.000 1.071 70 F HN -0.053 nan 8.300 nan 0.000 0.578 71 S N 0.053 115.878 115.700 0.208 0.000 3.749 71 S HA -0.222 4.251 4.470 0.004 0.000 0.348 71 S C -0.260 174.482 174.600 0.237 0.000 1.045 71 S CA -0.049 58.293 58.200 0.236 0.000 1.051 71 S CB -2.194 61.110 63.200 0.173 0.000 0.898 71 S HN 0.192 nan 8.310 nan 0.000 0.472 72 L N 0.612 121.989 121.223 0.258 0.000 2.400 72 L HA 0.837 5.180 4.340 0.004 0.000 0.264 72 L C 0.269 177.301 176.870 0.269 0.000 1.061 72 L CA -0.437 54.550 54.840 0.246 0.000 0.799 72 L CB 0.794 42.981 42.059 0.212 0.000 1.240 72 L HN 0.502 nan 8.230 nan 0.000 0.461 73 F N -0.447 119.584 119.950 0.135 0.000 2.450 73 F HA 0.536 5.066 4.527 0.004 0.000 0.332 73 F C -0.253 175.604 175.800 0.095 0.000 1.093 73 F CA -0.272 57.802 58.000 0.123 0.000 1.003 73 F CB 1.564 40.606 39.000 0.069 0.000 1.151 73 F HN 0.300 nan 8.300 nan 0.000 0.474 74 T N 4.835 119.506 114.554 0.195 0.000 2.815 74 T HA 0.549 4.902 4.350 0.004 0.000 0.289 74 T C -0.618 174.247 174.700 0.275 0.000 1.000 74 T CA -0.517 61.708 62.100 0.208 0.000 0.958 74 T CB 1.236 70.151 68.868 0.077 0.000 0.944 74 T HN 0.698 nan 8.240 nan 0.000 0.442 75 A N 3.978 126.976 122.820 0.297 0.000 2.343 75 A HA 0.588 4.911 4.320 0.004 0.000 0.305 75 A C 0.427 178.097 177.584 0.144 0.000 1.308 75 A CA -0.478 51.703 52.037 0.240 0.000 0.949 75 A CB -0.148 18.950 19.000 0.163 0.000 1.148 75 A HN 0.716 nan 8.150 nan 0.000 0.545 76 V N 4.041 124.035 119.914 0.133 0.000 2.811 76 V HA 0.150 4.272 4.120 0.004 0.000 0.302 76 V C 0.922 177.041 176.094 0.042 0.000 1.063 76 V CA -0.165 62.133 62.300 -0.002 0.000 1.088 76 V CB 0.385 32.162 31.823 -0.078 0.000 0.982 76 V HN 1.099 nan 8.190 nan 0.000 0.485 77 H N 2.858 121.911 119.070 -0.029 0.000 2.639 77 H HA 0.319 4.878 4.556 0.005 0.000 0.373 77 H C 0.613 175.896 175.328 -0.076 0.000 1.372 77 H CA -0.599 55.410 56.048 -0.065 0.000 1.448 77 H CB 0.329 30.029 29.762 -0.104 0.000 1.544 77 H HN 0.588 nan 8.280 nan 0.000 0.615 78 K N 0.219 120.574 120.400 -0.076 0.000 2.576 78 K HA 0.109 4.432 4.320 0.004 0.000 0.209 78 K C -0.544 175.755 176.600 -0.500 0.000 1.049 78 K CA -0.381 55.750 56.287 -0.260 0.000 1.140 78 K CB 0.055 32.384 32.500 -0.285 0.000 0.871 78 K HN 0.687 nan 8.250 nan 0.000 0.479 79 H N 0.278 119.412 119.070 0.107 0.000 2.549 79 H HA 0.176 4.734 4.556 0.005 0.000 0.253 79 H C -1.070 174.286 175.328 0.046 0.000 1.170 79 H CA -0.482 55.568 56.048 0.003 0.000 0.943 79 H CB -0.110 29.511 29.762 -0.235 0.000 1.849 79 H HN 0.120 nan 8.280 nan 0.000 0.603 80 Y N 1.681 122.099 120.300 0.196 0.000 2.420 80 Y HA 0.219 4.772 4.550 0.004 0.000 0.334 80 Y C 1.082 177.168 175.900 0.311 0.000 1.094 80 Y CA -1.007 57.217 58.100 0.205 0.000 1.126 80 Y CB 1.352 39.820 38.460 0.013 0.000 1.217 80 Y HN 0.055 nan 8.280 nan 0.000 0.462 81 S N 1.964 117.951 115.700 0.478 0.000 2.593 81 S HA 0.075 4.547 4.470 0.004 0.000 0.269 81 S C 1.002 175.851 174.600 0.414 0.000 1.334 81 S CA -0.668 57.742 58.200 0.350 0.000 1.015 81 S CB 0.690 64.047 63.200 0.262 0.000 0.912 81 S HN 0.772 nan 8.310 nan 0.000 0.541 82 L N 2.945 124.320 121.223 0.254 0.000 2.187 82 L HA -0.034 4.308 4.340 0.004 0.000 0.213 82 L C 2.099 179.109 176.870 0.234 0.000 1.100 82 L CA 1.515 56.475 54.840 0.201 0.000 0.765 82 L CB -0.636 41.469 42.059 0.078 0.000 0.904 82 L HN 0.723 nan 8.230 nan 0.000 0.437 83 V N -0.572 119.463 119.914 0.203 0.000 2.229 83 V HA -0.339 3.783 4.120 0.004 0.000 0.243 83 V C 2.472 178.675 176.094 0.183 0.000 1.042 83 V CA 2.121 64.518 62.300 0.162 0.000 1.000 83 V CB -0.831 31.072 31.823 0.132 0.000 0.637 83 V HN 0.507 nan 8.190 nan 0.000 0.446 84 Q N -1.294 118.638 119.800 0.221 0.000 2.156 84 Q HA -0.311 4.031 4.340 0.004 0.000 0.211 84 Q C 2.065 178.121 176.000 0.094 0.000 0.995 84 Q CA 2.716 58.626 55.803 0.178 0.000 0.877 84 Q CB -0.330 28.580 28.738 0.287 0.000 0.920 84 Q HN 0.728 nan 8.270 nan 0.000 0.416 85 W N 0.896 122.255 121.300 0.098 0.000 2.354 85 W HA -0.202 4.461 4.660 0.005 0.000 0.315 85 W C 2.475 178.982 176.519 -0.020 0.000 1.206 85 W CA 1.454 58.834 57.345 0.058 0.000 1.290 85 W CB -0.339 29.212 29.460 0.152 0.000 1.152 85 W HN 0.218 nan 8.180 nan 0.000 0.489 86 Q N -0.004 119.950 119.800 0.256 0.000 2.014 86 Q HA -0.264 4.079 4.340 0.004 0.000 0.207 86 Q C 2.113 178.125 176.000 0.020 0.000 0.993 86 Q CA 2.167 58.041 55.803 0.118 0.000 0.850 86 Q CB -0.540 28.254 28.738 0.094 0.000 0.916 86 Q HN 0.342 nan 8.270 nan 0.000 0.417 87 E N 0.146 120.350 120.200 0.006 0.000 2.070 87 E HA -0.234 4.118 4.350 0.004 0.000 0.197 87 E C 1.884 178.396 176.600 -0.147 0.000 1.004 87 E CA 1.220 57.590 56.400 -0.050 0.000 0.805 87 E CB -0.469 29.218 29.700 -0.021 0.000 0.744 87 E HN 0.330 nan 8.360 nan 0.000 0.451 88 F N 1.971 121.683 119.950 -0.397 0.000 2.069 88 F HA -0.171 4.359 4.527 0.004 0.000 0.298 88 F C 2.432 177.980 175.800 -0.421 0.000 1.113 88 F CA 1.677 59.287 58.000 -0.649 0.000 1.214 88 F CB -0.527 37.509 39.000 -1.607 0.000 0.978 88 F HN -0.030 nan 8.300 nan 0.000 0.474 89 A N 0.301 122.848 122.820 -0.455 0.000 1.978 89 A HA -0.039 4.284 4.320 0.004 0.000 0.220 89 A C 2.465 179.860 177.584 -0.314 0.000 1.170 89 A CA 1.656 53.467 52.037 -0.376 0.000 0.636 89 A CB -1.827 17.147 19.000 -0.043 0.000 0.810 89 A HN 0.567 nan 8.150 nan 0.000 0.448 90 G N -1.283 107.379 108.800 -0.230 0.000 2.414 90 G HA2 -0.177 3.786 3.960 0.004 0.000 0.215 90 G HA3 -0.177 3.786 3.960 0.004 0.000 0.215 90 G C 1.520 176.300 174.900 -0.201 0.000 1.188 90 G CA 0.834 45.834 45.100 -0.166 0.000 0.783 90 G HN 0.462 nan 8.290 nan 0.000 0.537 91 Q N 0.329 119.979 119.800 -0.250 0.000 2.297 91 Q HA 0.002 4.344 4.340 0.004 0.000 0.204 91 Q C 0.381 176.203 176.000 -0.298 0.000 0.962 91 Q CA 0.763 56.427 55.803 -0.232 0.000 0.879 91 Q CB 0.014 28.632 28.738 -0.199 0.000 0.947 91 Q HN 0.524 nan 8.270 nan 0.000 0.462 92 N N 0.130 118.543 118.700 -0.479 0.000 2.642 92 N HA 0.100 4.843 4.740 0.004 0.000 0.308 92 N C -2.157 173.087 175.510 -0.443 0.000 1.914 92 N CA -0.752 51.987 53.050 -0.518 0.000 0.893 92 N CB 1.093 39.080 38.487 -0.834 0.000 1.322 92 N HN -0.010 nan 8.380 nan 0.000 0.490 93 P HA -0.127 nan 4.420 nan 0.000 0.221 93 P C 0.150 177.358 177.300 -0.153 0.000 1.145 93 P CA 1.153 64.134 63.100 -0.198 0.000 0.795 93 P CB 0.397 32.012 31.700 -0.141 0.000 0.775 94 D N -0.690 119.620 120.400 -0.149 0.000 2.264 94 D HA -0.068 4.575 4.640 0.004 0.000 0.208 94 D C 1.301 177.543 176.300 -0.097 0.000 0.966 94 D CA 0.801 54.734 54.000 -0.111 0.000 0.864 94 D CB -0.528 40.214 40.800 -0.097 0.000 0.933 94 D HN 0.235 nan 8.370 nan 0.000 0.499 95 C N 0.170 119.408 119.300 -0.104 0.000 2.855 95 C HA 0.269 4.732 4.460 0.004 0.000 0.279 95 C C 2.316 177.329 174.990 0.039 0.000 1.270 95 C CA -0.410 58.600 59.018 -0.013 0.000 1.702 95 C CB -0.949 26.833 27.740 0.070 0.000 1.949 95 C HN 0.300 nan 8.230 nan 0.000 0.618 96 L N 0.580 121.804 121.223 0.003 0.000 2.446 96 L HA 0.050 4.393 4.340 0.004 0.000 0.219 96 L C 2.547 179.443 176.870 0.042 0.000 1.116 96 L CA 0.767 55.652 54.840 0.074 0.000 0.844 96 L CB -0.546 41.553 42.059 0.066 0.000 0.970 96 L HN 0.400 nan 8.230 nan 0.000 0.457 97 E N 0.865 121.033 120.200 -0.053 0.000 2.085 97 E HA -0.204 4.148 4.350 0.004 0.000 0.194 97 E C 0.450 177.006 176.600 -0.073 0.000 0.994 97 E CA 1.222 57.558 56.400 -0.108 0.000 0.801 97 E CB 0.108 29.611 29.700 -0.330 0.000 0.743 97 E HN 0.601 nan 8.360 nan 0.000 0.453 98 H N -0.584 118.405 119.070 -0.136 0.000 2.351 98 H HA 0.331 4.889 4.556 0.004 0.000 0.232 98 H C -1.249 173.417 175.328 -1.104 0.000 1.452 98 H CA -0.796 54.900 56.048 -0.587 0.000 1.236 98 H CB 0.578 30.195 29.762 -0.241 0.000 1.579 98 H HN -0.009 nan 8.280 nan 0.000 0.535 99 L N 1.409 122.231 121.223 -0.668 0.000 2.422 99 L HA 0.765 5.107 4.340 0.004 0.000 0.264 99 L C -1.231 175.679 176.870 0.068 0.000 0.984 99 L CA -0.650 54.039 54.840 -0.252 0.000 0.819 99 L CB 1.908 44.035 42.059 0.114 0.000 1.330 99 L HN 0.331 nan 8.230 nan 0.000 0.410 100 A N 2.726 125.718 122.820 0.288 0.000 2.414 100 A HA 0.951 5.274 4.320 0.004 0.000 0.306 100 A C -1.141 176.653 177.584 0.350 0.000 1.054 100 A CA -0.150 52.129 52.037 0.403 0.000 0.724 100 A CB 1.573 20.852 19.000 0.465 0.000 1.267 100 A HN 0.936 nan 8.150 nan 0.000 0.418 101 A N 1.225 124.181 122.820 0.227 0.000 2.301 101 A HA 0.739 5.062 4.320 0.004 0.000 0.312 101 A C 0.205 177.828 177.584 0.065 0.000 1.182 101 A CA -0.301 51.803 52.037 0.112 0.000 0.826 101 A CB 0.518 19.387 19.000 -0.219 0.000 1.134 101 A HN 0.902 nan 8.150 nan 0.000 0.501 102 S N 0.526 116.272 115.700 0.076 0.000 2.549 102 S HA 0.754 5.226 4.470 0.004 0.000 0.297 102 S C -0.099 174.524 174.600 0.039 0.000 1.115 102 S CA -0.472 57.767 58.200 0.065 0.000 1.059 102 S CB 1.438 64.682 63.200 0.073 0.000 1.046 102 S HN 1.015 nan 8.310 nan 0.000 0.506 103 S N 1.057 116.812 115.700 0.091 0.000 2.541 103 S HA 0.748 5.221 4.470 0.004 0.000 0.271 103 S C 0.124 174.821 174.600 0.161 0.000 1.133 103 S CA -0.486 57.789 58.200 0.124 0.000 0.876 103 S CB 1.068 64.397 63.200 0.216 0.000 1.105 103 S HN 0.836 nan 8.310 nan 0.000 0.470 104 G N 0.744 109.599 108.800 0.091 0.000 2.509 104 G HA2 0.390 4.353 3.960 0.004 0.000 0.269 104 G HA3 0.390 4.353 3.960 0.004 0.000 0.269 104 G C 1.006 175.846 174.900 -0.100 0.000 1.416 104 G CA 0.305 45.426 45.100 0.035 0.000 1.052 104 G HN 1.076 nan 8.290 nan 0.000 0.542 105 T N -2.706 111.669 114.554 -0.299 0.000 3.081 105 T HA 0.303 4.655 4.350 0.004 0.000 0.250 105 T C 1.191 175.635 174.700 -0.426 0.000 1.100 105 T CA 0.464 62.076 62.100 -0.813 0.000 1.038 105 T CB 0.057 68.632 68.868 -0.487 0.000 0.962 105 T HN 0.671 nan 8.240 nan 0.000 0.516 106 G N 0.607 109.324 108.800 -0.137 0.000 2.467 106 G HA2 0.386 4.349 3.960 0.004 0.000 0.257 106 G HA3 0.386 4.349 3.960 0.004 0.000 0.257 106 G C 0.849 175.790 174.900 0.069 0.000 1.227 106 G CA -0.333 44.754 45.100 -0.022 0.000 0.835 106 G HN 0.161 nan 8.290 nan 0.000 0.556 107 S N 0.808 116.560 115.700 0.085 0.000 2.390 107 S HA -0.272 4.201 4.470 0.004 0.000 0.234 107 S C 2.725 177.432 174.600 0.180 0.000 1.063 107 S CA 2.116 60.405 58.200 0.148 0.000 1.108 107 S CB -0.376 62.883 63.200 0.098 0.000 0.975 107 S HN 0.737 nan 8.310 nan 0.000 0.442 108 S N 0.735 116.504 115.700 0.114 0.000 2.368 108 S HA -0.157 4.315 4.470 0.004 0.000 0.225 108 S C 1.561 176.214 174.600 0.089 0.000 1.030 108 S CA 1.565 59.821 58.200 0.092 0.000 0.999 108 S CB -0.568 62.672 63.200 0.067 0.000 0.844 108 S HN 0.404 nan 8.310 nan 0.000 0.459 109 D N 0.264 120.720 120.400 0.093 0.000 2.097 109 D HA -0.059 4.584 4.640 0.004 0.000 0.195 109 D C 1.554 177.932 176.300 0.131 0.000 0.989 109 D CA 1.059 55.107 54.000 0.079 0.000 0.827 109 D CB -0.554 40.289 40.800 0.073 0.000 0.966 109 D HN 0.494 nan 8.370 nan 0.000 0.456 110 F N 1.950 121.956 119.950 0.094 0.000 2.134 110 F HA -0.160 4.369 4.527 0.004 0.000 0.299 110 F C 2.262 178.118 175.800 0.093 0.000 1.097 110 F CA 1.657 59.748 58.000 0.151 0.000 1.264 110 F CB -0.133 39.017 39.000 0.249 0.000 1.001 110 F HN 0.017 nan 8.300 nan 0.000 0.479 111 E N -0.097 120.157 120.200 0.089 0.000 2.072 111 E HA -0.277 4.076 4.350 0.004 0.000 0.191 111 E C 2.029 178.568 176.600 -0.102 0.000 0.985 111 E CA 1.374 57.758 56.400 -0.027 0.000 0.801 111 E CB -0.971 28.774 29.700 0.076 0.000 0.750 111 E HN 0.589 nan 8.360 nan 0.000 0.452 112 Q N 0.325 120.090 119.800 -0.058 0.000 2.133 112 Q HA -0.197 4.145 4.340 0.004 0.000 0.208 112 Q C 2.356 178.247 176.000 -0.182 0.000 0.991 112 Q CA 1.796 57.548 55.803 -0.085 0.000 0.867 112 Q CB -0.210 28.500 28.738 -0.046 0.000 0.911 112 Q HN 0.304 nan 8.270 nan 0.000 0.417 113 L N 0.957 122.041 121.223 -0.231 0.000 2.005 113 L HA -0.167 4.175 4.340 0.004 0.000 0.207 113 L C 1.945 178.584 176.870 -0.385 0.000 1.072 113 L CA 1.815 56.460 54.840 -0.325 0.000 0.744 113 L CB -0.424 41.449 42.059 -0.310 0.000 0.895 113 L HN 0.137 nan 8.230 nan 0.000 0.433 114 E N -0.675 119.284 120.200 -0.402 0.000 2.065 114 E HA -0.338 4.015 4.350 0.004 0.000 0.201 114 E C 2.138 178.653 176.600 -0.142 0.000 1.016 114 E CA 2.055 58.336 56.400 -0.198 0.000 0.818 114 E CB -0.249 29.305 29.700 -0.242 0.000 0.749 114 E HN 0.660 nan 8.360 nan 0.000 0.453 115 Q N 0.011 119.717 119.800 -0.157 0.000 2.096 115 Q HA -0.178 4.164 4.340 0.004 0.000 0.204 115 Q C 2.363 178.270 176.000 -0.154 0.000 0.982 115 Q CA 1.185 56.920 55.803 -0.114 0.000 0.850 115 Q CB -0.169 28.520 28.738 -0.082 0.000 0.901 115 Q HN 0.367 nan 8.270 nan 0.000 0.422 116 I N 0.529 120.935 120.570 -0.273 0.000 2.202 116 I HA -0.288 3.884 4.170 0.004 0.000 0.242 116 I C 2.235 178.169 176.117 -0.305 0.000 1.091 116 I CA 1.046 62.101 61.300 -0.408 0.000 1.368 116 I CB -0.220 37.276 38.000 -0.839 0.000 1.058 116 I HN 0.169 nan 8.210 nan 0.000 0.410 117 L N -0.064 120.979 121.223 -0.301 0.000 2.056 117 L HA -0.174 4.169 4.340 0.004 0.000 0.207 117 L C 2.680 179.526 176.870 -0.038 0.000 1.078 117 L CA 1.243 55.950 54.840 -0.222 0.000 0.749 117 L CB -0.669 41.088 42.059 -0.504 0.000 0.901 117 L HN 0.271 nan 8.230 nan 0.000 0.433 118 E N 0.457 120.653 120.200 -0.006 0.000 2.051 118 E HA -0.198 4.155 4.350 0.004 0.000 0.192 118 E C 2.163 178.772 176.600 0.015 0.000 0.991 118 E CA 1.443 57.865 56.400 0.037 0.000 0.799 118 E CB -0.085 29.631 29.700 0.026 0.000 0.748 118 E HN 0.426 nan 8.360 nan 0.000 0.449 119 A N 0.544 123.355 122.820 -0.014 0.000 2.216 119 A HA -0.025 4.297 4.320 0.004 0.000 0.214 119 A C 1.184 178.775 177.584 0.013 0.000 1.160 119 A CA 0.551 52.587 52.037 -0.002 0.000 0.725 119 A CB -0.097 18.899 19.000 -0.007 0.000 0.784 119 A HN 0.172 nan 8.150 nan 0.000 0.472 120 I N -0.996 119.580 120.570 0.011 0.000 2.700 120 I HA 0.166 4.338 4.170 0.004 0.000 0.272 120 I C -2.436 173.711 176.117 0.049 0.000 1.293 120 I CA -1.305 60.017 61.300 0.038 0.000 0.989 120 I CB 2.047 40.090 38.000 0.070 0.000 1.301 120 I HN -0.074 nan 8.210 nan 0.000 0.525 121 P HA -0.110 nan 4.420 nan 0.000 0.225 121 P C 1.172 178.486 177.300 0.023 0.000 1.148 121 P CA 1.187 64.316 63.100 0.047 0.000 0.779 121 P CB 0.310 32.030 31.700 0.032 0.000 0.780 122 Q N -0.764 119.058 119.800 0.036 0.000 2.167 122 Q HA -0.022 4.321 4.340 0.004 0.000 0.202 122 Q C 0.584 176.630 176.000 0.076 0.000 0.970 122 Q CA 0.640 56.467 55.803 0.040 0.000 0.855 122 Q CB -0.893 27.869 28.738 0.040 0.000 0.911 122 Q HN 0.092 nan 8.270 nan 0.000 0.438 123 V N 2.463 122.444 119.914 0.111 0.000 2.403 123 V HA 0.002 4.124 4.120 0.004 0.000 0.265 123 V C 0.788 176.940 176.094 0.097 0.000 1.034 123 V CA 0.417 62.813 62.300 0.160 0.000 1.036 123 V CB 0.582 32.493 31.823 0.147 0.000 1.032 123 V HN 0.211 nan 8.190 nan 0.000 0.478 124 K N 3.973 124.422 120.400 0.082 0.000 2.387 124 K HA 0.259 4.581 4.320 0.004 0.000 0.203 124 K C -0.664 175.786 176.600 -0.249 0.000 1.030 124 K CA 0.106 56.264 56.287 -0.214 0.000 1.099 124 K CB 0.649 32.999 32.500 -0.250 0.000 0.863 124 K HN 0.598 nan 8.250 nan 0.000 0.529 125 Y N 0.052 120.439 120.300 0.145 0.000 2.462 125 Y HA 0.477 5.030 4.550 0.005 0.000 0.346 125 Y C 0.078 176.037 175.900 0.099 0.000 0.976 125 Y CA -0.866 57.323 58.100 0.149 0.000 1.044 125 Y CB 1.802 40.452 38.460 0.317 0.000 1.230 125 Y HN -0.213 nan 8.280 nan 0.000 0.455 126 I N 2.561 123.230 120.570 0.166 0.000 2.509 126 I HA 0.349 4.521 4.170 0.004 0.000 0.293 126 I C -1.055 175.098 176.117 0.060 0.000 1.020 126 I CA -0.737 60.590 61.300 0.045 0.000 1.088 126 I CB 1.764 39.713 38.000 -0.086 0.000 1.267 126 I HN 0.564 nan 8.210 nan 0.000 0.430 127 C N 8.047 127.390 119.300 0.070 0.000 2.264 127 C HA 0.551 5.013 4.460 0.004 0.000 0.322 127 C C -0.196 174.860 174.990 0.109 0.000 1.210 127 C CA -0.536 58.522 59.018 0.067 0.000 1.539 127 C CB -0.816 26.965 27.740 0.069 0.000 2.167 127 C HN 0.613 nan 8.230 nan 0.000 0.463 128 L N 6.014 127.331 121.223 0.157 0.000 2.264 128 L HA 0.531 4.874 4.340 0.004 0.000 0.289 128 L C -0.349 176.719 176.870 0.330 0.000 1.044 128 L CA 0.200 55.225 54.840 0.309 0.000 0.807 128 L CB 0.872 43.157 42.059 0.376 0.000 1.192 128 L HN 0.553 nan 8.230 nan 0.000 0.425 129 D N 2.743 123.280 120.400 0.227 0.000 2.696 129 D HA 0.543 5.186 4.640 0.004 0.000 0.251 129 D C -0.898 175.359 176.300 -0.072 0.000 1.188 129 D CA -0.019 54.009 54.000 0.047 0.000 0.876 129 D CB 2.814 43.632 40.800 0.031 0.000 1.334 129 D HN 0.237 nan 8.370 nan 0.000 0.540 130 V N -0.543 119.182 119.914 -0.316 0.000 3.040 130 V HA 0.825 4.947 4.120 0.004 0.000 0.312 130 V C 0.989 176.938 176.094 -0.243 0.000 1.115 130 V CA -0.673 61.435 62.300 -0.320 0.000 0.998 130 V CB 1.465 32.975 31.823 -0.522 0.000 1.042 130 V HN 0.455 nan 8.190 nan 0.000 0.433 131 A N 1.482 124.214 122.820 -0.147 0.000 1.929 131 A HA 0.033 4.356 4.320 0.004 0.000 0.216 131 A C 1.262 178.796 177.584 -0.083 0.000 1.176 131 A CA 1.800 53.783 52.037 -0.090 0.000 0.628 131 A CB -0.660 18.308 19.000 -0.053 0.000 0.816 131 A HN 0.972 nan 8.150 nan 0.000 0.444 132 N N 0.255 118.894 118.700 -0.102 0.000 2.955 132 N HA 0.348 5.091 4.740 0.004 0.000 0.242 132 N C 0.752 176.206 175.510 -0.093 0.000 1.123 132 N CA 0.320 53.350 53.050 -0.033 0.000 0.949 132 N CB 0.475 38.968 38.487 0.009 0.000 1.214 132 N HN 0.107 nan 8.380 nan 0.000 0.504 133 G N 0.649 109.373 108.800 -0.127 0.000 2.708 133 G HA2 -0.161 3.801 3.960 0.004 0.000 0.210 133 G HA3 -0.161 3.801 3.960 0.004 0.000 0.210 133 G C 0.431 175.337 174.900 0.011 0.000 1.141 133 G CA 0.448 45.449 45.100 -0.167 0.000 0.788 133 G HN 0.582 nan 8.290 nan 0.000 0.531 134 Y N 0.951 121.272 120.300 0.035 0.000 2.466 134 Y HA 0.178 4.731 4.550 0.004 0.000 0.272 134 Y C 1.837 177.787 175.900 0.083 0.000 1.169 134 Y CA 0.022 58.157 58.100 0.057 0.000 1.285 134 Y CB 0.444 38.916 38.460 0.020 0.000 1.078 134 Y HN 0.215 nan 8.280 nan 0.000 0.523 135 S N -0.160 115.674 115.700 0.224 0.000 2.562 135 S HA 0.066 4.538 4.470 0.004 0.000 0.275 135 S C 1.109 175.838 174.600 0.215 0.000 1.281 135 S CA -0.596 57.723 58.200 0.198 0.000 1.045 135 S CB 1.682 64.986 63.200 0.173 0.000 0.962 135 S HN 0.295 nan 8.310 nan 0.000 0.503 136 E N 1.416 121.715 120.200 0.166 0.000 2.204 136 E HA -0.237 4.116 4.350 0.004 0.000 0.195 136 E C 1.656 178.350 176.600 0.156 0.000 0.990 136 E CA 1.728 58.207 56.400 0.131 0.000 0.821 136 E CB -0.471 29.287 29.700 0.098 0.000 0.750 136 E HN 0.907 nan 8.360 nan 0.000 0.477 137 H N -1.097 118.033 119.070 0.099 0.000 2.387 137 H HA -0.153 4.405 4.556 0.004 0.000 0.299 137 H C 1.735 177.166 175.328 0.172 0.000 1.090 137 H CA 1.597 57.705 56.048 0.099 0.000 1.332 137 H CB -0.269 29.535 29.762 0.071 0.000 1.386 137 H HN 0.330 nan 8.280 nan 0.000 0.516 138 F N 1.173 121.183 119.950 0.099 0.000 2.186 138 F HA -0.132 4.398 4.527 0.005 0.000 0.299 138 F C 2.358 178.205 175.800 0.078 0.000 1.090 138 F CA 0.933 58.984 58.000 0.085 0.000 1.307 138 F CB -0.670 38.385 39.000 0.092 0.000 1.019 138 F HN -0.059 nan 8.300 nan 0.000 0.489 139 V N 0.491 120.410 119.914 0.009 0.000 2.287 139 V HA -0.277 3.845 4.120 0.004 0.000 0.248 139 V C 2.409 178.415 176.094 -0.147 0.000 1.053 139 V CA 2.218 64.453 62.300 -0.108 0.000 1.027 139 V CB -0.646 31.167 31.823 -0.016 0.000 0.646 139 V HN 0.271 nan 8.190 nan 0.000 0.447 140 E N -0.650 119.494 120.200 -0.094 0.000 2.152 140 E HA -0.152 4.201 4.350 0.004 0.000 0.192 140 E C 1.974 178.491 176.600 -0.139 0.000 0.983 140 E CA 0.973 57.309 56.400 -0.107 0.000 0.818 140 E CB -0.344 29.311 29.700 -0.076 0.000 0.758 140 E HN 0.648 nan 8.360 nan 0.000 0.467 141 F N 1.511 121.262 119.950 -0.331 0.000 2.186 141 F HA -0.167 4.363 4.527 0.004 0.000 0.299 141 F C 2.085 177.697 175.800 -0.314 0.000 1.090 141 F CA 0.770 58.568 58.000 -0.337 0.000 1.307 141 F CB -0.105 38.701 39.000 -0.324 0.000 1.019 141 F HN -0.223 nan 8.300 nan 0.000 0.489 142 V N 0.814 120.449 119.914 -0.467 0.000 2.307 142 V HA -0.309 3.814 4.120 0.004 0.000 0.245 142 V C 2.367 178.246 176.094 -0.358 0.000 1.045 142 V CA 2.221 64.214 62.300 -0.512 0.000 1.024 142 V CB -0.688 30.834 31.823 -0.501 0.000 0.651 142 V HN 0.261 nan 8.190 nan 0.000 0.449 143 K N -0.066 120.174 120.400 -0.266 0.000 2.074 143 K HA -0.244 4.079 4.320 0.004 0.000 0.209 143 K C 1.852 178.331 176.600 -0.201 0.000 1.048 143 K CA 1.997 58.171 56.287 -0.189 0.000 0.926 143 K CB -0.353 32.061 32.500 -0.143 0.000 0.713 143 K HN 0.473 nan 8.250 nan 0.000 0.444 144 D N 0.238 120.477 120.400 -0.268 0.000 2.097 144 D HA -0.122 4.520 4.640 0.004 0.000 0.195 144 D C 1.945 178.083 176.300 -0.270 0.000 0.989 144 D CA 0.960 54.792 54.000 -0.281 0.000 0.827 144 D CB -0.308 40.278 40.800 -0.357 0.000 0.966 144 D HN -0.066 nan 8.370 nan 0.000 0.456 145 V N 0.916 120.607 119.914 -0.372 0.000 2.427 145 V HA -0.199 3.923 4.120 0.004 0.000 0.248 145 V C 2.399 178.489 176.094 -0.008 0.000 1.051 145 V CA 1.264 63.485 62.300 -0.131 0.000 1.048 145 V CB -0.409 31.259 31.823 -0.259 0.000 0.666 145 V HN 0.051 nan 8.190 nan 0.000 0.456 146 R N 1.222 121.665 120.500 -0.096 0.000 2.081 146 R HA -0.154 4.189 4.340 0.004 0.000 0.235 146 R C 2.193 178.472 176.300 -0.035 0.000 1.131 146 R CA 1.864 57.938 56.100 -0.042 0.000 0.960 146 R CB -0.654 29.601 30.300 -0.074 0.000 0.856 146 R HN 0.469 nan 8.270 nan 0.000 0.436 147 K N -0.418 119.933 120.400 -0.081 0.000 2.025 147 K HA -0.157 4.166 4.320 0.004 0.000 0.207 147 K C 2.120 178.645 176.600 -0.124 0.000 1.049 147 K CA 1.514 57.748 56.287 -0.088 0.000 0.933 147 K CB -0.122 32.317 32.500 -0.101 0.000 0.714 147 K HN 0.004 nan 8.250 nan 0.000 0.438 148 R N -0.074 120.319 120.500 -0.179 0.000 2.115 148 R HA -0.053 4.290 4.340 0.004 0.000 0.230 148 R C -0.072 175.817 176.300 -0.685 0.000 1.111 148 R CA 1.340 57.191 56.100 -0.414 0.000 0.976 148 R CB 0.046 30.089 30.300 -0.427 0.000 0.870 148 R HN 0.044 nan 8.270 nan 0.000 0.445 149 F N 0.662 120.574 119.950 -0.064 0.000 2.622 149 F HA 0.395 4.925 4.527 0.004 0.000 0.338 149 F C -1.723 174.099 175.800 0.037 0.000 1.334 149 F CA -2.378 55.587 58.000 -0.059 0.000 1.179 149 F CB 2.028 40.852 39.000 -0.293 0.000 1.471 149 F HN -0.012 nan 8.300 nan 0.000 0.576 150 P HA -0.137 nan 4.420 nan 0.000 0.226 150 P C 0.825 178.197 177.300 0.120 0.000 1.153 150 P CA 1.195 64.353 63.100 0.098 0.000 0.777 150 P CB 0.449 32.175 31.700 0.045 0.000 0.794 151 Q N -1.292 118.614 119.800 0.177 0.000 2.319 151 Q HA 0.072 4.415 4.340 0.004 0.000 0.202 151 Q C 0.139 176.149 176.000 0.017 0.000 0.896 151 Q CA 0.305 56.162 55.803 0.090 0.000 0.942 151 Q CB -0.436 28.335 28.738 0.054 0.000 1.083 151 Q HN 0.505 nan 8.270 nan 0.000 0.510 152 H N -0.126 118.948 119.070 0.007 0.000 2.467 152 H HA 0.291 4.849 4.556 0.004 0.000 0.331 152 H C -0.303 174.941 175.328 -0.139 0.000 1.120 152 H CA 0.051 56.050 56.048 -0.082 0.000 1.270 152 H CB 1.143 30.856 29.762 -0.081 0.000 1.466 152 H HN -0.217 nan 8.280 nan 0.000 0.504 153 T N 4.261 118.690 114.554 -0.209 0.000 2.749 153 T HA 0.311 4.664 4.350 0.004 0.000 0.295 153 T C 0.420 175.032 174.700 -0.147 0.000 0.936 153 T CA -0.321 61.601 62.100 -0.296 0.000 1.060 153 T CB -0.070 68.392 68.868 -0.676 0.000 0.904 153 T HN 0.334 nan 8.240 nan 0.000 0.500 154 I N 4.451 124.944 120.570 -0.128 0.000 2.330 154 I HA 0.333 4.506 4.170 0.004 0.000 0.289 154 I C 0.130 176.180 176.117 -0.112 0.000 1.001 154 I CA -0.489 60.761 61.300 -0.082 0.000 1.193 154 I CB 1.200 39.158 38.000 -0.069 0.000 1.345 154 I HN 0.425 nan 8.210 nan 0.000 0.461 155 M N 6.157 125.702 119.600 -0.090 0.000 2.157 155 M HA 0.657 5.140 4.480 0.004 0.000 0.354 155 M C -0.296 175.997 176.300 -0.011 0.000 1.170 155 M CA -0.255 54.979 55.300 -0.110 0.000 1.060 155 M CB 1.721 34.220 32.600 -0.168 0.000 1.615 155 M HN 0.647 nan 8.290 nan 0.000 0.460 156 A N 2.412 125.245 122.820 0.022 0.000 2.486 156 A HA 1.015 5.338 4.320 0.004 0.000 0.300 156 A C -0.508 177.183 177.584 0.178 0.000 1.048 156 A CA -0.460 51.680 52.037 0.171 0.000 0.696 156 A CB 1.833 20.913 19.000 0.134 0.000 1.278 156 A HN 0.938 nan 8.150 nan 0.000 0.405 157 G N 0.527 109.465 108.800 0.230 0.000 2.441 157 G HA2 0.517 4.480 3.960 0.004 0.000 0.294 157 G HA3 0.517 4.480 3.960 0.004 0.000 0.294 157 G C -2.086 172.722 174.900 -0.154 0.000 1.393 157 G CA -0.742 44.388 45.100 0.049 0.000 0.796 157 G HN 0.712 nan 8.290 nan 0.000 0.494 158 N N -0.918 117.683 118.700 -0.166 0.000 2.272 158 N HA 0.787 5.529 4.740 0.004 0.000 0.305 158 N C -0.146 175.345 175.510 -0.032 0.000 1.103 158 N CA -0.332 52.682 53.050 -0.060 0.000 0.791 158 N CB 2.357 40.825 38.487 -0.032 0.000 1.356 158 N HN 0.979 nan 8.380 nan 0.000 0.486 159 V N -1.532 118.363 119.914 -0.033 0.000 3.167 159 V HA 0.751 4.874 4.120 0.004 0.000 0.310 159 V C 0.138 176.243 176.094 0.019 0.000 1.207 159 V CA -0.760 61.529 62.300 -0.019 0.000 1.059 159 V CB 1.694 33.310 31.823 -0.346 0.000 1.079 159 V HN 0.427 nan 8.190 nan 0.000 0.446 160 V N -2.362 117.588 119.914 0.059 0.000 3.392 160 V HA 0.489 4.611 4.120 0.004 0.000 0.294 160 V C 0.394 176.280 176.094 -0.346 0.000 1.561 160 V CA 0.730 62.929 62.300 -0.169 0.000 1.056 160 V CB -0.456 31.218 31.823 -0.248 0.000 0.882 160 V HN 1.344 nan 8.190 nan 0.000 0.440 161 T N -3.674 110.799 114.554 -0.134 0.000 2.906 161 T HA 0.682 5.034 4.350 0.004 0.000 0.295 161 T C 1.068 175.719 174.700 -0.082 0.000 1.075 161 T CA 0.200 62.213 62.100 -0.145 0.000 1.005 161 T CB 1.558 70.399 68.868 -0.044 0.000 1.136 161 T HN 0.273 nan 8.240 nan 0.000 0.498 162 G N 0.535 109.297 108.800 -0.064 0.000 2.422 162 G HA2 -0.145 3.818 3.960 0.004 0.000 0.218 162 G HA3 -0.145 3.818 3.960 0.004 0.000 0.218 162 G C 1.300 176.175 174.900 -0.042 0.000 1.140 162 G CA 0.882 45.949 45.100 -0.054 0.000 0.775 162 G HN 0.936 nan 8.290 nan 0.000 0.545 163 E N 0.219 120.410 120.200 -0.015 0.000 2.118 163 E HA -0.184 4.169 4.350 0.004 0.000 0.195 163 E C 2.203 178.778 176.600 -0.042 0.000 0.992 163 E CA 1.306 57.702 56.400 -0.007 0.000 0.804 163 E CB -0.387 29.331 29.700 0.031 0.000 0.741 163 E HN 0.395 nan 8.360 nan 0.000 0.458 164 M N 0.702 120.244 119.600 -0.097 0.000 2.287 164 M HA 0.016 4.499 4.480 0.004 0.000 0.266 164 M C 2.178 178.373 176.300 -0.175 0.000 1.079 164 M CA 0.592 55.762 55.300 -0.217 0.000 1.146 164 M CB -0.049 32.178 32.600 -0.622 0.000 1.374 164 M HN -0.013 nan 8.290 nan 0.000 0.435 165 V N 0.509 120.336 119.914 -0.144 0.000 2.252 165 V HA -0.349 3.774 4.120 0.004 0.000 0.249 165 V C 2.129 178.181 176.094 -0.069 0.000 1.056 165 V CA 2.336 64.576 62.300 -0.100 0.000 1.022 165 V CB -0.877 30.891 31.823 -0.092 0.000 0.641 165 V HN 0.512 nan 8.190 nan 0.000 0.445 166 E N -0.370 119.795 120.200 -0.058 0.000 2.017 166 E HA -0.278 4.074 4.350 0.004 0.000 0.193 166 E C 2.328 178.905 176.600 -0.038 0.000 0.997 166 E CA 1.508 57.885 56.400 -0.038 0.000 0.804 166 E CB -0.228 29.456 29.700 -0.027 0.000 0.757 166 E HN 0.652 nan 8.360 nan 0.000 0.448 167 E N 0.585 120.759 120.200 -0.043 0.000 2.086 167 E HA -0.237 4.116 4.350 0.004 0.000 0.200 167 E C 2.138 178.707 176.600 -0.051 0.000 1.012 167 E CA 1.073 57.448 56.400 -0.041 0.000 0.812 167 E CB -0.049 29.628 29.700 -0.038 0.000 0.743 167 E HN 0.198 nan 8.360 nan 0.000 0.453 168 L N 0.261 121.448 121.223 -0.061 0.000 2.093 168 L HA -0.165 4.177 4.340 0.004 0.000 0.208 168 L C 2.417 179.251 176.870 -0.060 0.000 1.085 168 L CA 0.687 55.487 54.840 -0.067 0.000 0.755 168 L CB -0.249 41.781 42.059 -0.048 0.000 0.904 168 L HN 0.226 nan 8.230 nan 0.000 0.435 169 I N -0.280 120.265 120.570 -0.040 0.000 2.202 169 I HA -0.298 3.875 4.170 0.004 0.000 0.242 169 I C 2.280 178.385 176.117 -0.020 0.000 1.091 169 I CA 1.337 62.625 61.300 -0.020 0.000 1.368 169 I CB -0.174 37.822 38.000 -0.006 0.000 1.058 169 I HN 0.197 nan 8.210 nan 0.000 0.410 170 L N -0.150 121.059 121.223 -0.024 0.000 2.362 170 L HA -0.129 4.213 4.340 0.004 0.000 0.219 170 L C 2.107 178.956 176.870 -0.035 0.000 1.134 170 L CA 0.790 55.617 54.840 -0.022 0.000 0.807 170 L CB -0.397 41.651 42.059 -0.018 0.000 0.927 170 L HN 0.147 nan 8.230 nan 0.000 0.447 171 S N -0.761 114.907 115.700 -0.053 0.000 2.575 171 S HA 0.237 4.710 4.470 0.004 0.000 0.215 171 S C 1.394 175.941 174.600 -0.088 0.000 0.966 171 S CA 0.678 58.832 58.200 -0.075 0.000 0.911 171 S CB 0.709 63.849 63.200 -0.099 0.000 0.780 171 S HN 0.638 nan 8.310 nan 0.000 0.514 172 G N 0.806 109.567 108.800 -0.067 0.000 2.318 172 G HA2 -0.040 3.923 3.960 0.004 0.000 0.172 172 G HA3 -0.040 3.923 3.960 0.004 0.000 0.172 172 G C 0.130 174.998 174.900 -0.054 0.000 1.002 172 G CA -0.335 44.730 45.100 -0.058 0.000 0.697 172 G HN 0.697 nan 8.290 nan 0.000 0.483 173 A N 0.606 123.386 122.820 -0.066 0.000 2.440 173 A HA 0.572 4.894 4.320 0.004 0.000 0.251 173 A C 1.077 178.651 177.584 -0.016 0.000 1.089 173 A CA 0.802 52.804 52.037 -0.057 0.000 0.779 173 A CB 0.376 19.337 19.000 -0.065 0.000 1.022 173 A HN 0.154 nan 8.150 nan 0.000 0.492 174 D N 1.096 121.480 120.400 -0.026 0.000 2.202 174 D HA 0.090 4.732 4.640 0.004 0.000 0.214 174 D C 0.242 176.574 176.300 0.053 0.000 0.967 174 D CA 1.465 55.480 54.000 0.024 0.000 0.871 174 D CB 0.102 40.846 40.800 -0.094 0.000 1.020 174 D HN 0.582 nan 8.370 nan 0.000 0.474 175 I N 2.028 122.563 120.570 -0.058 0.000 2.447 175 I HA 0.202 4.375 4.170 0.004 0.000 0.287 175 I C -0.616 175.465 176.117 -0.060 0.000 1.023 175 I CA -0.712 60.555 61.300 -0.055 0.000 1.083 175 I CB 2.584 40.434 38.000 -0.250 0.000 1.245 175 I HN -0.250 nan 8.210 nan 0.000 0.434 176 I N 5.457 126.015 120.570 -0.021 0.000 2.315 176 I HA 0.291 4.463 4.170 0.004 0.000 0.291 176 I C 0.281 176.379 176.117 -0.032 0.000 1.006 176 I CA -0.648 60.638 61.300 -0.024 0.000 1.265 176 I CB 1.081 39.063 38.000 -0.030 0.000 1.387 176 I HN 0.531 nan 8.210 nan 0.000 0.475 177 K N 4.811 125.194 120.400 -0.029 0.000 2.312 177 K HA 0.412 4.734 4.320 0.004 0.000 0.287 177 K C -0.734 175.853 176.600 -0.023 0.000 1.062 177 K CA -0.224 56.044 56.287 -0.031 0.000 0.934 177 K CB 1.057 33.541 32.500 -0.027 0.000 1.027 177 K HN 0.337 nan 8.250 nan 0.000 0.478 178 V N 2.547 122.451 119.914 -0.016 0.000 2.384 178 V HA 0.714 4.837 4.120 0.004 0.000 0.287 178 V C 0.129 176.223 176.094 0.001 0.000 1.020 178 V CA -0.567 61.722 62.300 -0.018 0.000 0.850 178 V CB 1.348 33.158 31.823 -0.023 0.000 0.987 178 V HN 0.957 nan 8.190 nan 0.000 0.436 179 G N 5.219 114.021 108.800 0.004 0.000 2.177 179 G HA2 0.238 4.200 3.960 0.004 0.000 0.202 179 G HA3 0.238 4.200 3.960 0.004 0.000 0.202 179 G C -1.437 173.480 174.900 0.029 0.000 1.581 179 G CA -0.805 44.307 45.100 0.021 0.000 0.983 179 G HN 0.569 nan 8.290 nan 0.000 0.689 180 I N 2.463 123.058 120.570 0.042 0.000 2.439 180 I HA 0.561 4.734 4.170 0.004 0.000 0.283 180 I C 1.127 177.265 176.117 0.035 0.000 1.023 180 I CA 0.366 61.690 61.300 0.040 0.000 1.100 180 I CB 1.667 39.699 38.000 0.054 0.000 1.238 180 I HN 1.560 nan 8.210 nan 0.000 0.445 181 G N 6.627 115.440 108.800 0.021 0.000 2.194 181 G HA2 -0.165 3.798 3.960 0.004 0.000 0.236 181 G HA3 -0.165 3.798 3.960 0.004 0.000 0.236 181 G C -1.278 173.631 174.900 0.016 0.000 0.987 181 G CA 0.095 45.203 45.100 0.014 0.000 0.635 181 G HN 0.522 nan 8.290 nan 0.000 0.520 182 P HA 0.214 nan 4.420 nan 0.000 0.240 182 P C 1.317 178.648 177.300 0.053 0.000 1.190 182 P CA 1.139 64.256 63.100 0.029 0.000 0.781 182 P CB -0.056 31.659 31.700 0.026 0.000 0.931 183 G N 1.067 109.897 108.800 0.051 0.000 2.441 183 G HA2 0.156 4.118 3.960 0.004 0.000 0.243 183 G HA3 0.156 4.118 3.960 0.004 0.000 0.243 183 G C 1.220 176.163 174.900 0.071 0.000 1.281 183 G CA 0.228 45.370 45.100 0.070 0.000 0.854 183 G HN 0.181 nan 8.290 nan 0.000 0.560 184 S N 0.138 115.907 115.700 0.115 0.000 2.419 184 S HA -0.180 4.293 4.470 0.004 0.000 0.235 184 S C 1.649 176.295 174.600 0.077 0.000 1.019 184 S CA 1.532 59.807 58.200 0.125 0.000 0.982 184 S CB -0.267 63.058 63.200 0.208 0.000 0.789 184 S HN 1.247 nan 8.310 nan 0.000 0.490 185 V N -2.202 117.714 119.914 0.004 0.000 3.176 185 V HA 0.466 4.589 4.120 0.004 0.000 0.332 185 V C 0.514 176.563 176.094 -0.075 0.000 1.414 185 V CA -1.037 61.206 62.300 -0.095 0.000 1.133 185 V CB -1.090 30.532 31.823 -0.335 0.000 1.088 185 V HN 0.533 nan 8.190 nan 0.000 0.473 186 C N 2.623 121.905 119.300 -0.030 0.000 2.452 186 C HA 0.636 5.099 4.460 0.004 0.000 0.379 186 C C 1.771 176.752 174.990 -0.015 0.000 1.275 186 C CA 0.927 59.933 59.018 -0.021 0.000 2.056 186 C CB 0.824 28.562 27.740 -0.003 0.000 2.506 186 C HN 0.784 nan 8.230 nan 0.000 0.560 187 T N 0.732 115.275 114.554 -0.018 0.000 3.182 187 T HA 0.076 4.429 4.350 0.004 0.000 0.277 187 T C 1.177 175.868 174.700 -0.016 0.000 1.013 187 T CA 0.288 62.379 62.100 -0.016 0.000 0.900 187 T CB -0.175 68.682 68.868 -0.019 0.000 1.098 187 T HN 0.685 nan 8.240 nan 0.000 0.543 188 T N 2.726 117.271 114.554 -0.014 0.000 2.653 188 T HA -0.169 4.184 4.350 0.004 0.000 0.268 188 T C 2.051 176.742 174.700 -0.016 0.000 1.035 188 T CA 1.748 63.839 62.100 -0.015 0.000 1.154 188 T CB -0.192 68.670 68.868 -0.011 0.000 0.862 188 T HN 0.474 nan 8.240 nan 0.000 0.441 189 R N 0.734 121.225 120.500 -0.015 0.000 2.073 189 R HA 0.011 4.354 4.340 0.004 0.000 0.234 189 R C 2.660 178.948 176.300 -0.020 0.000 1.134 189 R CA 1.228 57.317 56.100 -0.018 0.000 0.952 189 R CB -0.130 30.159 30.300 -0.018 0.000 0.850 189 R HN 0.332 nan 8.270 nan 0.000 0.433 190 K N 0.274 120.664 120.400 -0.018 0.000 2.057 190 K HA -0.086 4.236 4.320 0.004 0.000 0.206 190 K C 1.872 178.461 176.600 -0.019 0.000 1.050 190 K CA 1.021 57.298 56.287 -0.018 0.000 0.935 190 K CB 0.118 32.609 32.500 -0.016 0.000 0.715 190 K HN -0.012 nan 8.250 nan 0.000 0.439 191 K N -0.218 120.170 120.400 -0.019 0.000 2.228 191 K HA -0.035 4.287 4.320 0.004 0.000 0.202 191 K C 1.976 178.564 176.600 -0.022 0.000 1.051 191 K CA 1.498 57.773 56.287 -0.020 0.000 0.960 191 K CB 0.189 32.677 32.500 -0.020 0.000 0.743 191 K HN 0.365 nan 8.250 nan 0.000 0.458 192 T N -5.200 109.340 114.554 -0.023 0.000 2.966 192 T HA 0.231 4.584 4.350 0.004 0.000 0.254 192 T C 1.385 176.069 174.700 -0.027 0.000 0.961 192 T CA 0.787 62.872 62.100 -0.025 0.000 0.915 192 T CB 0.602 69.454 68.868 -0.027 0.000 1.186 192 T HN 0.207 nan 8.240 nan 0.000 0.505 193 G N 1.252 110.036 108.800 -0.027 0.000 2.184 193 G HA2 -0.233 3.729 3.960 0.004 0.000 0.264 193 G HA3 -0.233 3.729 3.960 0.004 0.000 0.264 193 G C 0.083 174.963 174.900 -0.032 0.000 0.975 193 G CA 0.213 45.295 45.100 -0.030 0.000 0.642 193 G HN 0.825 nan 8.290 nan 0.000 0.536 194 V N 0.412 120.308 119.914 -0.030 0.000 2.567 194 V HA 0.838 4.960 4.120 0.004 0.000 0.289 194 V C 0.921 177.007 176.094 -0.013 0.000 1.049 194 V CA 0.804 63.087 62.300 -0.029 0.000 0.969 194 V CB 1.218 33.017 31.823 -0.040 0.000 0.995 194 V HN 1.549 nan 8.190 nan 0.000 0.471 195 G N 2.922 111.727 108.800 0.008 0.000 2.317 195 G HA2 0.427 4.390 3.960 0.004 0.000 0.293 195 G HA3 0.427 4.390 3.960 0.004 0.000 0.293 195 G C -2.225 172.743 174.900 0.113 0.000 1.287 195 G CA -0.501 44.625 45.100 0.043 0.000 0.850 195 G HN 0.584 nan 8.290 nan 0.000 0.515 196 Y N 0.073 120.341 120.300 -0.054 0.000 2.376 196 Y HA 0.501 5.053 4.550 0.004 0.000 0.321 196 Y C -2.429 173.420 175.900 -0.084 0.000 1.189 196 Y CA -1.126 56.939 58.100 -0.059 0.000 1.069 196 Y CB 2.677 41.113 38.460 -0.040 0.000 1.292 196 Y HN 0.509 nan 8.280 nan 0.000 0.430 197 P HA -0.000 nan 4.420 nan 0.000 0.261 197 P C 0.111 177.383 177.300 -0.048 0.000 1.183 197 P CA 0.394 63.423 63.100 -0.118 0.000 0.761 197 P CB 1.075 32.659 31.700 -0.194 0.000 0.785 198 Q N 3.693 123.375 119.800 -0.196 0.000 2.084 198 Q HA -0.172 4.171 4.340 0.004 0.000 0.202 198 Q C 1.543 177.357 176.000 -0.310 0.000 0.978 198 Q CA 1.698 57.345 55.803 -0.260 0.000 0.844 198 Q CB -0.938 27.541 28.738 -0.431 0.000 0.898 198 Q HN 0.398 nan 8.270 nan 0.000 0.426 199 L N -0.357 120.570 121.223 -0.493 0.000 2.017 199 L HA -0.123 4.220 4.340 0.004 0.000 0.208 199 L C 2.151 178.955 176.870 -0.109 0.000 1.073 199 L CA 2.034 56.688 54.840 -0.311 0.000 0.745 199 L CB -0.763 41.070 42.059 -0.377 0.000 0.894 199 L HN 0.147 nan 8.230 nan 0.000 0.432 200 S N -0.212 115.446 115.700 -0.069 0.000 2.370 200 S HA -0.202 4.270 4.470 0.004 0.000 0.226 200 S C 2.107 176.781 174.600 0.123 0.000 1.033 200 S CA 1.137 59.368 58.200 0.052 0.000 1.011 200 S CB -0.688 62.567 63.200 0.092 0.000 0.852 200 S HN 0.656 nan 8.310 nan 0.000 0.457 201 A N 1.188 124.095 122.820 0.145 0.000 1.883 201 A HA -0.082 4.240 4.320 0.004 0.000 0.217 201 A C 2.365 179.931 177.584 -0.030 0.000 1.186 201 A CA 1.711 53.744 52.037 -0.006 0.000 0.624 201 A CB -0.985 18.004 19.000 -0.018 0.000 0.822 201 A HN 0.348 nan 8.150 nan 0.000 0.444 202 V N -0.284 119.631 119.914 0.002 0.000 2.295 202 V HA -0.331 3.792 4.120 0.004 0.000 0.246 202 V C 2.652 178.767 176.094 0.036 0.000 1.049 202 V CA 2.350 64.668 62.300 0.029 0.000 1.024 202 V CB -0.704 31.172 31.823 0.088 0.000 0.648 202 V HN 0.587 nan 8.190 nan 0.000 0.447 203 M N -0.498 119.138 119.600 0.060 0.000 2.080 203 M HA -0.242 4.240 4.480 0.004 0.000 0.260 203 M C 2.293 178.615 176.300 0.037 0.000 1.068 203 M CA 2.233 57.581 55.300 0.081 0.000 1.109 203 M CB -0.471 32.189 32.600 0.099 0.000 1.342 203 M HN 0.394 nan 8.290 nan 0.000 0.405 204 E N -0.360 119.850 120.200 0.018 0.000 2.072 204 E HA -0.188 4.165 4.350 0.004 0.000 0.191 204 E C 1.932 178.502 176.600 -0.050 0.000 0.985 204 E CA 1.465 57.860 56.400 -0.007 0.000 0.801 204 E CB 0.091 29.783 29.700 -0.013 0.000 0.750 204 E HN 0.556 nan 8.360 nan 0.000 0.452 205 C N 0.369 119.625 119.300 -0.075 0.000 2.450 205 C HA 0.112 4.574 4.460 0.004 0.000 0.279 205 C C 2.769 177.663 174.990 -0.161 0.000 1.335 205 C CA 0.575 59.531 59.018 -0.105 0.000 1.749 205 C CB -0.815 26.866 27.740 -0.099 0.000 1.963 205 C HN 0.585 nan 8.230 nan 0.000 0.501 206 A N 1.362 124.074 122.820 -0.179 0.000 1.858 206 A HA -0.202 4.121 4.320 0.004 0.000 0.216 206 A C 1.750 179.042 177.584 -0.488 0.000 1.190 206 A CA 2.246 54.038 52.037 -0.407 0.000 0.617 206 A CB -0.733 18.160 19.000 -0.177 0.000 0.827 206 A HN 0.489 nan 8.150 nan 0.000 0.443 207 D N 0.147 120.457 120.400 -0.149 0.000 2.116 207 D HA -0.118 4.525 4.640 0.004 0.000 0.193 207 D C 2.202 178.470 176.300 -0.052 0.000 0.998 207 D CA 1.781 55.759 54.000 -0.036 0.000 0.836 207 D CB -0.501 40.307 40.800 0.013 0.000 0.951 207 D HN 0.438 nan 8.370 nan 0.000 0.449 208 A N 0.796 123.568 122.820 -0.079 0.000 1.877 208 A HA -0.020 4.302 4.320 0.004 0.000 0.216 208 A C 2.302 179.844 177.584 -0.070 0.000 1.186 208 A CA 2.369 54.370 52.037 -0.059 0.000 0.620 208 A CB -0.840 18.124 19.000 -0.061 0.000 0.822 208 A HN 0.244 nan 8.150 nan 0.000 0.443 209 A N -0.652 122.086 122.820 -0.136 0.000 1.877 209 A HA -0.179 4.144 4.320 0.004 0.000 0.216 209 A C 1.934 179.491 177.584 -0.046 0.000 1.186 209 A CA 1.675 53.641 52.037 -0.119 0.000 0.620 209 A CB -1.058 17.829 19.000 -0.188 0.000 0.822 209 A HN 0.758 nan 8.150 nan 0.000 0.443 210 H N -1.135 117.893 119.070 -0.070 0.000 2.423 210 H HA -0.027 4.531 4.556 0.004 0.000 0.297 210 H C 2.332 177.628 175.328 -0.053 0.000 1.075 210 H CA 0.197 56.192 56.048 -0.088 0.000 1.342 210 H CB -0.062 29.668 29.762 -0.054 0.000 1.395 210 H HN 0.550 nan 8.280 nan 0.000 0.530 211 G N 0.799 109.647 108.800 0.079 0.000 2.485 211 G HA2 -0.213 3.749 3.960 0.004 0.000 0.221 211 G HA3 -0.213 3.749 3.960 0.004 0.000 0.221 211 G C 1.245 176.161 174.900 0.025 0.000 1.115 211 G CA 0.714 45.839 45.100 0.041 0.000 0.751 211 G HN 0.300 nan 8.290 nan 0.000 0.567 212 L N -0.540 120.694 121.223 0.018 0.000 2.769 212 L HA 0.242 4.584 4.340 0.004 0.000 0.240 212 L C 0.586 177.466 176.870 0.017 0.000 1.163 212 L CA -0.285 54.564 54.840 0.015 0.000 0.962 212 L CB 0.265 42.329 42.059 0.009 0.000 1.258 212 L HN 0.010 nan 8.230 nan 0.000 0.513 213 K N 0.199 120.604 120.400 0.008 0.000 3.016 213 K HA -0.175 4.148 4.320 0.004 0.000 0.262 213 K C 0.580 177.152 176.600 -0.048 0.000 1.043 213 K CA 0.694 56.968 56.287 -0.021 0.000 0.761 213 K CB -1.948 30.562 32.500 0.018 0.000 1.230 213 K HN 0.529 nan 8.250 nan 0.000 0.485 214 G N -0.622 108.150 108.800 -0.048 0.000 2.531 214 G HA2 0.554 4.516 3.960 0.004 0.000 0.281 214 G HA3 0.554 4.516 3.960 0.004 0.000 0.281 214 G C -0.593 174.164 174.900 -0.238 0.000 1.382 214 G CA -0.431 44.663 45.100 -0.010 0.000 1.045 214 G HN 0.329 nan 8.290 nan 0.000 0.533 215 H N -2.028 117.113 119.070 0.117 0.000 2.980 215 H HA 0.566 5.124 4.556 0.004 0.000 0.367 215 H C -0.244 175.115 175.328 0.050 0.000 1.206 215 H CA -0.562 55.550 56.048 0.107 0.000 1.126 215 H CB 2.164 31.977 29.762 0.086 0.000 1.838 215 H HN 0.658 nan 8.280 nan 0.000 0.552 216 I N -0.824 119.865 120.570 0.197 0.000 2.934 216 I HA 0.640 4.813 4.170 0.004 0.000 0.306 216 I C -1.233 174.995 176.117 0.185 0.000 1.110 216 I CA -1.082 60.284 61.300 0.111 0.000 1.019 216 I CB 2.216 40.223 38.000 0.012 0.000 1.227 216 I HN 0.386 nan 8.210 nan 0.000 0.434 217 I N 2.775 123.388 120.570 0.072 0.000 2.378 217 I HA 0.269 4.441 4.170 0.004 0.000 0.291 217 I C 0.221 176.359 176.117 0.035 0.000 0.992 217 I CA -0.434 60.902 61.300 0.060 0.000 1.154 217 I CB 1.919 39.874 38.000 -0.075 0.000 1.315 217 I HN 0.633 nan 8.210 nan 0.000 0.448 218 S N 4.329 120.053 115.700 0.041 0.000 2.405 218 S HA 0.110 4.583 4.470 0.004 0.000 0.291 218 S C -0.495 174.127 174.600 0.035 0.000 1.137 218 S CA -0.411 57.815 58.200 0.043 0.000 1.061 218 S CB -0.171 63.064 63.200 0.058 0.000 1.001 218 S HN 0.533 nan 8.310 nan 0.000 0.507 219 D N 3.897 124.320 120.400 0.038 0.000 2.454 219 D HA 0.603 5.245 4.640 0.004 0.000 0.225 219 D C 0.191 176.528 176.300 0.061 0.000 1.081 219 D CA 0.663 54.684 54.000 0.034 0.000 0.864 219 D CB 0.452 41.259 40.800 0.012 0.000 1.040 219 D HN 0.876 nan 8.370 nan 0.000 0.517 220 G N 1.627 110.476 108.800 0.082 0.000 2.650 220 G HA2 0.437 4.400 3.960 0.004 0.000 0.686 220 G HA3 0.437 4.400 3.960 0.004 0.000 0.686 220 G C 0.653 175.655 174.900 0.170 0.000 1.205 220 G CA -0.027 45.136 45.100 0.105 0.000 0.781 220 G HN 1.354 nan 8.290 nan 0.000 0.648 221 G N -1.707 107.196 108.800 0.171 0.000 2.195 221 G HA2 -0.058 3.905 3.960 0.004 0.000 0.246 221 G HA3 -0.058 3.905 3.960 0.004 0.000 0.246 221 G C 0.926 176.001 174.900 0.292 0.000 0.984 221 G CA 0.837 46.081 45.100 0.241 0.000 0.633 221 G HN 1.962 nan 8.290 nan 0.000 0.525 222 C N 1.543 120.928 119.300 0.142 0.000 2.576 222 C HA 0.653 5.116 4.460 0.004 0.000 0.401 222 C C 1.759 176.750 174.990 0.002 0.000 1.314 222 C CA 0.585 59.578 59.018 -0.041 0.000 1.855 222 C CB 1.118 28.768 27.740 -0.149 0.000 2.537 222 C HN 0.433 nan 8.230 nan 0.000 0.578 223 S N 0.197 115.892 115.700 -0.009 0.000 2.559 223 S HA 0.184 4.656 4.470 0.004 0.000 0.226 223 S C 0.273 174.865 174.600 -0.013 0.000 1.030 223 S CA -0.046 58.159 58.200 0.009 0.000 0.956 223 S CB 0.123 63.343 63.200 0.032 0.000 0.900 223 S HN 0.971 nan 8.310 nan 0.000 0.510 224 C N -1.099 118.177 119.300 -0.040 0.000 3.311 224 C HA 0.545 5.007 4.460 0.004 0.000 0.325 224 C C -2.530 172.428 174.990 -0.053 0.000 1.352 224 C CA -1.639 57.359 59.018 -0.033 0.000 1.308 224 C CB 0.683 28.412 27.740 -0.018 0.000 1.619 224 C HN 0.002 nan 8.230 nan 0.000 0.469 225 P HA 0.030 nan 4.420 nan 0.000 0.216 225 P C 1.711 178.997 177.300 -0.023 0.000 1.150 225 P CA 2.734 65.824 63.100 -0.017 0.000 0.843 225 P CB -0.077 31.628 31.700 0.008 0.000 0.787 226 G N -0.251 108.535 108.800 -0.022 0.000 2.442 226 G HA2 -0.250 3.712 3.960 0.004 0.000 0.219 226 G HA3 -0.250 3.712 3.960 0.004 0.000 0.219 226 G C 1.223 176.071 174.900 -0.087 0.000 1.141 226 G CA 0.895 45.985 45.100 -0.017 0.000 0.763 226 G HN 0.189 nan 8.290 nan 0.000 0.554 227 D N 0.285 120.564 120.400 -0.200 0.000 2.117 227 D HA -0.084 4.559 4.640 0.004 0.000 0.198 227 D C 2.808 178.739 176.300 -0.617 0.000 0.982 227 D CA 0.769 54.442 54.000 -0.546 0.000 0.828 227 D CB -0.471 39.957 40.800 -0.621 0.000 0.967 227 D HN 0.210 nan 8.370 nan 0.000 0.464 228 V N 1.644 121.353 119.914 -0.342 0.000 2.332 228 V HA -0.251 3.872 4.120 0.004 0.000 0.248 228 V C 2.579 178.606 176.094 -0.112 0.000 1.055 228 V CA 1.847 63.985 62.300 -0.269 0.000 1.038 228 V CB -0.902 30.854 31.823 -0.112 0.000 0.651 228 V HN 0.180 nan 8.190 nan 0.000 0.450 229 A N -0.230 122.615 122.820 0.042 0.000 1.933 229 A HA -0.250 4.073 4.320 0.004 0.000 0.218 229 A C 2.301 179.998 177.584 0.187 0.000 1.175 229 A CA 2.048 54.199 52.037 0.190 0.000 0.628 229 A CB -0.437 18.647 19.000 0.141 0.000 0.814 229 A HN 0.569 nan 8.150 nan 0.000 0.444 230 K N -0.330 120.133 120.400 0.104 0.000 2.057 230 K HA -0.029 4.294 4.320 0.004 0.000 0.207 230 K C 2.328 179.129 176.600 0.335 0.000 1.049 230 K CA 1.071 57.528 56.287 0.284 0.000 0.931 230 K CB -0.323 32.317 32.500 0.234 0.000 0.714 230 K HN 0.439 nan 8.250 nan 0.000 0.440 231 A N 0.980 123.860 122.820 0.100 0.000 1.877 231 A HA -0.155 4.168 4.320 0.004 0.000 0.216 231 A C 1.927 179.602 177.584 0.152 0.000 1.186 231 A CA 1.349 53.475 52.037 0.149 0.000 0.620 231 A CB -0.689 18.258 19.000 -0.089 0.000 0.822 231 A HN 0.163 nan 8.150 nan 0.000 0.443 232 F N 0.438 120.477 119.950 0.149 0.000 2.134 232 F HA -0.014 4.516 4.527 0.004 0.000 0.299 232 F C 2.684 178.570 175.800 0.143 0.000 1.097 232 F CA 0.808 58.888 58.000 0.133 0.000 1.264 232 F CB -1.166 37.886 39.000 0.086 0.000 1.001 232 F HN 0.265 nan 8.300 nan 0.000 0.479 233 G N -0.564 108.443 108.800 0.346 0.000 2.469 233 G HA2 -0.218 3.745 3.960 0.004 0.000 0.220 233 G HA3 -0.218 3.745 3.960 0.004 0.000 0.220 233 G C 1.772 176.814 174.900 0.238 0.000 1.136 233 G CA 0.851 46.069 45.100 0.197 0.000 0.759 233 G HN 0.468 nan 8.290 nan 0.000 0.562 234 A N -0.693 122.384 122.820 0.429 0.000 2.208 234 A HA 0.472 4.794 4.320 0.004 0.000 0.209 234 A C 1.929 179.683 177.584 0.283 0.000 1.161 234 A CA 1.379 53.672 52.037 0.427 0.000 0.782 234 A CB -0.269 18.968 19.000 0.395 0.000 0.816 234 A HN 1.614 nan 8.150 nan 0.000 0.477 235 G N -2.406 106.563 108.800 0.282 0.000 2.175 235 G HA2 0.191 4.154 3.960 0.004 0.000 0.182 235 G HA3 0.191 4.154 3.960 0.004 0.000 0.182 235 G C 0.345 175.447 174.900 0.336 0.000 1.003 235 G CA 0.004 45.290 45.100 0.310 0.000 0.666 235 G HN 1.453 nan 8.290 nan 0.000 0.506 236 A N 0.436 123.425 122.820 0.281 0.000 2.511 236 A HA 0.513 4.836 4.320 0.004 0.000 0.242 236 A C 1.219 179.038 177.584 0.392 0.000 1.069 236 A CA 0.933 53.119 52.037 0.248 0.000 0.763 236 A CB 0.287 19.355 19.000 0.113 0.000 1.001 236 A HN 0.242 nan 8.150 nan 0.000 0.498 237 D N 1.098 121.708 120.400 0.350 0.000 2.162 237 D HA 0.076 4.718 4.640 0.004 0.000 0.205 237 D C -0.108 176.304 176.300 0.187 0.000 0.964 237 D CA 1.460 55.622 54.000 0.271 0.000 0.847 237 D CB 0.083 40.912 40.800 0.049 0.000 0.988 237 D HN 0.578 nan 8.370 nan 0.000 0.480 238 F N -0.238 119.857 119.950 0.241 0.000 2.611 238 F HA 0.446 4.975 4.527 0.004 0.000 0.324 238 F C -0.127 175.639 175.800 -0.056 0.000 1.061 238 F CA -1.188 56.923 58.000 0.184 0.000 0.954 238 F CB 2.022 41.009 39.000 -0.021 0.000 1.301 238 F HN -0.434 nan 8.300 nan 0.000 0.482 239 V N 2.393 122.334 119.914 0.044 0.000 2.588 239 V HA 0.420 4.542 4.120 0.004 0.000 0.304 239 V C -0.613 175.478 176.094 -0.005 0.000 1.042 239 V CA -0.759 61.460 62.300 -0.136 0.000 0.877 239 V CB 1.915 33.455 31.823 -0.472 0.000 0.996 239 V HN 0.776 nan 8.190 nan 0.000 0.425 240 M N 5.920 125.515 119.600 -0.008 0.000 2.268 240 M HA 0.667 5.149 4.480 0.004 0.000 0.344 240 M C -1.879 174.433 176.300 0.020 0.000 1.106 240 M CA -0.444 54.862 55.300 0.011 0.000 1.010 240 M CB 1.208 33.805 32.600 -0.005 0.000 1.649 240 M HN 0.562 nan 8.290 nan 0.000 0.443 241 L N 4.766 126.007 121.223 0.031 0.000 2.333 241 L HA 0.597 4.940 4.340 0.004 0.000 0.280 241 L C 0.520 177.417 176.870 0.045 0.000 1.004 241 L CA -0.534 54.323 54.840 0.027 0.000 0.820 241 L CB 1.759 43.823 42.059 0.007 0.000 1.247 241 L HN 0.995 nan 8.230 nan 0.000 0.416 242 G N 1.356 110.199 108.800 0.072 0.000 2.687 242 G HA2 0.095 4.058 3.960 0.004 0.000 0.222 242 G HA3 0.095 4.058 3.960 0.004 0.000 0.222 242 G C 1.224 176.076 174.900 -0.079 0.000 1.445 242 G CA 0.711 45.880 45.100 0.115 0.000 0.836 242 G HN 0.734 nan 8.290 nan 0.000 0.598 243 G N 0.926 109.714 108.800 -0.020 0.000 2.442 243 G HA2 -0.214 3.749 3.960 0.004 0.000 0.219 243 G HA3 -0.214 3.749 3.960 0.004 0.000 0.219 243 G C 1.870 176.617 174.900 -0.254 0.000 1.141 243 G CA 1.073 45.987 45.100 -0.310 0.000 0.763 243 G HN 0.364 nan 8.290 nan 0.000 0.554 244 M N -0.297 119.244 119.600 -0.098 0.000 2.358 244 M HA 0.111 4.593 4.480 0.004 0.000 0.264 244 M C 1.982 178.281 176.300 -0.003 0.000 1.064 244 M CA 0.991 56.261 55.300 -0.050 0.000 1.093 244 M CB -0.081 32.505 32.600 -0.024 0.000 1.401 244 M HN 0.168 nan 8.290 nan 0.000 0.440 245 L N -1.150 120.043 121.223 -0.050 0.000 2.616 245 L HA 0.309 4.652 4.340 0.004 0.000 0.229 245 L C 1.150 178.042 176.870 0.036 0.000 1.110 245 L CA -0.731 54.129 54.840 0.034 0.000 0.884 245 L CB -0.301 41.744 42.059 -0.025 0.000 1.115 245 L HN 0.062 nan 8.230 nan 0.000 0.481 246 A N 0.203 122.837 122.820 -0.310 0.000 2.448 246 A HA 0.411 4.733 4.320 0.004 0.000 0.239 246 A C 1.462 178.855 177.584 -0.318 0.000 1.080 246 A CA 0.696 52.443 52.037 -0.483 0.000 0.779 246 A CB -0.231 17.932 19.000 -1.396 0.000 1.026 246 A HN 0.532 nan 8.150 nan 0.000 0.499 247 G N -0.065 108.613 108.800 -0.204 0.000 2.148 247 G HA2 -0.213 3.749 3.960 0.004 0.000 0.254 247 G HA3 -0.213 3.749 3.960 0.004 0.000 0.254 247 G C 0.064 174.751 174.900 -0.355 0.000 0.981 247 G CA 0.945 45.930 45.100 -0.193 0.000 0.670 247 G HN 1.188 nan 8.290 nan 0.000 0.528 248 H N -0.418 118.597 119.070 -0.092 0.000 2.517 248 H HA 0.627 5.187 4.556 0.005 0.000 0.346 248 H C 1.805 177.182 175.328 0.081 0.000 1.222 248 H CA 0.144 56.102 56.048 -0.150 0.000 1.314 248 H CB 1.130 30.824 29.762 -0.113 0.000 1.609 248 H HN 0.060 nan 8.280 nan 0.000 0.571 249 S N 0.494 116.349 115.700 0.257 0.000 2.372 249 S HA -0.224 4.248 4.470 0.004 0.000 0.227 249 S C 1.410 176.148 174.600 0.229 0.000 1.044 249 S CA 1.956 60.363 58.200 0.344 0.000 1.050 249 S CB -0.217 63.148 63.200 0.275 0.000 0.901 249 S HN 0.623 nan 8.310 nan 0.000 0.447 250 E N 1.233 121.539 120.200 0.177 0.000 2.482 250 E HA 0.164 4.516 4.350 0.004 0.000 0.196 250 E C 0.379 177.058 176.600 0.132 0.000 1.047 250 E CA 0.008 56.487 56.400 0.133 0.000 0.869 250 E CB 0.048 29.799 29.700 0.085 0.000 0.836 250 E HN 0.233 nan 8.360 nan 0.000 0.520 251 S N 0.378 116.169 115.700 0.152 0.000 2.580 251 S HA 0.470 4.943 4.470 0.004 0.000 0.274 251 S C 0.722 175.394 174.600 0.119 0.000 1.329 251 S CA -0.375 57.896 58.200 0.119 0.000 1.036 251 S CB 1.291 64.552 63.200 0.103 0.000 0.919 251 S HN 0.325 nan 8.310 nan 0.000 0.515 252 G N 0.342 109.196 108.800 0.089 0.000 2.489 252 G HA2 0.539 4.502 3.960 0.004 0.000 0.271 252 G HA3 0.539 4.502 3.960 0.004 0.000 0.271 252 G C 0.374 175.331 174.900 0.096 0.000 1.427 252 G CA -0.094 45.054 45.100 0.080 0.000 1.057 252 G HN 1.399 nan 8.290 nan 0.000 0.532 253 G N -1.533 107.333 108.800 0.110 0.000 2.999 253 G HA2 -0.055 3.907 3.960 0.004 0.000 0.686 253 G HA3 -0.055 3.907 3.960 0.004 0.000 0.686 253 G C -0.248 174.733 174.900 0.136 0.000 1.057 253 G CA 0.171 45.370 45.100 0.165 0.000 0.784 253 G HN 0.754 nan 8.290 nan 0.000 0.575 254 E N 0.610 120.884 120.200 0.124 0.000 2.384 254 E HA 0.249 4.601 4.350 0.004 0.000 0.266 254 E C 0.896 177.546 176.600 0.084 0.000 1.012 254 E CA -0.714 55.735 56.400 0.082 0.000 0.901 254 E CB 0.502 30.234 29.700 0.053 0.000 0.967 254 E HN 0.482 nan 8.360 nan 0.000 0.435 255 L N 6.686 127.937 121.223 0.047 0.000 2.361 255 L HA 0.245 4.588 4.340 0.004 0.000 0.278 255 L C -0.779 176.103 176.870 0.020 0.000 1.113 255 L CA 0.318 55.162 54.840 0.007 0.000 0.849 255 L CB 0.066 42.069 42.059 -0.093 0.000 1.155 255 L HN 0.592 nan 8.230 nan 0.000 0.452 256 I N 5.388 126.000 120.570 0.070 0.000 2.382 256 I HA 0.265 4.437 4.170 0.004 0.000 0.286 256 I C 0.072 176.268 176.117 0.132 0.000 1.002 256 I CA -0.433 60.920 61.300 0.089 0.000 1.135 256 I CB 1.849 39.910 38.000 0.103 0.000 1.288 256 I HN 0.483 nan 8.210 nan 0.000 0.448 257 E N 8.229 128.471 120.200 0.069 0.000 2.081 257 E HA 0.389 4.741 4.350 0.004 0.000 0.276 257 E C -0.985 175.670 176.600 0.091 0.000 0.950 257 E CA -0.493 55.948 56.400 0.068 0.000 0.776 257 E CB 1.130 30.831 29.700 0.001 0.000 1.094 257 E HN 0.617 nan 8.360 nan 0.000 0.402 258 R N 2.416 123.013 120.500 0.161 0.000 2.668 258 R HA 0.339 4.682 4.340 0.004 0.000 0.272 258 R C -0.719 175.673 176.300 0.153 0.000 1.019 258 R CA -0.597 55.577 56.100 0.123 0.000 0.894 258 R CB 0.918 31.265 30.300 0.080 0.000 1.228 258 R HN 0.134 nan 8.270 nan 0.000 0.460 259 D N 1.378 121.832 120.400 0.089 0.000 2.751 259 D HA -0.201 4.441 4.640 0.004 0.000 0.233 259 D C 0.890 177.235 176.300 0.075 0.000 1.149 259 D CA 2.075 56.123 54.000 0.080 0.000 0.682 259 D CB -1.125 39.731 40.800 0.094 0.000 1.068 259 D HN 1.153 nan 8.370 nan 0.000 0.429 260 G N -0.732 108.101 108.800 0.055 0.000 2.184 260 G HA2 -0.369 3.593 3.960 0.004 0.000 0.264 260 G HA3 -0.369 3.593 3.960 0.004 0.000 0.264 260 G C 0.315 175.224 174.900 0.015 0.000 0.975 260 G CA 1.052 46.170 45.100 0.030 0.000 0.642 260 G HN 0.525 nan 8.290 nan 0.000 0.536 261 K N -0.268 120.151 120.400 0.032 0.000 2.340 261 K HA 0.632 4.955 4.320 0.004 0.000 0.244 261 K C -0.272 176.251 176.600 -0.129 0.000 0.973 261 K CA -0.928 55.312 56.287 -0.078 0.000 0.828 261 K CB 1.701 34.118 32.500 -0.138 0.000 1.226 261 K HN 0.077 nan 8.250 nan 0.000 0.437 262 K N 1.770 121.998 120.400 -0.286 0.000 2.182 262 K HA 0.410 4.732 4.320 0.004 0.000 0.262 262 K C -1.188 175.172 176.600 -0.401 0.000 0.957 262 K CA -0.646 55.507 56.287 -0.224 0.000 0.842 262 K CB 1.099 33.493 32.500 -0.177 0.000 1.099 262 K HN 0.416 nan 8.250 nan 0.000 0.438 263 Y N 0.308 120.639 120.300 0.051 0.000 2.609 263 Y HA 0.425 4.975 4.550 0.001 0.000 0.342 263 Y C -0.197 175.760 175.900 0.095 0.000 1.058 263 Y CA -1.147 57.007 58.100 0.089 0.000 1.055 263 Y CB 1.840 40.337 38.460 0.061 0.000 1.292 263 Y HN 0.158 nan 8.280 nan 0.000 0.476 264 K N 1.945 122.531 120.400 0.309 0.000 2.427 264 K HA 0.462 4.784 4.320 0.004 0.000 0.252 264 K C -1.143 175.595 176.600 0.230 0.000 0.931 264 K CA -0.743 55.684 56.287 0.234 0.000 0.793 264 K CB 2.637 35.271 32.500 0.223 0.000 1.211 264 K HN 0.594 nan 8.250 nan 0.000 0.426 265 L N 2.389 123.740 121.223 0.214 0.000 2.483 265 L HA 0.289 4.631 4.340 0.004 0.000 0.276 265 L C -0.043 177.028 176.870 0.335 0.000 1.213 265 L CA 0.192 55.188 54.840 0.259 0.000 0.843 265 L CB 0.090 42.306 42.059 0.263 0.000 1.107 265 L HN 0.561 nan 8.230 nan 0.000 0.487 266 F N 3.771 123.803 119.950 0.137 0.000 2.623 266 F HA 0.475 5.004 4.527 0.003 0.000 0.323 266 F C -1.321 174.522 175.800 0.071 0.000 1.158 266 F CA -0.774 57.214 58.000 -0.021 0.000 1.030 266 F CB 1.275 40.267 39.000 -0.014 0.000 1.280 266 F HN 0.377 nan 8.300 nan 0.000 0.474 267 Y N 3.054 123.044 120.300 -0.517 0.000 2.581 267 Y HA 0.775 5.328 4.550 0.003 0.000 0.337 267 Y C -0.197 175.432 175.900 -0.453 0.000 1.108 267 Y CA -1.656 56.190 58.100 -0.424 0.000 1.033 267 Y CB 0.661 39.007 38.460 -0.189 0.000 1.318 267 Y HN 0.767 nan 8.280 nan 0.000 0.459 268 G N 2.169 110.876 108.800 -0.155 0.000 2.491 268 G HA2 0.262 4.225 3.960 0.004 0.000 0.238 268 G HA3 0.262 4.225 3.960 0.004 0.000 0.238 268 G C 0.373 175.291 174.900 0.030 0.000 1.277 268 G CA -0.717 44.312 45.100 -0.119 0.000 0.851 268 G HN 0.714 nan 8.290 nan 0.000 0.573 269 M N 1.695 121.301 119.600 0.012 0.000 2.557 269 M HA -0.005 4.478 4.480 0.004 0.000 0.259 269 M C 2.206 178.556 176.300 0.083 0.000 1.086 269 M CA 0.806 56.157 55.300 0.086 0.000 1.096 269 M CB -0.473 32.167 32.600 0.067 0.000 1.424 269 M HN 0.640 nan 8.290 nan 0.000 0.488 270 S N -1.178 114.547 115.700 0.040 0.000 2.568 270 S HA 0.139 4.611 4.470 0.004 0.000 0.232 270 S C 0.678 175.286 174.600 0.013 0.000 0.975 270 S CA -0.381 57.835 58.200 0.027 0.000 0.949 270 S CB -0.345 62.858 63.200 0.006 0.000 0.829 270 S HN 0.395 nan 8.310 nan 0.000 0.479 271 S N 1.353 117.066 115.700 0.022 0.000 2.573 271 S HA 0.191 4.663 4.470 0.004 0.000 0.277 271 S C 1.020 175.596 174.600 -0.040 0.000 1.346 271 S CA -0.462 57.732 58.200 -0.009 0.000 1.034 271 S CB 0.444 63.648 63.200 0.006 0.000 0.879 271 S HN 0.467 nan 8.310 nan 0.000 0.528 272 E N 1.130 121.292 120.200 -0.064 0.000 2.097 272 E HA -0.270 4.082 4.350 0.004 0.000 0.196 272 E C 1.840 178.353 176.600 -0.145 0.000 1.000 272 E CA 1.573 57.922 56.400 -0.085 0.000 0.804 272 E CB -0.305 29.347 29.700 -0.079 0.000 0.740 272 E HN 0.856 nan 8.360 nan 0.000 0.454 273 M N 1.055 120.529 119.600 -0.211 0.000 2.073 273 M HA -0.226 4.257 4.480 0.004 0.000 0.258 273 M C 2.328 178.372 176.300 -0.427 0.000 1.070 273 M CA 2.185 57.259 55.300 -0.377 0.000 1.103 273 M CB -0.111 32.140 32.600 -0.582 0.000 1.321 273 M HN 0.121 nan 8.290 nan 0.000 0.405 274 A N 0.151 122.792 122.820 -0.297 0.000 1.898 274 A HA -0.151 4.172 4.320 0.004 0.000 0.216 274 A C 2.066 179.618 177.584 -0.054 0.000 1.181 274 A CA 1.867 53.838 52.037 -0.109 0.000 0.620 274 A CB -0.669 18.449 19.000 0.198 0.000 0.819 274 A HN 0.666 nan 8.150 nan 0.000 0.442 275 M N -0.651 118.928 119.600 -0.036 0.000 2.132 275 M HA -0.120 4.363 4.480 0.004 0.000 0.263 275 M C 2.306 178.573 176.300 -0.054 0.000 1.065 275 M CA 1.810 57.110 55.300 0.000 0.000 1.122 275 M CB -0.289 32.307 32.600 -0.006 0.000 1.365 275 M HN 0.455 nan 8.290 nan 0.000 0.411 276 K N 1.153 121.481 120.400 -0.122 0.000 2.097 276 K HA -0.197 4.125 4.320 0.004 0.000 0.205 276 K C 1.919 178.392 176.600 -0.211 0.000 1.050 276 K CA 1.475 57.677 56.287 -0.142 0.000 0.938 276 K CB -0.117 32.291 32.500 -0.153 0.000 0.718 276 K HN 0.203 nan 8.250 nan 0.000 0.442 277 K N -0.702 119.481 120.400 -0.361 0.000 2.097 277 K HA -0.119 4.203 4.320 0.004 0.000 0.206 277 K C 0.229 176.464 176.600 -0.608 0.000 1.049 277 K CA 1.214 57.141 56.287 -0.600 0.000 0.933 277 K CB 0.015 31.926 32.500 -0.982 0.000 0.717 277 K HN 0.100 nan 8.250 nan 0.000 0.442 288 S N 0.768 116.456 115.700 -0.020 0.000 2.554 288 S HA 0.531 5.004 4.470 0.004 0.000 0.278 288 S C 0.450 175.038 174.600 -0.020 0.000 1.242 288 S CA -0.098 58.091 58.200 -0.020 0.000 1.051 288 S CB 0.877 64.062 63.200 -0.025 0.000 0.986 288 S HN 0.620 nan 8.310 nan 0.000 0.502 289 E N 2.054 122.243 120.200 -0.018 0.000 2.734 289 E HA 0.287 4.640 4.350 0.004 0.000 0.211 289 E C 0.135 176.722 176.600 -0.021 0.000 0.991 289 E CA -0.356 56.033 56.400 -0.019 0.000 1.065 289 E CB 0.892 30.581 29.700 -0.018 0.000 1.047 289 E HN 0.705 nan 8.360 nan 0.000 0.470 290 G N 1.181 109.967 108.800 -0.023 0.000 2.660 290 G HA2 0.506 4.469 3.960 0.004 0.000 0.294 290 G HA3 0.506 4.469 3.960 0.004 0.000 0.294 290 G C -1.088 173.793 174.900 -0.033 0.000 1.369 290 G CA -0.707 44.374 45.100 -0.032 0.000 0.912 290 G HN 0.039 nan 8.290 nan 0.000 0.479 291 K N -1.198 119.175 120.400 -0.045 0.000 2.349 291 K HA 0.850 5.173 4.320 0.004 0.000 0.243 291 K C -0.989 175.591 176.600 -0.034 0.000 1.058 291 K CA -0.803 55.462 56.287 -0.037 0.000 0.871 291 K CB 1.998 34.480 32.500 -0.030 0.000 1.337 291 K HN 0.327 nan 8.250 nan 0.000 0.469 292 T N 1.049 115.593 114.554 -0.017 0.000 2.823 292 T HA 0.504 4.856 4.350 0.004 0.000 0.279 292 T C -0.670 174.045 174.700 0.025 0.000 0.998 292 T CA -0.716 61.395 62.100 0.018 0.000 0.994 292 T CB 1.349 70.214 68.868 -0.006 0.000 0.960 292 T HN 0.540 nan 8.240 nan 0.000 0.448 293 V N 0.495 120.451 119.914 0.070 0.000 3.126 293 V HA 0.743 4.865 4.120 0.004 0.000 0.314 293 V C -0.913 175.259 176.094 0.130 0.000 1.138 293 V CA -1.166 61.189 62.300 0.093 0.000 1.034 293 V CB 2.193 34.098 31.823 0.136 0.000 1.075 293 V HN 0.822 nan 8.190 nan 0.000 0.442 294 E N 0.770 121.027 120.200 0.096 0.000 2.165 294 E HA 0.619 4.971 4.350 0.004 0.000 0.266 294 E C -1.471 175.268 176.600 0.233 0.000 0.889 294 E CA -0.671 55.805 56.400 0.127 0.000 0.756 294 E CB 2.357 32.018 29.700 -0.064 0.000 1.131 294 E HN 0.603 nan 8.360 nan 0.000 0.411 295 V N 5.274 125.350 119.914 0.270 0.000 2.394 295 V HA 0.245 4.367 4.120 0.004 0.000 0.282 295 V C -2.203 174.029 176.094 0.230 0.000 1.031 295 V CA -2.243 60.179 62.300 0.204 0.000 0.881 295 V CB 1.248 33.123 31.823 0.088 0.000 0.982 295 V HN 0.570 nan 8.190 nan 0.000 0.451 296 P HA -0.022 nan 4.420 nan 0.000 0.264 296 P C -0.423 176.855 177.300 -0.036 0.000 1.183 296 P CA -0.050 63.014 63.100 -0.060 0.000 0.763 296 P CB 0.175 31.821 31.700 -0.091 0.000 0.807 297 F N 4.024 123.862 119.950 -0.187 0.000 2.578 297 F HA 0.018 4.547 4.527 0.003 0.000 0.376 297 F C 1.216 176.929 175.800 -0.145 0.000 1.085 297 F CA 0.520 58.437 58.000 -0.139 0.000 1.260 297 F CB 0.498 39.432 39.000 -0.110 0.000 1.095 297 F HN 0.281 nan 8.300 nan 0.000 0.573 298 K N 4.149 123.980 120.400 -0.948 0.000 2.355 298 K HA 0.371 4.694 4.320 0.004 0.000 0.198 298 K C 0.952 177.161 176.600 -0.652 0.000 1.039 298 K CA 0.311 56.181 56.287 -0.696 0.000 1.075 298 K CB 0.286 32.320 32.500 -0.776 0.000 0.870 298 K HN 0.988 nan 8.250 nan 0.000 0.540 299 G N 1.988 110.038 108.800 -1.249 0.000 2.499 299 G HA2 -0.218 3.744 3.960 0.004 0.000 0.232 299 G HA3 -0.218 3.744 3.960 0.004 0.000 0.232 299 G C -1.270 173.561 174.900 -0.115 0.000 1.251 299 G CA -0.483 44.288 45.100 -0.548 0.000 0.917 299 G HN 0.184 nan 8.290 nan 0.000 0.580 300 D N 0.149 120.611 120.400 0.103 0.000 2.304 300 D HA 0.360 5.003 4.640 0.004 0.000 0.250 300 D C 1.389 177.688 176.300 -0.001 0.000 1.107 300 D CA 0.146 54.192 54.000 0.077 0.000 0.885 300 D CB 1.754 42.572 40.800 0.029 0.000 1.192 300 D HN 0.496 nan 8.370 nan 0.000 0.436 301 V N 2.575 122.383 119.914 -0.177 0.000 2.759 301 V HA -0.216 3.907 4.120 0.004 0.000 0.256 301 V C 2.081 177.957 176.094 -0.362 0.000 1.080 301 V CA 2.071 64.045 62.300 -0.544 0.000 1.101 301 V CB -0.446 31.034 31.823 -0.573 0.000 0.698 301 V HN 0.612 nan 8.190 nan 0.000 0.477 302 E N -1.200 118.842 120.200 -0.263 0.000 2.118 302 E HA -0.304 4.049 4.350 0.004 0.000 0.195 302 E C 1.948 178.368 176.600 -0.299 0.000 0.992 302 E CA 2.088 58.342 56.400 -0.243 0.000 0.804 302 E CB -0.507 29.137 29.700 -0.094 0.000 0.741 302 E HN 0.742 nan 8.360 nan 0.000 0.458 303 H N 0.349 119.373 119.070 -0.078 0.000 2.395 303 H HA 0.003 4.562 4.556 0.004 0.000 0.299 303 H C 2.084 177.353 175.328 -0.099 0.000 1.070 303 H CA 1.789 57.801 56.048 -0.059 0.000 1.356 303 H CB -0.392 29.357 29.762 -0.023 0.000 1.401 303 H HN 0.278 nan 8.280 nan 0.000 0.524 304 T N 2.131 116.674 114.554 -0.018 0.000 2.708 304 T HA -0.082 4.270 4.350 0.004 0.000 0.266 304 T C 2.196 176.799 174.700 -0.161 0.000 1.037 304 T CA 0.820 62.881 62.100 -0.064 0.000 1.146 304 T CB -0.115 68.713 68.868 -0.067 0.000 0.865 304 T HN 0.106 nan 8.240 nan 0.000 0.435 305 I N 1.523 121.910 120.570 -0.305 0.000 2.208 305 I HA -0.128 4.044 4.170 0.004 0.000 0.245 305 I C 2.482 178.359 176.117 -0.399 0.000 1.097 305 I CA 1.424 62.464 61.300 -0.434 0.000 1.363 305 I CB -1.079 36.434 38.000 -0.811 0.000 1.051 305 I HN 0.246 nan 8.210 nan 0.000 0.413 306 R N 0.324 120.615 120.500 -0.347 0.000 2.081 306 R HA -0.208 4.135 4.340 0.004 0.000 0.235 306 R C 2.003 178.262 176.300 -0.069 0.000 1.131 306 R CA 1.741 57.746 56.100 -0.158 0.000 0.960 306 R CB -0.400 29.884 30.300 -0.026 0.000 0.856 306 R HN 0.342 nan 8.270 nan 0.000 0.436 307 D N 0.644 121.013 120.400 -0.052 0.000 2.117 307 D HA -0.130 4.513 4.640 0.004 0.000 0.197 307 D C 1.757 178.043 176.300 -0.023 0.000 0.987 307 D CA 1.172 55.160 54.000 -0.020 0.000 0.829 307 D CB 0.023 40.818 40.800 -0.009 0.000 0.961 307 D HN 0.127 nan 8.370 nan 0.000 0.460 308 I N -0.041 120.501 120.570 -0.047 0.000 2.179 308 I HA -0.242 3.930 4.170 0.004 0.000 0.242 308 I C 2.370 178.486 176.117 -0.002 0.000 1.088 308 I CA 0.738 62.023 61.300 -0.024 0.000 1.357 308 I CB -0.240 37.738 38.000 -0.037 0.000 1.051 308 I HN 0.104 nan 8.210 nan 0.000 0.409 309 L N 0.308 121.515 121.223 -0.027 0.000 2.056 309 L HA -0.103 4.239 4.340 0.004 0.000 0.207 309 L C 2.733 179.610 176.870 0.012 0.000 1.078 309 L CA 1.475 56.315 54.840 -0.000 0.000 0.749 309 L CB -1.336 40.717 42.059 -0.009 0.000 0.901 309 L HN 0.326 nan 8.230 nan 0.000 0.433 310 G N 0.112 108.916 108.800 0.006 0.000 2.440 310 G HA2 -0.218 3.745 3.960 0.004 0.000 0.218 310 G HA3 -0.218 3.745 3.960 0.004 0.000 0.218 310 G C 1.589 176.505 174.900 0.027 0.000 1.154 310 G CA 0.843 45.953 45.100 0.015 0.000 0.767 310 G HN 0.479 nan 8.290 nan 0.000 0.552 311 G N 1.103 109.923 108.800 0.033 0.000 2.459 311 G HA2 -0.194 3.769 3.960 0.004 0.000 0.217 311 G HA3 -0.194 3.769 3.960 0.004 0.000 0.217 311 G C 1.793 176.734 174.900 0.070 0.000 1.183 311 G CA 0.927 46.058 45.100 0.053 0.000 0.776 311 G HN 0.440 nan 8.290 nan 0.000 0.552 312 I N 0.201 120.811 120.570 0.066 0.000 2.286 312 I HA -0.146 4.027 4.170 0.004 0.000 0.248 312 I C 3.020 179.163 176.117 0.044 0.000 1.115 312 I CA 0.839 62.184 61.300 0.077 0.000 1.392 312 I CB -0.191 37.866 38.000 0.095 0.000 1.065 312 I HN 0.077 nan 8.210 nan 0.000 0.418 313 R N 0.276 120.790 120.500 0.023 0.000 2.105 313 R HA -0.131 4.211 4.340 0.004 0.000 0.239 313 R C 2.466 178.767 176.300 0.002 0.000 1.135 313 R CA 1.730 57.831 56.100 0.001 0.000 0.967 313 R CB -0.420 29.876 30.300 -0.006 0.000 0.861 313 R HN 0.310 nan 8.270 nan 0.000 0.442 314 S N -0.048 115.666 115.700 0.024 0.000 2.383 314 S HA -0.087 4.385 4.470 0.004 0.000 0.227 314 S C 1.899 176.584 174.600 0.141 0.000 1.026 314 S CA 1.538 59.748 58.200 0.018 0.000 0.981 314 S CB -0.143 63.092 63.200 0.059 0.000 0.818 314 S HN 0.386 nan 8.310 nan 0.000 0.472 315 T N 1.726 116.387 114.554 0.177 0.000 2.652 315 T HA -0.163 4.189 4.350 0.004 0.000 0.267 315 T C 2.069 176.854 174.700 0.141 0.000 1.039 315 T CA 1.538 63.760 62.100 0.202 0.000 1.153 315 T CB -0.786 68.162 68.868 0.134 0.000 0.863 315 T HN 0.455 nan 8.240 nan 0.000 0.428 316 C N 1.635 120.974 119.300 0.065 0.000 2.398 316 C HA -0.124 4.339 4.460 0.004 0.000 0.276 316 C C 3.105 178.105 174.990 0.015 0.000 1.222 316 C CA 1.313 60.344 59.018 0.022 0.000 1.746 316 C CB -1.580 26.152 27.740 -0.014 0.000 2.039 316 C HN 0.620 nan 8.230 nan 0.000 0.470 317 T N -0.136 114.409 114.554 -0.015 0.000 2.684 317 T HA -0.206 4.147 4.350 0.004 0.000 0.267 317 T C 1.502 176.175 174.700 -0.045 0.000 1.036 317 T CA 1.869 63.926 62.100 -0.072 0.000 1.148 317 T CB -0.498 68.271 68.868 -0.165 0.000 0.863 317 T HN 0.538 nan 8.240 nan 0.000 0.436 318 Y N 1.021 121.319 120.300 -0.004 0.000 2.274 318 Y HA -0.075 4.478 4.550 0.004 0.000 0.290 318 Y C 2.497 178.394 175.900 -0.007 0.000 1.145 318 Y CA 0.735 58.834 58.100 -0.002 0.000 1.203 318 Y CB -0.414 38.049 38.460 0.005 0.000 0.984 318 Y HN 0.215 nan 8.280 nan 0.000 0.533 319 V N -3.878 116.122 119.914 0.142 0.000 3.621 319 V HA 0.536 4.659 4.120 0.004 0.000 0.285 319 V C 1.297 177.410 176.094 0.032 0.000 1.346 319 V CA 0.542 62.883 62.300 0.068 0.000 1.104 319 V CB -0.004 31.839 31.823 0.034 0.000 0.913 319 V HN 0.393 nan 8.190 nan 0.000 0.432 320 G N 0.201 109.016 108.800 0.024 0.000 2.142 320 G HA2 0.042 4.004 3.960 0.004 0.000 0.225 320 G HA3 0.042 4.004 3.960 0.004 0.000 0.225 320 G C 0.153 175.049 174.900 -0.008 0.000 1.015 320 G CA 0.117 45.219 45.100 0.003 0.000 0.716 320 G HN 1.727 nan 8.290 nan 0.000 0.508 321 A N -0.280 122.534 122.820 -0.010 0.000 2.260 321 A HA 0.900 5.222 4.320 0.004 0.000 0.308 321 A C 1.215 178.780 177.584 -0.031 0.000 1.254 321 A CA 0.743 52.767 52.037 -0.021 0.000 0.874 321 A CB 1.144 20.131 19.000 -0.022 0.000 1.153 321 A HN 1.688 nan 8.150 nan 0.000 0.527 322 A N 3.064 125.863 122.820 -0.035 0.000 2.021 322 A HA 0.218 4.540 4.320 0.004 0.000 0.216 322 A C 0.925 178.479 177.584 -0.050 0.000 1.163 322 A CA 0.958 52.972 52.037 -0.039 0.000 0.676 322 A CB 0.029 19.008 19.000 -0.035 0.000 0.818 322 A HN 0.726 nan 8.150 nan 0.000 0.453 323 K N -1.620 118.745 120.400 -0.058 0.000 2.482 323 K HA 0.465 4.788 4.320 0.004 0.000 0.257 323 K C 0.046 176.588 176.600 -0.096 0.000 0.969 323 K CA -0.857 55.382 56.287 -0.079 0.000 0.842 323 K CB 1.635 34.085 32.500 -0.084 0.000 1.359 323 K HN -0.045 nan 8.250 nan 0.000 0.441 324 L N 2.510 123.650 121.223 -0.137 0.000 2.081 324 L HA -0.172 4.171 4.340 0.004 0.000 0.212 324 L C 2.210 178.986 176.870 -0.157 0.000 1.080 324 L CA 1.972 56.695 54.840 -0.195 0.000 0.754 324 L CB -0.414 41.456 42.059 -0.315 0.000 0.893 324 L HN 0.756 nan 8.230 nan 0.000 0.433 325 K N -0.330 119.990 120.400 -0.133 0.000 2.160 325 K HA -0.237 4.085 4.320 0.004 0.000 0.206 325 K C 1.639 178.211 176.600 -0.047 0.000 1.047 325 K CA 2.101 58.337 56.287 -0.084 0.000 0.930 325 K CB -0.084 32.364 32.500 -0.086 0.000 0.720 325 K HN 0.588 nan 8.250 nan 0.000 0.450 326 E N 0.219 120.389 120.200 -0.050 0.000 2.442 326 E HA -0.089 4.263 4.350 0.004 0.000 0.195 326 E C 1.675 178.262 176.600 -0.022 0.000 1.030 326 E CA -0.009 56.373 56.400 -0.031 0.000 0.869 326 E CB 0.064 29.746 29.700 -0.031 0.000 0.857 326 E HN 0.157 nan 8.360 nan 0.000 0.505 327 L N 1.806 123.014 121.223 -0.026 0.000 1.971 327 L HA -0.257 4.085 4.340 0.004 0.000 0.215 327 L C 2.399 179.270 176.870 0.002 0.000 1.072 327 L CA 2.534 57.368 54.840 -0.010 0.000 0.758 327 L CB -0.970 41.086 42.059 -0.005 0.000 0.889 327 L HN 0.153 nan 8.230 nan 0.000 0.433 328 S N -0.704 115.017 115.700 0.035 0.000 2.382 328 S HA -0.285 4.187 4.470 0.004 0.000 0.228 328 S C 2.247 176.850 174.600 0.005 0.000 1.027 328 S CA 1.231 59.456 58.200 0.041 0.000 0.991 328 S CB -0.758 62.510 63.200 0.113 0.000 0.823 328 S HN 0.584 nan 8.310 nan 0.000 0.469 329 R N 1.235 121.739 120.500 0.006 0.000 2.105 329 R HA 0.049 4.391 4.340 0.004 0.000 0.239 329 R C 2.120 178.409 176.300 -0.019 0.000 1.135 329 R CA 1.329 57.428 56.100 -0.002 0.000 0.967 329 R CB -0.110 30.189 30.300 -0.002 0.000 0.861 329 R HN 0.424 nan 8.270 nan 0.000 0.442 330 R N -0.412 120.071 120.500 -0.028 0.000 2.334 330 R HA 0.102 4.445 4.340 0.004 0.000 0.220 330 R C -0.271 175.988 176.300 -0.068 0.000 0.917 330 R CA 0.113 56.192 56.100 -0.035 0.000 1.073 330 R CB 0.749 31.036 30.300 -0.022 0.000 1.056 330 R HN 0.025 nan 8.270 nan 0.000 0.506 331 T N 1.166 115.650 114.554 -0.116 0.000 2.749 331 T HA 0.178 4.531 4.350 0.004 0.000 0.295 331 T C -0.059 174.481 174.700 -0.267 0.000 0.936 331 T CA 0.223 62.176 62.100 -0.245 0.000 1.060 331 T CB 1.607 70.234 68.868 -0.402 0.000 0.904 331 T HN -0.077 nan 8.240 nan 0.000 0.500 332 T N 4.495 118.911 114.554 -0.230 0.000 2.815 332 T HA 0.454 4.806 4.350 0.004 0.000 0.289 332 T C -0.477 174.152 174.700 -0.118 0.000 1.000 332 T CA -0.490 61.526 62.100 -0.141 0.000 0.958 332 T CB 0.168 69.011 68.868 -0.042 0.000 0.944 332 T HN 0.287 nan 8.240 nan 0.000 0.442 333 F N 3.445 123.420 119.950 0.042 0.000 2.427 333 F HA 0.421 4.951 4.527 0.004 0.000 0.352 333 F C 0.586 176.404 175.800 0.030 0.000 1.100 333 F CA -1.364 56.661 58.000 0.041 0.000 1.191 333 F CB 0.571 39.601 39.000 0.051 0.000 1.128 333 F HN 0.295 nan 8.300 nan 0.000 0.533 334 I N 3.673 124.383 120.570 0.234 0.000 2.336 334 I HA 0.262 4.435 4.170 0.004 0.000 0.292 334 I C 0.197 176.377 176.117 0.104 0.000 0.991 334 I CA -0.930 60.447 61.300 0.130 0.000 1.227 334 I CB 1.220 39.269 38.000 0.082 0.000 1.366 334 I HN 0.432 nan 8.210 nan 0.000 0.466 335 R N 6.321 126.862 120.500 0.068 0.000 2.370 335 R HA 0.358 4.700 4.340 0.004 0.000 0.309 335 R C -0.857 175.458 176.300 0.025 0.000 1.059 335 R CA -0.110 56.009 56.100 0.032 0.000 0.981 335 R CB 0.217 30.529 30.300 0.019 0.000 0.972 335 R HN 0.524 nan 8.270 nan 0.000 0.437 336 V N 1.176 121.100 119.914 0.016 0.000 2.769 336 V HA 0.631 4.754 4.120 0.004 0.000 0.312 336 V C 0.188 176.284 176.094 0.004 0.000 1.058 336 V CA -0.825 61.483 62.300 0.013 0.000 0.952 336 V CB 1.830 33.664 31.823 0.018 0.000 1.019 336 V HN 0.774 nan 8.190 nan 0.000 0.445 337 T N 0.000 114.556 114.554 0.004 0.000 3.816 337 T HA 0.000 4.353 4.350 0.004 0.000 0.228 337 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 337 T CB 0.000 68.868 68.868 0.000 0.000 0.612 337 T HN 0.000 nan 8.240 nan 0.000 0.658