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 2c6q_1_E DATA FIRST_RESID 9 DATA SEQUENCE SLDFKDVLLR PKRSTLKSRS 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 AGGVAEYRAS EGKTVEVPFK GDVEHTIRDI DATA SEQUENCE LGGIRSTCTY VGAAKLKELS RRTTFIRV 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 0.000 174.515 174.600 -0.142 0.000 1.055 9 S CA 0.000 58.107 58.200 -0.156 0.000 1.107 9 S CB 0.000 63.105 63.200 -0.158 0.000 0.593 10 L N 1.499 122.640 121.223 -0.137 0.000 2.307 10 L HA 0.607 4.949 4.340 0.004 0.000 0.282 10 L C -0.005 176.735 176.870 -0.217 0.000 1.051 10 L CA -0.645 54.098 54.840 -0.160 0.000 0.804 10 L CB 0.829 42.785 42.059 -0.172 0.000 1.197 10 L HN 0.245 nan 8.230 nan 0.000 0.431 11 D N 0.856 121.125 120.400 -0.218 0.000 2.440 11 D HA 0.209 4.851 4.640 0.004 0.000 0.258 11 D C 0.865 177.015 176.300 -0.251 0.000 1.092 11 D CA -0.419 53.400 54.000 -0.303 0.000 1.016 11 D CB 1.319 42.002 40.800 -0.195 0.000 1.141 11 D HN 0.217 nan 8.370 nan 0.000 0.552 12 F N 0.854 120.754 119.950 -0.084 0.000 2.120 12 F HA -0.180 4.349 4.527 0.003 0.000 0.300 12 F C 2.377 178.128 175.800 -0.082 0.000 1.095 12 F CA 1.151 59.097 58.000 -0.091 0.000 1.249 12 F CB -0.710 38.261 39.000 -0.048 0.000 0.995 12 F HN 0.394 nan 8.300 nan 0.000 0.480 13 K N -0.280 120.184 120.400 0.107 0.000 2.360 13 K HA -0.144 4.178 4.320 0.004 0.000 0.201 13 K C 0.828 177.432 176.600 0.007 0.000 1.046 13 K CA 1.751 58.069 56.287 0.052 0.000 0.945 13 K CB -0.394 32.126 32.500 0.033 0.000 0.750 13 K HN 0.178 nan 8.250 nan 0.000 0.464 14 D N 1.537 121.918 120.400 -0.032 0.000 2.355 14 D HA -0.001 4.641 4.640 0.004 0.000 0.218 14 D C 0.595 176.862 176.300 -0.055 0.000 1.004 14 D CA 0.580 54.549 54.000 -0.052 0.000 0.880 14 D CB 0.573 41.322 40.800 -0.085 0.000 0.911 14 D HN 0.258 nan 8.370 nan 0.000 0.528 15 V N -2.225 117.654 119.914 -0.058 0.000 3.078 15 V HA 0.632 4.754 4.120 0.004 0.000 0.311 15 V C -0.825 175.300 176.094 0.052 0.000 1.138 15 V CA -1.065 61.209 62.300 -0.043 0.000 1.007 15 V CB 2.599 34.260 31.823 -0.270 0.000 1.045 15 V HN -0.199 nan 8.190 nan 0.000 0.432 16 L N 1.908 123.207 121.223 0.127 0.000 2.333 16 L HA 0.643 4.985 4.340 0.004 0.000 0.263 16 L C -1.064 175.960 176.870 0.256 0.000 1.014 16 L CA -0.915 54.016 54.840 0.151 0.000 0.820 16 L CB 2.156 44.257 42.059 0.069 0.000 1.352 16 L HN 0.534 nan 8.230 nan 0.000 0.421 17 L N 2.100 123.435 121.223 0.187 0.000 2.305 17 L HA 0.376 4.718 4.340 0.004 0.000 0.281 17 L C 0.427 177.309 176.870 0.019 0.000 1.085 17 L CA 0.114 55.010 54.840 0.092 0.000 0.813 17 L CB 0.607 42.691 42.059 0.041 0.000 1.157 17 L HN 0.431 nan 8.230 nan 0.000 0.436 18 R N 5.012 125.518 120.500 0.010 0.000 2.442 18 R HA 0.234 4.576 4.340 0.004 0.000 0.291 18 R C -2.237 174.062 176.300 -0.002 0.000 1.069 18 R CA -1.368 54.732 56.100 0.001 0.000 1.022 18 R CB 0.611 30.915 30.300 0.007 0.000 0.976 18 R HN 0.346 nan 8.270 nan 0.000 0.443 19 P HA 0.108 nan 4.420 nan 0.000 0.272 19 P C -1.130 176.201 177.300 0.051 0.000 1.230 19 P CA 0.121 63.254 63.100 0.056 0.000 0.788 19 P CB 0.726 32.476 31.700 0.084 0.000 0.949 20 K N 1.046 121.486 120.400 0.065 0.000 2.477 20 K HA 0.367 4.690 4.320 0.004 0.000 0.255 20 K C -0.155 176.469 176.600 0.041 0.000 0.952 20 K CA -1.108 55.203 56.287 0.040 0.000 0.826 20 K CB 2.505 35.018 32.500 0.022 0.000 1.331 20 K HN 0.383 nan 8.250 nan 0.000 0.437 21 R N 1.158 121.674 120.500 0.026 0.000 2.638 21 R HA 0.045 4.387 4.340 0.004 0.000 0.268 21 R C -0.237 176.069 176.300 0.011 0.000 1.006 21 R CA 0.725 56.836 56.100 0.018 0.000 1.088 21 R CB 0.326 30.633 30.300 0.012 0.000 0.950 21 R HN 0.838 nan 8.270 nan 0.000 0.419 22 S N 0.724 116.426 115.700 0.003 0.000 2.607 22 S HA 0.314 4.786 4.470 0.004 0.000 0.273 22 S C -0.005 174.588 174.600 -0.012 0.000 1.148 22 S CA -0.303 57.893 58.200 -0.006 0.000 0.833 22 S CB 1.897 65.090 63.200 -0.011 0.000 1.130 22 S HN 0.674 nan 8.310 nan 0.000 0.470 23 T N -1.046 113.499 114.554 -0.016 0.000 3.084 23 T HA 0.364 4.716 4.350 0.004 0.000 0.270 23 T C 0.268 174.954 174.700 -0.023 0.000 1.008 23 T CA -0.316 61.773 62.100 -0.018 0.000 0.900 23 T CB -0.650 68.209 68.868 -0.015 0.000 1.084 23 T HN 0.536 nan 8.240 nan 0.000 0.538 24 L N 2.241 123.447 121.223 -0.029 0.000 2.462 24 L HA 0.285 4.628 4.340 0.004 0.000 0.272 24 L C 1.576 178.424 176.870 -0.037 0.000 1.166 24 L CA -0.362 54.457 54.840 -0.034 0.000 0.880 24 L CB 0.594 42.628 42.059 -0.041 0.000 1.142 24 L HN 0.107 nan 8.230 nan 0.000 0.473 25 K N 1.280 121.661 120.400 -0.032 0.000 2.103 25 K HA -0.025 4.298 4.320 0.004 0.000 0.204 25 K C 0.784 177.362 176.600 -0.037 0.000 1.052 25 K CA 0.838 57.107 56.287 -0.031 0.000 0.945 25 K CB 0.109 32.594 32.500 -0.026 0.000 0.722 25 K HN 0.582 nan 8.250 nan 0.000 0.443 26 S N -0.594 115.083 115.700 -0.039 0.000 2.549 26 S HA 0.254 4.726 4.470 0.004 0.000 0.280 26 S C 0.191 174.763 174.600 -0.048 0.000 1.109 26 S CA -0.927 57.248 58.200 -0.042 0.000 0.905 26 S CB 2.148 65.328 63.200 -0.033 0.000 1.081 26 S HN 0.156 nan 8.310 nan 0.000 0.477 27 R N 1.394 121.860 120.500 -0.055 0.000 2.189 27 R HA -0.042 4.301 4.340 0.004 0.000 0.223 27 R C 1.755 178.032 176.300 -0.039 0.000 1.092 27 R CA 1.814 57.880 56.100 -0.057 0.000 0.989 27 R CB -0.341 29.920 30.300 -0.065 0.000 0.876 27 R HN 0.717 nan 8.270 nan 0.000 0.457 28 S N -0.775 114.905 115.700 -0.033 0.000 2.528 28 S HA 0.029 4.501 4.470 0.004 0.000 0.219 28 S C 1.168 175.753 174.600 -0.026 0.000 0.985 28 S CA 0.027 58.213 58.200 -0.024 0.000 0.914 28 S CB 0.261 63.450 63.200 -0.019 0.000 0.776 28 S HN 0.363 nan 8.310 nan 0.000 0.526 29 E N 1.105 121.286 120.200 -0.031 0.000 2.265 29 E HA 0.001 4.353 4.350 0.004 0.000 0.196 29 E C -0.114 176.465 176.600 -0.036 0.000 0.996 29 E CA 0.441 56.822 56.400 -0.032 0.000 0.832 29 E CB -0.166 29.514 29.700 -0.034 0.000 0.756 29 E HN 0.376 nan 8.360 nan 0.000 0.491 30 V N 2.695 122.587 119.914 -0.036 0.000 2.529 30 V HA -0.040 4.082 4.120 0.004 0.000 0.292 30 V C 0.149 176.216 176.094 -0.045 0.000 1.028 30 V CA 0.050 62.325 62.300 -0.041 0.000 1.074 30 V CB 0.863 32.663 31.823 -0.039 0.000 0.958 30 V HN 0.048 nan 8.190 nan 0.000 0.481 31 D N 4.523 124.889 120.400 -0.057 0.000 2.380 31 D HA 0.250 4.892 4.640 0.004 0.000 0.230 31 D C 0.619 176.865 176.300 -0.091 0.000 1.154 31 D CA -0.129 53.830 54.000 -0.067 0.000 0.859 31 D CB 1.199 41.955 40.800 -0.073 0.000 1.045 31 D HN 0.452 nan 8.370 nan 0.000 0.495 32 L N 2.796 123.969 121.223 -0.083 0.000 2.591 32 L HA 0.061 4.404 4.340 0.004 0.000 0.228 32 L C 1.182 177.969 176.870 -0.138 0.000 1.133 32 L CA 0.134 54.904 54.840 -0.117 0.000 0.880 32 L CB -0.300 41.717 42.059 -0.070 0.000 1.033 32 L HN 0.403 nan 8.230 nan 0.000 0.450 33 T N -1.380 113.099 114.554 -0.124 0.000 2.904 33 T HA 0.413 4.765 4.350 0.004 0.000 0.290 33 T C 0.264 174.830 174.700 -0.224 0.000 1.018 33 T CA -0.742 61.271 62.100 -0.146 0.000 1.075 33 T CB 1.768 70.559 68.868 -0.129 0.000 0.986 33 T HN -0.001 nan 8.240 nan 0.000 0.523 34 R N 1.353 121.676 120.500 -0.294 0.000 2.854 34 R HA 0.642 4.984 4.340 0.004 0.000 0.271 34 R C -0.895 175.090 176.300 -0.525 0.000 0.996 34 R CA -0.906 54.888 56.100 -0.510 0.000 0.961 34 R CB 2.176 31.931 30.300 -0.907 0.000 1.182 34 R HN 0.731 nan 8.270 nan 0.000 0.479 35 S N 1.765 117.129 115.700 -0.560 0.000 2.596 35 S HA 0.637 5.110 4.470 0.004 0.000 0.318 35 S C -1.111 173.271 174.600 -0.364 0.000 1.097 35 S CA -0.518 57.474 58.200 -0.347 0.000 1.080 35 S CB 0.444 63.528 63.200 -0.194 0.000 0.991 35 S HN 0.276 nan 8.310 nan 0.000 0.471 36 F N 1.145 121.078 119.950 -0.028 0.000 2.561 36 F HA 0.675 5.204 4.527 0.004 0.000 0.321 36 F C 0.600 176.141 175.800 -0.433 0.000 1.065 36 F CA -1.073 56.771 58.000 -0.260 0.000 0.934 36 F CB 1.903 40.555 39.000 -0.580 0.000 1.215 36 F HN 0.410 nan 8.300 nan 0.000 0.471 37 S N 1.944 117.553 115.700 -0.151 0.000 2.552 37 S HA 0.674 5.146 4.470 0.004 0.000 0.314 37 S C -1.177 173.343 174.600 -0.133 0.000 1.099 37 S CA -0.444 57.651 58.200 -0.174 0.000 1.070 37 S CB -0.016 63.183 63.200 -0.003 0.000 0.998 37 S HN 0.307 nan 8.310 nan 0.000 0.474 38 F N 3.444 123.489 119.950 0.158 0.000 2.384 38 F HA 0.510 5.039 4.527 0.004 0.000 0.338 38 F C 1.745 177.628 175.800 0.139 0.000 1.103 38 F CA -0.895 57.188 58.000 0.137 0.000 1.157 38 F CB 0.735 39.779 39.000 0.074 0.000 1.167 38 F HN 0.646 nan 8.300 nan 0.000 0.529 39 R N 1.236 121.946 120.500 0.351 0.000 2.075 39 R HA -0.122 4.220 4.340 0.004 0.000 0.232 39 R C 1.083 177.474 176.300 0.151 0.000 1.126 39 R CA 1.684 57.909 56.100 0.207 0.000 0.963 39 R CB 0.037 30.442 30.300 0.175 0.000 0.858 39 R HN 0.633 nan 8.270 nan 0.000 0.435 40 N N -0.525 118.265 118.700 0.150 0.000 2.499 40 N HA -0.067 4.675 4.740 0.004 0.000 0.182 40 N C 1.708 177.274 175.510 0.092 0.000 1.034 40 N CA 1.319 54.425 53.050 0.094 0.000 0.882 40 N CB 0.015 38.538 38.487 0.060 0.000 1.125 40 N HN 0.224 nan 8.380 nan 0.000 0.436 41 S N 0.873 116.641 115.700 0.113 0.000 2.453 41 S HA 0.015 4.487 4.470 0.004 0.000 0.231 41 S C 0.656 175.323 174.600 0.112 0.000 1.005 41 S CA 0.572 58.828 58.200 0.095 0.000 0.949 41 S CB 0.023 63.261 63.200 0.063 0.000 0.774 41 S HN 0.051 nan 8.310 nan 0.000 0.510 42 K N -0.349 120.141 120.400 0.151 0.000 3.407 42 K HA -0.117 4.206 4.320 0.004 0.000 0.312 42 K C -0.466 176.213 176.600 0.132 0.000 1.302 42 K CA 1.083 57.447 56.287 0.127 0.000 0.931 42 K CB -2.023 30.526 32.500 0.082 0.000 1.257 42 K HN 0.567 nan 8.250 nan 0.000 0.454 43 Q N 0.480 120.400 119.800 0.200 0.000 2.249 43 Q HA 0.395 4.737 4.340 0.004 0.000 0.226 43 Q C 0.882 177.014 176.000 0.220 0.000 0.983 43 Q CA 0.129 56.054 55.803 0.202 0.000 0.930 43 Q CB 0.954 29.804 28.738 0.187 0.000 1.193 43 Q HN 0.373 nan 8.270 nan 0.000 0.508 44 T N -2.134 112.530 114.554 0.182 0.000 2.912 44 T HA 0.628 4.980 4.350 0.004 0.000 0.288 44 T C -1.101 173.793 174.700 0.324 0.000 1.030 44 T CA -0.727 61.445 62.100 0.120 0.000 1.020 44 T CB 1.216 70.124 68.868 0.067 0.000 1.056 44 T HN 0.495 nan 8.240 nan 0.000 0.480 45 Y N 0.646 121.025 120.300 0.132 0.000 2.462 45 Y HA 0.662 5.214 4.550 0.004 0.000 0.346 45 Y C -0.796 175.190 175.900 0.144 0.000 0.976 45 Y CA -0.693 57.615 58.100 0.346 0.000 1.044 45 Y CB 2.269 41.078 38.460 0.582 0.000 1.230 45 Y HN 0.891 nan 8.280 nan 0.000 0.455 46 S N 3.864 119.279 115.700 -0.476 0.000 2.677 46 S HA 0.866 5.338 4.470 0.004 0.000 0.283 46 S C -0.664 173.494 174.600 -0.737 0.000 1.159 46 S CA 0.302 58.165 58.200 -0.561 0.000 1.001 46 S CB 0.697 63.774 63.200 -0.205 0.000 1.032 46 S HN 1.444 nan 8.310 nan 0.000 0.487 47 G N 1.815 110.134 108.800 -0.801 0.000 2.341 47 G HA2 0.396 4.358 3.960 0.004 0.000 0.299 47 G HA3 0.396 4.358 3.960 0.004 0.000 0.299 47 G C -1.825 173.029 174.900 -0.077 0.000 1.274 47 G CA -0.399 44.487 45.100 -0.355 0.000 0.853 47 G HN 0.791 nan 8.290 nan 0.000 0.493 48 V N 2.421 122.377 119.914 0.069 0.000 2.364 48 V HA 0.409 4.532 4.120 0.004 0.000 0.272 48 V C -1.559 174.687 176.094 0.253 0.000 1.036 48 V CA -1.116 61.252 62.300 0.113 0.000 0.880 48 V CB 1.646 33.539 31.823 0.117 0.000 0.991 48 V HN 0.559 nan 8.190 nan 0.000 0.460 49 P HA 0.265 nan 4.420 nan 0.000 0.220 49 P C -0.349 177.253 177.300 0.503 0.000 1.778 49 P CA 0.218 63.491 63.100 0.289 0.000 0.912 49 P CB -0.087 31.517 31.700 -0.161 0.000 1.861 50 I N 1.156 121.978 120.570 0.420 0.000 2.404 50 I HA 0.412 4.584 4.170 0.004 0.000 0.293 50 I C 0.390 176.683 176.117 0.293 0.000 0.992 50 I CA -1.079 60.423 61.300 0.336 0.000 1.149 50 I CB 2.054 40.210 38.000 0.259 0.000 1.315 50 I HN -0.136 nan 8.210 nan 0.000 0.446 51 I N 5.210 125.913 120.570 0.222 0.000 2.436 51 I HA 0.474 4.646 4.170 0.004 0.000 0.289 51 I C 0.300 176.506 176.117 0.148 0.000 1.010 51 I CA -0.707 60.722 61.300 0.215 0.000 1.098 51 I CB 1.965 40.016 38.000 0.084 0.000 1.266 51 I HN 0.584 nan 8.210 nan 0.000 0.434 52 A N 4.910 127.822 122.820 0.155 0.000 2.450 52 A HA 0.656 4.978 4.320 0.004 0.000 0.255 52 A C 0.566 178.210 177.584 0.100 0.000 1.096 52 A CA -0.264 51.833 52.037 0.100 0.000 0.778 52 A CB 0.260 19.307 19.000 0.080 0.000 1.031 52 A HN 0.857 nan 8.150 nan 0.000 0.494 53 A N 2.897 125.768 122.820 0.084 0.000 2.483 53 A HA 0.304 4.626 4.320 0.004 0.000 0.238 53 A C 1.037 178.674 177.584 0.089 0.000 1.070 53 A CA -0.039 52.048 52.037 0.084 0.000 0.770 53 A CB 0.036 19.091 19.000 0.092 0.000 1.008 53 A HN 1.020 nan 8.150 nan 0.000 0.497 54 N N 2.234 120.986 118.700 0.086 0.000 2.482 54 N HA 0.004 4.747 4.740 0.004 0.000 0.220 54 N C -0.232 175.337 175.510 0.099 0.000 1.255 54 N CA 0.204 53.310 53.050 0.094 0.000 0.850 54 N CB -0.380 38.159 38.487 0.087 0.000 1.127 54 N HN 0.657 nan 8.380 nan 0.000 0.475 55 M N 0.918 120.572 119.600 0.089 0.000 2.241 55 M HA 0.014 4.496 4.480 0.004 0.000 0.335 55 M C 1.293 177.608 176.300 0.025 0.000 1.122 55 M CA -0.469 54.863 55.300 0.053 0.000 1.164 55 M CB 0.762 33.405 32.600 0.071 0.000 1.459 55 M HN 0.022 nan 8.290 nan 0.000 0.461 56 D N -0.058 120.282 120.400 -0.101 0.000 2.310 56 D HA -0.133 4.509 4.640 0.004 0.000 0.212 56 D C 1.323 177.503 176.300 -0.201 0.000 0.965 56 D CA 1.603 55.400 54.000 -0.338 0.000 0.879 56 D CB -0.516 40.059 40.800 -0.376 0.000 0.921 56 D HN 0.750 nan 8.370 nan 0.000 0.510 57 T N -3.069 111.417 114.554 -0.115 0.000 3.086 57 T HA 0.274 4.626 4.350 0.004 0.000 0.250 57 T C 1.623 176.358 174.700 0.057 0.000 1.074 57 T CA 0.023 62.108 62.100 -0.024 0.000 0.988 57 T CB 0.411 69.260 68.868 -0.031 0.000 0.988 57 T HN 0.057 nan 8.240 nan 0.000 0.530 58 V N 0.505 120.465 119.914 0.076 0.000 2.948 58 V HA 0.426 4.548 4.120 0.004 0.000 0.234 58 V C 2.037 178.173 176.094 0.071 0.000 1.205 58 V CA 0.497 62.840 62.300 0.072 0.000 1.234 58 V CB -0.482 31.390 31.823 0.081 0.000 1.020 58 V HN 0.498 nan 8.190 nan 0.000 0.491 59 G N 2.974 111.826 108.800 0.087 0.000 3.401 59 G HA2 0.321 4.284 3.960 0.004 0.000 0.251 59 G HA3 0.321 4.284 3.960 0.004 0.000 0.251 59 G C 0.433 175.309 174.900 -0.040 0.000 0.960 59 G CA 0.635 45.758 45.100 0.038 0.000 1.900 59 G HN 0.516 nan 8.290 nan 0.000 0.645 60 T N -2.779 111.767 114.554 -0.012 0.000 2.927 60 T HA 0.463 4.815 4.350 0.004 0.000 0.281 60 T C 1.025 175.629 174.700 -0.160 0.000 0.998 60 T CA -0.751 61.331 62.100 -0.030 0.000 1.019 60 T CB 1.160 70.100 68.868 0.119 0.000 1.061 60 T HN -0.037 nan 8.240 nan 0.000 0.518 61 F N 0.699 120.508 119.950 -0.234 0.000 2.171 61 F HA 0.084 4.613 4.527 0.004 0.000 0.300 61 F C 2.384 178.110 175.800 -0.123 0.000 1.090 61 F CA 1.019 58.689 58.000 -0.551 0.000 1.293 61 F CB -1.012 37.498 39.000 -0.817 0.000 1.013 61 F HN 0.594 nan 8.300 nan 0.000 0.486 62 E N -0.694 119.608 120.200 0.170 0.000 2.106 62 E HA -0.199 4.153 4.350 0.004 0.000 0.192 62 E C 2.096 178.773 176.600 0.128 0.000 0.984 62 E CA 0.918 57.417 56.400 0.165 0.000 0.806 62 E CB -0.450 29.342 29.700 0.153 0.000 0.750 62 E HN 0.217 nan 8.360 nan 0.000 0.458 63 M N 0.672 120.327 119.600 0.092 0.000 2.067 63 M HA -0.093 4.390 4.480 0.004 0.000 0.260 63 M C 2.048 178.397 176.300 0.082 0.000 1.069 63 M CA 1.919 57.258 55.300 0.065 0.000 1.117 63 M CB -0.625 32.000 32.600 0.041 0.000 1.334 63 M HN 0.111 nan 8.290 nan 0.000 0.407 64 A N -0.498 122.366 122.820 0.072 0.000 1.940 64 A HA -0.231 4.091 4.320 0.004 0.000 0.219 64 A C 2.183 179.875 177.584 0.181 0.000 1.176 64 A CA 2.146 54.245 52.037 0.104 0.000 0.631 64 A CB -0.731 18.295 19.000 0.043 0.000 0.814 64 A HN 0.595 nan 8.150 nan 0.000 0.446 65 K N -0.658 119.876 120.400 0.223 0.000 2.063 65 K HA -0.089 4.233 4.320 0.004 0.000 0.208 65 K C 1.811 178.494 176.600 0.139 0.000 1.048 65 K CA 1.561 57.961 56.287 0.188 0.000 0.928 65 K CB -0.262 32.343 32.500 0.176 0.000 0.713 65 K HN 0.331 nan 8.250 nan 0.000 0.442 66 V N 0.741 120.743 119.914 0.147 0.000 2.407 66 V HA -0.172 3.951 4.120 0.004 0.000 0.245 66 V C 1.979 178.232 176.094 0.265 0.000 1.041 66 V CA 1.171 63.580 62.300 0.181 0.000 1.040 66 V CB -0.301 31.614 31.823 0.153 0.000 0.671 66 V HN 0.159 nan 8.190 nan 0.000 0.455 67 L N -0.221 121.126 121.223 0.207 0.000 2.046 67 L HA -0.178 4.164 4.340 0.004 0.000 0.208 67 L C 2.507 179.534 176.870 0.261 0.000 1.077 67 L CA 1.890 56.873 54.840 0.238 0.000 0.747 67 L CB -1.119 41.032 42.059 0.154 0.000 0.896 67 L HN 0.361 nan 8.230 nan 0.000 0.432 68 C N -0.709 118.701 119.300 0.184 0.000 2.419 68 C HA -0.157 4.305 4.460 0.004 0.000 0.281 68 C C 2.571 177.607 174.990 0.077 0.000 1.336 68 C CA 0.380 59.482 59.018 0.139 0.000 1.770 68 C CB -0.988 26.809 27.740 0.095 0.000 1.929 68 C HN 0.485 nan 8.230 nan 0.000 0.509 69 K N 0.166 120.586 120.400 0.034 0.000 2.209 69 K HA -0.091 4.231 4.320 0.004 0.000 0.204 69 K C 0.956 177.337 176.600 -0.366 0.000 1.048 69 K CA 1.314 57.490 56.287 -0.186 0.000 0.940 69 K CB -0.213 32.104 32.500 -0.305 0.000 0.729 69 K HN 0.512 nan 8.250 nan 0.000 0.451 70 F N 0.398 120.375 119.950 0.046 0.000 2.664 70 F HA 0.144 4.674 4.527 0.004 0.000 0.303 70 F C 0.504 176.346 175.800 0.070 0.000 1.092 70 F CA -0.227 57.800 58.000 0.045 0.000 1.305 70 F CB 0.398 39.421 39.000 0.038 0.000 1.054 70 F HN -0.192 nan 8.300 nan 0.000 0.565 71 S N 0.302 116.131 115.700 0.214 0.000 3.476 71 S HA -0.196 4.276 4.470 0.004 0.000 0.309 71 S C 0.183 174.948 174.600 0.276 0.000 1.222 71 S CA 0.032 58.381 58.200 0.249 0.000 0.922 71 S CB -1.973 61.330 63.200 0.171 0.000 1.023 71 S HN 0.148 nan 8.310 nan 0.000 0.591 72 L N 0.042 121.437 121.223 0.287 0.000 2.454 72 L HA 0.731 5.073 4.340 0.004 0.000 0.256 72 L C 0.245 177.297 176.870 0.302 0.000 1.136 72 L CA 0.152 55.160 54.840 0.280 0.000 0.804 72 L CB 0.286 42.484 42.059 0.232 0.000 1.181 72 L HN 0.305 nan 8.230 nan 0.000 0.469 73 F N -0.628 119.421 119.950 0.165 0.000 2.458 73 F HA 0.544 5.073 4.527 0.003 0.000 0.330 73 F C -0.185 175.676 175.800 0.102 0.000 1.082 73 F CA -0.233 57.852 58.000 0.142 0.000 0.995 73 F CB 1.610 40.661 39.000 0.085 0.000 1.170 73 F HN 0.303 nan 8.300 nan 0.000 0.478 74 T N 4.366 118.914 114.554 -0.010 0.000 2.840 74 T HA 0.586 4.939 4.350 0.004 0.000 0.287 74 T C -0.735 174.053 174.700 0.147 0.000 0.991 74 T CA -0.548 61.608 62.100 0.093 0.000 0.964 74 T CB 1.307 70.174 68.868 -0.002 0.000 0.954 74 T HN 0.709 nan 8.240 nan 0.000 0.438 75 A N 3.718 126.676 122.820 0.229 0.000 2.343 75 A HA 0.597 4.919 4.320 0.004 0.000 0.305 75 A C 0.345 177.990 177.584 0.102 0.000 1.308 75 A CA -0.490 51.667 52.037 0.200 0.000 0.949 75 A CB -0.120 18.977 19.000 0.161 0.000 1.148 75 A HN 0.721 nan 8.150 nan 0.000 0.545 76 V N 4.351 124.317 119.914 0.086 0.000 2.686 76 V HA 0.157 4.279 4.120 0.004 0.000 0.295 76 V C 0.854 176.946 176.094 -0.004 0.000 1.055 76 V CA -0.332 61.932 62.300 -0.060 0.000 1.050 76 V CB 0.321 32.058 31.823 -0.142 0.000 0.984 76 V HN 1.083 nan 8.190 nan 0.000 0.482 77 H N 2.966 121.997 119.070 -0.064 0.000 2.822 77 H HA 0.205 4.763 4.556 0.004 0.000 0.373 77 H C 0.609 175.876 175.328 -0.102 0.000 1.223 77 H CA -0.265 55.728 56.048 -0.093 0.000 1.436 77 H CB 0.315 29.992 29.762 -0.142 0.000 1.439 77 H HN 0.501 nan 8.280 nan 0.000 0.618 78 K N 0.386 120.769 120.400 -0.029 0.000 2.555 78 K HA -0.047 4.275 4.320 0.004 0.000 0.193 78 K C -0.075 176.295 176.600 -0.384 0.000 1.032 78 K CA 0.443 56.570 56.287 -0.265 0.000 1.004 78 K CB 0.081 32.235 32.500 -0.576 0.000 0.804 78 K HN 0.674 nan 8.250 nan 0.000 0.496 79 H N -0.611 118.596 119.070 0.228 0.000 2.467 79 H HA 0.135 4.694 4.556 0.004 0.000 0.275 79 H C -0.813 174.592 175.328 0.129 0.000 1.131 79 H CA -0.308 55.764 56.048 0.039 0.000 0.989 79 H CB -0.006 29.566 29.762 -0.317 0.000 1.696 79 H HN 0.008 nan 8.280 nan 0.000 0.574 80 Y N 1.515 121.985 120.300 0.282 0.000 2.420 80 Y HA 0.209 4.762 4.550 0.004 0.000 0.334 80 Y C 1.021 177.116 175.900 0.325 0.000 1.094 80 Y CA -1.107 57.127 58.100 0.223 0.000 1.126 80 Y CB 1.366 39.782 38.460 -0.074 0.000 1.217 80 Y HN 0.049 nan 8.280 nan 0.000 0.462 81 S N 1.959 117.950 115.700 0.485 0.000 2.614 81 S HA 0.130 4.602 4.470 0.004 0.000 0.265 81 S C 1.010 175.870 174.600 0.434 0.000 1.303 81 S CA -0.688 57.731 58.200 0.365 0.000 1.000 81 S CB 0.800 64.160 63.200 0.267 0.000 0.935 81 S HN 0.722 nan 8.310 nan 0.000 0.551 82 L N 2.337 123.731 121.223 0.286 0.000 2.012 82 L HA -0.072 4.271 4.340 0.004 0.000 0.210 82 L C 2.450 179.469 176.870 0.248 0.000 1.073 82 L CA 1.719 56.701 54.840 0.236 0.000 0.748 82 L CB -1.009 41.117 42.059 0.113 0.000 0.891 82 L HN 0.728 nan 8.230 nan 0.000 0.431 83 V N -0.491 119.538 119.914 0.192 0.000 2.282 83 V HA -0.402 3.720 4.120 0.004 0.000 0.249 83 V C 2.585 178.774 176.094 0.158 0.000 1.057 83 V CA 2.252 64.642 62.300 0.151 0.000 1.032 83 V CB -0.727 31.170 31.823 0.124 0.000 0.645 83 V HN 0.585 nan 8.190 nan 0.000 0.447 84 Q N -1.790 118.137 119.800 0.212 0.000 2.084 84 Q HA -0.252 4.090 4.340 0.004 0.000 0.202 84 Q C 2.121 178.144 176.000 0.039 0.000 0.978 84 Q CA 2.241 58.141 55.803 0.162 0.000 0.844 84 Q CB -0.249 28.660 28.738 0.284 0.000 0.898 84 Q HN 0.748 nan 8.270 nan 0.000 0.426 85 W N 1.192 122.537 121.300 0.075 0.000 2.358 85 W HA -0.192 4.470 4.660 0.004 0.000 0.303 85 W C 2.320 178.794 176.519 -0.075 0.000 1.208 85 W CA 1.281 58.626 57.345 0.001 0.000 1.274 85 W CB -0.082 29.453 29.460 0.125 0.000 1.138 85 W HN 0.217 nan 8.180 nan 0.000 0.515 86 Q N -0.258 119.667 119.800 0.209 0.000 2.119 86 Q HA -0.212 4.131 4.340 0.004 0.000 0.201 86 Q C 1.937 177.943 176.000 0.009 0.000 0.972 86 Q CA 1.620 57.485 55.803 0.105 0.000 0.847 86 Q CB -0.321 28.470 28.738 0.087 0.000 0.903 86 Q HN 0.358 nan 8.270 nan 0.000 0.433 87 E N 0.052 120.241 120.200 -0.019 0.000 2.051 87 E HA -0.197 4.156 4.350 0.004 0.000 0.192 87 E C 1.540 178.041 176.600 -0.165 0.000 0.991 87 E CA 1.149 57.506 56.400 -0.073 0.000 0.799 87 E CB -0.104 29.568 29.700 -0.048 0.000 0.748 87 E HN 0.286 nan 8.360 nan 0.000 0.449 88 F N 0.831 120.499 119.950 -0.470 0.000 2.113 88 F HA -0.128 4.401 4.527 0.004 0.000 0.297 88 F C 2.043 177.612 175.800 -0.386 0.000 1.103 88 F CA 1.424 59.036 58.000 -0.647 0.000 1.248 88 F CB -0.390 37.684 39.000 -1.544 0.000 0.999 88 F HN -0.002 nan 8.300 nan 0.000 0.475 89 A N 0.499 123.181 122.820 -0.230 0.000 1.908 89 A HA -0.079 4.243 4.320 0.004 0.000 0.218 89 A C 2.482 179.931 177.584 -0.224 0.000 1.181 89 A CA 1.744 53.678 52.037 -0.172 0.000 0.627 89 A CB -1.868 17.168 19.000 0.060 0.000 0.818 89 A HN 0.529 nan 8.150 nan 0.000 0.445 90 G N -1.533 107.165 108.800 -0.170 0.000 2.422 90 G HA2 -0.186 3.776 3.960 0.004 0.000 0.218 90 G HA3 -0.186 3.776 3.960 0.004 0.000 0.218 90 G C 1.518 176.305 174.900 -0.189 0.000 1.146 90 G CA 0.987 46.002 45.100 -0.142 0.000 0.769 90 G HN 0.473 nan 8.290 nan 0.000 0.547 91 Q N 0.078 119.715 119.800 -0.271 0.000 2.402 91 Q HA 0.091 4.433 4.340 0.004 0.000 0.206 91 Q C 0.356 176.155 176.000 -0.335 0.000 0.919 91 Q CA 0.368 56.015 55.803 -0.261 0.000 0.923 91 Q CB 0.404 28.998 28.738 -0.240 0.000 1.048 91 Q HN 0.456 nan 8.270 nan 0.000 0.515 92 N N 0.764 119.164 118.700 -0.499 0.000 2.703 92 N HA 0.134 4.876 4.740 0.004 0.000 0.283 92 N C -2.179 173.097 175.510 -0.390 0.000 1.851 92 N CA -0.860 51.870 53.050 -0.534 0.000 0.826 92 N CB 1.482 39.375 38.487 -0.991 0.000 1.239 92 N HN 0.028 nan 8.380 nan 0.000 0.495 93 P HA -0.071 nan 4.420 nan 0.000 0.220 93 P C 0.387 177.616 177.300 -0.118 0.000 1.148 93 P CA 1.162 64.169 63.100 -0.154 0.000 0.803 93 P CB 0.493 32.125 31.700 -0.114 0.000 0.782 94 D N -1.263 119.063 120.400 -0.124 0.000 2.328 94 D HA 0.033 4.675 4.640 0.004 0.000 0.226 94 D C 0.656 176.907 176.300 -0.082 0.000 1.066 94 D CA 0.294 54.237 54.000 -0.094 0.000 0.861 94 D CB -0.204 40.544 40.800 -0.086 0.000 0.912 94 D HN 0.185 nan 8.370 nan 0.000 0.521 95 C N 0.307 119.559 119.300 -0.081 0.000 2.881 95 C HA 0.296 4.758 4.460 0.004 0.000 0.290 95 C C 2.121 177.148 174.990 0.061 0.000 1.362 95 C CA -0.349 58.665 59.018 -0.007 0.000 1.757 95 C CB -0.694 27.064 27.740 0.030 0.000 2.265 95 C HN 0.306 nan 8.230 nan 0.000 0.600 96 L N 1.041 122.283 121.223 0.031 0.000 2.554 96 L HA 0.048 4.390 4.340 0.004 0.000 0.225 96 L C 2.568 179.480 176.870 0.069 0.000 1.104 96 L CA 0.818 55.720 54.840 0.103 0.000 0.866 96 L CB -0.322 41.793 42.059 0.093 0.000 1.047 96 L HN 0.520 nan 8.230 nan 0.000 0.468 97 E N -0.372 119.812 120.200 -0.026 0.000 2.371 97 E HA -0.146 4.206 4.350 0.004 0.000 0.194 97 E C 0.393 176.988 176.600 -0.008 0.000 1.012 97 E CA 0.739 57.122 56.400 -0.028 0.000 0.860 97 E CB -0.083 29.520 29.700 -0.163 0.000 0.811 97 E HN 0.588 nan 8.360 nan 0.000 0.502 98 H N 0.672 119.688 119.070 -0.090 0.000 2.474 98 H HA 0.390 4.948 4.556 0.004 0.000 0.250 98 H C -0.869 173.771 175.328 -1.146 0.000 1.307 98 H CA -0.545 55.183 56.048 -0.534 0.000 1.058 98 H CB 0.394 30.042 29.762 -0.190 0.000 1.693 98 H HN -0.004 nan 8.280 nan 0.000 0.552 99 L N 1.069 121.955 121.223 -0.561 0.000 2.381 99 L HA 0.755 5.097 4.340 0.004 0.000 0.268 99 L C -0.376 176.510 176.870 0.027 0.000 0.997 99 L CA -1.087 53.568 54.840 -0.307 0.000 0.818 99 L CB 2.056 44.174 42.059 0.099 0.000 1.310 99 L HN 0.263 nan 8.230 nan 0.000 0.416 100 A N 1.892 124.844 122.820 0.220 0.000 2.350 100 A HA 0.872 5.194 4.320 0.004 0.000 0.324 100 A C -0.427 177.346 177.584 0.314 0.000 1.118 100 A CA -0.501 51.756 52.037 0.367 0.000 0.783 100 A CB 1.610 20.860 19.000 0.418 0.000 1.236 100 A HN 0.743 nan 8.150 nan 0.000 0.457 101 A N 1.668 124.614 122.820 0.211 0.000 2.309 101 A HA 0.676 4.998 4.320 0.004 0.000 0.298 101 A C 0.342 177.976 177.584 0.083 0.000 1.165 101 A CA -0.246 51.862 52.037 0.119 0.000 0.821 101 A CB 0.225 19.087 19.000 -0.230 0.000 1.102 101 A HN 0.891 nan 8.150 nan 0.000 0.500 102 S N 0.632 116.396 115.700 0.107 0.000 2.593 102 S HA 0.787 5.260 4.470 0.004 0.000 0.297 102 S C -0.101 174.534 174.600 0.057 0.000 1.112 102 S CA -0.555 57.696 58.200 0.085 0.000 1.043 102 S CB 1.532 64.784 63.200 0.088 0.000 1.054 102 S HN 0.967 nan 8.310 nan 0.000 0.516 103 S N 0.105 115.864 115.700 0.098 0.000 2.535 103 S HA 0.667 5.139 4.470 0.004 0.000 0.272 103 S C 0.080 174.768 174.600 0.147 0.000 1.149 103 S CA -0.499 57.775 58.200 0.124 0.000 0.888 103 S CB 0.912 64.247 63.200 0.226 0.000 1.110 103 S HN 0.894 nan 8.310 nan 0.000 0.463 104 G N 0.981 109.822 108.800 0.068 0.000 2.531 104 G HA2 0.392 4.354 3.960 0.004 0.000 0.253 104 G HA3 0.392 4.354 3.960 0.004 0.000 0.253 104 G C 1.004 175.802 174.900 -0.170 0.000 1.439 104 G CA 0.369 45.472 45.100 0.005 0.000 1.056 104 G HN 1.039 nan 8.290 nan 0.000 0.555 105 T N -2.548 111.783 114.554 -0.372 0.000 3.086 105 T HA 0.337 4.689 4.350 0.004 0.000 0.250 105 T C 1.203 175.644 174.700 -0.432 0.000 1.074 105 T CA 0.462 61.989 62.100 -0.956 0.000 0.988 105 T CB 0.092 68.659 68.868 -0.501 0.000 0.988 105 T HN 0.675 nan 8.240 nan 0.000 0.530 106 G N 0.791 109.513 108.800 -0.130 0.000 2.606 106 G HA2 0.367 4.329 3.960 0.004 0.000 0.252 106 G HA3 0.367 4.329 3.960 0.004 0.000 0.252 106 G C 0.851 175.817 174.900 0.109 0.000 1.206 106 G CA -0.290 44.816 45.100 0.009 0.000 0.861 106 G HN 0.194 nan 8.290 nan 0.000 0.561 107 S N 0.275 116.051 115.700 0.127 0.000 2.359 107 S HA -0.233 4.239 4.470 0.004 0.000 0.223 107 S C 2.822 177.542 174.600 0.199 0.000 1.039 107 S CA 2.089 60.397 58.200 0.179 0.000 1.042 107 S CB -0.384 62.891 63.200 0.125 0.000 0.915 107 S HN 0.855 nan 8.310 nan 0.000 0.439 108 S N 1.437 117.218 115.700 0.134 0.000 2.428 108 S HA -0.083 4.389 4.470 0.004 0.000 0.230 108 S C 1.314 175.980 174.600 0.110 0.000 1.014 108 S CA 1.061 59.329 58.200 0.113 0.000 0.957 108 S CB -0.466 62.786 63.200 0.085 0.000 0.784 108 S HN 0.290 nan 8.310 nan 0.000 0.499 109 D N 1.197 121.668 120.400 0.119 0.000 2.097 109 D HA -0.021 4.621 4.640 0.004 0.000 0.195 109 D C 1.467 177.871 176.300 0.173 0.000 0.989 109 D CA 0.994 55.059 54.000 0.109 0.000 0.827 109 D CB -0.482 40.371 40.800 0.090 0.000 0.966 109 D HN 0.456 nan 8.370 nan 0.000 0.456 110 F N 1.406 121.446 119.950 0.149 0.000 2.186 110 F HA -0.073 4.456 4.527 0.004 0.000 0.299 110 F C 2.231 178.109 175.800 0.131 0.000 1.090 110 F CA 1.317 59.443 58.000 0.211 0.000 1.307 110 F CB -0.080 39.108 39.000 0.314 0.000 1.019 110 F HN -0.102 nan 8.300 nan 0.000 0.489 111 E N -0.125 120.137 120.200 0.103 0.000 2.058 111 E HA -0.288 4.065 4.350 0.004 0.000 0.194 111 E C 2.256 178.801 176.600 -0.091 0.000 0.997 111 E CA 1.792 58.188 56.400 -0.007 0.000 0.801 111 E CB -0.190 29.565 29.700 0.091 0.000 0.746 111 E HN 0.573 nan 8.360 nan 0.000 0.450 112 Q N -0.103 119.669 119.800 -0.047 0.000 2.124 112 Q HA -0.177 4.165 4.340 0.004 0.000 0.202 112 Q C 2.354 178.261 176.000 -0.156 0.000 0.977 112 Q CA 1.076 56.841 55.803 -0.063 0.000 0.850 112 Q CB -0.117 28.613 28.738 -0.013 0.000 0.901 112 Q HN 0.272 nan 8.270 nan 0.000 0.429 113 L N 1.286 122.393 121.223 -0.193 0.000 1.989 113 L HA -0.222 4.120 4.340 0.004 0.000 0.211 113 L C 1.990 178.643 176.870 -0.362 0.000 1.071 113 L CA 1.901 56.568 54.840 -0.289 0.000 0.749 113 L CB -0.416 41.496 42.059 -0.246 0.000 0.890 113 L HN 0.159 nan 8.230 nan 0.000 0.431 114 E N -0.912 119.059 120.200 -0.382 0.000 2.070 114 E HA -0.284 4.068 4.350 0.004 0.000 0.197 114 E C 2.158 178.670 176.600 -0.147 0.000 1.004 114 E CA 1.620 57.891 56.400 -0.215 0.000 0.805 114 E CB -0.132 29.401 29.700 -0.278 0.000 0.744 114 E HN 0.585 nan 8.360 nan 0.000 0.451 115 Q N 0.105 119.815 119.800 -0.150 0.000 2.096 115 Q HA -0.157 4.185 4.340 0.004 0.000 0.204 115 Q C 2.303 178.211 176.000 -0.153 0.000 0.982 115 Q CA 1.072 56.812 55.803 -0.107 0.000 0.850 115 Q CB -0.260 28.437 28.738 -0.069 0.000 0.901 115 Q HN 0.423 nan 8.270 nan 0.000 0.422 116 I N 0.323 120.734 120.570 -0.266 0.000 2.202 116 I HA -0.270 3.902 4.170 0.004 0.000 0.242 116 I C 2.231 178.151 176.117 -0.328 0.000 1.091 116 I CA 0.898 61.952 61.300 -0.411 0.000 1.368 116 I CB -0.235 37.292 38.000 -0.789 0.000 1.058 116 I HN 0.121 nan 8.210 nan 0.000 0.410 117 L N 0.056 121.085 121.223 -0.323 0.000 2.141 117 L HA -0.158 4.184 4.340 0.004 0.000 0.209 117 L C 2.379 179.197 176.870 -0.086 0.000 1.094 117 L CA 1.227 55.914 54.840 -0.255 0.000 0.763 117 L CB -0.542 41.195 42.059 -0.536 0.000 0.908 117 L HN 0.268 nan 8.230 nan 0.000 0.437 118 E N 0.363 120.529 120.200 -0.056 0.000 2.072 118 E HA -0.148 4.205 4.350 0.004 0.000 0.190 118 E C 2.308 178.904 176.600 -0.007 0.000 0.982 118 E CA 1.071 57.473 56.400 0.003 0.000 0.803 118 E CB -0.104 29.600 29.700 0.007 0.000 0.755 118 E HN 0.468 nan 8.360 nan 0.000 0.453 119 A N 0.790 123.591 122.820 -0.033 0.000 2.014 119 A HA -0.003 4.319 4.320 0.004 0.000 0.218 119 A C 1.271 178.856 177.584 0.002 0.000 1.163 119 A CA 0.662 52.692 52.037 -0.011 0.000 0.652 119 A CB 0.033 19.027 19.000 -0.010 0.000 0.808 119 A HN 0.119 nan 8.150 nan 0.000 0.449 120 I N -0.364 120.198 120.570 -0.013 0.000 2.698 120 I HA 0.222 4.395 4.170 0.004 0.000 0.276 120 I C -2.252 173.879 176.117 0.024 0.000 1.166 120 I CA -1.562 59.751 61.300 0.021 0.000 1.101 120 I CB 2.098 40.132 38.000 0.058 0.000 1.305 120 I HN -0.029 nan 8.210 nan 0.000 0.526 121 P HA -0.112 nan 4.420 nan 0.000 0.226 121 P C 1.105 178.420 177.300 0.026 0.000 1.153 121 P CA 0.991 64.114 63.100 0.039 0.000 0.777 121 P CB 0.207 31.927 31.700 0.032 0.000 0.794 122 Q N -0.881 118.940 119.800 0.035 0.000 2.291 122 Q HA -0.010 4.333 4.340 0.004 0.000 0.205 122 Q C 0.511 176.553 176.000 0.070 0.000 0.970 122 Q CA 0.592 56.419 55.803 0.041 0.000 0.876 122 Q CB -0.843 27.923 28.738 0.046 0.000 0.935 122 Q HN 0.122 nan 8.270 nan 0.000 0.455 123 V N 2.015 121.980 119.914 0.086 0.000 2.405 123 V HA 0.078 4.200 4.120 0.004 0.000 0.264 123 V C 0.792 176.929 176.094 0.072 0.000 1.048 123 V CA 0.069 62.446 62.300 0.128 0.000 0.966 123 V CB 1.046 32.925 31.823 0.093 0.000 1.015 123 V HN 0.142 nan 8.190 nan 0.000 0.477 124 K N 3.916 124.365 120.400 0.081 0.000 2.413 124 K HA 0.274 4.596 4.320 0.004 0.000 0.204 124 K C -0.710 175.728 176.600 -0.270 0.000 1.041 124 K CA 0.131 56.289 56.287 -0.215 0.000 1.082 124 K CB 0.679 33.052 32.500 -0.211 0.000 0.871 124 K HN 0.617 nan 8.250 nan 0.000 0.535 125 Y N -0.069 120.309 120.300 0.129 0.000 2.462 125 Y HA 0.489 5.042 4.550 0.004 0.000 0.346 125 Y C 0.027 175.981 175.900 0.090 0.000 0.976 125 Y CA -0.914 57.266 58.100 0.133 0.000 1.044 125 Y CB 1.877 40.511 38.460 0.291 0.000 1.230 125 Y HN -0.227 nan 8.280 nan 0.000 0.455 126 I N 2.634 123.302 120.570 0.163 0.000 2.436 126 I HA 0.320 4.492 4.170 0.004 0.000 0.289 126 I C -1.064 175.101 176.117 0.080 0.000 1.010 126 I CA -0.661 60.672 61.300 0.054 0.000 1.098 126 I CB 1.625 39.593 38.000 -0.053 0.000 1.266 126 I HN 0.590 nan 8.210 nan 0.000 0.434 127 C N 8.291 127.647 119.300 0.094 0.000 2.258 127 C HA 0.532 4.994 4.460 0.004 0.000 0.321 127 C C -0.094 174.975 174.990 0.132 0.000 1.168 127 C CA -0.604 58.468 59.018 0.091 0.000 1.531 127 C CB -0.962 26.832 27.740 0.090 0.000 2.095 127 C HN 0.624 nan 8.230 nan 0.000 0.449 128 L N 5.531 126.863 121.223 0.182 0.000 2.260 128 L HA 0.466 4.808 4.340 0.004 0.000 0.289 128 L C -0.368 176.700 176.870 0.329 0.000 1.057 128 L CA 0.238 55.273 54.840 0.325 0.000 0.811 128 L CB 0.782 43.089 42.059 0.413 0.000 1.184 128 L HN 0.630 nan 8.230 nan 0.000 0.429 129 D N 3.519 124.045 120.400 0.210 0.000 2.686 129 D HA 0.522 5.164 4.640 0.004 0.000 0.249 129 D C -0.974 175.297 176.300 -0.048 0.000 1.260 129 D CA -0.350 53.684 54.000 0.056 0.000 0.910 129 D CB 1.937 42.765 40.800 0.046 0.000 1.323 129 D HN 0.237 nan 8.370 nan 0.000 0.561 130 V N 1.073 120.845 119.914 -0.236 0.000 2.914 130 V HA 0.865 4.987 4.120 0.004 0.000 0.314 130 V C 1.245 177.214 176.094 -0.208 0.000 1.084 130 V CA -0.224 61.914 62.300 -0.269 0.000 0.963 130 V CB 1.180 32.722 31.823 -0.468 0.000 1.025 130 V HN 0.523 nan 8.190 nan 0.000 0.432 131 A N 1.914 124.660 122.820 -0.124 0.000 1.933 131 A HA -0.032 4.291 4.320 0.004 0.000 0.218 131 A C 1.230 178.772 177.584 -0.071 0.000 1.175 131 A CA 2.143 54.135 52.037 -0.074 0.000 0.628 131 A CB -0.656 18.321 19.000 -0.038 0.000 0.814 131 A HN 1.042 nan 8.150 nan 0.000 0.444 132 N N -0.321 118.320 118.700 -0.098 0.000 2.706 132 N HA 0.370 5.112 4.740 0.004 0.000 0.240 132 N C 0.564 176.001 175.510 -0.121 0.000 1.039 132 N CA 0.263 53.299 53.050 -0.024 0.000 0.888 132 N CB 0.783 39.283 38.487 0.022 0.000 1.128 132 N HN 0.065 nan 8.380 nan 0.000 0.512 133 G N 0.928 109.622 108.800 -0.176 0.000 2.848 133 G HA2 -0.122 3.841 3.960 0.004 0.000 0.208 133 G HA3 -0.122 3.841 3.960 0.004 0.000 0.208 133 G C 0.414 175.257 174.900 -0.095 0.000 1.152 133 G CA 0.321 45.238 45.100 -0.305 0.000 0.789 133 G HN 0.569 nan 8.290 nan 0.000 0.531 134 Y N 1.579 121.894 120.300 0.024 0.000 2.546 134 Y HA 0.100 4.652 4.550 0.004 0.000 0.287 134 Y C 1.978 177.930 175.900 0.087 0.000 1.158 134 Y CA 0.176 58.310 58.100 0.057 0.000 1.307 134 Y CB 0.207 38.680 38.460 0.021 0.000 1.036 134 Y HN 0.202 nan 8.280 nan 0.000 0.532 135 S N -0.212 115.612 115.700 0.207 0.000 2.565 135 S HA 0.023 4.495 4.470 0.004 0.000 0.274 135 S C 1.153 175.875 174.600 0.204 0.000 1.309 135 S CA -0.573 57.744 58.200 0.195 0.000 1.043 135 S CB 1.615 64.929 63.200 0.190 0.000 0.939 135 S HN 0.502 nan 8.310 nan 0.000 0.504 136 E N 0.885 121.180 120.200 0.158 0.000 2.204 136 E HA -0.260 4.092 4.350 0.004 0.000 0.195 136 E C 1.605 178.291 176.600 0.144 0.000 0.990 136 E CA 1.238 57.711 56.400 0.122 0.000 0.821 136 E CB -0.258 29.495 29.700 0.088 0.000 0.750 136 E HN 0.961 nan 8.360 nan 0.000 0.477 137 H N -0.807 118.322 119.070 0.100 0.000 2.352 137 H HA -0.180 4.379 4.556 0.004 0.000 0.299 137 H C 1.636 177.069 175.328 0.175 0.000 1.097 137 H CA 2.131 58.242 56.048 0.106 0.000 1.311 137 H CB -0.277 29.535 29.762 0.083 0.000 1.377 137 H HN 0.277 nan 8.280 nan 0.000 0.504 138 F N 0.071 120.091 119.950 0.117 0.000 2.146 138 F HA -0.129 4.400 4.527 0.004 0.000 0.298 138 F C 2.258 178.100 175.800 0.071 0.000 1.096 138 F CA 1.149 59.204 58.000 0.092 0.000 1.275 138 F CB -0.754 38.294 39.000 0.080 0.000 1.008 138 F HN 0.051 nan 8.300 nan 0.000 0.480 139 V N 0.547 120.458 119.914 -0.005 0.000 2.282 139 V HA -0.338 3.784 4.120 0.004 0.000 0.249 139 V C 2.286 178.283 176.094 -0.162 0.000 1.057 139 V CA 2.455 64.677 62.300 -0.130 0.000 1.032 139 V CB -0.715 31.090 31.823 -0.031 0.000 0.645 139 V HN 0.360 nan 8.190 nan 0.000 0.447 140 E N -1.104 119.031 120.200 -0.109 0.000 2.208 140 E HA -0.170 4.182 4.350 0.004 0.000 0.193 140 E C 1.988 178.489 176.600 -0.165 0.000 0.988 140 E CA 1.054 57.377 56.400 -0.129 0.000 0.828 140 E CB -0.142 29.495 29.700 -0.105 0.000 0.763 140 E HN 0.640 nan 8.360 nan 0.000 0.478 141 F N 1.102 120.849 119.950 -0.338 0.000 2.113 141 F HA -0.191 4.339 4.527 0.004 0.000 0.297 141 F C 2.058 177.680 175.800 -0.296 0.000 1.103 141 F CA 0.944 58.750 58.000 -0.324 0.000 1.248 141 F CB -0.274 38.566 39.000 -0.266 0.000 0.999 141 F HN -0.220 nan 8.300 nan 0.000 0.475 142 V N 1.039 120.723 119.914 -0.384 0.000 2.287 142 V HA -0.353 3.769 4.120 0.004 0.000 0.248 142 V C 2.408 178.316 176.094 -0.311 0.000 1.053 142 V CA 2.320 64.374 62.300 -0.410 0.000 1.027 142 V CB -0.737 30.823 31.823 -0.438 0.000 0.646 142 V HN 0.298 nan 8.190 nan 0.000 0.447 143 K N -0.322 119.926 120.400 -0.252 0.000 2.063 143 K HA -0.232 4.091 4.320 0.004 0.000 0.208 143 K C 1.919 178.387 176.600 -0.220 0.000 1.048 143 K CA 1.858 58.029 56.287 -0.193 0.000 0.928 143 K CB -0.386 32.022 32.500 -0.153 0.000 0.713 143 K HN 0.444 nan 8.250 nan 0.000 0.442 144 D N 0.386 120.607 120.400 -0.299 0.000 2.144 144 D HA -0.114 4.528 4.640 0.004 0.000 0.199 144 D C 1.941 178.026 176.300 -0.357 0.000 0.984 144 D CA 0.817 54.610 54.000 -0.345 0.000 0.834 144 D CB -0.126 40.403 40.800 -0.452 0.000 0.955 144 D HN -0.060 nan 8.370 nan 0.000 0.465 145 V N 0.777 120.442 119.914 -0.414 0.000 2.379 145 V HA -0.192 3.931 4.120 0.004 0.000 0.245 145 V C 2.447 178.514 176.094 -0.045 0.000 1.044 145 V CA 1.263 63.451 62.300 -0.187 0.000 1.036 145 V CB -0.356 31.312 31.823 -0.258 0.000 0.664 145 V HN 0.049 nan 8.190 nan 0.000 0.453 146 R N 1.379 121.820 120.500 -0.098 0.000 2.091 146 R HA -0.212 4.131 4.340 0.004 0.000 0.238 146 R C 2.180 178.451 176.300 -0.048 0.000 1.136 146 R CA 2.214 58.289 56.100 -0.042 0.000 0.959 146 R CB -0.669 29.592 30.300 -0.065 0.000 0.856 146 R HN 0.527 nan 8.270 nan 0.000 0.437 147 K N -0.548 119.789 120.400 -0.105 0.000 2.057 147 K HA -0.158 4.164 4.320 0.004 0.000 0.206 147 K C 2.167 178.674 176.600 -0.156 0.000 1.050 147 K CA 1.489 57.708 56.287 -0.114 0.000 0.935 147 K CB -0.162 32.259 32.500 -0.132 0.000 0.715 147 K HN 0.049 nan 8.250 nan 0.000 0.439 148 R N -0.197 120.156 120.500 -0.245 0.000 2.092 148 R HA -0.036 4.307 4.340 0.004 0.000 0.231 148 R C -0.120 175.790 176.300 -0.650 0.000 1.119 148 R CA 1.368 57.172 56.100 -0.493 0.000 0.970 148 R CB 0.041 29.970 30.300 -0.619 0.000 0.864 148 R HN 0.127 nan 8.270 nan 0.000 0.440 149 F N 0.655 120.568 119.950 -0.062 0.000 2.523 149 F HA 0.406 4.936 4.527 0.004 0.000 0.322 149 F C -1.758 174.062 175.800 0.033 0.000 1.361 149 F CA -2.627 55.332 58.000 -0.069 0.000 1.151 149 F CB 1.862 40.695 39.000 -0.279 0.000 1.391 149 F HN 0.002 nan 8.300 nan 0.000 0.566 150 P HA -0.148 nan 4.420 nan 0.000 0.222 150 P C 0.876 178.249 177.300 0.122 0.000 1.147 150 P CA 1.288 64.449 63.100 0.102 0.000 0.790 150 P CB 0.419 32.150 31.700 0.051 0.000 0.780 151 Q N -2.009 117.894 119.800 0.171 0.000 2.247 151 Q HA 0.109 4.451 4.340 0.004 0.000 0.204 151 Q C -0.164 175.851 176.000 0.025 0.000 0.872 151 Q CA 0.055 55.912 55.803 0.090 0.000 0.951 151 Q CB -0.428 28.338 28.738 0.046 0.000 1.099 151 Q HN 0.420 nan 8.270 nan 0.000 0.501 152 H N -0.656 118.415 119.070 0.002 0.000 2.525 152 H HA 0.305 4.863 4.556 0.004 0.000 0.339 152 H C -0.173 175.073 175.328 -0.137 0.000 1.109 152 H CA 0.001 55.993 56.048 -0.093 0.000 1.352 152 H CB 0.996 30.690 29.762 -0.113 0.000 1.461 152 H HN -0.126 nan 8.280 nan 0.000 0.533 153 T N 3.968 118.395 114.554 -0.212 0.000 2.832 153 T HA 0.356 4.708 4.350 0.004 0.000 0.296 153 T C 0.501 175.103 174.700 -0.164 0.000 0.968 153 T CA -0.325 61.595 62.100 -0.299 0.000 1.107 153 T CB 0.159 68.613 68.868 -0.690 0.000 0.916 153 T HN 0.347 nan 8.240 nan 0.000 0.517 154 I N 3.874 124.360 120.570 -0.140 0.000 2.382 154 I HA 0.323 4.495 4.170 0.004 0.000 0.286 154 I C 0.011 176.065 176.117 -0.105 0.000 1.002 154 I CA -0.534 60.722 61.300 -0.073 0.000 1.135 154 I CB 1.308 39.282 38.000 -0.044 0.000 1.288 154 I HN 0.431 nan 8.210 nan 0.000 0.448 155 M N 5.906 125.456 119.600 -0.084 0.000 2.188 155 M HA 0.650 5.132 4.480 0.004 0.000 0.357 155 M C -0.169 176.140 176.300 0.016 0.000 1.204 155 M CA -0.174 55.073 55.300 -0.089 0.000 1.095 155 M CB 1.499 34.014 32.600 -0.143 0.000 1.604 155 M HN 0.645 nan 8.290 nan 0.000 0.464 156 A N 2.415 125.267 122.820 0.053 0.000 2.455 156 A HA 0.980 5.302 4.320 0.004 0.000 0.300 156 A C -0.463 177.253 177.584 0.221 0.000 1.040 156 A CA -0.417 51.743 52.037 0.205 0.000 0.697 156 A CB 1.676 20.760 19.000 0.140 0.000 1.265 156 A HN 0.948 nan 8.150 nan 0.000 0.407 157 G N 0.806 109.764 108.800 0.264 0.000 2.495 157 G HA2 0.518 4.481 3.960 0.004 0.000 0.294 157 G HA3 0.518 4.481 3.960 0.004 0.000 0.294 157 G C -1.976 172.827 174.900 -0.162 0.000 1.397 157 G CA -0.756 44.378 45.100 0.057 0.000 0.790 157 G HN 0.679 nan 8.290 nan 0.000 0.486 158 N N -0.917 117.679 118.700 -0.174 0.000 2.384 158 N HA 0.798 5.541 4.740 0.004 0.000 0.301 158 N C -0.013 175.455 175.510 -0.072 0.000 1.133 158 N CA -0.309 52.698 53.050 -0.071 0.000 0.853 158 N CB 2.181 40.650 38.487 -0.030 0.000 1.241 158 N HN 0.991 nan 8.380 nan 0.000 0.502 159 V N -2.081 117.795 119.914 -0.063 0.000 3.165 159 V HA 0.743 4.865 4.120 0.004 0.000 0.309 159 V C 0.082 176.177 176.094 0.002 0.000 1.267 159 V CA -0.803 61.444 62.300 -0.088 0.000 1.067 159 V CB 1.680 33.258 31.823 -0.408 0.000 1.082 159 V HN 0.413 nan 8.190 nan 0.000 0.451 160 V N -2.483 117.462 119.914 0.051 0.000 3.392 160 V HA 0.481 4.603 4.120 0.004 0.000 0.294 160 V C 0.352 176.253 176.094 -0.322 0.000 1.561 160 V CA 0.673 62.896 62.300 -0.128 0.000 1.056 160 V CB -0.469 31.262 31.823 -0.152 0.000 0.882 160 V HN 1.339 nan 8.190 nan 0.000 0.440 161 T N -3.416 111.056 114.554 -0.136 0.000 2.906 161 T HA 0.677 5.029 4.350 0.004 0.000 0.295 161 T C 1.168 175.817 174.700 -0.084 0.000 1.061 161 T CA 0.216 62.222 62.100 -0.157 0.000 1.000 161 T CB 1.636 70.478 68.868 -0.042 0.000 1.103 161 T HN 0.305 nan 8.240 nan 0.000 0.486 162 G N 1.113 109.871 108.800 -0.071 0.000 2.422 162 G HA2 -0.201 3.761 3.960 0.004 0.000 0.218 162 G HA3 -0.201 3.761 3.960 0.004 0.000 0.218 162 G C 1.359 176.239 174.900 -0.034 0.000 1.146 162 G CA 0.990 46.059 45.100 -0.051 0.000 0.769 162 G HN 0.917 nan 8.290 nan 0.000 0.547 163 E N 0.267 120.462 120.200 -0.009 0.000 2.150 163 E HA -0.099 4.253 4.350 0.004 0.000 0.193 163 E C 2.199 178.786 176.600 -0.022 0.000 0.985 163 E CA 0.786 57.186 56.400 0.001 0.000 0.814 163 E CB -0.473 29.245 29.700 0.029 0.000 0.752 163 E HN 0.320 nan 8.360 nan 0.000 0.466 164 M N 0.795 120.361 119.600 -0.056 0.000 2.287 164 M HA 0.021 4.503 4.480 0.004 0.000 0.266 164 M C 2.476 178.709 176.300 -0.111 0.000 1.079 164 M CA 0.418 55.639 55.300 -0.133 0.000 1.146 164 M CB -0.771 31.602 32.600 -0.378 0.000 1.374 164 M HN -0.008 nan 8.290 nan 0.000 0.435 165 V N 0.829 120.684 119.914 -0.097 0.000 2.282 165 V HA -0.305 3.817 4.120 0.004 0.000 0.249 165 V C 2.220 178.286 176.094 -0.047 0.000 1.057 165 V CA 1.994 64.252 62.300 -0.070 0.000 1.032 165 V CB -0.766 31.013 31.823 -0.073 0.000 0.645 165 V HN 0.493 nan 8.190 nan 0.000 0.447 166 E N -0.434 119.742 120.200 -0.040 0.000 2.047 166 E HA -0.257 4.095 4.350 0.004 0.000 0.191 166 E C 2.297 178.882 176.600 -0.024 0.000 0.987 166 E CA 1.317 57.702 56.400 -0.025 0.000 0.799 166 E CB -0.164 29.526 29.700 -0.016 0.000 0.752 166 E HN 0.703 nan 8.360 nan 0.000 0.449 167 E N 0.940 121.122 120.200 -0.029 0.000 2.058 167 E HA -0.203 4.149 4.350 0.004 0.000 0.194 167 E C 2.129 178.705 176.600 -0.040 0.000 0.997 167 E CA 0.847 57.230 56.400 -0.029 0.000 0.801 167 E CB 0.005 29.689 29.700 -0.026 0.000 0.746 167 E HN 0.180 nan 8.360 nan 0.000 0.450 168 L N 0.480 121.676 121.223 -0.046 0.000 2.056 168 L HA -0.171 4.171 4.340 0.004 0.000 0.207 168 L C 2.502 179.343 176.870 -0.047 0.000 1.078 168 L CA 0.845 55.651 54.840 -0.056 0.000 0.749 168 L CB -0.301 41.737 42.059 -0.035 0.000 0.901 168 L HN 0.250 nan 8.230 nan 0.000 0.433 169 I N -0.232 120.322 120.570 -0.027 0.000 2.252 169 I HA -0.290 3.883 4.170 0.004 0.000 0.245 169 I C 2.148 178.259 176.117 -0.010 0.000 1.102 169 I CA 1.342 62.637 61.300 -0.008 0.000 1.385 169 I CB -0.175 37.830 38.000 0.008 0.000 1.064 169 I HN 0.218 nan 8.210 nan 0.000 0.414 170 L N -0.271 120.943 121.223 -0.015 0.000 2.551 170 L HA -0.041 4.302 4.340 0.004 0.000 0.228 170 L C 1.852 178.705 176.870 -0.028 0.000 1.153 170 L CA 0.518 55.349 54.840 -0.014 0.000 0.851 170 L CB -0.357 41.696 42.059 -0.011 0.000 0.959 170 L HN 0.108 nan 8.230 nan 0.000 0.451 171 S N -0.659 115.014 115.700 -0.045 0.000 2.540 171 S HA 0.329 4.801 4.470 0.004 0.000 0.218 171 S C 1.376 175.928 174.600 -0.079 0.000 0.977 171 S CA 0.580 58.740 58.200 -0.066 0.000 0.918 171 S CB 0.953 64.101 63.200 -0.088 0.000 0.806 171 S HN 0.602 nan 8.310 nan 0.000 0.496 172 G N 0.976 109.740 108.800 -0.059 0.000 2.551 172 G HA2 0.000 3.962 3.960 0.004 0.000 0.186 172 G HA3 0.000 3.962 3.960 0.004 0.000 0.186 172 G C 0.159 175.033 174.900 -0.044 0.000 1.002 172 G CA -0.318 44.751 45.100 -0.052 0.000 0.723 172 G HN 0.680 nan 8.290 nan 0.000 0.481 173 A N 0.694 123.481 122.820 -0.055 0.000 2.425 173 A HA 0.560 4.882 4.320 0.004 0.000 0.249 173 A C 1.025 178.604 177.584 -0.008 0.000 1.084 173 A CA 0.821 52.831 52.037 -0.045 0.000 0.781 173 A CB 0.334 19.303 19.000 -0.050 0.000 1.019 173 A HN 0.175 nan 8.150 nan 0.000 0.490 174 D N 0.786 121.173 120.400 -0.022 0.000 2.216 174 D HA 0.121 4.764 4.640 0.004 0.000 0.208 174 D C 0.112 176.451 176.300 0.064 0.000 0.960 174 D CA 1.400 55.417 54.000 0.028 0.000 0.861 174 D CB 0.220 40.968 40.800 -0.086 0.000 0.985 174 D HN 0.556 nan 8.370 nan 0.000 0.493 175 I N 1.735 122.284 120.570 -0.036 0.000 2.534 175 I HA 0.191 4.363 4.170 0.004 0.000 0.288 175 I C -0.871 175.228 176.117 -0.031 0.000 1.077 175 I CA -0.761 60.527 61.300 -0.020 0.000 1.051 175 I CB 2.812 40.696 38.000 -0.194 0.000 1.234 175 I HN -0.286 nan 8.210 nan 0.000 0.425 176 I N 5.058 125.631 120.570 0.005 0.000 2.336 176 I HA 0.316 4.488 4.170 0.004 0.000 0.292 176 I C 0.134 176.247 176.117 -0.007 0.000 0.991 176 I CA -0.751 60.549 61.300 -0.001 0.000 1.227 176 I CB 1.350 39.345 38.000 -0.009 0.000 1.366 176 I HN 0.560 nan 8.210 nan 0.000 0.466 177 K N 5.319 125.716 120.400 -0.005 0.000 2.248 177 K HA 0.503 4.825 4.320 0.004 0.000 0.281 177 K C -1.120 175.476 176.600 -0.006 0.000 1.054 177 K CA -0.314 55.968 56.287 -0.010 0.000 0.903 177 K CB 0.878 33.370 32.500 -0.012 0.000 1.077 177 K HN 0.413 nan 8.250 nan 0.000 0.474 178 V N 3.337 123.251 119.914 0.001 0.000 2.384 178 V HA 0.754 4.876 4.120 0.004 0.000 0.287 178 V C 0.022 176.124 176.094 0.014 0.000 1.020 178 V CA -0.383 61.916 62.300 -0.003 0.000 0.850 178 V CB 1.217 33.036 31.823 -0.007 0.000 0.987 178 V HN 0.972 nan 8.190 nan 0.000 0.436 179 G N 5.176 113.985 108.800 0.015 0.000 2.196 179 G HA2 0.231 4.194 3.960 0.004 0.000 0.215 179 G HA3 0.231 4.194 3.960 0.004 0.000 0.215 179 G C -1.432 173.491 174.900 0.038 0.000 1.640 179 G CA -0.828 44.290 45.100 0.030 0.000 0.946 179 G HN 0.565 nan 8.290 nan 0.000 0.710 180 I N 2.445 123.045 120.570 0.050 0.000 2.448 180 I HA 0.516 4.688 4.170 0.004 0.000 0.281 180 I C 1.182 177.321 176.117 0.037 0.000 1.027 180 I CA 0.295 61.624 61.300 0.049 0.000 1.111 180 I CB 1.607 39.648 38.000 0.069 0.000 1.236 180 I HN 1.580 nan 8.210 nan 0.000 0.452 181 G N 6.800 115.614 108.800 0.024 0.000 2.179 181 G HA2 -0.183 3.780 3.960 0.004 0.000 0.260 181 G HA3 -0.183 3.780 3.960 0.004 0.000 0.260 181 G C -1.236 173.675 174.900 0.018 0.000 0.977 181 G CA 0.106 45.215 45.100 0.016 0.000 0.641 181 G HN 0.538 nan 8.290 nan 0.000 0.533 182 P HA 0.187 nan 4.420 nan 0.000 0.245 182 P C 1.334 178.666 177.300 0.054 0.000 1.206 182 P CA 1.090 64.207 63.100 0.028 0.000 0.781 182 P CB -0.005 31.711 31.700 0.027 0.000 0.994 183 G N 1.028 109.862 108.800 0.055 0.000 2.491 183 G HA2 0.168 4.131 3.960 0.004 0.000 0.242 183 G HA3 0.168 4.131 3.960 0.004 0.000 0.242 183 G C 1.246 176.193 174.900 0.078 0.000 1.266 183 G CA 0.241 45.387 45.100 0.076 0.000 0.844 183 G HN 0.174 nan 8.290 nan 0.000 0.571 184 S N 0.010 115.784 115.700 0.123 0.000 2.400 184 S HA -0.186 4.287 4.470 0.004 0.000 0.232 184 S C 1.738 176.399 174.600 0.101 0.000 1.025 184 S CA 1.683 59.965 58.200 0.138 0.000 0.993 184 S CB -0.324 63.002 63.200 0.210 0.000 0.808 184 S HN 1.243 nan 8.310 nan 0.000 0.478 185 V N -1.757 118.183 119.914 0.043 0.000 3.214 185 V HA 0.458 4.581 4.120 0.004 0.000 0.330 185 V C 0.657 176.715 176.094 -0.061 0.000 1.403 185 V CA -0.979 61.283 62.300 -0.064 0.000 1.143 185 V CB -1.254 30.395 31.823 -0.289 0.000 1.098 185 V HN 0.576 nan 8.190 nan 0.000 0.463 186 C N 2.500 121.789 119.300 -0.019 0.000 2.536 186 C HA 0.618 5.080 4.460 0.004 0.000 0.396 186 C C 1.833 176.816 174.990 -0.012 0.000 1.279 186 C CA 0.948 59.957 59.018 -0.015 0.000 2.148 186 C CB 0.962 28.704 27.740 0.002 0.000 2.584 186 C HN 0.792 nan 8.230 nan 0.000 0.579 187 T N 0.397 114.941 114.554 -0.017 0.000 3.091 187 T HA 0.076 4.428 4.350 0.004 0.000 0.277 187 T C 1.176 175.867 174.700 -0.015 0.000 0.996 187 T CA 0.404 62.494 62.100 -0.016 0.000 0.897 187 T CB -0.184 68.672 68.868 -0.021 0.000 1.109 187 T HN 0.680 nan 8.240 nan 0.000 0.534 188 T N 2.656 117.202 114.554 -0.012 0.000 2.665 188 T HA -0.134 4.218 4.350 0.004 0.000 0.268 188 T C 2.063 176.755 174.700 -0.012 0.000 1.035 188 T CA 1.558 63.651 62.100 -0.011 0.000 1.151 188 T CB -0.213 68.651 68.868 -0.007 0.000 0.862 188 T HN 0.453 nan 8.240 nan 0.000 0.438 189 R N 0.697 121.190 120.500 -0.011 0.000 2.091 189 R HA -0.057 4.285 4.340 0.004 0.000 0.238 189 R C 2.590 178.880 176.300 -0.017 0.000 1.136 189 R CA 1.333 57.425 56.100 -0.014 0.000 0.959 189 R CB -0.189 30.103 30.300 -0.014 0.000 0.856 189 R HN 0.348 nan 8.270 nan 0.000 0.437 190 K N 0.727 121.118 120.400 -0.016 0.000 2.103 190 K HA -0.100 4.223 4.320 0.004 0.000 0.204 190 K C 1.535 178.125 176.600 -0.017 0.000 1.052 190 K CA 1.054 57.331 56.287 -0.017 0.000 0.945 190 K CB 0.268 32.759 32.500 -0.015 0.000 0.722 190 K HN -0.089 nan 8.250 nan 0.000 0.443 191 K N -0.065 120.325 120.400 -0.018 0.000 2.228 191 K HA -0.029 4.293 4.320 0.004 0.000 0.202 191 K C 1.939 178.529 176.600 -0.016 0.000 1.051 191 K CA 1.610 57.886 56.287 -0.018 0.000 0.960 191 K CB 0.254 32.743 32.500 -0.019 0.000 0.743 191 K HN 0.464 nan 8.250 nan 0.000 0.458 192 T N -4.979 109.565 114.554 -0.017 0.000 2.954 192 T HA 0.231 4.583 4.350 0.004 0.000 0.252 192 T C 1.408 176.096 174.700 -0.021 0.000 0.983 192 T CA 0.793 62.882 62.100 -0.018 0.000 0.941 192 T CB 0.552 69.410 68.868 -0.017 0.000 1.141 192 T HN 0.208 nan 8.240 nan 0.000 0.500 193 G N 1.243 110.030 108.800 -0.022 0.000 2.184 193 G HA2 -0.227 3.735 3.960 0.004 0.000 0.264 193 G HA3 -0.227 3.735 3.960 0.004 0.000 0.264 193 G C 0.070 174.953 174.900 -0.029 0.000 0.975 193 G CA 0.183 45.267 45.100 -0.026 0.000 0.642 193 G HN 0.822 nan 8.290 nan 0.000 0.536 194 V N 0.477 120.374 119.914 -0.027 0.000 2.509 194 V HA 0.817 4.939 4.120 0.004 0.000 0.284 194 V C 0.926 177.013 176.094 -0.012 0.000 1.047 194 V CA 0.832 63.115 62.300 -0.029 0.000 0.952 194 V CB 1.105 32.903 31.823 -0.042 0.000 0.988 194 V HN 1.538 nan 8.190 nan 0.000 0.469 195 G N 3.271 112.074 108.800 0.006 0.000 2.317 195 G HA2 0.418 4.380 3.960 0.004 0.000 0.293 195 G HA3 0.418 4.380 3.960 0.004 0.000 0.293 195 G C -2.257 172.715 174.900 0.119 0.000 1.287 195 G CA -0.507 44.622 45.100 0.048 0.000 0.850 195 G HN 0.550 nan 8.290 nan 0.000 0.515 196 Y N 0.111 120.382 120.300 -0.048 0.000 2.436 196 Y HA 0.536 5.088 4.550 0.004 0.000 0.327 196 Y C -2.433 173.420 175.900 -0.078 0.000 1.138 196 Y CA -1.227 56.841 58.100 -0.053 0.000 1.042 196 Y CB 2.707 41.148 38.460 -0.032 0.000 1.302 196 Y HN 0.507 nan 8.280 nan 0.000 0.439 197 P HA 0.029 nan 4.420 nan 0.000 0.264 197 P C 0.022 177.279 177.300 -0.071 0.000 1.193 197 P CA 0.285 63.319 63.100 -0.110 0.000 0.763 197 P CB 1.072 32.664 31.700 -0.179 0.000 0.810 198 Q N 3.464 123.138 119.800 -0.211 0.000 2.119 198 Q HA -0.153 4.189 4.340 0.004 0.000 0.201 198 Q C 1.522 177.334 176.000 -0.312 0.000 0.972 198 Q CA 1.577 57.225 55.803 -0.258 0.000 0.847 198 Q CB -0.886 27.608 28.738 -0.405 0.000 0.903 198 Q HN 0.404 nan 8.270 nan 0.000 0.433 199 L N -0.380 120.547 121.223 -0.493 0.000 2.056 199 L HA -0.073 4.269 4.340 0.004 0.000 0.207 199 L C 2.100 178.910 176.870 -0.101 0.000 1.078 199 L CA 1.950 56.589 54.840 -0.334 0.000 0.749 199 L CB -0.797 41.032 42.059 -0.384 0.000 0.901 199 L HN 0.126 nan 8.230 nan 0.000 0.433 200 S N -0.223 115.436 115.700 -0.068 0.000 2.368 200 S HA -0.160 4.313 4.470 0.004 0.000 0.225 200 S C 2.102 176.788 174.600 0.142 0.000 1.030 200 S CA 1.075 59.309 58.200 0.056 0.000 0.999 200 S CB -0.585 62.653 63.200 0.063 0.000 0.844 200 S HN 0.681 nan 8.310 nan 0.000 0.459 201 A N 1.221 124.139 122.820 0.162 0.000 1.883 201 A HA -0.095 4.227 4.320 0.004 0.000 0.217 201 A C 2.344 179.919 177.584 -0.015 0.000 1.186 201 A CA 1.786 53.839 52.037 0.027 0.000 0.624 201 A CB -1.084 17.928 19.000 0.020 0.000 0.822 201 A HN 0.341 nan 8.150 nan 0.000 0.444 202 V N 0.006 119.928 119.914 0.015 0.000 2.287 202 V HA -0.380 3.742 4.120 0.004 0.000 0.248 202 V C 2.681 178.802 176.094 0.045 0.000 1.053 202 V CA 2.482 64.806 62.300 0.041 0.000 1.027 202 V CB -0.797 31.088 31.823 0.103 0.000 0.646 202 V HN 0.597 nan 8.190 nan 0.000 0.447 203 M N -0.456 119.187 119.600 0.072 0.000 2.065 203 M HA -0.254 4.229 4.480 0.004 0.000 0.259 203 M C 2.313 178.634 176.300 0.036 0.000 1.069 203 M CA 2.444 57.795 55.300 0.085 0.000 1.110 203 M CB -0.617 32.049 32.600 0.110 0.000 1.328 203 M HN 0.428 nan 8.290 nan 0.000 0.405 204 E N 0.024 120.239 120.200 0.025 0.000 2.051 204 E HA -0.210 4.143 4.350 0.004 0.000 0.192 204 E C 1.963 178.531 176.600 -0.053 0.000 0.991 204 E CA 1.832 58.229 56.400 -0.004 0.000 0.799 204 E CB 0.014 29.710 29.700 -0.007 0.000 0.748 204 E HN 0.573 nan 8.360 nan 0.000 0.449 205 C N 0.448 119.702 119.300 -0.077 0.000 2.435 205 C HA 0.075 4.537 4.460 0.004 0.000 0.279 205 C C 2.814 177.706 174.990 -0.165 0.000 1.321 205 C CA 0.616 59.571 59.018 -0.105 0.000 1.752 205 C CB -0.961 26.723 27.740 -0.094 0.000 1.959 205 C HN 0.611 nan 8.230 nan 0.000 0.500 206 A N 1.134 123.840 122.820 -0.190 0.000 1.877 206 A HA -0.186 4.136 4.320 0.004 0.000 0.216 206 A C 1.801 179.089 177.584 -0.494 0.000 1.186 206 A CA 2.114 53.884 52.037 -0.446 0.000 0.620 206 A CB -0.623 18.247 19.000 -0.215 0.000 0.822 206 A HN 0.493 nan 8.150 nan 0.000 0.443 207 D N 0.149 120.444 120.400 -0.175 0.000 2.104 207 D HA -0.078 4.564 4.640 0.004 0.000 0.194 207 D C 2.257 178.516 176.300 -0.067 0.000 0.994 207 D CA 1.640 55.600 54.000 -0.066 0.000 0.830 207 D CB -0.533 40.267 40.800 -0.001 0.000 0.959 207 D HN 0.411 nan 8.370 nan 0.000 0.452 208 A N 1.026 123.797 122.820 -0.081 0.000 1.883 208 A HA -0.091 4.231 4.320 0.004 0.000 0.217 208 A C 2.316 179.860 177.584 -0.067 0.000 1.186 208 A CA 2.531 54.533 52.037 -0.058 0.000 0.624 208 A CB -0.804 18.162 19.000 -0.057 0.000 0.822 208 A HN 0.251 nan 8.150 nan 0.000 0.444 209 A N -0.809 121.932 122.820 -0.132 0.000 1.873 209 A HA -0.159 4.163 4.320 0.004 0.000 0.215 209 A C 1.919 179.489 177.584 -0.023 0.000 1.186 209 A CA 1.581 53.557 52.037 -0.101 0.000 0.616 209 A CB -1.038 17.878 19.000 -0.140 0.000 0.823 209 A HN 0.763 nan 8.150 nan 0.000 0.442 210 H N -1.115 117.914 119.070 -0.068 0.000 2.457 210 H HA -0.039 4.520 4.556 0.004 0.000 0.294 210 H C 2.292 177.589 175.328 -0.051 0.000 1.064 210 H CA 0.190 56.186 56.048 -0.088 0.000 1.330 210 H CB -0.008 29.718 29.762 -0.059 0.000 1.395 210 H HN 0.552 nan 8.280 nan 0.000 0.541 211 G N 0.620 109.470 108.800 0.083 0.000 2.448 211 G HA2 -0.175 3.787 3.960 0.004 0.000 0.219 211 G HA3 -0.175 3.787 3.960 0.004 0.000 0.219 211 G C 1.294 176.213 174.900 0.031 0.000 1.127 211 G CA 0.480 45.607 45.100 0.046 0.000 0.766 211 G HN 0.290 nan 8.290 nan 0.000 0.552 212 L N -0.920 120.320 121.223 0.027 0.000 2.667 212 L HA 0.275 4.617 4.340 0.004 0.000 0.232 212 L C 0.781 177.669 176.870 0.030 0.000 1.138 212 L CA -0.152 54.703 54.840 0.024 0.000 0.921 212 L CB 0.207 42.277 42.059 0.018 0.000 1.180 212 L HN 0.125 nan 8.230 nan 0.000 0.487 213 K N 0.224 120.637 120.400 0.021 0.000 3.069 213 K HA -0.174 4.148 4.320 0.004 0.000 0.267 213 K C 0.647 177.242 176.600 -0.010 0.000 1.082 213 K CA 0.440 56.727 56.287 -0.001 0.000 0.782 213 K CB -1.722 30.798 32.500 0.033 0.000 1.230 213 K HN 0.543 nan 8.250 nan 0.000 0.488 214 G N -0.593 108.197 108.800 -0.017 0.000 2.568 214 G HA2 0.589 4.551 3.960 0.004 0.000 0.293 214 G HA3 0.589 4.551 3.960 0.004 0.000 0.293 214 G C -0.739 174.046 174.900 -0.192 0.000 1.347 214 G CA -0.496 44.628 45.100 0.039 0.000 1.039 214 G HN 0.275 nan 8.290 nan 0.000 0.523 215 H N -1.936 117.211 119.070 0.129 0.000 2.946 215 H HA 0.607 5.165 4.556 0.004 0.000 0.365 215 H C -0.181 175.190 175.328 0.072 0.000 1.197 215 H CA -0.529 55.588 56.048 0.115 0.000 1.131 215 H CB 2.133 31.935 29.762 0.068 0.000 1.849 215 H HN 0.667 nan 8.280 nan 0.000 0.555 216 I N -1.044 119.651 120.570 0.208 0.000 2.934 216 I HA 0.644 4.816 4.170 0.004 0.000 0.306 216 I C -1.303 174.937 176.117 0.206 0.000 1.110 216 I CA -1.071 60.304 61.300 0.125 0.000 1.019 216 I CB 2.360 40.377 38.000 0.028 0.000 1.227 216 I HN 0.407 nan 8.210 nan 0.000 0.434 217 I N 2.801 123.437 120.570 0.109 0.000 2.389 217 I HA 0.260 4.432 4.170 0.004 0.000 0.288 217 I C 0.122 176.279 176.117 0.067 0.000 0.999 217 I CA -0.496 60.866 61.300 0.103 0.000 1.129 217 I CB 1.933 39.919 38.000 -0.023 0.000 1.288 217 I HN 0.656 nan 8.210 nan 0.000 0.444 218 S N 4.459 120.203 115.700 0.074 0.000 2.414 218 S HA 0.074 4.547 4.470 0.004 0.000 0.290 218 S C -0.400 174.235 174.600 0.059 0.000 1.160 218 S CA -0.297 57.944 58.200 0.068 0.000 1.069 218 S CB -0.145 63.107 63.200 0.086 0.000 1.012 218 S HN 0.527 nan 8.310 nan 0.000 0.510 219 D N 3.977 124.413 120.400 0.060 0.000 2.460 219 D HA 0.594 5.236 4.640 0.004 0.000 0.232 219 D C 0.229 176.575 176.300 0.077 0.000 1.079 219 D CA 0.731 54.763 54.000 0.054 0.000 0.864 219 D CB 0.379 41.198 40.800 0.032 0.000 1.048 219 D HN 0.903 nan 8.370 nan 0.000 0.523 220 G N 1.557 110.415 108.800 0.096 0.000 2.629 220 G HA2 0.426 4.388 3.960 0.004 0.000 0.686 220 G HA3 0.426 4.388 3.960 0.004 0.000 0.686 220 G C 0.659 175.665 174.900 0.177 0.000 1.232 220 G CA -0.004 45.164 45.100 0.114 0.000 0.803 220 G HN 1.334 nan 8.290 nan 0.000 0.638 221 G N -1.910 106.994 108.800 0.174 0.000 2.195 221 G HA2 -0.055 3.907 3.960 0.004 0.000 0.246 221 G HA3 -0.055 3.907 3.960 0.004 0.000 0.246 221 G C 0.886 175.963 174.900 0.295 0.000 0.984 221 G CA 0.844 46.087 45.100 0.238 0.000 0.633 221 G HN 1.963 nan 8.290 nan 0.000 0.525 222 C N 2.190 121.582 119.300 0.152 0.000 2.499 222 C HA 0.647 5.109 4.460 0.004 0.000 0.386 222 C C 1.690 176.678 174.990 -0.003 0.000 1.293 222 C CA 0.527 59.522 59.018 -0.039 0.000 1.884 222 C CB 0.830 28.469 27.740 -0.169 0.000 2.509 222 C HN 0.893 nan 8.230 nan 0.000 0.566 223 S N 0.170 115.864 115.700 -0.010 0.000 2.666 223 S HA 0.276 4.748 4.470 0.004 0.000 0.239 223 S C 0.072 174.663 174.600 -0.015 0.000 1.031 223 S CA -0.165 58.038 58.200 0.005 0.000 1.015 223 S CB -0.359 62.863 63.200 0.037 0.000 0.981 223 S HN 0.991 nan 8.310 nan 0.000 0.547 224 C N -1.782 117.492 119.300 -0.044 0.000 3.311 224 C HA 0.700 5.163 4.460 0.004 0.000 0.325 224 C C -2.557 172.395 174.990 -0.062 0.000 1.352 224 C CA -1.420 57.575 59.018 -0.038 0.000 1.308 224 C CB 0.787 28.514 27.740 -0.022 0.000 1.619 224 C HN 0.040 nan 8.230 nan 0.000 0.469 225 P HA 0.075 nan 4.420 nan 0.000 0.220 225 P C 1.673 178.949 177.300 -0.039 0.000 1.148 225 P CA 2.419 65.498 63.100 -0.034 0.000 0.803 225 P CB -0.067 31.627 31.700 -0.011 0.000 0.782 226 G N -0.011 108.767 108.800 -0.037 0.000 2.422 226 G HA2 -0.246 3.716 3.960 0.004 0.000 0.218 226 G HA3 -0.246 3.716 3.960 0.004 0.000 0.218 226 G C 1.214 176.051 174.900 -0.105 0.000 1.146 226 G CA 0.814 45.894 45.100 -0.032 0.000 0.769 226 G HN 0.173 nan 8.290 nan 0.000 0.547 227 D N 0.359 120.633 120.400 -0.211 0.000 2.097 227 D HA -0.105 4.537 4.640 0.004 0.000 0.195 227 D C 2.810 178.719 176.300 -0.652 0.000 0.989 227 D CA 0.915 54.584 54.000 -0.551 0.000 0.827 227 D CB -0.571 39.887 40.800 -0.570 0.000 0.966 227 D HN 0.203 nan 8.370 nan 0.000 0.456 228 V N 1.553 121.243 119.914 -0.375 0.000 2.287 228 V HA -0.279 3.844 4.120 0.004 0.000 0.248 228 V C 2.560 178.541 176.094 -0.187 0.000 1.053 228 V CA 1.979 64.090 62.300 -0.315 0.000 1.027 228 V CB -0.951 30.787 31.823 -0.143 0.000 0.646 228 V HN 0.200 nan 8.190 nan 0.000 0.447 229 A N -0.190 122.630 122.820 0.001 0.000 1.902 229 A HA -0.251 4.071 4.320 0.004 0.000 0.217 229 A C 2.290 179.974 177.584 0.168 0.000 1.181 229 A CA 2.098 54.234 52.037 0.165 0.000 0.623 229 A CB -0.469 18.608 19.000 0.128 0.000 0.818 229 A HN 0.568 nan 8.150 nan 0.000 0.443 230 K N -0.208 120.244 120.400 0.088 0.000 2.057 230 K HA -0.064 4.258 4.320 0.004 0.000 0.207 230 K C 2.285 179.076 176.600 0.319 0.000 1.049 230 K CA 1.176 57.632 56.287 0.280 0.000 0.931 230 K CB -0.343 32.289 32.500 0.220 0.000 0.714 230 K HN 0.448 nan 8.250 nan 0.000 0.440 231 A N 0.856 123.710 122.820 0.055 0.000 1.877 231 A HA -0.144 4.178 4.320 0.004 0.000 0.216 231 A C 1.918 179.580 177.584 0.131 0.000 1.186 231 A CA 1.317 53.427 52.037 0.121 0.000 0.620 231 A CB -0.676 18.248 19.000 -0.127 0.000 0.822 231 A HN 0.172 nan 8.150 nan 0.000 0.443 232 F N 0.439 120.473 119.950 0.140 0.000 2.134 232 F HA -0.003 4.526 4.527 0.004 0.000 0.299 232 F C 2.658 178.541 175.800 0.139 0.000 1.097 232 F CA 0.775 58.852 58.000 0.128 0.000 1.264 232 F CB -1.125 37.924 39.000 0.081 0.000 1.001 232 F HN 0.265 nan 8.300 nan 0.000 0.479 233 G N -0.618 108.386 108.800 0.339 0.000 2.450 233 G HA2 -0.163 3.799 3.960 0.004 0.000 0.220 233 G HA3 -0.163 3.799 3.960 0.004 0.000 0.220 233 G C 1.762 176.789 174.900 0.212 0.000 1.130 233 G CA 0.737 45.949 45.100 0.187 0.000 0.760 233 G HN 0.449 nan 8.290 nan 0.000 0.557 234 A N -0.551 122.518 122.820 0.415 0.000 2.235 234 A HA 0.469 4.792 4.320 0.004 0.000 0.208 234 A C 1.909 179.658 177.584 0.275 0.000 1.172 234 A CA 1.358 53.648 52.037 0.422 0.000 0.786 234 A CB -0.332 18.924 19.000 0.425 0.000 0.804 234 A HN 1.584 nan 8.150 nan 0.000 0.479 235 G N -2.341 106.623 108.800 0.274 0.000 2.168 235 G HA2 0.175 4.137 3.960 0.004 0.000 0.197 235 G HA3 0.175 4.137 3.960 0.004 0.000 0.197 235 G C 0.349 175.445 174.900 0.326 0.000 0.997 235 G CA 0.012 45.290 45.100 0.296 0.000 0.658 235 G HN 1.497 nan 8.290 nan 0.000 0.513 236 A N 0.449 123.442 122.820 0.288 0.000 2.520 236 A HA 0.494 4.816 4.320 0.004 0.000 0.245 236 A C 1.270 179.097 177.584 0.404 0.000 1.072 236 A CA 0.963 53.161 52.037 0.269 0.000 0.761 236 A CB 0.267 19.354 19.000 0.145 0.000 1.004 236 A HN 0.265 nan 8.150 nan 0.000 0.499 237 D N 1.189 121.795 120.400 0.342 0.000 2.137 237 D HA 0.040 4.683 4.640 0.004 0.000 0.202 237 D C -0.152 176.256 176.300 0.180 0.000 0.970 237 D CA 1.536 55.679 54.000 0.237 0.000 0.837 237 D CB 0.063 40.846 40.800 -0.028 0.000 0.981 237 D HN 0.570 nan 8.370 nan 0.000 0.475 238 F N -0.286 119.839 119.950 0.292 0.000 2.593 238 F HA 0.423 4.952 4.527 0.003 0.000 0.320 238 F C -0.129 175.692 175.800 0.034 0.000 1.060 238 F CA -1.090 57.056 58.000 0.244 0.000 0.940 238 F CB 2.172 41.175 39.000 0.005 0.000 1.268 238 F HN -0.431 nan 8.300 nan 0.000 0.475 239 V N 2.926 122.919 119.914 0.130 0.000 2.588 239 V HA 0.426 4.548 4.120 0.004 0.000 0.304 239 V C -0.581 175.530 176.094 0.027 0.000 1.042 239 V CA -0.749 61.489 62.300 -0.104 0.000 0.877 239 V CB 1.909 33.444 31.823 -0.480 0.000 0.996 239 V HN 0.784 nan 8.190 nan 0.000 0.425 240 M N 6.024 125.637 119.600 0.021 0.000 2.268 240 M HA 0.669 5.151 4.480 0.004 0.000 0.344 240 M C -1.869 174.452 176.300 0.035 0.000 1.106 240 M CA -0.474 54.849 55.300 0.038 0.000 1.010 240 M CB 1.289 33.906 32.600 0.029 0.000 1.649 240 M HN 0.546 nan 8.290 nan 0.000 0.443 241 L N 4.707 125.955 121.223 0.043 0.000 2.356 241 L HA 0.571 4.913 4.340 0.004 0.000 0.277 241 L C 0.546 177.445 176.870 0.048 0.000 0.996 241 L CA -0.562 54.297 54.840 0.033 0.000 0.822 241 L CB 1.719 43.783 42.059 0.010 0.000 1.256 241 L HN 0.993 nan 8.230 nan 0.000 0.413 242 G N 1.495 110.338 108.800 0.072 0.000 2.728 242 G HA2 0.083 4.045 3.960 0.004 0.000 0.223 242 G HA3 0.083 4.045 3.960 0.004 0.000 0.223 242 G C 1.242 176.089 174.900 -0.088 0.000 1.379 242 G CA 0.722 45.887 45.100 0.108 0.000 0.870 242 G HN 0.739 nan 8.290 nan 0.000 0.591 243 G N 0.863 109.628 108.800 -0.057 0.000 2.442 243 G HA2 -0.223 3.740 3.960 0.004 0.000 0.219 243 G HA3 -0.223 3.740 3.960 0.004 0.000 0.219 243 G C 1.880 176.624 174.900 -0.260 0.000 1.141 243 G CA 1.087 45.979 45.100 -0.347 0.000 0.763 243 G HN 0.367 nan 8.290 nan 0.000 0.554 244 M N -0.257 119.282 119.600 -0.101 0.000 2.358 244 M HA 0.098 4.580 4.480 0.004 0.000 0.264 244 M C 1.980 178.292 176.300 0.019 0.000 1.064 244 M CA 1.004 56.277 55.300 -0.044 0.000 1.093 244 M CB -0.098 32.489 32.600 -0.022 0.000 1.401 244 M HN 0.165 nan 8.290 nan 0.000 0.440 245 L N -1.178 120.027 121.223 -0.030 0.000 2.616 245 L HA 0.304 4.646 4.340 0.004 0.000 0.229 245 L C 1.104 178.017 176.870 0.071 0.000 1.110 245 L CA -0.723 54.145 54.840 0.047 0.000 0.884 245 L CB -0.308 41.738 42.059 -0.021 0.000 1.115 245 L HN 0.067 nan 8.230 nan 0.000 0.481 246 A N 0.040 122.704 122.820 -0.259 0.000 2.366 246 A HA 0.479 4.801 4.320 0.004 0.000 0.249 246 A C 1.392 178.802 177.584 -0.290 0.000 1.084 246 A CA 0.621 52.413 52.037 -0.409 0.000 0.794 246 A CB 0.018 18.300 19.000 -1.196 0.000 1.034 246 A HN 0.477 nan 8.150 nan 0.000 0.491 247 G N -0.114 108.580 108.800 -0.177 0.000 2.159 247 G HA2 -0.205 3.757 3.960 0.004 0.000 0.256 247 G HA3 -0.205 3.757 3.960 0.004 0.000 0.256 247 G C 0.065 174.791 174.900 -0.291 0.000 0.977 247 G CA 0.892 45.893 45.100 -0.166 0.000 0.652 247 G HN 1.165 nan 8.290 nan 0.000 0.531 248 H N -0.346 118.683 119.070 -0.068 0.000 2.517 248 H HA 0.633 5.192 4.556 0.005 0.000 0.346 248 H C 1.756 177.150 175.328 0.109 0.000 1.222 248 H CA 0.141 56.116 56.048 -0.121 0.000 1.314 248 H CB 1.144 30.850 29.762 -0.093 0.000 1.609 248 H HN 0.048 nan 8.280 nan 0.000 0.571 249 S N 0.422 116.296 115.700 0.290 0.000 2.387 249 S HA -0.205 4.268 4.470 0.004 0.000 0.230 249 S C 1.343 176.086 174.600 0.240 0.000 1.035 249 S CA 1.863 60.277 58.200 0.357 0.000 1.014 249 S CB -0.173 63.199 63.200 0.287 0.000 0.836 249 S HN 0.607 nan 8.310 nan 0.000 0.466 250 E N 1.148 121.462 120.200 0.191 0.000 2.385 250 E HA 0.165 4.518 4.350 0.004 0.000 0.194 250 E C 0.519 177.203 176.600 0.140 0.000 1.013 250 E CA -0.027 56.459 56.400 0.144 0.000 0.866 250 E CB 0.099 29.858 29.700 0.099 0.000 0.832 250 E HN 0.275 nan 8.360 nan 0.000 0.500 251 S N 0.444 116.240 115.700 0.159 0.000 2.585 251 S HA 0.418 4.891 4.470 0.004 0.000 0.273 251 S C 0.788 175.467 174.600 0.131 0.000 1.339 251 S CA -0.291 57.987 58.200 0.130 0.000 1.028 251 S CB 1.086 64.356 63.200 0.115 0.000 0.906 251 S HN 0.310 nan 8.310 nan 0.000 0.528 252 G N -0.093 108.770 108.800 0.106 0.000 2.516 252 G HA2 0.553 4.516 3.960 0.004 0.000 0.276 252 G HA3 0.553 4.516 3.960 0.004 0.000 0.276 252 G C 0.358 175.322 174.900 0.107 0.000 1.390 252 G CA -0.194 44.965 45.100 0.098 0.000 1.050 252 G HN 1.480 nan 8.290 nan 0.000 0.519 253 G N -1.484 107.385 108.800 0.116 0.000 3.039 253 G HA2 0.154 4.117 3.960 0.004 0.000 0.686 253 G HA3 0.154 4.117 3.960 0.004 0.000 0.686 253 G C -0.279 174.704 174.900 0.139 0.000 1.066 253 G CA 0.234 45.431 45.100 0.163 0.000 0.774 253 G HN 0.866 nan 8.290 nan 0.000 0.591 254 E N -0.039 120.237 120.200 0.127 0.000 2.502 254 E HA 0.305 4.658 4.350 0.004 0.000 0.261 254 E C 0.601 177.252 176.600 0.085 0.000 0.974 254 E CA -0.343 56.107 56.400 0.084 0.000 0.936 254 E CB 0.577 30.314 29.700 0.061 0.000 0.926 254 E HN 0.898 nan 8.360 nan 0.000 0.459 255 L N 5.999 127.249 121.223 0.045 0.000 2.281 255 L HA 0.392 4.734 4.340 0.004 0.000 0.285 255 L C -0.884 175.999 176.870 0.021 0.000 1.074 255 L CA 0.255 55.100 54.840 0.008 0.000 0.817 255 L CB 0.456 42.462 42.059 -0.088 0.000 1.168 255 L HN 0.554 nan 8.230 nan 0.000 0.434 256 I N 4.958 125.569 120.570 0.069 0.000 2.418 256 I HA 0.330 4.502 4.170 0.004 0.000 0.287 256 I C -0.558 175.638 176.117 0.131 0.000 1.008 256 I CA -0.511 60.843 61.300 0.091 0.000 1.104 256 I CB 1.641 39.706 38.000 0.109 0.000 1.264 256 I HN 0.574 nan 8.210 nan 0.000 0.438 257 E N 7.383 127.628 120.200 0.075 0.000 2.102 257 E HA 0.444 4.797 4.350 0.004 0.000 0.263 257 E C -0.908 175.747 176.600 0.092 0.000 0.894 257 E CA -0.746 55.695 56.400 0.069 0.000 0.746 257 E CB 1.420 31.121 29.700 0.002 0.000 1.129 257 E HN 0.514 nan 8.360 nan 0.000 0.416 258 R N 1.814 122.411 120.500 0.162 0.000 2.673 258 R HA 0.401 4.743 4.340 0.004 0.000 0.281 258 R C -0.921 175.467 176.300 0.147 0.000 0.991 258 R CA -0.831 55.344 56.100 0.125 0.000 0.896 258 R CB 1.101 31.457 30.300 0.093 0.000 1.201 258 R HN 0.170 nan 8.270 nan 0.000 0.457 259 D N 1.325 121.776 120.400 0.086 0.000 2.772 259 D HA -0.174 4.468 4.640 0.004 0.000 0.233 259 D C 0.857 177.196 176.300 0.066 0.000 1.143 259 D CA 1.935 55.980 54.000 0.076 0.000 0.700 259 D CB -1.161 39.699 40.800 0.100 0.000 1.076 259 D HN 1.155 nan 8.370 nan 0.000 0.430 260 G N -0.505 108.322 108.800 0.045 0.000 2.180 260 G HA2 -0.379 3.583 3.960 0.004 0.000 0.263 260 G HA3 -0.379 3.583 3.960 0.004 0.000 0.263 260 G C 0.283 175.182 174.900 -0.001 0.000 0.989 260 G CA 1.216 46.328 45.100 0.020 0.000 0.692 260 G HN 0.523 nan 8.290 nan 0.000 0.526 261 K N -0.555 119.847 120.400 0.004 0.000 2.395 261 K HA 0.612 4.935 4.320 0.004 0.000 0.247 261 K C -0.217 176.266 176.600 -0.196 0.000 0.973 261 K CA -0.925 55.284 56.287 -0.129 0.000 0.828 261 K CB 1.806 34.187 32.500 -0.198 0.000 1.272 261 K HN 0.086 nan 8.250 nan 0.000 0.439 262 K N 1.708 121.913 120.400 -0.325 0.000 2.182 262 K HA 0.424 4.746 4.320 0.004 0.000 0.262 262 K C -1.250 175.116 176.600 -0.390 0.000 0.957 262 K CA -0.624 55.523 56.287 -0.233 0.000 0.842 262 K CB 1.056 33.459 32.500 -0.161 0.000 1.099 262 K HN 0.402 nan 8.250 nan 0.000 0.438 263 Y N 0.325 120.659 120.300 0.057 0.000 2.581 263 Y HA 0.412 4.962 4.550 -0.000 0.000 0.345 263 Y C -0.262 175.695 175.900 0.095 0.000 1.036 263 Y CA -1.093 57.061 58.100 0.089 0.000 1.042 263 Y CB 2.011 40.507 38.460 0.061 0.000 1.289 263 Y HN 0.189 nan 8.280 nan 0.000 0.471 264 K N 1.917 122.496 120.400 0.297 0.000 2.324 264 K HA 0.522 4.844 4.320 0.004 0.000 0.253 264 K C -1.228 175.506 176.600 0.223 0.000 0.932 264 K CA -0.773 55.650 56.287 0.227 0.000 0.799 264 K CB 2.090 34.722 32.500 0.219 0.000 1.154 264 K HN 0.538 nan 8.250 nan 0.000 0.425 265 L N 2.792 124.140 121.223 0.208 0.000 2.461 265 L HA 0.242 4.584 4.340 0.004 0.000 0.272 265 L C -0.317 176.742 176.870 0.315 0.000 1.197 265 L CA 0.105 55.095 54.840 0.250 0.000 0.836 265 L CB 0.034 42.248 42.059 0.258 0.000 1.105 265 L HN 0.478 nan 8.230 nan 0.000 0.477 266 F N 4.086 124.107 119.950 0.119 0.000 2.588 266 F HA 0.559 5.088 4.527 0.002 0.000 0.314 266 F C -1.118 174.720 175.800 0.063 0.000 1.134 266 F CA -0.945 57.041 58.000 -0.023 0.000 0.961 266 F CB 1.264 40.257 39.000 -0.012 0.000 1.239 266 F HN 0.314 nan 8.300 nan 0.000 0.448 267 Y N 2.398 122.358 120.300 -0.567 0.000 2.609 267 Y HA 0.791 5.343 4.550 0.003 0.000 0.336 267 Y C -0.212 175.396 175.900 -0.487 0.000 1.129 267 Y CA -1.873 55.946 58.100 -0.469 0.000 1.040 267 Y CB 0.674 39.007 38.460 -0.213 0.000 1.310 267 Y HN 0.857 nan 8.280 nan 0.000 0.460 268 G N 2.015 110.729 108.800 -0.144 0.000 2.491 268 G HA2 0.318 4.280 3.960 0.004 0.000 0.242 268 G HA3 0.318 4.280 3.960 0.004 0.000 0.242 268 G C 0.313 175.238 174.900 0.042 0.000 1.266 268 G CA -0.774 44.258 45.100 -0.113 0.000 0.844 268 G HN 0.698 nan 8.290 nan 0.000 0.571 269 M N 1.775 121.385 119.600 0.016 0.000 2.562 269 M HA -0.002 4.480 4.480 0.004 0.000 0.257 269 M C 2.144 178.484 176.300 0.066 0.000 1.099 269 M CA 0.675 56.023 55.300 0.080 0.000 1.099 269 M CB -0.457 32.178 32.600 0.059 0.000 1.427 269 M HN 0.616 nan 8.290 nan 0.000 0.489 270 S N -0.968 114.747 115.700 0.024 0.000 2.575 270 S HA 0.164 4.636 4.470 0.004 0.000 0.237 270 S C 0.667 175.258 174.600 -0.015 0.000 0.975 270 S CA -0.477 57.725 58.200 0.003 0.000 0.960 270 S CB -0.441 62.753 63.200 -0.010 0.000 0.822 270 S HN 0.383 nan 8.310 nan 0.000 0.472 271 S N 0.666 116.362 115.700 -0.006 0.000 2.593 271 S HA 0.288 4.760 4.470 0.004 0.000 0.269 271 S C 0.920 175.474 174.600 -0.077 0.000 1.334 271 S CA -0.426 57.751 58.200 -0.040 0.000 1.015 271 S CB 1.008 64.190 63.200 -0.030 0.000 0.912 271 S HN 0.457 nan 8.310 nan 0.000 0.541 272 E N 0.700 120.841 120.200 -0.099 0.000 2.118 272 E HA -0.240 4.112 4.350 0.004 0.000 0.195 272 E C 1.911 178.405 176.600 -0.176 0.000 0.992 272 E CA 1.503 57.830 56.400 -0.121 0.000 0.804 272 E CB -0.179 29.455 29.700 -0.111 0.000 0.741 272 E HN 0.834 nan 8.360 nan 0.000 0.458 273 M N -0.035 119.422 119.600 -0.238 0.000 2.117 273 M HA -0.165 4.318 4.480 0.004 0.000 0.262 273 M C 2.133 178.157 176.300 -0.460 0.000 1.065 273 M CA 1.958 57.020 55.300 -0.397 0.000 1.114 273 M CB -0.044 32.213 32.600 -0.573 0.000 1.361 273 M HN 0.165 nan 8.290 nan 0.000 0.408 274 A N 0.486 123.109 122.820 -0.329 0.000 1.873 274 A HA -0.129 4.193 4.320 0.004 0.000 0.215 274 A C 2.111 179.637 177.584 -0.095 0.000 1.186 274 A CA 1.773 53.739 52.037 -0.118 0.000 0.616 274 A CB -0.686 18.405 19.000 0.153 0.000 0.823 274 A HN 0.637 nan 8.150 nan 0.000 0.442 275 M N -0.662 118.893 119.600 -0.075 0.000 2.159 275 M HA -0.166 4.317 4.480 0.004 0.000 0.263 275 M C 2.277 178.513 176.300 -0.107 0.000 1.063 275 M CA 2.047 57.315 55.300 -0.054 0.000 1.110 275 M CB -0.350 32.213 32.600 -0.060 0.000 1.374 275 M HN 0.546 nan 8.290 nan 0.000 0.411 276 K N 0.950 121.252 120.400 -0.164 0.000 2.032 276 K HA -0.240 4.082 4.320 0.004 0.000 0.209 276 K C 1.997 178.456 176.600 -0.235 0.000 1.048 276 K CA 1.776 57.956 56.287 -0.178 0.000 0.927 276 K CB -0.093 32.293 32.500 -0.191 0.000 0.712 276 K HN 0.119 nan 8.250 nan 0.000 0.441 277 K N -0.916 119.254 120.400 -0.384 0.000 2.057 277 K HA -0.157 4.166 4.320 0.004 0.000 0.207 277 K C 1.341 177.548 176.600 -0.654 0.000 1.049 277 K CA 1.791 57.697 56.287 -0.636 0.000 0.931 277 K CB -0.004 31.875 32.500 -1.036 0.000 0.714 277 K HN 0.327 nan 8.250 nan 0.000 0.440 278 Y N -2.328 117.897 120.300 -0.126 0.000 2.526 278 Y HA 0.327 4.879 4.550 0.004 0.000 0.265 278 Y C 1.478 177.365 175.900 -0.021 0.000 1.092 278 Y CA -0.063 57.989 58.100 -0.081 0.000 1.277 278 Y CB 0.820 39.209 38.460 -0.119 0.000 1.228 278 Y HN 0.055 nan 8.280 nan 0.000 0.507 279 A N -0.025 122.847 122.820 0.087 0.000 2.430 279 A HA 0.488 4.810 4.320 0.004 0.000 0.243 279 A C 1.768 179.357 177.584 0.008 0.000 1.254 279 A CA 0.507 52.576 52.037 0.054 0.000 0.914 279 A CB -0.785 18.237 19.000 0.036 0.000 0.998 279 A HN 0.504 nan 8.150 nan 0.000 0.515 280 G N -1.355 107.434 108.800 -0.018 0.000 2.225 280 G HA2 0.225 4.187 3.960 0.004 0.000 0.267 280 G HA3 0.225 4.187 3.960 0.004 0.000 0.267 280 G C 1.137 176.008 174.900 -0.050 0.000 1.024 280 G CA 0.805 45.883 45.100 -0.036 0.000 0.784 280 G HN 2.370 nan 8.290 nan 0.000 0.507 281 G N -2.988 105.774 108.800 -0.064 0.000 2.347 281 G HA2 0.396 4.358 3.960 0.004 0.000 0.341 281 G HA3 0.396 4.358 3.960 0.004 0.000 0.341 281 G C -0.490 174.360 174.900 -0.082 0.000 1.287 281 G CA 0.106 45.161 45.100 -0.075 0.000 0.984 281 G HN 1.719 nan 8.290 nan 0.000 0.526 282 V N 1.226 121.082 119.914 -0.095 0.000 2.348 282 V HA 0.683 4.805 4.120 0.004 0.000 0.270 282 V C 1.099 177.101 176.094 -0.154 0.000 1.037 282 V CA 0.649 62.874 62.300 -0.125 0.000 0.872 282 V CB 0.251 32.003 31.823 -0.119 0.000 1.002 282 V HN 2.361 nan 8.190 nan 0.000 0.464 283 A N 5.354 128.044 122.820 -0.216 0.000 2.555 283 A HA 0.111 4.433 4.320 0.004 0.000 0.233 283 A C 1.378 178.777 177.584 -0.308 0.000 1.060 283 A CA 0.604 52.477 52.037 -0.274 0.000 0.759 283 A CB 0.148 18.873 19.000 -0.458 0.000 0.995 283 A HN 0.997 nan 8.150 nan 0.000 0.506 284 E N 1.013 121.124 120.200 -0.148 0.000 2.130 284 E HA -0.245 4.107 4.350 0.004 0.000 0.196 284 E C 1.305 177.871 176.600 -0.058 0.000 0.998 284 E CA 2.340 58.703 56.400 -0.062 0.000 0.806 284 E CB -0.197 29.521 29.700 0.030 0.000 0.738 284 E HN 0.946 nan 8.360 nan 0.000 0.459 285 Y N -0.574 119.716 120.300 -0.016 0.000 2.490 285 Y HA 0.339 4.892 4.550 0.004 0.000 0.281 285 Y C 0.610 176.499 175.900 -0.018 0.000 1.174 285 Y CA -0.385 57.705 58.100 -0.017 0.000 1.295 285 Y CB -0.086 38.364 38.460 -0.017 0.000 1.062 285 Y HN -0.246 nan 8.280 nan 0.000 0.522 286 R N 1.254 121.485 120.500 -0.449 0.000 2.598 286 R HA 0.757 5.099 4.340 0.004 0.000 0.279 286 R C -0.645 175.566 176.300 -0.149 0.000 0.984 286 R CA -0.392 55.531 56.100 -0.295 0.000 0.999 286 R CB 1.378 31.432 30.300 -0.410 0.000 1.114 286 R HN 0.299 nan 8.270 nan 0.000 0.493 287 A N 0.914 123.681 122.820 -0.088 0.000 2.330 287 A HA 0.494 4.816 4.320 0.004 0.000 0.329 287 A C -0.341 177.202 177.584 -0.069 0.000 1.135 287 A CA -0.782 51.214 52.037 -0.069 0.000 0.817 287 A CB 1.264 20.240 19.000 -0.041 0.000 1.269 287 A HN 0.764 nan 8.150 nan 0.000 0.469 288 S N 0.086 115.747 115.700 -0.064 0.000 2.564 288 S HA 0.340 4.812 4.470 0.004 0.000 0.278 288 S C -0.086 174.489 174.600 -0.043 0.000 1.333 288 S CA -0.248 57.918 58.200 -0.057 0.000 1.048 288 S CB 0.856 64.021 63.200 -0.059 0.000 0.900 288 S HN 0.656 nan 8.310 nan 0.000 0.505 289 E N 0.900 121.078 120.200 -0.036 0.000 2.734 289 E HA 0.301 4.653 4.350 0.004 0.000 0.211 289 E C 0.349 176.933 176.600 -0.027 0.000 0.991 289 E CA -0.391 55.992 56.400 -0.028 0.000 1.065 289 E CB 0.853 30.540 29.700 -0.022 0.000 1.047 289 E HN 0.837 nan 8.360 nan 0.000 0.470 290 G N 1.372 110.153 108.800 -0.033 0.000 2.672 290 G HA2 0.505 4.467 3.960 0.004 0.000 0.292 290 G HA3 0.505 4.467 3.960 0.004 0.000 0.292 290 G C -1.138 173.737 174.900 -0.043 0.000 1.375 290 G CA -0.711 44.366 45.100 -0.039 0.000 0.890 290 G HN 0.030 nan 8.290 nan 0.000 0.476 291 K N -1.100 119.270 120.400 -0.050 0.000 2.395 291 K HA 0.815 5.138 4.320 0.004 0.000 0.245 291 K C -1.003 175.573 176.600 -0.040 0.000 1.017 291 K CA -0.768 55.493 56.287 -0.044 0.000 0.852 291 K CB 2.031 34.511 32.500 -0.033 0.000 1.311 291 K HN 0.321 nan 8.250 nan 0.000 0.452 292 T N 1.150 115.689 114.554 -0.023 0.000 2.824 292 T HA 0.473 4.825 4.350 0.004 0.000 0.280 292 T C -0.622 174.091 174.700 0.021 0.000 0.995 292 T CA -0.702 61.405 62.100 0.013 0.000 1.009 292 T CB 1.243 70.100 68.868 -0.017 0.000 0.955 292 T HN 0.531 nan 8.240 nan 0.000 0.452 293 V N 0.591 120.546 119.914 0.068 0.000 3.040 293 V HA 0.700 4.822 4.120 0.004 0.000 0.312 293 V C -0.906 175.263 176.094 0.124 0.000 1.115 293 V CA -1.148 61.206 62.300 0.089 0.000 0.998 293 V CB 2.221 34.123 31.823 0.132 0.000 1.042 293 V HN 0.830 nan 8.190 nan 0.000 0.433 294 E N 1.693 121.940 120.200 0.077 0.000 2.092 294 E HA 0.544 4.897 4.350 0.004 0.000 0.271 294 E C -1.163 175.561 176.600 0.207 0.000 0.919 294 E CA -0.634 55.825 56.400 0.100 0.000 0.760 294 E CB 2.118 31.752 29.700 -0.110 0.000 1.106 294 E HN 0.653 nan 8.360 nan 0.000 0.408 295 V N 5.531 125.591 119.914 0.243 0.000 2.406 295 V HA 0.181 4.303 4.120 0.004 0.000 0.272 295 V C -2.114 174.118 176.094 0.231 0.000 1.043 295 V CA -2.107 60.306 62.300 0.189 0.000 0.915 295 V CB 0.722 32.590 31.823 0.076 0.000 0.988 295 V HN 0.560 nan 8.190 nan 0.000 0.466 296 P HA -0.046 nan 4.420 nan 0.000 0.262 296 P C -0.373 176.915 177.300 -0.020 0.000 1.182 296 P CA -0.003 63.094 63.100 -0.006 0.000 0.761 296 P CB 0.164 31.836 31.700 -0.047 0.000 0.795 297 F N 4.112 123.962 119.950 -0.168 0.000 2.578 297 F HA 0.026 4.554 4.527 0.002 0.000 0.376 297 F C 1.227 176.939 175.800 -0.146 0.000 1.085 297 F CA 0.522 58.443 58.000 -0.132 0.000 1.260 297 F CB 0.523 39.459 39.000 -0.108 0.000 1.095 297 F HN 0.276 nan 8.300 nan 0.000 0.573 298 K N 4.206 124.060 120.400 -0.911 0.000 2.355 298 K HA 0.346 4.669 4.320 0.004 0.000 0.198 298 K C 0.979 177.128 176.600 -0.751 0.000 1.039 298 K CA 0.328 56.182 56.287 -0.722 0.000 1.075 298 K CB 0.207 32.240 32.500 -0.779 0.000 0.870 298 K HN 1.003 nan 8.250 nan 0.000 0.540 299 G N 2.016 109.987 108.800 -1.382 0.000 2.553 299 G HA2 -0.230 3.732 3.960 0.004 0.000 0.242 299 G HA3 -0.230 3.732 3.960 0.004 0.000 0.242 299 G C -1.164 173.622 174.900 -0.190 0.000 1.277 299 G CA -0.448 44.261 45.100 -0.652 0.000 0.910 299 G HN 0.207 nan 8.290 nan 0.000 0.576 300 D N 0.178 120.572 120.400 -0.011 0.000 2.390 300 D HA 0.307 4.949 4.640 0.004 0.000 0.249 300 D C 1.462 177.791 176.300 0.049 0.000 1.144 300 D CA 0.217 54.254 54.000 0.061 0.000 0.880 300 D CB 1.671 42.513 40.800 0.069 0.000 1.182 300 D HN 0.499 nan 8.370 nan 0.000 0.451 301 V N 2.843 122.704 119.914 -0.089 0.000 2.720 301 V HA -0.218 3.904 4.120 0.004 0.000 0.256 301 V C 2.104 178.047 176.094 -0.252 0.000 1.082 301 V CA 2.008 64.028 62.300 -0.468 0.000 1.101 301 V CB -0.275 31.217 31.823 -0.552 0.000 0.693 301 V HN 0.630 nan 8.190 nan 0.000 0.479 302 E N -0.366 119.791 120.200 -0.072 0.000 2.114 302 E HA -0.380 3.972 4.350 0.004 0.000 0.199 302 E C 2.061 178.605 176.600 -0.093 0.000 1.008 302 E CA 2.211 58.588 56.400 -0.038 0.000 0.810 302 E CB -0.366 29.436 29.700 0.170 0.000 0.739 302 E HN 0.885 nan 8.360 nan 0.000 0.456 303 H N -0.596 118.425 119.070 -0.082 0.000 2.353 303 H HA -0.065 4.494 4.556 0.004 0.000 0.300 303 H C 1.959 177.228 175.328 -0.097 0.000 1.090 303 H CA 2.301 58.312 56.048 -0.063 0.000 1.327 303 H CB -0.152 29.596 29.762 -0.024 0.000 1.383 303 H HN 0.115 nan 8.280 nan 0.000 0.508 304 T N 1.128 115.662 114.554 -0.034 0.000 2.777 304 T HA -0.103 4.249 4.350 0.004 0.000 0.266 304 T C 1.972 176.549 174.700 -0.205 0.000 1.040 304 T CA 1.223 63.276 62.100 -0.077 0.000 1.141 304 T CB -0.092 68.779 68.868 0.005 0.000 0.868 304 T HN 0.226 nan 8.240 nan 0.000 0.444 305 I N 1.564 121.940 120.570 -0.323 0.000 2.163 305 I HA -0.132 4.041 4.170 0.004 0.000 0.243 305 I C 2.491 178.354 176.117 -0.423 0.000 1.085 305 I CA 1.486 62.523 61.300 -0.439 0.000 1.347 305 I CB -1.092 36.449 38.000 -0.765 0.000 1.044 305 I HN 0.239 nan 8.210 nan 0.000 0.408 306 R N 0.434 120.675 120.500 -0.432 0.000 2.081 306 R HA -0.219 4.123 4.340 0.004 0.000 0.235 306 R C 2.031 178.202 176.300 -0.214 0.000 1.131 306 R CA 1.872 57.803 56.100 -0.282 0.000 0.960 306 R CB -0.423 29.752 30.300 -0.209 0.000 0.856 306 R HN 0.368 nan 8.270 nan 0.000 0.436 307 D N 0.505 120.756 120.400 -0.249 0.000 2.117 307 D HA -0.130 4.512 4.640 0.004 0.000 0.197 307 D C 1.723 177.964 176.300 -0.098 0.000 0.987 307 D CA 1.166 55.065 54.000 -0.169 0.000 0.829 307 D CB 0.050 40.756 40.800 -0.157 0.000 0.961 307 D HN 0.138 nan 8.370 nan 0.000 0.460 308 I N 0.015 120.524 120.570 -0.103 0.000 2.202 308 I HA -0.230 3.942 4.170 0.004 0.000 0.242 308 I C 2.375 178.476 176.117 -0.027 0.000 1.091 308 I CA 0.689 61.956 61.300 -0.055 0.000 1.368 308 I CB -0.241 37.726 38.000 -0.055 0.000 1.058 308 I HN 0.123 nan 8.210 nan 0.000 0.410 309 L N 0.364 121.555 121.223 -0.053 0.000 2.046 309 L HA -0.142 4.201 4.340 0.004 0.000 0.208 309 L C 2.719 179.585 176.870 -0.008 0.000 1.077 309 L CA 1.643 56.473 54.840 -0.017 0.000 0.747 309 L CB -1.370 40.676 42.059 -0.023 0.000 0.896 309 L HN 0.345 nan 8.230 nan 0.000 0.432 310 G N -0.140 108.644 108.800 -0.027 0.000 2.442 310 G HA2 -0.195 3.767 3.960 0.004 0.000 0.219 310 G HA3 -0.195 3.767 3.960 0.004 0.000 0.219 310 G C 1.567 176.470 174.900 0.005 0.000 1.141 310 G CA 0.801 45.892 45.100 -0.016 0.000 0.763 310 G HN 0.489 nan 8.290 nan 0.000 0.554 311 G N 1.176 109.981 108.800 0.009 0.000 2.433 311 G HA2 -0.172 3.790 3.960 0.004 0.000 0.216 311 G HA3 -0.172 3.790 3.960 0.004 0.000 0.216 311 G C 1.775 176.711 174.900 0.060 0.000 1.186 311 G CA 0.904 46.026 45.100 0.036 0.000 0.779 311 G HN 0.436 nan 8.290 nan 0.000 0.543 312 I N 0.095 120.700 120.570 0.058 0.000 2.286 312 I HA -0.126 4.047 4.170 0.004 0.000 0.248 312 I C 2.986 179.133 176.117 0.050 0.000 1.115 312 I CA 0.788 62.135 61.300 0.078 0.000 1.392 312 I CB -0.221 37.842 38.000 0.106 0.000 1.065 312 I HN 0.060 nan 8.210 nan 0.000 0.418 313 R N 0.343 120.858 120.500 0.026 0.000 2.091 313 R HA -0.144 4.198 4.340 0.004 0.000 0.238 313 R C 2.529 178.836 176.300 0.013 0.000 1.136 313 R CA 1.799 57.903 56.100 0.006 0.000 0.959 313 R CB -0.325 29.972 30.300 -0.005 0.000 0.856 313 R HN 0.296 nan 8.270 nan 0.000 0.437 314 S N -0.266 115.456 115.700 0.036 0.000 2.368 314 S HA -0.099 4.373 4.470 0.004 0.000 0.224 314 S C 1.892 176.593 174.600 0.168 0.000 1.029 314 S CA 1.617 59.845 58.200 0.048 0.000 0.988 314 S CB -0.177 63.078 63.200 0.092 0.000 0.838 314 S HN 0.395 nan 8.310 nan 0.000 0.462 315 T N 1.563 116.231 114.554 0.191 0.000 2.665 315 T HA -0.187 4.165 4.350 0.004 0.000 0.268 315 T C 2.031 176.820 174.700 0.148 0.000 1.035 315 T CA 1.565 63.786 62.100 0.202 0.000 1.151 315 T CB -0.771 68.175 68.868 0.131 0.000 0.862 315 T HN 0.448 nan 8.240 nan 0.000 0.438 316 C N 1.531 120.876 119.300 0.076 0.000 2.413 316 C HA -0.101 4.361 4.460 0.004 0.000 0.276 316 C C 3.103 178.108 174.990 0.024 0.000 1.236 316 C CA 1.288 60.325 59.018 0.032 0.000 1.735 316 C CB -1.500 26.236 27.740 -0.006 0.000 2.031 316 C HN 0.630 nan 8.230 nan 0.000 0.474 317 T N -0.414 114.138 114.554 -0.002 0.000 2.684 317 T HA -0.207 4.145 4.350 0.004 0.000 0.267 317 T C 1.491 176.168 174.700 -0.038 0.000 1.036 317 T CA 1.716 63.779 62.100 -0.062 0.000 1.148 317 T CB -0.525 68.254 68.868 -0.148 0.000 0.863 317 T HN 0.610 nan 8.240 nan 0.000 0.436 318 Y N 1.025 121.324 120.300 -0.003 0.000 2.333 318 Y HA -0.068 4.484 4.550 0.004 0.000 0.290 318 Y C 2.424 178.321 175.900 -0.004 0.000 1.144 318 Y CA 0.633 58.733 58.100 -0.000 0.000 1.228 318 Y CB -0.013 38.451 38.460 0.007 0.000 0.985 318 Y HN 0.182 nan 8.280 nan 0.000 0.542 319 V N -3.806 116.194 119.914 0.142 0.000 3.578 319 V HA 0.515 4.638 4.120 0.004 0.000 0.290 319 V C 1.229 177.342 176.094 0.031 0.000 1.376 319 V CA 0.441 62.782 62.300 0.069 0.000 1.083 319 V CB -0.031 31.815 31.823 0.037 0.000 0.911 319 V HN 0.351 nan 8.190 nan 0.000 0.433 320 G N 0.460 109.274 108.800 0.025 0.000 2.160 320 G HA2 -0.050 3.912 3.960 0.004 0.000 0.244 320 G HA3 -0.050 3.912 3.960 0.004 0.000 0.244 320 G C 0.244 175.139 174.900 -0.008 0.000 1.022 320 G CA 0.229 45.331 45.100 0.002 0.000 0.741 320 G HN 1.789 nan 8.290 nan 0.000 0.508 321 A N -0.223 122.591 122.820 -0.009 0.000 2.279 321 A HA 0.849 5.171 4.320 0.004 0.000 0.306 321 A C 1.338 178.904 177.584 -0.030 0.000 1.300 321 A CA 0.887 52.911 52.037 -0.022 0.000 0.925 321 A CB 0.872 19.858 19.000 -0.023 0.000 1.152 321 A HN 1.730 nan 8.150 nan 0.000 0.544 322 A N 3.090 125.889 122.820 -0.035 0.000 2.119 322 A HA 0.165 4.487 4.320 0.004 0.000 0.216 322 A C 0.932 178.486 177.584 -0.050 0.000 1.152 322 A CA 0.994 53.007 52.037 -0.040 0.000 0.708 322 A CB 0.014 18.992 19.000 -0.037 0.000 0.805 322 A HN 0.700 nan 8.150 nan 0.000 0.460 323 K N -1.481 118.884 120.400 -0.058 0.000 2.502 323 K HA 0.394 4.716 4.320 0.004 0.000 0.257 323 K C -0.083 176.459 176.600 -0.097 0.000 0.938 323 K CA -0.797 55.442 56.287 -0.080 0.000 0.819 323 K CB 1.789 34.240 32.500 -0.082 0.000 1.333 323 K HN -0.013 nan 8.250 nan 0.000 0.434 324 L N 2.919 124.060 121.223 -0.138 0.000 2.127 324 L HA -0.148 4.194 4.340 0.004 0.000 0.211 324 L C 2.170 178.948 176.870 -0.154 0.000 1.089 324 L CA 1.954 56.681 54.840 -0.188 0.000 0.757 324 L CB -0.338 41.535 42.059 -0.311 0.000 0.899 324 L HN 0.691 nan 8.230 nan 0.000 0.434 325 K N -0.337 119.984 120.400 -0.132 0.000 2.160 325 K HA -0.226 4.097 4.320 0.004 0.000 0.206 325 K C 1.631 178.201 176.600 -0.050 0.000 1.047 325 K CA 1.951 58.186 56.287 -0.087 0.000 0.930 325 K CB -0.062 32.385 32.500 -0.089 0.000 0.720 325 K HN 0.553 nan 8.250 nan 0.000 0.450 326 E N 0.208 120.377 120.200 -0.053 0.000 2.478 326 E HA -0.087 4.266 4.350 0.004 0.000 0.194 326 E C 1.602 178.187 176.600 -0.025 0.000 1.045 326 E CA -0.090 56.289 56.400 -0.034 0.000 0.868 326 E CB 0.151 29.829 29.700 -0.036 0.000 0.885 326 E HN 0.167 nan 8.360 nan 0.000 0.505 327 L N 1.393 122.600 121.223 -0.027 0.000 2.017 327 L HA -0.190 4.152 4.340 0.004 0.000 0.208 327 L C 2.339 179.206 176.870 -0.005 0.000 1.073 327 L CA 2.291 57.124 54.840 -0.011 0.000 0.745 327 L CB -0.818 41.241 42.059 -0.000 0.000 0.894 327 L HN 0.080 nan 8.230 nan 0.000 0.432 328 S N 0.437 116.152 115.700 0.025 0.000 2.382 328 S HA -0.273 4.199 4.470 0.004 0.000 0.228 328 S C 2.104 176.698 174.600 -0.009 0.000 1.027 328 S CA 1.157 59.376 58.200 0.032 0.000 0.991 328 S CB -0.786 62.476 63.200 0.102 0.000 0.823 328 S HN 0.716 nan 8.310 nan 0.000 0.469 329 R N 1.191 121.688 120.500 -0.006 0.000 2.189 329 R HA 0.175 4.517 4.340 0.004 0.000 0.218 329 R C 1.993 178.276 176.300 -0.029 0.000 1.074 329 R CA 0.827 56.919 56.100 -0.012 0.000 0.991 329 R CB -0.286 30.010 30.300 -0.007 0.000 0.883 329 R HN 0.357 nan 8.270 nan 0.000 0.457 330 R N 0.315 120.792 120.500 -0.039 0.000 2.393 330 R HA 0.165 4.507 4.340 0.004 0.000 0.244 330 R C -0.348 175.905 176.300 -0.079 0.000 0.920 330 R CA 0.042 56.116 56.100 -0.043 0.000 1.076 330 R CB 0.914 31.198 30.300 -0.027 0.000 1.119 330 R HN 0.063 nan 8.270 nan 0.000 0.524 331 T N 1.375 115.850 114.554 -0.132 0.000 2.780 331 T HA 0.173 4.525 4.350 0.004 0.000 0.294 331 T C -0.044 174.477 174.700 -0.297 0.000 0.949 331 T CA 0.419 62.355 62.100 -0.274 0.000 1.074 331 T CB 1.542 70.149 68.868 -0.436 0.000 0.910 331 T HN -0.080 nan 8.240 nan 0.000 0.501 332 T N 4.620 119.017 114.554 -0.262 0.000 2.833 332 T HA 0.448 4.800 4.350 0.004 0.000 0.297 332 T C -0.582 174.051 174.700 -0.112 0.000 1.015 332 T CA -0.485 61.524 62.100 -0.152 0.000 0.963 332 T CB 0.136 68.975 68.868 -0.049 0.000 0.955 332 T HN 0.277 nan 8.240 nan 0.000 0.449 333 F N 3.375 123.350 119.950 0.040 0.000 2.396 333 F HA 0.469 4.998 4.527 0.004 0.000 0.343 333 F C 0.510 176.327 175.800 0.028 0.000 1.104 333 F CA -1.464 56.559 58.000 0.039 0.000 1.161 333 F CB 0.627 39.656 39.000 0.049 0.000 1.146 333 F HN 0.287 nan 8.300 nan 0.000 0.522 334 I N 3.811 124.529 120.570 0.246 0.000 2.377 334 I HA 0.313 4.485 4.170 0.004 0.000 0.293 334 I C 0.252 176.429 176.117 0.101 0.000 0.987 334 I CA -0.741 60.637 61.300 0.131 0.000 1.185 334 I CB 1.454 39.506 38.000 0.086 0.000 1.341 334 I HN 0.465 nan 8.210 nan 0.000 0.455 335 R N 4.911 125.449 120.500 0.064 0.000 2.298 335 R HA 0.506 4.849 4.340 0.004 0.000 0.310 335 R C -0.440 175.872 176.300 0.019 0.000 1.068 335 R CA -0.192 55.925 56.100 0.027 0.000 0.957 335 R CB 1.169 31.478 30.300 0.017 0.000 1.003 335 R HN 0.601 nan 8.270 nan 0.000 0.454 336 V N 0.000 119.919 119.914 0.009 0.000 2.409 336 V HA 0.000 4.122 4.120 0.004 0.000 0.244 336 V CA 0.000 62.305 62.300 0.008 0.000 1.235 336 V CB 0.000 31.830 31.823 0.012 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556