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_H 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 XXXXXXXXAS 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 0.000 174.510 174.600 -0.149 0.000 1.055 9 S CA 0.000 58.104 58.200 -0.159 0.000 1.107 9 S CB 0.000 63.094 63.200 -0.176 0.000 0.593 10 L N 1.817 122.951 121.223 -0.147 0.000 2.309 10 L HA 0.629 4.973 4.340 0.007 0.000 0.282 10 L C 0.065 176.802 176.870 -0.221 0.000 1.036 10 L CA -0.656 54.084 54.840 -0.166 0.000 0.806 10 L CB 0.839 42.793 42.059 -0.176 0.000 1.220 10 L HN 0.348 nan 8.230 nan 0.000 0.429 11 D N 0.852 121.120 120.400 -0.220 0.000 2.385 11 D HA 0.226 4.870 4.640 0.007 0.000 0.254 11 D C 0.857 177.010 176.300 -0.245 0.000 1.053 11 D CA -0.443 53.374 54.000 -0.306 0.000 0.992 11 D CB 1.480 42.156 40.800 -0.205 0.000 1.145 11 D HN 0.225 nan 8.370 nan 0.000 0.523 12 F N 0.964 120.863 119.950 -0.086 0.000 2.120 12 F HA -0.199 4.332 4.527 0.006 0.000 0.300 12 F C 2.418 178.176 175.800 -0.071 0.000 1.095 12 F CA 1.145 59.093 58.000 -0.086 0.000 1.249 12 F CB -0.754 38.220 39.000 -0.042 0.000 0.995 12 F HN 0.395 nan 8.300 nan 0.000 0.480 13 K N -0.080 120.392 120.400 0.119 0.000 2.442 13 K HA -0.143 4.181 4.320 0.007 0.000 0.198 13 K C 0.735 177.344 176.600 0.015 0.000 1.042 13 K CA 1.680 58.003 56.287 0.060 0.000 0.958 13 K CB -0.410 32.114 32.500 0.040 0.000 0.766 13 K HN 0.189 nan 8.250 nan 0.000 0.474 14 D N 1.678 122.064 120.400 -0.023 0.000 2.355 14 D HA -0.006 4.638 4.640 0.007 0.000 0.218 14 D C 0.686 176.965 176.300 -0.036 0.000 1.004 14 D CA 0.581 54.556 54.000 -0.041 0.000 0.880 14 D CB 0.519 41.273 40.800 -0.076 0.000 0.911 14 D HN 0.263 nan 8.370 nan 0.000 0.528 15 V N -2.337 117.559 119.914 -0.028 0.000 3.078 15 V HA 0.633 4.757 4.120 0.007 0.000 0.311 15 V C -0.786 175.356 176.094 0.081 0.000 1.138 15 V CA -1.073 61.227 62.300 0.001 0.000 1.007 15 V CB 2.617 34.346 31.823 -0.156 0.000 1.045 15 V HN -0.200 nan 8.190 nan 0.000 0.432 16 L N 1.713 123.022 121.223 0.143 0.000 2.333 16 L HA 0.640 4.984 4.340 0.007 0.000 0.263 16 L C -1.074 175.940 176.870 0.240 0.000 1.014 16 L CA -0.903 54.027 54.840 0.149 0.000 0.820 16 L CB 2.167 44.266 42.059 0.066 0.000 1.352 16 L HN 0.531 nan 8.230 nan 0.000 0.421 17 L N 2.004 123.327 121.223 0.167 0.000 2.305 17 L HA 0.380 4.724 4.340 0.007 0.000 0.281 17 L C 0.426 177.301 176.870 0.007 0.000 1.085 17 L CA 0.097 54.981 54.840 0.074 0.000 0.813 17 L CB 0.679 42.755 42.059 0.028 0.000 1.157 17 L HN 0.432 nan 8.230 nan 0.000 0.436 18 R N 5.059 125.557 120.500 -0.004 0.000 2.401 18 R HA 0.228 4.572 4.340 0.007 0.000 0.299 18 R C -2.260 174.035 176.300 -0.008 0.000 1.064 18 R CA -1.323 54.772 56.100 -0.008 0.000 1.000 18 R CB 0.600 30.899 30.300 -0.001 0.000 0.973 18 R HN 0.352 nan 8.270 nan 0.000 0.438 19 P HA 0.185 nan 4.420 nan 0.000 0.274 19 P C -1.295 176.035 177.300 0.051 0.000 1.237 19 P CA -0.119 63.011 63.100 0.050 0.000 0.793 19 P CB 0.967 32.711 31.700 0.074 0.000 0.977 20 K N 0.374 120.813 120.400 0.065 0.000 2.508 20 K HA 0.376 4.700 4.320 0.007 0.000 0.260 20 K C -0.248 176.376 176.600 0.041 0.000 0.949 20 K CA -1.043 55.268 56.287 0.040 0.000 0.834 20 K CB 2.556 35.069 32.500 0.022 0.000 1.365 20 K HN 0.329 nan 8.250 nan 0.000 0.437 21 R N 1.370 121.885 120.500 0.027 0.000 2.583 21 R HA 0.028 4.372 4.340 0.007 0.000 0.274 21 R C -0.556 175.752 176.300 0.013 0.000 0.998 21 R CA 0.665 56.777 56.100 0.019 0.000 1.081 21 R CB 0.266 30.574 30.300 0.013 0.000 0.940 21 R HN 0.753 nan 8.270 nan 0.000 0.413 22 S N 1.251 116.955 115.700 0.007 0.000 2.627 22 S HA 0.455 4.929 4.470 0.007 0.000 0.283 22 S C -0.428 174.167 174.600 -0.009 0.000 1.127 22 S CA -0.414 57.784 58.200 -0.003 0.000 0.863 22 S CB 2.056 65.252 63.200 -0.007 0.000 1.121 22 S HN 0.682 nan 8.310 nan 0.000 0.479 23 T N -0.963 113.583 114.554 -0.012 0.000 3.633 23 T HA 0.378 4.732 4.350 0.007 0.000 0.278 23 T C -0.175 174.514 174.700 -0.018 0.000 0.991 23 T CA -0.493 61.598 62.100 -0.014 0.000 1.036 23 T CB -0.760 68.101 68.868 -0.011 0.000 1.148 23 T HN 0.561 nan 8.240 nan 0.000 0.501 24 L N 1.546 122.755 121.223 -0.024 0.000 2.371 24 L HA 0.465 4.809 4.340 0.007 0.000 0.272 24 L C 0.551 177.405 176.870 -0.027 0.000 1.124 24 L CA -0.650 54.173 54.840 -0.027 0.000 0.816 24 L CB 0.845 42.883 42.059 -0.035 0.000 1.129 24 L HN 0.176 nan 8.230 nan 0.000 0.448 25 K N 1.334 121.719 120.400 -0.025 0.000 2.174 25 K HA 0.185 4.509 4.320 0.007 0.000 0.275 25 K C 0.954 177.539 176.600 -0.024 0.000 1.015 25 K CA -0.422 55.851 56.287 -0.022 0.000 0.933 25 K CB 1.538 34.026 32.500 -0.020 0.000 1.025 25 K HN 0.520 nan 8.250 nan 0.000 0.463 26 S N 1.914 117.601 115.700 -0.022 0.000 2.402 26 S HA -0.206 4.268 4.470 0.007 0.000 0.233 26 S C 1.683 176.271 174.600 -0.020 0.000 1.030 26 S CA 1.634 59.821 58.200 -0.022 0.000 1.003 26 S CB -0.215 62.974 63.200 -0.019 0.000 0.813 26 S HN 0.617 nan 8.310 nan 0.000 0.477 27 R N 0.948 121.437 120.500 -0.018 0.000 2.240 27 R HA 0.193 4.537 4.340 0.007 0.000 0.203 27 R C 0.403 176.692 176.300 -0.018 0.000 1.011 27 R CA 0.457 56.547 56.100 -0.017 0.000 1.007 27 R CB -0.127 30.163 30.300 -0.016 0.000 0.911 27 R HN 0.134 nan 8.270 nan 0.000 0.468 28 S N 0.674 116.362 115.700 -0.021 0.000 2.687 28 S HA 0.230 4.704 4.470 0.007 0.000 0.283 28 S C -0.469 174.117 174.600 -0.023 0.000 1.170 28 S CA -0.902 57.285 58.200 -0.022 0.000 1.008 28 S CB 1.465 64.651 63.200 -0.025 0.000 1.026 28 S HN 0.422 nan 8.310 nan 0.000 0.541 29 E N -0.820 119.367 120.200 -0.023 0.000 2.369 29 E HA 0.580 4.934 4.350 0.007 0.000 0.270 29 E C -0.888 175.696 176.600 -0.027 0.000 0.909 29 E CA -1.133 55.253 56.400 -0.023 0.000 0.775 29 E CB 1.583 31.274 29.700 -0.015 0.000 1.270 29 E HN 0.393 nan 8.360 nan 0.000 0.445 30 V N 0.888 120.785 119.914 -0.029 0.000 2.637 30 V HA 0.155 4.279 4.120 0.007 0.000 0.296 30 V C -0.468 175.602 176.094 -0.039 0.000 1.046 30 V CA -0.016 62.262 62.300 -0.036 0.000 1.066 30 V CB 1.110 32.910 31.823 -0.038 0.000 0.968 30 V HN 0.783 nan 8.190 nan 0.000 0.483 31 D N 4.532 124.901 120.400 -0.051 0.000 2.313 31 D HA 0.273 4.917 4.640 0.007 0.000 0.239 31 D C 0.630 176.880 176.300 -0.083 0.000 1.142 31 D CA -0.049 53.915 54.000 -0.059 0.000 0.847 31 D CB 1.185 41.947 40.800 -0.063 0.000 1.082 31 D HN 0.636 nan 8.370 nan 0.000 0.480 32 L N 2.518 123.694 121.223 -0.077 0.000 2.607 32 L HA 0.114 4.458 4.340 0.007 0.000 0.228 32 L C 0.900 177.694 176.870 -0.126 0.000 1.123 32 L CA 0.101 54.873 54.840 -0.113 0.000 0.890 32 L CB 0.058 42.073 42.059 -0.073 0.000 1.103 32 L HN 0.295 nan 8.230 nan 0.000 0.468 33 T N 1.285 115.777 114.554 -0.104 0.000 2.918 33 T HA 0.246 4.600 4.350 0.007 0.000 0.302 33 T C 0.353 174.936 174.700 -0.195 0.000 1.045 33 T CA -0.074 61.953 62.100 -0.121 0.000 1.114 33 T CB 0.907 69.713 68.868 -0.105 0.000 0.965 33 T HN 0.049 nan 8.240 nan 0.000 0.540 34 R N 1.146 121.494 120.500 -0.253 0.000 2.807 34 R HA 0.558 4.902 4.340 0.007 0.000 0.276 34 R C -0.988 175.019 176.300 -0.489 0.000 0.979 34 R CA -0.708 55.116 56.100 -0.459 0.000 0.928 34 R CB 2.189 32.040 30.300 -0.747 0.000 1.191 34 R HN 0.560 nan 8.270 nan 0.000 0.471 35 S N 2.301 117.687 115.700 -0.522 0.000 2.530 35 S HA 0.627 5.101 4.470 0.007 0.000 0.322 35 S C -0.951 173.433 174.600 -0.359 0.000 1.085 35 S CA -0.535 57.462 58.200 -0.338 0.000 1.096 35 S CB 0.553 63.645 63.200 -0.180 0.000 0.988 35 S HN 0.262 nan 8.310 nan 0.000 0.466 36 F N 1.119 121.074 119.950 0.008 0.000 2.538 36 F HA 0.614 5.145 4.527 0.006 0.000 0.325 36 F C 0.573 176.124 175.800 -0.416 0.000 1.066 36 F CA -1.114 56.767 58.000 -0.199 0.000 0.946 36 F CB 1.817 40.559 39.000 -0.430 0.000 1.199 36 F HN 0.327 nan 8.300 nan 0.000 0.473 37 S N 1.847 117.468 115.700 -0.132 0.000 2.519 37 S HA 0.632 5.106 4.470 0.007 0.000 0.309 37 S C -1.140 173.370 174.600 -0.152 0.000 1.100 37 S CA -0.541 57.532 58.200 -0.212 0.000 1.059 37 S CB 0.596 63.790 63.200 -0.010 0.000 1.008 37 S HN 0.240 nan 8.310 nan 0.000 0.478 38 F N 2.069 122.114 119.950 0.158 0.000 2.384 38 F HA 0.478 5.009 4.527 0.007 0.000 0.338 38 F C 1.858 177.738 175.800 0.134 0.000 1.103 38 F CA -1.186 56.894 58.000 0.133 0.000 1.157 38 F CB 0.659 39.690 39.000 0.052 0.000 1.167 38 F HN 0.583 nan 8.300 nan 0.000 0.529 39 R N 1.228 121.941 120.500 0.355 0.000 2.083 39 R HA -0.161 4.183 4.340 0.007 0.000 0.237 39 R C 1.200 177.590 176.300 0.150 0.000 1.137 39 R CA 1.922 58.148 56.100 0.209 0.000 0.951 39 R CB 0.021 30.425 30.300 0.175 0.000 0.851 39 R HN 0.639 nan 8.270 nan 0.000 0.434 40 N N -0.801 117.986 118.700 0.145 0.000 2.499 40 N HA -0.062 4.682 4.740 0.007 0.000 0.182 40 N C 1.696 177.257 175.510 0.085 0.000 1.034 40 N CA 1.280 54.382 53.050 0.087 0.000 0.882 40 N CB 0.063 38.581 38.487 0.052 0.000 1.125 40 N HN 0.225 nan 8.380 nan 0.000 0.436 41 S N 0.828 116.590 115.700 0.104 0.000 2.453 41 S HA 0.029 4.503 4.470 0.007 0.000 0.231 41 S C 0.659 175.321 174.600 0.105 0.000 1.005 41 S CA 0.547 58.798 58.200 0.086 0.000 0.949 41 S CB 0.060 63.289 63.200 0.048 0.000 0.774 41 S HN 0.057 nan 8.310 nan 0.000 0.510 42 K N -0.451 120.036 120.400 0.146 0.000 3.446 42 K HA -0.113 4.211 4.320 0.007 0.000 0.312 42 K C -0.563 176.111 176.600 0.124 0.000 1.329 42 K CA 1.051 57.410 56.287 0.119 0.000 0.935 42 K CB -2.017 30.529 32.500 0.076 0.000 1.281 42 K HN 0.561 nan 8.250 nan 0.000 0.457 43 Q N 0.635 120.550 119.800 0.191 0.000 2.256 43 Q HA 0.366 4.710 4.340 0.007 0.000 0.232 43 Q C 0.878 177.001 176.000 0.205 0.000 0.965 43 Q CA 0.141 56.061 55.803 0.194 0.000 0.908 43 Q CB 1.056 29.899 28.738 0.176 0.000 1.209 43 Q HN 0.366 nan 8.270 nan 0.000 0.489 44 T N -1.919 112.730 114.554 0.159 0.000 2.918 44 T HA 0.628 4.982 4.350 0.007 0.000 0.286 44 T C -1.035 173.836 174.700 0.286 0.000 1.026 44 T CA -0.701 61.448 62.100 0.083 0.000 1.031 44 T CB 1.153 70.054 68.868 0.054 0.000 1.046 44 T HN 0.507 nan 8.240 nan 0.000 0.479 45 Y N 0.762 121.118 120.300 0.094 0.000 2.477 45 Y HA 0.653 5.207 4.550 0.007 0.000 0.347 45 Y C -0.804 175.189 175.900 0.154 0.000 0.981 45 Y CA -0.684 57.616 58.100 0.332 0.000 1.033 45 Y CB 2.256 41.082 38.460 0.609 0.000 1.245 45 Y HN 0.918 nan 8.280 nan 0.000 0.455 46 S N 3.812 119.214 115.700 -0.498 0.000 2.619 46 S HA 0.882 5.356 4.470 0.007 0.000 0.280 46 S C -0.721 173.432 174.600 -0.744 0.000 1.150 46 S CA 0.329 58.199 58.200 -0.550 0.000 0.978 46 S CB 0.832 63.914 63.200 -0.196 0.000 1.041 46 S HN 1.539 nan 8.310 nan 0.000 0.485 47 G N 1.704 110.071 108.800 -0.720 0.000 2.317 47 G HA2 0.354 4.318 3.960 0.007 0.000 0.293 47 G HA3 0.354 4.318 3.960 0.007 0.000 0.293 47 G C -1.813 173.070 174.900 -0.029 0.000 1.287 47 G CA -0.398 44.513 45.100 -0.316 0.000 0.850 47 G HN 0.875 nan 8.290 nan 0.000 0.515 48 V N 2.458 122.439 119.914 0.112 0.000 2.368 48 V HA 0.385 4.509 4.120 0.007 0.000 0.266 48 V C -1.502 174.757 176.094 0.274 0.000 1.045 48 V CA -0.978 61.406 62.300 0.140 0.000 0.899 48 V CB 1.469 33.370 31.823 0.130 0.000 1.006 48 V HN 0.550 nan 8.190 nan 0.000 0.470 49 P HA 0.270 nan 4.420 nan 0.000 0.220 49 P C -0.354 177.217 177.300 0.453 0.000 1.778 49 P CA 0.191 63.434 63.100 0.239 0.000 0.912 49 P CB -0.077 31.485 31.700 -0.230 0.000 1.861 50 I N 1.280 122.092 120.570 0.403 0.000 2.433 50 I HA 0.398 4.572 4.170 0.007 0.000 0.292 50 I C 0.392 176.683 176.117 0.289 0.000 1.001 50 I CA -1.058 60.438 61.300 0.328 0.000 1.119 50 I CB 2.071 40.226 38.000 0.258 0.000 1.289 50 I HN -0.119 nan 8.210 nan 0.000 0.438 51 I N 5.407 126.108 120.570 0.218 0.000 2.406 51 I HA 0.462 4.636 4.170 0.007 0.000 0.290 51 I C 0.361 176.567 176.117 0.149 0.000 0.999 51 I CA -0.764 60.660 61.300 0.208 0.000 1.124 51 I CB 1.895 39.950 38.000 0.092 0.000 1.289 51 I HN 0.579 nan 8.210 nan 0.000 0.441 52 A N 5.164 128.078 122.820 0.158 0.000 2.491 52 A HA 0.581 4.905 4.320 0.007 0.000 0.261 52 A C 0.670 178.319 177.584 0.108 0.000 1.101 52 A CA -0.232 51.868 52.037 0.105 0.000 0.772 52 A CB 0.059 19.109 19.000 0.084 0.000 1.043 52 A HN 0.866 nan 8.150 nan 0.000 0.501 53 A N 3.222 126.096 122.820 0.090 0.000 2.520 53 A HA 0.280 4.604 4.320 0.007 0.000 0.235 53 A C 1.058 178.701 177.584 0.099 0.000 1.065 53 A CA 0.031 52.122 52.037 0.091 0.000 0.764 53 A CB 0.042 19.100 19.000 0.095 0.000 1.002 53 A HN 1.033 nan 8.150 nan 0.000 0.502 54 N N 2.174 120.932 118.700 0.096 0.000 2.482 54 N HA 0.011 4.755 4.740 0.007 0.000 0.220 54 N C -0.289 175.288 175.510 0.112 0.000 1.255 54 N CA 0.192 53.309 53.050 0.112 0.000 0.850 54 N CB -0.353 38.199 38.487 0.107 0.000 1.127 54 N HN 0.652 nan 8.380 nan 0.000 0.475 55 M N 1.050 120.706 119.600 0.092 0.000 2.242 55 M HA 0.010 4.494 4.480 0.007 0.000 0.344 55 M C 1.196 177.494 176.300 -0.004 0.000 1.140 55 M CA -0.481 54.845 55.300 0.044 0.000 1.160 55 M CB 0.877 33.514 32.600 0.063 0.000 1.491 55 M HN 0.030 nan 8.290 nan 0.000 0.459 56 D N 0.301 120.613 120.400 -0.147 0.000 2.311 56 D HA -0.157 4.487 4.640 0.007 0.000 0.212 56 D C 1.318 177.431 176.300 -0.313 0.000 0.972 56 D CA 1.800 55.503 54.000 -0.494 0.000 0.887 56 D CB -0.559 39.974 40.800 -0.445 0.000 0.915 56 D HN 0.742 nan 8.370 nan 0.000 0.497 57 T N -3.234 111.227 114.554 -0.155 0.000 3.060 57 T HA 0.253 4.607 4.350 0.007 0.000 0.249 57 T C 1.681 176.402 174.700 0.034 0.000 1.079 57 T CA 0.134 62.209 62.100 -0.043 0.000 1.013 57 T CB 0.408 69.278 68.868 0.002 0.000 0.975 57 T HN 0.088 nan 8.240 nan 0.000 0.518 58 V N 0.362 120.310 119.914 0.057 0.000 3.029 58 V HA 0.429 4.553 4.120 0.007 0.000 0.230 58 V C 1.903 178.037 176.094 0.067 0.000 1.254 58 V CA 0.451 62.786 62.300 0.059 0.000 1.276 58 V CB -0.240 31.629 31.823 0.076 0.000 1.080 58 V HN 0.500 nan 8.190 nan 0.000 0.495 59 G N 2.903 111.761 108.800 0.097 0.000 3.343 59 G HA2 0.376 4.340 3.960 0.007 0.000 0.264 59 G HA3 0.376 4.340 3.960 0.007 0.000 0.264 59 G C 0.371 175.278 174.900 0.011 0.000 0.884 59 G CA 0.606 45.745 45.100 0.064 0.000 1.916 59 G HN 0.492 nan 8.290 nan 0.000 0.618 60 T N -2.533 112.020 114.554 -0.002 0.000 2.944 60 T HA 0.485 4.839 4.350 0.007 0.000 0.284 60 T C 0.985 175.561 174.700 -0.207 0.000 1.010 60 T CA -0.742 61.332 62.100 -0.042 0.000 1.025 60 T CB 1.194 70.116 68.868 0.090 0.000 1.079 60 T HN -0.041 nan 8.240 nan 0.000 0.516 61 F N 0.728 120.525 119.950 -0.255 0.000 2.186 61 F HA 0.105 4.636 4.527 0.007 0.000 0.299 61 F C 2.402 178.036 175.800 -0.277 0.000 1.090 61 F CA 0.996 58.586 58.000 -0.683 0.000 1.307 61 F CB -1.019 37.413 39.000 -0.947 0.000 1.019 61 F HN 0.604 nan 8.300 nan 0.000 0.489 62 E N -0.660 119.599 120.200 0.098 0.000 2.150 62 E HA -0.206 4.148 4.350 0.007 0.000 0.193 62 E C 2.084 178.732 176.600 0.080 0.000 0.985 62 E CA 1.010 57.478 56.400 0.113 0.000 0.814 62 E CB -0.439 29.331 29.700 0.118 0.000 0.752 62 E HN 0.258 nan 8.360 nan 0.000 0.466 63 M N 0.640 120.267 119.600 0.046 0.000 2.086 63 M HA -0.052 4.432 4.480 0.007 0.000 0.261 63 M C 2.062 178.390 176.300 0.046 0.000 1.067 63 M CA 1.795 57.112 55.300 0.030 0.000 1.116 63 M CB -0.531 32.078 32.600 0.015 0.000 1.348 63 M HN 0.103 nan 8.290 nan 0.000 0.407 64 A N 0.274 123.110 122.820 0.026 0.000 1.903 64 A HA -0.288 4.036 4.320 0.007 0.000 0.219 64 A C 2.147 179.821 177.584 0.151 0.000 1.191 64 A CA 2.476 54.553 52.037 0.068 0.000 0.638 64 A CB -0.890 18.112 19.000 0.003 0.000 0.823 64 A HN 0.652 nan 8.150 nan 0.000 0.451 65 K N -0.705 119.809 120.400 0.190 0.000 2.097 65 K HA -0.059 4.265 4.320 0.007 0.000 0.206 65 K C 1.833 178.499 176.600 0.111 0.000 1.049 65 K CA 1.418 57.811 56.287 0.176 0.000 0.933 65 K CB -0.343 32.262 32.500 0.176 0.000 0.717 65 K HN 0.350 nan 8.250 nan 0.000 0.442 66 V N 1.163 121.143 119.914 0.109 0.000 2.407 66 V HA -0.177 3.947 4.120 0.007 0.000 0.245 66 V C 2.070 178.296 176.094 0.219 0.000 1.041 66 V CA 1.223 63.600 62.300 0.128 0.000 1.040 66 V CB -0.307 31.573 31.823 0.095 0.000 0.671 66 V HN 0.149 nan 8.190 nan 0.000 0.455 67 L N -0.425 120.907 121.223 0.183 0.000 2.083 67 L HA -0.164 4.180 4.340 0.007 0.000 0.209 67 L C 2.520 179.535 176.870 0.242 0.000 1.083 67 L CA 1.776 56.752 54.840 0.226 0.000 0.752 67 L CB -1.063 41.084 42.059 0.147 0.000 0.899 67 L HN 0.360 nan 8.230 nan 0.000 0.433 68 C N -0.564 118.833 119.300 0.161 0.000 2.413 68 C HA -0.198 4.266 4.460 0.007 0.000 0.277 68 C C 2.652 177.668 174.990 0.044 0.000 1.265 68 C CA 0.576 59.660 59.018 0.111 0.000 1.752 68 C CB -0.862 26.919 27.740 0.068 0.000 1.998 68 C HN 0.487 nan 8.230 nan 0.000 0.489 69 K N -0.071 120.315 120.400 -0.024 0.000 2.218 69 K HA -0.154 4.170 4.320 0.007 0.000 0.205 69 K C 1.104 177.479 176.600 -0.376 0.000 1.046 69 K CA 1.494 57.634 56.287 -0.245 0.000 0.933 69 K CB -0.309 31.941 32.500 -0.415 0.000 0.728 69 K HN 0.548 nan 8.250 nan 0.000 0.454 70 F N 0.347 120.318 119.950 0.036 0.000 2.664 70 F HA 0.119 4.651 4.527 0.007 0.000 0.303 70 F C 0.529 176.371 175.800 0.071 0.000 1.092 70 F CA -0.245 57.780 58.000 0.042 0.000 1.305 70 F CB 0.386 39.407 39.000 0.034 0.000 1.054 70 F HN -0.180 nan 8.300 nan 0.000 0.565 71 S N 0.369 116.195 115.700 0.211 0.000 3.561 71 S HA -0.197 4.277 4.470 0.007 0.000 0.318 71 S C 0.084 174.864 174.600 0.300 0.000 1.181 71 S CA -0.002 58.350 58.200 0.252 0.000 0.916 71 S CB -2.098 61.208 63.200 0.177 0.000 0.966 71 S HN 0.142 nan 8.310 nan 0.000 0.550 72 L N 0.150 121.553 121.223 0.300 0.000 2.439 72 L HA 0.753 5.097 4.340 0.007 0.000 0.259 72 L C 0.227 177.290 176.870 0.322 0.000 1.129 72 L CA 0.116 55.135 54.840 0.297 0.000 0.803 72 L CB 0.316 42.516 42.059 0.234 0.000 1.161 72 L HN 0.320 nan 8.230 nan 0.000 0.462 73 F N -0.491 119.567 119.950 0.180 0.000 2.458 73 F HA 0.575 5.106 4.527 0.006 0.000 0.330 73 F C -0.194 175.670 175.800 0.106 0.000 1.082 73 F CA -0.214 57.875 58.000 0.150 0.000 0.995 73 F CB 1.669 40.727 39.000 0.096 0.000 1.170 73 F HN 0.313 nan 8.300 nan 0.000 0.478 74 T N 4.271 118.829 114.554 0.008 0.000 2.840 74 T HA 0.556 4.910 4.350 0.007 0.000 0.287 74 T C -0.745 174.050 174.700 0.159 0.000 0.991 74 T CA -0.535 61.628 62.100 0.106 0.000 0.964 74 T CB 1.298 70.168 68.868 0.003 0.000 0.954 74 T HN 0.710 nan 8.240 nan 0.000 0.438 75 A N 3.887 126.858 122.820 0.252 0.000 2.415 75 A HA 0.565 4.889 4.320 0.007 0.000 0.309 75 A C 0.495 178.158 177.584 0.131 0.000 1.356 75 A CA -0.466 51.703 52.037 0.221 0.000 0.998 75 A CB -0.323 18.784 19.000 0.178 0.000 1.145 75 A HN 0.735 nan 8.150 nan 0.000 0.545 76 V N 4.240 124.224 119.914 0.116 0.000 2.740 76 V HA 0.079 4.203 4.120 0.007 0.000 0.303 76 V C 0.983 177.111 176.094 0.057 0.000 1.054 76 V CA 0.023 62.318 62.300 -0.008 0.000 1.106 76 V CB -0.100 31.671 31.823 -0.087 0.000 0.957 76 V HN 1.077 nan 8.190 nan 0.000 0.486 77 H N 3.182 122.246 119.070 -0.011 0.000 2.660 77 H HA 0.281 4.841 4.556 0.007 0.000 0.374 77 H C 0.725 176.047 175.328 -0.010 0.000 1.291 77 H CA -0.560 55.472 56.048 -0.027 0.000 1.437 77 H CB 0.329 30.043 29.762 -0.080 0.000 1.509 77 H HN 0.612 nan 8.280 nan 0.000 0.614 78 K N 0.548 120.984 120.400 0.060 0.000 2.500 78 K HA 0.074 4.398 4.320 0.007 0.000 0.206 78 K C -0.444 175.918 176.600 -0.397 0.000 1.034 78 K CA -0.226 55.975 56.287 -0.144 0.000 1.179 78 K CB 0.042 32.410 32.500 -0.218 0.000 0.884 78 K HN 0.692 nan 8.250 nan 0.000 0.493 79 H N 0.077 119.246 119.070 0.165 0.000 2.567 79 H HA 0.156 4.717 4.556 0.007 0.000 0.267 79 H C -0.862 174.533 175.328 0.113 0.000 1.148 79 H CA -0.451 55.614 56.048 0.030 0.000 1.031 79 H CB -0.019 29.588 29.762 -0.258 0.000 1.691 79 H HN 0.114 nan 8.280 nan 0.000 0.588 80 Y N 1.819 122.247 120.300 0.213 0.000 2.376 80 Y HA 0.195 4.750 4.550 0.007 0.000 0.325 80 Y C 1.136 177.216 175.900 0.300 0.000 1.199 80 Y CA -0.885 57.322 58.100 0.179 0.000 1.206 80 Y CB 1.208 39.620 38.460 -0.081 0.000 1.229 80 Y HN 0.020 nan 8.280 nan 0.000 0.480 81 S N 1.639 117.631 115.700 0.487 0.000 2.632 81 S HA 0.154 4.628 4.470 0.007 0.000 0.267 81 S C 0.912 175.775 174.600 0.439 0.000 1.276 81 S CA -0.727 57.693 58.200 0.366 0.000 0.998 81 S CB 0.879 64.237 63.200 0.263 0.000 0.953 81 S HN 0.745 nan 8.310 nan 0.000 0.547 82 L N 2.652 124.048 121.223 0.287 0.000 2.079 82 L HA -0.049 4.295 4.340 0.007 0.000 0.210 82 L C 2.326 179.342 176.870 0.243 0.000 1.081 82 L CA 1.636 56.620 54.840 0.240 0.000 0.752 82 L CB -0.714 41.406 42.059 0.101 0.000 0.896 82 L HN 0.726 nan 8.230 nan 0.000 0.433 83 V N -0.502 119.525 119.914 0.189 0.000 2.287 83 V HA -0.365 3.759 4.120 0.007 0.000 0.248 83 V C 2.536 178.719 176.094 0.148 0.000 1.053 83 V CA 2.185 64.570 62.300 0.143 0.000 1.027 83 V CB -0.679 31.213 31.823 0.116 0.000 0.646 83 V HN 0.574 nan 8.190 nan 0.000 0.447 84 Q N -1.644 118.274 119.800 0.198 0.000 2.096 84 Q HA -0.258 4.086 4.340 0.007 0.000 0.204 84 Q C 2.111 178.114 176.000 0.005 0.000 0.982 84 Q CA 2.271 58.158 55.803 0.139 0.000 0.850 84 Q CB -0.265 28.628 28.738 0.259 0.000 0.901 84 Q HN 0.736 nan 8.270 nan 0.000 0.422 85 W N 1.335 122.658 121.300 0.038 0.000 2.354 85 W HA -0.197 4.468 4.660 0.007 0.000 0.315 85 W C 2.403 178.873 176.519 -0.083 0.000 1.206 85 W CA 1.330 58.663 57.345 -0.021 0.000 1.290 85 W CB -0.182 29.339 29.460 0.103 0.000 1.152 85 W HN 0.199 nan 8.180 nan 0.000 0.489 86 Q N -0.342 119.578 119.800 0.200 0.000 2.050 86 Q HA -0.237 4.107 4.340 0.007 0.000 0.202 86 Q C 2.116 178.113 176.000 -0.006 0.000 0.980 86 Q CA 1.373 57.227 55.803 0.085 0.000 0.840 86 Q CB -0.558 28.223 28.738 0.071 0.000 0.898 86 Q HN 0.206 nan 8.270 nan 0.000 0.424 87 E N 0.617 120.805 120.200 -0.019 0.000 2.070 87 E HA -0.203 4.151 4.350 0.007 0.000 0.197 87 E C 1.719 178.226 176.600 -0.155 0.000 1.004 87 E CA 1.120 57.479 56.400 -0.068 0.000 0.805 87 E CB -0.207 29.469 29.700 -0.039 0.000 0.744 87 E HN 0.294 nan 8.360 nan 0.000 0.451 88 F N 1.014 120.699 119.950 -0.441 0.000 2.102 88 F HA -0.143 4.389 4.527 0.007 0.000 0.298 88 F C 2.218 177.798 175.800 -0.367 0.000 1.105 88 F CA 1.849 59.474 58.000 -0.625 0.000 1.239 88 F CB -0.633 37.446 39.000 -1.534 0.000 0.991 88 F HN 0.035 nan 8.300 nan 0.000 0.474 89 A N 0.391 123.011 122.820 -0.332 0.000 1.933 89 A HA -0.048 4.276 4.320 0.007 0.000 0.218 89 A C 2.504 179.932 177.584 -0.260 0.000 1.175 89 A CA 1.667 53.540 52.037 -0.273 0.000 0.628 89 A CB -1.848 17.139 19.000 -0.022 0.000 0.814 89 A HN 0.538 nan 8.150 nan 0.000 0.444 90 G N -0.987 107.699 108.800 -0.190 0.000 2.446 90 G HA2 -0.238 3.726 3.960 0.007 0.000 0.217 90 G HA3 -0.238 3.726 3.960 0.007 0.000 0.217 90 G C 1.545 176.332 174.900 -0.188 0.000 1.168 90 G CA 1.042 46.054 45.100 -0.147 0.000 0.771 90 G HN 0.532 nan 8.290 nan 0.000 0.551 91 Q N 0.122 119.770 119.800 -0.252 0.000 2.269 91 Q HA 0.026 4.370 4.340 0.007 0.000 0.201 91 Q C 0.317 176.135 176.000 -0.303 0.000 0.946 91 Q CA 0.652 56.314 55.803 -0.235 0.000 0.877 91 Q CB 0.110 28.727 28.738 -0.203 0.000 0.963 91 Q HN 0.542 nan 8.270 nan 0.000 0.472 92 N N 0.988 119.392 118.700 -0.494 0.000 2.696 92 N HA 0.116 4.860 4.740 0.007 0.000 0.308 92 N C -2.196 173.049 175.510 -0.442 0.000 1.915 92 N CA -0.904 51.823 53.050 -0.538 0.000 0.906 92 N CB 1.124 39.046 38.487 -0.941 0.000 1.284 92 N HN -0.028 nan 8.380 nan 0.000 0.488 93 P HA -0.138 nan 4.420 nan 0.000 0.219 93 P C 0.105 177.319 177.300 -0.142 0.000 1.146 93 P CA 1.239 64.230 63.100 -0.183 0.000 0.808 93 P CB 0.387 32.010 31.700 -0.128 0.000 0.779 94 D N -1.272 119.042 120.400 -0.143 0.000 2.340 94 D HA 0.026 4.670 4.640 0.007 0.000 0.220 94 D C 0.620 176.863 176.300 -0.094 0.000 1.039 94 D CA 0.374 54.310 54.000 -0.107 0.000 0.866 94 D CB 0.037 40.780 40.800 -0.096 0.000 0.913 94 D HN 0.217 nan 8.370 nan 0.000 0.523 95 C N 0.349 119.590 119.300 -0.100 0.000 2.884 95 C HA 0.263 4.727 4.460 0.007 0.000 0.287 95 C C 2.161 177.190 174.990 0.066 0.000 1.310 95 C CA -0.343 58.672 59.018 -0.006 0.000 1.725 95 C CB -0.890 26.891 27.740 0.067 0.000 2.060 95 C HN 0.295 nan 8.230 nan 0.000 0.618 96 L N 1.081 122.320 121.223 0.026 0.000 2.554 96 L HA 0.077 4.421 4.340 0.007 0.000 0.225 96 L C 2.642 179.562 176.870 0.083 0.000 1.104 96 L CA 0.675 55.579 54.840 0.106 0.000 0.866 96 L CB -0.471 41.647 42.059 0.098 0.000 1.047 96 L HN 0.465 nan 8.230 nan 0.000 0.468 97 E N 0.751 120.948 120.200 -0.005 0.000 2.216 97 E HA -0.171 4.183 4.350 0.007 0.000 0.192 97 E C 0.421 177.069 176.600 0.080 0.000 0.988 97 E CA 0.932 57.334 56.400 0.004 0.000 0.834 97 E CB -0.023 29.584 29.700 -0.154 0.000 0.772 97 E HN 0.625 nan 8.360 nan 0.000 0.479 98 H N 0.086 119.104 119.070 -0.087 0.000 2.474 98 H HA 0.337 4.897 4.556 0.007 0.000 0.250 98 H C -1.219 173.453 175.328 -1.094 0.000 1.307 98 H CA -0.805 54.933 56.048 -0.518 0.000 1.058 98 H CB 0.557 30.210 29.762 -0.182 0.000 1.693 98 H HN 0.013 nan 8.280 nan 0.000 0.552 99 L N 1.550 122.448 121.223 -0.540 0.000 2.386 99 L HA 0.677 5.021 4.340 0.007 0.000 0.271 99 L C -0.623 176.251 176.870 0.008 0.000 0.993 99 L CA -0.666 54.007 54.840 -0.278 0.000 0.819 99 L CB 1.674 43.803 42.059 0.117 0.000 1.294 99 L HN 0.304 nan 8.230 nan 0.000 0.414 100 A N 2.884 125.822 122.820 0.197 0.000 2.350 100 A HA 0.934 5.258 4.320 0.007 0.000 0.324 100 A C -0.696 177.090 177.584 0.336 0.000 1.118 100 A CA -0.278 51.983 52.037 0.372 0.000 0.783 100 A CB 1.329 20.583 19.000 0.423 0.000 1.236 100 A HN 0.839 nan 8.150 nan 0.000 0.457 101 A N 1.426 124.395 122.820 0.247 0.000 2.301 101 A HA 0.709 5.033 4.320 0.007 0.000 0.312 101 A C 0.280 177.933 177.584 0.114 0.000 1.182 101 A CA -0.285 51.852 52.037 0.167 0.000 0.826 101 A CB 0.390 19.297 19.000 -0.156 0.000 1.134 101 A HN 0.899 nan 8.150 nan 0.000 0.501 102 S N 0.359 116.137 115.700 0.131 0.000 2.621 102 S HA 0.826 5.300 4.470 0.007 0.000 0.302 102 S C -0.156 174.501 174.600 0.095 0.000 1.093 102 S CA -0.492 57.778 58.200 0.116 0.000 1.017 102 S CB 1.569 64.839 63.200 0.117 0.000 1.077 102 S HN 1.226 nan 8.310 nan 0.000 0.517 103 S N 0.331 116.114 115.700 0.138 0.000 2.537 103 S HA 0.687 5.161 4.470 0.007 0.000 0.271 103 S C -0.054 174.646 174.600 0.166 0.000 1.148 103 S CA -0.442 57.853 58.200 0.158 0.000 0.868 103 S CB 0.837 64.204 63.200 0.277 0.000 1.115 103 S HN 0.923 nan 8.310 nan 0.000 0.461 104 G N 0.809 109.652 108.800 0.070 0.000 2.508 104 G HA2 0.409 4.374 3.960 0.007 0.000 0.278 104 G HA3 0.409 4.374 3.960 0.007 0.000 0.278 104 G C 1.104 175.879 174.900 -0.207 0.000 1.389 104 G CA 0.272 45.361 45.100 -0.018 0.000 1.050 104 G HN 1.234 nan 8.290 nan 0.000 0.522 105 T N -2.708 111.588 114.554 -0.431 0.000 3.081 105 T HA 0.249 4.603 4.350 0.007 0.000 0.255 105 T C 1.322 175.770 174.700 -0.421 0.000 1.113 105 T CA 0.513 62.016 62.100 -0.995 0.000 1.082 105 T CB -0.165 68.384 68.868 -0.532 0.000 0.939 105 T HN 0.717 nan 8.240 nan 0.000 0.506 106 G N 0.915 109.623 108.800 -0.153 0.000 2.432 106 G HA2 0.287 4.251 3.960 0.007 0.000 0.239 106 G HA3 0.287 4.251 3.960 0.007 0.000 0.239 106 G C 0.951 175.900 174.900 0.082 0.000 1.291 106 G CA 0.070 45.161 45.100 -0.015 0.000 0.863 106 G HN 0.226 nan 8.290 nan 0.000 0.560 107 S N 1.475 117.241 115.700 0.110 0.000 2.374 107 S HA -0.233 4.241 4.470 0.007 0.000 0.227 107 S C 2.677 177.385 174.600 0.179 0.000 1.037 107 S CA 2.321 60.624 58.200 0.172 0.000 1.024 107 S CB -0.388 62.886 63.200 0.123 0.000 0.861 107 S HN 0.757 nan 8.310 nan 0.000 0.456 108 S N 0.663 116.431 115.700 0.114 0.000 2.356 108 S HA -0.162 4.312 4.470 0.007 0.000 0.223 108 S C 1.607 176.260 174.600 0.087 0.000 1.032 108 S CA 1.899 60.151 58.200 0.088 0.000 1.005 108 S CB -0.987 62.250 63.200 0.062 0.000 0.867 108 S HN 0.613 nan 8.310 nan 0.000 0.449 109 D N 0.296 120.751 120.400 0.092 0.000 2.116 109 D HA -0.103 4.542 4.640 0.007 0.000 0.193 109 D C 1.541 177.944 176.300 0.172 0.000 0.998 109 D CA 1.220 55.276 54.000 0.093 0.000 0.836 109 D CB -0.588 40.261 40.800 0.082 0.000 0.951 109 D HN 0.481 nan 8.370 nan 0.000 0.449 110 F N 1.440 121.464 119.950 0.123 0.000 2.134 110 F HA -0.124 4.407 4.527 0.007 0.000 0.299 110 F C 2.302 178.167 175.800 0.108 0.000 1.097 110 F CA 1.463 59.572 58.000 0.181 0.000 1.264 110 F CB -0.306 38.867 39.000 0.289 0.000 1.001 110 F HN -0.085 nan 8.300 nan 0.000 0.479 111 E N -0.100 120.102 120.200 0.004 0.000 2.049 111 E HA -0.308 4.046 4.350 0.007 0.000 0.198 111 E C 2.253 178.775 176.600 -0.130 0.000 1.007 111 E CA 2.126 58.476 56.400 -0.083 0.000 0.809 111 E CB -0.225 29.490 29.700 0.025 0.000 0.749 111 E HN 0.561 nan 8.360 nan 0.000 0.450 112 Q N -0.172 119.584 119.800 -0.072 0.000 2.061 112 Q HA -0.209 4.135 4.340 0.007 0.000 0.204 112 Q C 2.371 178.270 176.000 -0.168 0.000 0.984 112 Q CA 1.532 57.285 55.803 -0.084 0.000 0.846 112 Q CB -0.247 28.468 28.738 -0.037 0.000 0.902 112 Q HN 0.294 nan 8.270 nan 0.000 0.421 113 L N 1.192 122.301 121.223 -0.189 0.000 2.012 113 L HA -0.214 4.130 4.340 0.007 0.000 0.210 113 L C 1.936 178.588 176.870 -0.365 0.000 1.073 113 L CA 1.857 56.535 54.840 -0.269 0.000 0.748 113 L CB -0.300 41.650 42.059 -0.182 0.000 0.891 113 L HN 0.163 nan 8.230 nan 0.000 0.431 114 E N -0.795 119.160 120.200 -0.407 0.000 2.058 114 E HA -0.299 4.055 4.350 0.007 0.000 0.194 114 E C 2.153 178.647 176.600 -0.177 0.000 0.997 114 E CA 1.788 58.033 56.400 -0.259 0.000 0.801 114 E CB -0.222 29.293 29.700 -0.308 0.000 0.746 114 E HN 0.678 nan 8.360 nan 0.000 0.450 115 Q N 0.260 119.953 119.800 -0.179 0.000 2.061 115 Q HA -0.189 4.155 4.340 0.007 0.000 0.204 115 Q C 2.326 178.222 176.000 -0.172 0.000 0.984 115 Q CA 1.262 56.986 55.803 -0.132 0.000 0.846 115 Q CB -0.208 28.471 28.738 -0.098 0.000 0.902 115 Q HN 0.327 nan 8.270 nan 0.000 0.421 116 I N 0.555 120.955 120.570 -0.284 0.000 2.179 116 I HA -0.304 3.870 4.170 0.007 0.000 0.242 116 I C 2.205 178.118 176.117 -0.340 0.000 1.088 116 I CA 1.162 62.202 61.300 -0.433 0.000 1.357 116 I CB -0.219 37.283 38.000 -0.830 0.000 1.051 116 I HN 0.177 nan 8.210 nan 0.000 0.409 117 L N 0.020 121.045 121.223 -0.330 0.000 2.083 117 L HA -0.210 4.134 4.340 0.007 0.000 0.209 117 L C 2.528 179.346 176.870 -0.088 0.000 1.083 117 L CA 1.437 56.121 54.840 -0.259 0.000 0.752 117 L CB -0.653 41.087 42.059 -0.531 0.000 0.899 117 L HN 0.299 nan 8.230 nan 0.000 0.433 118 E N 0.194 120.359 120.200 -0.058 0.000 2.047 118 E HA -0.198 4.156 4.350 0.007 0.000 0.191 118 E C 2.242 178.835 176.600 -0.013 0.000 0.987 118 E CA 1.272 57.671 56.400 -0.001 0.000 0.799 118 E CB -0.124 29.573 29.700 -0.003 0.000 0.752 118 E HN 0.494 nan 8.360 nan 0.000 0.449 119 A N 0.880 123.673 122.820 -0.044 0.000 2.067 119 A HA 0.007 4.331 4.320 0.007 0.000 0.217 119 A C 1.185 178.763 177.584 -0.009 0.000 1.156 119 A CA 0.482 52.504 52.037 -0.024 0.000 0.683 119 A CB 0.257 19.240 19.000 -0.029 0.000 0.808 119 A HN 0.088 nan 8.150 nan 0.000 0.455 120 I N 0.660 121.214 120.570 -0.027 0.000 2.595 120 I HA 0.210 4.384 4.170 0.007 0.000 0.275 120 I C -2.248 173.885 176.117 0.027 0.000 1.092 120 I CA -1.531 59.778 61.300 0.015 0.000 1.145 120 I CB 1.140 39.171 38.000 0.052 0.000 1.276 120 I HN 0.038 nan 8.210 nan 0.000 0.497 121 P HA -0.055 nan 4.420 nan 0.000 0.237 121 P C 0.911 178.246 177.300 0.059 0.000 1.178 121 P CA 0.893 64.031 63.100 0.064 0.000 0.766 121 P CB 0.535 32.266 31.700 0.053 0.000 0.876 122 Q N -0.362 119.473 119.800 0.057 0.000 2.436 122 Q HA 0.025 4.369 4.340 0.007 0.000 0.209 122 Q C 0.641 176.700 176.000 0.099 0.000 0.965 122 Q CA 0.521 56.360 55.803 0.061 0.000 0.910 122 Q CB -0.567 28.203 28.738 0.053 0.000 0.980 122 Q HN 0.111 nan 8.270 nan 0.000 0.491 123 V N 2.101 122.089 119.914 0.122 0.000 2.387 123 V HA 0.068 4.193 4.120 0.007 0.000 0.260 123 V C 0.600 176.784 176.094 0.151 0.000 1.054 123 V CA 0.018 62.421 62.300 0.173 0.000 0.967 123 V CB 0.971 32.880 31.823 0.144 0.000 1.036 123 V HN 0.136 nan 8.190 nan 0.000 0.481 124 K N 3.931 124.420 120.400 0.148 0.000 2.373 124 K HA 0.275 4.599 4.320 0.007 0.000 0.202 124 K C -0.569 175.933 176.600 -0.164 0.000 1.025 124 K CA 0.187 56.394 56.287 -0.133 0.000 1.115 124 K CB 0.420 32.827 32.500 -0.156 0.000 0.858 124 K HN 0.605 nan 8.250 nan 0.000 0.525 125 Y N -0.013 120.386 120.300 0.165 0.000 2.425 125 Y HA 0.489 5.043 4.550 0.007 0.000 0.344 125 Y C 0.091 176.057 175.900 0.110 0.000 0.969 125 Y CA -0.944 57.248 58.100 0.153 0.000 1.052 125 Y CB 1.860 40.496 38.460 0.293 0.000 1.215 125 Y HN -0.242 nan 8.280 nan 0.000 0.451 126 I N 2.598 123.276 120.570 0.180 0.000 2.474 126 I HA 0.380 4.554 4.170 0.007 0.000 0.294 126 I C -0.996 175.179 176.117 0.097 0.000 1.005 126 I CA -0.776 60.571 61.300 0.078 0.000 1.113 126 I CB 1.793 39.772 38.000 -0.036 0.000 1.289 126 I HN 0.594 nan 8.210 nan 0.000 0.436 127 C N 7.963 127.329 119.300 0.110 0.000 2.335 127 C HA 0.519 4.983 4.460 0.007 0.000 0.318 127 C C -0.228 174.850 174.990 0.147 0.000 1.150 127 C CA -0.582 58.498 59.018 0.103 0.000 1.466 127 C CB -0.807 26.995 27.740 0.102 0.000 2.024 127 C HN 0.627 nan 8.230 nan 0.000 0.429 128 L N 5.342 126.681 121.223 0.193 0.000 2.265 128 L HA 0.496 4.841 4.340 0.007 0.000 0.288 128 L C -0.376 176.696 176.870 0.336 0.000 1.058 128 L CA 0.370 55.417 54.840 0.345 0.000 0.809 128 L CB 0.849 43.163 42.059 0.426 0.000 1.179 128 L HN 0.613 nan 8.230 nan 0.000 0.429 129 D N 3.125 123.658 120.400 0.222 0.000 2.855 129 D HA 0.547 5.191 4.640 0.007 0.000 0.241 129 D C -1.120 175.120 176.300 -0.101 0.000 1.277 129 D CA -0.159 53.862 54.000 0.035 0.000 0.918 129 D CB 2.117 42.943 40.800 0.044 0.000 1.462 129 D HN 0.228 nan 8.370 nan 0.000 0.559 130 V N 0.632 120.366 119.914 -0.301 0.000 3.078 130 V HA 0.871 4.995 4.120 0.007 0.000 0.311 130 V C 1.073 177.014 176.094 -0.255 0.000 1.138 130 V CA -0.316 61.786 62.300 -0.329 0.000 1.007 130 V CB 1.146 32.628 31.823 -0.569 0.000 1.045 130 V HN 0.465 nan 8.190 nan 0.000 0.432 131 A N 1.502 124.223 122.820 -0.166 0.000 1.930 131 A HA 0.047 4.371 4.320 0.007 0.000 0.217 131 A C 1.155 178.684 177.584 -0.092 0.000 1.175 131 A CA 1.946 53.922 52.037 -0.103 0.000 0.627 131 A CB -0.606 18.353 19.000 -0.069 0.000 0.815 131 A HN 1.002 nan 8.150 nan 0.000 0.443 132 N N -0.192 118.436 118.700 -0.120 0.000 2.706 132 N HA 0.376 5.120 4.740 0.007 0.000 0.240 132 N C 0.638 176.076 175.510 -0.121 0.000 1.039 132 N CA 0.275 53.298 53.050 -0.044 0.000 0.888 132 N CB 0.826 39.313 38.487 0.000 0.000 1.128 132 N HN 0.066 nan 8.380 nan 0.000 0.512 133 G N 0.955 109.669 108.800 -0.142 0.000 2.776 133 G HA2 -0.136 3.828 3.960 0.007 0.000 0.209 133 G HA3 -0.136 3.828 3.960 0.007 0.000 0.209 133 G C 0.389 175.300 174.900 0.018 0.000 1.145 133 G CA 0.451 45.441 45.100 -0.182 0.000 0.791 133 G HN 0.591 nan 8.290 nan 0.000 0.530 134 Y N 1.237 121.563 120.300 0.044 0.000 2.482 134 Y HA 0.153 4.707 4.550 0.007 0.000 0.270 134 Y C 1.898 177.849 175.900 0.085 0.000 1.152 134 Y CA -0.000 58.136 58.100 0.061 0.000 1.292 134 Y CB 0.357 38.827 38.460 0.017 0.000 1.070 134 Y HN 0.197 nan 8.280 nan 0.000 0.528 135 S N -0.169 115.668 115.700 0.229 0.000 2.565 135 S HA 0.020 4.494 4.470 0.007 0.000 0.276 135 S C 1.115 175.838 174.600 0.204 0.000 1.326 135 S CA -0.569 57.747 58.200 0.194 0.000 1.045 135 S CB 1.649 64.953 63.200 0.172 0.000 0.918 135 S HN 0.459 nan 8.310 nan 0.000 0.505 136 E N 0.755 121.048 120.200 0.155 0.000 2.085 136 E HA -0.272 4.082 4.350 0.007 0.000 0.194 136 E C 1.835 178.519 176.600 0.141 0.000 0.994 136 E CA 1.403 57.874 56.400 0.118 0.000 0.801 136 E CB -0.242 29.506 29.700 0.081 0.000 0.743 136 E HN 0.884 nan 8.360 nan 0.000 0.453 137 H N -0.579 118.545 119.070 0.089 0.000 2.319 137 H HA -0.206 4.354 4.556 0.007 0.000 0.297 137 H C 1.966 177.391 175.328 0.161 0.000 1.097 137 H CA 1.906 58.011 56.048 0.094 0.000 1.285 137 H CB -0.314 29.492 29.762 0.072 0.000 1.368 137 H HN 0.280 nan 8.280 nan 0.000 0.495 138 F N 0.964 121.035 119.950 0.201 0.000 2.146 138 F HA -0.149 4.382 4.527 0.007 0.000 0.298 138 F C 2.555 178.426 175.800 0.118 0.000 1.096 138 F CA 1.106 59.203 58.000 0.163 0.000 1.275 138 F CB -0.754 38.310 39.000 0.107 0.000 1.008 138 F HN -0.051 nan 8.300 nan 0.000 0.480 139 V N 0.436 120.352 119.914 0.004 0.000 2.332 139 V HA -0.268 3.856 4.120 0.007 0.000 0.248 139 V C 2.419 178.416 176.094 -0.163 0.000 1.055 139 V CA 2.139 64.360 62.300 -0.132 0.000 1.038 139 V CB -0.630 31.173 31.823 -0.033 0.000 0.651 139 V HN 0.272 nan 8.190 nan 0.000 0.450 140 E N -0.641 119.498 120.200 -0.102 0.000 2.106 140 E HA -0.174 4.180 4.350 0.007 0.000 0.192 140 E C 1.989 178.496 176.600 -0.155 0.000 0.984 140 E CA 1.065 57.389 56.400 -0.126 0.000 0.806 140 E CB -0.364 29.266 29.700 -0.116 0.000 0.750 140 E HN 0.634 nan 8.360 nan 0.000 0.458 141 F N 1.574 121.338 119.950 -0.310 0.000 2.134 141 F HA -0.198 4.333 4.527 0.007 0.000 0.299 141 F C 2.165 177.758 175.800 -0.344 0.000 1.097 141 F CA 0.904 58.711 58.000 -0.321 0.000 1.264 141 F CB -0.180 38.690 39.000 -0.216 0.000 1.001 141 F HN -0.213 nan 8.300 nan 0.000 0.479 142 V N 0.532 120.179 119.914 -0.446 0.000 2.343 142 V HA -0.318 3.806 4.120 0.007 0.000 0.247 142 V C 2.388 178.267 176.094 -0.358 0.000 1.051 142 V CA 2.213 64.225 62.300 -0.480 0.000 1.036 142 V CB -0.725 30.808 31.823 -0.483 0.000 0.654 142 V HN 0.264 nan 8.190 nan 0.000 0.451 143 K N -0.110 120.120 120.400 -0.284 0.000 2.026 143 K HA -0.199 4.125 4.320 0.007 0.000 0.208 143 K C 1.954 178.416 176.600 -0.230 0.000 1.048 143 K CA 1.885 58.047 56.287 -0.208 0.000 0.929 143 K CB -0.331 32.073 32.500 -0.160 0.000 0.713 143 K HN 0.442 nan 8.250 nan 0.000 0.439 144 D N 0.244 120.465 120.400 -0.299 0.000 2.117 144 D HA -0.128 4.516 4.640 0.007 0.000 0.197 144 D C 1.914 177.994 176.300 -0.367 0.000 0.987 144 D CA 0.915 54.720 54.000 -0.325 0.000 0.829 144 D CB -0.234 40.342 40.800 -0.373 0.000 0.961 144 D HN -0.049 nan 8.370 nan 0.000 0.460 145 V N 0.886 120.503 119.914 -0.495 0.000 2.358 145 V HA -0.197 3.927 4.120 0.007 0.000 0.246 145 V C 2.447 178.505 176.094 -0.060 0.000 1.047 145 V CA 1.272 63.398 62.300 -0.290 0.000 1.035 145 V CB -0.360 31.215 31.823 -0.413 0.000 0.658 145 V HN 0.047 nan 8.190 nan 0.000 0.452 146 R N 1.109 121.536 120.500 -0.121 0.000 2.096 146 R HA -0.163 4.181 4.340 0.007 0.000 0.235 146 R C 2.168 178.442 176.300 -0.042 0.000 1.127 146 R CA 1.833 57.905 56.100 -0.047 0.000 0.968 146 R CB -0.644 29.612 30.300 -0.074 0.000 0.861 146 R HN 0.460 nan 8.270 nan 0.000 0.440 147 K N -0.404 119.939 120.400 -0.095 0.000 2.020 147 K HA -0.215 4.109 4.320 0.007 0.000 0.212 147 K C 2.155 178.674 176.600 -0.135 0.000 1.050 147 K CA 1.910 58.135 56.287 -0.103 0.000 0.929 147 K CB -0.179 32.247 32.500 -0.124 0.000 0.714 147 K HN 0.006 nan 8.250 nan 0.000 0.443 148 R N -0.241 120.141 120.500 -0.196 0.000 2.115 148 R HA -0.036 4.308 4.340 0.007 0.000 0.230 148 R C -0.042 175.848 176.300 -0.683 0.000 1.111 148 R CA 1.317 57.160 56.100 -0.428 0.000 0.976 148 R CB 0.130 30.195 30.300 -0.391 0.000 0.870 148 R HN 0.061 nan 8.270 nan 0.000 0.445 149 F N 0.659 120.592 119.950 -0.028 0.000 2.584 149 F HA 0.387 4.918 4.527 0.007 0.000 0.328 149 F C -1.701 174.131 175.800 0.055 0.000 1.407 149 F CA -2.391 55.604 58.000 -0.009 0.000 1.145 149 F CB 1.972 40.888 39.000 -0.140 0.000 1.440 149 F HN -0.016 nan 8.300 nan 0.000 0.580 150 P HA -0.165 nan 4.420 nan 0.000 0.220 150 P C 0.587 177.957 177.300 0.116 0.000 1.148 150 P CA 1.488 64.648 63.100 0.099 0.000 0.803 150 P CB 0.396 32.124 31.700 0.047 0.000 0.782 151 Q N -1.932 117.967 119.800 0.164 0.000 2.282 151 Q HA 0.067 4.411 4.340 0.007 0.000 0.206 151 Q C -0.079 175.922 176.000 0.002 0.000 0.878 151 Q CA -0.170 55.680 55.803 0.079 0.000 0.944 151 Q CB -0.076 28.686 28.738 0.040 0.000 1.100 151 Q HN 0.459 nan 8.270 nan 0.000 0.509 152 H N 0.645 119.733 119.070 0.030 0.000 2.646 152 H HA 0.133 4.693 4.556 0.007 0.000 0.325 152 H C -0.206 175.049 175.328 -0.122 0.000 1.075 152 H CA 0.311 56.321 56.048 -0.064 0.000 1.421 152 H CB 0.886 30.600 29.762 -0.081 0.000 1.461 152 H HN -0.132 nan 8.280 nan 0.000 0.525 153 T N 5.003 119.428 114.554 -0.215 0.000 2.834 153 T HA 0.245 4.599 4.350 0.007 0.000 0.298 153 T C 0.598 175.193 174.700 -0.175 0.000 0.966 153 T CA -0.128 61.785 62.100 -0.311 0.000 1.141 153 T CB -0.074 68.363 68.868 -0.719 0.000 0.905 153 T HN 0.364 nan 8.240 nan 0.000 0.535 154 I N 4.256 124.741 120.570 -0.142 0.000 2.362 154 I HA 0.336 4.510 4.170 0.007 0.000 0.289 154 I C 0.171 176.220 176.117 -0.115 0.000 0.994 154 I CA -0.591 60.660 61.300 -0.082 0.000 1.158 154 I CB 1.345 39.310 38.000 -0.057 0.000 1.315 154 I HN 0.419 nan 8.210 nan 0.000 0.451 155 M N 5.975 125.524 119.600 -0.084 0.000 2.188 155 M HA 0.679 5.163 4.480 0.007 0.000 0.357 155 M C -0.227 176.082 176.300 0.015 0.000 1.204 155 M CA -0.206 55.039 55.300 -0.091 0.000 1.095 155 M CB 1.588 34.108 32.600 -0.132 0.000 1.604 155 M HN 0.678 nan 8.290 nan 0.000 0.464 156 A N 2.352 125.200 122.820 0.047 0.000 2.455 156 A HA 0.991 5.315 4.320 0.007 0.000 0.300 156 A C -0.527 177.175 177.584 0.197 0.000 1.040 156 A CA -0.420 51.741 52.037 0.207 0.000 0.697 156 A CB 1.784 20.892 19.000 0.181 0.000 1.265 156 A HN 0.949 nan 8.150 nan 0.000 0.407 157 G N 0.591 109.525 108.800 0.223 0.000 2.495 157 G HA2 0.524 4.488 3.960 0.007 0.000 0.294 157 G HA3 0.524 4.488 3.960 0.007 0.000 0.294 157 G C -2.013 172.791 174.900 -0.161 0.000 1.397 157 G CA -0.749 44.375 45.100 0.040 0.000 0.790 157 G HN 0.695 nan 8.290 nan 0.000 0.486 158 N N -0.782 117.812 118.700 -0.176 0.000 2.314 158 N HA 0.768 5.512 4.740 0.007 0.000 0.304 158 N C -0.094 175.384 175.510 -0.052 0.000 1.073 158 N CA -0.348 52.658 53.050 -0.072 0.000 0.822 158 N CB 2.271 40.734 38.487 -0.041 0.000 1.280 158 N HN 0.933 nan 8.380 nan 0.000 0.489 159 V N -1.463 118.420 119.914 -0.051 0.000 3.167 159 V HA 0.740 4.864 4.120 0.007 0.000 0.310 159 V C 0.145 176.243 176.094 0.006 0.000 1.207 159 V CA -0.785 61.483 62.300 -0.052 0.000 1.059 159 V CB 1.713 33.298 31.823 -0.396 0.000 1.079 159 V HN 0.417 nan 8.190 nan 0.000 0.446 160 V N -2.220 117.725 119.914 0.052 0.000 3.382 160 V HA 0.480 4.604 4.120 0.007 0.000 0.296 160 V C 0.414 176.293 176.094 -0.358 0.000 1.529 160 V CA 0.703 62.900 62.300 -0.172 0.000 1.048 160 V CB -0.466 31.205 31.823 -0.253 0.000 0.878 160 V HN 1.320 nan 8.190 nan 0.000 0.442 161 T N -3.603 110.860 114.554 -0.151 0.000 2.906 161 T HA 0.672 5.026 4.350 0.007 0.000 0.295 161 T C 1.190 175.842 174.700 -0.080 0.000 1.061 161 T CA 0.215 62.222 62.100 -0.155 0.000 1.000 161 T CB 1.579 70.402 68.868 -0.075 0.000 1.103 161 T HN 0.314 nan 8.240 nan 0.000 0.486 162 G N 1.123 109.885 108.800 -0.063 0.000 2.440 162 G HA2 -0.251 3.713 3.960 0.007 0.000 0.218 162 G HA3 -0.251 3.713 3.960 0.007 0.000 0.218 162 G C 1.331 176.209 174.900 -0.037 0.000 1.154 162 G CA 1.139 46.210 45.100 -0.048 0.000 0.767 162 G HN 0.958 nan 8.290 nan 0.000 0.552 163 E N 0.168 120.361 120.200 -0.011 0.000 2.085 163 E HA -0.183 4.171 4.350 0.007 0.000 0.194 163 E C 2.285 178.865 176.600 -0.033 0.000 0.994 163 E CA 1.463 57.861 56.400 -0.003 0.000 0.801 163 E CB -0.469 29.251 29.700 0.032 0.000 0.743 163 E HN 0.396 nan 8.360 nan 0.000 0.453 164 M N 0.754 120.309 119.600 -0.075 0.000 2.288 164 M HA 0.003 4.487 4.480 0.007 0.000 0.266 164 M C 2.201 178.404 176.300 -0.161 0.000 1.072 164 M CA 0.643 55.831 55.300 -0.186 0.000 1.132 164 M CB -0.086 32.196 32.600 -0.530 0.000 1.386 164 M HN -0.003 nan 8.290 nan 0.000 0.432 165 V N 0.350 120.184 119.914 -0.134 0.000 2.282 165 V HA -0.329 3.795 4.120 0.007 0.000 0.249 165 V C 2.108 178.161 176.094 -0.067 0.000 1.057 165 V CA 2.263 64.505 62.300 -0.096 0.000 1.032 165 V CB -0.837 30.933 31.823 -0.090 0.000 0.645 165 V HN 0.506 nan 8.190 nan 0.000 0.447 166 E N -0.355 119.812 120.200 -0.055 0.000 2.051 166 E HA -0.282 4.072 4.350 0.007 0.000 0.192 166 E C 2.311 178.889 176.600 -0.037 0.000 0.991 166 E CA 1.528 57.906 56.400 -0.037 0.000 0.799 166 E CB -0.162 29.523 29.700 -0.025 0.000 0.748 166 E HN 0.699 nan 8.360 nan 0.000 0.449 167 E N 0.667 120.840 120.200 -0.044 0.000 2.106 167 E HA -0.171 4.183 4.350 0.007 0.000 0.192 167 E C 2.062 178.629 176.600 -0.054 0.000 0.984 167 E CA 0.607 56.983 56.400 -0.042 0.000 0.806 167 E CB 0.066 29.744 29.700 -0.036 0.000 0.750 167 E HN 0.209 nan 8.360 nan 0.000 0.458 168 L N 0.465 121.650 121.223 -0.064 0.000 2.156 168 L HA -0.123 4.221 4.340 0.007 0.000 0.208 168 L C 2.418 179.250 176.870 -0.063 0.000 1.095 168 L CA 0.622 55.419 54.840 -0.073 0.000 0.770 168 L CB -0.241 41.786 42.059 -0.053 0.000 0.914 168 L HN 0.228 nan 8.230 nan 0.000 0.439 169 I N -0.192 120.353 120.570 -0.041 0.000 2.202 169 I HA -0.298 3.876 4.170 0.007 0.000 0.242 169 I C 2.356 178.460 176.117 -0.022 0.000 1.091 169 I CA 1.318 62.606 61.300 -0.021 0.000 1.368 169 I CB -0.203 37.794 38.000 -0.004 0.000 1.058 169 I HN 0.198 nan 8.210 nan 0.000 0.410 170 L N -0.134 121.073 121.223 -0.025 0.000 2.191 170 L HA -0.170 4.174 4.340 0.007 0.000 0.212 170 L C 2.353 179.200 176.870 -0.038 0.000 1.103 170 L CA 1.000 55.826 54.840 -0.024 0.000 0.769 170 L CB -0.524 41.522 42.059 -0.021 0.000 0.908 170 L HN 0.183 nan 8.230 nan 0.000 0.438 171 S N -0.834 114.832 115.700 -0.057 0.000 2.527 171 S HA 0.134 4.608 4.470 0.007 0.000 0.222 171 S C 1.468 176.012 174.600 -0.093 0.000 0.985 171 S CA 0.850 59.001 58.200 -0.082 0.000 0.921 171 S CB 0.547 63.681 63.200 -0.110 0.000 0.772 171 S HN 0.685 nan 8.310 nan 0.000 0.529 172 G N 0.440 109.196 108.800 -0.072 0.000 2.738 172 G HA2 0.025 3.989 3.960 0.007 0.000 0.195 172 G HA3 0.025 3.989 3.960 0.007 0.000 0.195 172 G C 0.126 174.992 174.900 -0.056 0.000 1.001 172 G CA -0.272 44.789 45.100 -0.065 0.000 0.759 172 G HN 0.671 nan 8.290 nan 0.000 0.494 173 A N 0.638 123.418 122.820 -0.067 0.000 2.371 173 A HA 0.580 4.904 4.320 0.007 0.000 0.257 173 A C 1.001 178.572 177.584 -0.020 0.000 1.089 173 A CA 0.771 52.773 52.037 -0.057 0.000 0.794 173 A CB 0.385 19.348 19.000 -0.061 0.000 1.029 173 A HN 0.150 nan 8.150 nan 0.000 0.488 174 D N 0.504 120.883 120.400 -0.035 0.000 2.201 174 D HA 0.121 4.765 4.640 0.007 0.000 0.209 174 D C 0.114 176.442 176.300 0.047 0.000 0.961 174 D CA 1.401 55.409 54.000 0.014 0.000 0.861 174 D CB 0.201 40.937 40.800 -0.107 0.000 0.997 174 D HN 0.543 nan 8.370 nan 0.000 0.486 175 I N 2.055 122.587 120.570 -0.063 0.000 2.478 175 I HA 0.189 4.363 4.170 0.007 0.000 0.287 175 I C -0.800 175.280 176.117 -0.062 0.000 1.042 175 I CA -0.757 60.505 61.300 -0.063 0.000 1.067 175 I CB 2.606 40.444 38.000 -0.270 0.000 1.233 175 I HN -0.281 nan 8.210 nan 0.000 0.431 176 I N 5.275 125.831 120.570 -0.022 0.000 2.353 176 I HA 0.304 4.478 4.170 0.007 0.000 0.293 176 I C 0.285 176.384 176.117 -0.030 0.000 0.992 176 I CA -0.709 60.577 61.300 -0.024 0.000 1.268 176 I CB 1.092 39.073 38.000 -0.030 0.000 1.387 176 I HN 0.513 nan 8.210 nan 0.000 0.478 177 K N 4.766 125.152 120.400 -0.024 0.000 2.262 177 K HA 0.463 4.787 4.320 0.007 0.000 0.282 177 K C -0.844 175.743 176.600 -0.021 0.000 1.066 177 K CA -0.310 55.962 56.287 -0.025 0.000 0.901 177 K CB 1.134 33.622 32.500 -0.020 0.000 1.089 177 K HN 0.338 nan 8.250 nan 0.000 0.476 178 V N 2.481 122.387 119.914 -0.014 0.000 2.370 178 V HA 0.730 4.854 4.120 0.007 0.000 0.283 178 V C 0.196 176.292 176.094 0.003 0.000 1.023 178 V CA -0.584 61.706 62.300 -0.016 0.000 0.857 178 V CB 1.314 33.126 31.823 -0.019 0.000 0.985 178 V HN 0.958 nan 8.190 nan 0.000 0.443 179 G N 5.054 113.856 108.800 0.004 0.000 2.196 179 G HA2 0.214 4.178 3.960 0.007 0.000 0.215 179 G HA3 0.214 4.178 3.960 0.007 0.000 0.215 179 G C -1.428 173.485 174.900 0.023 0.000 1.640 179 G CA -0.855 44.256 45.100 0.019 0.000 0.946 179 G HN 0.577 nan 8.290 nan 0.000 0.710 180 I N 2.544 123.135 120.570 0.035 0.000 2.448 180 I HA 0.554 4.728 4.170 0.007 0.000 0.281 180 I C 1.171 177.304 176.117 0.027 0.000 1.027 180 I CA 0.399 61.718 61.300 0.032 0.000 1.111 180 I CB 1.569 39.596 38.000 0.047 0.000 1.236 180 I HN 1.594 nan 8.210 nan 0.000 0.452 181 G N 6.662 115.470 108.800 0.014 0.000 2.195 181 G HA2 -0.170 3.794 3.960 0.007 0.000 0.246 181 G HA3 -0.170 3.794 3.960 0.007 0.000 0.246 181 G C -1.192 173.714 174.900 0.010 0.000 0.984 181 G CA 0.080 45.184 45.100 0.008 0.000 0.633 181 G HN 0.527 nan 8.290 nan 0.000 0.525 182 P HA 0.210 nan 4.420 nan 0.000 0.245 182 P C 1.322 178.650 177.300 0.048 0.000 1.206 182 P CA 1.097 64.210 63.100 0.021 0.000 0.781 182 P CB -0.120 31.590 31.700 0.016 0.000 0.994 183 G N 1.113 109.940 108.800 0.045 0.000 2.432 183 G HA2 0.136 4.100 3.960 0.007 0.000 0.239 183 G HA3 0.136 4.100 3.960 0.007 0.000 0.239 183 G C 1.230 176.169 174.900 0.064 0.000 1.291 183 G CA 0.246 45.383 45.100 0.061 0.000 0.863 183 G HN 0.197 nan 8.290 nan 0.000 0.560 184 S N 0.112 115.877 115.700 0.109 0.000 2.419 184 S HA -0.167 4.307 4.470 0.007 0.000 0.233 184 S C 1.651 176.296 174.600 0.075 0.000 1.016 184 S CA 1.476 59.750 58.200 0.124 0.000 0.974 184 S CB -0.228 63.095 63.200 0.205 0.000 0.786 184 S HN 1.285 nan 8.310 nan 0.000 0.492 185 V N -1.961 117.951 119.914 -0.003 0.000 3.006 185 V HA 0.486 4.610 4.120 0.007 0.000 0.357 185 V C 0.389 176.433 176.094 -0.083 0.000 1.377 185 V CA -1.118 61.121 62.300 -0.101 0.000 1.198 185 V CB -1.097 30.524 31.823 -0.336 0.000 1.216 185 V HN 0.523 nan 8.190 nan 0.000 0.520 186 C N 2.373 121.651 119.300 -0.037 0.000 2.401 186 C HA 0.681 5.145 4.460 0.007 0.000 0.365 186 C C 1.739 176.717 174.990 -0.020 0.000 1.250 186 C CA 0.877 59.878 59.018 -0.027 0.000 2.131 186 C CB 1.050 28.784 27.740 -0.010 0.000 2.445 186 C HN 0.799 nan 8.230 nan 0.000 0.550 187 T N 0.342 114.883 114.554 -0.022 0.000 3.145 187 T HA 0.073 4.427 4.350 0.007 0.000 0.281 187 T C 1.166 175.855 174.700 -0.019 0.000 1.003 187 T CA 0.289 62.378 62.100 -0.019 0.000 0.901 187 T CB -0.173 68.683 68.868 -0.021 0.000 1.112 187 T HN 0.669 nan 8.240 nan 0.000 0.535 188 T N 2.522 117.064 114.554 -0.019 0.000 2.653 188 T HA -0.171 4.183 4.350 0.007 0.000 0.268 188 T C 2.042 176.731 174.700 -0.019 0.000 1.035 188 T CA 1.757 63.845 62.100 -0.020 0.000 1.154 188 T CB -0.213 68.645 68.868 -0.017 0.000 0.862 188 T HN 0.349 nan 8.240 nan 0.000 0.441 189 R N 0.728 121.218 120.500 -0.017 0.000 2.081 189 R HA 0.024 4.368 4.340 0.007 0.000 0.235 189 R C 2.536 178.823 176.300 -0.021 0.000 1.131 189 R CA 1.368 57.456 56.100 -0.019 0.000 0.960 189 R CB -0.106 30.184 30.300 -0.018 0.000 0.856 189 R HN 0.357 nan 8.270 nan 0.000 0.436 190 K N -0.171 120.218 120.400 -0.019 0.000 2.103 190 K HA -0.043 4.281 4.320 0.007 0.000 0.204 190 K C 1.772 178.359 176.600 -0.021 0.000 1.052 190 K CA 0.915 57.190 56.287 -0.019 0.000 0.945 190 K CB 0.150 32.640 32.500 -0.017 0.000 0.722 190 K HN -0.053 nan 8.250 nan 0.000 0.443 191 K N -0.070 120.317 120.400 -0.021 0.000 2.217 191 K HA -0.040 4.284 4.320 0.007 0.000 0.202 191 K C 1.970 178.556 176.600 -0.024 0.000 1.051 191 K CA 1.595 57.868 56.287 -0.023 0.000 0.952 191 K CB 0.170 32.656 32.500 -0.023 0.000 0.736 191 K HN 0.365 nan 8.250 nan 0.000 0.453 192 T N -5.453 109.086 114.554 -0.025 0.000 2.992 192 T HA 0.236 4.590 4.350 0.007 0.000 0.255 192 T C 1.330 176.013 174.700 -0.029 0.000 0.938 192 T CA 0.767 62.851 62.100 -0.027 0.000 0.895 192 T CB 0.665 69.515 68.868 -0.030 0.000 1.221 192 T HN 0.207 nan 8.240 nan 0.000 0.512 193 G N 1.231 110.015 108.800 -0.027 0.000 2.184 193 G HA2 -0.221 3.743 3.960 0.007 0.000 0.264 193 G HA3 -0.221 3.743 3.960 0.007 0.000 0.264 193 G C 0.033 174.915 174.900 -0.030 0.000 0.975 193 G CA 0.133 45.215 45.100 -0.029 0.000 0.642 193 G HN 0.849 nan 8.290 nan 0.000 0.536 194 V N 0.461 120.357 119.914 -0.029 0.000 2.481 194 V HA 0.850 4.974 4.120 0.007 0.000 0.286 194 V C 0.913 177.000 176.094 -0.012 0.000 1.042 194 V CA 0.768 63.051 62.300 -0.029 0.000 0.928 194 V CB 1.080 32.877 31.823 -0.043 0.000 0.986 194 V HN 1.501 nan 8.190 nan 0.000 0.462 195 G N 3.240 112.047 108.800 0.011 0.000 2.336 195 G HA2 0.433 4.397 3.960 0.007 0.000 0.286 195 G HA3 0.433 4.397 3.960 0.007 0.000 0.286 195 G C -2.195 172.787 174.900 0.137 0.000 1.269 195 G CA -0.430 44.701 45.100 0.052 0.000 0.873 195 G HN 0.567 nan 8.290 nan 0.000 0.494 196 Y N 0.173 120.440 120.300 -0.055 0.000 2.409 196 Y HA 0.507 5.061 4.550 0.007 0.000 0.321 196 Y C -2.416 173.434 175.900 -0.084 0.000 1.209 196 Y CA -1.094 56.970 58.100 -0.060 0.000 1.086 196 Y CB 2.529 40.965 38.460 -0.041 0.000 1.320 196 Y HN 0.513 nan 8.280 nan 0.000 0.440 197 P HA 0.021 nan 4.420 nan 0.000 0.261 197 P C 0.005 177.264 177.300 -0.069 0.000 1.183 197 P CA 0.325 63.343 63.100 -0.138 0.000 0.761 197 P CB 1.167 32.736 31.700 -0.218 0.000 0.785 198 Q N 3.526 123.198 119.800 -0.214 0.000 2.119 198 Q HA -0.133 4.211 4.340 0.007 0.000 0.201 198 Q C 1.547 177.360 176.000 -0.311 0.000 0.972 198 Q CA 1.469 57.115 55.803 -0.262 0.000 0.847 198 Q CB -0.896 27.587 28.738 -0.425 0.000 0.903 198 Q HN 0.368 nan 8.270 nan 0.000 0.433 199 L N -0.236 120.699 121.223 -0.481 0.000 2.046 199 L HA -0.111 4.233 4.340 0.007 0.000 0.208 199 L C 2.142 178.953 176.870 -0.098 0.000 1.077 199 L CA 1.975 56.639 54.840 -0.292 0.000 0.747 199 L CB -0.827 41.035 42.059 -0.328 0.000 0.896 199 L HN 0.146 nan 8.230 nan 0.000 0.432 200 S N -0.466 115.195 115.700 -0.066 0.000 2.368 200 S HA -0.167 4.307 4.470 0.007 0.000 0.225 200 S C 2.084 176.772 174.600 0.147 0.000 1.030 200 S CA 1.097 59.329 58.200 0.053 0.000 0.999 200 S CB -0.543 62.690 63.200 0.055 0.000 0.844 200 S HN 0.661 nan 8.310 nan 0.000 0.459 201 A N 1.007 123.929 122.820 0.170 0.000 1.902 201 A HA -0.056 4.269 4.320 0.007 0.000 0.217 201 A C 2.333 179.917 177.584 -0.000 0.000 1.181 201 A CA 1.547 53.614 52.037 0.050 0.000 0.623 201 A CB -0.894 18.121 19.000 0.025 0.000 0.818 201 A HN 0.347 nan 8.150 nan 0.000 0.443 202 V N -0.104 119.822 119.914 0.021 0.000 2.295 202 V HA -0.336 3.788 4.120 0.007 0.000 0.246 202 V C 2.646 178.768 176.094 0.047 0.000 1.049 202 V CA 2.312 64.636 62.300 0.040 0.000 1.024 202 V CB -0.750 31.130 31.823 0.094 0.000 0.648 202 V HN 0.580 nan 8.190 nan 0.000 0.447 203 M N -0.346 119.297 119.600 0.072 0.000 2.082 203 M HA -0.270 4.214 4.480 0.007 0.000 0.258 203 M C 2.331 178.658 176.300 0.043 0.000 1.071 203 M CA 2.489 57.841 55.300 0.087 0.000 1.103 203 M CB -0.595 32.067 32.600 0.104 0.000 1.307 203 M HN 0.408 nan 8.290 nan 0.000 0.409 204 E N -0.261 119.959 120.200 0.035 0.000 2.077 204 E HA -0.208 4.146 4.350 0.007 0.000 0.193 204 E C 1.929 178.504 176.600 -0.041 0.000 0.989 204 E CA 1.688 58.093 56.400 0.008 0.000 0.800 204 E CB 0.045 29.756 29.700 0.018 0.000 0.746 204 E HN 0.574 nan 8.360 nan 0.000 0.452 205 C N 0.239 119.501 119.300 -0.064 0.000 2.467 205 C HA 0.156 4.620 4.460 0.007 0.000 0.279 205 C C 2.802 177.697 174.990 -0.158 0.000 1.347 205 C CA 0.522 59.480 59.018 -0.099 0.000 1.748 205 C CB -0.794 26.890 27.740 -0.092 0.000 1.977 205 C HN 0.613 nan 8.230 nan 0.000 0.501 206 A N 1.229 123.944 122.820 -0.177 0.000 1.883 206 A HA -0.221 4.103 4.320 0.007 0.000 0.217 206 A C 1.769 179.049 177.584 -0.508 0.000 1.186 206 A CA 2.285 54.074 52.037 -0.414 0.000 0.624 206 A CB -0.647 18.235 19.000 -0.197 0.000 0.822 206 A HN 0.512 nan 8.150 nan 0.000 0.444 207 D N 0.029 120.324 120.400 -0.176 0.000 2.097 207 D HA -0.071 4.574 4.640 0.007 0.000 0.195 207 D C 2.278 178.536 176.300 -0.070 0.000 0.989 207 D CA 1.628 55.591 54.000 -0.062 0.000 0.827 207 D CB -0.579 40.222 40.800 0.002 0.000 0.966 207 D HN 0.415 nan 8.370 nan 0.000 0.456 208 A N 1.016 123.786 122.820 -0.083 0.000 1.892 208 A HA -0.135 4.189 4.320 0.007 0.000 0.218 208 A C 2.304 179.842 177.584 -0.076 0.000 1.188 208 A CA 2.682 54.680 52.037 -0.064 0.000 0.631 208 A CB -0.790 18.172 19.000 -0.064 0.000 0.822 208 A HN 0.264 nan 8.150 nan 0.000 0.447 209 A N -1.003 121.728 122.820 -0.149 0.000 1.872 209 A HA -0.107 4.217 4.320 0.007 0.000 0.214 209 A C 1.898 179.455 177.584 -0.045 0.000 1.187 209 A CA 1.464 53.428 52.037 -0.121 0.000 0.614 209 A CB -0.974 17.924 19.000 -0.171 0.000 0.826 209 A HN 0.750 nan 8.150 nan 0.000 0.442 210 H N -0.973 118.057 119.070 -0.068 0.000 2.456 210 H HA -0.042 4.518 4.556 0.007 0.000 0.296 210 H C 2.258 177.558 175.328 -0.048 0.000 1.079 210 H CA 0.260 56.258 56.048 -0.083 0.000 1.322 210 H CB 0.007 29.736 29.762 -0.056 0.000 1.388 210 H HN 0.545 nan 8.280 nan 0.000 0.538 211 G N 0.510 109.357 108.800 0.077 0.000 2.470 211 G HA2 -0.162 3.802 3.960 0.007 0.000 0.220 211 G HA3 -0.162 3.802 3.960 0.007 0.000 0.220 211 G C 1.249 176.167 174.900 0.030 0.000 1.121 211 G CA 0.442 45.569 45.100 0.044 0.000 0.766 211 G HN 0.293 nan 8.290 nan 0.000 0.553 212 L N -0.428 120.809 121.223 0.025 0.000 2.700 212 L HA 0.224 4.568 4.340 0.007 0.000 0.234 212 L C 0.606 177.494 176.870 0.030 0.000 1.156 212 L CA -0.243 54.610 54.840 0.022 0.000 0.946 212 L CB 0.273 42.340 42.059 0.014 0.000 1.216 212 L HN 0.012 nan 8.230 nan 0.000 0.493 213 K N -0.154 120.261 120.400 0.024 0.000 3.160 213 K HA -0.160 4.164 4.320 0.007 0.000 0.280 213 K C 0.455 177.057 176.600 0.004 0.000 1.154 213 K CA 0.725 57.017 56.287 0.008 0.000 0.822 213 K CB -2.141 30.384 32.500 0.041 0.000 1.239 213 K HN 0.495 nan 8.250 nan 0.000 0.489 214 G N -0.597 108.196 108.800 -0.011 0.000 2.613 214 G HA2 0.614 4.578 3.960 0.007 0.000 0.303 214 G HA3 0.614 4.578 3.960 0.007 0.000 0.303 214 G C -0.707 174.087 174.900 -0.177 0.000 1.312 214 G CA -0.500 44.624 45.100 0.041 0.000 1.036 214 G HN 0.281 nan 8.290 nan 0.000 0.513 215 H N -1.904 117.234 119.070 0.113 0.000 2.946 215 H HA 0.602 5.162 4.556 0.007 0.000 0.365 215 H C -0.188 175.166 175.328 0.043 0.000 1.197 215 H CA -0.543 55.565 56.048 0.100 0.000 1.131 215 H CB 2.159 31.961 29.762 0.066 0.000 1.849 215 H HN 0.660 nan 8.280 nan 0.000 0.555 216 I N -0.857 119.822 120.570 0.182 0.000 2.828 216 I HA 0.628 4.802 4.170 0.007 0.000 0.302 216 I C -1.275 174.934 176.117 0.154 0.000 1.101 216 I CA -1.025 60.329 61.300 0.091 0.000 1.031 216 I CB 2.200 40.201 38.000 0.002 0.000 1.231 216 I HN 0.394 nan 8.210 nan 0.000 0.427 217 I N 3.185 123.792 120.570 0.061 0.000 2.378 217 I HA 0.258 4.432 4.170 0.007 0.000 0.291 217 I C 0.261 176.402 176.117 0.040 0.000 0.992 217 I CA -0.430 60.907 61.300 0.062 0.000 1.154 217 I CB 1.917 39.887 38.000 -0.050 0.000 1.315 217 I HN 0.648 nan 8.210 nan 0.000 0.448 218 S N 4.436 120.161 115.700 0.042 0.000 2.430 218 S HA 0.090 4.564 4.470 0.007 0.000 0.282 218 S C -0.493 174.133 174.600 0.043 0.000 1.186 218 S CA -0.311 57.916 58.200 0.045 0.000 1.060 218 S CB -0.163 63.069 63.200 0.054 0.000 0.966 218 S HN 0.523 nan 8.310 nan 0.000 0.501 219 D N 3.802 124.231 120.400 0.049 0.000 2.441 219 D HA 0.610 5.254 4.640 0.007 0.000 0.231 219 D C 0.196 176.537 176.300 0.068 0.000 1.073 219 D CA 0.747 54.774 54.000 0.045 0.000 0.850 219 D CB 0.571 41.385 40.800 0.023 0.000 1.062 219 D HN 0.885 nan 8.370 nan 0.000 0.524 220 G N 1.716 110.570 108.800 0.090 0.000 2.663 220 G HA2 0.414 4.378 3.960 0.007 0.000 0.686 220 G HA3 0.414 4.378 3.960 0.007 0.000 0.686 220 G C 0.715 175.722 174.900 0.179 0.000 1.246 220 G CA 0.019 45.186 45.100 0.111 0.000 0.795 220 G HN 1.396 nan 8.290 nan 0.000 0.627 221 G N -1.931 106.974 108.800 0.175 0.000 2.179 221 G HA2 -0.087 3.877 3.960 0.007 0.000 0.260 221 G HA3 -0.087 3.877 3.960 0.007 0.000 0.260 221 G C 0.930 176.022 174.900 0.320 0.000 0.977 221 G CA 1.015 46.261 45.100 0.244 0.000 0.641 221 G HN 1.982 nan 8.290 nan 0.000 0.533 222 C N 2.067 121.470 119.300 0.172 0.000 2.499 222 C HA 0.623 5.087 4.460 0.007 0.000 0.386 222 C C 1.745 176.740 174.990 0.008 0.000 1.293 222 C CA 0.470 59.472 59.018 -0.027 0.000 1.884 222 C CB 0.775 28.422 27.740 -0.154 0.000 2.509 222 C HN 0.847 nan 8.230 nan 0.000 0.566 223 S N 0.103 115.804 115.700 0.002 0.000 2.666 223 S HA 0.240 4.714 4.470 0.007 0.000 0.239 223 S C 0.167 174.762 174.600 -0.009 0.000 1.031 223 S CA -0.157 58.051 58.200 0.013 0.000 1.015 223 S CB -0.343 62.883 63.200 0.043 0.000 0.981 223 S HN 0.955 nan 8.310 nan 0.000 0.547 224 C N -1.487 117.791 119.300 -0.035 0.000 3.241 224 C HA 0.721 5.185 4.460 0.007 0.000 0.312 224 C C -2.499 172.461 174.990 -0.050 0.000 1.350 224 C CA -1.579 57.421 59.018 -0.030 0.000 1.415 224 C CB 0.846 28.577 27.740 -0.015 0.000 1.770 224 C HN 0.040 nan 8.230 nan 0.000 0.466 225 P HA 0.073 nan 4.420 nan 0.000 0.218 225 P C 1.709 178.998 177.300 -0.019 0.000 1.149 225 P CA 2.400 65.491 63.100 -0.016 0.000 0.817 225 P CB -0.082 31.622 31.700 0.008 0.000 0.785 226 G N 0.070 108.860 108.800 -0.018 0.000 2.442 226 G HA2 -0.264 3.700 3.960 0.007 0.000 0.219 226 G HA3 -0.264 3.700 3.960 0.007 0.000 0.219 226 G C 1.209 176.059 174.900 -0.083 0.000 1.141 226 G CA 0.948 46.039 45.100 -0.015 0.000 0.763 226 G HN 0.186 nan 8.290 nan 0.000 0.554 227 D N 0.118 120.401 120.400 -0.195 0.000 2.144 227 D HA -0.069 4.575 4.640 0.007 0.000 0.200 227 D C 2.783 178.712 176.300 -0.618 0.000 0.978 227 D CA 0.615 54.298 54.000 -0.528 0.000 0.833 227 D CB -0.344 40.113 40.800 -0.573 0.000 0.961 227 D HN 0.226 nan 8.370 nan 0.000 0.470 228 V N 1.454 121.176 119.914 -0.320 0.000 2.295 228 V HA -0.231 3.893 4.120 0.007 0.000 0.246 228 V C 2.547 178.590 176.094 -0.085 0.000 1.049 228 V CA 1.830 63.988 62.300 -0.237 0.000 1.024 228 V CB -0.860 30.920 31.823 -0.071 0.000 0.648 228 V HN 0.180 nan 8.190 nan 0.000 0.447 229 A N -0.242 122.613 122.820 0.058 0.000 1.933 229 A HA -0.229 4.095 4.320 0.007 0.000 0.218 229 A C 2.293 179.996 177.584 0.197 0.000 1.175 229 A CA 1.946 54.103 52.037 0.200 0.000 0.628 229 A CB -0.427 18.661 19.000 0.146 0.000 0.814 229 A HN 0.556 nan 8.150 nan 0.000 0.444 230 K N -0.252 120.216 120.400 0.113 0.000 2.057 230 K HA -0.049 4.275 4.320 0.007 0.000 0.207 230 K C 2.313 179.104 176.600 0.320 0.000 1.049 230 K CA 1.132 57.589 56.287 0.284 0.000 0.931 230 K CB -0.320 32.303 32.500 0.205 0.000 0.714 230 K HN 0.441 nan 8.250 nan 0.000 0.440 231 A N 0.904 123.775 122.820 0.085 0.000 1.877 231 A HA -0.143 4.181 4.320 0.007 0.000 0.216 231 A C 1.930 179.594 177.584 0.133 0.000 1.186 231 A CA 1.296 53.415 52.037 0.136 0.000 0.620 231 A CB -0.705 18.251 19.000 -0.073 0.000 0.822 231 A HN 0.165 nan 8.150 nan 0.000 0.443 232 F N 0.495 120.532 119.950 0.145 0.000 2.134 232 F HA -0.043 4.488 4.527 0.007 0.000 0.299 232 F C 2.680 178.569 175.800 0.147 0.000 1.097 232 F CA 0.954 59.035 58.000 0.134 0.000 1.264 232 F CB -1.130 37.923 39.000 0.089 0.000 1.001 232 F HN 0.268 nan 8.300 nan 0.000 0.479 233 G N -0.662 108.352 108.800 0.356 0.000 2.450 233 G HA2 -0.179 3.785 3.960 0.007 0.000 0.220 233 G HA3 -0.179 3.785 3.960 0.007 0.000 0.220 233 G C 1.757 176.802 174.900 0.241 0.000 1.130 233 G CA 0.765 45.992 45.100 0.211 0.000 0.760 233 G HN 0.467 nan 8.290 nan 0.000 0.557 234 A N -0.659 122.419 122.820 0.430 0.000 2.235 234 A HA 0.473 4.797 4.320 0.007 0.000 0.208 234 A C 1.954 179.707 177.584 0.281 0.000 1.172 234 A CA 1.393 53.687 52.037 0.428 0.000 0.786 234 A CB -0.292 18.955 19.000 0.412 0.000 0.804 234 A HN 1.562 nan 8.150 nan 0.000 0.479 235 G N -2.362 106.604 108.800 0.276 0.000 2.229 235 G HA2 0.174 4.138 3.960 0.007 0.000 0.189 235 G HA3 0.174 4.138 3.960 0.007 0.000 0.189 235 G C 0.420 175.514 174.900 0.322 0.000 1.000 235 G CA -0.028 45.249 45.100 0.295 0.000 0.663 235 G HN 1.494 nan 8.290 nan 0.000 0.493 236 A N 0.801 123.778 122.820 0.262 0.000 2.546 236 A HA 0.465 4.789 4.320 0.007 0.000 0.243 236 A C 1.282 179.084 177.584 0.365 0.000 1.063 236 A CA 1.063 53.236 52.037 0.226 0.000 0.757 236 A CB 0.201 19.242 19.000 0.068 0.000 0.991 236 A HN 0.288 nan 8.150 nan 0.000 0.503 237 D N 1.326 121.924 120.400 0.329 0.000 2.123 237 D HA 0.018 4.662 4.640 0.007 0.000 0.200 237 D C -0.142 176.281 176.300 0.206 0.000 0.976 237 D CA 1.546 55.702 54.000 0.259 0.000 0.831 237 D CB 0.058 40.866 40.800 0.014 0.000 0.974 237 D HN 0.580 nan 8.370 nan 0.000 0.469 238 F N -0.218 119.876 119.950 0.240 0.000 2.577 238 F HA 0.395 4.926 4.527 0.006 0.000 0.318 238 F C -0.134 175.626 175.800 -0.067 0.000 1.065 238 F CA -1.108 56.997 58.000 0.174 0.000 0.929 238 F CB 2.196 41.181 39.000 -0.026 0.000 1.237 238 F HN -0.427 nan 8.300 nan 0.000 0.468 239 V N 3.134 123.065 119.914 0.028 0.000 2.540 239 V HA 0.437 4.561 4.120 0.007 0.000 0.302 239 V C -0.484 175.619 176.094 0.014 0.000 1.035 239 V CA -0.745 61.467 62.300 -0.147 0.000 0.873 239 V CB 1.845 33.379 31.823 -0.481 0.000 0.992 239 V HN 0.785 nan 8.190 nan 0.000 0.428 240 M N 6.103 125.710 119.600 0.012 0.000 2.268 240 M HA 0.673 5.157 4.480 0.007 0.000 0.344 240 M C -1.862 174.460 176.300 0.037 0.000 1.106 240 M CA -0.430 54.891 55.300 0.035 0.000 1.010 240 M CB 1.268 33.883 32.600 0.024 0.000 1.649 240 M HN 0.546 nan 8.290 nan 0.000 0.443 241 L N 4.680 125.932 121.223 0.048 0.000 2.356 241 L HA 0.603 4.947 4.340 0.007 0.000 0.277 241 L C 0.483 177.388 176.870 0.060 0.000 0.996 241 L CA -0.602 54.263 54.840 0.042 0.000 0.822 241 L CB 1.746 43.817 42.059 0.019 0.000 1.256 241 L HN 0.990 nan 8.230 nan 0.000 0.413 242 G N 1.339 110.193 108.800 0.090 0.000 2.651 242 G HA2 0.119 4.083 3.960 0.007 0.000 0.226 242 G HA3 0.119 4.083 3.960 0.007 0.000 0.226 242 G C 1.240 176.115 174.900 -0.041 0.000 1.542 242 G CA 0.686 45.873 45.100 0.144 0.000 0.868 242 G HN 0.746 nan 8.290 nan 0.000 0.588 243 G N 1.038 109.851 108.800 0.021 0.000 2.547 243 G HA2 -0.317 3.647 3.960 0.007 0.000 0.221 243 G HA3 -0.317 3.647 3.960 0.007 0.000 0.221 243 G C 1.899 176.657 174.900 -0.236 0.000 1.140 243 G CA 1.381 46.343 45.100 -0.231 0.000 0.760 243 G HN 0.371 nan 8.290 nan 0.000 0.583 244 M N -0.314 119.232 119.600 -0.089 0.000 2.279 244 M HA 0.105 4.589 4.480 0.007 0.000 0.264 244 M C 2.065 178.364 176.300 -0.002 0.000 1.062 244 M CA 0.996 56.268 55.300 -0.046 0.000 1.099 244 M CB -0.090 32.498 32.600 -0.020 0.000 1.394 244 M HN 0.172 nan 8.290 nan 0.000 0.426 245 L N -1.168 120.025 121.223 -0.050 0.000 2.616 245 L HA 0.305 4.649 4.340 0.007 0.000 0.229 245 L C 1.093 177.984 176.870 0.035 0.000 1.110 245 L CA -0.731 54.120 54.840 0.018 0.000 0.884 245 L CB -0.340 41.696 42.059 -0.039 0.000 1.115 245 L HN 0.060 nan 8.230 nan 0.000 0.481 246 A N 0.154 122.801 122.820 -0.288 0.000 2.406 246 A HA 0.446 4.770 4.320 0.007 0.000 0.243 246 A C 1.428 178.832 177.584 -0.301 0.000 1.082 246 A CA 0.675 52.429 52.037 -0.472 0.000 0.786 246 A CB -0.056 18.119 19.000 -1.375 0.000 1.029 246 A HN 0.508 nan 8.150 nan 0.000 0.495 247 G N 0.094 108.781 108.800 -0.189 0.000 2.159 247 G HA2 -0.219 3.745 3.960 0.007 0.000 0.256 247 G HA3 -0.219 3.745 3.960 0.007 0.000 0.256 247 G C 0.124 174.857 174.900 -0.280 0.000 0.977 247 G CA 0.908 45.908 45.100 -0.166 0.000 0.652 247 G HN 1.162 nan 8.290 nan 0.000 0.531 248 H N -0.056 118.961 119.070 -0.088 0.000 2.505 248 H HA 0.588 5.148 4.556 0.008 0.000 0.358 248 H C 1.877 177.260 175.328 0.091 0.000 1.304 248 H CA 0.272 56.245 56.048 -0.125 0.000 1.393 248 H CB 0.976 30.670 29.762 -0.113 0.000 1.591 248 H HN 0.080 nan 8.280 nan 0.000 0.595 249 S N 0.433 116.293 115.700 0.266 0.000 2.387 249 S HA -0.193 4.281 4.470 0.007 0.000 0.230 249 S C 1.333 176.060 174.600 0.211 0.000 1.035 249 S CA 1.778 60.175 58.200 0.328 0.000 1.014 249 S CB -0.167 63.192 63.200 0.265 0.000 0.836 249 S HN 0.607 nan 8.310 nan 0.000 0.466 250 E N 1.306 121.603 120.200 0.161 0.000 2.442 250 E HA 0.181 4.535 4.350 0.007 0.000 0.195 250 E C 0.467 177.134 176.600 0.111 0.000 1.030 250 E CA -0.040 56.429 56.400 0.115 0.000 0.869 250 E CB 0.066 29.805 29.700 0.065 0.000 0.857 250 E HN 0.269 nan 8.360 nan 0.000 0.505 251 S N 0.521 116.300 115.700 0.132 0.000 2.579 251 S HA 0.393 4.867 4.470 0.007 0.000 0.275 251 S C 0.765 175.427 174.600 0.104 0.000 1.345 251 S CA -0.228 58.035 58.200 0.104 0.000 1.031 251 S CB 0.982 64.239 63.200 0.094 0.000 0.892 251 S HN 0.320 nan 8.310 nan 0.000 0.529 252 G N -0.209 108.636 108.800 0.076 0.000 2.588 252 G HA2 0.561 4.525 3.960 0.007 0.000 0.278 252 G HA3 0.561 4.525 3.960 0.007 0.000 0.278 252 G C 0.308 175.259 174.900 0.085 0.000 1.307 252 G CA -0.151 44.989 45.100 0.066 0.000 1.016 252 G HN 1.403 nan 8.290 nan 0.000 0.503 253 G N -1.459 107.401 108.800 0.100 0.000 2.907 253 G HA2 0.110 4.074 3.960 0.007 0.000 0.686 253 G HA3 0.110 4.074 3.960 0.007 0.000 0.686 253 G C -0.332 174.646 174.900 0.131 0.000 1.115 253 G CA 0.135 45.328 45.100 0.156 0.000 0.760 253 G HN 0.845 nan 8.290 nan 0.000 0.620 254 E N 0.761 121.034 120.200 0.122 0.000 2.384 254 E HA 0.327 4.681 4.350 0.007 0.000 0.266 254 E C 0.829 177.476 176.600 0.079 0.000 1.012 254 E CA -0.677 55.770 56.400 0.077 0.000 0.901 254 E CB 0.541 30.271 29.700 0.049 0.000 0.967 254 E HN 0.560 nan 8.360 nan 0.000 0.435 255 L N 6.867 128.115 121.223 0.041 0.000 2.313 255 L HA 0.307 4.651 4.340 0.007 0.000 0.282 255 L C -0.877 176.003 176.870 0.017 0.000 1.092 255 L CA 0.025 54.868 54.840 0.005 0.000 0.831 255 L CB 0.119 42.124 42.059 -0.089 0.000 1.159 255 L HN 0.670 nan 8.230 nan 0.000 0.442 256 I N 5.364 125.973 120.570 0.065 0.000 2.411 256 I HA 0.246 4.420 4.170 0.007 0.000 0.284 256 I C -0.269 175.924 176.117 0.126 0.000 1.012 256 I CA -0.461 60.890 61.300 0.085 0.000 1.119 256 I CB 1.757 39.816 38.000 0.098 0.000 1.261 256 I HN 0.532 nan 8.210 nan 0.000 0.448 257 E N 7.873 128.111 120.200 0.063 0.000 2.081 257 E HA 0.498 4.852 4.350 0.007 0.000 0.276 257 E C -0.701 175.950 176.600 0.086 0.000 0.950 257 E CA -0.715 55.722 56.400 0.063 0.000 0.776 257 E CB 1.225 30.924 29.700 -0.001 0.000 1.094 257 E HN 0.532 nan 8.360 nan 0.000 0.402 258 R N 1.489 122.080 120.500 0.153 0.000 2.668 258 R HA 0.328 4.672 4.340 0.007 0.000 0.272 258 R C -1.079 175.308 176.300 0.145 0.000 1.019 258 R CA -0.872 55.298 56.100 0.117 0.000 0.894 258 R CB 0.957 31.306 30.300 0.080 0.000 1.228 258 R HN 0.138 nan 8.270 nan 0.000 0.460 259 D N 1.439 121.890 120.400 0.085 0.000 2.701 259 D HA -0.182 4.462 4.640 0.007 0.000 0.235 259 D C 0.892 177.237 176.300 0.074 0.000 1.155 259 D CA 2.118 56.163 54.000 0.076 0.000 0.649 259 D CB -1.148 39.704 40.800 0.087 0.000 1.050 259 D HN 1.139 nan 8.370 nan 0.000 0.425 260 G N -0.624 108.208 108.800 0.054 0.000 2.187 260 G HA2 -0.374 3.590 3.960 0.007 0.000 0.261 260 G HA3 -0.374 3.590 3.960 0.007 0.000 0.261 260 G C 0.322 175.234 174.900 0.019 0.000 1.000 260 G CA 1.174 46.293 45.100 0.032 0.000 0.718 260 G HN 0.542 nan 8.290 nan 0.000 0.519 261 K N -0.748 119.673 120.400 0.035 0.000 2.395 261 K HA 0.623 4.947 4.320 0.007 0.000 0.245 261 K C -0.371 176.161 176.600 -0.114 0.000 1.017 261 K CA -0.994 55.250 56.287 -0.072 0.000 0.852 261 K CB 1.815 34.223 32.500 -0.153 0.000 1.311 261 K HN 0.095 nan 8.250 nan 0.000 0.452 262 K N 1.498 121.742 120.400 -0.260 0.000 2.244 262 K HA 0.409 4.733 4.320 0.007 0.000 0.260 262 K C -1.269 175.124 176.600 -0.345 0.000 0.951 262 K CA -0.607 55.566 56.287 -0.189 0.000 0.826 262 K CB 1.083 33.492 32.500 -0.151 0.000 1.108 262 K HN 0.394 nan 8.250 nan 0.000 0.433 263 Y N 0.489 120.820 120.300 0.052 0.000 2.602 263 Y HA 0.464 5.015 4.550 0.002 0.000 0.342 263 Y C -0.086 175.868 175.900 0.090 0.000 1.029 263 Y CA -1.135 57.017 58.100 0.085 0.000 1.080 263 Y CB 1.626 40.122 38.460 0.060 0.000 1.284 263 Y HN 0.140 nan 8.280 nan 0.000 0.485 264 K N 1.807 122.381 120.400 0.290 0.000 2.378 264 K HA 0.463 4.787 4.320 0.007 0.000 0.252 264 K C -1.199 175.533 176.600 0.220 0.000 0.931 264 K CA -0.781 55.638 56.287 0.219 0.000 0.794 264 K CB 2.652 35.275 32.500 0.205 0.000 1.181 264 K HN 0.589 nan 8.250 nan 0.000 0.425 265 L N 2.501 123.848 121.223 0.208 0.000 2.456 265 L HA 0.299 4.643 4.340 0.007 0.000 0.272 265 L C -0.092 176.973 176.870 0.326 0.000 1.189 265 L CA 0.065 55.059 54.840 0.257 0.000 0.846 265 L CB 0.106 42.323 42.059 0.264 0.000 1.111 265 L HN 0.530 nan 8.230 nan 0.000 0.475 266 F N 4.228 124.247 119.950 0.116 0.000 2.573 266 F HA 0.533 5.063 4.527 0.005 0.000 0.316 266 F C -1.169 174.654 175.800 0.038 0.000 1.148 266 F CA -0.747 57.228 58.000 -0.042 0.000 0.940 266 F CB 1.339 40.324 39.000 -0.026 0.000 1.214 266 F HN 0.385 nan 8.300 nan 0.000 0.448 267 Y N 2.929 122.943 120.300 -0.477 0.000 2.609 267 Y HA 0.775 5.328 4.550 0.006 0.000 0.336 267 Y C -0.233 175.392 175.900 -0.460 0.000 1.129 267 Y CA -1.685 56.172 58.100 -0.406 0.000 1.040 267 Y CB 0.624 38.973 38.460 -0.185 0.000 1.310 267 Y HN 0.754 nan 8.280 nan 0.000 0.460 268 G N 1.916 110.618 108.800 -0.164 0.000 2.544 268 G HA2 0.285 4.249 3.960 0.007 0.000 0.242 268 G HA3 0.285 4.249 3.960 0.007 0.000 0.242 268 G C 0.338 175.250 174.900 0.020 0.000 1.247 268 G CA -0.753 44.268 45.100 -0.133 0.000 0.840 268 G HN 0.710 nan 8.290 nan 0.000 0.578 269 M N 1.557 121.155 119.600 -0.003 0.000 2.562 269 M HA -0.003 4.481 4.480 0.007 0.000 0.257 269 M C 2.166 178.509 176.300 0.071 0.000 1.099 269 M CA 0.795 56.137 55.300 0.069 0.000 1.099 269 M CB -0.412 32.218 32.600 0.049 0.000 1.427 269 M HN 0.630 nan 8.290 nan 0.000 0.489 270 S N -1.116 114.602 115.700 0.030 0.000 2.602 270 S HA 0.157 4.631 4.470 0.007 0.000 0.240 270 S C 0.643 175.245 174.600 0.004 0.000 0.992 270 S CA -0.460 57.749 58.200 0.017 0.000 0.971 270 S CB -0.378 62.819 63.200 -0.004 0.000 0.855 270 S HN 0.375 nan 8.310 nan 0.000 0.481 271 S N 1.171 116.879 115.700 0.013 0.000 2.584 271 S HA 0.263 4.737 4.470 0.007 0.000 0.270 271 S C 1.038 175.613 174.600 -0.043 0.000 1.346 271 S CA -0.508 57.683 58.200 -0.014 0.000 1.018 271 S CB 0.529 63.729 63.200 -0.000 0.000 0.899 271 S HN 0.260 nan 8.310 nan 0.000 0.542 272 E N 0.701 120.862 120.200 -0.065 0.000 2.118 272 E HA -0.220 4.134 4.350 0.007 0.000 0.195 272 E C 1.757 178.270 176.600 -0.146 0.000 0.992 272 E CA 1.529 57.877 56.400 -0.087 0.000 0.804 272 E CB -0.385 29.266 29.700 -0.081 0.000 0.741 272 E HN 0.880 nan 8.360 nan 0.000 0.458 273 M N 0.326 119.800 119.600 -0.210 0.000 2.080 273 M HA -0.185 4.299 4.480 0.007 0.000 0.260 273 M C 2.168 178.198 176.300 -0.450 0.000 1.068 273 M CA 2.096 57.168 55.300 -0.380 0.000 1.109 273 M CB -0.057 32.211 32.600 -0.554 0.000 1.342 273 M HN 0.064 nan 8.290 nan 0.000 0.405 274 A N 0.397 123.032 122.820 -0.308 0.000 1.898 274 A HA -0.155 4.169 4.320 0.007 0.000 0.216 274 A C 2.087 179.636 177.584 -0.058 0.000 1.181 274 A CA 1.903 53.878 52.037 -0.104 0.000 0.620 274 A CB -0.681 18.431 19.000 0.187 0.000 0.819 274 A HN 0.658 nan 8.150 nan 0.000 0.442 275 M N -0.913 118.661 119.600 -0.043 0.000 2.175 275 M HA -0.116 4.368 4.480 0.007 0.000 0.264 275 M C 2.307 178.573 176.300 -0.057 0.000 1.063 275 M CA 1.714 57.010 55.300 -0.007 0.000 1.119 275 M CB -0.265 32.328 32.600 -0.011 0.000 1.377 275 M HN 0.444 nan 8.290 nan 0.000 0.415 276 K N 0.993 121.320 120.400 -0.122 0.000 2.002 276 K HA -0.224 4.100 4.320 0.007 0.000 0.209 276 K C 2.024 178.500 176.600 -0.206 0.000 1.048 276 K CA 1.603 57.804 56.287 -0.143 0.000 0.930 276 K CB -0.124 32.278 32.500 -0.163 0.000 0.714 276 K HN 0.158 nan 8.250 nan 0.000 0.438 277 K N -0.640 119.550 120.400 -0.350 0.000 2.063 277 K HA -0.148 4.176 4.320 0.007 0.000 0.208 277 K C 0.323 176.559 176.600 -0.606 0.000 1.048 277 K CA 1.314 57.260 56.287 -0.569 0.000 0.928 277 K CB -0.044 31.919 32.500 -0.895 0.000 0.713 277 K HN 0.101 nan 8.250 nan 0.000 0.442 288 S N 0.185 115.869 115.700 -0.026 0.000 2.549 288 S HA 0.660 5.134 4.470 0.007 0.000 0.297 288 S C 0.028 174.613 174.600 -0.025 0.000 1.115 288 S CA -0.225 57.959 58.200 -0.026 0.000 1.059 288 S CB 1.164 64.346 63.200 -0.030 0.000 1.046 288 S HN 0.606 nan 8.310 nan 0.000 0.506 289 E N 1.855 122.040 120.200 -0.024 0.000 2.968 289 E HA 0.300 4.654 4.350 0.007 0.000 0.202 289 E C 0.002 176.586 176.600 -0.027 0.000 0.979 289 E CA -0.365 56.020 56.400 -0.025 0.000 1.192 289 E CB 0.989 30.674 29.700 -0.026 0.000 1.059 289 E HN 0.671 nan 8.360 nan 0.000 0.470 290 G N 1.353 110.136 108.800 -0.028 0.000 2.660 290 G HA2 0.470 4.434 3.960 0.007 0.000 0.294 290 G HA3 0.470 4.434 3.960 0.007 0.000 0.294 290 G C -1.068 173.812 174.900 -0.034 0.000 1.369 290 G CA -0.623 44.456 45.100 -0.035 0.000 0.912 290 G HN 0.008 nan 8.290 nan 0.000 0.479 291 K N -0.757 119.617 120.400 -0.044 0.000 2.378 291 K HA 0.795 5.119 4.320 0.007 0.000 0.244 291 K C -1.132 175.452 176.600 -0.025 0.000 1.039 291 K CA -0.681 55.586 56.287 -0.034 0.000 0.863 291 K CB 1.952 34.436 32.500 -0.027 0.000 1.326 291 K HN 0.339 nan 8.250 nan 0.000 0.460 292 T N 1.096 115.646 114.554 -0.007 0.000 2.823 292 T HA 0.464 4.818 4.350 0.007 0.000 0.279 292 T C -0.512 174.210 174.700 0.036 0.000 0.998 292 T CA -0.685 61.434 62.100 0.032 0.000 0.994 292 T CB 1.269 70.140 68.868 0.005 0.000 0.960 292 T HN 0.533 nan 8.240 nan 0.000 0.448 293 V N 0.548 120.512 119.914 0.083 0.000 3.074 293 V HA 0.730 4.854 4.120 0.007 0.000 0.314 293 V C -0.906 175.273 176.094 0.142 0.000 1.117 293 V CA -1.164 61.198 62.300 0.103 0.000 1.014 293 V CB 2.189 34.094 31.823 0.136 0.000 1.057 293 V HN 0.822 nan 8.190 nan 0.000 0.438 294 E N 1.065 121.327 120.200 0.104 0.000 2.133 294 E HA 0.598 4.952 4.350 0.007 0.000 0.274 294 E C -1.332 175.412 176.600 0.239 0.000 0.930 294 E CA -0.664 55.819 56.400 0.137 0.000 0.770 294 E CB 2.214 31.886 29.700 -0.046 0.000 1.104 294 E HN 0.636 nan 8.360 nan 0.000 0.403 295 V N 5.315 125.385 119.914 0.260 0.000 2.407 295 V HA 0.232 4.356 4.120 0.007 0.000 0.278 295 V C -2.180 174.034 176.094 0.201 0.000 1.037 295 V CA -2.253 60.158 62.300 0.186 0.000 0.900 295 V CB 1.051 32.913 31.823 0.065 0.000 0.983 295 V HN 0.577 nan 8.190 nan 0.000 0.459 296 P HA -0.027 nan 4.420 nan 0.000 0.264 296 P C -0.382 176.890 177.300 -0.047 0.000 1.183 296 P CA -0.055 62.989 63.100 -0.093 0.000 0.763 296 P CB 0.166 31.798 31.700 -0.113 0.000 0.807 297 F N 4.026 123.864 119.950 -0.186 0.000 2.608 297 F HA -0.005 4.525 4.527 0.005 0.000 0.380 297 F C 1.241 176.954 175.800 -0.146 0.000 1.083 297 F CA 0.576 58.492 58.000 -0.140 0.000 1.266 297 F CB 0.472 39.407 39.000 -0.107 0.000 1.076 297 F HN 0.285 nan 8.300 nan 0.000 0.574 298 K N 4.164 123.995 120.400 -0.948 0.000 2.354 298 K HA 0.360 4.684 4.320 0.007 0.000 0.194 298 K C 1.039 177.214 176.600 -0.708 0.000 1.038 298 K CA 0.343 56.194 56.287 -0.727 0.000 1.052 298 K CB 0.185 32.175 32.500 -0.850 0.000 0.861 298 K HN 0.990 nan 8.250 nan 0.000 0.535 299 G N 1.936 109.949 108.800 -1.312 0.000 2.499 299 G HA2 -0.227 3.737 3.960 0.007 0.000 0.232 299 G HA3 -0.227 3.737 3.960 0.007 0.000 0.232 299 G C -1.266 173.559 174.900 -0.125 0.000 1.251 299 G CA -0.433 44.318 45.100 -0.582 0.000 0.917 299 G HN 0.195 nan 8.290 nan 0.000 0.580 300 D N 0.170 120.606 120.400 0.060 0.000 2.308 300 D HA 0.381 5.025 4.640 0.007 0.000 0.251 300 D C 1.389 177.641 176.300 -0.079 0.000 1.127 300 D CA 0.200 54.210 54.000 0.016 0.000 0.876 300 D CB 1.691 42.467 40.800 -0.040 0.000 1.176 300 D HN 0.533 nan 8.370 nan 0.000 0.446 301 V N 2.943 122.726 119.914 -0.218 0.000 2.626 301 V HA -0.210 3.914 4.120 0.007 0.000 0.252 301 V C 2.051 177.898 176.094 -0.411 0.000 1.067 301 V CA 2.027 63.971 62.300 -0.593 0.000 1.081 301 V CB -0.248 31.204 31.823 -0.618 0.000 0.686 301 V HN 0.653 nan 8.190 nan 0.000 0.468 302 E N -0.644 119.353 120.200 -0.338 0.000 2.114 302 E HA -0.319 4.036 4.350 0.007 0.000 0.199 302 E C 2.058 178.451 176.600 -0.345 0.000 1.008 302 E CA 2.133 58.353 56.400 -0.300 0.000 0.810 302 E CB -0.204 29.363 29.700 -0.222 0.000 0.739 302 E HN 0.817 nan 8.360 nan 0.000 0.456 303 H N -0.579 118.456 119.070 -0.058 0.000 2.423 303 H HA -0.026 4.534 4.556 0.007 0.000 0.297 303 H C 2.252 177.531 175.328 -0.082 0.000 1.075 303 H CA 1.663 57.683 56.048 -0.047 0.000 1.342 303 H CB -0.628 29.127 29.762 -0.012 0.000 1.395 303 H HN 0.220 nan 8.280 nan 0.000 0.530 304 T N 2.125 116.656 114.554 -0.039 0.000 2.708 304 T HA -0.074 4.280 4.350 0.007 0.000 0.266 304 T C 2.202 176.806 174.700 -0.160 0.000 1.037 304 T CA 0.820 62.883 62.100 -0.063 0.000 1.146 304 T CB -0.085 68.755 68.868 -0.046 0.000 0.865 304 T HN 0.118 nan 8.240 nan 0.000 0.435 305 I N 1.437 121.828 120.570 -0.299 0.000 2.179 305 I HA -0.117 4.057 4.170 0.007 0.000 0.242 305 I C 2.511 178.394 176.117 -0.391 0.000 1.088 305 I CA 1.419 62.471 61.300 -0.414 0.000 1.357 305 I CB -1.084 36.471 38.000 -0.742 0.000 1.051 305 I HN 0.245 nan 8.210 nan 0.000 0.409 306 R N 0.486 120.770 120.500 -0.361 0.000 2.083 306 R HA -0.238 4.106 4.340 0.007 0.000 0.237 306 R C 2.034 178.289 176.300 -0.076 0.000 1.137 306 R CA 2.061 58.058 56.100 -0.173 0.000 0.951 306 R CB -0.481 29.801 30.300 -0.030 0.000 0.851 306 R HN 0.368 nan 8.270 nan 0.000 0.434 307 D N 0.442 120.810 120.400 -0.053 0.000 2.104 307 D HA -0.143 4.501 4.640 0.007 0.000 0.194 307 D C 1.770 178.056 176.300 -0.023 0.000 0.994 307 D CA 1.234 55.222 54.000 -0.020 0.000 0.830 307 D CB 0.017 40.813 40.800 -0.006 0.000 0.959 307 D HN 0.147 nan 8.370 nan 0.000 0.452 308 I N -0.020 120.522 120.570 -0.047 0.000 2.142 308 I HA -0.241 3.934 4.170 0.007 0.000 0.240 308 I C 2.381 178.496 176.117 -0.004 0.000 1.078 308 I CA 0.743 62.029 61.300 -0.023 0.000 1.343 308 I CB -0.253 37.727 38.000 -0.034 0.000 1.046 308 I HN 0.128 nan 8.210 nan 0.000 0.405 309 L N 0.321 121.525 121.223 -0.031 0.000 2.046 309 L HA -0.131 4.213 4.340 0.007 0.000 0.208 309 L C 2.707 179.582 176.870 0.008 0.000 1.077 309 L CA 1.555 56.392 54.840 -0.006 0.000 0.747 309 L CB -1.321 40.725 42.059 -0.021 0.000 0.896 309 L HN 0.343 nan 8.230 nan 0.000 0.432 310 G N -0.111 108.691 108.800 0.003 0.000 2.442 310 G HA2 -0.194 3.770 3.960 0.007 0.000 0.219 310 G HA3 -0.194 3.770 3.960 0.007 0.000 0.219 310 G C 1.575 176.492 174.900 0.027 0.000 1.141 310 G CA 0.795 45.903 45.100 0.014 0.000 0.763 310 G HN 0.489 nan 8.290 nan 0.000 0.554 311 G N 0.931 109.750 108.800 0.033 0.000 2.402 311 G HA2 -0.110 3.854 3.960 0.007 0.000 0.216 311 G HA3 -0.110 3.854 3.960 0.007 0.000 0.216 311 G C 1.769 176.710 174.900 0.068 0.000 1.162 311 G CA 0.729 45.861 45.100 0.054 0.000 0.777 311 G HN 0.436 nan 8.290 nan 0.000 0.539 312 I N 0.115 120.722 120.570 0.061 0.000 2.315 312 I HA -0.122 4.052 4.170 0.007 0.000 0.248 312 I C 2.993 179.137 176.117 0.044 0.000 1.117 312 I CA 0.748 62.090 61.300 0.071 0.000 1.404 312 I CB -0.180 37.870 38.000 0.083 0.000 1.071 312 I HN 0.062 nan 8.210 nan 0.000 0.419 313 R N 0.071 120.585 120.500 0.023 0.000 2.105 313 R HA -0.170 4.174 4.340 0.007 0.000 0.239 313 R C 2.541 178.847 176.300 0.009 0.000 1.135 313 R CA 1.740 57.842 56.100 0.004 0.000 0.967 313 R CB -0.433 29.866 30.300 -0.003 0.000 0.861 313 R HN 0.320 nan 8.270 nan 0.000 0.442 314 S N -0.219 115.500 115.700 0.032 0.000 2.387 314 S HA -0.097 4.378 4.470 0.007 0.000 0.226 314 S C 1.751 176.448 174.600 0.162 0.000 1.026 314 S CA 1.560 59.779 58.200 0.031 0.000 0.972 314 S CB -0.081 63.149 63.200 0.050 0.000 0.814 314 S HN 0.279 nan 8.310 nan 0.000 0.477 315 T N 1.361 116.031 114.554 0.193 0.000 2.684 315 T HA -0.145 4.209 4.350 0.007 0.000 0.267 315 T C 1.986 176.777 174.700 0.152 0.000 1.036 315 T CA 1.646 63.874 62.100 0.213 0.000 1.148 315 T CB -0.997 67.952 68.868 0.134 0.000 0.863 315 T HN 0.536 nan 8.240 nan 0.000 0.436 316 C N 1.558 120.903 119.300 0.076 0.000 2.429 316 C HA -0.087 4.377 4.460 0.007 0.000 0.277 316 C C 3.120 178.126 174.990 0.026 0.000 1.262 316 C CA 1.167 60.205 59.018 0.033 0.000 1.733 316 C CB -1.477 26.259 27.740 -0.006 0.000 2.010 316 C HN 0.612 nan 8.230 nan 0.000 0.483 317 T N -0.114 114.440 114.554 0.000 0.000 2.720 317 T HA -0.185 4.169 4.350 0.007 0.000 0.268 317 T C 1.488 176.173 174.700 -0.024 0.000 1.037 317 T CA 1.725 63.793 62.100 -0.053 0.000 1.144 317 T CB -0.461 68.324 68.868 -0.139 0.000 0.864 317 T HN 0.545 nan 8.240 nan 0.000 0.444 318 Y N 1.141 121.440 120.300 -0.002 0.000 2.274 318 Y HA -0.070 4.484 4.550 0.007 0.000 0.290 318 Y C 2.478 178.375 175.900 -0.004 0.000 1.145 318 Y CA 0.701 58.801 58.100 0.001 0.000 1.203 318 Y CB -0.409 38.056 38.460 0.007 0.000 0.984 318 Y HN 0.192 nan 8.280 nan 0.000 0.533 319 V N -3.483 116.519 119.914 0.148 0.000 3.647 319 V HA 0.500 4.624 4.120 0.007 0.000 0.279 319 V C 1.354 177.469 176.094 0.034 0.000 1.314 319 V CA 0.495 62.837 62.300 0.070 0.000 1.125 319 V CB -0.219 31.625 31.823 0.035 0.000 0.907 319 V HN 0.419 nan 8.190 nan 0.000 0.434 320 G N 0.159 108.976 108.800 0.028 0.000 2.160 320 G HA2 -0.013 3.951 3.960 0.007 0.000 0.244 320 G HA3 -0.013 3.951 3.960 0.007 0.000 0.244 320 G C 0.184 175.081 174.900 -0.005 0.000 1.022 320 G CA 0.176 45.280 45.100 0.006 0.000 0.741 320 G HN 1.759 nan 8.290 nan 0.000 0.508 321 A N -0.282 122.535 122.820 -0.006 0.000 2.249 321 A HA 0.886 5.210 4.320 0.007 0.000 0.314 321 A C 1.256 178.824 177.584 -0.026 0.000 1.290 321 A CA 0.772 52.799 52.037 -0.018 0.000 0.893 321 A CB 1.057 20.045 19.000 -0.019 0.000 1.165 321 A HN 1.708 nan 8.150 nan 0.000 0.530 322 A N 3.008 125.809 122.820 -0.031 0.000 2.066 322 A HA 0.163 4.487 4.320 0.007 0.000 0.218 322 A C 0.939 178.495 177.584 -0.045 0.000 1.157 322 A CA 1.085 53.100 52.037 -0.035 0.000 0.670 322 A CB -0.005 18.976 19.000 -0.033 0.000 0.804 322 A HN 0.702 nan 8.150 nan 0.000 0.453 323 K N -1.548 118.820 120.400 -0.053 0.000 2.469 323 K HA 0.419 4.743 4.320 0.007 0.000 0.254 323 K C 0.037 176.584 176.600 -0.088 0.000 0.939 323 K CA -0.782 55.462 56.287 -0.073 0.000 0.812 323 K CB 1.839 34.295 32.500 -0.074 0.000 1.301 323 K HN -0.015 nan 8.250 nan 0.000 0.433 324 L N 3.061 124.207 121.223 -0.127 0.000 2.081 324 L HA -0.166 4.178 4.340 0.007 0.000 0.212 324 L C 2.171 178.958 176.870 -0.138 0.000 1.080 324 L CA 1.984 56.717 54.840 -0.179 0.000 0.754 324 L CB -0.364 41.515 42.059 -0.300 0.000 0.893 324 L HN 0.719 nan 8.230 nan 0.000 0.433 325 K N -0.283 120.046 120.400 -0.119 0.000 2.160 325 K HA -0.223 4.101 4.320 0.007 0.000 0.206 325 K C 1.622 178.199 176.600 -0.039 0.000 1.047 325 K CA 1.972 58.214 56.287 -0.074 0.000 0.930 325 K CB -0.132 32.316 32.500 -0.085 0.000 0.720 325 K HN 0.560 nan 8.250 nan 0.000 0.450 326 E N 0.370 120.544 120.200 -0.044 0.000 2.481 326 E HA -0.096 4.258 4.350 0.007 0.000 0.195 326 E C 1.655 178.244 176.600 -0.018 0.000 1.047 326 E CA 0.006 56.390 56.400 -0.027 0.000 0.867 326 E CB 0.094 29.776 29.700 -0.029 0.000 0.858 326 E HN 0.205 nan 8.360 nan 0.000 0.513 327 L N 1.357 122.570 121.223 -0.018 0.000 2.005 327 L HA -0.192 4.152 4.340 0.007 0.000 0.207 327 L C 2.373 179.246 176.870 0.005 0.000 1.072 327 L CA 2.258 57.096 54.840 -0.004 0.000 0.744 327 L CB -0.739 41.323 42.059 0.005 0.000 0.895 327 L HN 0.095 nan 8.230 nan 0.000 0.433 328 S N 0.384 116.107 115.700 0.039 0.000 2.370 328 S HA -0.294 4.180 4.470 0.007 0.000 0.226 328 S C 2.126 176.728 174.600 0.004 0.000 1.033 328 S CA 1.253 59.480 58.200 0.045 0.000 1.011 328 S CB -0.852 62.415 63.200 0.111 0.000 0.852 328 S HN 0.693 nan 8.310 nan 0.000 0.457 329 R N 1.488 121.991 120.500 0.006 0.000 2.148 329 R HA 0.108 4.452 4.340 0.007 0.000 0.227 329 R C 2.102 178.389 176.300 -0.023 0.000 1.103 329 R CA 1.197 57.295 56.100 -0.004 0.000 0.983 329 R CB -0.388 29.913 30.300 0.001 0.000 0.874 329 R HN 0.372 nan 8.270 nan 0.000 0.451 330 R N 0.443 120.925 120.500 -0.030 0.000 2.317 330 R HA 0.138 4.482 4.340 0.007 0.000 0.208 330 R C -0.293 175.963 176.300 -0.073 0.000 0.914 330 R CA 0.257 56.334 56.100 -0.037 0.000 1.060 330 R CB 0.602 30.889 30.300 -0.022 0.000 1.015 330 R HN 0.112 nan 8.270 nan 0.000 0.498 331 T N 1.186 115.666 114.554 -0.125 0.000 2.749 331 T HA 0.160 4.514 4.350 0.007 0.000 0.295 331 T C -0.032 174.495 174.700 -0.289 0.000 0.936 331 T CA 0.296 62.236 62.100 -0.267 0.000 1.060 331 T CB 1.546 70.156 68.868 -0.430 0.000 0.904 331 T HN -0.081 nan 8.240 nan 0.000 0.500 332 T N 4.548 118.949 114.554 -0.256 0.000 2.833 332 T HA 0.444 4.798 4.350 0.007 0.000 0.297 332 T C -0.464 174.148 174.700 -0.147 0.000 1.015 332 T CA -0.502 61.500 62.100 -0.163 0.000 0.963 332 T CB 0.120 68.954 68.868 -0.057 0.000 0.955 332 T HN 0.290 nan 8.240 nan 0.000 0.449 333 F N 3.442 123.416 119.950 0.041 0.000 2.412 333 F HA 0.425 4.956 4.527 0.007 0.000 0.348 333 F C 0.579 176.396 175.800 0.028 0.000 1.102 333 F CA -1.378 56.645 58.000 0.039 0.000 1.196 333 F CB 0.550 39.579 39.000 0.049 0.000 1.144 333 F HN 0.291 nan 8.300 nan 0.000 0.541 334 I N 3.600 124.307 120.570 0.229 0.000 2.339 334 I HA 0.266 4.440 4.170 0.007 0.000 0.290 334 I C 0.156 176.337 176.117 0.106 0.000 0.994 334 I CA -0.904 60.473 61.300 0.128 0.000 1.191 334 I CB 1.096 39.144 38.000 0.081 0.000 1.343 334 I HN 0.441 nan 8.210 nan 0.000 0.458 335 R N 6.380 126.922 120.500 0.071 0.000 2.401 335 R HA 0.418 4.762 4.340 0.007 0.000 0.299 335 R C -0.638 175.677 176.300 0.025 0.000 1.064 335 R CA -0.092 56.029 56.100 0.034 0.000 1.000 335 R CB 0.394 30.707 30.300 0.022 0.000 0.973 335 R HN 0.549 nan 8.270 nan 0.000 0.438 336 V N 0.000 119.923 119.914 0.015 0.000 2.409 336 V HA 0.000 4.124 4.120 0.007 0.000 0.244 336 V CA 0.000 62.307 62.300 0.011 0.000 1.235 336 V CB 0.000 31.832 31.823 0.015 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556