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 1wtd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKQEVILKV QECAAWWILE RQSKLTKLMS ETMSINPFMT PFIFDYHSLN DATA SEQUENCE DFDELVEAII AKHLMTGHDT GFGKLIDEKI LPRVFGAYKL DKSYRAANEP DATA SEQUENCE FIHPCFDEID HVIQRDDGRI ELLSLKAGKW TIQLTMAVQL NKAFHEIINN DATA SEQUENCE YPGVADNIVV GVFYGNSHGL TDKYRILXXX XXGANHNVID IRDKVHVYAG DATA SEQUENCE KEFWSWLNNG EAETQHWVLE GIERAVKEAD IKEKNKDLIE KFKEHVAKKY DATA SEQUENCE NEQVLNADGT AQWHKLLEMI NE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.416 176.300 0.193 0.000 1.140 1 M CA 0.000 55.400 55.300 0.166 0.000 0.988 1 M CB 0.000 32.632 32.600 0.054 0.000 1.302 2 N N 1.392 120.102 118.700 0.018 0.000 2.416 2 N HA 0.079 4.821 4.740 0.002 0.000 0.246 2 N C 0.283 175.520 175.510 -0.455 0.000 1.260 2 N CA 0.111 53.078 53.050 -0.140 0.000 0.897 2 N CB 0.556 38.953 38.487 -0.150 0.000 1.110 2 N HN 0.494 nan 8.380 nan 0.000 0.439 3 K N 0.783 120.551 120.400 -1.054 0.000 2.059 3 K HA -0.287 4.034 4.320 0.002 0.000 0.212 3 K C 1.093 177.185 176.600 -0.848 0.000 1.050 3 K CA 1.480 56.639 56.287 -1.881 0.000 0.927 3 K CB 0.099 31.633 32.500 -1.611 0.000 0.714 3 K HN 0.494 nan 8.250 nan 0.000 0.447 4 Q N 0.378 119.877 119.800 -0.501 0.000 2.172 4 Q HA -0.120 4.221 4.340 0.002 0.000 0.200 4 Q C 1.896 177.768 176.000 -0.213 0.000 0.964 4 Q CA 1.328 56.953 55.803 -0.296 0.000 0.855 4 Q CB 0.045 28.655 28.738 -0.213 0.000 0.918 4 Q HN 0.522 nan 8.270 nan 0.000 0.444 5 E N 0.017 120.098 120.200 -0.198 0.000 2.150 5 E HA -0.091 4.261 4.350 0.002 0.000 0.193 5 E C 2.128 178.636 176.600 -0.153 0.000 0.985 5 E CA 0.838 57.150 56.400 -0.147 0.000 0.814 5 E CB 0.200 29.828 29.700 -0.120 0.000 0.752 5 E HN 0.083 nan 8.360 nan 0.000 0.466 6 V N 1.585 121.417 119.914 -0.136 0.000 2.283 6 V HA -0.232 3.889 4.120 0.002 0.000 0.243 6 V C 2.306 178.352 176.094 -0.080 0.000 1.039 6 V CA 1.358 63.600 62.300 -0.097 0.000 1.016 6 V CB -0.353 31.584 31.823 0.191 0.000 0.650 6 V HN 0.230 nan 8.190 nan 0.000 0.449 7 I N -0.190 120.336 120.570 -0.072 0.000 2.151 7 I HA -0.313 3.858 4.170 0.002 0.000 0.243 7 I C 2.275 178.355 176.117 -0.060 0.000 1.080 7 I CA 1.833 63.103 61.300 -0.050 0.000 1.339 7 I CB -0.290 37.654 38.000 -0.093 0.000 1.039 7 I HN 0.275 nan 8.210 nan 0.000 0.409 8 L N 0.443 121.614 121.223 -0.086 0.000 2.131 8 L HA -0.148 4.193 4.340 0.002 0.000 0.206 8 L C 3.044 179.872 176.870 -0.070 0.000 1.087 8 L CA 1.317 56.116 54.840 -0.069 0.000 0.767 8 L CB -0.890 41.124 42.059 -0.076 0.000 0.917 8 L HN 0.176 nan 8.230 nan 0.000 0.441 9 K N 0.118 120.456 120.400 -0.102 0.000 2.062 9 K HA -0.048 4.273 4.320 0.002 0.000 0.205 9 K C 2.009 178.544 176.600 -0.108 0.000 1.051 9 K CA 1.587 57.803 56.287 -0.119 0.000 0.941 9 K CB -1.278 31.116 32.500 -0.177 0.000 0.719 9 K HN 0.080 nan 8.250 nan 0.000 0.440 10 V N 1.670 121.518 119.914 -0.111 0.000 2.233 10 V HA -0.394 3.727 4.120 0.002 0.000 0.247 10 V C 2.932 179.012 176.094 -0.024 0.000 1.050 10 V CA 2.615 64.869 62.300 -0.077 0.000 1.010 10 V CB -0.498 31.291 31.823 -0.057 0.000 0.637 10 V HN 0.822 nan 8.190 nan 0.000 0.444 11 Q N -0.148 119.648 119.800 -0.008 0.000 2.173 11 Q HA -0.327 4.014 4.340 0.002 0.000 0.208 11 Q C 2.232 178.258 176.000 0.043 0.000 0.989 11 Q CA 2.564 58.382 55.803 0.025 0.000 0.872 11 Q CB -0.287 28.458 28.738 0.012 0.000 0.909 11 Q HN 0.776 nan 8.270 nan 0.000 0.420 12 E N -0.628 119.583 120.200 0.017 0.000 2.038 12 E HA -0.210 4.141 4.350 0.002 0.000 0.195 12 E C 1.974 178.617 176.600 0.072 0.000 1.000 12 E CA 1.620 58.039 56.400 0.032 0.000 0.803 12 E CB -0.141 29.550 29.700 -0.014 0.000 0.750 12 E HN 0.554 nan 8.360 nan 0.000 0.448 13 C N 0.293 119.612 119.300 0.030 0.000 2.446 13 C HA -0.011 4.451 4.460 0.002 0.000 0.277 13 C C 2.839 177.933 174.990 0.173 0.000 1.275 13 C CA 0.887 59.935 59.018 0.050 0.000 1.727 13 C CB -0.949 26.764 27.740 -0.045 0.000 2.010 13 C HN 0.604 nan 8.230 nan 0.000 0.486 14 A N 0.268 123.173 122.820 0.143 0.000 2.014 14 A HA 0.187 4.508 4.320 0.002 0.000 0.218 14 A C 2.299 180.072 177.584 0.315 0.000 1.163 14 A CA 1.708 53.897 52.037 0.254 0.000 0.652 14 A CB -0.635 18.476 19.000 0.185 0.000 0.808 14 A HN 0.550 nan 8.150 nan 0.000 0.449 15 A N -0.735 122.218 122.820 0.223 0.000 1.877 15 A HA -0.175 4.146 4.320 0.002 0.000 0.216 15 A C 2.082 179.787 177.584 0.202 0.000 1.186 15 A CA 1.346 53.488 52.037 0.176 0.000 0.620 15 A CB -0.926 18.154 19.000 0.134 0.000 0.822 15 A HN 0.846 nan 8.150 nan 0.000 0.443 16 W N -0.501 120.847 121.300 0.080 0.000 2.332 16 W HA -0.254 4.407 4.660 0.002 0.000 0.321 16 W C 2.045 178.625 176.519 0.101 0.000 1.219 16 W CA 2.094 59.483 57.345 0.073 0.000 1.277 16 W CB -0.820 28.683 29.460 0.072 0.000 1.161 16 W HN 0.547 nan 8.180 nan 0.000 0.476 17 W N 1.511 122.950 121.300 0.231 0.000 2.325 17 W HA -0.233 4.428 4.660 0.002 0.000 0.299 17 W C 2.249 178.772 176.519 0.007 0.000 1.215 17 W CA 2.672 60.093 57.345 0.126 0.000 1.244 17 W CB -0.907 28.630 29.460 0.127 0.000 1.140 17 W HN -0.148 nan 8.180 nan 0.000 0.523 18 I N 0.130 120.636 120.570 -0.108 0.000 2.493 18 I HA -0.302 3.869 4.170 0.002 0.000 0.254 18 I C 2.347 178.267 176.117 -0.328 0.000 1.160 18 I CA 0.988 62.099 61.300 -0.315 0.000 1.445 18 I CB -0.477 37.465 38.000 -0.096 0.000 1.086 18 I HN 0.018 nan 8.210 nan 0.000 0.433 19 L N 0.118 121.164 121.223 -0.295 0.000 2.072 19 L HA -0.164 4.178 4.340 0.002 0.000 0.205 19 L C 2.474 179.124 176.870 -0.366 0.000 1.079 19 L CA 1.306 55.949 54.840 -0.328 0.000 0.752 19 L CB -0.437 41.383 42.059 -0.399 0.000 0.906 19 L HN 0.215 nan 8.230 nan 0.000 0.436 20 E N -0.344 119.601 120.200 -0.425 0.000 2.110 20 E HA -0.203 4.148 4.350 0.002 0.000 0.193 20 E C 2.290 178.712 176.600 -0.297 0.000 0.988 20 E CA 0.696 56.901 56.400 -0.325 0.000 0.804 20 E CB 0.016 29.578 29.700 -0.230 0.000 0.745 20 E HN 0.326 nan 8.360 nan 0.000 0.458 21 R N 0.621 120.868 120.500 -0.422 0.000 2.092 21 R HA -0.067 4.274 4.340 0.002 0.000 0.231 21 R C 2.159 178.312 176.300 -0.244 0.000 1.119 21 R CA 0.840 56.724 56.100 -0.360 0.000 0.970 21 R CB -0.282 29.671 30.300 -0.580 0.000 0.864 21 R HN 0.261 nan 8.270 nan 0.000 0.440 22 Q N 0.168 119.819 119.800 -0.250 0.000 2.291 22 Q HA -0.053 4.288 4.340 0.002 0.000 0.205 22 Q C 1.863 177.767 176.000 -0.160 0.000 0.970 22 Q CA 1.506 57.198 55.803 -0.185 0.000 0.876 22 Q CB -0.121 28.515 28.738 -0.169 0.000 0.935 22 Q HN 0.328 nan 8.270 nan 0.000 0.455 23 S N -0.267 115.330 115.700 -0.171 0.000 2.562 23 S HA 0.029 4.500 4.470 0.002 0.000 0.221 23 S C 1.328 175.866 174.600 -0.103 0.000 0.975 23 S CA 0.120 58.241 58.200 -0.132 0.000 0.918 23 S CB 0.200 63.313 63.200 -0.145 0.000 0.772 23 S HN 0.060 nan 8.310 nan 0.000 0.531 24 K N 1.124 121.441 120.400 -0.139 0.000 2.444 24 K HA 0.317 4.639 4.320 0.002 0.000 0.193 24 K C 0.883 177.321 176.600 -0.270 0.000 1.024 24 K CA 0.147 56.351 56.287 -0.138 0.000 1.077 24 K CB -0.171 32.230 32.500 -0.165 0.000 0.833 24 K HN 0.481 nan 8.250 nan 0.000 0.517 25 L N 1.545 122.624 121.223 -0.240 0.000 2.653 25 L HA 0.049 4.390 4.340 0.002 0.000 0.231 25 L C 0.877 177.835 176.870 0.147 0.000 1.153 25 L CA -0.151 54.532 54.840 -0.262 0.000 0.933 25 L CB -0.266 41.689 42.059 -0.172 0.000 1.175 25 L HN 0.036 nan 8.230 nan 0.000 0.473 26 T N -3.961 110.675 114.554 0.136 0.000 2.882 26 T HA 0.103 4.454 4.350 0.002 0.000 0.287 26 T C 1.086 175.833 174.700 0.078 0.000 1.014 26 T CA -0.584 61.578 62.100 0.103 0.000 1.049 26 T CB 1.941 70.823 68.868 0.023 0.000 1.001 26 T HN 0.057 nan 8.240 nan 0.000 0.525 27 K N -0.141 120.130 120.400 -0.215 0.000 2.044 27 K HA -0.156 4.165 4.320 0.002 0.000 0.210 27 K C 2.029 178.493 176.600 -0.227 0.000 1.049 27 K CA 1.467 57.425 56.287 -0.548 0.000 0.927 27 K CB -0.429 31.660 32.500 -0.685 0.000 0.713 27 K HN 0.534 nan 8.250 nan 0.000 0.443 28 L N 0.926 122.083 121.223 -0.110 0.000 2.083 28 L HA -0.157 4.184 4.340 0.002 0.000 0.209 28 L C 2.140 179.017 176.870 0.013 0.000 1.083 28 L CA 1.634 56.446 54.840 -0.047 0.000 0.752 28 L CB -0.349 41.695 42.059 -0.025 0.000 0.899 28 L HN 0.310 nan 8.230 nan 0.000 0.433 29 M N -0.732 118.921 119.600 0.088 0.000 2.159 29 M HA -0.146 4.335 4.480 0.002 0.000 0.263 29 M C 2.531 178.973 176.300 0.238 0.000 1.063 29 M CA 1.722 57.139 55.300 0.196 0.000 1.110 29 M CB -1.268 31.489 32.600 0.262 0.000 1.374 29 M HN 0.626 nan 8.290 nan 0.000 0.411 30 S N -0.128 115.648 115.700 0.127 0.000 2.400 30 S HA -0.202 4.269 4.470 0.002 0.000 0.232 30 S C 1.720 176.211 174.600 -0.182 0.000 1.025 30 S CA 1.601 59.603 58.200 -0.329 0.000 0.993 30 S CB -0.479 62.357 63.200 -0.607 0.000 0.808 30 S HN 0.395 nan 8.310 nan 0.000 0.478 31 E N 1.394 121.540 120.200 -0.090 0.000 2.267 31 E HA -0.093 4.258 4.350 0.002 0.000 0.197 31 E C 2.066 178.658 176.600 -0.014 0.000 0.998 31 E CA 1.518 57.881 56.400 -0.061 0.000 0.830 31 E CB -0.438 29.236 29.700 -0.044 0.000 0.751 31 E HN 0.907 nan 8.360 nan 0.000 0.491 32 T N -2.560 112.010 114.554 0.027 0.000 3.065 32 T HA 0.117 4.468 4.350 0.002 0.000 0.252 32 T C 0.913 175.645 174.700 0.053 0.000 1.099 32 T CA -0.275 61.865 62.100 0.067 0.000 1.063 32 T CB -0.030 68.914 68.868 0.127 0.000 0.948 32 T HN -0.019 nan 8.240 nan 0.000 0.506 33 M N 2.566 122.141 119.600 -0.042 0.000 2.228 33 M HA 0.319 4.800 4.480 0.002 0.000 0.351 33 M C -0.326 175.952 176.300 -0.037 0.000 1.233 33 M CA -0.022 55.171 55.300 -0.177 0.000 1.129 33 M CB 0.946 33.328 32.600 -0.363 0.000 1.604 33 M HN 0.199 nan 8.290 nan 0.000 0.457 34 S N 5.036 120.735 115.700 -0.002 0.000 2.475 34 S HA 0.690 5.161 4.470 0.002 0.000 0.298 34 S C -0.749 173.874 174.600 0.037 0.000 1.119 34 S CA -0.783 57.446 58.200 0.049 0.000 1.085 34 S CB 0.711 63.955 63.200 0.072 0.000 1.028 34 S HN 0.634 nan 8.310 nan 0.000 0.489 35 I N 4.252 124.845 120.570 0.038 0.000 2.436 35 I HA 0.332 4.503 4.170 0.002 0.000 0.289 35 I C -0.314 175.802 176.117 -0.002 0.000 1.010 35 I CA -0.914 60.388 61.300 0.002 0.000 1.098 35 I CB 1.800 39.770 38.000 -0.050 0.000 1.266 35 I HN 0.501 nan 8.210 nan 0.000 0.434 36 N N 9.064 127.766 118.700 0.004 0.000 2.415 36 N HA 0.212 4.953 4.740 0.002 0.000 0.246 36 N C -1.635 173.838 175.510 -0.062 0.000 1.078 36 N CA -2.096 50.962 53.050 0.015 0.000 0.942 36 N CB 1.348 39.873 38.487 0.064 0.000 1.140 36 N HN 0.350 nan 8.380 nan 0.000 0.501 37 P HA -0.045 nan 4.420 nan 0.000 0.229 37 P C 0.922 177.979 177.300 -0.405 0.000 1.160 37 P CA 0.802 63.720 63.100 -0.302 0.000 0.777 37 P CB 0.025 31.491 31.700 -0.390 0.000 0.814 38 F N -0.615 119.275 119.950 -0.100 0.000 2.367 38 F HA 0.107 4.636 4.527 0.002 0.000 0.298 38 F C 2.609 178.329 175.800 -0.133 0.000 1.094 38 F CA 0.859 58.790 58.000 -0.115 0.000 1.409 38 F CB -0.626 38.326 39.000 -0.079 0.000 1.064 38 F HN -0.230 nan 8.300 nan 0.000 0.528 39 M N -0.404 119.221 119.600 0.041 0.000 2.510 39 M HA -0.048 4.434 4.480 0.002 0.000 0.256 39 M C 2.213 178.477 176.300 -0.060 0.000 1.132 39 M CA 1.061 56.375 55.300 0.023 0.000 1.105 39 M CB -0.463 32.168 32.600 0.052 0.000 1.375 39 M HN 0.175 nan 8.290 nan 0.000 0.477 40 T N -0.580 113.829 114.554 -0.243 0.000 2.699 40 T HA -0.108 4.243 4.350 0.002 0.000 0.268 40 T C -0.924 173.339 174.700 -0.728 0.000 1.036 40 T CA 1.104 62.916 62.100 -0.479 0.000 1.147 40 T CB -2.137 66.333 68.868 -0.662 0.000 0.862 40 T HN 0.194 nan 8.240 nan 0.000 0.446 41 P HA 0.009 nan 4.420 nan 0.000 0.218 41 P C 1.338 178.604 177.300 -0.055 0.000 1.149 41 P CA 0.642 63.377 63.100 -0.607 0.000 0.817 41 P CB -0.280 31.162 31.700 -0.429 0.000 0.785 42 F N 0.310 120.194 119.950 -0.109 0.000 2.128 42 F HA -0.086 4.443 4.527 0.002 0.000 0.295 42 F C 1.960 177.823 175.800 0.104 0.000 1.100 42 F CA 1.295 59.305 58.000 0.016 0.000 1.260 42 F CB -0.803 38.191 39.000 -0.010 0.000 1.009 42 F HN -0.273 nan 8.300 nan 0.000 0.476 43 I N -0.636 119.927 120.570 -0.012 0.000 2.226 43 I HA -0.272 3.899 4.170 0.002 0.000 0.245 43 I C 2.268 178.446 176.117 0.101 0.000 1.100 43 I CA 1.354 62.666 61.300 0.021 0.000 1.374 43 I CB -0.719 37.336 38.000 0.092 0.000 1.057 43 I HN 0.157 nan 8.210 nan 0.000 0.413 44 F N 1.733 121.660 119.950 -0.039 0.000 2.161 44 F HA -0.280 4.248 4.527 0.002 0.000 0.300 44 F C 1.929 177.764 175.800 0.057 0.000 1.089 44 F CA 1.943 59.983 58.000 0.066 0.000 1.282 44 F CB -0.125 38.971 39.000 0.160 0.000 1.010 44 F HN 0.082 nan 8.300 nan 0.000 0.485 45 D N -2.040 118.424 120.400 0.106 0.000 2.259 45 D HA -0.109 4.532 4.640 0.002 0.000 0.216 45 D C 1.841 178.067 176.300 -0.122 0.000 0.961 45 D CA 0.810 54.813 54.000 0.006 0.000 0.878 45 D CB -0.556 40.283 40.800 0.066 0.000 1.009 45 D HN 0.351 nan 8.370 nan 0.000 0.490 46 Y N 0.511 120.564 120.300 -0.412 0.000 2.333 46 Y HA -0.180 4.371 4.550 0.002 0.000 0.290 46 Y C 1.483 177.053 175.900 -0.550 0.000 1.144 46 Y CA 1.597 59.356 58.100 -0.567 0.000 1.228 46 Y CB 0.197 38.068 38.460 -0.981 0.000 0.985 46 Y HN 0.175 nan 8.280 nan 0.000 0.542 47 H N -1.489 117.563 119.070 -0.031 0.000 2.672 47 H HA 0.257 4.814 4.556 0.002 0.000 0.277 47 H C 0.489 175.736 175.328 -0.134 0.000 1.074 47 H CA 0.658 56.678 56.048 -0.046 0.000 1.173 47 H CB 0.341 30.101 29.762 -0.004 0.000 1.558 47 H HN 0.143 nan 8.280 nan 0.000 0.539 48 S N 0.882 116.511 115.700 -0.119 0.000 3.783 48 S HA -0.155 4.316 4.470 0.002 0.000 0.360 48 S C 0.341 174.785 174.600 -0.261 0.000 1.006 48 S CA 0.063 58.156 58.200 -0.178 0.000 1.115 48 S CB -2.233 60.895 63.200 -0.121 0.000 0.893 48 S HN 0.313 nan 8.310 nan 0.000 0.475 49 L N 0.825 121.756 121.223 -0.488 0.000 2.399 49 L HA 0.428 4.769 4.340 0.002 0.000 0.266 49 L C 1.465 177.841 176.870 -0.823 0.000 1.114 49 L CA -0.713 53.786 54.840 -0.567 0.000 0.804 49 L CB 0.350 42.109 42.059 -0.500 0.000 1.146 49 L HN 0.116 nan 8.230 nan 0.000 0.451 50 N N 0.282 118.795 118.700 -0.311 0.000 2.414 50 N HA 0.034 4.775 4.740 0.002 0.000 0.177 50 N C -0.498 175.175 175.510 0.272 0.000 1.062 50 N CA 0.317 53.344 53.050 -0.038 0.000 0.890 50 N CB 0.448 38.937 38.487 0.004 0.000 1.070 50 N HN 0.762 nan 8.380 nan 0.000 0.454 51 D N -2.068 118.530 120.400 0.330 0.000 2.677 51 D HA 0.060 4.701 4.640 0.002 0.000 0.298 51 D C 0.462 177.070 176.300 0.513 0.000 1.250 51 D CA -0.772 53.494 54.000 0.443 0.000 0.888 51 D CB 0.231 41.168 40.800 0.229 0.000 1.397 51 D HN -0.202 nan 8.370 nan 0.000 0.461 52 F N 0.765 120.839 119.950 0.208 0.000 2.161 52 F HA -0.096 4.433 4.527 0.002 0.000 0.300 52 F C 1.606 177.494 175.800 0.146 0.000 1.089 52 F CA 1.912 60.007 58.000 0.158 0.000 1.282 52 F CB -0.336 38.678 39.000 0.023 0.000 1.010 52 F HN 0.468 nan 8.300 nan 0.000 0.485 53 D N -0.044 120.381 120.400 0.041 0.000 2.104 53 D HA -0.202 4.439 4.640 0.002 0.000 0.194 53 D C 2.136 178.396 176.300 -0.067 0.000 0.994 53 D CA 1.832 55.792 54.000 -0.067 0.000 0.830 53 D CB -0.115 40.699 40.800 0.023 0.000 0.959 53 D HN 0.447 nan 8.370 nan 0.000 0.452 54 E N -0.667 119.544 120.200 0.018 0.000 2.204 54 E HA -0.139 4.212 4.350 0.002 0.000 0.194 54 E C 1.948 178.555 176.600 0.011 0.000 0.989 54 E CA 0.241 56.648 56.400 0.012 0.000 0.824 54 E CB 0.020 29.731 29.700 0.019 0.000 0.756 54 E HN 0.256 nan 8.360 nan 0.000 0.477 55 L N 0.328 121.592 121.223 0.069 0.000 2.044 55 L HA -0.121 4.221 4.340 0.002 0.000 0.205 55 L C 2.181 179.010 176.870 -0.068 0.000 1.075 55 L CA 1.202 56.096 54.840 0.088 0.000 0.747 55 L CB -0.244 42.007 42.059 0.320 0.000 0.903 55 L HN -0.093 nan 8.230 nan 0.000 0.435 56 V N 0.127 119.894 119.914 -0.245 0.000 2.332 56 V HA -0.338 3.783 4.120 0.002 0.000 0.248 56 V C 2.610 178.640 176.094 -0.106 0.000 1.055 56 V CA 2.146 64.292 62.300 -0.257 0.000 1.038 56 V CB -0.725 30.840 31.823 -0.431 0.000 0.651 56 V HN 0.627 nan 8.190 nan 0.000 0.450 57 E N 0.086 120.237 120.200 -0.082 0.000 2.085 57 E HA -0.260 4.091 4.350 0.002 0.000 0.194 57 E C 2.223 178.812 176.600 -0.018 0.000 0.994 57 E CA 1.543 57.927 56.400 -0.027 0.000 0.801 57 E CB -0.241 29.445 29.700 -0.023 0.000 0.743 57 E HN 0.582 nan 8.360 nan 0.000 0.453 58 A N 0.776 123.571 122.820 -0.042 0.000 1.873 58 A HA -0.133 4.188 4.320 0.002 0.000 0.215 58 A C 2.156 179.707 177.584 -0.055 0.000 1.186 58 A CA 1.284 53.279 52.037 -0.069 0.000 0.616 58 A CB -0.544 18.389 19.000 -0.112 0.000 0.823 58 A HN 0.327 nan 8.150 nan 0.000 0.442 59 I N -0.479 120.071 120.570 -0.034 0.000 2.394 59 I HA -0.214 3.957 4.170 0.002 0.000 0.251 59 I C 2.255 178.403 176.117 0.052 0.000 1.136 59 I CA 0.965 62.264 61.300 -0.002 0.000 1.425 59 I CB -0.226 37.769 38.000 -0.010 0.000 1.079 59 I HN 0.305 nan 8.210 nan 0.000 0.425 60 I N 0.680 121.287 120.570 0.061 0.000 2.202 60 I HA -0.288 3.884 4.170 0.002 0.000 0.242 60 I C 2.816 179.016 176.117 0.139 0.000 1.091 60 I CA 1.338 62.731 61.300 0.154 0.000 1.368 60 I CB -0.392 37.725 38.000 0.195 0.000 1.058 60 I HN 0.179 nan 8.210 nan 0.000 0.410 61 A N 0.641 123.501 122.820 0.065 0.000 1.917 61 A HA -0.299 4.022 4.320 0.002 0.000 0.219 61 A C 2.402 179.992 177.584 0.011 0.000 1.182 61 A CA 2.117 54.171 52.037 0.027 0.000 0.633 61 A CB -0.606 18.399 19.000 0.009 0.000 0.819 61 A HN 0.382 nan 8.150 nan 0.000 0.448 62 K N -1.194 119.218 120.400 0.021 0.000 2.057 62 K HA -0.245 4.076 4.320 0.002 0.000 0.206 62 K C 2.004 178.625 176.600 0.035 0.000 1.050 62 K CA 1.818 58.116 56.287 0.019 0.000 0.935 62 K CB -0.368 32.143 32.500 0.019 0.000 0.715 62 K HN 0.683 nan 8.250 nan 0.000 0.439 63 H N 0.963 120.019 119.070 -0.022 0.000 2.290 63 H HA -0.103 4.454 4.556 0.002 0.000 0.298 63 H C 2.016 177.282 175.328 -0.102 0.000 1.087 63 H CA 2.311 58.349 56.048 -0.016 0.000 1.291 63 H CB -0.265 29.529 29.762 0.053 0.000 1.369 63 H HN 0.127 nan 8.280 nan 0.000 0.492 64 L N -0.579 120.547 121.223 -0.161 0.000 1.994 64 L HA -0.198 4.143 4.340 0.002 0.000 0.208 64 L C 2.678 179.070 176.870 -0.796 0.000 1.071 64 L CA 1.345 55.910 54.840 -0.459 0.000 0.745 64 L CB -0.461 41.423 42.059 -0.292 0.000 0.892 64 L HN 0.382 nan 8.230 nan 0.000 0.431 65 M N -0.844 118.494 119.600 -0.436 0.000 2.149 65 M HA -0.195 4.286 4.480 0.002 0.000 0.261 65 M C 2.316 178.551 176.300 -0.109 0.000 1.064 65 M CA 1.833 56.998 55.300 -0.224 0.000 1.102 65 M CB -1.383 31.209 32.600 -0.015 0.000 1.369 65 M HN 0.272 nan 8.290 nan 0.000 0.408 66 T N 0.419 114.911 114.554 -0.104 0.000 2.821 66 T HA -0.042 4.309 4.350 0.002 0.000 0.267 66 T C 1.785 176.476 174.700 -0.014 0.000 1.046 66 T CA 1.557 63.643 62.100 -0.023 0.000 1.139 66 T CB -0.466 68.397 68.868 -0.009 0.000 0.871 66 T HN 0.621 nan 8.240 nan 0.000 0.454 67 G N 0.839 109.555 108.800 -0.140 0.000 2.408 67 G HA2 -0.234 3.727 3.960 0.002 0.000 0.217 67 G HA3 -0.234 3.727 3.960 0.002 0.000 0.217 67 G C 1.318 176.309 174.900 0.152 0.000 1.150 67 G CA 0.610 45.668 45.100 -0.070 0.000 0.776 67 G HN 0.484 nan 8.290 nan 0.000 0.542 68 H N 1.372 120.522 119.070 0.133 0.000 2.290 68 H HA -0.070 4.487 4.556 0.002 0.000 0.298 68 H C 2.387 177.979 175.328 0.441 0.000 1.087 68 H CA 1.463 57.705 56.048 0.323 0.000 1.291 68 H CB -0.558 29.332 29.762 0.214 0.000 1.369 68 H HN 0.243 nan 8.280 nan 0.000 0.492 69 D N -0.061 120.570 120.400 0.384 0.000 2.106 69 D HA -0.121 4.520 4.640 0.002 0.000 0.191 69 D C 2.131 178.622 176.300 0.317 0.000 0.997 69 D CA 2.026 56.205 54.000 0.300 0.000 0.834 69 D CB -0.646 40.274 40.800 0.200 0.000 0.956 69 D HN 0.372 nan 8.370 nan 0.000 0.448 70 T N -0.336 114.374 114.554 0.261 0.000 2.746 70 T HA -0.062 4.290 4.350 0.002 0.000 0.267 70 T C 2.004 176.865 174.700 0.267 0.000 1.039 70 T CA 1.470 63.704 62.100 0.222 0.000 1.142 70 T CB -0.670 68.290 68.868 0.155 0.000 0.866 70 T HN 0.281 nan 8.240 nan 0.000 0.444 71 G N 0.219 109.254 108.800 0.392 0.000 2.403 71 G HA2 -0.111 3.851 3.960 0.002 0.000 0.216 71 G HA3 -0.111 3.851 3.960 0.002 0.000 0.216 71 G C 1.338 176.428 174.900 0.317 0.000 1.154 71 G CA 0.096 45.520 45.100 0.540 0.000 0.784 71 G HN 0.451 nan 8.290 nan 0.000 0.538 72 F N 2.247 122.226 119.950 0.048 0.000 2.146 72 F HA 0.055 4.583 4.527 0.002 0.000 0.298 72 F C 2.640 178.307 175.800 -0.223 0.000 1.096 72 F CA 1.463 59.151 58.000 -0.520 0.000 1.275 72 F CB -0.304 38.463 39.000 -0.389 0.000 1.008 72 F HN 0.142 nan 8.300 nan 0.000 0.480 73 G N 0.288 109.211 108.800 0.204 0.000 2.513 73 G HA2 -0.319 3.642 3.960 0.002 0.000 0.219 73 G HA3 -0.319 3.642 3.960 0.002 0.000 0.219 73 G C 1.756 176.656 174.900 -0.001 0.000 1.160 73 G CA 1.106 46.306 45.100 0.166 0.000 0.767 73 G HN 0.328 nan 8.290 nan 0.000 0.571 74 K N -0.265 120.141 120.400 0.010 0.000 2.148 74 K HA 0.162 4.484 4.320 0.002 0.000 0.204 74 K C 2.387 178.924 176.600 -0.106 0.000 1.050 74 K CA 0.321 56.606 56.287 -0.003 0.000 0.942 74 K CB -0.243 32.303 32.500 0.076 0.000 0.724 74 K HN 0.273 nan 8.250 nan 0.000 0.446 75 L N 1.342 122.397 121.223 -0.280 0.000 1.976 75 L HA -0.207 4.134 4.340 0.002 0.000 0.209 75 L C 2.190 178.821 176.870 -0.398 0.000 1.071 75 L CA 1.361 55.954 54.840 -0.411 0.000 0.746 75 L CB -0.288 41.237 42.059 -0.890 0.000 0.890 75 L HN 0.136 nan 8.230 nan 0.000 0.432 76 I N 0.390 120.626 120.570 -0.556 0.000 2.091 76 I HA -0.370 3.801 4.170 0.002 0.000 0.239 76 I C 2.487 178.476 176.117 -0.213 0.000 1.061 76 I CA 1.950 62.984 61.300 -0.444 0.000 1.317 76 I CB -1.483 36.075 38.000 -0.736 0.000 1.031 76 I HN 0.486 nan 8.210 nan 0.000 0.401 77 D N 0.703 121.022 120.400 -0.136 0.000 2.097 77 D HA -0.190 4.451 4.640 0.002 0.000 0.197 77 D C 1.833 178.218 176.300 0.143 0.000 0.984 77 D CA 1.479 55.520 54.000 0.069 0.000 0.826 77 D CB 0.259 41.105 40.800 0.077 0.000 0.973 77 D HN 0.503 nan 8.370 nan 0.000 0.460 78 E N -0.719 119.496 120.200 0.025 0.000 2.364 78 E HA 0.039 4.391 4.350 0.002 0.000 0.196 78 E C 1.920 178.511 176.600 -0.015 0.000 0.990 78 E CA 0.191 56.600 56.400 0.015 0.000 0.886 78 E CB 0.706 30.407 29.700 0.002 0.000 0.866 78 E HN 0.154 nan 8.360 nan 0.000 0.493 79 K N 0.336 120.704 120.400 -0.053 0.000 2.363 79 K HA 0.220 4.541 4.320 0.002 0.000 0.215 79 K C 2.155 178.703 176.600 -0.086 0.000 1.179 79 K CA 0.030 56.268 56.287 -0.082 0.000 0.856 79 K CB 0.015 32.454 32.500 -0.102 0.000 1.371 79 K HN -0.012 nan 8.250 nan 0.000 0.455 80 I N 1.702 122.218 120.570 -0.091 0.000 2.142 80 I HA -0.284 3.887 4.170 0.002 0.000 0.240 80 I C 2.295 178.452 176.117 0.067 0.000 1.078 80 I CA 1.112 62.386 61.300 -0.043 0.000 1.343 80 I CB -0.195 37.789 38.000 -0.028 0.000 1.046 80 I HN 0.004 nan 8.210 nan 0.000 0.405 81 L N 0.723 121.997 121.223 0.085 0.000 1.994 81 L HA -0.137 4.204 4.340 0.002 0.000 0.208 81 L C -0.391 176.475 176.870 -0.007 0.000 1.071 81 L CA 2.536 57.438 54.840 0.102 0.000 0.745 81 L CB -1.923 40.057 42.059 -0.131 0.000 0.892 81 L HN 0.152 nan 8.230 nan 0.000 0.431 82 P HA -0.068 nan 4.420 nan 0.000 0.217 82 P C 1.533 178.645 177.300 -0.314 0.000 1.154 82 P CA 1.367 64.292 63.100 -0.291 0.000 0.841 82 P CB 0.075 31.703 31.700 -0.120 0.000 0.788 83 R N -0.785 119.610 120.500 -0.175 0.000 2.080 83 R HA 0.033 4.374 4.340 0.002 0.000 0.222 83 R C 2.101 178.275 176.300 -0.209 0.000 1.107 83 R CA 0.886 56.890 56.100 -0.159 0.000 0.980 83 R CB -0.906 29.317 30.300 -0.127 0.000 0.879 83 R HN 0.053 nan 8.270 nan 0.000 0.439 84 V N 0.398 120.149 119.914 -0.272 0.000 2.302 84 V HA -0.068 4.053 4.120 0.002 0.000 0.243 84 V C 1.024 176.746 176.094 -0.619 0.000 1.036 84 V CA 1.477 63.479 62.300 -0.497 0.000 1.020 84 V CB -0.261 31.121 31.823 -0.734 0.000 0.657 84 V HN -0.005 nan 8.190 nan 0.000 0.453 85 F N -0.132 119.738 119.950 -0.134 0.000 2.561 85 F HA 0.631 5.160 4.527 0.002 0.000 0.312 85 F C 1.615 177.259 175.800 -0.261 0.000 1.105 85 F CA 0.084 57.985 58.000 -0.165 0.000 1.092 85 F CB -0.191 38.707 39.000 -0.170 0.000 1.893 85 F HN -0.078 nan 8.300 nan 0.000 0.555 86 G N -0.902 107.864 108.800 -0.056 0.000 3.453 86 G HA2 0.409 4.371 3.960 0.002 0.000 0.263 86 G HA3 0.409 4.371 3.960 0.002 0.000 0.263 86 G C -0.259 174.430 174.900 -0.351 0.000 1.060 86 G CA 0.126 45.076 45.100 -0.250 0.000 0.793 86 G HN 0.614 nan 8.290 nan 0.000 0.532 87 A N 1.025 123.697 122.820 -0.246 0.000 2.805 87 A HA 0.563 4.884 4.320 0.002 0.000 0.301 87 A C -0.700 176.863 177.584 -0.035 0.000 1.557 87 A CA -0.462 51.516 52.037 -0.100 0.000 1.254 87 A CB -0.585 18.341 19.000 -0.124 0.000 1.114 87 A HN 0.347 nan 8.150 nan 0.000 0.553 88 Y N 2.040 122.392 120.300 0.087 0.000 2.402 88 Y HA 0.151 4.702 4.550 0.002 0.000 0.333 88 Y C 1.142 177.021 175.900 -0.034 0.000 1.076 88 Y CA 0.250 58.367 58.100 0.028 0.000 1.299 88 Y CB 0.786 39.219 38.460 -0.045 0.000 1.197 88 Y HN 0.465 nan 8.280 nan 0.000 0.517 89 K N 2.924 123.358 120.400 0.057 0.000 2.295 89 K HA 0.125 4.446 4.320 0.002 0.000 0.270 89 K C -0.801 175.671 176.600 -0.214 0.000 1.011 89 K CA -0.307 55.841 56.287 -0.231 0.000 0.953 89 K CB 0.684 33.087 32.500 -0.162 0.000 0.956 89 K HN 0.601 nan 8.250 nan 0.000 0.477 90 L N 4.988 126.033 121.223 -0.296 0.000 2.783 90 L HA 0.095 4.436 4.340 0.002 0.000 0.235 90 L C -0.546 176.236 176.870 -0.147 0.000 1.260 90 L CA -0.267 54.432 54.840 -0.236 0.000 1.184 90 L CB -0.192 41.710 42.059 -0.263 0.000 1.472 90 L HN 0.521 nan 8.230 nan 0.000 0.426 91 D N -1.024 119.308 120.400 -0.112 0.000 2.344 91 D HA 0.298 4.939 4.640 0.002 0.000 0.244 91 D C 1.396 177.668 176.300 -0.046 0.000 1.134 91 D CA 0.179 54.140 54.000 -0.064 0.000 0.930 91 D CB 0.761 41.533 40.800 -0.045 0.000 1.175 91 D HN 0.056 nan 8.370 nan 0.000 0.437 92 K N 0.847 121.233 120.400 -0.023 0.000 2.089 92 K HA -0.242 4.079 4.320 0.002 0.000 0.210 92 K C 2.153 178.746 176.600 -0.011 0.000 1.048 92 K CA 2.271 58.553 56.287 -0.009 0.000 0.926 92 K CB -1.300 31.201 32.500 0.001 0.000 0.714 92 K HN 0.464 nan 8.250 nan 0.000 0.448 93 S N -1.210 114.481 115.700 -0.015 0.000 2.353 93 S HA -0.162 4.309 4.470 0.002 0.000 0.222 93 S C 2.210 176.794 174.600 -0.027 0.000 1.035 93 S CA 2.213 60.403 58.200 -0.016 0.000 1.025 93 S CB -0.783 62.408 63.200 -0.016 0.000 0.902 93 S HN 0.946 nan 8.310 nan 0.000 0.440 94 Y N 0.834 121.107 120.300 -0.044 0.000 2.314 94 Y HA 0.164 4.715 4.550 0.002 0.000 0.293 94 Y C 2.453 178.312 175.900 -0.069 0.000 1.129 94 Y CA 1.450 59.510 58.100 -0.067 0.000 1.201 94 Y CB -0.902 37.503 38.460 -0.091 0.000 0.999 94 Y HN 0.409 nan 8.280 nan 0.000 0.541 95 R N 0.074 120.539 120.500 -0.057 0.000 2.120 95 R HA -0.051 4.291 4.340 0.002 0.000 0.234 95 R C 2.761 179.079 176.300 0.030 0.000 1.123 95 R CA 1.068 57.157 56.100 -0.018 0.000 0.975 95 R CB -0.289 30.013 30.300 0.003 0.000 0.866 95 R HN 0.611 nan 8.270 nan 0.000 0.446 96 A N 0.694 123.522 122.820 0.013 0.000 1.897 96 A HA -0.023 4.298 4.320 0.002 0.000 0.215 96 A C 2.244 179.837 177.584 0.015 0.000 1.181 96 A CA 1.503 53.551 52.037 0.019 0.000 0.620 96 A CB -0.417 18.590 19.000 0.011 0.000 0.821 96 A HN 0.378 nan 8.150 nan 0.000 0.443 97 A N -0.266 122.555 122.820 0.001 0.000 1.874 97 A HA 0.220 4.541 4.320 0.002 0.000 0.214 97 A C 1.510 179.097 177.584 0.005 0.000 1.189 97 A CA 1.100 53.134 52.037 -0.006 0.000 0.615 97 A CB -1.498 17.487 19.000 -0.024 0.000 0.830 97 A HN 0.818 nan 8.150 nan 0.000 0.443 98 N N 0.907 119.617 118.700 0.017 0.000 2.452 98 N HA 0.440 5.181 4.740 0.002 0.000 0.266 98 N C 0.178 175.764 175.510 0.128 0.000 1.209 98 N CA 0.678 53.774 53.050 0.077 0.000 0.929 98 N CB -0.509 38.024 38.487 0.077 0.000 1.063 98 N HN 0.954 nan 8.380 nan 0.000 0.472 99 E N 1.969 122.199 120.200 0.049 0.000 2.459 99 E HA 0.197 4.548 4.350 0.002 0.000 0.264 99 E C -1.606 174.882 176.600 -0.187 0.000 1.055 99 E CA -0.745 55.628 56.400 -0.045 0.000 0.957 99 E CB -1.071 28.590 29.700 -0.064 0.000 0.952 99 E HN 0.732 nan 8.360 nan 0.000 0.448 100 P HA -0.187 nan 4.420 nan 0.000 0.023 100 P C -0.281 176.718 177.300 -0.503 0.000 0.582 100 P CA 0.988 63.946 63.100 -0.236 0.000 1.020 100 P CB -0.833 30.755 31.700 -0.187 0.000 1.865 101 F N -0.856 118.909 119.950 -0.308 0.000 2.619 101 F HA -0.007 4.521 4.527 0.002 0.000 0.293 101 F C 2.332 178.098 175.800 -0.057 0.000 1.119 101 F CA -0.164 57.568 58.000 -0.447 0.000 1.445 101 F CB -0.108 38.612 39.000 -0.467 0.000 1.119 101 F HN 0.013 nan 8.300 nan 0.000 0.573 102 I N 0.109 120.772 120.570 0.154 0.000 2.181 102 I HA -0.330 3.841 4.170 0.002 0.000 0.247 102 I C 1.007 177.244 176.117 0.200 0.000 1.081 102 I CA 1.538 62.926 61.300 0.148 0.000 1.340 102 I CB -1.433 36.632 38.000 0.107 0.000 1.036 102 I HN 0.107 nan 8.210 nan 0.000 0.417 103 H N 2.440 121.604 119.070 0.155 0.000 3.064 103 H HA -0.031 4.526 4.556 0.001 0.000 0.329 103 H C -1.516 173.919 175.328 0.177 0.000 1.020 103 H CA -0.754 55.392 56.048 0.163 0.000 1.402 103 H CB 0.749 30.622 29.762 0.186 0.000 1.379 103 H HN -0.081 nan 8.280 nan 0.000 0.594 104 P HA -0.181 nan 4.420 nan 0.000 0.226 104 P C 1.294 178.561 177.300 -0.054 0.000 1.146 104 P CA 1.298 64.312 63.100 -0.143 0.000 0.773 104 P CB -0.355 31.210 31.700 -0.226 0.000 0.772 105 C N -3.286 115.998 119.300 -0.026 0.000 2.419 105 C HA -0.017 4.444 4.460 0.002 0.000 0.281 105 C C 2.059 176.986 174.990 -0.105 0.000 1.336 105 C CA 0.086 59.073 59.018 -0.052 0.000 1.770 105 C CB -2.377 25.339 27.740 -0.040 0.000 1.929 105 C HN 0.064 nan 8.230 nan 0.000 0.509 106 F N 1.563 121.595 119.950 0.137 0.000 2.693 106 F HA 0.144 4.672 4.527 0.002 0.000 0.303 106 F C 1.778 177.644 175.800 0.110 0.000 1.143 106 F CA 0.151 58.245 58.000 0.157 0.000 1.389 106 F CB -0.466 38.663 39.000 0.215 0.000 1.060 106 F HN 0.167 nan 8.300 nan 0.000 0.535 107 D N 0.721 121.235 120.400 0.189 0.000 2.123 107 D HA -0.172 4.470 4.640 0.002 0.000 0.196 107 D C 1.863 178.233 176.300 0.116 0.000 0.992 107 D CA 1.335 55.406 54.000 0.118 0.000 0.833 107 D CB -0.010 40.824 40.800 0.056 0.000 0.954 107 D HN 0.338 nan 8.370 nan 0.000 0.455 108 E N -0.113 120.167 120.200 0.133 0.000 2.502 108 E HA -0.012 4.340 4.350 0.002 0.000 0.194 108 E C 0.289 177.001 176.600 0.188 0.000 1.062 108 E CA 0.013 56.492 56.400 0.131 0.000 0.867 108 E CB 0.649 30.413 29.700 0.105 0.000 0.888 108 E HN 0.239 nan 8.360 nan 0.000 0.510 109 I N 2.093 122.799 120.570 0.226 0.000 2.325 109 I HA 0.027 4.198 4.170 0.002 0.000 0.291 109 I C 1.045 177.203 176.117 0.068 0.000 1.019 109 I CA -0.139 61.283 61.300 0.202 0.000 1.302 109 I CB 0.919 39.114 38.000 0.324 0.000 1.401 109 I HN -0.128 nan 8.210 nan 0.000 0.485 110 D N 4.578 125.001 120.400 0.038 0.000 2.324 110 D HA 0.036 4.677 4.640 0.002 0.000 0.212 110 D C 0.015 176.047 176.300 -0.447 0.000 0.984 110 D CA 0.998 54.908 54.000 -0.150 0.000 0.885 110 D CB 0.517 41.316 40.800 -0.001 0.000 0.996 110 D HN 0.541 nan 8.370 nan 0.000 0.505 111 H N -1.070 117.995 119.070 -0.009 0.000 2.894 111 H HA 0.440 4.997 4.556 0.002 0.000 0.367 111 H C -0.890 174.430 175.328 -0.013 0.000 1.144 111 H CA -0.687 55.353 56.048 -0.013 0.000 1.180 111 H CB 2.188 31.972 29.762 0.036 0.000 1.758 111 H HN -0.319 nan 8.280 nan 0.000 0.541 112 V N 3.344 123.295 119.914 0.062 0.000 2.483 112 V HA 0.410 4.531 4.120 0.002 0.000 0.295 112 V C -0.186 175.989 176.094 0.135 0.000 1.035 112 V CA -0.695 61.640 62.300 0.060 0.000 0.896 112 V CB 1.776 33.560 31.823 -0.066 0.000 0.986 112 V HN 0.700 nan 8.190 nan 0.000 0.447 113 I N 3.316 123.958 120.570 0.121 0.000 2.512 113 I HA 0.458 4.629 4.170 0.002 0.000 0.287 113 I C -0.595 175.566 176.117 0.073 0.000 1.069 113 I CA -0.296 61.050 61.300 0.076 0.000 1.056 113 I CB 1.718 39.688 38.000 -0.051 0.000 1.229 113 I HN 0.752 nan 8.210 nan 0.000 0.429 114 Q N 7.505 127.355 119.800 0.083 0.000 2.340 114 Q HA 0.421 4.762 4.340 0.002 0.000 0.259 114 Q C -0.700 175.319 176.000 0.032 0.000 0.964 114 Q CA -0.894 54.947 55.803 0.063 0.000 0.900 114 Q CB 1.037 29.816 28.738 0.068 0.000 1.228 114 Q HN 0.600 nan 8.270 nan 0.000 0.449 115 R N 2.793 123.300 120.500 0.011 0.000 2.726 115 R HA 0.015 4.356 4.340 0.002 0.000 0.272 115 R C 0.328 176.630 176.300 0.003 0.000 1.097 115 R CA -0.075 56.017 56.100 -0.013 0.000 1.198 115 R CB 0.242 30.527 30.300 -0.025 0.000 1.114 115 R HN 0.722 nan 8.270 nan 0.000 0.550 116 D N 0.842 121.239 120.400 -0.005 0.000 2.158 116 D HA -0.194 4.448 4.640 0.002 0.000 0.197 116 D C 0.687 176.991 176.300 0.006 0.000 0.995 116 D CA 1.945 55.946 54.000 0.002 0.000 0.846 116 D CB -0.117 40.681 40.800 -0.002 0.000 0.941 116 D HN 0.633 nan 8.370 nan 0.000 0.456 117 D N -2.219 118.184 120.400 0.005 0.000 2.336 117 D HA 0.287 4.928 4.640 0.002 0.000 0.228 117 D C 1.345 177.655 176.300 0.017 0.000 1.120 117 D CA 0.391 54.397 54.000 0.010 0.000 0.839 117 D CB 0.380 41.185 40.800 0.008 0.000 0.932 117 D HN 0.182 nan 8.370 nan 0.000 0.509 118 G N 0.373 109.185 108.800 0.020 0.000 2.232 118 G HA2 -0.304 3.658 3.960 0.002 0.000 0.226 118 G HA3 -0.304 3.658 3.960 0.002 0.000 0.226 118 G C 0.358 175.280 174.900 0.038 0.000 0.996 118 G CA -0.418 44.698 45.100 0.027 0.000 0.626 118 G HN 0.383 nan 8.290 nan 0.000 0.509 119 R N 0.365 120.888 120.500 0.039 0.000 2.537 119 R HA 0.541 4.882 4.340 0.002 0.000 0.280 119 R C 0.160 176.500 176.300 0.067 0.000 1.058 119 R CA 0.333 56.467 56.100 0.055 0.000 1.057 119 R CB 0.586 30.919 30.300 0.056 0.000 0.973 119 R HN 0.350 nan 8.270 nan 0.000 0.438 120 I N 2.377 123.001 120.570 0.089 0.000 2.433 120 I HA 0.232 4.403 4.170 0.002 0.000 0.292 120 I C -0.110 176.093 176.117 0.143 0.000 1.001 120 I CA -0.539 60.827 61.300 0.111 0.000 1.119 120 I CB 1.855 39.926 38.000 0.119 0.000 1.289 120 I HN 0.512 nan 8.210 nan 0.000 0.438 121 E N 7.081 127.383 120.200 0.170 0.000 2.234 121 E HA 0.514 4.865 4.350 0.002 0.000 0.266 121 E C -1.321 175.415 176.600 0.227 0.000 0.877 121 E CA -0.792 55.745 56.400 0.227 0.000 0.758 121 E CB 2.849 32.769 29.700 0.367 0.000 1.170 121 E HN 0.427 nan 8.360 nan 0.000 0.415 122 L N 3.139 124.474 121.223 0.186 0.000 2.292 122 L HA 0.414 4.756 4.340 0.002 0.000 0.284 122 L C -0.525 176.417 176.870 0.121 0.000 1.065 122 L CA -0.963 53.981 54.840 0.173 0.000 0.806 122 L CB 0.588 42.773 42.059 0.211 0.000 1.175 122 L HN 0.341 nan 8.230 nan 0.000 0.431 123 L N 2.910 124.233 121.223 0.167 0.000 2.325 123 L HA 0.416 4.757 4.340 0.002 0.000 0.281 123 L C -0.106 176.833 176.870 0.115 0.000 1.004 123 L CA 0.157 55.081 54.840 0.139 0.000 0.823 123 L CB 1.876 44.124 42.059 0.314 0.000 1.236 123 L HN 0.510 nan 8.230 nan 0.000 0.415 124 S N 5.718 121.422 115.700 0.007 0.000 2.592 124 S HA 0.407 4.878 4.470 0.002 0.000 0.305 124 S C -0.413 174.118 174.600 -0.116 0.000 1.118 124 S CA -0.628 57.581 58.200 0.014 0.000 1.075 124 S CB -0.361 62.897 63.200 0.095 0.000 1.107 124 S HN 0.659 nan 8.310 nan 0.000 0.503 125 L N 6.106 127.304 121.223 -0.043 0.000 2.367 125 L HA 0.524 4.866 4.340 0.002 0.000 0.275 125 L C -0.317 176.401 176.870 -0.252 0.000 1.129 125 L CA 0.687 55.435 54.840 -0.152 0.000 0.839 125 L CB 0.308 42.354 42.059 -0.022 0.000 1.133 125 L HN 0.469 nan 8.230 nan 0.000 0.453 126 K N 4.038 124.192 120.400 -0.410 0.000 2.433 126 K HA 0.825 5.147 4.320 0.002 0.000 0.252 126 K C -1.222 175.122 176.600 -0.427 0.000 1.015 126 K CA -0.737 55.231 56.287 -0.531 0.000 0.860 126 K CB 1.900 33.768 32.500 -1.053 0.000 1.359 126 K HN 0.637 nan 8.250 nan 0.000 0.452 127 A N -0.016 122.541 122.820 -0.440 0.000 2.337 127 A HA 0.777 5.098 4.320 0.002 0.000 0.331 127 A C 0.405 177.529 177.584 -0.768 0.000 1.137 127 A CA 0.200 51.821 52.037 -0.693 0.000 0.807 127 A CB 0.871 19.726 19.000 -0.241 0.000 1.250 127 A HN 0.793 nan 8.150 nan 0.000 0.468 128 G N -0.141 107.721 108.800 -1.563 0.000 2.578 128 G HA2 0.057 4.018 3.960 0.002 0.000 0.275 128 G HA3 0.057 4.018 3.960 0.002 0.000 0.275 128 G C 1.106 175.670 174.900 -0.561 0.000 1.271 128 G CA 1.561 45.789 45.100 -1.452 0.000 0.941 128 G HN 1.873 nan 8.290 nan 0.000 0.564 129 K N -1.770 118.493 120.400 -0.229 0.000 1.991 129 K HA 0.110 4.431 4.320 0.002 0.000 0.212 129 K C 1.778 178.445 176.600 0.112 0.000 1.049 129 K CA 2.340 58.605 56.287 -0.037 0.000 0.932 129 K CB -0.924 31.572 32.500 -0.007 0.000 0.717 129 K HN 2.402 nan 8.250 nan 0.000 0.441 130 W N -0.053 121.178 121.300 -0.115 0.000 4.870 130 W HA -0.149 4.512 4.660 0.002 0.000 0.435 130 W C 0.098 176.620 176.519 0.005 0.000 1.775 130 W CA 0.895 58.203 57.345 -0.061 0.000 0.796 130 W CB -1.998 27.408 29.460 -0.090 0.000 2.911 130 W HN 0.714 nan 8.180 nan 0.000 0.999 131 T N 5.403 119.776 114.554 -0.303 0.000 3.364 131 T HA 0.465 4.817 4.350 0.002 0.000 0.323 131 T C 0.356 174.749 174.700 -0.511 0.000 1.323 131 T CA -0.023 61.853 62.100 -0.373 0.000 1.073 131 T CB -0.620 68.121 68.868 -0.211 0.000 1.150 131 T HN 0.734 nan 8.240 nan 0.000 0.727 132 I N -0.177 119.914 120.570 -0.799 0.000 2.638 132 I HA 0.528 4.699 4.170 0.002 0.000 0.286 132 I C 0.187 176.077 176.117 -0.379 0.000 1.088 132 I CA -1.074 59.854 61.300 -0.621 0.000 1.397 132 I CB 0.706 38.266 38.000 -0.733 0.000 1.414 132 I HN 0.563 nan 8.210 nan 0.000 0.566 133 Q N 3.477 123.125 119.800 -0.252 0.000 2.248 133 Q HA 0.622 4.963 4.340 0.002 0.000 0.263 133 Q C 1.218 177.135 176.000 -0.139 0.000 1.007 133 Q CA -0.258 55.437 55.803 -0.181 0.000 0.877 133 Q CB 1.782 30.437 28.738 -0.138 0.000 1.315 133 Q HN 0.863 nan 8.270 nan 0.000 0.454 134 L N 1.049 122.203 121.223 -0.115 0.000 2.095 134 L HA -0.357 3.984 4.340 0.002 0.000 0.229 134 L C 2.251 179.079 176.870 -0.071 0.000 1.097 134 L CA 3.564 58.353 54.840 -0.085 0.000 0.813 134 L CB -2.887 39.130 42.059 -0.070 0.000 0.907 134 L HN 1.009 nan 8.230 nan 0.000 0.445 135 T N -3.282 111.231 114.554 -0.067 0.000 2.708 135 T HA -0.102 4.249 4.350 0.002 0.000 0.266 135 T C 2.286 176.955 174.700 -0.052 0.000 1.037 135 T CA 3.686 65.754 62.100 -0.053 0.000 1.146 135 T CB -0.832 68.007 68.868 -0.048 0.000 0.865 135 T HN 1.431 nan 8.240 nan 0.000 0.435 136 M N 0.938 120.501 119.600 -0.062 0.000 2.476 136 M HA 0.693 5.174 4.480 0.002 0.000 0.262 136 M C 2.697 178.970 176.300 -0.046 0.000 1.079 136 M CA 1.596 56.867 55.300 -0.049 0.000 1.104 136 M CB -1.817 30.753 32.600 -0.051 0.000 1.409 136 M HN 0.687 nan 8.290 nan 0.000 0.467 137 A N 0.169 122.953 122.820 -0.059 0.000 1.935 137 A HA 0.376 4.698 4.320 0.002 0.000 0.214 137 A C 2.465 180.025 177.584 -0.040 0.000 1.178 137 A CA 1.711 53.726 52.037 -0.036 0.000 0.640 137 A CB -1.230 17.744 19.000 -0.042 0.000 0.825 137 A HN 1.272 nan 8.150 nan 0.000 0.447 138 V N -0.868 119.019 119.914 -0.044 0.000 2.332 138 V HA -0.170 3.952 4.120 0.002 0.000 0.248 138 V C 2.689 178.753 176.094 -0.051 0.000 1.055 138 V CA 3.469 65.745 62.300 -0.040 0.000 1.038 138 V CB -1.611 30.191 31.823 -0.035 0.000 0.651 138 V HN 0.623 nan 8.190 nan 0.000 0.450 139 Q N -0.563 119.201 119.800 -0.060 0.000 2.172 139 Q HA 0.010 4.352 4.340 0.002 0.000 0.200 139 Q C 2.223 178.142 176.000 -0.136 0.000 0.964 139 Q CA 1.554 57.313 55.803 -0.074 0.000 0.855 139 Q CB -0.649 28.054 28.738 -0.058 0.000 0.918 139 Q HN 0.812 nan 8.270 nan 0.000 0.444 140 L N 0.272 121.393 121.223 -0.171 0.000 2.217 140 L HA -0.083 4.258 4.340 0.002 0.000 0.211 140 L C 2.459 179.030 176.870 -0.498 0.000 1.107 140 L CA 1.394 56.006 54.840 -0.379 0.000 0.783 140 L CB -0.036 41.862 42.059 -0.268 0.000 0.919 140 L HN 0.644 nan 8.230 nan 0.000 0.442 141 N N 0.283 118.868 118.700 -0.191 0.000 2.135 141 N HA -0.209 4.532 4.740 0.002 0.000 0.186 141 N C 2.086 177.588 175.510 -0.013 0.000 1.027 141 N CA 1.908 54.924 53.050 -0.056 0.000 0.849 141 N CB -0.047 38.437 38.487 -0.005 0.000 1.002 141 N HN 0.085 nan 8.380 nan 0.000 0.425 142 K N 0.218 120.602 120.400 -0.027 0.000 2.209 142 K HA 0.121 4.443 4.320 0.002 0.000 0.204 142 K C 2.097 178.696 176.600 -0.002 0.000 1.048 142 K CA 1.475 57.776 56.287 0.023 0.000 0.940 142 K CB -1.281 31.218 32.500 -0.002 0.000 0.729 142 K HN 0.495 nan 8.250 nan 0.000 0.451 143 A N -0.334 122.422 122.820 -0.106 0.000 1.929 143 A HA 0.212 4.533 4.320 0.002 0.000 0.216 143 A C 2.233 179.824 177.584 0.011 0.000 1.176 143 A CA 1.167 53.132 52.037 -0.120 0.000 0.628 143 A CB -0.340 18.511 19.000 -0.249 0.000 0.816 143 A HN 0.545 nan 8.150 nan 0.000 0.444 144 F N -1.609 118.361 119.950 0.033 0.000 2.367 144 F HA -0.076 4.453 4.527 0.002 0.000 0.298 144 F C 2.335 178.184 175.800 0.081 0.000 1.094 144 F CA 0.939 58.961 58.000 0.037 0.000 1.409 144 F CB -0.225 38.789 39.000 0.023 0.000 1.064 144 F HN 0.439 nan 8.300 nan 0.000 0.528 145 H N 0.389 119.543 119.070 0.140 0.000 2.363 145 H HA -0.154 4.403 4.556 0.003 0.000 0.301 145 H C 2.216 177.566 175.328 0.036 0.000 1.074 145 H CA 1.257 57.346 56.048 0.068 0.000 1.354 145 H CB 0.059 29.842 29.762 0.035 0.000 1.397 145 H HN 0.259 nan 8.280 nan 0.000 0.516 146 E N 0.473 120.653 120.200 -0.032 0.000 2.204 146 E HA -0.136 4.215 4.350 0.002 0.000 0.195 146 E C 2.185 178.737 176.600 -0.080 0.000 0.990 146 E CA 0.821 57.145 56.400 -0.127 0.000 0.821 146 E CB 0.123 29.774 29.700 -0.083 0.000 0.750 146 E HN 0.563 nan 8.360 nan 0.000 0.477 147 I N 0.452 121.005 120.570 -0.028 0.000 2.193 147 I HA -0.256 3.915 4.170 0.002 0.000 0.240 147 I C 2.311 178.478 176.117 0.085 0.000 1.084 147 I CA 0.888 62.161 61.300 -0.045 0.000 1.365 147 I CB -0.114 37.875 38.000 -0.019 0.000 1.064 147 I HN 0.126 nan 8.210 nan 0.000 0.410 148 I N 0.543 121.177 120.570 0.107 0.000 2.394 148 I HA -0.279 3.892 4.170 0.002 0.000 0.251 148 I C 2.338 178.498 176.117 0.072 0.000 1.136 148 I CA 1.267 62.638 61.300 0.119 0.000 1.425 148 I CB -0.447 37.640 38.000 0.145 0.000 1.079 148 I HN 0.372 nan 8.210 nan 0.000 0.425 149 N N 0.901 119.601 118.700 -0.001 0.000 2.148 149 N HA -0.133 4.608 4.740 0.002 0.000 0.186 149 N C 1.362 176.796 175.510 -0.127 0.000 1.031 149 N CA 1.129 54.129 53.050 -0.085 0.000 0.848 149 N CB 0.153 38.480 38.487 -0.266 0.000 1.005 149 N HN 0.269 nan 8.380 nan 0.000 0.427 150 N N -0.556 118.035 118.700 -0.183 0.000 2.424 150 N HA -0.017 4.724 4.740 0.002 0.000 0.178 150 N C -0.571 174.572 175.510 -0.612 0.000 1.060 150 N CA 0.691 53.501 53.050 -0.400 0.000 0.901 150 N CB 0.225 38.433 38.487 -0.466 0.000 0.979 150 N HN 0.350 nan 8.380 nan 0.000 0.451 151 Y N -0.953 119.334 120.300 -0.023 0.000 2.512 151 Y HA 0.331 4.881 4.550 0.001 0.000 0.326 151 Y C -1.873 174.054 175.900 0.045 0.000 1.008 151 Y CA -1.497 56.616 58.100 0.023 0.000 1.139 151 Y CB 1.555 40.079 38.460 0.106 0.000 1.137 151 Y HN -0.054 nan 8.280 nan 0.000 0.630 152 P HA -0.122 nan 4.420 nan 0.000 0.215 152 P C 1.631 178.992 177.300 0.100 0.000 1.153 152 P CA 1.654 64.812 63.100 0.097 0.000 0.853 152 P CB 0.308 32.039 31.700 0.052 0.000 0.788 153 G N -0.480 108.372 108.800 0.087 0.000 3.279 153 G HA2 0.128 4.089 3.960 0.002 0.000 0.230 153 G HA3 0.128 4.089 3.960 0.002 0.000 0.230 153 G C 1.034 175.974 174.900 0.066 0.000 1.230 153 G CA 0.271 45.411 45.100 0.068 0.000 0.891 153 G HN 0.357 nan 8.290 nan 0.000 0.518 154 V N -4.303 115.661 119.914 0.083 0.000 3.621 154 V HA 0.767 4.889 4.120 0.002 0.000 0.263 154 V C 0.595 176.746 176.094 0.095 0.000 1.272 154 V CA 0.543 62.866 62.300 0.039 0.000 1.080 154 V CB 0.265 32.031 31.823 -0.094 0.000 0.816 154 V HN 0.462 nan 8.190 nan 0.000 0.451 155 A N 0.039 122.935 122.820 0.127 0.000 2.517 155 A HA 0.648 4.969 4.320 0.002 0.000 0.297 155 A C -0.290 177.365 177.584 0.118 0.000 1.050 155 A CA 0.068 52.190 52.037 0.143 0.000 0.694 155 A CB 1.491 20.605 19.000 0.190 0.000 1.277 155 A HN 0.163 nan 8.150 nan 0.000 0.400 156 D N 0.941 121.406 120.400 0.110 0.000 2.149 156 D HA 0.018 4.659 4.640 0.002 0.000 0.201 156 D C 0.608 176.964 176.300 0.093 0.000 0.972 156 D CA 2.034 56.092 54.000 0.097 0.000 0.835 156 D CB 0.200 41.058 40.800 0.097 0.000 0.966 156 D HN 0.703 nan 8.370 nan 0.000 0.476 157 N N -0.455 118.305 118.700 0.101 0.000 2.823 157 N HA 0.231 4.973 4.740 0.002 0.000 0.251 157 N C -1.524 173.999 175.510 0.022 0.000 1.392 157 N CA -0.590 52.493 53.050 0.056 0.000 0.864 157 N CB 1.203 39.744 38.487 0.090 0.000 1.481 157 N HN -0.123 nan 8.380 nan 0.000 0.508 158 I N 0.471 120.970 120.570 -0.119 0.000 2.525 158 I HA 0.535 4.706 4.170 0.002 0.000 0.301 158 I C -0.526 175.379 176.117 -0.354 0.000 0.992 158 I CA -1.108 60.034 61.300 -0.263 0.000 1.162 158 I CB 2.002 39.677 38.000 -0.540 0.000 1.332 158 I HN 0.258 nan 8.210 nan 0.000 0.458 159 V N 5.594 125.287 119.914 -0.368 0.000 2.841 159 V HA 0.348 4.469 4.120 0.002 0.000 0.310 159 V C -0.484 175.344 176.094 -0.444 0.000 1.090 159 V CA -0.684 61.333 62.300 -0.471 0.000 0.930 159 V CB 2.324 33.785 31.823 -0.604 0.000 1.014 159 V HN 0.364 nan 8.190 nan 0.000 0.425 160 V N 3.051 122.686 119.914 -0.465 0.000 2.266 160 V HA 0.539 4.660 4.120 0.002 0.000 0.271 160 V C 0.808 176.648 176.094 -0.423 0.000 1.032 160 V CA -0.346 61.735 62.300 -0.366 0.000 0.806 160 V CB 1.169 32.841 31.823 -0.252 0.000 1.052 160 V HN 0.993 nan 8.190 nan 0.000 0.449 161 G N 3.208 111.777 108.800 -0.384 0.000 2.355 161 G HA2 0.476 4.437 3.960 0.002 0.000 0.276 161 G HA3 0.476 4.437 3.960 0.002 0.000 0.276 161 G C -0.489 173.991 174.900 -0.700 0.000 1.198 161 G CA -0.199 44.660 45.100 -0.403 0.000 0.876 161 G HN 0.490 nan 8.290 nan 0.000 0.478 162 V N 4.963 124.521 119.914 -0.593 0.000 2.293 162 V HA 0.155 4.276 4.120 0.002 0.000 0.275 162 V C 0.705 176.464 176.094 -0.558 0.000 1.021 162 V CA -0.645 61.333 62.300 -0.537 0.000 0.815 162 V CB 0.420 32.077 31.823 -0.277 0.000 1.025 162 V HN 0.805 nan 8.190 nan 0.000 0.448 163 F N 4.465 123.996 119.950 -0.699 0.000 2.699 163 F HA 0.274 4.802 4.527 0.002 0.000 0.298 163 F C 0.414 176.391 175.800 0.294 0.000 1.154 163 F CA -0.143 57.583 58.000 -0.457 0.000 1.457 163 F CB -0.631 38.095 39.000 -0.456 0.000 1.106 163 F HN 0.455 nan 8.300 nan 0.000 0.585 164 Y N -1.827 118.336 120.300 -0.229 0.000 2.705 164 Y HA 0.732 5.283 4.550 0.002 0.000 0.332 164 Y C 0.196 176.069 175.900 -0.045 0.000 1.221 164 Y CA -1.784 56.313 58.100 -0.005 0.000 1.059 164 Y CB 0.769 39.240 38.460 0.017 0.000 1.298 164 Y HN 0.348 nan 8.280 nan 0.000 0.459 165 G N 1.421 110.344 108.800 0.206 0.000 2.693 165 G HA2 -0.103 3.858 3.960 0.002 0.000 0.226 165 G HA3 -0.103 3.858 3.960 0.002 0.000 0.226 165 G C -1.286 173.668 174.900 0.089 0.000 1.354 165 G CA -0.197 44.962 45.100 0.099 0.000 0.873 165 G HN 1.589 nan 8.290 nan 0.000 0.562 166 N N -2.203 116.550 118.700 0.089 0.000 2.629 166 N HA 0.639 5.380 4.740 0.002 0.000 0.279 166 N C 0.088 175.708 175.510 0.184 0.000 1.344 166 N CA -0.215 52.928 53.050 0.154 0.000 0.789 166 N CB 1.885 40.491 38.487 0.198 0.000 1.508 166 N HN 1.203 nan 8.380 nan 0.000 0.516 167 S N -1.175 114.669 115.700 0.240 0.000 2.526 167 S HA 0.158 4.629 4.470 0.002 0.000 0.245 167 S C 0.233 174.942 174.600 0.182 0.000 1.103 167 S CA -0.417 57.935 58.200 0.255 0.000 1.095 167 S CB -0.650 62.785 63.200 0.390 0.000 0.826 167 S HN 0.532 nan 8.310 nan 0.000 0.468 168 H N 2.173 121.278 119.070 0.057 0.000 2.353 168 H HA 0.090 4.647 4.556 0.002 0.000 0.300 168 H C 2.189 177.516 175.328 -0.003 0.000 1.090 168 H CA 2.229 58.296 56.048 0.031 0.000 1.327 168 H CB -0.243 29.536 29.762 0.029 0.000 1.383 168 H HN 0.607 nan 8.280 nan 0.000 0.508 169 G N -1.180 107.677 108.800 0.095 0.000 3.020 169 G HA2 0.109 4.070 3.960 0.002 0.000 0.217 169 G HA3 0.109 4.070 3.960 0.002 0.000 0.217 169 G C 0.688 175.530 174.900 -0.097 0.000 1.144 169 G CA -0.099 45.000 45.100 -0.001 0.000 0.760 169 G HN 0.278 nan 8.290 nan 0.000 0.548 170 L N 0.486 121.621 121.223 -0.148 0.000 2.965 170 L HA 0.253 4.594 4.340 0.002 0.000 0.254 170 L C 2.193 178.756 176.870 -0.512 0.000 1.220 170 L CA -0.003 54.595 54.840 -0.403 0.000 1.023 170 L CB 0.592 42.329 42.059 -0.537 0.000 1.355 170 L HN 0.092 nan 8.230 nan 0.000 0.545 171 T N 0.635 115.068 114.554 -0.202 0.000 2.812 171 T HA -0.155 4.197 4.350 0.002 0.000 0.264 171 T C 1.541 176.178 174.700 -0.104 0.000 1.042 171 T CA 2.201 64.253 62.100 -0.081 0.000 1.140 171 T CB 0.016 68.870 68.868 -0.024 0.000 0.870 171 T HN 0.687 nan 8.240 nan 0.000 0.445 172 D N 1.006 121.327 120.400 -0.132 0.000 2.149 172 D HA -0.044 4.597 4.640 0.002 0.000 0.198 172 D C 2.190 178.411 176.300 -0.132 0.000 0.990 172 D CA 1.899 55.835 54.000 -0.107 0.000 0.839 172 D CB -0.482 40.259 40.800 -0.100 0.000 0.948 172 D HN 0.491 nan 8.370 nan 0.000 0.460 173 K N 0.470 120.723 120.400 -0.245 0.000 2.103 173 K HA -0.032 4.289 4.320 0.002 0.000 0.204 173 K C 2.177 178.691 176.600 -0.143 0.000 1.052 173 K CA 1.324 57.457 56.287 -0.257 0.000 0.945 173 K CB -1.749 30.506 32.500 -0.409 0.000 0.722 173 K HN 0.559 nan 8.250 nan 0.000 0.443 174 Y N 0.427 120.696 120.300 -0.052 0.000 2.373 174 Y HA 0.011 4.562 4.550 0.002 0.000 0.293 174 Y C 2.366 178.255 175.900 -0.019 0.000 1.129 174 Y CA 0.296 58.384 58.100 -0.021 0.000 1.226 174 Y CB -0.034 38.422 38.460 -0.005 0.000 1.000 174 Y HN 0.298 nan 8.280 nan 0.000 0.549 175 R N 1.588 122.145 120.500 0.094 0.000 3.206 175 R HA 0.475 4.817 4.340 0.002 0.000 0.209 175 R C 0.255 176.569 176.300 0.022 0.000 1.632 175 R CA 0.995 57.123 56.100 0.047 0.000 1.234 175 R CB -2.066 28.244 30.300 0.015 0.000 1.270 175 R HN 0.483 nan 8.270 nan 0.000 0.665 176 I N -1.887 118.704 120.570 0.034 0.000 4.078 176 I HA 0.438 4.609 4.170 0.002 0.000 0.265 176 I C 1.263 177.395 176.117 0.025 0.000 1.051 176 I CA 0.362 61.672 61.300 0.016 0.000 1.425 176 I CB -1.011 36.991 38.000 0.003 0.000 2.163 176 I HN 0.997 nan 8.210 nan 0.000 0.466 184 A N 0.817 123.631 122.820 -0.011 0.000 2.444 184 A HA 0.995 5.316 4.320 0.002 0.000 0.332 184 A C 0.487 178.061 177.584 -0.016 0.000 1.430 184 A CA 0.742 52.771 52.037 -0.013 0.000 0.975 184 A CB -0.446 18.547 19.000 -0.011 0.000 1.147 184 A HN 2.464 nan 8.150 nan 0.000 0.524 185 N N -0.549 118.140 118.700 -0.018 0.000 6.303 185 N HA 0.595 5.336 4.740 0.002 0.000 0.211 185 N C 0.290 175.788 175.510 -0.020 0.000 1.225 185 N CA 0.475 53.514 53.050 -0.019 0.000 1.278 185 N CB -1.373 37.102 38.487 -0.020 0.000 1.607 185 N HN 3.100 nan 8.380 nan 0.000 0.602 186 H N -3.285 115.773 119.070 -0.020 0.000 4.734 186 H HA 0.401 4.958 4.556 0.002 0.000 0.252 186 H C 1.174 176.491 175.328 -0.019 0.000 0.525 186 H CA 1.248 57.283 56.048 -0.020 0.000 0.682 186 H CB -1.551 28.197 29.762 -0.024 0.000 0.876 186 H HN 2.783 nan 8.280 nan 0.000 0.317 187 N N 0.468 119.157 118.700 -0.018 0.000 2.406 187 N HA 0.680 5.422 4.740 0.002 0.000 0.274 187 N C 0.719 176.221 175.510 -0.014 0.000 1.249 187 N CA 1.201 54.243 53.050 -0.014 0.000 0.951 187 N CB -0.001 38.479 38.487 -0.012 0.000 1.241 187 N HN 2.444 nan 8.380 nan 0.000 0.485 188 V N -0.642 119.263 119.914 -0.016 0.000 2.859 188 V HA 0.608 4.729 4.120 0.002 0.000 0.257 188 V C 0.150 176.218 176.094 -0.043 0.000 1.691 188 V CA -0.552 61.736 62.300 -0.020 0.000 0.901 188 V CB -0.059 31.752 31.823 -0.019 0.000 1.246 188 V HN 1.343 nan 8.190 nan 0.000 0.466 189 I N 2.097 122.622 120.570 -0.074 0.000 2.588 189 I HA 0.635 4.806 4.170 0.002 0.000 0.283 189 I C 0.490 176.498 176.117 -0.181 0.000 1.119 189 I CA 0.009 61.203 61.300 -0.177 0.000 1.419 189 I CB 0.927 38.668 38.000 -0.432 0.000 1.394 189 I HN 0.923 nan 8.210 nan 0.000 0.562 190 D N 5.220 125.531 120.400 -0.147 0.000 2.371 190 D HA 0.367 5.008 4.640 0.002 0.000 0.256 190 D C 0.294 176.523 176.300 -0.120 0.000 1.193 190 D CA 0.335 54.275 54.000 -0.101 0.000 0.881 190 D CB 0.685 41.446 40.800 -0.066 0.000 1.143 190 D HN 0.670 nan 8.370 nan 0.000 0.473 191 I N 0.257 120.774 120.570 -0.088 0.000 3.114 191 I HA 0.232 4.403 4.170 0.002 0.000 0.326 191 I C 1.717 177.783 176.117 -0.084 0.000 1.510 191 I CA -0.831 60.421 61.300 -0.079 0.000 0.918 191 I CB 0.310 38.272 38.000 -0.064 0.000 1.561 191 I HN 0.173 nan 8.210 nan 0.000 0.565 192 R N 0.975 121.442 120.500 -0.056 0.000 2.117 192 R HA -0.172 4.169 4.340 0.002 0.000 0.243 192 R C 1.122 177.395 176.300 -0.045 0.000 1.143 192 R CA 2.691 58.767 56.100 -0.040 0.000 0.968 192 R CB -1.507 28.796 30.300 0.004 0.000 0.863 192 R HN 0.628 nan 8.270 nan 0.000 0.444 193 D N -0.847 119.542 120.400 -0.018 0.000 2.349 193 D HA 0.086 4.727 4.640 0.002 0.000 0.214 193 D C 1.109 177.398 176.300 -0.017 0.000 1.063 193 D CA 0.254 54.299 54.000 0.075 0.000 0.847 193 D CB 0.790 41.642 40.800 0.086 0.000 0.933 193 D HN 0.332 nan 8.370 nan 0.000 0.513 194 K N 0.076 120.370 120.400 -0.177 0.000 2.373 194 K HA 0.242 4.563 4.320 0.002 0.000 0.200 194 K C -0.439 175.926 176.600 -0.391 0.000 1.054 194 K CA 0.140 56.318 56.287 -0.182 0.000 1.065 194 K CB 2.276 34.732 32.500 -0.072 0.000 0.886 194 K HN -0.025 nan 8.250 nan 0.000 0.546 195 V N 3.195 122.721 119.914 -0.646 0.000 2.488 195 V HA 0.256 4.377 4.120 0.002 0.000 0.293 195 V C -0.959 174.668 176.094 -0.778 0.000 1.027 195 V CA -0.850 61.089 62.300 -0.602 0.000 0.862 195 V CB 1.640 33.287 31.823 -0.294 0.000 1.008 195 V HN 0.204 nan 8.190 nan 0.000 0.428 196 H N 3.025 121.869 119.070 -0.376 0.000 2.747 196 H HA 0.657 5.214 4.556 0.002 0.000 0.371 196 H C -1.033 173.820 175.328 -0.791 0.000 1.161 196 H CA -0.749 54.960 56.048 -0.564 0.000 1.167 196 H CB 2.725 32.053 29.762 -0.724 0.000 1.732 196 H HN 0.340 nan 8.280 nan 0.000 0.544 197 V N 3.672 123.223 119.914 -0.605 0.000 2.304 197 V HA 0.191 4.312 4.120 0.002 0.000 0.278 197 V C -0.860 174.910 176.094 -0.540 0.000 1.018 197 V CA -0.629 61.306 62.300 -0.608 0.000 0.814 197 V CB -0.215 31.234 31.823 -0.624 0.000 1.021 197 V HN 0.567 nan 8.190 nan 0.000 0.440 198 Y N 3.013 123.174 120.300 -0.232 0.000 2.330 198 Y HA 0.765 5.317 4.550 0.002 0.000 0.336 198 Y C 0.529 176.389 175.900 -0.066 0.000 1.036 198 Y CA -0.683 57.340 58.100 -0.128 0.000 1.125 198 Y CB 1.651 40.018 38.460 -0.155 0.000 1.194 198 Y HN 0.642 nan 8.280 nan 0.000 0.469 199 A N 2.127 125.043 122.820 0.160 0.000 2.380 199 A HA 0.830 5.151 4.320 0.002 0.000 0.315 199 A C 0.615 178.313 177.584 0.189 0.000 1.101 199 A CA -0.158 51.944 52.037 0.109 0.000 0.771 199 A CB 0.713 19.767 19.000 0.089 0.000 1.287 199 A HN 1.153 nan 8.150 nan 0.000 0.436 200 G N 1.216 110.133 108.800 0.196 0.000 2.651 200 G HA2 -0.406 3.555 3.960 0.002 0.000 0.315 200 G HA3 -0.406 3.555 3.960 0.002 0.000 0.315 200 G C 1.323 176.477 174.900 0.422 0.000 1.258 200 G CA 1.164 46.451 45.100 0.312 0.000 1.002 200 G HN 1.234 nan 8.290 nan 0.000 0.551 201 K N 0.176 120.763 120.400 0.313 0.000 2.113 201 K HA -0.170 4.151 4.320 0.002 0.000 0.208 201 K C 2.402 179.125 176.600 0.206 0.000 1.047 201 K CA 2.334 58.774 56.287 0.255 0.000 0.928 201 K CB -0.195 32.396 32.500 0.151 0.000 0.716 201 K HN 0.432 nan 8.250 nan 0.000 0.446 202 E N -0.182 120.126 120.200 0.179 0.000 2.152 202 E HA -0.112 4.239 4.350 0.002 0.000 0.192 202 E C 1.463 178.127 176.600 0.106 0.000 0.983 202 E CA 0.742 57.205 56.400 0.105 0.000 0.818 202 E CB -0.261 29.513 29.700 0.122 0.000 0.758 202 E HN 0.365 nan 8.360 nan 0.000 0.467 203 F N -0.830 119.147 119.950 0.044 0.000 2.102 203 F HA -0.180 4.348 4.527 0.002 0.000 0.298 203 F C 1.563 177.317 175.800 -0.077 0.000 1.105 203 F CA 1.598 59.577 58.000 -0.035 0.000 1.239 203 F CB -0.548 38.301 39.000 -0.252 0.000 0.991 203 F HN 0.061 nan 8.300 nan 0.000 0.474 204 W N -0.033 121.179 121.300 -0.147 0.000 2.381 204 W HA -0.109 4.553 4.660 0.002 0.000 0.301 204 W C 3.106 179.390 176.519 -0.392 0.000 1.205 204 W CA 1.416 58.538 57.345 -0.372 0.000 1.285 204 W CB -1.119 28.270 29.460 -0.118 0.000 1.133 204 W HN 0.061 nan 8.180 nan 0.000 0.521 205 S N -0.116 115.561 115.700 -0.038 0.000 2.359 205 S HA -0.287 4.184 4.470 0.002 0.000 0.224 205 S C 1.566 176.043 174.600 -0.206 0.000 1.035 205 S CA 1.851 59.977 58.200 -0.124 0.000 1.018 205 S CB -0.809 62.344 63.200 -0.078 0.000 0.876 205 S HN 0.429 nan 8.310 nan 0.000 0.448 206 W N 1.902 122.950 121.300 -0.419 0.000 2.333 206 W HA -0.084 4.578 4.660 0.002 0.000 0.316 206 W C 2.020 178.264 176.519 -0.458 0.000 1.215 206 W CA 1.569 58.624 57.345 -0.484 0.000 1.278 206 W CB -0.854 28.240 29.460 -0.610 0.000 1.154 206 W HN 0.318 nan 8.180 nan 0.000 0.486 207 L N 1.297 121.966 121.223 -0.924 0.000 2.043 207 L HA -0.271 4.071 4.340 0.002 0.000 0.212 207 L C 1.442 177.739 176.870 -0.956 0.000 1.075 207 L CA 2.193 56.212 54.840 -1.368 0.000 0.752 207 L CB -0.720 40.499 42.059 -1.399 0.000 0.891 207 L HN 0.096 nan 8.230 nan 0.000 0.432 208 N N 1.164 119.471 118.700 -0.655 0.000 2.327 208 N HA -0.024 4.718 4.740 0.002 0.000 0.231 208 N C -0.392 174.983 175.510 -0.224 0.000 1.130 208 N CA 0.102 52.967 53.050 -0.308 0.000 0.845 208 N CB -0.519 37.902 38.487 -0.110 0.000 1.073 208 N HN 0.408 nan 8.380 nan 0.000 0.496 209 N N -0.941 117.555 118.700 -0.340 0.000 2.667 209 N HA -0.257 4.484 4.740 0.002 0.000 0.263 209 N C 0.672 176.098 175.510 -0.140 0.000 1.038 209 N CA 0.549 53.455 53.050 -0.241 0.000 0.749 209 N CB -1.451 36.923 38.487 -0.187 0.000 0.892 209 N HN 0.360 nan 8.380 nan 0.000 0.546 210 G N -0.371 108.342 108.800 -0.145 0.000 2.279 210 G HA2 -0.290 3.671 3.960 0.002 0.000 0.223 210 G HA3 -0.290 3.671 3.960 0.002 0.000 0.223 210 G C -0.210 174.639 174.900 -0.084 0.000 1.015 210 G CA 0.171 45.214 45.100 -0.095 0.000 0.621 210 G HN 0.522 nan 8.290 nan 0.000 0.506 211 E N 1.434 121.579 120.200 -0.093 0.000 2.161 211 E HA 0.472 4.823 4.350 0.002 0.000 0.263 211 E C 1.397 177.865 176.600 -0.220 0.000 1.185 211 E CA 0.499 56.824 56.400 -0.125 0.000 0.938 211 E CB 0.872 30.502 29.700 -0.117 0.000 1.023 211 E HN 0.609 nan 8.360 nan 0.000 0.433 212 A N 4.015 126.741 122.820 -0.156 0.000 2.066 212 A HA -0.136 4.185 4.320 0.002 0.000 0.218 212 A C 1.480 178.958 177.584 -0.176 0.000 1.157 212 A CA 0.762 52.724 52.037 -0.124 0.000 0.670 212 A CB 0.112 19.082 19.000 -0.051 0.000 0.804 212 A HN 0.265 nan 8.150 nan 0.000 0.453 213 E N -0.157 119.844 120.200 -0.332 0.000 2.502 213 E HA -0.016 4.335 4.350 0.002 0.000 0.194 213 E C 1.550 177.598 176.600 -0.920 0.000 1.062 213 E CA 0.633 56.779 56.400 -0.423 0.000 0.867 213 E CB -0.840 28.673 29.700 -0.311 0.000 0.888 213 E HN 0.528 nan 8.360 nan 0.000 0.510 214 T N 2.062 116.062 114.554 -0.923 0.000 2.665 214 T HA -0.268 4.083 4.350 0.002 0.000 0.268 214 T C 1.889 176.330 174.700 -0.431 0.000 1.035 214 T CA 2.023 63.651 62.100 -0.787 0.000 1.151 214 T CB -0.141 68.542 68.868 -0.308 0.000 0.862 214 T HN 0.491 nan 8.240 nan 0.000 0.438 215 Q N 0.322 119.907 119.800 -0.357 0.000 2.135 215 Q HA -0.225 4.116 4.340 0.002 0.000 0.204 215 Q C 1.920 177.661 176.000 -0.432 0.000 0.981 215 Q CA 1.764 57.246 55.803 -0.534 0.000 0.856 215 Q CB -0.567 27.936 28.738 -0.392 0.000 0.902 215 Q HN 0.610 nan 8.270 nan 0.000 0.425 216 H N -0.957 117.982 119.070 -0.219 0.000 2.462 216 H HA -0.077 4.480 4.556 0.002 0.000 0.292 216 H C 1.349 176.743 175.328 0.109 0.000 1.049 216 H CA 1.264 57.276 56.048 -0.060 0.000 1.334 216 H CB -0.021 29.728 29.762 -0.022 0.000 1.404 216 H HN 0.490 nan 8.280 nan 0.000 0.544 217 W N 0.666 121.988 121.300 0.037 0.000 2.436 217 W HA -0.033 4.628 4.660 0.002 0.000 0.284 217 W C 2.337 178.822 176.519 -0.056 0.000 1.225 217 W CA 0.069 57.415 57.345 0.001 0.000 1.271 217 W CB -1.140 28.328 29.460 0.012 0.000 1.114 217 W HN -0.078 nan 8.180 nan 0.000 0.559 218 V N 0.763 120.716 119.914 0.065 0.000 2.270 218 V HA -0.291 3.831 4.120 0.002 0.000 0.245 218 V C 2.391 178.456 176.094 -0.047 0.000 1.043 218 V CA 1.541 63.788 62.300 -0.089 0.000 1.014 218 V CB -1.210 30.363 31.823 -0.417 0.000 0.645 218 V HN 0.057 nan 8.190 nan 0.000 0.447 219 L N 0.033 121.217 121.223 -0.065 0.000 1.956 219 L HA -0.310 4.032 4.340 0.002 0.000 0.216 219 L C 2.690 179.585 176.870 0.043 0.000 1.073 219 L CA 2.701 57.533 54.840 -0.012 0.000 0.762 219 L CB -0.470 41.579 42.059 -0.017 0.000 0.889 219 L HN 0.507 nan 8.230 nan 0.000 0.433 220 E N -0.662 119.585 120.200 0.078 0.000 2.086 220 E HA -0.255 4.096 4.350 0.002 0.000 0.200 220 E C 1.934 178.568 176.600 0.056 0.000 1.012 220 E CA 1.648 58.096 56.400 0.080 0.000 0.812 220 E CB -0.361 29.408 29.700 0.114 0.000 0.743 220 E HN 0.636 nan 8.360 nan 0.000 0.453 221 G N 0.712 109.543 108.800 0.052 0.000 2.440 221 G HA2 -0.255 3.706 3.960 0.002 0.000 0.218 221 G HA3 -0.255 3.706 3.960 0.002 0.000 0.218 221 G C 1.587 176.516 174.900 0.048 0.000 1.154 221 G CA 1.088 46.207 45.100 0.032 0.000 0.767 221 G HN 0.299 nan 8.290 nan 0.000 0.552 222 I N 0.440 121.048 120.570 0.063 0.000 2.252 222 I HA -0.107 4.064 4.170 0.002 0.000 0.245 222 I C 2.742 178.915 176.117 0.093 0.000 1.102 222 I CA 1.103 62.466 61.300 0.105 0.000 1.385 222 I CB -0.211 37.874 38.000 0.141 0.000 1.064 222 I HN 0.234 nan 8.210 nan 0.000 0.414 223 E N 0.503 120.744 120.200 0.067 0.000 2.118 223 E HA -0.237 4.114 4.350 0.002 0.000 0.195 223 E C 2.326 178.953 176.600 0.045 0.000 0.992 223 E CA 1.057 57.489 56.400 0.052 0.000 0.804 223 E CB -0.079 29.647 29.700 0.043 0.000 0.741 223 E HN 0.429 nan 8.360 nan 0.000 0.458 224 R N 0.267 120.792 120.500 0.042 0.000 2.090 224 R HA -0.027 4.314 4.340 0.002 0.000 0.228 224 R C 2.370 178.692 176.300 0.037 0.000 1.110 224 R CA 0.982 57.101 56.100 0.031 0.000 0.973 224 R CB -0.205 30.107 30.300 0.020 0.000 0.869 224 R HN 0.097 nan 8.270 nan 0.000 0.440 225 A N 0.606 123.459 122.820 0.055 0.000 1.902 225 A HA -0.108 4.213 4.320 0.002 0.000 0.217 225 A C 2.282 179.901 177.584 0.058 0.000 1.181 225 A CA 1.322 53.399 52.037 0.068 0.000 0.623 225 A CB -0.421 18.643 19.000 0.107 0.000 0.818 225 A HN 0.115 nan 8.150 nan 0.000 0.443 226 V N 0.106 120.057 119.914 0.062 0.000 2.453 226 V HA -0.217 3.904 4.120 0.002 0.000 0.247 226 V C 2.497 178.602 176.094 0.018 0.000 1.048 226 V CA 2.225 64.549 62.300 0.040 0.000 1.049 226 V CB -0.593 31.260 31.823 0.048 0.000 0.672 226 V HN 0.690 nan 8.190 nan 0.000 0.457 227 K N 0.007 120.419 120.400 0.021 0.000 2.057 227 K HA -0.202 4.119 4.320 0.002 0.000 0.207 227 K C 2.151 178.756 176.600 0.008 0.000 1.049 227 K CA 1.643 57.937 56.287 0.012 0.000 0.931 227 K CB -0.077 32.431 32.500 0.013 0.000 0.714 227 K HN 0.502 nan 8.250 nan 0.000 0.440 228 E N -0.034 120.173 120.200 0.012 0.000 2.047 228 E HA -0.162 4.189 4.350 0.002 0.000 0.191 228 E C 1.987 178.588 176.600 0.001 0.000 0.987 228 E CA 0.992 57.397 56.400 0.008 0.000 0.799 228 E CB -0.111 29.598 29.700 0.015 0.000 0.752 228 E HN 0.432 nan 8.360 nan 0.000 0.449 229 A N 1.520 124.340 122.820 0.000 0.000 2.024 229 A HA -0.210 4.111 4.320 0.002 0.000 0.220 229 A C 0.714 178.284 177.584 -0.023 0.000 1.164 229 A CA 1.316 53.344 52.037 -0.016 0.000 0.643 229 A CB -0.351 18.634 19.000 -0.024 0.000 0.806 229 A HN 0.357 nan 8.150 nan 0.000 0.451 230 D N -1.517 118.873 120.400 -0.016 0.000 3.082 230 D HA -0.166 4.475 4.640 0.002 0.000 0.234 230 D C 0.353 176.639 176.300 -0.024 0.000 1.159 230 D CA 1.094 55.084 54.000 -0.016 0.000 0.875 230 D CB -1.362 39.430 40.800 -0.013 0.000 0.946 230 D HN 0.884 nan 8.370 nan 0.000 0.411 231 I N -1.856 118.696 120.570 -0.029 0.000 4.327 231 I HA 0.224 4.395 4.170 0.002 0.000 0.331 231 I C 1.900 177.999 176.117 -0.030 0.000 1.348 231 I CA -0.669 60.609 61.300 -0.038 0.000 1.152 231 I CB 0.093 38.057 38.000 -0.059 0.000 1.151 231 I HN 0.009 nan 8.210 nan 0.000 0.410 232 K N 2.180 122.566 120.400 -0.022 0.000 2.026 232 K HA -0.171 4.150 4.320 0.002 0.000 0.208 232 K C 2.222 178.815 176.600 -0.012 0.000 1.048 232 K CA 2.501 58.778 56.287 -0.016 0.000 0.929 232 K CB 0.015 32.508 32.500 -0.011 0.000 0.713 232 K HN 0.558 nan 8.250 nan 0.000 0.439 233 E N 1.852 122.046 120.200 -0.011 0.000 2.076 233 E HA -0.197 4.154 4.350 0.002 0.000 0.190 233 E C 1.677 178.273 176.600 -0.007 0.000 0.979 233 E CA 1.583 57.979 56.400 -0.007 0.000 0.807 233 E CB -0.538 29.158 29.700 -0.006 0.000 0.761 233 E HN 0.621 nan 8.360 nan 0.000 0.454 234 K N -0.105 120.288 120.400 -0.011 0.000 2.167 234 K HA 0.019 4.340 4.320 0.002 0.000 0.203 234 K C 1.884 178.479 176.600 -0.010 0.000 1.052 234 K CA 1.166 57.447 56.287 -0.010 0.000 0.956 234 K CB -0.117 32.374 32.500 -0.014 0.000 0.735 234 K HN 0.313 nan 8.250 nan 0.000 0.451 235 N N 1.000 119.690 118.700 -0.016 0.000 2.381 235 N HA -0.128 4.613 4.740 0.002 0.000 0.182 235 N C 1.694 177.203 175.510 -0.002 0.000 1.025 235 N CA 0.740 53.780 53.050 -0.016 0.000 0.888 235 N CB 0.031 38.501 38.487 -0.028 0.000 0.965 235 N HN 0.292 nan 8.380 nan 0.000 0.438 236 K N 1.256 121.656 120.400 0.001 0.000 2.026 236 K HA -0.183 4.138 4.320 0.002 0.000 0.208 236 K C 1.502 178.109 176.600 0.013 0.000 1.048 236 K CA 1.599 57.891 56.287 0.007 0.000 0.929 236 K CB 0.005 32.508 32.500 0.005 0.000 0.713 236 K HN 0.018 nan 8.250 nan 0.000 0.439 237 D N 0.146 120.553 120.400 0.011 0.000 2.097 237 D HA -0.127 4.514 4.640 0.002 0.000 0.195 237 D C 1.876 178.194 176.300 0.029 0.000 0.989 237 D CA 1.105 55.114 54.000 0.016 0.000 0.827 237 D CB 0.027 40.834 40.800 0.012 0.000 0.966 237 D HN 0.154 nan 8.370 nan 0.000 0.456 238 L N 0.092 121.332 121.223 0.029 0.000 2.079 238 L HA -0.174 4.167 4.340 0.002 0.000 0.210 238 L C 2.469 179.389 176.870 0.084 0.000 1.081 238 L CA 0.827 55.697 54.840 0.050 0.000 0.752 238 L CB -0.428 41.643 42.059 0.020 0.000 0.896 238 L HN 0.195 nan 8.230 nan 0.000 0.433 239 I N -0.551 120.054 120.570 0.060 0.000 2.353 239 I HA -0.219 3.953 4.170 0.002 0.000 0.248 239 I C 2.567 178.764 176.117 0.133 0.000 1.119 239 I CA 0.723 62.076 61.300 0.088 0.000 1.417 239 I CB -0.076 37.949 38.000 0.041 0.000 1.078 239 I HN 0.198 nan 8.210 nan 0.000 0.421 240 E N 1.669 121.914 120.200 0.075 0.000 2.058 240 E HA -0.240 4.111 4.350 0.002 0.000 0.194 240 E C 2.045 178.663 176.600 0.031 0.000 0.997 240 E CA 1.659 58.086 56.400 0.045 0.000 0.801 240 E CB -0.024 29.687 29.700 0.019 0.000 0.746 240 E HN 0.250 nan 8.360 nan 0.000 0.450 241 K N -0.773 119.648 120.400 0.035 0.000 2.103 241 K HA -0.170 4.151 4.320 0.002 0.000 0.207 241 K C 2.060 178.665 176.600 0.008 0.000 1.048 241 K CA 1.391 57.658 56.287 -0.034 0.000 0.930 241 K CB -0.373 32.149 32.500 0.037 0.000 0.716 241 K HN 0.169 nan 8.250 nan 0.000 0.444 242 F N 2.207 122.187 119.950 0.050 0.000 2.234 242 F HA -0.151 4.377 4.527 0.002 0.000 0.299 242 F C 2.248 178.082 175.800 0.057 0.000 1.087 242 F CA 1.382 59.461 58.000 0.131 0.000 1.340 242 F CB 0.036 39.092 39.000 0.093 0.000 1.031 242 F HN -0.136 nan 8.300 nan 0.000 0.500 243 K N 0.464 120.914 120.400 0.084 0.000 2.057 243 K HA -0.201 4.120 4.320 0.002 0.000 0.207 243 K C 1.937 178.480 176.600 -0.095 0.000 1.049 243 K CA 1.901 58.170 56.287 -0.030 0.000 0.931 243 K CB -0.219 32.284 32.500 0.005 0.000 0.714 243 K HN 0.350 nan 8.250 nan 0.000 0.440 244 E N -0.376 119.749 120.200 -0.124 0.000 2.085 244 E HA -0.217 4.134 4.350 0.002 0.000 0.194 244 E C 2.117 178.604 176.600 -0.187 0.000 0.994 244 E CA 1.224 57.521 56.400 -0.171 0.000 0.801 244 E CB -0.159 29.395 29.700 -0.244 0.000 0.743 244 E HN 0.446 nan 8.360 nan 0.000 0.453 245 H N 0.055 119.059 119.070 -0.111 0.000 2.321 245 H HA -0.076 4.481 4.556 0.002 0.000 0.300 245 H C 2.412 177.617 175.328 -0.206 0.000 1.087 245 H CA 1.246 57.200 56.048 -0.157 0.000 1.319 245 H CB -0.413 29.233 29.762 -0.194 0.000 1.379 245 H HN 0.040 nan 8.280 nan 0.000 0.501 246 V N 1.157 120.974 119.914 -0.162 0.000 2.343 246 V HA -0.216 3.905 4.120 0.002 0.000 0.247 246 V C 2.804 178.896 176.094 -0.004 0.000 1.051 246 V CA 1.593 63.801 62.300 -0.154 0.000 1.036 246 V CB -1.018 30.677 31.823 -0.214 0.000 0.654 246 V HN 0.460 nan 8.190 nan 0.000 0.451 247 A N 0.204 123.037 122.820 0.022 0.000 1.929 247 A HA -0.137 4.184 4.320 0.002 0.000 0.216 247 A C 2.473 180.164 177.584 0.178 0.000 1.176 247 A CA 2.177 54.315 52.037 0.168 0.000 0.628 247 A CB -0.681 18.353 19.000 0.056 0.000 0.816 247 A HN 0.521 nan 8.150 nan 0.000 0.444 248 K N 0.596 121.020 120.400 0.041 0.000 2.160 248 K HA -0.181 4.141 4.320 0.002 0.000 0.206 248 K C 2.000 178.568 176.600 -0.054 0.000 1.047 248 K CA 2.235 58.527 56.287 0.008 0.000 0.930 248 K CB -0.805 31.687 32.500 -0.013 0.000 0.720 248 K HN 0.649 nan 8.250 nan 0.000 0.450 249 K N -1.387 118.906 120.400 -0.179 0.000 2.160 249 K HA -0.181 4.140 4.320 0.002 0.000 0.206 249 K C 1.686 178.020 176.600 -0.443 0.000 1.047 249 K CA 2.246 58.286 56.287 -0.412 0.000 0.930 249 K CB -0.251 31.805 32.500 -0.740 0.000 0.720 249 K HN 0.717 nan 8.250 nan 0.000 0.450 250 Y N -1.286 119.067 120.300 0.088 0.000 2.581 250 Y HA 0.141 4.692 4.550 0.002 0.000 0.271 250 Y C 1.910 177.794 175.900 -0.027 0.000 1.100 250 Y CA -0.432 57.697 58.100 0.048 0.000 1.281 250 Y CB -0.057 38.486 38.460 0.138 0.000 1.237 250 Y HN -0.009 nan 8.280 nan 0.000 0.514 251 N N 1.230 120.039 118.700 0.180 0.000 2.060 251 N HA -0.258 4.483 4.740 0.002 0.000 0.195 251 N C 2.087 177.597 175.510 -0.001 0.000 1.028 251 N CA 2.046 55.149 53.050 0.089 0.000 0.861 251 N CB -0.647 37.915 38.487 0.125 0.000 1.029 251 N HN 0.620 nan 8.380 nan 0.000 0.428 252 E N 1.051 121.253 120.200 0.003 0.000 2.049 252 E HA -0.229 4.122 4.350 0.002 0.000 0.198 252 E C 1.847 178.425 176.600 -0.037 0.000 1.007 252 E CA 1.825 58.215 56.400 -0.017 0.000 0.809 252 E CB -0.866 28.825 29.700 -0.015 0.000 0.749 252 E HN 0.564 nan 8.360 nan 0.000 0.450 253 Q N -1.161 118.617 119.800 -0.037 0.000 2.402 253 Q HA 0.134 4.475 4.340 0.002 0.000 0.206 253 Q C 2.160 178.103 176.000 -0.096 0.000 0.919 253 Q CA 0.614 56.387 55.803 -0.051 0.000 0.923 253 Q CB 0.548 29.270 28.738 -0.026 0.000 1.048 253 Q HN 0.456 nan 8.270 nan 0.000 0.515 254 V N 0.376 120.201 119.914 -0.149 0.000 2.949 254 V HA 0.052 4.174 4.120 0.002 0.000 0.245 254 V C 1.048 176.932 176.094 -0.350 0.000 1.086 254 V CA 0.414 62.542 62.300 -0.285 0.000 1.097 254 V CB 0.244 31.793 31.823 -0.457 0.000 0.762 254 V HN 0.211 nan 8.190 nan 0.000 0.470 255 L N 1.400 122.455 121.223 -0.280 0.000 2.397 255 L HA 0.221 4.562 4.340 0.002 0.000 0.271 255 L C 0.484 177.250 176.870 -0.174 0.000 1.148 255 L CA -0.007 54.692 54.840 -0.234 0.000 0.825 255 L CB 0.360 42.348 42.059 -0.120 0.000 1.117 255 L HN 0.332 nan 8.230 nan 0.000 0.456 256 N N 1.117 119.713 118.700 -0.172 0.000 2.366 256 N HA 0.180 4.922 4.740 0.002 0.000 0.277 256 N C 0.697 176.161 175.510 -0.078 0.000 1.275 256 N CA 0.116 53.093 53.050 -0.122 0.000 0.964 256 N CB 0.714 39.122 38.487 -0.132 0.000 1.167 256 N HN 0.682 nan 8.380 nan 0.000 0.568 257 A N 0.005 122.791 122.820 -0.057 0.000 1.970 257 A HA -0.132 4.189 4.320 0.002 0.000 0.216 257 A C 1.108 178.678 177.584 -0.023 0.000 1.170 257 A CA 1.468 53.484 52.037 -0.034 0.000 0.645 257 A CB -0.422 18.561 19.000 -0.028 0.000 0.816 257 A HN 0.743 nan 8.150 nan 0.000 0.447 258 D N -1.873 118.510 120.400 -0.027 0.000 2.352 258 D HA 0.258 4.899 4.640 0.002 0.000 0.232 258 D C 1.169 177.471 176.300 0.003 0.000 1.055 258 D CA 0.958 54.952 54.000 -0.010 0.000 0.891 258 D CB -0.527 40.267 40.800 -0.010 0.000 0.897 258 D HN 0.710 nan 8.370 nan 0.000 0.529 259 G N -0.105 108.691 108.800 -0.006 0.000 2.217 259 G HA2 -0.286 3.676 3.960 0.002 0.000 0.246 259 G HA3 -0.286 3.676 3.960 0.002 0.000 0.246 259 G C 0.576 175.488 174.900 0.021 0.000 0.990 259 G CA 0.438 45.555 45.100 0.028 0.000 0.627 259 G HN 0.757 nan 8.290 nan 0.000 0.522 260 T N -0.567 113.955 114.554 -0.053 0.000 2.813 260 T HA 0.691 5.042 4.350 0.002 0.000 0.297 260 T C 0.501 174.980 174.700 -0.368 0.000 1.036 260 T CA 0.491 62.486 62.100 -0.175 0.000 1.044 260 T CB 1.988 70.722 68.868 -0.222 0.000 0.993 260 T HN 1.714 nan 8.240 nan 0.000 0.535 261 A N 1.286 123.682 122.820 -0.705 0.000 2.301 261 A HA 0.437 4.758 4.320 0.002 0.000 0.312 261 A C 0.232 177.194 177.584 -1.038 0.000 1.182 261 A CA -0.894 50.574 52.037 -0.949 0.000 0.826 261 A CB 0.401 18.693 19.000 -1.180 0.000 1.134 261 A HN 0.853 nan 8.150 nan 0.000 0.501 262 Q N 2.168 121.582 119.800 -0.642 0.000 2.452 262 Q HA 0.071 4.413 4.340 0.002 0.000 0.230 262 Q C -0.148 175.675 176.000 -0.294 0.000 1.180 262 Q CA -0.050 55.492 55.803 -0.434 0.000 0.914 262 Q CB 0.250 28.846 28.738 -0.237 0.000 1.408 262 Q HN 0.910 nan 8.270 nan 0.000 0.520 263 W N 0.964 122.187 121.300 -0.129 0.000 2.305 263 W HA -0.252 4.409 4.660 0.002 0.000 0.308 263 W C 1.862 178.243 176.519 -0.230 0.000 1.226 263 W CA 0.491 57.719 57.345 -0.195 0.000 1.253 263 W CB -0.101 29.232 29.460 -0.212 0.000 1.146 263 W HN 0.741 nan 8.180 nan 0.000 0.507 264 H N 0.125 119.252 119.070 0.094 0.000 2.423 264 H HA -0.059 4.498 4.556 0.002 0.000 0.297 264 H C 2.071 177.383 175.328 -0.026 0.000 1.075 264 H CA 1.034 57.094 56.048 0.020 0.000 1.342 264 H CB -0.070 29.703 29.762 0.017 0.000 1.395 264 H HN 0.099 nan 8.280 nan 0.000 0.530 265 K N 1.012 121.443 120.400 0.051 0.000 2.097 265 K HA -0.059 4.262 4.320 0.002 0.000 0.205 265 K C 2.357 178.935 176.600 -0.037 0.000 1.050 265 K CA 0.183 56.461 56.287 -0.015 0.000 0.938 265 K CB -0.521 31.938 32.500 -0.069 0.000 0.718 265 K HN 0.265 nan 8.250 nan 0.000 0.442 266 L N 1.114 122.297 121.223 -0.066 0.000 1.989 266 L HA -0.202 4.139 4.340 0.002 0.000 0.211 266 L C 2.469 179.295 176.870 -0.073 0.000 1.071 266 L CA 1.174 55.965 54.840 -0.081 0.000 0.749 266 L CB -0.381 41.642 42.059 -0.061 0.000 0.890 266 L HN 0.200 nan 8.230 nan 0.000 0.431 267 L N -0.049 121.107 121.223 -0.111 0.000 1.990 267 L HA -0.339 4.002 4.340 0.002 0.000 0.213 267 L C 2.476 179.287 176.870 -0.098 0.000 1.072 267 L CA 2.238 56.963 54.840 -0.192 0.000 0.755 267 L CB -0.382 41.518 42.059 -0.266 0.000 0.889 267 L HN 0.445 nan 8.230 nan 0.000 0.432 268 E N -0.338 119.841 120.200 -0.036 0.000 2.070 268 E HA -0.330 4.021 4.350 0.002 0.000 0.197 268 E C 2.287 178.890 176.600 0.006 0.000 1.004 268 E CA 2.033 58.433 56.400 -0.001 0.000 0.805 268 E CB -0.213 29.497 29.700 0.017 0.000 0.744 268 E HN 0.480 nan 8.360 nan 0.000 0.451 269 M N -0.001 119.608 119.600 0.015 0.000 2.254 269 M HA -0.080 4.401 4.480 0.002 0.000 0.265 269 M C 1.836 178.176 176.300 0.067 0.000 1.066 269 M CA 1.173 56.502 55.300 0.047 0.000 1.123 269 M CB 0.128 32.779 32.600 0.084 0.000 1.388 269 M HN 0.214 nan 8.290 nan 0.000 0.425 270 I N -0.543 120.056 120.570 0.047 0.000 2.494 270 I HA -0.200 3.971 4.170 0.002 0.000 0.250 270 I C 1.417 177.549 176.117 0.025 0.000 1.112 270 I CA 0.947 62.280 61.300 0.055 0.000 1.438 270 I CB -0.254 37.758 38.000 0.020 0.000 1.111 270 I HN 0.328 nan 8.210 nan 0.000 0.431 271 N N 0.251 118.948 118.700 -0.005 0.000 2.461 271 N HA 0.041 4.782 4.740 0.002 0.000 0.188 271 N C 0.129 175.654 175.510 0.026 0.000 1.134 271 N CA 0.161 53.217 53.050 0.010 0.000 0.878 271 N CB 0.520 39.002 38.487 -0.007 0.000 0.972 271 N HN 0.397 nan 8.380 nan 0.000 0.456 272 E N 0.000 120.215 120.200 0.025 0.000 2.725 272 E HA 0.000 4.351 4.350 0.002 0.000 0.291 272 E CA 0.000 56.415 56.400 0.025 0.000 0.976 272 E CB 0.000 29.713 29.700 0.022 0.000 0.812 272 E HN 0.000 nan 8.360 nan 0.000 0.440