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 1pvy_1_A DATA FIRST_RESID 2 DATA SEQUENCE NNVEKAIEAL KKGEIILVYD SDEREGETDM VVASQFITPE HIRIMRKDAG DATA SEQUENCE GLICTALHPD ICNKLGIPFM VDILEFASQK FKVLRELYPN DIPYDEKSSF DATA SEQUENCE SITINHRKTF TGITDNDRAF TIKKLAELVK EGRFNDFGKE FRSPGSVTLL DATA SEQUENCE RAAEGLVKNR QGHTEMTVAL AELANLVPIT TICEMMGDDG NAMSKNETKR DATA SEQUENCE YAEKHNLIYL SGEEIINYY 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.488 175.510 -0.037 0.000 1.280 2 N CA 0.000 53.053 53.050 0.005 0.000 0.885 2 N CB 0.000 38.498 38.487 0.018 0.000 1.341 3 N N 1.567 120.244 118.700 -0.039 0.000 2.381 3 N HA 0.040 4.472 4.740 -0.512 0.000 0.182 3 N C 1.723 177.184 175.510 -0.082 0.000 1.025 3 N CA 0.663 53.691 53.050 -0.038 0.000 0.888 3 N CB -0.007 38.471 38.487 -0.016 0.000 0.965 3 N HN 0.112 nan 8.380 nan 0.000 0.438 4 V N 0.970 120.781 119.914 -0.172 0.000 2.295 4 V HA -0.216 3.596 4.120 -0.512 0.000 0.246 4 V C 1.943 177.858 176.094 -0.297 0.000 1.049 4 V CA 1.623 63.742 62.300 -0.301 0.000 1.024 4 V CB -0.472 30.963 31.823 -0.647 0.000 0.648 4 V HN 0.301 nan 8.190 nan 0.000 0.447 5 E N -0.111 119.914 120.200 -0.291 0.000 2.085 5 E HA -0.229 3.814 4.350 -0.512 0.000 0.194 5 E C 2.313 178.875 176.600 -0.063 0.000 0.994 5 E CA 1.298 57.612 56.400 -0.143 0.000 0.801 5 E CB -0.141 29.529 29.700 -0.051 0.000 0.743 5 E HN 0.552 nan 8.360 nan 0.000 0.453 6 K N 0.185 120.555 120.400 -0.050 0.000 2.057 6 K HA -0.119 3.894 4.320 -0.512 0.000 0.207 6 K C 2.215 178.809 176.600 -0.009 0.000 1.049 6 K CA 1.095 57.372 56.287 -0.017 0.000 0.931 6 K CB -0.152 32.344 32.500 -0.006 0.000 0.714 6 K HN 0.070 nan 8.250 nan 0.000 0.440 7 A N 1.271 124.079 122.820 -0.020 0.000 1.933 7 A HA -0.165 3.848 4.320 -0.512 0.000 0.218 7 A C 2.074 179.661 177.584 0.005 0.000 1.175 7 A CA 1.353 53.391 52.037 0.000 0.000 0.628 7 A CB -0.440 18.558 19.000 -0.003 0.000 0.814 7 A HN 0.117 nan 8.150 nan 0.000 0.444 8 I N 0.177 120.738 120.570 -0.015 0.000 2.179 8 I HA -0.191 3.672 4.170 -0.512 0.000 0.242 8 I C 2.339 178.474 176.117 0.031 0.000 1.088 8 I CA 1.412 62.720 61.300 0.015 0.000 1.357 8 I CB -0.393 37.612 38.000 0.009 0.000 1.051 8 I HN 0.254 nan 8.210 nan 0.000 0.409 9 E N 0.398 120.608 120.200 0.017 0.000 2.110 9 E HA -0.190 3.853 4.350 -0.512 0.000 0.193 9 E C 2.348 178.957 176.600 0.015 0.000 0.988 9 E CA 1.380 57.791 56.400 0.018 0.000 0.804 9 E CB -0.500 29.207 29.700 0.011 0.000 0.745 9 E HN 0.508 nan 8.360 nan 0.000 0.458 10 A N 1.199 124.029 122.820 0.017 0.000 1.877 10 A HA -0.136 3.876 4.320 -0.512 0.000 0.216 10 A C 2.406 180.005 177.584 0.026 0.000 1.186 10 A CA 1.120 53.168 52.037 0.018 0.000 0.620 10 A CB -0.755 18.260 19.000 0.026 0.000 0.822 10 A HN 0.195 nan 8.150 nan 0.000 0.443 11 L N -0.776 120.477 121.223 0.050 0.000 2.083 11 L HA -0.212 3.820 4.340 -0.512 0.000 0.209 11 L C 2.502 179.465 176.870 0.155 0.000 1.083 11 L CA 1.725 56.623 54.840 0.097 0.000 0.752 11 L CB -0.447 41.671 42.059 0.099 0.000 0.899 11 L HN 0.383 nan 8.230 nan 0.000 0.433 12 K N 0.147 120.613 120.400 0.109 0.000 2.211 12 K HA -0.137 3.876 4.320 -0.512 0.000 0.203 12 K C 1.713 178.219 176.600 -0.157 0.000 1.050 12 K CA 0.975 57.331 56.287 0.116 0.000 0.945 12 K CB 0.014 32.563 32.500 0.081 0.000 0.732 12 K HN 0.248 nan 8.250 nan 0.000 0.451 13 K N -0.259 120.051 120.400 -0.150 0.000 2.444 13 K HA 0.046 4.059 4.320 -0.512 0.000 0.193 13 K C 0.538 176.959 176.600 -0.299 0.000 1.024 13 K CA 0.414 56.563 56.287 -0.231 0.000 1.077 13 K CB 0.673 33.112 32.500 -0.101 0.000 0.833 13 K HN 0.309 nan 8.250 nan 0.000 0.517 14 G N 2.123 110.745 108.800 -0.296 0.000 2.160 14 G HA2 -0.269 3.383 3.960 -0.512 0.000 0.244 14 G HA3 -0.269 3.383 3.960 -0.512 0.000 0.244 14 G C -0.383 174.580 174.900 0.104 0.000 1.022 14 G CA 0.119 45.167 45.100 -0.087 0.000 0.741 14 G HN 0.390 nan 8.290 nan 0.000 0.508 15 E N -1.008 119.223 120.200 0.051 0.000 2.254 15 E HA 0.669 4.711 4.350 -0.512 0.000 0.261 15 E C 0.338 176.949 176.600 0.018 0.000 1.051 15 E CA -0.980 55.468 56.400 0.079 0.000 0.902 15 E CB 1.491 31.220 29.700 0.047 0.000 1.168 15 E HN 0.270 nan 8.360 nan 0.000 0.423 16 I N 2.387 122.974 120.570 0.028 0.000 2.385 16 I HA 0.295 4.158 4.170 -0.512 0.000 0.294 16 I C 0.080 176.210 176.117 0.022 0.000 0.988 16 I CA -0.381 60.911 61.300 -0.014 0.000 1.265 16 I CB 0.676 38.683 38.000 0.012 0.000 1.388 16 I HN 0.383 nan 8.210 nan 0.000 0.480 17 I N 4.378 124.956 120.570 0.012 0.000 2.957 17 I HA 0.564 4.426 4.170 -0.512 0.000 0.310 17 I C -1.464 174.670 176.117 0.028 0.000 1.063 17 I CA -0.963 60.360 61.300 0.039 0.000 1.033 17 I CB 2.175 40.206 38.000 0.051 0.000 1.230 17 I HN 0.349 nan 8.210 nan 0.000 0.447 18 L N 4.222 125.473 121.223 0.048 0.000 2.307 18 L HA 0.618 4.651 4.340 -0.512 0.000 0.284 18 L C -0.873 176.123 176.870 0.210 0.000 1.023 18 L CA -0.998 53.846 54.840 0.007 0.000 0.810 18 L CB 1.928 43.820 42.059 -0.279 0.000 1.231 18 L HN 0.417 nan 8.230 nan 0.000 0.423 19 V N 3.368 123.410 119.914 0.213 0.000 2.443 19 V HA 0.245 4.058 4.120 -0.512 0.000 0.293 19 V C -0.915 175.449 176.094 0.450 0.000 1.021 19 V CA -0.652 61.840 62.300 0.319 0.000 0.848 19 V CB 1.737 33.708 31.823 0.246 0.000 0.998 19 V HN 0.475 nan 8.190 nan 0.000 0.424 20 Y N 5.090 125.597 120.300 0.344 0.000 2.327 20 Y HA 0.333 4.577 4.550 -0.509 0.000 0.336 20 Y C 1.278 177.235 175.900 0.095 0.000 1.035 20 Y CA -0.665 57.607 58.100 0.287 0.000 1.165 20 Y CB 1.226 39.816 38.460 0.218 0.000 1.181 20 Y HN 0.846 nan 8.280 nan 0.000 0.494 21 D N 2.376 122.459 120.400 -0.528 0.000 2.092 21 D HA -0.009 4.324 4.640 -0.512 0.000 0.203 21 D C -0.103 175.885 176.300 -0.520 0.000 0.978 21 D CA 1.139 54.761 54.000 -0.630 0.000 0.861 21 D CB -0.234 40.071 40.800 -0.826 0.000 1.005 21 D HN 0.346 nan 8.370 nan 0.000 0.450 22 S N -1.800 113.490 115.700 -0.683 0.000 2.580 22 S HA 0.223 4.386 4.470 -0.512 0.000 0.281 22 S C -0.871 173.603 174.600 -0.210 0.000 1.129 22 S CA -0.458 57.562 58.200 -0.300 0.000 0.862 22 S CB 1.252 64.360 63.200 -0.153 0.000 1.090 22 S HN -0.028 nan 8.310 nan 0.000 0.451 23 D N 1.904 122.349 120.400 0.074 0.000 2.178 23 D HA -0.005 4.328 4.640 -0.512 0.000 0.201 23 D C 1.013 177.329 176.300 0.027 0.000 0.980 23 D CA 1.255 55.327 54.000 0.120 0.000 0.842 23 D CB 0.067 40.949 40.800 0.138 0.000 0.948 23 D HN 0.615 nan 8.370 nan 0.000 0.472 24 E N -0.388 119.812 120.200 0.000 0.000 2.463 24 E HA 0.137 4.179 4.350 -0.512 0.000 0.191 24 E C 0.982 177.569 176.600 -0.021 0.000 1.083 24 E CA 0.037 56.434 56.400 -0.005 0.000 0.872 24 E CB 0.510 30.209 29.700 -0.002 0.000 0.966 24 E HN 0.147 nan 8.360 nan 0.000 0.491 25 R N -0.606 119.856 120.500 -0.063 0.000 2.841 25 R HA 0.265 4.297 4.340 -0.512 0.000 0.098 25 R C 0.753 176.987 176.300 -0.110 0.000 0.781 25 R CA -0.337 55.722 56.100 -0.068 0.000 0.587 25 R CB 0.292 30.516 30.300 -0.128 0.000 0.551 25 R HN -0.080 nan 8.270 nan 0.000 0.341 26 E N -0.023 120.035 120.200 -0.237 0.000 2.150 26 E HA 0.024 4.066 4.350 -0.512 0.000 0.193 26 E C 0.408 176.908 176.600 -0.166 0.000 0.985 26 E CA 0.959 57.192 56.400 -0.279 0.000 0.814 26 E CB -0.018 29.451 29.700 -0.385 0.000 0.752 26 E HN 0.817 nan 8.360 nan 0.000 0.466 27 G N 1.786 110.448 108.800 -0.229 0.000 2.176 27 G HA2 -0.304 3.349 3.960 -0.512 0.000 0.252 27 G HA3 -0.304 3.349 3.960 -0.512 0.000 0.252 27 G C -0.256 174.667 174.900 0.038 0.000 1.024 27 G CA 0.564 45.605 45.100 -0.097 0.000 0.755 27 G HN 0.281 nan 8.290 nan 0.000 0.507 28 E N -0.539 119.601 120.200 -0.101 0.000 2.263 28 E HA 0.638 4.680 4.350 -0.512 0.000 0.264 28 E C -0.495 176.211 176.600 0.177 0.000 0.923 28 E CA -0.654 55.788 56.400 0.069 0.000 0.802 28 E CB 1.574 31.265 29.700 -0.016 0.000 1.228 28 E HN 0.094 nan 8.360 nan 0.000 0.417 29 T N 1.639 116.305 114.554 0.187 0.000 2.779 29 T HA 0.332 4.374 4.350 -0.512 0.000 0.280 29 T C -1.079 173.559 174.700 -0.104 0.000 0.987 29 T CA -0.814 61.394 62.100 0.180 0.000 0.966 29 T CB 0.862 69.852 68.868 0.204 0.000 0.933 29 T HN 0.251 nan 8.240 nan 0.000 0.442 30 D N 2.228 122.487 120.400 -0.235 0.000 2.185 30 D HA 0.404 4.736 4.640 -0.512 0.000 0.247 30 D C -0.109 176.091 176.300 -0.167 0.000 1.027 30 D CA -0.447 53.367 54.000 -0.311 0.000 0.861 30 D CB 1.278 41.765 40.800 -0.521 0.000 1.202 30 D HN 0.357 nan 8.370 nan 0.000 0.453 31 M N 1.408 120.912 119.600 -0.160 0.000 2.235 31 M HA 0.367 4.540 4.480 -0.512 0.000 0.351 31 M C -0.943 175.300 176.300 -0.095 0.000 1.178 31 M CA -0.326 54.901 55.300 -0.121 0.000 1.143 31 M CB 1.050 33.572 32.600 -0.130 0.000 1.530 31 M HN 0.038 nan 8.290 nan 0.000 0.461 32 V N 4.053 123.927 119.914 -0.066 0.000 2.760 32 V HA 0.710 4.523 4.120 -0.512 0.000 0.309 32 V C -1.018 175.032 176.094 -0.074 0.000 1.077 32 V CA -0.795 61.472 62.300 -0.056 0.000 0.910 32 V CB 2.071 33.885 31.823 -0.014 0.000 1.008 32 V HN 0.661 nan 8.190 nan 0.000 0.424 33 V N 2.946 122.803 119.914 -0.095 0.000 3.049 33 V HA 0.910 4.723 4.120 -0.512 0.000 0.309 33 V C -0.134 175.926 176.094 -0.057 0.000 1.148 33 V CA -0.304 61.914 62.300 -0.137 0.000 0.990 33 V CB 2.388 33.981 31.823 -0.383 0.000 1.039 33 V HN 1.258 nan 8.190 nan 0.000 0.430 34 A N 3.378 126.206 122.820 0.013 0.000 2.404 34 A HA 0.482 4.495 4.320 -0.512 0.000 0.273 34 A C 1.207 178.776 177.584 -0.024 0.000 1.144 34 A CA 0.575 52.623 52.037 0.017 0.000 0.806 34 A CB 0.507 19.564 19.000 0.096 0.000 1.080 34 A HN 1.188 nan 8.150 nan 0.000 0.509 35 S N 1.481 117.145 115.700 -0.060 0.000 2.400 35 S HA -0.243 3.919 4.470 -0.512 0.000 0.232 35 S C 2.076 176.622 174.600 -0.089 0.000 1.025 35 S CA 1.782 59.952 58.200 -0.051 0.000 0.993 35 S CB -0.289 62.881 63.200 -0.049 0.000 0.808 35 S HN 0.943 nan 8.310 nan 0.000 0.478 36 Q N 0.142 119.799 119.800 -0.239 0.000 2.291 36 Q HA -0.036 3.996 4.340 -0.512 0.000 0.206 36 Q C 0.915 176.726 176.000 -0.315 0.000 0.976 36 Q CA 1.240 56.827 55.803 -0.361 0.000 0.875 36 Q CB -0.483 27.894 28.738 -0.602 0.000 0.927 36 Q HN 0.637 nan 8.270 nan 0.000 0.450 37 F N 0.303 120.278 119.950 0.041 0.000 2.653 37 F HA 0.362 4.584 4.527 -0.508 0.000 0.304 37 F C 0.739 176.642 175.800 0.171 0.000 1.092 37 F CA -1.170 56.880 58.000 0.084 0.000 1.279 37 F CB 0.716 39.765 39.000 0.083 0.000 1.044 37 F HN -0.005 nan 8.300 nan 0.000 0.564 38 I N 1.561 122.298 120.570 0.279 0.000 2.813 38 I HA 0.041 3.904 4.170 -0.512 0.000 0.287 38 I C 0.679 176.985 176.117 0.315 0.000 1.196 38 I CA 0.592 62.114 61.300 0.370 0.000 1.421 38 I CB 0.699 38.814 38.000 0.191 0.000 1.365 38 I HN 0.140 nan 8.210 nan 0.000 0.591 39 T N 2.718 117.460 114.554 0.314 0.000 2.887 39 T HA 0.502 4.545 4.350 -0.512 0.000 0.292 39 T C -2.264 172.463 174.700 0.045 0.000 1.087 39 T CA -1.534 60.597 62.100 0.052 0.000 1.009 39 T CB 1.669 70.436 68.868 -0.169 0.000 1.203 39 T HN 0.254 nan 8.240 nan 0.000 0.518 40 P HA -0.018 nan 4.420 nan 0.000 0.218 40 P C 1.319 178.625 177.300 0.009 0.000 1.149 40 P CA 0.863 63.984 63.100 0.036 0.000 0.817 40 P CB 0.171 31.888 31.700 0.029 0.000 0.785 41 E N -1.135 119.031 120.200 -0.057 0.000 2.150 41 E HA -0.223 3.820 4.350 -0.512 0.000 0.193 41 E C 1.649 178.232 176.600 -0.028 0.000 0.985 41 E CA 0.995 57.352 56.400 -0.071 0.000 0.814 41 E CB -0.291 29.330 29.700 -0.131 0.000 0.752 41 E HN 0.399 nan 8.360 nan 0.000 0.466 42 H N -0.536 118.552 119.070 0.029 0.000 2.353 42 H HA -0.117 4.134 4.556 -0.508 0.000 0.300 42 H C 2.041 177.380 175.328 0.018 0.000 1.090 42 H CA 1.286 57.349 56.048 0.025 0.000 1.327 42 H CB 0.124 29.909 29.762 0.038 0.000 1.383 42 H HN 0.154 nan 8.280 nan 0.000 0.508 43 I N 0.387 121.051 120.570 0.156 0.000 2.226 43 I HA -0.242 3.620 4.170 -0.512 0.000 0.245 43 I C 2.545 178.697 176.117 0.059 0.000 1.100 43 I CA 1.307 62.662 61.300 0.093 0.000 1.374 43 I CB -0.321 37.727 38.000 0.081 0.000 1.057 43 I HN 0.126 nan 8.210 nan 0.000 0.413 44 R N 0.375 120.904 120.500 0.048 0.000 2.092 44 R HA -0.148 3.885 4.340 -0.512 0.000 0.231 44 R C 2.195 178.510 176.300 0.025 0.000 1.119 44 R CA 1.465 57.582 56.100 0.029 0.000 0.970 44 R CB -0.182 30.129 30.300 0.019 0.000 0.864 44 R HN 0.173 nan 8.270 nan 0.000 0.440 45 I N 0.516 121.108 120.570 0.036 0.000 2.315 45 I HA -0.209 3.654 4.170 -0.512 0.000 0.248 45 I C 2.182 178.300 176.117 0.003 0.000 1.117 45 I CA 1.433 62.749 61.300 0.027 0.000 1.404 45 I CB -0.206 37.825 38.000 0.052 0.000 1.071 45 I HN 0.242 nan 8.210 nan 0.000 0.419 46 M N -0.171 119.435 119.600 0.011 0.000 2.099 46 M HA -0.194 3.978 4.480 -0.512 0.000 0.262 46 M C 2.393 178.675 176.300 -0.029 0.000 1.067 46 M CA 1.706 56.992 55.300 -0.023 0.000 1.124 46 M CB -0.429 32.166 32.600 -0.007 0.000 1.353 46 M HN 0.203 nan 8.290 nan 0.000 0.410 47 R N 0.413 120.909 120.500 -0.007 0.000 2.115 47 R HA -0.091 3.942 4.340 -0.512 0.000 0.230 47 R C 1.726 178.018 176.300 -0.013 0.000 1.111 47 R CA 1.263 57.358 56.100 -0.008 0.000 0.976 47 R CB -0.428 29.875 30.300 0.005 0.000 0.870 47 R HN 0.305 nan 8.270 nan 0.000 0.445 48 K N 0.177 120.572 120.400 -0.009 0.000 2.098 48 K HA -0.019 3.993 4.320 -0.512 0.000 0.203 48 K C 0.940 177.530 176.600 -0.017 0.000 1.051 48 K CA 1.363 57.647 56.287 -0.005 0.000 0.957 48 K CB 0.191 32.695 32.500 0.008 0.000 0.738 48 K HN 0.144 nan 8.250 nan 0.000 0.447 49 D N -0.649 119.726 120.400 -0.041 0.000 2.392 49 D HA 0.108 4.440 4.640 -0.512 0.000 0.206 49 D C 1.070 177.248 176.300 -0.204 0.000 1.046 49 D CA 0.334 54.279 54.000 -0.091 0.000 0.865 49 D CB 0.674 41.431 40.800 -0.071 0.000 0.969 49 D HN 0.145 nan 8.370 nan 0.000 0.509 50 A N -0.479 122.244 122.820 -0.162 0.000 2.182 50 A HA 0.560 4.573 4.320 -0.512 0.000 0.222 50 A C 1.818 179.339 177.584 -0.105 0.000 1.904 50 A CA 1.193 53.128 52.037 -0.170 0.000 0.808 50 A CB -0.244 18.665 19.000 -0.152 0.000 1.404 50 A HN 0.203 nan 8.150 nan 0.000 0.587 51 G N -2.088 106.670 108.800 -0.071 0.000 2.213 51 G HA2 0.023 3.676 3.960 -0.512 0.000 0.226 51 G HA3 0.023 3.676 3.960 -0.512 0.000 0.226 51 G C 0.986 175.866 174.900 -0.033 0.000 0.992 51 G CA 0.584 45.657 45.100 -0.044 0.000 0.632 51 G HN 1.437 nan 8.290 nan 0.000 0.511 52 G N -0.290 108.484 108.800 -0.043 0.000 2.504 52 G HA2 0.595 4.247 3.960 -0.512 0.000 0.257 52 G HA3 0.595 4.247 3.960 -0.512 0.000 0.257 52 G C 0.508 175.404 174.900 -0.007 0.000 1.451 52 G CA -0.531 44.553 45.100 -0.026 0.000 1.059 52 G HN 0.669 nan 8.290 nan 0.000 0.550 53 L N -0.177 121.056 121.223 0.016 0.000 2.436 53 L HA 0.323 4.355 4.340 -0.512 0.000 0.265 53 L C -0.084 176.802 176.870 0.026 0.000 1.168 53 L CA -0.105 54.761 54.840 0.042 0.000 0.815 53 L CB 1.004 43.127 42.059 0.108 0.000 1.109 53 L HN 0.239 nan 8.230 nan 0.000 0.462 54 I N 1.905 122.496 120.570 0.035 0.000 2.337 54 I HA 0.230 4.093 4.170 -0.512 0.000 0.285 54 I C -0.479 175.668 176.117 0.049 0.000 1.041 54 I CA -0.131 61.185 61.300 0.028 0.000 1.199 54 I CB 0.872 38.889 38.000 0.029 0.000 1.370 54 I HN 0.570 nan 8.210 nan 0.000 0.470 55 C N 3.492 122.819 119.300 0.045 0.000 2.470 55 C HA 0.659 4.811 4.460 -0.512 0.000 0.341 55 C C 0.480 175.489 174.990 0.033 0.000 1.190 55 C CA -0.406 58.650 59.018 0.064 0.000 1.904 55 C CB 1.905 29.699 27.740 0.089 0.000 2.354 55 C HN 0.607 nan 8.230 nan 0.000 0.509 56 T N 1.946 116.521 114.554 0.035 0.000 2.815 56 T HA 0.608 4.651 4.350 -0.512 0.000 0.289 56 T C -0.181 174.518 174.700 -0.001 0.000 1.000 56 T CA -0.021 62.085 62.100 0.010 0.000 0.958 56 T CB 1.215 70.088 68.868 0.009 0.000 0.944 56 T HN 0.903 nan 8.240 nan 0.000 0.442 57 A N 3.731 126.544 122.820 -0.012 0.000 2.328 57 A HA 0.750 4.763 4.320 -0.512 0.000 0.284 57 A C -0.746 176.821 177.584 -0.028 0.000 1.160 57 A CA -0.450 51.576 52.037 -0.020 0.000 0.818 57 A CB 0.093 19.083 19.000 -0.017 0.000 1.087 57 A HN 0.668 nan 8.150 nan 0.000 0.504 58 L N 2.696 123.894 121.223 -0.041 0.000 2.362 58 L HA 0.310 4.343 4.340 -0.512 0.000 0.275 58 L C 0.543 177.405 176.870 -0.014 0.000 0.998 58 L CA -0.381 54.438 54.840 -0.034 0.000 0.820 58 L CB 1.462 43.476 42.059 -0.075 0.000 1.270 58 L HN 0.817 nan 8.230 nan 0.000 0.415 59 H N 5.591 124.628 119.070 -0.055 0.000 2.972 59 H HA 0.020 4.539 4.556 -0.062 0.000 0.343 59 H C -1.649 173.648 175.328 -0.051 0.000 1.054 59 H CA -0.677 55.347 56.048 -0.040 0.000 1.412 59 H CB 1.430 31.179 29.762 -0.020 0.000 1.385 59 H HN 0.427 nan 8.280 nan 0.000 0.600 60 P HA -0.191 nan 4.420 nan 0.000 0.216 60 P C 0.862 178.203 177.300 0.068 0.000 1.150 60 P CA 1.250 64.305 63.100 -0.074 0.000 0.843 60 P CB 0.442 32.069 31.700 -0.122 0.000 0.787 61 D N -0.123 120.469 120.400 0.321 0.000 2.104 61 D HA -0.135 4.197 4.640 -0.512 0.000 0.194 61 D C 2.046 178.374 176.300 0.047 0.000 0.994 61 D CA 0.995 55.092 54.000 0.161 0.000 0.830 61 D CB -0.777 40.097 40.800 0.124 0.000 0.959 61 D HN 0.143 nan 8.370 nan 0.000 0.452 62 I N 0.800 121.427 120.570 0.095 0.000 2.163 62 I HA -0.258 3.604 4.170 -0.512 0.000 0.243 62 I C 2.630 178.735 176.117 -0.020 0.000 1.085 62 I CA 0.770 62.114 61.300 0.073 0.000 1.347 62 I CB -0.657 37.378 38.000 0.058 0.000 1.044 62 I HN 0.068 nan 8.210 nan 0.000 0.408 63 C N 0.570 119.832 119.300 -0.063 0.000 2.413 63 C HA -0.147 4.006 4.460 -0.512 0.000 0.277 63 C C 2.645 177.561 174.990 -0.123 0.000 1.265 63 C CA 0.830 59.770 59.018 -0.130 0.000 1.752 63 C CB -1.421 26.217 27.740 -0.171 0.000 1.998 63 C HN 0.553 nan 8.230 nan 0.000 0.489 64 N N 0.932 119.573 118.700 -0.099 0.000 2.142 64 N HA -0.085 4.348 4.740 -0.512 0.000 0.186 64 N C 1.700 177.120 175.510 -0.150 0.000 1.023 64 N CA 1.067 54.056 53.050 -0.102 0.000 0.852 64 N CB -0.374 38.068 38.487 -0.076 0.000 0.998 64 N HN 0.586 nan 8.380 nan 0.000 0.424 65 K N 0.465 120.728 120.400 -0.228 0.000 2.283 65 K HA 0.065 4.078 4.320 -0.512 0.000 0.202 65 K C 1.659 178.106 176.600 -0.255 0.000 1.048 65 K CA 0.533 56.566 56.287 -0.423 0.000 0.948 65 K CB 0.105 31.998 32.500 -1.011 0.000 0.742 65 K HN 0.164 nan 8.250 nan 0.000 0.458 66 L N -1.020 120.123 121.223 -0.134 0.000 2.513 66 L HA 0.132 4.164 4.340 -0.512 0.000 0.222 66 L C 1.026 177.854 176.870 -0.069 0.000 1.096 66 L CA 0.309 55.074 54.840 -0.125 0.000 0.857 66 L CB 0.326 42.139 42.059 -0.409 0.000 1.026 66 L HN 0.360 nan 8.230 nan 0.000 0.469 67 G N 1.344 110.097 108.800 -0.078 0.000 2.137 67 G HA2 -0.267 3.385 3.960 -0.512 0.000 0.237 67 G HA3 -0.267 3.385 3.960 -0.512 0.000 0.237 67 G C 0.127 175.008 174.900 -0.032 0.000 1.002 67 G CA -0.255 44.821 45.100 -0.040 0.000 0.702 67 G HN 0.263 nan 8.290 nan 0.000 0.515 68 I N 2.697 123.221 120.570 -0.076 0.000 2.396 68 I HA 0.302 4.164 4.170 -0.512 0.000 0.289 68 I C -1.114 174.921 176.117 -0.136 0.000 1.056 68 I CA -1.840 59.416 61.300 -0.074 0.000 1.365 68 I CB 1.129 39.064 38.000 -0.110 0.000 1.407 68 I HN 0.038 nan 8.210 nan 0.000 0.509 69 P HA 0.342 nan 4.420 nan 0.000 0.286 69 P C -0.853 176.360 177.300 -0.144 0.000 1.292 69 P CA -0.611 62.428 63.100 -0.101 0.000 0.842 69 P CB 0.993 32.700 31.700 0.012 0.000 1.207 70 F N 0.290 120.266 119.950 0.044 0.000 2.459 70 F HA 0.101 4.311 4.527 -0.529 0.000 0.346 70 F C 2.311 178.158 175.800 0.079 0.000 1.128 70 F CA -0.346 57.692 58.000 0.063 0.000 1.268 70 F CB 0.392 39.425 39.000 0.056 0.000 1.161 70 F HN 0.230 nan 8.300 nan 0.000 0.583 71 M N 3.111 122.876 119.600 0.275 0.000 2.117 71 M HA -0.129 4.043 4.480 -0.512 0.000 0.262 71 M C 1.935 178.350 176.300 0.191 0.000 1.065 71 M CA 1.908 57.321 55.300 0.187 0.000 1.114 71 M CB -0.700 31.992 32.600 0.153 0.000 1.361 71 M HN 0.495 nan 8.290 nan 0.000 0.408 72 V N -2.008 118.038 119.914 0.220 0.000 2.392 72 V HA -0.243 3.569 4.120 -0.512 0.000 0.249 72 V C 1.811 178.036 176.094 0.219 0.000 1.059 72 V CA 2.314 64.730 62.300 0.192 0.000 1.051 72 V CB -1.586 30.320 31.823 0.140 0.000 0.658 72 V HN 0.342 nan 8.190 nan 0.000 0.455 73 D N 0.550 121.086 120.400 0.227 0.000 2.144 73 D HA -0.025 4.308 4.640 -0.512 0.000 0.200 73 D C 2.158 178.580 176.300 0.204 0.000 0.978 73 D CA 1.717 55.841 54.000 0.207 0.000 0.833 73 D CB -0.186 40.737 40.800 0.205 0.000 0.961 73 D HN 0.521 nan 8.370 nan 0.000 0.470 74 I N 0.579 121.260 120.570 0.184 0.000 2.179 74 I HA -0.233 3.630 4.170 -0.512 0.000 0.242 74 I C 2.370 178.617 176.117 0.218 0.000 1.088 74 I CA 0.748 62.157 61.300 0.183 0.000 1.357 74 I CB -0.154 37.924 38.000 0.130 0.000 1.051 74 I HN -0.024 nan 8.210 nan 0.000 0.409 75 L N 0.275 121.605 121.223 0.179 0.000 2.056 75 L HA -0.215 3.817 4.340 -0.512 0.000 0.207 75 L C 2.607 179.583 176.870 0.178 0.000 1.078 75 L CA 1.433 56.371 54.840 0.163 0.000 0.749 75 L CB -0.693 41.448 42.059 0.137 0.000 0.901 75 L HN 0.314 nan 8.230 nan 0.000 0.433 76 E N 0.420 120.735 120.200 0.192 0.000 2.058 76 E HA -0.299 3.744 4.350 -0.512 0.000 0.194 76 E C 2.170 178.857 176.600 0.146 0.000 0.997 76 E CA 1.660 58.147 56.400 0.145 0.000 0.801 76 E CB -0.185 29.601 29.700 0.144 0.000 0.746 76 E HN 0.359 nan 8.360 nan 0.000 0.450 77 F N 0.916 120.908 119.950 0.069 0.000 2.146 77 F HA -0.041 4.179 4.527 -0.511 0.000 0.298 77 F C 2.041 177.888 175.800 0.078 0.000 1.096 77 F CA 1.556 59.592 58.000 0.060 0.000 1.275 77 F CB -0.415 38.623 39.000 0.063 0.000 1.008 77 F HN 0.100 nan 8.300 nan 0.000 0.480 78 A N -0.454 122.473 122.820 0.179 0.000 2.168 78 A HA -0.088 3.925 4.320 -0.512 0.000 0.215 78 A C 2.200 179.861 177.584 0.128 0.000 1.152 78 A CA 1.262 53.398 52.037 0.165 0.000 0.716 78 A CB -1.282 17.911 19.000 0.321 0.000 0.794 78 A HN 0.490 nan 8.150 nan 0.000 0.465 79 S N -0.419 115.320 115.700 0.064 0.000 2.507 79 S HA -0.192 3.970 4.470 -0.512 0.000 0.235 79 S C 1.624 176.187 174.600 -0.062 0.000 0.988 79 S CA 1.130 59.358 58.200 0.046 0.000 0.944 79 S CB -0.458 62.759 63.200 0.029 0.000 0.762 79 S HN 0.705 nan 8.310 nan 0.000 0.526 80 Q N 0.693 120.388 119.800 -0.175 0.000 2.224 80 Q HA 0.011 4.044 4.340 -0.512 0.000 0.203 80 Q C 2.141 177.993 176.000 -0.246 0.000 0.970 80 Q CA 1.254 56.917 55.803 -0.233 0.000 0.865 80 Q CB -0.099 28.418 28.738 -0.369 0.000 0.922 80 Q HN 0.734 nan 8.270 nan 0.000 0.445 81 K N -0.327 119.886 120.400 -0.311 0.000 2.329 81 K HA 0.075 4.087 4.320 -0.512 0.000 0.198 81 K C -0.396 175.807 176.600 -0.661 0.000 1.085 81 K CA 0.084 56.045 56.287 -0.543 0.000 0.961 81 K CB 0.606 32.626 32.500 -0.800 0.000 0.971 81 K HN -0.063 nan 8.250 nan 0.000 0.502 82 F N 2.142 122.064 119.950 -0.047 0.000 2.311 82 F HA 0.365 4.585 4.527 -0.513 0.000 0.371 82 F C 0.652 176.438 175.800 -0.025 0.000 1.083 82 F CA -0.872 57.112 58.000 -0.026 0.000 1.113 82 F CB 1.584 40.577 39.000 -0.012 0.000 1.349 82 F HN -0.164 nan 8.300 nan 0.000 0.470 83 K N 0.889 121.335 120.400 0.077 0.000 2.103 83 K HA -0.150 3.863 4.320 -0.512 0.000 0.207 83 K C 2.085 178.725 176.600 0.066 0.000 1.048 83 K CA 1.170 57.483 56.287 0.044 0.000 0.930 83 K CB -0.143 32.364 32.500 0.012 0.000 0.716 83 K HN 0.520 nan 8.250 nan 0.000 0.444 84 V N 1.577 121.545 119.914 0.090 0.000 2.453 84 V HA -0.243 3.570 4.120 -0.512 0.000 0.252 84 V C 1.786 177.924 176.094 0.073 0.000 1.068 84 V CA 1.546 63.888 62.300 0.071 0.000 1.070 84 V CB -0.244 31.617 31.823 0.065 0.000 0.664 84 V HN 0.175 nan 8.190 nan 0.000 0.461 85 L N -0.103 121.179 121.223 0.098 0.000 2.042 85 L HA -0.152 3.880 4.340 -0.512 0.000 0.210 85 L C 2.542 179.470 176.870 0.097 0.000 1.076 85 L CA 2.279 57.176 54.840 0.095 0.000 0.749 85 L CB -1.220 40.911 42.059 0.121 0.000 0.893 85 L HN 0.302 nan 8.230 nan 0.000 0.432 86 R N 0.202 120.745 120.500 0.072 0.000 2.103 86 R HA -0.198 3.835 4.340 -0.512 0.000 0.242 86 R C 1.866 178.205 176.300 0.066 0.000 1.142 86 R CA 1.777 57.903 56.100 0.042 0.000 0.960 86 R CB -0.102 30.202 30.300 0.007 0.000 0.858 86 R HN 0.526 nan 8.270 nan 0.000 0.439 87 E N -0.205 120.032 120.200 0.062 0.000 2.511 87 E HA -0.078 3.965 4.350 -0.512 0.000 0.196 87 E C 0.946 177.594 176.600 0.079 0.000 1.066 87 E CA 0.308 56.746 56.400 0.063 0.000 0.871 87 E CB 0.231 29.956 29.700 0.043 0.000 0.863 87 E HN 0.386 nan 8.360 nan 0.000 0.520 88 L N 0.599 121.881 121.223 0.098 0.000 2.769 88 L HA 0.178 4.211 4.340 -0.512 0.000 0.240 88 L C 0.065 177.007 176.870 0.120 0.000 1.163 88 L CA -0.630 54.261 54.840 0.086 0.000 0.962 88 L CB 0.107 42.203 42.059 0.062 0.000 1.258 88 L HN 0.145 nan 8.230 nan 0.000 0.513 89 Y N 3.085 123.394 120.300 0.014 0.000 2.620 89 Y HA 0.050 4.293 4.550 -0.513 0.000 0.330 89 Y C -1.641 174.262 175.900 0.004 0.000 1.186 89 Y CA -2.089 56.018 58.100 0.011 0.000 1.467 89 Y CB 0.502 38.967 38.460 0.008 0.000 1.262 89 Y HN -0.014 nan 8.280 nan 0.000 0.550 90 P HA 0.062 nan 4.420 nan 0.000 0.228 90 P C 0.029 177.020 177.300 -0.515 0.000 1.748 90 P CA 0.298 63.149 63.100 -0.415 0.000 0.909 90 P CB -0.225 31.272 31.700 -0.338 0.000 1.882 91 N N 1.613 120.091 118.700 -0.370 0.000 2.521 91 N HA -0.105 4.328 4.740 -0.512 0.000 0.188 91 N C 0.211 175.663 175.510 -0.096 0.000 1.146 91 N CA 0.597 53.558 53.050 -0.149 0.000 0.893 91 N CB -0.082 38.502 38.487 0.162 0.000 0.975 91 N HN 0.081 nan 8.380 nan 0.000 0.451 92 D N -0.694 119.639 120.400 -0.113 0.000 2.788 92 D HA 0.047 4.380 4.640 -0.512 0.000 0.289 92 D C 0.162 176.394 176.300 -0.114 0.000 1.340 92 D CA -0.526 53.423 54.000 -0.084 0.000 0.831 92 D CB -1.061 39.713 40.800 -0.042 0.000 1.103 92 D HN 0.302 nan 8.370 nan 0.000 0.476 93 I N 1.201 121.663 120.570 -0.181 0.000 2.671 93 I HA 0.057 3.920 4.170 -0.512 0.000 0.285 93 I C -1.344 174.624 176.117 -0.249 0.000 1.148 93 I CA -1.367 59.778 61.300 -0.258 0.000 1.386 93 I CB 1.202 38.973 38.000 -0.381 0.000 1.406 93 I HN -0.201 nan 8.210 nan 0.000 0.540 94 P HA -0.182 nan 4.420 nan 0.000 0.218 94 P C 0.354 177.642 177.300 -0.021 0.000 1.148 94 P CA 1.641 64.708 63.100 -0.055 0.000 0.822 94 P CB -0.033 31.693 31.700 0.042 0.000 0.784 95 Y N -4.175 116.097 120.300 -0.046 0.000 2.444 95 Y HA 0.516 4.754 4.550 -0.519 0.000 0.249 95 Y C 0.193 176.053 175.900 -0.066 0.000 1.134 95 Y CA -0.554 57.514 58.100 -0.054 0.000 1.261 95 Y CB 0.270 38.696 38.460 -0.057 0.000 1.143 95 Y HN -0.230 nan 8.280 nan 0.000 0.523 96 D N -0.316 119.860 120.400 -0.374 0.000 2.692 96 D HA 0.130 4.463 4.640 -0.512 0.000 0.290 96 D C -0.040 176.106 176.300 -0.256 0.000 1.281 96 D CA -0.298 53.564 54.000 -0.230 0.000 0.804 96 D CB 1.806 42.508 40.800 -0.164 0.000 1.331 96 D HN -0.025 nan 8.370 nan 0.000 0.432 97 E N 0.177 120.271 120.200 -0.176 0.000 2.106 97 E HA 0.033 4.076 4.350 -0.512 0.000 0.192 97 E C -0.030 176.447 176.600 -0.205 0.000 0.984 97 E CA 1.342 57.644 56.400 -0.163 0.000 0.806 97 E CB 0.300 29.928 29.700 -0.120 0.000 0.750 97 E HN 0.155 nan 8.360 nan 0.000 0.458 98 K N -0.918 119.346 120.400 -0.226 0.000 2.533 98 K HA 0.384 4.397 4.320 -0.512 0.000 0.272 98 K C -0.884 175.582 176.600 -0.222 0.000 0.985 98 K CA -0.645 55.494 56.287 -0.247 0.000 0.876 98 K CB 2.239 34.568 32.500 -0.286 0.000 1.452 98 K HN -0.097 nan 8.250 nan 0.000 0.439 99 S N -0.037 115.558 115.700 -0.175 0.000 2.617 99 S HA 0.104 4.267 4.470 -0.512 0.000 0.269 99 S C 0.863 175.460 174.600 -0.005 0.000 1.292 99 S CA -0.169 57.980 58.200 -0.086 0.000 1.010 99 S CB 0.712 63.929 63.200 0.028 0.000 0.944 99 S HN 0.649 nan 8.310 nan 0.000 0.536 100 S N 2.722 118.416 115.700 -0.010 0.000 2.556 100 S HA 0.285 4.447 4.470 -0.512 0.000 0.216 100 S C 0.184 174.899 174.600 0.193 0.000 0.970 100 S CA -0.427 57.858 58.200 0.141 0.000 0.912 100 S CB -0.437 62.777 63.200 0.023 0.000 0.790 100 S HN 0.536 nan 8.310 nan 0.000 0.504 101 F N 2.950 123.006 119.950 0.176 0.000 2.629 101 F HA 0.418 4.641 4.527 -0.506 0.000 0.377 101 F C 1.215 177.094 175.800 0.130 0.000 1.101 101 F CA -0.212 57.862 58.000 0.124 0.000 1.301 101 F CB 0.461 39.516 39.000 0.091 0.000 1.062 101 F HN 0.197 nan 8.300 nan 0.000 0.583 102 S N 3.070 118.957 115.700 0.311 0.000 3.137 102 S HA 0.720 4.882 4.470 -0.512 0.000 0.292 102 S C -0.219 174.441 174.600 0.101 0.000 1.041 102 S CA -0.789 57.490 58.200 0.130 0.000 0.956 102 S CB 0.312 63.513 63.200 0.002 0.000 1.360 102 S HN 0.434 nan 8.310 nan 0.000 0.690 103 I N 1.175 121.780 120.570 0.059 0.000 3.079 103 I HA 0.578 4.440 4.170 -0.512 0.000 0.295 103 I C 0.145 176.289 176.117 0.045 0.000 1.094 103 I CA -0.548 60.780 61.300 0.046 0.000 1.295 103 I CB 0.949 38.982 38.000 0.054 0.000 1.443 103 I HN 0.611 nan 8.210 nan 0.000 0.607 104 T N 2.383 116.953 114.554 0.027 0.000 2.918 104 T HA 0.788 4.831 4.350 -0.512 0.000 0.286 104 T C -0.350 174.376 174.700 0.042 0.000 1.026 104 T CA -0.717 61.401 62.100 0.030 0.000 1.031 104 T CB 1.793 70.661 68.868 0.001 0.000 1.046 104 T HN 0.790 nan 8.240 nan 0.000 0.479 105 I N -1.125 119.486 120.570 0.067 0.000 3.102 105 I HA 0.753 4.616 4.170 -0.512 0.000 0.310 105 I C -1.641 174.565 176.117 0.149 0.000 1.246 105 I CA -1.270 60.089 61.300 0.098 0.000 0.979 105 I CB 2.587 40.659 38.000 0.119 0.000 1.267 105 I HN 0.465 nan 8.210 nan 0.000 0.451 106 N N 0.604 119.413 118.700 0.182 0.000 2.242 106 N HA 0.366 4.799 4.740 -0.512 0.000 0.292 106 N C -1.604 174.044 175.510 0.230 0.000 1.125 106 N CA -0.621 52.549 53.050 0.200 0.000 0.783 106 N CB 1.895 40.445 38.487 0.105 0.000 1.558 106 N HN 0.806 nan 8.380 nan 0.000 0.472 107 H N 0.513 119.661 119.070 0.129 0.000 2.652 107 H HA 0.199 4.447 4.556 -0.514 0.000 0.349 107 H C 1.124 176.396 175.328 -0.094 0.000 1.099 107 H CA 0.288 56.199 56.048 -0.228 0.000 1.417 107 H CB 0.954 30.622 29.762 -0.156 0.000 1.457 107 H HN 0.403 nan 8.280 nan 0.000 0.568 108 R N 2.625 122.893 120.500 -0.386 0.000 2.241 108 R HA -0.097 3.936 4.340 -0.512 0.000 0.224 108 R C 1.195 177.547 176.300 0.087 0.000 1.101 108 R CA 1.228 57.256 56.100 -0.121 0.000 0.995 108 R CB 0.114 30.286 30.300 -0.213 0.000 0.870 108 R HN 0.614 nan 8.270 nan 0.000 0.463 109 K N 0.293 120.913 120.400 0.367 0.000 2.444 109 K HA 0.005 4.017 4.320 -0.512 0.000 0.193 109 K C 0.650 177.287 176.600 0.062 0.000 1.024 109 K CA 0.470 56.892 56.287 0.225 0.000 1.077 109 K CB 0.461 33.119 32.500 0.263 0.000 0.833 109 K HN 0.217 nan 8.250 nan 0.000 0.517 110 T N -2.128 112.507 114.554 0.135 0.000 2.816 110 T HA 0.136 4.178 4.350 -0.512 0.000 0.282 110 T C 0.572 175.361 174.700 0.148 0.000 0.993 110 T CA -0.794 61.353 62.100 0.078 0.000 0.994 110 T CB 0.784 69.737 68.868 0.141 0.000 1.025 110 T HN -0.044 nan 8.240 nan 0.000 0.529 111 F N 1.023 120.953 119.950 -0.033 0.000 2.324 111 F HA 0.155 4.375 4.527 -0.513 0.000 0.260 111 F C 2.615 178.411 175.800 -0.007 0.000 1.073 111 F CA 1.526 59.511 58.000 -0.025 0.000 1.073 111 F CB -0.842 38.136 39.000 -0.037 0.000 1.114 111 F HN 0.740 nan 8.300 nan 0.000 0.588 112 T N -2.216 112.130 114.554 -0.346 0.000 3.054 112 T HA 0.314 4.356 4.350 -0.512 0.000 0.259 112 T C 1.755 176.370 174.700 -0.142 0.000 1.092 112 T CA 0.844 62.695 62.100 -0.415 0.000 1.121 112 T CB -0.258 68.358 68.868 -0.420 0.000 0.912 112 T HN 0.933 nan 8.240 nan 0.000 0.489 113 G N 1.056 109.838 108.800 -0.030 0.000 2.253 113 G HA2 -0.280 3.373 3.960 -0.512 0.000 0.251 113 G HA3 -0.280 3.373 3.960 -0.512 0.000 0.251 113 G C 0.638 175.560 174.900 0.038 0.000 0.998 113 G CA 0.349 45.469 45.100 0.033 0.000 0.621 113 G HN 0.570 nan 8.290 nan 0.000 0.524 114 I N 2.613 123.186 120.570 0.005 0.000 3.427 114 I HA 0.259 4.121 4.170 -0.512 0.000 0.288 114 I C 1.952 178.087 176.117 0.029 0.000 1.249 114 I CA 1.560 62.869 61.300 0.014 0.000 1.421 114 I CB -0.306 37.688 38.000 -0.011 0.000 1.086 114 I HN 0.472 nan 8.210 nan 0.000 0.448 115 T N -1.772 112.804 114.554 0.036 0.000 2.802 115 T HA 0.002 4.045 4.350 -0.512 0.000 0.305 115 T C 1.054 175.786 174.700 0.053 0.000 1.053 115 T CA -0.130 61.995 62.100 0.042 0.000 1.058 115 T CB 0.449 69.346 68.868 0.049 0.000 0.988 115 T HN 0.164 nan 8.240 nan 0.000 0.539 116 D N 1.000 121.428 120.400 0.047 0.000 2.117 116 D HA -0.115 4.217 4.640 -0.512 0.000 0.197 116 D C 1.986 178.327 176.300 0.069 0.000 0.987 116 D CA 1.112 55.145 54.000 0.055 0.000 0.829 116 D CB -0.363 40.462 40.800 0.042 0.000 0.961 116 D HN 0.509 nan 8.370 nan 0.000 0.460 117 N N 1.110 119.844 118.700 0.056 0.000 2.084 117 N HA -0.128 4.305 4.740 -0.512 0.000 0.190 117 N C 1.338 176.907 175.510 0.098 0.000 1.030 117 N CA 0.991 54.077 53.050 0.060 0.000 0.849 117 N CB -0.356 38.142 38.487 0.018 0.000 1.012 117 N HN 0.194 nan 8.380 nan 0.000 0.423 118 D N 0.617 121.068 120.400 0.085 0.000 2.097 118 D HA -0.063 4.269 4.640 -0.512 0.000 0.195 118 D C 2.062 178.474 176.300 0.187 0.000 0.989 118 D CA 0.811 54.887 54.000 0.127 0.000 0.827 118 D CB -0.173 40.685 40.800 0.096 0.000 0.966 118 D HN 0.245 nan 8.370 nan 0.000 0.456 119 R N 0.496 121.079 120.500 0.139 0.000 2.096 119 R HA -0.021 4.012 4.340 -0.512 0.000 0.235 119 R C 2.195 178.588 176.300 0.156 0.000 1.127 119 R CA 1.150 57.334 56.100 0.140 0.000 0.968 119 R CB -0.209 30.151 30.300 0.100 0.000 0.861 119 R HN 0.103 nan 8.270 nan 0.000 0.440 120 A N 0.510 123.423 122.820 0.155 0.000 1.929 120 A HA -0.157 3.856 4.320 -0.512 0.000 0.216 120 A C 1.893 179.580 177.584 0.172 0.000 1.176 120 A CA 0.807 52.935 52.037 0.151 0.000 0.628 120 A CB -0.502 18.581 19.000 0.138 0.000 0.816 120 A HN 0.328 nan 8.150 nan 0.000 0.444 121 F N 1.293 121.270 119.950 0.046 0.000 2.102 121 F HA -0.141 4.080 4.527 -0.509 0.000 0.298 121 F C 2.503 178.332 175.800 0.050 0.000 1.105 121 F CA 2.279 60.283 58.000 0.007 0.000 1.239 121 F CB -0.661 38.315 39.000 -0.040 0.000 0.991 121 F HN 0.198 nan 8.300 nan 0.000 0.474 122 T N 1.449 116.148 114.554 0.241 0.000 2.652 122 T HA -0.210 3.832 4.350 -0.512 0.000 0.267 122 T C 2.116 176.980 174.700 0.274 0.000 1.039 122 T CA 2.197 64.485 62.100 0.314 0.000 1.153 122 T CB -0.515 68.563 68.868 0.350 0.000 0.863 122 T HN 0.257 nan 8.240 nan 0.000 0.428 123 I N 0.613 121.279 120.570 0.159 0.000 2.252 123 I HA -0.147 3.715 4.170 -0.512 0.000 0.245 123 I C 2.600 178.741 176.117 0.040 0.000 1.102 123 I CA 1.277 62.631 61.300 0.091 0.000 1.385 123 I CB -0.295 37.749 38.000 0.073 0.000 1.064 123 I HN 0.177 nan 8.210 nan 0.000 0.414 124 K N 1.066 121.472 120.400 0.010 0.000 2.057 124 K HA -0.170 3.843 4.320 -0.512 0.000 0.206 124 K C 2.154 178.707 176.600 -0.079 0.000 1.050 124 K CA 1.174 57.437 56.287 -0.040 0.000 0.935 124 K CB 0.142 32.620 32.500 -0.038 0.000 0.715 124 K HN 0.033 nan 8.250 nan 0.000 0.439 125 K N 0.805 121.122 120.400 -0.139 0.000 2.148 125 K HA -0.138 3.875 4.320 -0.512 0.000 0.204 125 K C 2.088 178.810 176.600 0.203 0.000 1.050 125 K CA 0.727 56.956 56.287 -0.096 0.000 0.942 125 K CB -0.358 31.922 32.500 -0.365 0.000 0.724 125 K HN 0.183 nan 8.250 nan 0.000 0.446 126 L N 1.196 122.581 121.223 0.271 0.000 2.017 126 L HA -0.079 3.954 4.340 -0.512 0.000 0.208 126 L C 2.199 179.032 176.870 -0.063 0.000 1.073 126 L CA 1.978 56.847 54.840 0.049 0.000 0.745 126 L CB -0.847 41.110 42.059 -0.169 0.000 0.894 126 L HN 0.127 nan 8.230 nan 0.000 0.432 127 A N -0.820 121.960 122.820 -0.068 0.000 1.940 127 A HA -0.225 3.788 4.320 -0.512 0.000 0.219 127 A C 2.146 179.659 177.584 -0.120 0.000 1.176 127 A CA 1.892 53.861 52.037 -0.112 0.000 0.631 127 A CB -0.613 18.315 19.000 -0.121 0.000 0.814 127 A HN 0.653 nan 8.150 nan 0.000 0.446 128 E N -0.545 119.602 120.200 -0.088 0.000 2.072 128 E HA -0.118 3.925 4.350 -0.512 0.000 0.190 128 E C 2.049 178.592 176.600 -0.095 0.000 0.982 128 E CA 0.993 57.342 56.400 -0.086 0.000 0.803 128 E CB -0.290 29.369 29.700 -0.068 0.000 0.755 128 E HN 0.652 nan 8.360 nan 0.000 0.453 129 L N 1.021 122.204 121.223 -0.067 0.000 2.042 129 L HA -0.199 3.834 4.340 -0.512 0.000 0.210 129 L C 2.307 178.998 176.870 -0.299 0.000 1.076 129 L CA 1.127 55.906 54.840 -0.100 0.000 0.749 129 L CB -0.105 41.975 42.059 0.036 0.000 0.893 129 L HN -0.016 nan 8.230 nan 0.000 0.432 130 V N 0.134 119.841 119.914 -0.346 0.000 2.307 130 V HA -0.306 3.506 4.120 -0.512 0.000 0.245 130 V C 2.594 178.491 176.094 -0.329 0.000 1.045 130 V CA 2.184 64.176 62.300 -0.514 0.000 1.024 130 V CB -0.647 30.981 31.823 -0.324 0.000 0.651 130 V HN 0.485 nan 8.190 nan 0.000 0.449 131 K N 0.061 120.343 120.400 -0.196 0.000 2.160 131 K HA -0.230 3.783 4.320 -0.512 0.000 0.206 131 K C 1.787 178.325 176.600 -0.103 0.000 1.047 131 K CA 1.857 58.070 56.287 -0.124 0.000 0.930 131 K CB -0.075 32.360 32.500 -0.108 0.000 0.720 131 K HN 0.563 nan 8.250 nan 0.000 0.450 132 E N -1.033 119.090 120.200 -0.128 0.000 2.489 132 E HA 0.054 4.096 4.350 -0.512 0.000 0.193 132 E C 0.532 177.074 176.600 -0.096 0.000 1.057 132 E CA 0.289 56.637 56.400 -0.087 0.000 0.866 132 E CB 0.431 30.089 29.700 -0.069 0.000 0.916 132 E HN 0.538 nan 8.360 nan 0.000 0.500 133 G N 2.462 111.148 108.800 -0.190 0.000 2.258 133 G HA2 -0.372 3.281 3.960 -0.512 0.000 0.274 133 G HA3 -0.372 3.281 3.960 -0.512 0.000 0.274 133 G C 0.397 175.225 174.900 -0.120 0.000 1.021 133 G CA 0.203 45.226 45.100 -0.128 0.000 0.798 133 G HN 0.268 nan 8.290 nan 0.000 0.507 134 R N -0.390 119.957 120.500 -0.255 0.000 4.263 134 R HA 0.331 4.364 4.340 -0.512 0.000 0.248 134 R C 1.239 177.491 176.300 -0.080 0.000 1.796 134 R CA -0.416 55.632 56.100 -0.087 0.000 1.518 134 R CB -0.407 29.866 30.300 -0.045 0.000 1.342 134 R HN 0.402 nan 8.270 nan 0.000 0.706 135 F N 0.606 120.567 119.950 0.019 0.000 2.192 135 F HA -0.216 3.997 4.527 -0.524 0.000 0.301 135 F C 1.601 177.447 175.800 0.075 0.000 1.079 135 F CA 1.305 59.313 58.000 0.013 0.000 1.303 135 F CB -0.388 38.590 39.000 -0.036 0.000 1.024 135 F HN 0.292 nan 8.300 nan 0.000 0.494 136 N N -0.184 118.661 118.700 0.242 0.000 2.609 136 N HA -0.127 4.306 4.740 -0.512 0.000 0.190 136 N C 0.431 176.035 175.510 0.156 0.000 1.157 136 N CA 0.543 53.697 53.050 0.174 0.000 0.918 136 N CB -0.131 38.431 38.487 0.124 0.000 0.978 136 N HN 0.262 nan 8.380 nan 0.000 0.448 137 D N -0.442 120.058 120.400 0.167 0.000 2.369 137 D HA 0.008 4.341 4.640 -0.512 0.000 0.211 137 D C 1.178 177.624 176.300 0.243 0.000 1.077 137 D CA -0.198 53.893 54.000 0.152 0.000 0.842 137 D CB 0.013 40.880 40.800 0.112 0.000 0.947 137 D HN 0.087 nan 8.370 nan 0.000 0.509 138 F N 2.299 122.318 119.950 0.115 0.000 2.027 138 F HA -0.171 4.055 4.527 -0.501 0.000 0.297 138 F C 2.297 178.213 175.800 0.194 0.000 1.129 138 F CA 2.114 60.214 58.000 0.167 0.000 1.195 138 F CB -0.767 38.283 39.000 0.083 0.000 0.960 138 F HN 0.050 nan 8.300 nan 0.000 0.485 139 G N -0.573 108.256 108.800 0.050 0.000 2.448 139 G HA2 -0.313 3.339 3.960 -0.512 0.000 0.219 139 G HA3 -0.313 3.339 3.960 -0.512 0.000 0.219 139 G C 1.732 176.585 174.900 -0.079 0.000 1.127 139 G CA 0.829 45.867 45.100 -0.103 0.000 0.766 139 G HN 0.451 nan 8.290 nan 0.000 0.552 140 K N 0.338 120.728 120.400 -0.017 0.000 2.217 140 K HA 0.002 4.015 4.320 -0.512 0.000 0.202 140 K C 1.984 178.501 176.600 -0.139 0.000 1.051 140 K CA 1.197 57.457 56.287 -0.045 0.000 0.952 140 K CB -0.034 32.468 32.500 0.003 0.000 0.736 140 K HN 0.369 nan 8.250 nan 0.000 0.453 141 E N -1.142 118.941 120.200 -0.195 0.000 2.447 141 E HA 0.105 4.147 4.350 -0.512 0.000 0.204 141 E C -0.504 175.409 176.600 -1.145 0.000 0.977 141 E CA -0.083 55.943 56.400 -0.624 0.000 0.950 141 E CB 0.491 29.879 29.700 -0.520 0.000 0.975 141 E HN 0.048 nan 8.360 nan 0.000 0.496 142 F N 0.776 120.463 119.950 -0.439 0.000 2.593 142 F HA 0.465 4.690 4.527 -0.503 0.000 0.320 142 F C 0.140 175.732 175.800 -0.347 0.000 1.060 142 F CA -1.143 56.614 58.000 -0.404 0.000 0.940 142 F CB 1.405 40.136 39.000 -0.450 0.000 1.268 142 F HN -0.253 nan 8.300 nan 0.000 0.475 143 R N -0.245 120.224 120.500 -0.051 0.000 2.808 143 R HA 0.867 4.900 4.340 -0.512 0.000 0.272 143 R C -1.551 174.729 176.300 -0.032 0.000 0.995 143 R CA -0.960 55.098 56.100 -0.070 0.000 0.917 143 R CB 2.043 32.309 30.300 -0.057 0.000 1.217 143 R HN 0.561 nan 8.270 nan 0.000 0.471 144 S N 1.087 116.764 115.700 -0.038 0.000 2.541 144 S HA 0.564 4.726 4.470 -0.512 0.000 0.280 144 S C -2.266 172.324 174.600 -0.016 0.000 1.112 144 S CA -1.214 56.976 58.200 -0.017 0.000 0.925 144 S CB 1.319 64.509 63.200 -0.015 0.000 1.067 144 S HN 0.691 nan 8.310 nan 0.000 0.479 145 P HA 0.653 nan 4.420 nan 0.000 0.274 145 P C -0.021 177.277 177.300 -0.004 0.000 1.256 145 P CA -0.281 62.811 63.100 -0.013 0.000 0.795 145 P CB 0.603 32.286 31.700 -0.027 0.000 1.038 146 G N -1.354 107.449 108.800 0.005 0.000 2.606 146 G HA2 0.333 3.985 3.960 -0.512 0.000 0.300 146 G HA3 0.333 3.985 3.960 -0.512 0.000 0.300 146 G C 0.085 174.996 174.900 0.018 0.000 1.360 146 G CA -0.320 44.792 45.100 0.021 0.000 0.783 146 G HN 0.334 nan 8.290 nan 0.000 0.484 147 S N -1.260 114.460 115.700 0.032 0.000 2.528 147 S HA 0.157 4.320 4.470 -0.512 0.000 0.219 147 S C 0.702 175.329 174.600 0.046 0.000 0.985 147 S CA 0.122 58.339 58.200 0.028 0.000 0.914 147 S CB 0.203 63.418 63.200 0.025 0.000 0.776 147 S HN 0.369 nan 8.310 nan 0.000 0.526 148 V N 3.039 122.994 119.914 0.069 0.000 2.364 148 V HA 0.266 4.078 4.120 -0.512 0.000 0.272 148 V C 0.160 176.295 176.094 0.069 0.000 1.036 148 V CA -0.331 62.016 62.300 0.078 0.000 0.880 148 V CB 1.098 32.985 31.823 0.107 0.000 0.991 148 V HN 0.136 nan 8.190 nan 0.000 0.460 149 T N 7.299 121.896 114.554 0.072 0.000 2.817 149 T HA 0.527 4.570 4.350 -0.512 0.000 0.293 149 T C -0.052 174.711 174.700 0.106 0.000 0.964 149 T CA -0.081 62.073 62.100 0.090 0.000 1.085 149 T CB 0.433 69.378 68.868 0.128 0.000 0.921 149 T HN 0.329 nan 8.240 nan 0.000 0.502 150 L N 3.783 125.066 121.223 0.100 0.000 2.344 150 L HA 0.653 4.685 4.340 -0.512 0.000 0.272 150 L C -0.424 176.507 176.870 0.101 0.000 1.035 150 L CA -0.997 53.884 54.840 0.069 0.000 0.807 150 L CB 1.095 43.171 42.059 0.028 0.000 1.237 150 L HN 0.360 nan 8.230 nan 0.000 0.442 151 L N 1.973 123.223 121.223 0.045 0.000 2.381 151 L HA 0.579 4.611 4.340 -0.512 0.000 0.268 151 L C -0.455 176.390 176.870 -0.041 0.000 0.997 151 L CA -0.629 54.233 54.840 0.036 0.000 0.818 151 L CB 2.345 44.411 42.059 0.012 0.000 1.310 151 L HN 0.543 nan 8.230 nan 0.000 0.416 152 R N 2.156 122.603 120.500 -0.088 0.000 2.265 152 R HA 0.713 4.746 4.340 -0.512 0.000 0.328 152 R C -0.465 175.805 176.300 -0.050 0.000 0.969 152 R CA -0.337 55.625 56.100 -0.229 0.000 0.832 152 R CB 1.519 31.366 30.300 -0.755 0.000 1.139 152 R HN 0.773 nan 8.270 nan 0.000 0.457 153 A N 3.441 126.222 122.820 -0.066 0.000 2.407 153 A HA 0.527 4.539 4.320 -0.512 0.000 0.248 153 A C 0.069 177.658 177.584 0.009 0.000 1.082 153 A CA -0.128 51.885 52.037 -0.040 0.000 0.785 153 A CB 0.582 19.503 19.000 -0.132 0.000 1.020 153 A HN 0.935 nan 8.150 nan 0.000 0.489 154 A N 1.564 124.405 122.820 0.036 0.000 2.425 154 A HA 0.421 4.434 4.320 -0.512 0.000 0.242 154 A C 0.414 177.982 177.584 -0.027 0.000 1.077 154 A CA -0.343 51.731 52.037 0.061 0.000 0.781 154 A CB 0.021 19.027 19.000 0.009 0.000 1.020 154 A HN 0.802 nan 8.150 nan 0.000 0.494 155 E N 0.361 120.569 120.200 0.012 0.000 2.415 155 E HA 0.288 4.330 4.350 -0.512 0.000 0.263 155 E C 1.161 177.748 176.600 -0.020 0.000 0.995 155 E CA 1.462 57.854 56.400 -0.013 0.000 0.915 155 E CB 0.531 30.245 29.700 0.023 0.000 0.951 155 E HN 1.403 nan 8.360 nan 0.000 0.449 156 G N 3.093 111.880 108.800 -0.022 0.000 2.159 156 G HA2 -0.334 3.319 3.960 -0.512 0.000 0.256 156 G HA3 -0.334 3.319 3.960 -0.512 0.000 0.256 156 G C 0.738 175.629 174.900 -0.015 0.000 0.977 156 G CA 0.163 45.276 45.100 0.022 0.000 0.652 156 G HN 0.552 nan 8.290 nan 0.000 0.531 157 L N -2.607 118.546 121.223 -0.116 0.000 6.593 157 L HA -0.396 3.637 4.340 -0.512 0.000 0.053 157 L C 2.617 179.392 176.870 -0.158 0.000 1.816 157 L CA 2.375 57.095 54.840 -0.201 0.000 1.701 157 L CB -1.657 40.184 42.059 -0.364 0.000 2.696 157 L HN 1.045 nan 8.230 nan 0.000 1.037 158 V N -2.434 117.337 119.914 -0.238 0.000 3.284 158 V HA -0.191 3.621 4.120 -0.512 0.000 0.273 158 V C 2.068 178.141 176.094 -0.035 0.000 1.178 158 V CA 2.178 64.398 62.300 -0.134 0.000 1.177 158 V CB -0.962 30.774 31.823 -0.145 0.000 0.793 158 V HN 0.633 nan 8.190 nan 0.000 0.536 159 K N 0.632 121.034 120.400 0.004 0.000 2.155 159 K HA -0.012 4.001 4.320 -0.512 0.000 0.203 159 K C 1.670 178.276 176.600 0.010 0.000 1.052 159 K CA 1.702 58.015 56.287 0.044 0.000 0.948 159 K CB -0.167 32.382 32.500 0.082 0.000 0.728 159 K HN 0.505 nan 8.250 nan 0.000 0.448 160 N N -0.483 118.210 118.700 -0.011 0.000 2.407 160 N HA 0.066 4.498 4.740 -0.512 0.000 0.182 160 N C -0.419 175.070 175.510 -0.035 0.000 1.079 160 N CA 0.137 53.175 53.050 -0.020 0.000 0.882 160 N CB 0.787 39.262 38.487 -0.019 0.000 1.106 160 N HN -0.081 nan 8.380 nan 0.000 0.461 161 R N 0.247 120.719 120.500 -0.046 0.000 2.604 161 R HA 0.282 4.314 4.340 -0.512 0.000 0.281 161 R C -1.382 174.879 176.300 -0.065 0.000 1.020 161 R CA -0.380 55.689 56.100 -0.052 0.000 0.899 161 R CB 0.919 31.189 30.300 -0.050 0.000 1.205 161 R HN -0.120 nan 8.270 nan 0.000 0.450 162 Q N 1.403 121.164 119.800 -0.066 0.000 2.553 162 Q HA 0.325 4.357 4.340 -0.512 0.000 0.395 162 Q C 0.034 175.958 176.000 -0.126 0.000 0.971 162 Q CA -0.254 55.495 55.803 -0.090 0.000 1.090 162 Q CB 1.790 30.481 28.738 -0.078 0.000 1.328 162 Q HN 0.718 nan 8.270 nan 0.000 0.413 163 G N -1.699 107.035 108.800 -0.111 0.000 2.531 163 G HA2 0.193 3.846 3.960 -0.512 0.000 0.313 163 G HA3 0.193 3.846 3.960 -0.512 0.000 0.313 163 G C -0.132 174.670 174.900 -0.164 0.000 1.238 163 G CA -0.512 44.505 45.100 -0.137 0.000 0.994 163 G HN 0.448 nan 8.290 nan 0.000 0.493 164 H N -0.993 118.020 119.070 -0.096 0.000 2.421 164 H HA -0.057 4.188 4.556 -0.518 0.000 0.298 164 H C 2.768 178.052 175.328 -0.075 0.000 1.087 164 H CA 2.035 58.032 56.048 -0.086 0.000 1.330 164 H CB 0.197 29.902 29.762 -0.096 0.000 1.388 164 H HN 0.444 nan 8.280 nan 0.000 0.526 165 T N 0.491 115.068 114.554 0.040 0.000 2.622 165 T HA -0.177 3.865 4.350 -0.512 0.000 0.266 165 T C 1.765 176.443 174.700 -0.035 0.000 1.047 165 T CA 1.791 63.889 62.100 -0.003 0.000 1.159 165 T CB -0.166 68.695 68.868 -0.011 0.000 0.863 165 T HN 0.381 nan 8.240 nan 0.000 0.422 166 E N 0.852 121.014 120.200 -0.064 0.000 2.047 166 E HA 0.022 4.064 4.350 -0.512 0.000 0.191 166 E C 2.269 178.786 176.600 -0.139 0.000 0.987 166 E CA 0.973 57.302 56.400 -0.118 0.000 0.799 166 E CB -0.389 29.231 29.700 -0.132 0.000 0.752 166 E HN 0.451 nan 8.360 nan 0.000 0.449 167 M N 0.415 119.948 119.600 -0.111 0.000 2.082 167 M HA -0.205 3.968 4.480 -0.512 0.000 0.258 167 M C 2.436 178.709 176.300 -0.044 0.000 1.069 167 M CA 2.254 57.499 55.300 -0.091 0.000 1.102 167 M CB -0.890 31.669 32.600 -0.068 0.000 1.336 167 M HN 0.290 nan 8.290 nan 0.000 0.404 168 T N -2.084 112.465 114.554 -0.009 0.000 2.821 168 T HA -0.044 3.998 4.350 -0.512 0.000 0.267 168 T C 1.695 176.397 174.700 0.005 0.000 1.046 168 T CA 1.194 63.302 62.100 0.013 0.000 1.139 168 T CB -0.866 68.016 68.868 0.025 0.000 0.871 168 T HN 0.198 nan 8.240 nan 0.000 0.454 169 V N 2.005 121.910 119.914 -0.015 0.000 2.515 169 V HA -0.010 3.802 4.120 -0.512 0.000 0.250 169 V C 3.216 179.324 176.094 0.023 0.000 1.058 169 V CA 1.374 63.679 62.300 0.009 0.000 1.064 169 V CB -1.350 30.466 31.823 -0.012 0.000 0.675 169 V HN 0.694 nan 8.190 nan 0.000 0.461 170 A N -0.100 122.678 122.820 -0.069 0.000 1.877 170 A HA -0.152 3.860 4.320 -0.512 0.000 0.216 170 A C 2.209 179.852 177.584 0.099 0.000 1.186 170 A CA 1.732 53.696 52.037 -0.123 0.000 0.620 170 A CB -0.490 18.264 19.000 -0.410 0.000 0.822 170 A HN 0.487 nan 8.150 nan 0.000 0.443 171 L N -0.766 120.501 121.223 0.073 0.000 2.017 171 L HA -0.200 3.832 4.340 -0.512 0.000 0.208 171 L C 3.139 180.071 176.870 0.102 0.000 1.073 171 L CA 1.104 56.004 54.840 0.100 0.000 0.745 171 L CB -0.600 41.493 42.059 0.058 0.000 0.894 171 L HN 0.438 nan 8.230 nan 0.000 0.432 172 A N -0.201 122.666 122.820 0.078 0.000 1.908 172 A HA -0.301 3.711 4.320 -0.512 0.000 0.218 172 A C 2.259 179.893 177.584 0.084 0.000 1.181 172 A CA 2.138 54.216 52.037 0.069 0.000 0.627 172 A CB -0.621 18.404 19.000 0.041 0.000 0.818 172 A HN 0.512 nan 8.150 nan 0.000 0.445 173 E N -0.614 119.655 120.200 0.115 0.000 2.038 173 E HA -0.205 3.838 4.350 -0.512 0.000 0.195 173 E C 1.755 178.437 176.600 0.137 0.000 1.000 173 E CA 1.335 57.810 56.400 0.126 0.000 0.803 173 E CB -0.201 29.621 29.700 0.204 0.000 0.750 173 E HN 0.364 nan 8.360 nan 0.000 0.448 174 L N 0.731 122.069 121.223 0.192 0.000 2.189 174 L HA -0.157 3.875 4.340 -0.512 0.000 0.214 174 L C 2.238 179.193 176.870 0.141 0.000 1.097 174 L CA 1.890 56.845 54.840 0.192 0.000 0.764 174 L CB -0.928 41.297 42.059 0.276 0.000 0.900 174 L HN 0.221 nan 8.230 nan 0.000 0.436 175 A N -1.657 121.234 122.820 0.117 0.000 2.251 175 A HA 0.042 4.054 4.320 -0.512 0.000 0.209 175 A C 0.877 178.513 177.584 0.086 0.000 1.187 175 A CA 0.149 52.245 52.037 0.099 0.000 0.823 175 A CB -0.380 18.679 19.000 0.098 0.000 0.846 175 A HN 0.517 nan 8.150 nan 0.000 0.486 176 N N -1.058 117.686 118.700 0.074 0.000 2.747 176 N HA -0.131 4.302 4.740 -0.512 0.000 0.249 176 N C -0.481 175.053 175.510 0.040 0.000 1.107 176 N CA 0.986 54.067 53.050 0.051 0.000 0.707 176 N CB -1.413 37.104 38.487 0.051 0.000 1.054 176 N HN 0.538 nan 8.380 nan 0.000 0.555 177 L N -0.461 120.782 121.223 0.033 0.000 2.331 177 L HA 0.521 4.553 4.340 -0.512 0.000 0.268 177 L C 0.891 177.736 176.870 -0.042 0.000 1.015 177 L CA -1.146 53.690 54.840 -0.007 0.000 0.807 177 L CB 1.109 43.170 42.059 0.003 0.000 1.293 177 L HN -0.248 nan 8.230 nan 0.000 0.451 178 V N 2.475 122.332 119.914 -0.095 0.000 2.493 178 V HA 0.038 3.850 4.120 -0.512 0.000 0.292 178 V C -1.748 174.307 176.094 -0.064 0.000 1.016 178 V CA -0.814 61.431 62.300 -0.090 0.000 1.097 178 V CB 0.240 31.985 31.823 -0.130 0.000 0.947 178 V HN 0.596 nan 8.190 nan 0.000 0.479 179 P HA 0.255 nan 4.420 nan 0.000 0.238 179 P C -0.554 176.760 177.300 0.023 0.000 1.729 179 P CA 0.464 63.575 63.100 0.018 0.000 1.055 179 P CB -0.194 31.529 31.700 0.039 0.000 1.980 180 I N 1.623 122.182 120.570 -0.018 0.000 2.586 180 I HA 0.267 4.130 4.170 -0.512 0.000 0.288 180 I C 0.201 176.297 176.117 -0.035 0.000 1.147 180 I CA -0.459 60.822 61.300 -0.031 0.000 1.047 180 I CB 2.728 40.690 38.000 -0.063 0.000 1.244 180 I HN 0.043 nan 8.210 nan 0.000 0.429 181 T N 0.525 115.065 114.554 -0.023 0.000 2.916 181 T HA 0.655 4.698 4.350 -0.512 0.000 0.292 181 T C -0.436 174.250 174.700 -0.023 0.000 1.064 181 T CA -0.752 61.334 62.100 -0.022 0.000 1.011 181 T CB 2.179 71.040 68.868 -0.011 0.000 1.152 181 T HN 0.377 nan 8.240 nan 0.000 0.510 182 T N 2.354 116.890 114.554 -0.029 0.000 2.812 182 T HA 0.653 4.696 4.350 -0.512 0.000 0.282 182 T C -0.252 174.424 174.700 -0.039 0.000 0.990 182 T CA -0.716 61.371 62.100 -0.023 0.000 0.960 182 T CB 0.334 69.195 68.868 -0.010 0.000 0.948 182 T HN 0.817 nan 8.240 nan 0.000 0.438 183 I N -0.409 120.137 120.570 -0.040 0.000 2.730 183 I HA 0.890 4.753 4.170 -0.512 0.000 0.298 183 I C -0.979 175.092 176.117 -0.078 0.000 1.089 183 I CA -0.955 60.302 61.300 -0.071 0.000 1.041 183 I CB 2.033 39.982 38.000 -0.086 0.000 1.235 183 I HN 0.667 nan 8.210 nan 0.000 0.423 184 C N 4.411 123.645 119.300 -0.109 0.000 2.551 184 C HA 0.511 4.663 4.460 -0.512 0.000 0.332 184 C C -0.331 174.571 174.990 -0.148 0.000 1.139 184 C CA -0.167 58.790 59.018 -0.101 0.000 1.328 184 C CB 1.370 29.066 27.740 -0.073 0.000 1.903 184 C HN 0.959 nan 8.230 nan 0.000 0.459 185 E N 4.412 124.526 120.200 -0.143 0.000 2.384 185 E HA 0.269 4.312 4.350 -0.512 0.000 0.266 185 E C -0.277 176.244 176.600 -0.131 0.000 1.012 185 E CA 0.526 56.829 56.400 -0.161 0.000 0.901 185 E CB 0.497 30.117 29.700 -0.132 0.000 0.967 185 E HN 0.635 nan 8.360 nan 0.000 0.435 186 M N 3.490 123.006 119.600 -0.140 0.000 2.105 186 M HA 0.240 4.413 4.480 -0.512 0.000 0.350 186 M C -0.617 175.628 176.300 -0.092 0.000 1.308 186 M CA -0.127 55.087 55.300 -0.143 0.000 1.108 186 M CB 0.552 33.037 32.600 -0.191 0.000 1.622 186 M HN 0.276 nan 8.290 nan 0.000 0.468 187 M N 1.858 121.410 119.600 -0.080 0.000 2.423 187 M HA 0.519 4.691 4.480 -0.512 0.000 0.335 187 M C 0.387 176.664 176.300 -0.038 0.000 1.177 187 M CA -0.478 54.794 55.300 -0.047 0.000 1.038 187 M CB 1.555 34.133 32.600 -0.036 0.000 1.641 187 M HN 0.730 nan 8.290 nan 0.000 0.455 188 G N 0.662 109.452 108.800 -0.018 0.000 2.437 188 G HA2 0.356 4.008 3.960 -0.512 0.000 0.319 188 G HA3 0.356 4.008 3.960 -0.512 0.000 0.319 188 G C 0.073 174.972 174.900 -0.001 0.000 1.158 188 G CA -0.457 44.639 45.100 -0.007 0.000 0.899 188 G HN 0.686 nan 8.290 nan 0.000 0.502 189 D N -0.006 120.396 120.400 0.005 0.000 2.264 189 D HA -0.094 4.238 4.640 -0.512 0.000 0.208 189 D C 1.957 178.262 176.300 0.008 0.000 0.966 189 D CA 1.149 55.153 54.000 0.007 0.000 0.864 189 D CB 0.206 41.013 40.800 0.012 0.000 0.933 189 D HN 0.589 nan 8.370 nan 0.000 0.499 190 D N -0.935 119.470 120.400 0.009 0.000 2.363 190 D HA 0.024 4.356 4.640 -0.512 0.000 0.220 190 D C 1.574 177.879 176.300 0.009 0.000 0.994 190 D CA 1.003 55.009 54.000 0.010 0.000 0.890 190 D CB -0.037 40.771 40.800 0.012 0.000 0.906 190 D HN 0.235 nan 8.370 nan 0.000 0.530 191 G N -0.300 108.504 108.800 0.007 0.000 2.213 191 G HA2 -0.246 3.406 3.960 -0.512 0.000 0.226 191 G HA3 -0.246 3.406 3.960 -0.512 0.000 0.226 191 G C 0.101 175.006 174.900 0.008 0.000 0.992 191 G CA -0.027 45.077 45.100 0.007 0.000 0.632 191 G HN 0.519 nan 8.290 nan 0.000 0.511 192 N N 0.148 118.854 118.700 0.009 0.000 2.563 192 N HA 0.701 5.133 4.740 -0.512 0.000 0.288 192 N C 0.557 176.071 175.510 0.008 0.000 1.246 192 N CA -0.385 52.672 53.050 0.011 0.000 0.946 192 N CB 1.014 39.511 38.487 0.017 0.000 1.213 192 N HN 0.527 nan 8.380 nan 0.000 0.578 193 A N 0.570 123.397 122.820 0.010 0.000 2.448 193 A HA 0.095 4.107 4.320 -0.512 0.000 0.239 193 A C 0.210 177.803 177.584 0.015 0.000 1.080 193 A CA -0.023 52.018 52.037 0.006 0.000 0.779 193 A CB -0.014 18.995 19.000 0.015 0.000 1.026 193 A HN 0.695 nan 8.150 nan 0.000 0.499 194 M N 2.432 122.034 119.600 0.003 0.000 2.238 194 M HA 0.181 4.353 4.480 -0.512 0.000 0.350 194 M C 0.863 177.186 176.300 0.037 0.000 1.321 194 M CA 0.039 55.343 55.300 0.006 0.000 1.097 194 M CB 0.252 32.835 32.600 -0.028 0.000 1.713 194 M HN 0.935 nan 8.290 nan 0.000 0.455 195 S N 4.070 119.792 115.700 0.037 0.000 2.573 195 S HA 0.075 4.238 4.470 -0.512 0.000 0.277 195 S C 0.871 175.497 174.600 0.044 0.000 1.346 195 S CA -0.401 57.826 58.200 0.045 0.000 1.034 195 S CB 1.009 64.227 63.200 0.030 0.000 0.879 195 S HN 0.954 nan 8.310 nan 0.000 0.528 196 K N 1.349 121.757 120.400 0.014 0.000 2.113 196 K HA -0.226 3.787 4.320 -0.512 0.000 0.208 196 K C 1.736 178.348 176.600 0.020 0.000 1.047 196 K CA 1.889 58.138 56.287 -0.064 0.000 0.928 196 K CB -0.329 32.016 32.500 -0.258 0.000 0.716 196 K HN 0.670 nan 8.250 nan 0.000 0.446 197 N N 0.578 119.286 118.700 0.014 0.000 2.106 197 N HA -0.163 4.269 4.740 -0.512 0.000 0.188 197 N C 1.563 177.106 175.510 0.055 0.000 1.029 197 N CA 1.335 54.404 53.050 0.032 0.000 0.848 197 N CB -0.119 38.378 38.487 0.017 0.000 1.007 197 N HN 0.178 nan 8.380 nan 0.000 0.423 198 E N -0.214 120.015 120.200 0.047 0.000 2.150 198 E HA -0.093 3.949 4.350 -0.512 0.000 0.193 198 E C 1.738 178.377 176.600 0.065 0.000 0.985 198 E CA 1.513 57.945 56.400 0.055 0.000 0.814 198 E CB -0.538 29.187 29.700 0.041 0.000 0.752 198 E HN 0.522 nan 8.360 nan 0.000 0.466 199 T N -1.890 112.686 114.554 0.037 0.000 2.904 199 T HA -0.099 3.943 4.350 -0.512 0.000 0.267 199 T C 1.890 176.562 174.700 -0.047 0.000 1.059 199 T CA 1.309 63.381 62.100 -0.047 0.000 1.137 199 T CB -0.184 68.614 68.868 -0.116 0.000 0.879 199 T HN 0.005 nan 8.240 nan 0.000 0.467 200 K N 1.631 122.109 120.400 0.130 0.000 2.025 200 K HA 0.077 4.089 4.320 -0.512 0.000 0.207 200 K C 2.556 179.230 176.600 0.124 0.000 1.049 200 K CA 1.191 57.614 56.287 0.226 0.000 0.933 200 K CB -0.492 32.144 32.500 0.227 0.000 0.714 200 K HN 0.375 nan 8.250 nan 0.000 0.438 201 R N -1.098 119.460 120.500 0.097 0.000 2.127 201 R HA -0.185 3.848 4.340 -0.512 0.000 0.238 201 R C 2.116 178.461 176.300 0.076 0.000 1.134 201 R CA 1.624 57.764 56.100 0.066 0.000 0.975 201 R CB -0.414 29.921 30.300 0.057 0.000 0.865 201 R HN 0.377 nan 8.270 nan 0.000 0.447 202 Y N 0.256 120.558 120.300 0.004 0.000 2.163 202 Y HA -0.125 4.118 4.550 -0.512 0.000 0.288 202 Y C 2.158 178.102 175.900 0.074 0.000 1.136 202 Y CA 1.635 59.773 58.100 0.062 0.000 1.147 202 Y CB -0.277 38.197 38.460 0.024 0.000 0.987 202 Y HN 0.164 nan 8.280 nan 0.000 0.509 203 A N 0.194 123.114 122.820 0.167 0.000 1.902 203 A HA -0.173 3.840 4.320 -0.512 0.000 0.217 203 A C 2.058 179.663 177.584 0.036 0.000 1.181 203 A CA 1.913 54.005 52.037 0.091 0.000 0.623 203 A CB -0.522 18.498 19.000 0.032 0.000 0.818 203 A HN 0.504 nan 8.150 nan 0.000 0.443 204 E N -0.137 120.075 120.200 0.020 0.000 2.072 204 E HA -0.131 3.911 4.350 -0.512 0.000 0.190 204 E C 1.952 178.492 176.600 -0.100 0.000 0.982 204 E CA 1.141 57.532 56.400 -0.014 0.000 0.803 204 E CB -0.330 29.371 29.700 0.002 0.000 0.755 204 E HN 0.665 nan 8.360 nan 0.000 0.453 205 K N 0.041 120.329 120.400 -0.188 0.000 2.057 205 K HA -0.119 3.893 4.320 -0.512 0.000 0.207 205 K C 1.540 177.816 176.600 -0.539 0.000 1.049 205 K CA 1.113 57.168 56.287 -0.386 0.000 0.931 205 K CB 0.035 32.218 32.500 -0.528 0.000 0.714 205 K HN 0.221 nan 8.250 nan 0.000 0.440 206 H N -0.027 118.888 119.070 -0.259 0.000 2.520 206 H HA 0.142 4.391 4.556 -0.512 0.000 0.284 206 H C -0.263 175.002 175.328 -0.104 0.000 1.037 206 H CA -0.067 55.850 56.048 -0.218 0.000 1.168 206 H CB 0.339 29.887 29.762 -0.358 0.000 1.497 206 H HN 0.207 nan 8.280 nan 0.000 0.547 207 N N 1.159 119.852 118.700 -0.012 0.000 2.725 207 N HA -0.179 4.254 4.740 -0.512 0.000 0.251 207 N C -0.511 175.026 175.510 0.045 0.000 1.031 207 N CA 0.504 53.562 53.050 0.013 0.000 0.720 207 N CB -1.615 36.873 38.487 0.002 0.000 0.930 207 N HN 0.427 nan 8.380 nan 0.000 0.543 208 L N -0.062 121.201 121.223 0.067 0.000 2.344 208 L HA 0.522 4.555 4.340 -0.512 0.000 0.272 208 L C 0.906 177.830 176.870 0.089 0.000 1.035 208 L CA -1.162 53.725 54.840 0.079 0.000 0.807 208 L CB 0.764 42.884 42.059 0.101 0.000 1.237 208 L HN -0.083 nan 8.230 nan 0.000 0.442 209 I N 1.745 122.367 120.570 0.086 0.000 2.496 209 I HA 0.065 3.927 4.170 -0.512 0.000 0.285 209 I C -0.367 175.858 176.117 0.180 0.000 1.080 209 I CA 0.562 61.927 61.300 0.108 0.000 1.404 209 I CB -0.047 37.995 38.000 0.071 0.000 1.403 209 I HN 0.362 nan 8.210 nan 0.000 0.539 210 Y N 7.052 127.376 120.300 0.041 0.000 2.334 210 Y HA 0.645 4.885 4.550 -0.516 0.000 0.336 210 Y C -0.932 174.994 175.900 0.043 0.000 0.960 210 Y CA -1.074 57.056 58.100 0.051 0.000 1.164 210 Y CB 0.935 39.424 38.460 0.049 0.000 1.155 210 Y HN 0.391 nan 8.280 nan 0.000 0.478 211 L N 4.754 126.164 121.223 0.311 0.000 2.303 211 L HA 0.567 4.600 4.340 -0.512 0.000 0.266 211 L C -0.278 176.625 176.870 0.055 0.000 1.011 211 L CA -0.974 53.917 54.840 0.085 0.000 0.818 211 L CB 2.317 44.429 42.059 0.089 0.000 1.326 211 L HN 0.588 nan 8.230 nan 0.000 0.435 212 S N -0.865 114.842 115.700 0.010 0.000 2.621 212 S HA 0.483 4.645 4.470 -0.512 0.000 0.302 212 S C 0.787 175.419 174.600 0.054 0.000 1.093 212 S CA -0.155 58.087 58.200 0.070 0.000 1.017 212 S CB 1.653 64.869 63.200 0.027 0.000 1.077 212 S HN 0.778 nan 8.310 nan 0.000 0.517 213 G N 1.526 110.343 108.800 0.027 0.000 2.514 213 G HA2 -0.263 3.390 3.960 -0.512 0.000 0.217 213 G HA3 -0.263 3.390 3.960 -0.512 0.000 0.217 213 G C 1.209 176.107 174.900 -0.003 0.000 1.198 213 G CA 1.130 46.210 45.100 -0.034 0.000 0.780 213 G HN 0.973 nan 8.290 nan 0.000 0.565 214 E N 0.256 120.461 120.200 0.008 0.000 2.114 214 E HA -0.233 3.810 4.350 -0.512 0.000 0.199 214 E C 2.087 178.714 176.600 0.045 0.000 1.008 214 E CA 1.371 57.785 56.400 0.022 0.000 0.810 214 E CB -0.395 29.318 29.700 0.022 0.000 0.739 214 E HN 0.370 nan 8.360 nan 0.000 0.456 215 E N 0.846 121.072 120.200 0.044 0.000 2.085 215 E HA -0.148 3.895 4.350 -0.512 0.000 0.194 215 E C 2.284 178.944 176.600 0.100 0.000 0.994 215 E CA 1.028 57.465 56.400 0.062 0.000 0.801 215 E CB -0.217 29.502 29.700 0.031 0.000 0.743 215 E HN 0.462 nan 8.360 nan 0.000 0.453 216 I N 0.721 121.338 120.570 0.078 0.000 2.202 216 I HA -0.247 3.616 4.170 -0.512 0.000 0.242 216 I C 2.433 178.651 176.117 0.169 0.000 1.091 216 I CA 0.790 62.156 61.300 0.110 0.000 1.368 216 I CB -0.276 37.758 38.000 0.057 0.000 1.058 216 I HN 0.019 nan 8.210 nan 0.000 0.410 217 I N 0.936 121.569 120.570 0.106 0.000 2.127 217 I HA -0.336 3.526 4.170 -0.512 0.000 0.241 217 I C 2.118 178.334 176.117 0.165 0.000 1.075 217 I CA 1.983 63.352 61.300 0.116 0.000 1.334 217 I CB -0.741 37.291 38.000 0.053 0.000 1.040 217 I HN 0.290 nan 8.210 nan 0.000 0.405 218 N N -0.183 118.596 118.700 0.132 0.000 2.069 218 N HA -0.270 4.163 4.740 -0.512 0.000 0.191 218 N C 2.034 177.629 175.510 0.141 0.000 1.031 218 N CA 1.373 54.492 53.050 0.114 0.000 0.852 218 N CB -0.312 38.232 38.487 0.094 0.000 1.018 218 N HN 0.285 nan 8.380 nan 0.000 0.423 219 Y N 0.671 121.014 120.300 0.072 0.000 2.224 219 Y HA -0.184 4.053 4.550 -0.523 0.000 0.289 219 Y C 1.086 177.038 175.900 0.085 0.000 1.146 219 Y CA 1.098 59.239 58.100 0.068 0.000 1.182 219 Y CB -0.318 38.186 38.460 0.074 0.000 0.983 219 Y HN 0.084 nan 8.280 nan 0.000 0.524 220 Y N 0.000 120.396 120.300 0.160 0.000 2.660 220 Y HA 0.000 4.287 4.550 -0.438 0.000 0.201 220 Y CA 0.000 58.152 58.100 0.087 0.000 1.940 220 Y CB 0.000 38.519 38.460 0.098 0.000 1.050 220 Y HN 0.000 nan 8.280 nan 0.000 0.758