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 3ipy_1_A DATA FIRST_RESID 20 DATA SEQUENCE RIKKISIEGN IAAGKSTFVN ILKQLCEDWE VVPEPVARWC NXXXXXXXXX DATA SEQUENCE XXXXXXXNGG NVLQMMYEKP ERWSFTFQTY ACLSRIRAQL ASLNGKLKDA DATA SEQUENCE EKPVLFFERS VYSDRYIFAS NLYESECMNE TEWTIYQDWH DWMNNQFGQS DATA SEQUENCE LELDGIIYLQ ATPETCLHRI YLRGRNEEQG IPLEYLEKLH YKHESWLLHR DATA SEQUENCE TLKTNFDYLQ EVPILTLDVN EDFKDKYESL VEKVKEFLST L 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.273 176.300 -0.045 0.000 0.893 20 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 20 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 21 I N 3.996 124.534 120.570 -0.053 0.000 2.496 21 I HA 0.246 4.251 4.170 -0.274 0.000 0.285 21 I C 0.568 176.606 176.117 -0.133 0.000 1.080 21 I CA -0.363 60.886 61.300 -0.085 0.000 1.404 21 I CB 0.979 38.931 38.000 -0.080 0.000 1.403 21 I HN 0.379 nan 8.210 nan 0.000 0.539 22 K N 5.500 125.794 120.400 -0.178 0.000 2.368 22 K HA 0.218 4.373 4.320 -0.274 0.000 0.282 22 K C -0.533 175.856 176.600 -0.352 0.000 1.035 22 K CA -0.341 55.804 56.287 -0.237 0.000 0.973 22 K CB 0.660 33.006 32.500 -0.257 0.000 0.957 22 K HN 0.351 nan 8.250 nan 0.000 0.474 23 K N 3.280 123.479 120.400 -0.336 0.000 2.265 23 K HA 0.408 4.564 4.320 -0.274 0.000 0.267 23 K C -0.665 175.682 176.600 -0.421 0.000 0.994 23 K CA -0.335 55.643 56.287 -0.515 0.000 0.860 23 K CB 1.001 33.254 32.500 -0.412 0.000 1.099 23 K HN 0.345 nan 8.250 nan 0.000 0.448 24 I N 2.264 122.514 120.570 -0.533 0.000 2.499 24 I HA 0.250 4.255 4.170 -0.274 0.000 0.288 24 I C -0.047 176.053 176.117 -0.028 0.000 1.048 24 I CA -0.768 60.406 61.300 -0.210 0.000 1.062 24 I CB 1.494 39.370 38.000 -0.207 0.000 1.238 24 I HN 0.634 nan 8.210 nan 0.000 0.426 25 S N 6.199 122.003 115.700 0.174 0.000 2.578 25 S HA 0.744 5.050 4.470 -0.274 0.000 0.283 25 S C -0.468 174.318 174.600 0.310 0.000 1.195 25 S CA -0.630 57.765 58.200 0.326 0.000 1.050 25 S CB 1.743 65.198 63.200 0.425 0.000 1.012 25 S HN 0.353 nan 8.310 nan 0.000 0.511 26 I N 2.827 123.602 120.570 0.342 0.000 2.315 26 I HA 0.376 4.381 4.170 -0.274 0.000 0.291 26 I C 0.091 176.384 176.117 0.294 0.000 1.006 26 I CA 0.021 61.503 61.300 0.303 0.000 1.265 26 I CB 0.989 39.191 38.000 0.338 0.000 1.387 26 I HN 0.612 nan 8.210 nan 0.000 0.475 27 E N 4.881 125.242 120.200 0.269 0.000 2.238 27 E HA 0.856 5.042 4.350 -0.274 0.000 0.267 27 E C -0.185 176.641 176.600 0.376 0.000 0.887 27 E CA -0.735 55.880 56.400 0.359 0.000 0.769 27 E CB 2.441 32.320 29.700 0.299 0.000 1.187 27 E HN 0.742 nan 8.360 nan 0.000 0.416 28 G N 1.526 110.556 108.800 0.384 0.000 2.451 28 G HA2 0.121 3.916 3.960 -0.274 0.000 0.292 28 G HA3 0.121 3.916 3.960 -0.274 0.000 0.292 28 G C -0.807 174.065 174.900 -0.046 0.000 1.427 28 G CA -0.837 44.341 45.100 0.130 0.000 0.792 28 G HN 0.297 nan 8.290 nan 0.000 0.498 29 N N -0.880 117.691 118.700 -0.214 0.000 2.326 29 N HA 0.281 4.856 4.740 -0.274 0.000 0.239 29 N C 0.691 176.289 175.510 0.146 0.000 1.301 29 N CA -0.456 52.560 53.050 -0.056 0.000 0.909 29 N CB 0.355 38.821 38.487 -0.034 0.000 1.156 29 N HN 0.411 nan 8.380 nan 0.000 0.462 30 I N 1.537 122.238 120.570 0.219 0.000 2.752 30 I HA -0.092 3.914 4.170 -0.274 0.000 0.289 30 I C 1.351 177.572 176.117 0.172 0.000 1.197 30 I CA 0.804 62.248 61.300 0.242 0.000 1.432 30 I CB 0.139 38.320 38.000 0.300 0.000 1.359 30 I HN 0.707 nan 8.210 nan 0.000 0.571 31 A N 4.492 127.410 122.820 0.162 0.000 2.910 31 A HA -0.328 3.828 4.320 -0.274 0.000 0.267 31 A C 1.961 179.629 177.584 0.140 0.000 1.310 31 A CA 1.266 53.386 52.037 0.139 0.000 0.934 31 A CB -2.010 17.072 19.000 0.136 0.000 1.057 31 A HN 1.105 nan 8.150 nan 0.000 0.742 32 A N -1.320 121.581 122.820 0.134 0.000 1.948 32 A HA 0.332 4.488 4.320 -0.274 0.000 0.220 32 A C 2.609 180.339 177.584 0.242 0.000 1.177 32 A CA 2.477 54.594 52.037 0.133 0.000 0.636 32 A CB -0.610 18.441 19.000 0.084 0.000 0.815 32 A HN 2.775 nan 8.150 nan 0.000 0.449 33 G N -1.996 106.921 108.800 0.195 0.000 2.244 33 G HA2 -0.080 3.716 3.960 -0.274 0.000 0.163 33 G HA3 -0.080 3.716 3.960 -0.274 0.000 0.163 33 G C 0.456 175.382 174.900 0.043 0.000 1.064 33 G CA 0.499 45.667 45.100 0.112 0.000 0.757 33 G HN 0.408 nan 8.290 nan 0.000 0.484 34 K N 0.460 120.925 120.400 0.109 0.000 2.026 34 K HA -0.017 4.138 4.320 -0.274 0.000 0.208 34 K C 2.673 179.340 176.600 0.112 0.000 1.048 34 K CA 1.861 58.239 56.287 0.153 0.000 0.929 34 K CB -0.194 32.409 32.500 0.172 0.000 0.713 34 K HN 0.274 nan 8.250 nan 0.000 0.439 35 S N 0.296 116.022 115.700 0.044 0.000 2.348 35 S HA -0.141 4.164 4.470 -0.274 0.000 0.221 35 S C 2.013 176.567 174.600 -0.077 0.000 1.033 35 S CA 1.814 60.014 58.200 0.000 0.000 1.010 35 S CB -0.498 62.703 63.200 0.002 0.000 0.891 35 S HN 0.361 nan 8.310 nan 0.000 0.442 36 T N 1.841 116.291 114.554 -0.174 0.000 2.685 36 T HA -0.159 4.026 4.350 -0.274 0.000 0.268 36 T C 1.428 175.946 174.700 -0.303 0.000 1.034 36 T CA 1.569 63.469 62.100 -0.332 0.000 1.149 36 T CB -0.486 67.983 68.868 -0.666 0.000 0.860 36 T HN 0.367 nan 8.240 nan 0.000 0.449 37 F N 1.628 121.330 119.950 -0.413 0.000 2.084 37 F HA -0.060 4.320 4.527 -0.245 0.000 0.296 37 F C 2.398 178.107 175.800 -0.151 0.000 1.111 37 F CA 0.398 58.270 58.000 -0.214 0.000 1.224 37 F CB -0.895 38.065 39.000 -0.066 0.000 0.991 37 F HN -0.110 nan 8.300 nan 0.000 0.471 38 V N 1.122 120.959 119.914 -0.128 0.000 2.277 38 V HA -0.460 3.495 4.120 -0.274 0.000 0.253 38 V C 2.089 178.064 176.094 -0.197 0.000 1.067 38 V CA 2.585 64.776 62.300 -0.182 0.000 1.047 38 V CB -1.033 30.774 31.823 -0.026 0.000 0.649 38 V HN 0.449 nan 8.190 nan 0.000 0.447 39 N N -0.102 118.502 118.700 -0.159 0.000 2.036 39 N HA -0.232 4.344 4.740 -0.274 0.000 0.195 39 N C 1.869 177.268 175.510 -0.186 0.000 1.037 39 N CA 1.817 54.777 53.050 -0.150 0.000 0.855 39 N CB -0.387 38.013 38.487 -0.145 0.000 1.033 39 N HN 0.719 nan 8.380 nan 0.000 0.423 40 I N -0.300 120.124 120.570 -0.243 0.000 2.286 40 I HA -0.182 3.824 4.170 -0.274 0.000 0.248 40 I C 1.743 177.732 176.117 -0.213 0.000 1.115 40 I CA 1.456 62.614 61.300 -0.236 0.000 1.392 40 I CB -0.231 37.656 38.000 -0.188 0.000 1.065 40 I HN 0.099 nan 8.210 nan 0.000 0.418 41 L N 1.157 122.174 121.223 -0.342 0.000 2.072 41 L HA -0.109 4.067 4.340 -0.274 0.000 0.205 41 L C 2.595 179.437 176.870 -0.047 0.000 1.079 41 L CA 1.734 56.404 54.840 -0.283 0.000 0.752 41 L CB -0.678 40.945 42.059 -0.726 0.000 0.906 41 L HN 0.400 nan 8.230 nan 0.000 0.436 42 K N -0.288 120.068 120.400 -0.073 0.000 2.525 42 K HA -0.125 4.030 4.320 -0.274 0.000 0.192 42 K C 1.517 178.125 176.600 0.013 0.000 1.029 42 K CA 0.851 57.151 56.287 0.022 0.000 1.029 42 K CB 0.054 32.560 32.500 0.009 0.000 0.814 42 K HN 0.293 nan 8.250 nan 0.000 0.503 43 Q N 0.393 120.178 119.800 -0.025 0.000 2.247 43 Q HA 0.261 4.437 4.340 -0.274 0.000 0.211 43 Q C 0.762 176.737 176.000 -0.042 0.000 0.861 43 Q CA -0.249 55.532 55.803 -0.036 0.000 0.949 43 Q CB 0.336 29.036 28.738 -0.063 0.000 1.115 43 Q HN 0.261 nan 8.270 nan 0.000 0.507 44 L N -0.428 120.771 121.223 -0.040 0.000 2.226 44 L HA 0.090 4.266 4.340 -0.274 0.000 0.218 44 L C 0.879 177.652 176.870 -0.162 0.000 1.162 44 L CA -0.134 54.636 54.840 -0.116 0.000 2.417 44 L CB -0.268 41.678 42.059 -0.189 0.000 2.139 44 L HN 0.232 nan 8.230 nan 0.000 1.037 45 C N -1.481 117.634 119.300 -0.308 0.000 2.370 45 C HA 0.223 4.519 4.460 -0.274 0.000 0.354 45 C C 1.614 176.526 174.990 -0.130 0.000 1.218 45 C CA -0.900 57.950 59.018 -0.280 0.000 2.154 45 C CB 1.053 28.505 27.740 -0.480 0.000 2.391 45 C HN 0.741 nan 8.230 nan 0.000 0.540 46 E N 0.380 120.537 120.200 -0.071 0.000 2.219 46 E HA -0.243 3.942 4.350 -0.274 0.000 0.198 46 E C 0.804 177.434 176.600 0.050 0.000 0.998 46 E CA 1.797 58.196 56.400 -0.001 0.000 0.818 46 E CB -0.046 29.648 29.700 -0.009 0.000 0.741 46 E HN 0.793 nan 8.360 nan 0.000 0.477 47 D N -0.807 119.611 120.400 0.031 0.000 2.363 47 D HA -0.046 4.429 4.640 -0.274 0.000 0.226 47 D C -0.715 175.818 176.300 0.389 0.000 1.020 47 D CA 0.441 54.523 54.000 0.135 0.000 0.892 47 D CB 0.010 40.865 40.800 0.092 0.000 0.900 47 D HN 0.171 nan 8.370 nan 0.000 0.531 48 W N 0.855 122.197 121.300 0.070 0.000 2.529 48 W HA 0.562 5.061 4.660 -0.267 0.000 0.321 48 W C 0.186 176.790 176.519 0.141 0.000 1.047 48 W CA -1.041 56.390 57.345 0.142 0.000 1.216 48 W CB 0.939 30.546 29.460 0.246 0.000 1.357 48 W HN -0.339 nan 8.180 nan 0.000 0.489 49 E N 0.897 121.311 120.200 0.357 0.000 2.340 49 E HA 0.686 4.872 4.350 -0.274 0.000 0.273 49 E C -1.764 175.001 176.600 0.274 0.000 0.891 49 E CA -0.641 55.905 56.400 0.242 0.000 0.757 49 E CB 2.245 32.035 29.700 0.151 0.000 1.231 49 E HN 0.092 nan 8.360 nan 0.000 0.439 50 V N 3.418 123.463 119.914 0.219 0.000 2.448 50 V HA 0.387 4.343 4.120 -0.274 0.000 0.295 50 V C -0.586 175.625 176.094 0.195 0.000 1.025 50 V CA -0.946 61.490 62.300 0.227 0.000 0.859 50 V CB 1.728 33.640 31.823 0.149 0.000 0.988 50 V HN 0.554 nan 8.190 nan 0.000 0.431 51 V N 7.724 127.795 119.914 0.261 0.000 2.353 51 V HA 0.289 4.245 4.120 -0.274 0.000 0.264 51 V C -1.777 174.410 176.094 0.155 0.000 1.049 51 V CA -1.449 60.978 62.300 0.211 0.000 0.896 51 V CB 0.906 32.895 31.823 0.277 0.000 1.025 51 V HN 0.735 nan 8.190 nan 0.000 0.475 52 P HA 0.206 nan 4.420 nan 0.000 0.274 52 P C -0.347 176.972 177.300 0.033 0.000 1.237 52 P CA -0.426 62.714 63.100 0.067 0.000 0.793 52 P CB 1.224 32.950 31.700 0.043 0.000 0.977 53 E N 1.711 121.930 120.200 0.032 0.000 2.259 53 E HA 0.142 4.327 4.350 -0.274 0.000 0.281 53 E C -1.650 174.930 176.600 -0.034 0.000 1.027 53 E CA -2.233 54.167 56.400 -0.001 0.000 0.838 53 E CB 0.783 30.499 29.700 0.026 0.000 1.066 53 E HN 0.244 nan 8.360 nan 0.000 0.401 54 P HA -0.217 nan 4.420 nan 0.000 0.213 54 P C 1.239 178.492 177.300 -0.078 0.000 1.170 54 P CA 0.917 63.950 63.100 -0.110 0.000 0.902 54 P CB 0.161 31.743 31.700 -0.197 0.000 0.789 55 V N -0.153 119.706 119.914 -0.092 0.000 2.469 55 V HA -0.280 3.676 4.120 -0.274 0.000 0.251 55 V C 2.439 178.550 176.094 0.028 0.000 1.064 55 V CA 2.092 64.379 62.300 -0.021 0.000 1.066 55 V CB -1.840 29.973 31.823 -0.018 0.000 0.667 55 V HN 0.118 nan 8.190 nan 0.000 0.461 56 A N 0.390 123.218 122.820 0.014 0.000 1.865 56 A HA -0.239 3.917 4.320 -0.274 0.000 0.217 56 A C 2.408 180.012 177.584 0.034 0.000 1.191 56 A CA 1.988 54.046 52.037 0.035 0.000 0.623 56 A CB -0.481 18.544 19.000 0.041 0.000 0.826 56 A HN 0.528 nan 8.150 nan 0.000 0.444 57 R N -1.876 118.634 120.500 0.017 0.000 2.070 57 R HA -0.223 3.952 4.340 -0.274 0.000 0.233 57 R C 2.527 178.845 176.300 0.030 0.000 1.137 57 R CA 2.025 58.135 56.100 0.017 0.000 0.945 57 R CB -1.114 29.188 30.300 0.002 0.000 0.845 57 R HN 0.753 nan 8.270 nan 0.000 0.430 58 W N 1.644 122.963 121.300 0.032 0.000 2.302 58 W HA -0.185 4.311 4.660 -0.274 0.000 0.320 58 W C 1.508 178.070 176.519 0.072 0.000 1.241 58 W CA 0.781 58.158 57.345 0.053 0.000 1.264 58 W CB -1.566 27.936 29.460 0.070 0.000 1.154 58 W HN 0.160 nan 8.180 nan 0.000 0.483 59 C N 2.000 121.353 119.300 0.088 0.000 2.596 59 C HA 0.388 4.684 4.460 -0.274 0.000 0.414 59 C C 0.275 175.317 174.990 0.087 0.000 1.396 59 C CA 0.275 59.364 59.018 0.118 0.000 1.698 59 C CB -1.639 26.178 27.740 0.129 0.000 2.572 59 C HN 0.592 nan 8.230 nan 0.000 0.604 78 G N -0.126 108.694 108.800 0.033 0.000 2.422 78 G HA2 0.171 3.966 3.960 -0.274 0.000 0.218 78 G HA3 0.171 3.966 3.960 -0.274 0.000 0.218 78 G C 1.845 176.750 174.900 0.008 0.000 1.140 78 G CA 1.746 46.794 45.100 -0.087 0.000 0.775 78 G HN 1.590 nan 8.290 nan 0.000 0.545 79 G N 0.973 109.867 108.800 0.156 0.000 2.659 79 G HA2 -0.333 3.463 3.960 -0.274 0.000 0.219 79 G HA3 -0.333 3.463 3.960 -0.274 0.000 0.219 79 G C 1.594 176.517 174.900 0.038 0.000 1.105 79 G CA 1.035 46.210 45.100 0.125 0.000 0.727 79 G HN 0.460 nan 8.290 nan 0.000 0.583 80 N N 0.425 119.106 118.700 -0.032 0.000 2.430 80 N HA -0.109 4.467 4.740 -0.274 0.000 0.186 80 N C 2.286 177.684 175.510 -0.186 0.000 1.032 80 N CA 1.106 54.096 53.050 -0.100 0.000 0.893 80 N CB -0.130 38.283 38.487 -0.123 0.000 0.957 80 N HN 0.243 nan 8.380 nan 0.000 0.442 81 V N 0.414 120.235 119.914 -0.155 0.000 2.469 81 V HA -0.217 3.738 4.120 -0.274 0.000 0.251 81 V C 2.408 178.404 176.094 -0.164 0.000 1.064 81 V CA 1.124 63.314 62.300 -0.183 0.000 1.066 81 V CB -0.837 31.032 31.823 0.076 0.000 0.667 81 V HN 0.233 nan 8.190 nan 0.000 0.461 82 L N 0.561 121.733 121.223 -0.084 0.000 1.989 82 L HA -0.222 3.953 4.340 -0.274 0.000 0.211 82 L C 2.593 179.094 176.870 -0.614 0.000 1.071 82 L CA 2.513 57.154 54.840 -0.332 0.000 0.749 82 L CB -0.803 41.149 42.059 -0.177 0.000 0.890 82 L HN 0.425 nan 8.230 nan 0.000 0.431 83 Q N -0.660 118.956 119.800 -0.306 0.000 2.084 83 Q HA -0.217 3.959 4.340 -0.274 0.000 0.202 83 Q C 2.045 177.946 176.000 -0.165 0.000 0.978 83 Q CA 2.345 58.081 55.803 -0.111 0.000 0.844 83 Q CB -0.320 28.398 28.738 -0.033 0.000 0.898 83 Q HN 0.613 nan 8.270 nan 0.000 0.426 84 M N -1.129 118.265 119.600 -0.344 0.000 2.175 84 M HA -0.127 4.189 4.480 -0.274 0.000 0.264 84 M C 1.949 178.105 176.300 -0.240 0.000 1.063 84 M CA 1.045 56.061 55.300 -0.473 0.000 1.119 84 M CB -0.325 31.512 32.600 -1.271 0.000 1.377 84 M HN 0.257 nan 8.290 nan 0.000 0.415 85 M N -0.464 118.939 119.600 -0.328 0.000 2.159 85 M HA -0.165 4.151 4.480 -0.274 0.000 0.263 85 M C 2.020 178.216 176.300 -0.173 0.000 1.063 85 M CA 1.857 56.980 55.300 -0.295 0.000 1.110 85 M CB -1.121 31.036 32.600 -0.738 0.000 1.374 85 M HN 0.326 nan 8.290 nan 0.000 0.411 86 Y N 0.288 120.512 120.300 -0.127 0.000 2.181 86 Y HA -0.223 4.162 4.550 -0.275 0.000 0.288 86 Y C 2.392 178.269 175.900 -0.039 0.000 1.146 86 Y CA 0.831 58.880 58.100 -0.085 0.000 1.164 86 Y CB -0.224 38.191 38.460 -0.075 0.000 0.982 86 Y HN 0.369 nan 8.280 nan 0.000 0.515 87 E N 0.234 120.517 120.200 0.139 0.000 2.072 87 E HA -0.094 4.091 4.350 -0.274 0.000 0.190 87 E C 0.571 177.247 176.600 0.127 0.000 0.982 87 E CA 0.874 57.344 56.400 0.116 0.000 0.803 87 E CB 0.215 29.980 29.700 0.108 0.000 0.755 87 E HN 0.081 nan 8.360 nan 0.000 0.453 88 K N -0.240 120.270 120.400 0.184 0.000 2.834 88 K HA 0.124 4.280 4.320 -0.274 0.000 0.259 88 K C -2.514 174.193 176.600 0.178 0.000 1.158 88 K CA -1.092 55.295 56.287 0.167 0.000 1.068 88 K CB 1.461 34.061 32.500 0.166 0.000 1.324 88 K HN -0.188 nan 8.250 nan 0.000 0.552 89 P HA -0.149 nan 4.420 nan 0.000 0.218 89 P C 0.128 177.454 177.300 0.043 0.000 1.149 89 P CA 1.092 64.221 63.100 0.049 0.000 0.817 89 P CB 0.364 32.056 31.700 -0.013 0.000 0.785 90 E N -0.764 119.440 120.200 0.007 0.000 2.347 90 E HA -0.144 4.041 4.350 -0.274 0.000 0.196 90 E C 2.009 178.564 176.600 -0.075 0.000 1.008 90 E CA 0.696 57.084 56.400 -0.020 0.000 0.852 90 E CB -0.477 29.205 29.700 -0.030 0.000 0.783 90 E HN 0.110 nan 8.360 nan 0.000 0.505 91 R N -0.525 119.884 120.500 -0.151 0.000 2.112 91 R HA 0.049 4.225 4.340 -0.274 0.000 0.216 91 R C 0.789 176.778 176.300 -0.518 0.000 1.080 91 R CA 1.022 56.860 56.100 -0.436 0.000 0.996 91 R CB -0.242 29.657 30.300 -0.670 0.000 0.902 91 R HN 0.271 nan 8.270 nan 0.000 0.449 92 W N -0.449 120.873 121.300 0.037 0.000 3.058 92 W HA 0.369 4.864 4.660 -0.275 0.000 0.306 92 W C 1.883 178.477 176.519 0.125 0.000 1.188 92 W CA -0.106 57.279 57.345 0.066 0.000 1.651 92 W CB 0.287 29.755 29.460 0.013 0.000 1.051 92 W HN -0.057 nan 8.180 nan 0.000 0.592 93 S N 1.271 117.134 115.700 0.271 0.000 2.378 93 S HA -0.327 3.979 4.470 -0.274 0.000 0.229 93 S C 1.545 176.322 174.600 0.296 0.000 1.052 93 S CA 2.144 60.495 58.200 0.252 0.000 1.084 93 S CB -0.796 62.504 63.200 0.167 0.000 0.950 93 S HN 0.408 nan 8.310 nan 0.000 0.440 94 F N 2.050 122.083 119.950 0.138 0.000 2.146 94 F HA -0.143 4.220 4.527 -0.273 0.000 0.298 94 F C 2.422 178.296 175.800 0.124 0.000 1.096 94 F CA 1.662 59.726 58.000 0.107 0.000 1.275 94 F CB -0.718 38.327 39.000 0.076 0.000 1.008 94 F HN 0.116 nan 8.300 nan 0.000 0.480 95 T N 0.674 115.464 114.554 0.393 0.000 2.777 95 T HA -0.192 3.993 4.350 -0.274 0.000 0.266 95 T C 1.627 176.436 174.700 0.183 0.000 1.040 95 T CA 1.549 63.829 62.100 0.300 0.000 1.141 95 T CB -0.754 68.420 68.868 0.510 0.000 0.868 95 T HN 0.393 nan 8.240 nan 0.000 0.444 96 F N 2.070 122.087 119.950 0.111 0.000 2.102 96 F HA -0.112 4.250 4.527 -0.275 0.000 0.298 96 F C 2.510 178.318 175.800 0.014 0.000 1.105 96 F CA 1.256 59.293 58.000 0.061 0.000 1.239 96 F CB -0.292 38.738 39.000 0.051 0.000 0.991 96 F HN -0.026 nan 8.300 nan 0.000 0.474 97 Q N -0.289 119.499 119.800 -0.020 0.000 2.123 97 Q HA -0.120 4.055 4.340 -0.274 0.000 0.199 97 Q C 2.307 178.226 176.000 -0.136 0.000 0.966 97 Q CA 1.912 57.628 55.803 -0.145 0.000 0.845 97 Q CB -0.944 27.689 28.738 -0.176 0.000 0.907 97 Q HN 0.382 nan 8.270 nan 0.000 0.439 98 T N 0.479 114.864 114.554 -0.283 0.000 2.746 98 T HA -0.152 4.033 4.350 -0.274 0.000 0.267 98 T C 1.536 176.070 174.700 -0.277 0.000 1.039 98 T CA 1.137 62.922 62.100 -0.524 0.000 1.142 98 T CB -0.283 68.066 68.868 -0.865 0.000 0.866 98 T HN 0.268 nan 8.240 nan 0.000 0.444 99 Y N 1.753 121.883 120.300 -0.284 0.000 2.243 99 Y HA 0.200 4.586 4.550 -0.273 0.000 0.293 99 Y C 2.466 178.250 175.900 -0.193 0.000 1.124 99 Y CA 0.424 58.407 58.100 -0.196 0.000 1.159 99 Y CB -0.898 37.468 38.460 -0.157 0.000 1.008 99 Y HN 0.167 nan 8.280 nan 0.000 0.527 100 A N -0.807 121.806 122.820 -0.345 0.000 1.892 100 A HA -0.311 3.844 4.320 -0.274 0.000 0.218 100 A C 2.535 179.975 177.584 -0.241 0.000 1.188 100 A CA 2.001 53.786 52.037 -0.420 0.000 0.631 100 A CB -1.745 16.906 19.000 -0.581 0.000 0.822 100 A HN 0.658 nan 8.150 nan 0.000 0.447 101 C N -1.354 117.905 119.300 -0.068 0.000 2.466 101 C HA 0.040 4.335 4.460 -0.274 0.000 0.278 101 C C 2.532 177.577 174.990 0.091 0.000 1.288 101 C CA 1.031 60.112 59.018 0.105 0.000 1.722 101 C CB -1.426 26.567 27.740 0.421 0.000 2.017 101 C HN 0.637 nan 8.230 nan 0.000 0.488 102 L N 1.249 122.558 121.223 0.143 0.000 2.046 102 L HA -0.085 4.091 4.340 -0.274 0.000 0.208 102 L C 2.569 179.356 176.870 -0.139 0.000 1.077 102 L CA 2.591 57.484 54.840 0.088 0.000 0.747 102 L CB -0.703 41.445 42.059 0.149 0.000 0.896 102 L HN 0.321 nan 8.230 nan 0.000 0.432 103 S N -0.401 115.112 115.700 -0.311 0.000 2.368 103 S HA -0.217 4.089 4.470 -0.274 0.000 0.225 103 S C 2.039 176.496 174.600 -0.238 0.000 1.030 103 S CA 1.433 59.424 58.200 -0.349 0.000 0.999 103 S CB -0.496 62.390 63.200 -0.524 0.000 0.844 103 S HN 0.487 nan 8.310 nan 0.000 0.459 104 R N 1.100 121.471 120.500 -0.215 0.000 2.083 104 R HA -0.064 4.111 4.340 -0.274 0.000 0.237 104 R C 2.217 178.375 176.300 -0.237 0.000 1.137 104 R CA 1.528 57.504 56.100 -0.206 0.000 0.951 104 R CB -0.452 29.742 30.300 -0.175 0.000 0.851 104 R HN 0.373 nan 8.270 nan 0.000 0.434 105 I N 0.393 120.836 120.570 -0.211 0.000 2.179 105 I HA -0.290 3.715 4.170 -0.274 0.000 0.242 105 I C 2.766 178.746 176.117 -0.228 0.000 1.088 105 I CA 1.294 62.453 61.300 -0.235 0.000 1.357 105 I CB -0.365 37.498 38.000 -0.228 0.000 1.051 105 I HN 0.291 nan 8.210 nan 0.000 0.409 106 R N 0.670 121.047 120.500 -0.206 0.000 2.082 106 R HA -0.190 3.986 4.340 -0.274 0.000 0.234 106 R C 2.441 178.650 176.300 -0.151 0.000 1.136 106 R CA 1.809 57.801 56.100 -0.180 0.000 0.935 106 R CB -0.528 29.680 30.300 -0.153 0.000 0.842 106 R HN 0.368 nan 8.270 nan 0.000 0.430 107 A N 0.985 123.713 122.820 -0.153 0.000 1.908 107 A HA -0.239 3.917 4.320 -0.274 0.000 0.218 107 A C 2.064 179.577 177.584 -0.119 0.000 1.181 107 A CA 1.462 53.427 52.037 -0.121 0.000 0.627 107 A CB -0.422 18.505 19.000 -0.121 0.000 0.818 107 A HN 0.411 nan 8.150 nan 0.000 0.445 108 Q N -0.635 119.040 119.800 -0.209 0.000 2.083 108 Q HA 0.001 4.176 4.340 -0.274 0.000 0.198 108 Q C 2.128 178.079 176.000 -0.081 0.000 0.969 108 Q CA 1.180 56.830 55.803 -0.256 0.000 0.838 108 Q CB -0.263 28.070 28.738 -0.675 0.000 0.900 108 Q HN 0.672 nan 8.270 nan 0.000 0.436 109 L N 0.346 121.508 121.223 -0.101 0.000 2.017 109 L HA -0.207 3.968 4.340 -0.274 0.000 0.208 109 L C 2.589 179.444 176.870 -0.026 0.000 1.073 109 L CA 0.935 55.746 54.840 -0.049 0.000 0.745 109 L CB -0.781 41.226 42.059 -0.086 0.000 0.894 109 L HN 0.228 nan 8.230 nan 0.000 0.432 110 A N 0.589 123.382 122.820 -0.045 0.000 1.896 110 A HA -0.339 3.816 4.320 -0.274 0.000 0.220 110 A C 2.489 180.077 177.584 0.007 0.000 1.206 110 A CA 2.873 54.895 52.037 -0.024 0.000 0.647 110 A CB -1.027 17.953 19.000 -0.033 0.000 0.828 110 A HN 0.572 nan 8.150 nan 0.000 0.455 111 S N -1.021 114.695 115.700 0.027 0.000 2.453 111 S HA 0.085 4.391 4.470 -0.274 0.000 0.231 111 S C 1.777 176.420 174.600 0.073 0.000 1.005 111 S CA 1.097 59.336 58.200 0.064 0.000 0.949 111 S CB -0.438 62.828 63.200 0.111 0.000 0.774 111 S HN 0.445 nan 8.310 nan 0.000 0.510 112 L N 1.123 122.390 121.223 0.072 0.000 2.051 112 L HA 0.121 4.297 4.340 -0.274 0.000 0.202 112 L C 2.744 179.634 176.870 0.033 0.000 1.097 112 L CA 1.218 56.094 54.840 0.060 0.000 0.762 112 L CB -0.737 41.365 42.059 0.071 0.000 0.913 112 L HN 0.252 nan 8.230 nan 0.000 0.447 113 N N 0.184 118.899 118.700 0.025 0.000 2.205 113 N HA -0.096 4.480 4.740 -0.274 0.000 0.186 113 N C 0.736 176.254 175.510 0.013 0.000 1.015 113 N CA 0.856 53.915 53.050 0.016 0.000 0.862 113 N CB -0.255 38.239 38.487 0.012 0.000 0.986 113 N HN 0.291 nan 8.380 nan 0.000 0.429 114 G N 0.517 109.325 108.800 0.014 0.000 2.346 114 G HA2 0.112 3.908 3.960 -0.274 0.000 0.275 114 G HA3 0.112 3.908 3.960 -0.274 0.000 0.275 114 G C -0.253 174.658 174.900 0.019 0.000 1.190 114 G CA -0.438 44.670 45.100 0.014 0.000 1.015 114 G HN 0.363 nan 8.290 nan 0.000 0.441 115 K N 2.868 123.277 120.400 0.016 0.000 2.652 115 K HA 0.117 4.273 4.320 -0.274 0.000 0.239 115 K C 0.832 177.445 176.600 0.020 0.000 1.235 115 K CA 0.043 56.340 56.287 0.016 0.000 1.191 115 K CB -0.030 32.477 32.500 0.012 0.000 1.348 115 K HN 0.438 nan 8.250 nan 0.000 0.239 116 L N 0.686 121.925 121.223 0.027 0.000 2.675 116 L HA -0.039 4.137 4.340 -0.274 0.000 0.238 116 L C 1.485 178.374 176.870 0.031 0.000 1.155 116 L CA 0.385 55.245 54.840 0.034 0.000 0.881 116 L CB -0.526 41.560 42.059 0.045 0.000 1.008 116 L HN 0.448 nan 8.230 nan 0.000 0.443 117 K N 0.597 121.010 120.400 0.022 0.000 1.975 117 K HA -0.185 3.971 4.320 -0.274 0.000 0.217 117 K C 1.507 178.117 176.600 0.017 0.000 1.037 117 K CA 1.390 57.687 56.287 0.016 0.000 0.971 117 K CB -0.586 31.920 32.500 0.009 0.000 0.749 117 K HN 0.302 nan 8.250 nan 0.000 0.444 118 D N 1.368 121.776 120.400 0.014 0.000 4.542 118 D HA -0.374 4.101 4.640 -0.274 0.000 0.406 118 D C 0.706 177.013 176.300 0.012 0.000 1.577 118 D CA 2.377 56.384 54.000 0.012 0.000 1.224 118 D CB -1.106 39.702 40.800 0.012 0.000 0.445 118 D HN 0.319 nan 8.370 nan 0.000 0.966 119 A N 1.155 123.986 122.820 0.018 0.000 2.307 119 A HA 0.105 4.260 4.320 -0.274 0.000 0.271 119 A C 1.594 179.189 177.584 0.019 0.000 1.188 119 A CA 0.872 52.921 52.037 0.019 0.000 0.810 119 A CB 0.194 19.210 19.000 0.027 0.000 1.123 119 A HN 0.427 nan 8.150 nan 0.000 0.509 120 E N 0.149 120.361 120.200 0.020 0.000 2.008 120 E HA -0.038 4.148 4.350 -0.274 0.000 0.191 120 E C 0.161 176.776 176.600 0.026 0.000 0.986 120 E CA 1.209 57.619 56.400 0.017 0.000 0.807 120 E CB -0.194 29.513 29.700 0.012 0.000 0.766 120 E HN 0.580 nan 8.360 nan 0.000 0.450 121 K N 1.785 122.213 120.400 0.046 0.000 2.682 121 K HA 0.271 4.426 4.320 -0.274 0.000 0.189 121 K C -2.483 174.184 176.600 0.112 0.000 1.062 121 K CA -1.466 54.861 56.287 0.068 0.000 0.997 121 K CB 1.601 34.152 32.500 0.085 0.000 1.405 121 K HN 0.057 nan 8.250 nan 0.000 0.588 122 P HA 0.200 nan 4.420 nan 0.000 0.285 122 P C -0.492 176.799 177.300 -0.016 0.000 1.259 122 P CA -0.429 62.714 63.100 0.070 0.000 0.794 122 P CB 1.550 33.268 31.700 0.029 0.000 0.940 123 V N 4.253 124.138 119.914 -0.048 0.000 2.588 123 V HA 0.302 4.257 4.120 -0.274 0.000 0.304 123 V C -0.307 175.526 176.094 -0.435 0.000 1.042 123 V CA -0.743 61.322 62.300 -0.392 0.000 0.877 123 V CB 2.092 33.442 31.823 -0.790 0.000 0.996 123 V HN 0.373 nan 8.190 nan 0.000 0.425 124 L N 4.951 125.853 121.223 -0.536 0.000 2.305 124 L HA 0.618 4.793 4.340 -0.274 0.000 0.284 124 L C -0.878 175.600 176.870 -0.654 0.000 1.013 124 L CA -0.137 54.454 54.840 -0.415 0.000 0.819 124 L CB 0.976 42.850 42.059 -0.308 0.000 1.227 124 L HN 0.467 nan 8.230 nan 0.000 0.417 125 F N 5.117 124.959 119.950 -0.180 0.000 2.391 125 F HA 0.388 4.741 4.527 -0.289 0.000 0.359 125 F C 0.068 175.928 175.800 0.099 0.000 1.122 125 F CA -0.186 57.745 58.000 -0.115 0.000 1.120 125 F CB 0.505 39.466 39.000 -0.065 0.000 1.142 125 F HN 0.268 nan 8.300 nan 0.000 0.483 126 F N 2.333 122.404 119.950 0.202 0.000 2.424 126 F HA 0.164 4.527 4.527 -0.273 0.000 0.356 126 F C 0.809 176.726 175.800 0.195 0.000 1.110 126 F CA -0.915 57.182 58.000 0.161 0.000 1.161 126 F CB 0.727 39.806 39.000 0.131 0.000 1.115 126 F HN 0.450 nan 8.300 nan 0.000 0.507 127 E N 6.190 126.600 120.200 0.350 0.000 2.159 127 E HA 0.097 4.283 4.350 -0.274 0.000 0.272 127 E C 0.052 176.799 176.600 0.245 0.000 1.138 127 E CA 0.057 56.613 56.400 0.259 0.000 0.915 127 E CB 0.288 30.094 29.700 0.177 0.000 1.028 127 E HN 0.634 nan 8.360 nan 0.000 0.423 128 R N 0.824 121.504 120.500 0.301 0.000 3.847 128 R HA -0.207 3.969 4.340 -0.274 0.000 0.489 128 R C -0.650 175.833 176.300 0.305 0.000 0.241 128 R CA 1.114 57.410 56.100 0.326 0.000 1.532 128 R CB -1.344 29.128 30.300 0.287 0.000 1.049 128 R HN 0.740 nan 8.270 nan 0.000 0.543 129 S N -1.914 113.959 115.700 0.289 0.000 2.625 129 S HA 0.416 4.722 4.470 -0.274 0.000 0.271 129 S C 0.824 175.440 174.600 0.026 0.000 1.161 129 S CA -0.471 57.836 58.200 0.179 0.000 0.820 129 S CB 1.708 65.149 63.200 0.401 0.000 1.137 129 S HN 0.949 nan 8.310 nan 0.000 0.470 130 V N -0.910 118.860 119.914 -0.241 0.000 2.688 130 V HA -0.140 3.816 4.120 -0.274 0.000 0.256 130 V C 1.690 177.695 176.094 -0.149 0.000 1.084 130 V CA 1.474 63.638 62.300 -0.226 0.000 1.103 130 V CB -1.900 29.663 31.823 -0.433 0.000 0.688 130 V HN 0.848 nan 8.190 nan 0.000 0.480 131 Y N 2.564 122.937 120.300 0.123 0.000 2.206 131 Y HA -0.060 4.325 4.550 -0.275 0.000 0.292 131 Y C 3.078 178.941 175.900 -0.062 0.000 1.123 131 Y CA 1.355 59.471 58.100 0.027 0.000 1.142 131 Y CB -0.842 37.571 38.460 -0.080 0.000 1.006 131 Y HN 0.363 nan 8.280 nan 0.000 0.518 132 S N -0.070 115.733 115.700 0.171 0.000 2.382 132 S HA -0.209 4.097 4.470 -0.274 0.000 0.228 132 S C 1.433 176.236 174.600 0.338 0.000 1.027 132 S CA 1.391 59.713 58.200 0.203 0.000 0.991 132 S CB -0.576 62.921 63.200 0.494 0.000 0.823 132 S HN 0.340 nan 8.310 nan 0.000 0.469 133 D N 1.738 122.321 120.400 0.304 0.000 2.133 133 D HA -0.163 4.312 4.640 -0.274 0.000 0.192 133 D C 2.079 178.524 176.300 0.243 0.000 1.001 133 D CA 1.687 55.858 54.000 0.285 0.000 0.844 133 D CB -0.260 40.669 40.800 0.216 0.000 0.944 133 D HN 0.555 nan 8.370 nan 0.000 0.447 134 R N -1.191 119.351 120.500 0.070 0.000 2.055 134 R HA -0.033 4.142 4.340 -0.274 0.000 0.221 134 R C 2.161 178.394 176.300 -0.113 0.000 1.154 134 R CA 0.695 56.742 56.100 -0.089 0.000 0.975 134 R CB -0.287 29.578 30.300 -0.725 0.000 0.869 134 R HN 0.206 nan 8.270 nan 0.000 0.437 135 Y N -0.005 120.294 120.300 -0.001 0.000 2.519 135 Y HA 0.069 4.455 4.550 -0.274 0.000 0.287 135 Y C 1.851 177.661 175.900 -0.149 0.000 1.128 135 Y CA 0.102 58.155 58.100 -0.077 0.000 1.282 135 Y CB 0.431 38.715 38.460 -0.293 0.000 1.027 135 Y HN 0.106 nan 8.280 nan 0.000 0.551 136 I N -2.149 118.369 120.570 -0.087 0.000 2.900 136 I HA -0.065 3.941 4.170 -0.274 0.000 0.251 136 I C 1.529 177.463 176.117 -0.304 0.000 1.102 136 I CA 1.077 62.189 61.300 -0.313 0.000 1.457 136 I CB -1.134 36.491 38.000 -0.624 0.000 1.285 136 I HN 0.088 nan 8.210 nan 0.000 0.459 137 F N 1.561 121.554 119.950 0.072 0.000 2.164 137 F HA 0.157 4.517 4.527 -0.278 0.000 0.287 137 F C 2.736 178.563 175.800 0.045 0.000 1.086 137 F CA 1.167 59.230 58.000 0.105 0.000 1.249 137 F CB -0.929 38.166 39.000 0.160 0.000 1.059 137 F HN -0.061 nan 8.300 nan 0.000 0.490 138 A N -0.682 122.239 122.820 0.169 0.000 1.902 138 A HA -0.205 3.951 4.320 -0.274 0.000 0.217 138 A C 2.314 179.797 177.584 -0.168 0.000 1.181 138 A CA 2.048 54.069 52.037 -0.025 0.000 0.623 138 A CB -1.269 17.548 19.000 -0.305 0.000 0.818 138 A HN 0.323 nan 8.150 nan 0.000 0.443 139 S N 0.035 115.644 115.700 -0.151 0.000 2.359 139 S HA -0.242 4.064 4.470 -0.274 0.000 0.223 139 S C 2.148 176.575 174.600 -0.289 0.000 1.039 139 S CA 1.737 59.701 58.200 -0.394 0.000 1.042 139 S CB -0.565 62.610 63.200 -0.042 0.000 0.915 139 S HN 0.800 nan 8.310 nan 0.000 0.439 140 N N 0.624 119.255 118.700 -0.116 0.000 2.244 140 N HA -0.053 4.522 4.740 -0.274 0.000 0.183 140 N C 1.884 177.383 175.510 -0.019 0.000 1.016 140 N CA 0.959 53.980 53.050 -0.048 0.000 0.866 140 N CB -0.253 38.241 38.487 0.012 0.000 0.980 140 N HN 0.432 nan 8.380 nan 0.000 0.430 141 L N -0.070 121.151 121.223 -0.002 0.000 2.093 141 L HA -0.150 4.025 4.340 -0.274 0.000 0.208 141 L C 2.484 179.326 176.870 -0.046 0.000 1.085 141 L CA 0.964 55.813 54.840 0.016 0.000 0.755 141 L CB -0.616 41.484 42.059 0.068 0.000 0.904 141 L HN 0.209 nan 8.230 nan 0.000 0.435 142 Y N 1.197 121.306 120.300 -0.319 0.000 2.163 142 Y HA -0.233 4.152 4.550 -0.275 0.000 0.288 142 Y C 2.363 178.082 175.900 -0.301 0.000 1.136 142 Y CA 1.576 59.432 58.100 -0.406 0.000 1.147 142 Y CB -0.237 37.627 38.460 -0.994 0.000 0.987 142 Y HN 0.160 nan 8.280 nan 0.000 0.509 143 E N -0.553 119.339 120.200 -0.513 0.000 2.204 143 E HA -0.132 4.053 4.350 -0.274 0.000 0.195 143 E C 1.755 178.174 176.600 -0.301 0.000 0.990 143 E CA 1.270 57.384 56.400 -0.476 0.000 0.821 143 E CB -0.108 29.431 29.700 -0.268 0.000 0.750 143 E HN 0.333 nan 8.360 nan 0.000 0.477 144 S N 0.116 115.703 115.700 -0.188 0.000 2.605 144 S HA 0.031 4.337 4.470 -0.274 0.000 0.217 144 S C -0.100 174.437 174.600 -0.106 0.000 0.958 144 S CA 0.012 58.149 58.200 -0.105 0.000 0.919 144 S CB 0.092 63.276 63.200 -0.026 0.000 0.780 144 S HN 0.253 nan 8.310 nan 0.000 0.507 145 E N -1.186 118.919 120.200 -0.159 0.000 2.868 145 E HA -0.212 3.973 4.350 -0.274 0.000 0.278 145 E C 0.190 176.766 176.600 -0.040 0.000 1.009 145 E CA 0.480 56.814 56.400 -0.110 0.000 0.856 145 E CB -2.315 27.328 29.700 -0.094 0.000 1.428 145 E HN 0.582 nan 8.360 nan 0.000 0.423 146 C N -0.099 119.190 119.300 -0.018 0.000 2.673 146 C HA 0.236 4.532 4.460 -0.274 0.000 0.264 146 C C 0.977 176.006 174.990 0.065 0.000 1.304 146 C CA 0.129 59.158 59.018 0.017 0.000 1.727 146 C CB -0.380 27.372 27.740 0.021 0.000 1.932 146 C HN 0.330 nan 8.230 nan 0.000 0.563 147 M N 1.739 121.403 119.600 0.107 0.000 2.457 147 M HA 0.302 4.618 4.480 -0.274 0.000 0.300 147 M C -0.697 175.750 176.300 0.246 0.000 1.141 147 M CA -0.229 55.187 55.300 0.193 0.000 0.901 147 M CB 1.982 34.749 32.600 0.279 0.000 1.687 147 M HN 0.236 nan 8.290 nan 0.000 0.449 148 N N 0.972 119.792 118.700 0.200 0.000 2.405 148 N HA 0.188 4.763 4.740 -0.274 0.000 0.269 148 N C 0.396 176.091 175.510 0.308 0.000 1.249 148 N CA -0.351 52.828 53.050 0.214 0.000 0.974 148 N CB 0.476 39.024 38.487 0.100 0.000 1.204 148 N HN 0.461 nan 8.380 nan 0.000 0.565 149 E N -0.435 119.936 120.200 0.284 0.000 2.070 149 E HA -0.167 4.018 4.350 -0.274 0.000 0.197 149 E C 1.562 178.255 176.600 0.154 0.000 1.004 149 E CA 2.024 58.572 56.400 0.248 0.000 0.805 149 E CB -0.946 28.868 29.700 0.190 0.000 0.744 149 E HN 0.757 nan 8.360 nan 0.000 0.451 150 T N 1.227 115.842 114.554 0.102 0.000 2.777 150 T HA -0.103 4.082 4.350 -0.274 0.000 0.266 150 T C 1.817 176.551 174.700 0.056 0.000 1.040 150 T CA 1.218 63.346 62.100 0.047 0.000 1.141 150 T CB -0.166 68.700 68.868 -0.003 0.000 0.868 150 T HN 0.238 nan 8.240 nan 0.000 0.444 151 E N 0.208 120.451 120.200 0.071 0.000 2.070 151 E HA -0.164 4.021 4.350 -0.274 0.000 0.197 151 E C 1.930 178.779 176.600 0.415 0.000 1.004 151 E CA 1.160 57.650 56.400 0.151 0.000 0.805 151 E CB -0.180 29.624 29.700 0.174 0.000 0.744 151 E HN 0.626 nan 8.360 nan 0.000 0.451 152 W N 1.321 122.670 121.300 0.081 0.000 2.388 152 W HA -0.171 4.323 4.660 -0.276 0.000 0.294 152 W C 1.685 178.227 176.519 0.038 0.000 1.212 152 W CA 1.604 58.932 57.345 -0.029 0.000 1.271 152 W CB 0.032 29.175 29.460 -0.528 0.000 1.126 152 W HN 0.074 nan 8.180 nan 0.000 0.535 153 T N 1.545 116.050 114.554 -0.081 0.000 2.777 153 T HA -0.179 4.006 4.350 -0.274 0.000 0.266 153 T C 1.801 176.472 174.700 -0.048 0.000 1.040 153 T CA 1.726 63.726 62.100 -0.167 0.000 1.141 153 T CB -0.511 68.319 68.868 -0.064 0.000 0.868 153 T HN 0.116 nan 8.240 nan 0.000 0.444 154 I N 0.165 120.790 120.570 0.092 0.000 2.163 154 I HA -0.203 3.803 4.170 -0.274 0.000 0.243 154 I C 2.322 178.603 176.117 0.274 0.000 1.085 154 I CA 1.576 62.987 61.300 0.185 0.000 1.347 154 I CB -0.396 37.742 38.000 0.230 0.000 1.044 154 I HN 0.206 nan 8.210 nan 0.000 0.408 155 Y N 1.663 122.101 120.300 0.230 0.000 2.128 155 Y HA -0.344 4.040 4.550 -0.276 0.000 0.284 155 Y C 2.618 178.584 175.900 0.109 0.000 1.154 155 Y CA 1.874 60.065 58.100 0.151 0.000 1.149 155 Y CB -0.344 38.179 38.460 0.106 0.000 0.976 155 Y HN 0.192 nan 8.280 nan 0.000 0.505 156 Q N -0.308 119.377 119.800 -0.192 0.000 2.020 156 Q HA -0.226 3.950 4.340 -0.274 0.000 0.202 156 Q C 2.050 177.978 176.000 -0.119 0.000 0.982 156 Q CA 1.635 57.244 55.803 -0.324 0.000 0.838 156 Q CB -0.405 28.009 28.738 -0.540 0.000 0.899 156 Q HN 0.507 nan 8.270 nan 0.000 0.423 157 D N 0.011 120.378 120.400 -0.055 0.000 2.126 157 D HA -0.236 4.239 4.640 -0.274 0.000 0.190 157 D C 1.477 177.839 176.300 0.105 0.000 1.001 157 D CA 1.548 55.561 54.000 0.023 0.000 0.841 157 D CB -0.383 40.434 40.800 0.029 0.000 0.949 157 D HN 0.378 nan 8.370 nan 0.000 0.446 158 W N 0.664 121.931 121.300 -0.054 0.000 2.338 158 W HA -0.201 4.294 4.660 -0.275 0.000 0.304 158 W C 2.589 179.111 176.519 0.006 0.000 1.212 158 W CA 2.230 59.567 57.345 -0.014 0.000 1.264 158 W CB -0.699 28.729 29.460 -0.054 0.000 1.142 158 W HN 0.181 nan 8.180 nan 0.000 0.512 159 H N -0.034 118.922 119.070 -0.191 0.000 2.326 159 H HA -0.151 4.240 4.556 -0.275 0.000 0.301 159 H C 1.679 176.900 175.328 -0.178 0.000 1.081 159 H CA 2.153 57.978 56.048 -0.373 0.000 1.334 159 H CB -0.400 29.122 29.762 -0.400 0.000 1.385 159 H HN 0.064 nan 8.280 nan 0.000 0.504 160 D N 0.145 120.566 120.400 0.035 0.000 2.103 160 D HA -0.194 4.281 4.640 -0.274 0.000 0.190 160 D C 2.050 178.338 176.300 -0.020 0.000 0.997 160 D CA 1.175 55.194 54.000 0.032 0.000 0.833 160 D CB -0.843 39.959 40.800 0.003 0.000 0.961 160 D HN 0.460 nan 8.370 nan 0.000 0.447 161 W N 1.311 122.497 121.300 -0.190 0.000 2.315 161 W HA -0.225 4.271 4.660 -0.274 0.000 0.323 161 W C 2.373 178.740 176.519 -0.254 0.000 1.233 161 W CA 1.603 58.830 57.345 -0.197 0.000 1.267 161 W CB -0.352 29.006 29.460 -0.170 0.000 1.160 161 W HN -0.152 nan 8.180 nan 0.000 0.474 162 M N 0.677 120.103 119.600 -0.291 0.000 2.108 162 M HA -0.305 4.010 4.480 -0.274 0.000 0.257 162 M C 1.713 177.770 176.300 -0.405 0.000 1.071 162 M CA 1.848 56.860 55.300 -0.480 0.000 1.093 162 M CB -1.754 30.391 32.600 -0.758 0.000 1.345 162 M HN 0.209 nan 8.290 nan 0.000 0.403 163 N N 0.140 118.634 118.700 -0.343 0.000 2.270 163 N HA -0.086 4.490 4.740 -0.274 0.000 0.181 163 N C 1.368 176.790 175.510 -0.146 0.000 1.016 163 N CA 0.831 53.780 53.050 -0.167 0.000 0.870 163 N CB -0.249 38.310 38.487 0.120 0.000 0.979 163 N HN 0.519 nan 8.380 nan 0.000 0.431 164 N N 0.746 119.295 118.700 -0.252 0.000 2.216 164 N HA -0.078 4.497 4.740 -0.274 0.000 0.183 164 N C 1.434 176.674 175.510 -0.451 0.000 1.017 164 N CA 0.790 53.668 53.050 -0.285 0.000 0.861 164 N CB 0.150 38.470 38.487 -0.278 0.000 0.986 164 N HN 0.316 nan 8.380 nan 0.000 0.428 165 Q N -0.182 119.174 119.800 -0.739 0.000 2.096 165 Q HA 0.025 4.201 4.340 -0.274 0.000 0.197 165 Q C 0.433 175.767 176.000 -1.111 0.000 0.964 165 Q CA 1.070 56.214 55.803 -1.098 0.000 0.838 165 Q CB 0.003 27.719 28.738 -1.703 0.000 0.906 165 Q HN 0.385 nan 8.270 nan 0.000 0.444 166 F N -1.117 118.631 119.950 -0.336 0.000 2.790 166 F HA 0.443 4.805 4.527 -0.275 0.000 0.371 166 F C 1.197 176.878 175.800 -0.199 0.000 1.293 166 F CA -0.331 57.526 58.000 -0.238 0.000 1.205 166 F CB 0.759 39.617 39.000 -0.238 0.000 1.047 166 F HN -0.016 nan 8.300 nan 0.000 0.510 167 G N -0.078 108.676 108.800 -0.077 0.000 2.727 167 G HA2 -0.066 3.729 3.960 -0.274 0.000 0.203 167 G HA3 -0.066 3.729 3.960 -0.274 0.000 0.203 167 G C 1.562 176.443 174.900 -0.032 0.000 1.117 167 G CA 0.206 45.279 45.100 -0.046 0.000 0.817 167 G HN 0.232 nan 8.290 nan 0.000 0.553 168 Q N 1.375 121.136 119.800 -0.064 0.000 2.181 168 Q HA -0.112 4.064 4.340 -0.274 0.000 0.205 168 Q C 2.260 178.219 176.000 -0.069 0.000 0.980 168 Q CA 1.922 57.673 55.803 -0.087 0.000 0.862 168 Q CB -1.072 27.610 28.738 -0.094 0.000 0.905 168 Q HN 0.366 nan 8.270 nan 0.000 0.429 169 S N 0.608 116.285 115.700 -0.039 0.000 2.370 169 S HA -0.029 4.276 4.470 -0.274 0.000 0.226 169 S C 1.830 176.447 174.600 0.028 0.000 1.033 169 S CA 0.790 58.986 58.200 -0.007 0.000 1.011 169 S CB -0.123 63.085 63.200 0.013 0.000 0.852 169 S HN 0.475 nan 8.310 nan 0.000 0.457 170 L N 1.199 122.447 121.223 0.041 0.000 2.612 170 L HA 0.245 4.421 4.340 -0.274 0.000 0.230 170 L C 0.395 177.373 176.870 0.179 0.000 1.140 170 L CA 0.038 54.951 54.840 0.122 0.000 0.896 170 L CB -0.213 41.869 42.059 0.039 0.000 1.065 170 L HN 0.302 nan 8.230 nan 0.000 0.447 171 E N 1.194 121.423 120.200 0.049 0.000 2.392 171 E HA 0.174 4.359 4.350 -0.274 0.000 0.264 171 E C -0.465 176.191 176.600 0.094 0.000 1.024 171 E CA -0.138 56.243 56.400 -0.032 0.000 0.903 171 E CB 0.996 30.430 29.700 -0.442 0.000 0.963 171 E HN 0.219 nan 8.360 nan 0.000 0.432 172 L N 3.276 124.682 121.223 0.305 0.000 2.305 172 L HA 0.112 4.287 4.340 -0.274 0.000 0.281 172 L C 0.926 177.897 176.870 0.167 0.000 1.085 172 L CA -0.284 54.711 54.840 0.259 0.000 0.813 172 L CB 0.730 43.005 42.059 0.360 0.000 1.157 172 L HN 0.562 nan 8.230 nan 0.000 0.436 173 D N 2.093 122.508 120.400 0.025 0.000 2.333 173 D HA 0.136 4.612 4.640 -0.274 0.000 0.208 173 D C 0.718 177.005 176.300 -0.021 0.000 0.984 173 D CA 0.466 54.452 54.000 -0.023 0.000 0.873 173 D CB 1.102 41.837 40.800 -0.109 0.000 0.935 173 D HN 0.716 nan 8.370 nan 0.000 0.521 174 G N 0.257 109.077 108.800 0.034 0.000 2.632 174 G HA2 0.527 4.323 3.960 -0.274 0.000 0.292 174 G HA3 0.527 4.323 3.960 -0.274 0.000 0.292 174 G C -1.661 173.362 174.900 0.206 0.000 1.465 174 G CA -0.697 44.497 45.100 0.156 0.000 0.824 174 G HN -0.016 nan 8.290 nan 0.000 0.509 175 I N 0.773 121.478 120.570 0.225 0.000 2.465 175 I HA 0.429 4.435 4.170 -0.274 0.000 0.291 175 I C -0.542 175.594 176.117 0.032 0.000 1.014 175 I CA -0.775 60.584 61.300 0.099 0.000 1.093 175 I CB 2.244 40.194 38.000 -0.083 0.000 1.267 175 I HN 0.230 nan 8.210 nan 0.000 0.431 176 I N 6.348 126.962 120.570 0.073 0.000 2.312 176 I HA 0.174 4.180 4.170 -0.274 0.000 0.290 176 I C -0.962 175.175 176.117 0.033 0.000 1.008 176 I CA -0.678 60.614 61.300 -0.013 0.000 1.226 176 I CB 0.872 38.931 38.000 0.098 0.000 1.371 176 I HN 0.435 nan 8.210 nan 0.000 0.468 177 Y N 8.034 128.217 120.300 -0.194 0.000 2.385 177 Y HA 0.445 4.827 4.550 -0.281 0.000 0.341 177 Y C -0.697 175.095 175.900 -0.181 0.000 0.965 177 Y CA -1.422 56.580 58.100 -0.164 0.000 1.180 177 Y CB 0.660 38.998 38.460 -0.202 0.000 1.139 177 Y HN 0.364 nan 8.280 nan 0.000 0.502 178 L N 7.203 128.343 121.223 -0.138 0.000 2.312 178 L HA 0.294 4.470 4.340 -0.274 0.000 0.287 178 L C 0.152 176.728 176.870 -0.490 0.000 1.091 178 L CA -0.107 54.538 54.840 -0.326 0.000 0.846 178 L CB 0.539 42.491 42.059 -0.178 0.000 1.219 178 L HN 0.568 nan 8.230 nan 0.000 0.439 179 Q N 3.187 122.552 119.800 -0.725 0.000 2.296 179 Q HA 0.654 4.829 4.340 -0.274 0.000 0.257 179 Q C -0.934 174.880 176.000 -0.311 0.000 0.942 179 Q CA -0.393 54.974 55.803 -0.726 0.000 0.939 179 Q CB 1.602 29.843 28.738 -0.828 0.000 1.198 179 Q HN 0.760 nan 8.270 nan 0.000 0.429 180 A N 2.607 125.337 122.820 -0.150 0.000 2.556 180 A HA 0.637 4.792 4.320 -0.274 0.000 0.294 180 A C -0.447 177.056 177.584 -0.135 0.000 1.091 180 A CA -0.650 51.317 52.037 -0.116 0.000 0.704 180 A CB 1.451 20.399 19.000 -0.087 0.000 1.300 180 A HN 0.785 nan 8.150 nan 0.000 0.406 181 T N -0.371 114.067 114.554 -0.193 0.000 2.898 181 T HA 0.410 4.596 4.350 -0.274 0.000 0.301 181 T C -1.842 172.672 174.700 -0.310 0.000 1.049 181 T CA -1.012 60.890 62.100 -0.329 0.000 1.095 181 T CB 0.605 69.343 68.868 -0.216 0.000 0.976 181 T HN 0.263 nan 8.240 nan 0.000 0.539 182 P HA -0.147 nan 4.420 nan 0.000 0.216 182 P C 1.410 178.598 177.300 -0.185 0.000 1.154 182 P CA 1.326 64.301 63.100 -0.208 0.000 0.865 182 P CB 0.072 31.674 31.700 -0.163 0.000 0.789 183 E N -1.330 118.732 120.200 -0.230 0.000 2.110 183 E HA -0.126 4.060 4.350 -0.274 0.000 0.193 183 E C 1.943 178.265 176.600 -0.464 0.000 0.988 183 E CA 1.438 57.614 56.400 -0.373 0.000 0.804 183 E CB -0.574 28.938 29.700 -0.314 0.000 0.745 183 E HN 0.239 nan 8.360 nan 0.000 0.458 184 T N 0.406 114.821 114.554 -0.232 0.000 2.684 184 T HA -0.215 3.970 4.350 -0.274 0.000 0.267 184 T C 2.069 176.737 174.700 -0.052 0.000 1.036 184 T CA 1.282 63.318 62.100 -0.107 0.000 1.148 184 T CB -0.452 68.376 68.868 -0.067 0.000 0.863 184 T HN 0.317 nan 8.240 nan 0.000 0.436 185 C N 0.800 120.067 119.300 -0.055 0.000 2.429 185 C HA 0.022 4.317 4.460 -0.274 0.000 0.277 185 C C 2.654 177.668 174.990 0.040 0.000 1.262 185 C CA 0.278 59.306 59.018 0.017 0.000 1.733 185 C CB -1.382 26.370 27.740 0.020 0.000 2.010 185 C HN 0.510 nan 8.230 nan 0.000 0.483 186 L N 0.314 121.516 121.223 -0.035 0.000 2.046 186 L HA -0.179 3.997 4.340 -0.274 0.000 0.208 186 L C 2.425 179.373 176.870 0.129 0.000 1.077 186 L CA 2.026 56.875 54.840 0.015 0.000 0.747 186 L CB -0.799 41.214 42.059 -0.076 0.000 0.896 186 L HN 0.494 nan 8.230 nan 0.000 0.432 187 H N -1.391 117.723 119.070 0.074 0.000 2.395 187 H HA -0.020 4.372 4.556 -0.274 0.000 0.299 187 H C 2.211 177.627 175.328 0.147 0.000 1.070 187 H CA 0.920 57.023 56.048 0.093 0.000 1.356 187 H CB 0.063 29.849 29.762 0.041 0.000 1.401 187 H HN 0.290 nan 8.280 nan 0.000 0.524 188 R N 0.394 121.029 120.500 0.225 0.000 2.115 188 R HA -0.056 4.120 4.340 -0.274 0.000 0.226 188 R C 2.128 178.529 176.300 0.167 0.000 1.100 188 R CA 0.854 57.063 56.100 0.182 0.000 0.980 188 R CB -0.065 30.328 30.300 0.156 0.000 0.875 188 R HN 0.318 nan 8.270 nan 0.000 0.445 189 I N -0.319 120.355 120.570 0.174 0.000 2.179 189 I HA -0.347 3.659 4.170 -0.274 0.000 0.242 189 I C 2.173 178.389 176.117 0.165 0.000 1.088 189 I CA 1.467 62.863 61.300 0.159 0.000 1.357 189 I CB -0.343 37.758 38.000 0.167 0.000 1.051 189 I HN 0.133 nan 8.210 nan 0.000 0.409 190 Y N 1.383 121.738 120.300 0.093 0.000 2.114 190 Y HA -0.289 4.096 4.550 -0.276 0.000 0.282 190 Y C 2.345 178.277 175.900 0.054 0.000 1.165 190 Y CA 1.776 59.919 58.100 0.073 0.000 1.148 190 Y CB -0.100 38.413 38.460 0.089 0.000 0.972 190 Y HN 0.038 nan 8.280 nan 0.000 0.504 191 L N -0.411 120.904 121.223 0.154 0.000 2.109 191 L HA -0.167 4.008 4.340 -0.274 0.000 0.207 191 L C 2.534 179.410 176.870 0.010 0.000 1.086 191 L CA 1.540 56.422 54.840 0.071 0.000 0.760 191 L CB -0.568 41.566 42.059 0.124 0.000 0.910 191 L HN 0.113 nan 8.230 nan 0.000 0.437 192 R N 1.160 121.679 120.500 0.032 0.000 2.152 192 R HA -0.096 4.079 4.340 -0.274 0.000 0.232 192 R C 1.325 177.611 176.300 -0.023 0.000 1.117 192 R CA 1.071 57.182 56.100 0.018 0.000 0.981 192 R CB -0.307 30.020 30.300 0.046 0.000 0.870 192 R HN 0.357 nan 8.270 nan 0.000 0.451 193 G N 0.945 109.705 108.800 -0.067 0.000 2.221 193 G HA2 -0.343 3.453 3.960 -0.274 0.000 0.265 193 G HA3 -0.343 3.453 3.960 -0.274 0.000 0.265 193 G C -0.554 174.294 174.900 -0.087 0.000 1.041 193 G CA 0.433 45.462 45.100 -0.119 0.000 0.807 193 G HN 0.396 nan 8.290 nan 0.000 0.502 194 R N -0.364 120.102 120.500 -0.058 0.000 2.248 194 R HA 0.257 4.432 4.340 -0.274 0.000 0.328 194 R C 1.415 177.655 176.300 -0.100 0.000 1.067 194 R CA 0.068 56.131 56.100 -0.061 0.000 0.924 194 R CB 0.179 30.465 30.300 -0.023 0.000 1.013 194 R HN 0.435 nan 8.270 nan 0.000 0.454 195 N N 1.435 120.061 118.700 -0.123 0.000 2.289 195 N HA -0.151 4.424 4.740 -0.274 0.000 0.184 195 N C 0.768 176.170 175.510 -0.181 0.000 1.016 195 N CA 0.654 53.624 53.050 -0.133 0.000 0.872 195 N CB 0.220 38.637 38.487 -0.116 0.000 0.973 195 N HN 0.492 nan 8.380 nan 0.000 0.433 196 E N 0.586 120.607 120.200 -0.298 0.000 2.502 196 E HA -0.039 4.146 4.350 -0.274 0.000 0.194 196 E C 0.632 177.057 176.600 -0.292 0.000 1.062 196 E CA 0.543 56.651 56.400 -0.488 0.000 0.867 196 E CB 0.264 29.207 29.700 -1.262 0.000 0.888 196 E HN 0.496 nan 8.360 nan 0.000 0.510 197 E N -0.244 119.873 120.200 -0.138 0.000 2.489 197 E HA 0.019 4.205 4.350 -0.274 0.000 0.204 197 E C 1.300 177.910 176.600 0.017 0.000 1.006 197 E CA -0.139 56.250 56.400 -0.019 0.000 0.936 197 E CB 0.465 30.188 29.700 0.038 0.000 1.002 197 E HN 0.015 nan 8.360 nan 0.000 0.488 198 Q N -0.408 119.388 119.800 -0.006 0.000 2.364 198 Q HA -0.036 4.140 4.340 -0.274 0.000 0.207 198 Q C 1.865 177.898 176.000 0.054 0.000 0.970 198 Q CA 0.956 56.787 55.803 0.047 0.000 0.888 198 Q CB -0.185 28.569 28.738 0.026 0.000 0.951 198 Q HN 0.276 nan 8.270 nan 0.000 0.469 199 G N 0.211 109.021 108.800 0.017 0.000 2.920 199 G HA2 0.049 3.845 3.960 -0.274 0.000 0.208 199 G HA3 0.049 3.845 3.960 -0.274 0.000 0.208 199 G C 0.617 175.531 174.900 0.022 0.000 1.159 199 G CA -0.358 44.751 45.100 0.015 0.000 0.784 199 G HN 0.231 nan 8.290 nan 0.000 0.535 200 I N 3.111 123.708 120.570 0.045 0.000 2.581 200 I HA 0.108 4.114 4.170 -0.274 0.000 0.285 200 I C -1.596 174.583 176.117 0.104 0.000 1.129 200 I CA -1.401 59.940 61.300 0.068 0.000 1.397 200 I CB 0.927 39.010 38.000 0.138 0.000 1.399 200 I HN 0.029 nan 8.210 nan 0.000 0.537 201 P HA 0.060 nan 4.420 nan 0.000 0.277 201 P C 0.516 177.903 177.300 0.145 0.000 1.240 201 P CA -0.603 62.561 63.100 0.107 0.000 0.798 201 P CB 1.419 33.172 31.700 0.087 0.000 0.979 202 L N 1.953 123.231 121.223 0.092 0.000 2.079 202 L HA -0.172 4.004 4.340 -0.274 0.000 0.210 202 L C 2.294 179.211 176.870 0.078 0.000 1.081 202 L CA 1.878 56.758 54.840 0.066 0.000 0.752 202 L CB -1.316 40.756 42.059 0.021 0.000 0.896 202 L HN 0.545 nan 8.230 nan 0.000 0.433 203 E N -1.806 118.446 120.200 0.086 0.000 2.118 203 E HA -0.312 3.874 4.350 -0.274 0.000 0.195 203 E C 2.184 178.857 176.600 0.122 0.000 0.992 203 E CA 1.481 57.930 56.400 0.082 0.000 0.804 203 E CB -0.278 29.463 29.700 0.067 0.000 0.741 203 E HN 0.632 nan 8.360 nan 0.000 0.458 204 Y N 1.075 121.399 120.300 0.040 0.000 2.145 204 Y HA -0.181 4.206 4.550 -0.271 0.000 0.286 204 Y C 1.968 177.916 175.900 0.081 0.000 1.145 204 Y CA 1.575 59.708 58.100 0.056 0.000 1.148 204 Y CB -0.356 38.143 38.460 0.065 0.000 0.981 204 Y HN -0.007 nan 8.280 nan 0.000 0.507 205 L N 0.094 121.319 121.223 0.003 0.000 2.083 205 L HA -0.220 3.955 4.340 -0.274 0.000 0.209 205 L C 2.354 179.210 176.870 -0.023 0.000 1.083 205 L CA 1.770 56.570 54.840 -0.066 0.000 0.752 205 L CB -0.577 41.502 42.059 0.033 0.000 0.899 205 L HN 0.285 nan 8.230 nan 0.000 0.433 206 E N 0.217 120.429 120.200 0.020 0.000 2.051 206 E HA -0.236 3.950 4.350 -0.274 0.000 0.192 206 E C 2.200 178.873 176.600 0.121 0.000 0.991 206 E CA 1.230 57.679 56.400 0.081 0.000 0.799 206 E CB 0.007 29.744 29.700 0.061 0.000 0.748 206 E HN 0.402 nan 8.360 nan 0.000 0.449 207 K N 0.580 121.000 120.400 0.032 0.000 2.009 207 K HA -0.154 4.001 4.320 -0.274 0.000 0.210 207 K C 2.195 178.817 176.600 0.036 0.000 1.049 207 K CA 1.238 57.536 56.287 0.019 0.000 0.929 207 K CB -0.208 32.271 32.500 -0.036 0.000 0.714 207 K HN 0.112 nan 8.250 nan 0.000 0.440 208 L N -0.167 121.001 121.223 -0.091 0.000 2.131 208 L HA -0.197 3.979 4.340 -0.274 0.000 0.210 208 L C 2.556 179.559 176.870 0.221 0.000 1.092 208 L CA 1.237 56.056 54.840 -0.035 0.000 0.759 208 L CB -0.616 41.330 42.059 -0.189 0.000 0.903 208 L HN 0.313 nan 8.230 nan 0.000 0.435 209 H N -0.507 118.617 119.070 0.090 0.000 2.293 209 H HA -0.267 4.122 4.556 -0.278 0.000 0.300 209 H C 2.202 177.636 175.328 0.176 0.000 1.082 209 H CA 2.087 58.212 56.048 0.127 0.000 1.308 209 H CB -0.337 29.469 29.762 0.074 0.000 1.375 209 H HN 0.256 nan 8.280 nan 0.000 0.495 210 Y N 1.496 121.840 120.300 0.073 0.000 2.069 210 Y HA -0.311 4.078 4.550 -0.267 0.000 0.278 210 Y C 2.359 178.262 175.900 0.006 0.000 1.175 210 Y CA 2.418 60.533 58.100 0.025 0.000 1.134 210 Y CB -0.154 38.334 38.460 0.047 0.000 0.965 210 Y HN 0.162 nan 8.280 nan 0.000 0.498 211 K N -1.262 119.248 120.400 0.184 0.000 2.057 211 K HA -0.228 3.927 4.320 -0.274 0.000 0.207 211 K C 1.826 178.416 176.600 -0.018 0.000 1.049 211 K CA 1.897 58.229 56.287 0.076 0.000 0.931 211 K CB -0.416 32.097 32.500 0.022 0.000 0.714 211 K HN 0.477 nan 8.250 nan 0.000 0.440 212 H N 0.728 119.756 119.070 -0.070 0.000 2.353 212 H HA -0.060 4.329 4.556 -0.280 0.000 0.300 212 H C 2.080 177.180 175.328 -0.381 0.000 1.090 212 H CA 1.371 57.313 56.048 -0.175 0.000 1.327 212 H CB 0.188 29.850 29.762 -0.167 0.000 1.383 212 H HN 0.162 nan 8.280 nan 0.000 0.508 213 E N -0.118 119.941 120.200 -0.234 0.000 2.051 213 E HA -0.176 4.009 4.350 -0.274 0.000 0.192 213 E C 2.443 178.908 176.600 -0.226 0.000 0.991 213 E CA 1.118 57.346 56.400 -0.287 0.000 0.799 213 E CB -0.429 29.084 29.700 -0.312 0.000 0.748 213 E HN 0.312 nan 8.360 nan 0.000 0.449 214 S N 0.146 115.724 115.700 -0.203 0.000 2.368 214 S HA -0.166 4.140 4.470 -0.274 0.000 0.225 214 S C 1.670 176.277 174.600 0.012 0.000 1.030 214 S CA 1.381 59.517 58.200 -0.106 0.000 0.999 214 S CB -0.277 62.817 63.200 -0.177 0.000 0.844 214 S HN 0.438 nan 8.310 nan 0.000 0.459 215 W N 1.577 122.744 121.300 -0.222 0.000 2.408 215 W HA 0.156 4.676 4.660 -0.233 0.000 0.311 215 W C 1.742 178.112 176.519 -0.249 0.000 1.190 215 W CA 1.178 58.387 57.345 -0.228 0.000 1.321 215 W CB -0.718 28.590 29.460 -0.254 0.000 1.143 215 W HN 0.322 nan 8.180 nan 0.000 0.501 216 L N -0.396 120.559 121.223 -0.447 0.000 2.463 216 L HA 0.046 4.222 4.340 -0.274 0.000 0.219 216 L C 2.012 178.640 176.870 -0.403 0.000 1.088 216 L CA 0.095 54.520 54.840 -0.691 0.000 0.849 216 L CB -0.389 41.026 42.059 -1.074 0.000 1.012 216 L HN 0.034 nan 8.230 nan 0.000 0.468 217 L N -1.499 119.518 121.223 -0.344 0.000 2.453 217 L HA 0.111 4.286 4.340 -0.274 0.000 0.190 217 L C 2.492 179.163 176.870 -0.331 0.000 1.093 217 L CA 1.103 55.750 54.840 -0.323 0.000 0.834 217 L CB -0.282 41.543 42.059 -0.391 0.000 1.090 217 L HN 0.103 nan 8.230 nan 0.000 0.489 218 H N 0.797 119.805 119.070 -0.103 0.000 2.512 218 H HA 0.182 4.582 4.556 -0.260 0.000 0.279 218 H C 0.328 175.615 175.328 -0.068 0.000 0.999 218 H CA 0.600 56.600 56.048 -0.081 0.000 1.283 218 H CB 0.053 29.757 29.762 -0.095 0.000 1.421 218 H HN 0.253 nan 8.280 nan 0.000 0.554 219 R N 0.159 120.663 120.500 0.006 0.000 3.641 219 R HA -0.151 4.025 4.340 -0.274 0.000 0.286 219 R C 0.742 177.063 176.300 0.035 0.000 1.153 219 R CA 0.924 57.027 56.100 0.004 0.000 0.775 219 R CB -2.671 27.611 30.300 -0.030 0.000 1.215 219 R HN 0.499 nan 8.270 nan 0.000 0.474 220 T N -2.665 111.919 114.554 0.050 0.000 3.060 220 T HA 0.184 4.370 4.350 -0.274 0.000 0.249 220 T C 0.802 175.521 174.700 0.033 0.000 1.079 220 T CA -0.198 61.924 62.100 0.036 0.000 1.013 220 T CB 0.399 69.283 68.868 0.027 0.000 0.975 220 T HN 0.292 nan 8.240 nan 0.000 0.518 221 L N 1.870 123.117 121.223 0.039 0.000 2.313 221 L HA 0.448 4.623 4.340 -0.274 0.000 0.282 221 L C -0.147 176.691 176.870 -0.053 0.000 1.092 221 L CA -0.529 54.316 54.840 0.008 0.000 0.831 221 L CB 0.594 42.654 42.059 0.001 0.000 1.159 221 L HN -0.047 nan 8.230 nan 0.000 0.442 222 K N 3.187 123.552 120.400 -0.057 0.000 2.227 222 K HA 0.361 4.516 4.320 -0.274 0.000 0.280 222 K C -0.081 176.402 176.600 -0.194 0.000 1.041 222 K CA -0.276 55.959 56.287 -0.087 0.000 0.905 222 K CB 1.063 33.550 32.500 -0.022 0.000 1.068 222 K HN 0.747 nan 8.250 nan 0.000 0.470 223 T N -1.189 113.195 114.554 -0.283 0.000 2.919 223 T HA 0.234 4.420 4.350 -0.274 0.000 0.282 223 T C 0.714 175.351 174.700 -0.105 0.000 1.020 223 T CA -0.814 61.018 62.100 -0.447 0.000 0.994 223 T CB 1.111 69.610 68.868 -0.615 0.000 1.180 223 T HN 0.491 nan 8.240 nan 0.000 0.566 224 N N -0.802 117.897 118.700 -0.002 0.000 2.398 224 N HA 0.134 4.710 4.740 -0.274 0.000 0.188 224 N C -0.968 174.226 175.510 -0.527 0.000 1.122 224 N CA 0.103 52.977 53.050 -0.294 0.000 0.866 224 N CB 0.016 38.231 38.487 -0.454 0.000 0.970 224 N HN 0.496 nan 8.380 nan 0.000 0.462 225 F N 0.150 120.128 119.950 0.045 0.000 2.443 225 F HA 0.302 4.666 4.527 -0.272 0.000 0.369 225 F C 0.592 176.352 175.800 -0.067 0.000 1.090 225 F CA -0.982 57.057 58.000 0.065 0.000 1.129 225 F CB 1.295 40.374 39.000 0.130 0.000 1.367 225 F HN -0.226 nan 8.300 nan 0.000 0.465 226 D N 0.445 120.914 120.400 0.116 0.000 2.218 226 D HA -0.242 4.234 4.640 -0.274 0.000 0.204 226 D C 2.092 178.422 176.300 0.051 0.000 0.976 226 D CA 1.547 55.578 54.000 0.050 0.000 0.853 226 D CB -0.265 40.566 40.800 0.052 0.000 0.939 226 D HN 0.683 nan 8.370 nan 0.000 0.481 227 Y N 0.537 120.874 120.300 0.061 0.000 2.256 227 Y HA -0.120 4.265 4.550 -0.275 0.000 0.288 227 Y C 1.699 177.609 175.900 0.016 0.000 1.155 227 Y CA 0.895 59.019 58.100 0.039 0.000 1.203 227 Y CB -0.758 37.735 38.460 0.054 0.000 0.980 227 Y HN -0.034 nan 8.280 nan 0.000 0.530 228 L N 0.563 121.250 121.223 -0.894 0.000 2.261 228 L HA -0.230 3.946 4.340 -0.274 0.000 0.216 228 L C 2.605 179.320 176.870 -0.259 0.000 1.114 228 L CA 1.378 55.795 54.840 -0.705 0.000 0.777 228 L CB -0.592 41.086 42.059 -0.635 0.000 0.910 228 L HN 0.429 nan 8.230 nan 0.000 0.440 229 Q N -0.542 119.167 119.800 -0.152 0.000 2.224 229 Q HA -0.167 4.009 4.340 -0.274 0.000 0.203 229 Q C 1.965 177.939 176.000 -0.044 0.000 0.970 229 Q CA 0.905 56.666 55.803 -0.070 0.000 0.865 229 Q CB 0.132 28.848 28.738 -0.038 0.000 0.922 229 Q HN 0.503 nan 8.270 nan 0.000 0.445 230 E N 0.323 120.508 120.200 -0.024 0.000 2.051 230 E HA -0.037 4.148 4.350 -0.274 0.000 0.189 230 E C 0.666 177.269 176.600 0.006 0.000 0.979 230 E CA 0.175 56.581 56.400 0.009 0.000 0.803 230 E CB -0.155 29.575 29.700 0.049 0.000 0.761 230 E HN 0.058 nan 8.360 nan 0.000 0.451 231 V N 4.789 124.704 119.914 0.002 0.000 2.800 231 V HA -0.137 3.819 4.120 -0.274 0.000 0.299 231 V C -2.126 173.982 176.094 0.023 0.000 1.151 231 V CA -0.121 62.191 62.300 0.020 0.000 1.297 231 V CB -0.890 30.918 31.823 -0.026 0.000 0.835 231 V HN 0.094 nan 8.190 nan 0.000 0.484 232 P HA 0.364 nan 4.420 nan 0.000 0.268 232 P C -0.408 177.030 177.300 0.230 0.000 1.205 232 P CA 0.035 63.235 63.100 0.166 0.000 0.771 232 P CB 0.503 32.323 31.700 0.199 0.000 0.858 233 I N 2.766 123.404 120.570 0.115 0.000 2.466 233 I HA 0.271 4.276 4.170 -0.274 0.000 0.289 233 I C -0.553 175.408 176.117 -0.260 0.000 1.026 233 I CA -1.025 60.232 61.300 -0.072 0.000 1.078 233 I CB 1.916 39.823 38.000 -0.156 0.000 1.249 233 I HN 0.138 nan 8.210 nan 0.000 0.429 234 L N 6.611 127.457 121.223 -0.629 0.000 2.264 234 L HA 0.446 4.622 4.340 -0.274 0.000 0.287 234 L C -0.164 176.493 176.870 -0.355 0.000 1.039 234 L CA 0.396 54.812 54.840 -0.706 0.000 0.829 234 L CB 1.094 42.356 42.059 -1.328 0.000 1.211 234 L HN 0.507 nan 8.230 nan 0.000 0.427 235 T N 6.825 121.237 114.554 -0.236 0.000 2.728 235 T HA 0.461 4.647 4.350 -0.274 0.000 0.296 235 T C -0.072 174.475 174.700 -0.256 0.000 0.940 235 T CA -0.080 61.896 62.100 -0.206 0.000 1.013 235 T CB 0.154 68.939 68.868 -0.139 0.000 0.912 235 T HN 0.410 nan 8.240 nan 0.000 0.484 236 L N 3.375 124.405 121.223 -0.322 0.000 2.305 236 L HA 0.390 4.566 4.340 -0.274 0.000 0.284 236 L C 0.397 177.061 176.870 -0.343 0.000 1.013 236 L CA -0.973 53.687 54.840 -0.300 0.000 0.819 236 L CB 1.418 43.288 42.059 -0.315 0.000 1.227 236 L HN 0.539 nan 8.230 nan 0.000 0.417 237 D N 3.147 123.383 120.400 -0.274 0.000 2.339 237 D HA 0.119 4.595 4.640 -0.274 0.000 0.256 237 D C 0.415 176.536 176.300 -0.298 0.000 1.214 237 D CA -0.020 53.822 54.000 -0.265 0.000 0.877 237 D CB 1.669 42.353 40.800 -0.194 0.000 1.111 237 D HN 0.352 nan 8.370 nan 0.000 0.478 238 V N 1.795 121.506 119.914 -0.338 0.000 3.006 238 V HA 0.235 4.191 4.120 -0.274 0.000 0.357 238 V C 1.254 177.125 176.094 -0.372 0.000 1.377 238 V CA -0.600 61.411 62.300 -0.482 0.000 1.198 238 V CB 0.058 31.552 31.823 -0.548 0.000 1.216 238 V HN 0.340 nan 8.190 nan 0.000 0.520 239 N N 1.158 119.712 118.700 -0.244 0.000 2.244 239 N HA -0.038 4.538 4.740 -0.274 0.000 0.183 239 N C 0.861 176.287 175.510 -0.139 0.000 1.016 239 N CA 0.924 53.878 53.050 -0.159 0.000 0.866 239 N CB 0.187 38.601 38.487 -0.122 0.000 0.980 239 N HN 0.572 nan 8.380 nan 0.000 0.430 240 E N 1.189 121.287 120.200 -0.170 0.000 2.376 240 E HA 0.034 4.219 4.350 -0.274 0.000 0.254 240 E C -0.258 176.262 176.600 -0.133 0.000 1.213 240 E CA -0.350 55.977 56.400 -0.122 0.000 0.945 240 E CB 0.167 29.800 29.700 -0.111 0.000 1.057 240 E HN 0.039 nan 8.360 nan 0.000 0.479 241 D N 0.242 120.615 120.400 -0.045 0.000 2.450 241 D HA -0.062 4.413 4.640 -0.274 0.000 0.247 241 D C 0.767 177.090 176.300 0.038 0.000 1.162 241 D CA 0.224 54.243 54.000 0.031 0.000 0.879 241 D CB 0.214 41.055 40.800 0.069 0.000 1.163 241 D HN 0.276 nan 8.370 nan 0.000 0.472 242 F N 2.650 122.651 119.950 0.085 0.000 2.192 242 F HA -0.237 4.122 4.527 -0.281 0.000 0.301 242 F C 2.371 178.304 175.800 0.222 0.000 1.079 242 F CA 1.491 59.573 58.000 0.136 0.000 1.303 242 F CB 0.005 39.084 39.000 0.132 0.000 1.024 242 F HN 0.506 nan 8.300 nan 0.000 0.494 243 K N -0.665 119.957 120.400 0.372 0.000 2.283 243 K HA -0.122 4.034 4.320 -0.274 0.000 0.202 243 K C 0.794 177.547 176.600 0.255 0.000 1.048 243 K CA 1.773 58.282 56.287 0.371 0.000 0.948 243 K CB -0.233 32.407 32.500 0.234 0.000 0.742 243 K HN 0.154 nan 8.250 nan 0.000 0.458 244 D N 1.254 121.732 120.400 0.130 0.000 2.349 244 D HA 0.017 4.493 4.640 -0.274 0.000 0.214 244 D C 0.599 176.870 176.300 -0.049 0.000 1.063 244 D CA 0.491 54.503 54.000 0.020 0.000 0.847 244 D CB 0.569 41.376 40.800 0.010 0.000 0.933 244 D HN 0.542 nan 8.370 nan 0.000 0.513 245 K N -0.357 120.026 120.400 -0.029 0.000 2.614 245 K HA -0.010 4.145 4.320 -0.274 0.000 0.198 245 K C 1.263 177.863 176.600 -0.001 0.000 1.338 245 K CA -0.271 55.976 56.287 -0.067 0.000 1.066 245 K CB -0.920 31.541 32.500 -0.064 0.000 1.119 245 K HN 0.073 nan 8.250 nan 0.000 0.609 246 Y N 2.576 122.967 120.300 0.151 0.000 2.333 246 Y HA -0.086 4.295 4.550 -0.280 0.000 0.290 246 Y C 2.059 178.045 175.900 0.143 0.000 1.144 246 Y CA 1.251 59.477 58.100 0.210 0.000 1.228 246 Y CB -0.355 38.234 38.460 0.214 0.000 0.985 246 Y HN 0.086 nan 8.280 nan 0.000 0.542 247 E N 0.939 120.924 120.200 -0.358 0.000 2.072 247 E HA -0.124 4.061 4.350 -0.274 0.000 0.190 247 E C 1.912 178.498 176.600 -0.023 0.000 0.982 247 E CA 1.350 57.647 56.400 -0.171 0.000 0.803 247 E CB -0.831 28.679 29.700 -0.316 0.000 0.755 247 E HN 0.532 nan 8.360 nan 0.000 0.453 248 S N 1.271 116.947 115.700 -0.039 0.000 2.382 248 S HA -0.073 4.232 4.470 -0.274 0.000 0.228 248 S C 1.956 176.599 174.600 0.071 0.000 1.027 248 S CA 0.813 59.018 58.200 0.009 0.000 0.991 248 S CB -0.191 62.998 63.200 -0.019 0.000 0.823 248 S HN 0.060 nan 8.310 nan 0.000 0.469 249 L N 1.437 122.734 121.223 0.123 0.000 2.017 249 L HA -0.016 4.159 4.340 -0.274 0.000 0.208 249 L C 2.445 179.480 176.870 0.274 0.000 1.073 249 L CA 1.258 56.229 54.840 0.219 0.000 0.745 249 L CB -1.332 40.948 42.059 0.368 0.000 0.894 249 L HN 0.157 nan 8.230 nan 0.000 0.432 250 V N -0.437 119.632 119.914 0.258 0.000 2.332 250 V HA -0.320 3.636 4.120 -0.274 0.000 0.248 250 V C 2.598 178.827 176.094 0.225 0.000 1.055 250 V CA 1.842 64.285 62.300 0.238 0.000 1.038 250 V CB -0.460 31.487 31.823 0.207 0.000 0.651 250 V HN 0.552 nan 8.190 nan 0.000 0.450 251 E N 0.089 120.386 120.200 0.161 0.000 2.097 251 E HA -0.290 3.896 4.350 -0.274 0.000 0.196 251 E C 2.247 178.938 176.600 0.151 0.000 1.000 251 E CA 1.648 58.127 56.400 0.132 0.000 0.804 251 E CB -0.048 29.700 29.700 0.080 0.000 0.740 251 E HN 0.585 nan 8.360 nan 0.000 0.454 252 K N -0.184 120.304 120.400 0.147 0.000 2.217 252 K HA -0.057 4.099 4.320 -0.274 0.000 0.202 252 K C 2.102 178.828 176.600 0.209 0.000 1.051 252 K CA 0.848 57.219 56.287 0.140 0.000 0.952 252 K CB 0.205 32.753 32.500 0.081 0.000 0.736 252 K HN 0.039 nan 8.250 nan 0.000 0.453 253 V N 1.874 121.944 119.914 0.260 0.000 2.323 253 V HA -0.231 3.725 4.120 -0.274 0.000 0.244 253 V C 2.012 178.328 176.094 0.370 0.000 1.041 253 V CA 1.632 64.134 62.300 0.337 0.000 1.025 253 V CB -0.318 31.697 31.823 0.320 0.000 0.656 253 V HN 0.267 nan 8.190 nan 0.000 0.451 254 K N 0.082 120.702 120.400 0.367 0.000 2.032 254 K HA -0.286 3.869 4.320 -0.274 0.000 0.209 254 K C 2.202 178.951 176.600 0.248 0.000 1.048 254 K CA 2.073 58.577 56.287 0.361 0.000 0.927 254 K CB -0.243 32.440 32.500 0.306 0.000 0.712 254 K HN 0.580 nan 8.250 nan 0.000 0.441 255 E N 0.500 120.829 120.200 0.214 0.000 2.118 255 E HA -0.215 3.971 4.350 -0.274 0.000 0.195 255 E C 1.813 178.530 176.600 0.195 0.000 0.992 255 E CA 1.063 57.565 56.400 0.170 0.000 0.804 255 E CB -0.154 29.633 29.700 0.143 0.000 0.741 255 E HN 0.346 nan 8.360 nan 0.000 0.458 256 F N 0.632 120.631 119.950 0.082 0.000 2.163 256 F HA -0.070 4.430 4.527 -0.046 0.000 0.297 256 F C 1.815 177.643 175.800 0.046 0.000 1.094 256 F CA 0.954 58.989 58.000 0.058 0.000 1.290 256 F CB 0.016 39.054 39.000 0.064 0.000 1.017 256 F HN -0.004 nan 8.300 nan 0.000 0.483 257 L N 0.319 121.516 121.223 -0.042 0.000 1.989 257 L HA -0.269 3.906 4.340 -0.274 0.000 0.211 257 L C 2.824 179.618 176.870 -0.127 0.000 1.071 257 L CA 1.721 56.465 54.840 -0.160 0.000 0.749 257 L CB -1.096 40.974 42.059 0.019 0.000 0.890 257 L HN 0.337 nan 8.230 nan 0.000 0.431 258 S N -1.106 114.588 115.700 -0.009 0.000 2.420 258 S HA -0.211 4.095 4.470 -0.274 0.000 0.237 258 S C 1.916 176.489 174.600 -0.045 0.000 1.023 258 S CA 1.626 59.825 58.200 -0.002 0.000 0.991 258 S CB -1.025 62.203 63.200 0.046 0.000 0.792 258 S HN 0.633 nan 8.310 nan 0.000 0.488 259 T N 0.002 114.505 114.554 -0.084 0.000 3.023 259 T HA 0.269 4.455 4.350 -0.274 0.000 0.266 259 T C 0.903 175.519 174.700 -0.140 0.000 1.093 259 T CA -0.016 62.031 62.100 -0.089 0.000 1.129 259 T CB -0.678 68.151 68.868 -0.065 0.000 0.899 259 T HN 0.377 nan 8.240 nan 0.000 0.491 260 L N 0.000 121.088 121.223 -0.225 0.000 2.949 260 L HA 0.000 4.176 4.340 -0.274 0.000 0.249 260 L CA 0.000 54.707 54.840 -0.222 0.000 0.813 260 L CB 0.000 41.870 42.059 -0.315 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502