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 2zif_1_B DATA FIRST_RESID 21 DATA SEQUENCE VHRLHVGDAR EVLASFPEAS VHLVVTSPPY WTLXXXXXXX XXXGHIEDYE DATA SEQUENCE AFLDELDRVW REVFRLLVPG GRLVIVVGDV AVARRRFGRH LVFPLHADIQ DATA SEQUENCE VRCRKLGFDN LNPIIWHKHT XXXXXXXXXX XXXXXPYEPG AIIKTEIEYI DATA SEQUENCE LMQRKPGGYR KPTQEQREKS RLPKEDFHRF FRQIWDDIPG EXXXXXXAPF DATA SEQUENCE PLELAERLVR MFSFVGDVVL DPFAGTGTTL IAAARWGRRA LGVELVPRYA DATA SEQUENCE QLAKERFARE VPGFSLEVLD GATH 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 175.952 176.094 -0.236 0.000 1.182 21 V CA 0.000 62.181 62.300 -0.199 0.000 1.235 21 V CB 0.000 31.778 31.823 -0.074 0.000 1.184 22 H N 3.909 123.015 119.070 0.060 0.000 2.476 22 H HA 0.810 5.366 4.556 -0.000 0.000 0.328 22 H C -0.169 175.108 175.328 -0.085 0.000 1.073 22 H CA -0.656 55.402 56.048 0.017 0.000 1.229 22 H CB 1.432 31.225 29.762 0.051 0.000 1.432 22 H HN 0.524 nan 8.280 nan 0.000 0.477 23 R N 2.554 123.084 120.500 0.050 0.000 2.750 23 R HA 0.497 4.837 4.340 -0.000 0.000 0.281 23 R C -1.367 174.919 176.300 -0.024 0.000 0.972 23 R CA -0.971 55.097 56.100 -0.052 0.000 0.912 23 R CB 2.395 32.646 30.300 -0.082 0.000 1.187 23 R HN 0.424 nan 8.270 nan 0.000 0.464 24 L N 3.426 124.590 121.223 -0.099 0.000 2.372 24 L HA 0.421 4.761 4.340 -0.000 0.000 0.273 24 L C -0.857 175.977 176.870 -0.060 0.000 0.989 24 L CA -0.661 54.178 54.840 -0.002 0.000 0.841 24 L CB 1.166 43.225 42.059 0.001 0.000 1.225 24 L HN 0.709 nan 8.230 nan 0.000 0.414 25 H N 4.504 123.633 119.070 0.098 0.000 2.604 25 H HA 0.204 4.760 4.556 -0.000 0.000 0.306 25 H C -0.439 174.932 175.328 0.072 0.000 1.075 25 H CA -0.516 55.591 56.048 0.098 0.000 1.357 25 H CB 1.983 31.838 29.762 0.154 0.000 1.426 25 H HN 0.280 nan 8.280 nan 0.000 0.470 26 V N 4.112 124.103 119.914 0.128 0.000 2.389 26 V HA 0.437 4.557 4.120 -0.000 0.000 0.264 26 V C 0.882 177.028 176.094 0.087 0.000 1.049 26 V CA 0.224 62.579 62.300 0.093 0.000 0.932 26 V CB 0.610 32.466 31.823 0.054 0.000 1.011 26 V HN 1.074 nan 8.190 nan 0.000 0.475 27 G N 4.071 112.919 108.800 0.079 0.000 2.323 27 G HA2 0.278 4.238 3.960 -0.000 0.000 0.291 27 G HA3 0.278 4.238 3.960 -0.000 0.000 0.291 27 G C -1.702 173.222 174.900 0.040 0.000 1.278 27 G CA -0.724 44.406 45.100 0.049 0.000 0.860 27 G HN 0.611 nan 8.290 nan 0.000 0.504 28 D N 0.152 120.558 120.400 0.010 0.000 2.295 28 D HA 0.576 5.215 4.640 -0.000 0.000 0.248 28 D C 1.448 177.721 176.300 -0.045 0.000 1.154 28 D CA 0.652 54.655 54.000 0.006 0.000 0.857 28 D CB 1.456 42.254 40.800 -0.003 0.000 1.117 28 D HN 0.710 nan 8.370 nan 0.000 0.468 29 A N 5.173 127.963 122.820 -0.051 0.000 1.940 29 A HA -0.294 4.026 4.320 -0.000 0.000 0.221 29 A C 2.201 179.687 177.584 -0.162 0.000 1.190 29 A CA 1.322 53.262 52.037 -0.162 0.000 0.647 29 A CB -0.466 18.341 19.000 -0.323 0.000 0.821 29 A HN 0.630 nan 8.150 nan 0.000 0.457 30 R N 0.035 120.466 120.500 -0.114 0.000 2.062 30 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 30 R C 2.005 178.225 176.300 -0.133 0.000 1.136 30 R CA 2.127 58.157 56.100 -0.116 0.000 0.948 30 R CB -0.743 29.504 30.300 -0.088 0.000 0.845 30 R HN 0.768 nan 8.270 nan 0.000 0.430 31 E N -0.315 119.814 120.200 -0.119 0.000 2.031 31 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 31 E C 2.038 178.512 176.600 -0.210 0.000 0.994 31 E CA 1.517 57.839 56.400 -0.131 0.000 0.800 31 E CB -0.108 29.538 29.700 -0.090 0.000 0.752 31 E HN 0.070 nan 8.360 nan 0.000 0.447 32 V N 1.773 121.544 119.914 -0.240 0.000 2.332 32 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 32 V C 2.317 177.945 176.094 -0.777 0.000 1.055 32 V CA 1.527 63.583 62.300 -0.406 0.000 1.038 32 V CB -0.502 31.147 31.823 -0.290 0.000 0.651 32 V HN 0.282 nan 8.190 nan 0.000 0.450 33 L N 0.123 121.000 121.223 -0.577 0.000 2.201 33 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 33 L C 2.697 179.297 176.870 -0.451 0.000 1.105 33 L CA 1.216 55.697 54.840 -0.599 0.000 0.775 33 L CB -0.858 41.086 42.059 -0.192 0.000 0.913 33 L HN 0.374 nan 8.230 nan 0.000 0.440 34 A N 0.472 123.102 122.820 -0.317 0.000 2.024 34 A HA -0.200 4.119 4.320 -0.000 0.000 0.220 34 A C 2.487 179.954 177.584 -0.194 0.000 1.164 34 A CA 1.943 53.865 52.037 -0.191 0.000 0.643 34 A CB -0.471 18.443 19.000 -0.143 0.000 0.806 34 A HN 0.544 nan 8.150 nan 0.000 0.451 35 S N -1.208 114.295 115.700 -0.329 0.000 2.496 35 S HA 0.178 4.648 4.470 -0.000 0.000 0.224 35 S C 0.329 174.890 174.600 -0.065 0.000 0.996 35 S CA -0.328 57.743 58.200 -0.215 0.000 0.927 35 S CB -0.410 62.647 63.200 -0.238 0.000 0.774 35 S HN 0.178 nan 8.310 nan 0.000 0.524 36 F N 4.084 123.993 119.950 -0.068 0.000 2.459 36 F HA 0.460 4.987 4.527 -0.000 0.000 0.346 36 F C -1.883 173.896 175.800 -0.035 0.000 1.128 36 F CA -3.250 54.716 58.000 -0.057 0.000 1.268 36 F CB -0.437 38.521 39.000 -0.070 0.000 1.161 36 F HN 0.036 nan 8.300 nan 0.000 0.583 37 P HA 0.043 nan 4.420 nan 0.000 0.275 37 P C -0.303 177.033 177.300 0.061 0.000 1.228 37 P CA -0.399 62.752 63.100 0.084 0.000 0.786 37 P CB 0.839 32.571 31.700 0.053 0.000 0.927 38 E N 2.365 122.588 120.200 0.038 0.000 2.438 38 E HA 0.156 4.506 4.350 -0.000 0.000 0.261 38 E C 0.301 176.897 176.600 -0.007 0.000 1.103 38 E CA 0.178 56.590 56.400 0.020 0.000 0.959 38 E CB -0.016 29.694 29.700 0.016 0.000 0.958 38 E HN 0.584 nan 8.360 nan 0.000 0.447 39 A N 2.380 125.180 122.820 -0.034 0.000 2.748 39 A HA -0.223 4.097 4.320 -0.000 0.000 0.297 39 A C 0.808 178.339 177.584 -0.089 0.000 1.508 39 A CA 1.350 53.349 52.037 -0.063 0.000 0.799 39 A CB -2.442 16.533 19.000 -0.042 0.000 1.011 39 A HN 0.728 nan 8.150 nan 0.000 0.500 40 S N -2.482 113.157 115.700 -0.103 0.000 2.578 40 S HA 0.524 4.994 4.470 -0.000 0.000 0.231 40 S C 0.175 174.616 174.600 -0.266 0.000 0.994 40 S CA 0.335 58.447 58.200 -0.148 0.000 0.956 40 S CB 0.380 63.529 63.200 -0.084 0.000 0.870 40 S HN 1.041 nan 8.310 nan 0.000 0.494 41 V N 2.506 122.254 119.914 -0.277 0.000 2.604 41 V HA 0.444 4.564 4.120 -0.000 0.000 0.305 41 V C 0.356 176.252 176.094 -0.330 0.000 1.043 41 V CA -0.784 61.352 62.300 -0.273 0.000 0.888 41 V CB 1.683 33.459 31.823 -0.078 0.000 0.995 41 V HN 0.382 nan 8.190 nan 0.000 0.429 42 H N 3.246 122.349 119.070 0.056 0.000 2.516 42 H HA 0.407 4.963 4.556 -0.000 0.000 0.284 42 H C 0.033 175.401 175.328 0.067 0.000 0.999 42 H CA 0.458 56.550 56.048 0.072 0.000 1.303 42 H CB 1.410 31.236 29.762 0.107 0.000 1.452 42 H HN 0.277 nan 8.280 nan 0.000 0.530 43 L N 1.100 122.423 121.223 0.165 0.000 2.493 43 L HA 0.378 4.718 4.340 -0.000 0.000 0.265 43 L C -1.585 175.336 176.870 0.085 0.000 0.954 43 L CA -0.620 54.287 54.840 0.113 0.000 0.844 43 L CB 2.757 44.891 42.059 0.125 0.000 1.302 43 L HN -0.213 nan 8.230 nan 0.000 0.405 44 V N 5.029 124.977 119.914 0.057 0.000 2.409 44 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 44 V C -0.395 175.725 176.094 0.043 0.000 1.020 44 V CA -0.498 61.844 62.300 0.070 0.000 0.848 44 V CB 2.023 33.899 31.823 0.087 0.000 0.990 44 V HN 0.458 nan 8.190 nan 0.000 0.430 45 V N 4.372 124.332 119.914 0.077 0.000 2.487 45 V HA 0.827 4.947 4.120 -0.000 0.000 0.298 45 V C -0.032 176.178 176.094 0.194 0.000 1.028 45 V CA -0.106 62.229 62.300 0.059 0.000 0.860 45 V CB 1.844 33.665 31.823 -0.004 0.000 0.991 45 V HN 0.963 nan 8.190 nan 0.000 0.427 46 T N 2.581 117.284 114.554 0.249 0.000 2.718 46 T HA 0.529 4.879 4.350 -0.000 0.000 0.306 46 T C -1.602 173.392 174.700 0.490 0.000 1.485 46 T CA -0.323 62.042 62.100 0.441 0.000 0.997 46 T CB 2.066 71.221 68.868 0.477 0.000 1.504 46 T HN 0.643 nan 8.240 nan 0.000 0.497 47 S N 2.673 118.682 115.700 0.514 0.000 2.707 47 S HA 0.678 5.148 4.470 -0.000 0.000 0.303 47 S C -2.716 172.064 174.600 0.300 0.000 1.132 47 S CA -1.317 57.125 58.200 0.403 0.000 1.046 47 S CB 1.347 64.751 63.200 0.339 0.000 1.004 47 S HN 0.634 nan 8.310 nan 0.000 0.483 48 P HA 0.215 nan 4.420 nan 0.000 0.269 48 P C -2.636 174.643 177.300 -0.035 0.000 1.217 48 P CA -1.011 62.074 63.100 -0.026 0.000 0.783 48 P CB -0.610 31.215 31.700 0.209 0.000 0.898 49 P HA 0.007 nan 4.420 nan 0.000 0.269 49 P C -0.082 177.350 177.300 0.221 0.000 1.215 49 P CA -0.123 62.993 63.100 0.026 0.000 0.780 49 P CB 0.315 31.997 31.700 -0.030 0.000 0.898 50 Y N 2.295 122.621 120.300 0.043 0.000 2.881 50 Y HA -0.094 4.455 4.550 -0.000 0.000 0.335 50 Y C 0.234 176.096 175.900 -0.064 0.000 1.263 50 Y CA -0.650 57.461 58.100 0.018 0.000 1.572 50 Y CB 0.279 38.737 38.460 -0.003 0.000 1.237 50 Y HN 0.457 nan 8.280 nan 0.000 0.568 51 W N 9.135 130.273 121.300 -0.269 0.000 2.291 51 W HA 0.365 5.025 4.660 0.000 0.000 0.312 51 W C -1.603 174.477 176.519 -0.733 0.000 1.061 51 W CA -0.749 56.161 57.345 -0.723 0.000 1.296 51 W CB 1.307 30.435 29.460 -0.553 0.000 1.223 51 W HN 0.523 nan 8.180 nan 0.000 0.421 52 T N 6.955 120.661 114.554 -1.414 0.000 2.861 52 T HA 0.398 4.748 4.350 -0.000 0.000 0.287 52 T C -0.051 173.759 174.700 -1.483 0.000 1.003 52 T CA -0.670 60.580 62.100 -1.417 0.000 0.977 52 T CB 1.681 69.932 68.868 -1.028 0.000 0.996 52 T HN 0.439 nan 8.240 nan 0.000 0.448 65 H N 0.846 120.016 119.070 0.167 0.000 2.470 65 H HA 0.243 4.799 4.556 -0.000 0.000 0.289 65 H C 2.650 178.173 175.328 0.324 0.000 1.033 65 H CA 1.060 57.251 56.048 0.239 0.000 1.331 65 H CB 0.342 30.266 29.762 0.270 0.000 1.414 65 H HN 0.261 nan 8.280 nan 0.000 0.545 66 I N 0.778 121.593 120.570 0.409 0.000 2.361 66 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 66 I C 2.144 178.446 176.117 0.308 0.000 1.133 66 I CA 1.063 62.614 61.300 0.419 0.000 1.413 66 I CB -0.085 38.090 38.000 0.291 0.000 1.073 66 I HN 0.268 nan 8.210 nan 0.000 0.424 67 E N 0.846 121.165 120.200 0.199 0.000 2.028 67 E HA -0.212 4.137 4.350 -0.000 0.000 0.191 67 E C 1.725 178.394 176.600 0.115 0.000 0.988 67 E CA 1.297 57.767 56.400 0.117 0.000 0.799 67 E CB -0.096 29.647 29.700 0.072 0.000 0.755 67 E HN 0.477 nan 8.360 nan 0.000 0.447 68 D N 0.209 120.719 120.400 0.184 0.000 2.158 68 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 68 D C 1.844 178.207 176.300 0.105 0.000 0.995 68 D CA 1.187 55.339 54.000 0.252 0.000 0.846 68 D CB -0.250 40.822 40.800 0.453 0.000 0.941 68 D HN 0.191 nan 8.370 nan 0.000 0.456 69 Y N 2.180 122.424 120.300 -0.094 0.000 2.109 69 Y HA -0.152 4.398 4.550 -0.000 0.000 0.285 69 Y C 2.283 177.989 175.900 -0.322 0.000 1.131 69 Y CA 1.389 59.172 58.100 -0.528 0.000 1.121 69 Y CB -0.164 38.109 38.460 -0.311 0.000 0.987 69 Y HN -0.181 nan 8.280 nan 0.000 0.495 70 E N 0.339 120.441 120.200 -0.164 0.000 2.118 70 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 70 E C 2.328 178.789 176.600 -0.232 0.000 0.992 70 E CA 1.168 57.433 56.400 -0.224 0.000 0.804 70 E CB -0.612 29.062 29.700 -0.043 0.000 0.741 70 E HN 0.581 nan 8.360 nan 0.000 0.458 71 A N 1.030 123.759 122.820 -0.150 0.000 1.898 71 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 71 A C 2.022 179.509 177.584 -0.162 0.000 1.181 71 A CA 1.056 53.024 52.037 -0.115 0.000 0.620 71 A CB -0.726 18.254 19.000 -0.033 0.000 0.819 71 A HN 0.269 nan 8.150 nan 0.000 0.442 72 F N 0.836 120.544 119.950 -0.403 0.000 2.134 72 F HA -0.142 4.385 4.527 0.000 0.000 0.299 72 F C 1.844 177.385 175.800 -0.431 0.000 1.097 72 F CA 1.507 59.236 58.000 -0.452 0.000 1.264 72 F CB -0.410 38.105 39.000 -0.807 0.000 1.001 72 F HN 0.139 nan 8.300 nan 0.000 0.479 73 L N -0.091 120.742 121.223 -0.650 0.000 2.042 73 L HA -0.241 4.098 4.340 -0.000 0.000 0.210 73 L C 2.206 178.812 176.870 -0.441 0.000 1.076 73 L CA 1.566 56.040 54.840 -0.609 0.000 0.749 73 L CB -0.884 40.863 42.059 -0.519 0.000 0.893 73 L HN 0.078 nan 8.230 nan 0.000 0.432 74 D N -0.052 120.149 120.400 -0.331 0.000 2.144 74 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 74 D C 2.107 178.248 176.300 -0.266 0.000 0.984 74 D CA 1.085 54.943 54.000 -0.236 0.000 0.834 74 D CB 0.000 40.702 40.800 -0.163 0.000 0.955 74 D HN 0.412 nan 8.370 nan 0.000 0.465 75 E N 0.263 120.272 120.200 -0.318 0.000 2.051 75 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 75 E C 2.398 178.739 176.600 -0.433 0.000 0.991 75 E CA 0.425 56.645 56.400 -0.301 0.000 0.799 75 E CB -0.080 29.471 29.700 -0.249 0.000 0.748 75 E HN 0.245 nan 8.360 nan 0.000 0.449 76 L N 1.316 122.141 121.223 -0.664 0.000 2.079 76 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 76 L C 1.969 178.214 176.870 -1.041 0.000 1.081 76 L CA 0.932 55.229 54.840 -0.905 0.000 0.752 76 L CB -0.478 41.065 42.059 -0.861 0.000 0.896 76 L HN 0.129 nan 8.230 nan 0.000 0.433 77 D N 0.175 120.251 120.400 -0.540 0.000 2.178 77 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 77 D C 2.282 178.463 176.300 -0.199 0.000 0.980 77 D CA 1.057 54.908 54.000 -0.248 0.000 0.842 77 D CB -0.076 40.669 40.800 -0.091 0.000 0.948 77 D HN 0.267 nan 8.370 nan 0.000 0.472 78 R N -0.044 120.312 120.500 -0.240 0.000 2.189 78 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 78 R C 2.149 178.357 176.300 -0.154 0.000 1.092 78 R CA 0.330 56.337 56.100 -0.155 0.000 0.989 78 R CB 0.115 30.327 30.300 -0.146 0.000 0.876 78 R HN 0.098 nan 8.270 nan 0.000 0.457 79 V N -1.280 118.457 119.914 -0.295 0.000 2.500 79 V HA -0.105 4.015 4.120 -0.000 0.000 0.243 79 V C 1.622 177.726 176.094 0.017 0.000 1.039 79 V CA 1.078 63.232 62.300 -0.243 0.000 1.053 79 V CB -0.390 31.180 31.823 -0.423 0.000 0.695 79 V HN 0.413 nan 8.190 nan 0.000 0.463 80 W N 0.281 121.644 121.300 0.105 0.000 2.363 80 W HA -0.119 4.541 4.660 -0.000 0.000 0.296 80 W C 2.719 179.400 176.519 0.270 0.000 1.212 80 W CA 0.359 57.823 57.345 0.198 0.000 1.260 80 W CB -0.339 29.227 29.460 0.177 0.000 1.131 80 W HN 0.070 nan 8.180 nan 0.000 0.530 81 R N 0.572 121.263 120.500 0.319 0.000 2.091 81 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 81 R C 1.995 178.409 176.300 0.190 0.000 1.136 81 R CA 1.471 57.686 56.100 0.191 0.000 0.959 81 R CB -0.419 29.919 30.300 0.062 0.000 0.856 81 R HN 0.150 nan 8.270 nan 0.000 0.437 82 E N 0.228 120.514 120.200 0.142 0.000 2.106 82 E HA -0.111 4.238 4.350 -0.000 0.000 0.192 82 E C 2.176 178.882 176.600 0.177 0.000 0.984 82 E CA 0.866 57.331 56.400 0.109 0.000 0.806 82 E CB -0.207 29.512 29.700 0.032 0.000 0.750 82 E HN 0.128 nan 8.360 nan 0.000 0.458 83 V N 1.164 121.241 119.914 0.271 0.000 2.295 83 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 83 V C 2.186 178.459 176.094 0.298 0.000 1.049 83 V CA 1.768 64.254 62.300 0.310 0.000 1.024 83 V CB -0.661 31.429 31.823 0.445 0.000 0.648 83 V HN 0.143 nan 8.190 nan 0.000 0.447 84 F N 0.678 120.755 119.950 0.211 0.000 2.202 84 F HA -0.165 4.362 4.527 -0.000 0.000 0.301 84 F C 2.577 178.334 175.800 -0.072 0.000 1.082 84 F CA 1.812 59.760 58.000 -0.087 0.000 1.313 84 F CB -0.178 38.544 39.000 -0.463 0.000 1.024 84 F HN -0.083 nan 8.300 nan 0.000 0.495 85 R N -0.148 120.446 120.500 0.156 0.000 2.080 85 R HA -0.037 4.303 4.340 -0.000 0.000 0.222 85 R C 2.006 178.313 176.300 0.011 0.000 1.107 85 R CA 0.971 57.120 56.100 0.082 0.000 0.980 85 R CB -0.535 29.829 30.300 0.105 0.000 0.879 85 R HN 0.297 nan 8.270 nan 0.000 0.439 86 L N 1.088 122.340 121.223 0.048 0.000 2.275 86 L HA -0.031 4.309 4.340 -0.000 0.000 0.215 86 L C 0.609 177.463 176.870 -0.027 0.000 1.119 86 L CA 0.741 55.605 54.840 0.039 0.000 0.790 86 L CB -0.547 41.575 42.059 0.106 0.000 0.919 86 L HN 0.049 nan 8.230 nan 0.000 0.443 87 L N -0.349 120.839 121.223 -0.059 0.000 2.349 87 L HA 0.218 4.558 4.340 -0.000 0.000 0.275 87 L C 0.131 176.915 176.870 -0.144 0.000 1.115 87 L CA -0.248 54.533 54.840 -0.098 0.000 0.820 87 L CB 1.068 43.075 42.059 -0.088 0.000 1.135 87 L HN -0.057 nan 8.230 nan 0.000 0.445 88 V N 3.148 122.996 119.914 -0.109 0.000 2.775 88 V HA 0.475 4.595 4.120 -0.000 0.000 0.299 88 V C -2.255 173.802 176.094 -0.062 0.000 1.062 88 V CA -1.989 60.269 62.300 -0.070 0.000 1.063 88 V CB 0.280 32.100 31.823 -0.004 0.000 0.994 88 V HN 0.717 nan 8.190 nan 0.000 0.483 89 P HA 0.231 nan 4.420 nan 0.000 0.261 89 P C 1.023 178.321 177.300 -0.003 0.000 1.173 89 P CA 1.995 65.062 63.100 -0.054 0.000 0.760 89 P CB 0.501 32.191 31.700 -0.015 0.000 0.783 90 G N 1.857 110.642 108.800 -0.025 0.000 2.225 90 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.254 90 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.254 90 G C 0.666 175.582 174.900 0.027 0.000 0.988 90 G CA -0.124 44.976 45.100 0.001 0.000 0.625 90 G HN 0.886 nan 8.290 nan 0.000 0.527 91 G N -0.164 108.652 108.800 0.025 0.000 2.616 91 G HA2 0.710 4.670 3.960 -0.000 0.000 0.268 91 G HA3 0.710 4.670 3.960 -0.000 0.000 0.268 91 G C 0.135 175.044 174.900 0.015 0.000 1.213 91 G CA 0.212 45.343 45.100 0.051 0.000 0.926 91 G HN 1.250 nan 8.290 nan 0.000 0.523 92 R N -1.464 119.039 120.500 0.006 0.000 2.764 92 R HA 0.630 4.970 4.340 -0.000 0.000 0.270 92 R C -1.898 174.360 176.300 -0.070 0.000 1.014 92 R CA -1.042 55.029 56.100 -0.048 0.000 0.904 92 R CB 1.484 31.675 30.300 -0.181 0.000 1.236 92 R HN 0.491 nan 8.270 nan 0.000 0.466 93 L N 1.912 123.038 121.223 -0.162 0.000 2.276 93 L HA 0.459 4.799 4.340 -0.000 0.000 0.286 93 L C -1.393 175.281 176.870 -0.326 0.000 1.024 93 L CA -0.523 54.173 54.840 -0.240 0.000 0.826 93 L CB 1.815 43.609 42.059 -0.441 0.000 1.211 93 L HN 0.532 nan 8.230 nan 0.000 0.422 94 V N 7.040 126.816 119.914 -0.231 0.000 2.370 94 V HA 0.485 4.605 4.120 -0.000 0.000 0.283 94 V C 0.071 176.058 176.094 -0.178 0.000 1.023 94 V CA -0.337 61.819 62.300 -0.239 0.000 0.857 94 V CB 1.399 33.102 31.823 -0.201 0.000 0.985 94 V HN 0.609 nan 8.190 nan 0.000 0.443 95 I N 5.730 126.179 120.570 -0.203 0.000 2.410 95 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 95 I C -0.263 175.854 176.117 0.000 0.000 1.009 95 I CA -0.960 60.277 61.300 -0.105 0.000 1.111 95 I CB 2.102 39.938 38.000 -0.274 0.000 1.262 95 I HN 0.495 nan 8.210 nan 0.000 0.443 96 V N 5.931 125.914 119.914 0.115 0.000 2.348 96 V HA 0.717 4.836 4.120 -0.000 0.000 0.270 96 V C -0.244 176.018 176.094 0.280 0.000 1.037 96 V CA -0.411 61.995 62.300 0.178 0.000 0.872 96 V CB 0.919 32.856 31.823 0.189 0.000 1.002 96 V HN 0.454 nan 8.190 nan 0.000 0.464 97 V N 2.456 122.545 119.914 0.292 0.000 2.841 97 V HA 0.981 5.101 4.120 -0.000 0.000 0.310 97 V C 0.530 176.861 176.094 0.395 0.000 1.090 97 V CA -0.212 62.288 62.300 0.334 0.000 0.930 97 V CB 1.401 33.415 31.823 0.317 0.000 1.014 97 V HN 1.071 nan 8.190 nan 0.000 0.425 98 G N 0.577 109.590 108.800 0.354 0.000 2.416 98 G HA2 0.598 4.558 3.960 -0.000 0.000 0.329 98 G HA3 0.598 4.558 3.960 -0.000 0.000 0.329 98 G C -1.142 173.982 174.900 0.375 0.000 1.173 98 G CA -0.511 44.788 45.100 0.332 0.000 0.929 98 G HN 0.672 nan 8.290 nan 0.000 0.475 99 D N 0.607 121.257 120.400 0.416 0.000 2.424 99 D HA 0.165 4.805 4.640 -0.000 0.000 0.244 99 D C 0.528 177.027 176.300 0.331 0.000 1.134 99 D CA 0.054 54.288 54.000 0.389 0.000 0.881 99 D CB 1.839 42.874 40.800 0.392 0.000 1.191 99 D HN 0.052 nan 8.370 nan 0.000 0.445 100 V N 2.261 122.402 119.914 0.379 0.000 2.381 100 V HA 0.315 4.435 4.120 -0.000 0.000 0.257 100 V C 0.643 176.916 176.094 0.299 0.000 1.057 100 V CA -0.593 61.917 62.300 0.351 0.000 1.013 100 V CB 0.096 32.184 31.823 0.442 0.000 1.069 100 V HN 0.598 nan 8.190 nan 0.000 0.484 101 A N 4.617 127.568 122.820 0.217 0.000 2.276 101 A HA 0.599 4.919 4.320 -0.000 0.000 0.300 101 A C 0.029 177.699 177.584 0.142 0.000 1.235 101 A CA -0.287 51.855 52.037 0.175 0.000 0.867 101 A CB 1.218 20.340 19.000 0.203 0.000 1.137 101 A HN 0.872 nan 8.150 nan 0.000 0.527 102 V N 3.812 123.791 119.914 0.109 0.000 2.666 102 V HA 0.519 4.639 4.120 -0.000 0.000 0.306 102 V C 0.693 176.818 176.094 0.051 0.000 1.156 102 V CA 0.222 62.559 62.300 0.063 0.000 1.274 102 V CB -0.256 31.585 31.823 0.030 0.000 1.536 102 V HN 1.189 nan 8.190 nan 0.000 0.640 103 A N 1.993 124.887 122.820 0.124 0.000 2.483 103 A HA 0.544 4.864 4.320 -0.000 0.000 0.238 103 A C 1.428 179.071 177.584 0.098 0.000 1.070 103 A CA 0.261 52.403 52.037 0.175 0.000 0.770 103 A CB 0.101 19.373 19.000 0.453 0.000 1.008 103 A HN 0.756 nan 8.150 nan 0.000 0.497 104 R N -0.786 119.770 120.500 0.094 0.000 4.024 104 R HA -0.207 4.133 4.340 -0.000 0.000 0.391 104 R C 1.123 177.440 176.300 0.028 0.000 1.157 104 R CA 1.829 57.964 56.100 0.057 0.000 1.215 104 R CB -1.253 29.071 30.300 0.039 0.000 1.738 104 R HN 0.945 nan 8.270 nan 0.000 0.566 105 R N 0.285 120.799 120.500 0.023 0.000 1.730 105 R HA 0.076 4.416 4.340 -0.000 0.000 0.133 105 R C 1.950 178.252 176.300 0.003 0.000 0.773 105 R CA 1.418 57.516 56.100 -0.002 0.000 1.633 105 R CB -0.680 29.603 30.300 -0.028 0.000 0.594 105 R HN 0.074 nan 8.270 nan 0.000 0.666 106 R N -0.273 120.221 120.500 -0.010 0.000 2.235 106 R HA -0.109 4.231 4.340 -0.000 0.000 0.222 106 R C 1.033 177.392 176.300 0.098 0.000 1.095 106 R CA 1.789 57.909 56.100 0.033 0.000 0.863 106 R CB -1.081 29.203 30.300 -0.026 0.000 0.824 106 R HN 0.195 nan 8.270 nan 0.000 0.432 107 F N -1.103 118.838 119.950 -0.015 0.000 2.188 107 F HA 0.277 4.803 4.527 -0.000 0.000 0.279 107 F C 1.448 177.244 175.800 -0.007 0.000 1.210 107 F CA 0.705 58.703 58.000 -0.002 0.000 1.200 107 F CB 0.229 39.224 39.000 -0.009 0.000 1.552 107 F HN 0.227 nan 8.300 nan 0.000 0.507 108 G N 1.169 109.842 108.800 -0.212 0.000 3.949 108 G HA2 0.383 4.343 3.960 -0.000 0.000 0.295 108 G HA3 0.383 4.343 3.960 -0.000 0.000 0.295 108 G C -0.853 174.121 174.900 0.124 0.000 1.286 108 G CA -0.461 44.579 45.100 -0.099 0.000 1.171 108 G HN 0.633 nan 8.290 nan 0.000 0.586 109 R N -1.405 119.226 120.500 0.218 0.000 2.710 109 R HA 0.487 4.827 4.340 -0.000 0.000 0.270 109 R C -1.490 174.882 176.300 0.121 0.000 1.021 109 R CA -1.011 55.193 56.100 0.173 0.000 0.889 109 R CB 0.919 31.333 30.300 0.191 0.000 1.243 109 R HN 0.133 nan 8.270 nan 0.000 0.464 110 H N 2.846 121.932 119.070 0.026 0.000 2.525 110 H HA 0.687 5.243 4.556 -0.000 0.000 0.339 110 H C -0.459 174.852 175.328 -0.029 0.000 1.109 110 H CA -0.156 55.892 56.048 -0.000 0.000 1.352 110 H CB 1.091 30.851 29.762 -0.002 0.000 1.461 110 H HN 0.709 nan 8.280 nan 0.000 0.533 111 L N 1.661 122.368 121.223 -0.859 0.000 2.838 111 L HA 0.711 5.051 4.340 -0.000 0.000 0.266 111 L C -1.939 174.612 176.870 -0.533 0.000 1.040 111 L CA -1.235 53.163 54.840 -0.737 0.000 0.906 111 L CB 1.584 43.374 42.059 -0.448 0.000 1.501 111 L HN 0.484 nan 8.230 nan 0.000 0.407 112 V N 0.765 120.454 119.914 -0.373 0.000 2.638 112 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 112 V C -0.837 175.144 176.094 -0.188 0.000 1.052 112 V CA -0.217 61.997 62.300 -0.143 0.000 0.885 112 V CB 1.818 33.647 31.823 0.010 0.000 0.999 112 V HN 0.569 nan 8.190 nan 0.000 0.424 113 F N 6.108 126.031 119.950 -0.044 0.000 2.444 113 F HA 0.360 4.887 4.527 -0.000 0.000 0.360 113 F C -1.437 174.385 175.800 0.037 0.000 1.106 113 F CA -1.930 55.992 58.000 -0.130 0.000 1.170 113 F CB 1.403 40.270 39.000 -0.222 0.000 1.113 113 F HN 0.325 nan 8.300 nan 0.000 0.521 114 P HA -0.011 nan 4.420 nan 0.000 0.232 114 P C 1.355 178.757 177.300 0.170 0.000 1.738 114 P CA 0.395 63.586 63.100 0.151 0.000 0.948 114 P CB 0.008 31.720 31.700 0.019 0.000 1.943 115 L N 1.220 122.645 121.223 0.337 0.000 2.034 115 L HA -0.259 4.081 4.340 -0.000 0.000 0.217 115 L C 2.844 179.787 176.870 0.121 0.000 1.077 115 L CA 2.122 57.160 54.840 0.330 0.000 0.769 115 L CB -0.792 41.509 42.059 0.403 0.000 0.890 115 L HN 0.385 nan 8.230 nan 0.000 0.435 116 H N -0.765 118.306 119.070 0.002 0.000 2.387 116 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 116 H C 1.925 177.142 175.328 -0.184 0.000 1.090 116 H CA 1.370 57.321 56.048 -0.163 0.000 1.332 116 H CB -0.343 29.085 29.762 -0.557 0.000 1.386 116 H HN 0.405 nan 8.280 nan 0.000 0.516 117 A N 1.703 123.804 122.820 -1.199 0.000 1.897 117 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 117 A C 2.178 179.574 177.584 -0.313 0.000 1.181 117 A CA 1.377 52.933 52.037 -0.801 0.000 0.620 117 A CB -0.317 18.298 19.000 -0.642 0.000 0.821 117 A HN 0.422 nan 8.150 nan 0.000 0.443 118 D N -0.012 120.286 120.400 -0.170 0.000 2.144 118 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 118 D C 1.867 178.115 176.300 -0.086 0.000 0.984 118 D CA 1.176 55.131 54.000 -0.074 0.000 0.834 118 D CB -0.187 40.613 40.800 0.001 0.000 0.955 118 D HN 0.514 nan 8.370 nan 0.000 0.465 119 I N 0.780 121.299 120.570 -0.085 0.000 2.315 119 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 119 I C 2.578 178.609 176.117 -0.142 0.000 1.117 119 I CA 0.813 62.073 61.300 -0.066 0.000 1.404 119 I CB -0.123 37.847 38.000 -0.049 0.000 1.071 119 I HN -0.047 nan 8.210 nan 0.000 0.419 120 Q N 0.146 119.845 119.800 -0.167 0.000 2.050 120 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 120 Q C 2.453 178.389 176.000 -0.107 0.000 0.980 120 Q CA 1.672 57.381 55.803 -0.158 0.000 0.840 120 Q CB -0.046 28.601 28.738 -0.152 0.000 0.898 120 Q HN 0.360 nan 8.270 nan 0.000 0.424 121 V N 0.747 120.604 119.914 -0.095 0.000 2.261 121 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 121 V C 2.106 178.180 176.094 -0.034 0.000 1.047 121 V CA 1.968 64.232 62.300 -0.060 0.000 1.015 121 V CB -0.498 31.290 31.823 -0.058 0.000 0.642 121 V HN 0.298 nan 8.190 nan 0.000 0.446 122 R N -1.133 119.350 120.500 -0.028 0.000 2.193 122 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 122 R C 2.187 178.523 176.300 0.059 0.000 1.110 122 R CA 1.484 57.591 56.100 0.011 0.000 0.988 122 R CB -0.611 29.705 30.300 0.026 0.000 0.871 122 R HN 0.476 nan 8.270 nan 0.000 0.458 123 C N -0.511 118.805 119.300 0.028 0.000 2.464 123 C HA 0.051 4.511 4.460 -0.000 0.000 0.278 123 C C 2.567 177.676 174.990 0.198 0.000 1.375 123 C CA 0.098 59.184 59.018 0.114 0.000 1.761 123 C CB -0.693 26.952 27.740 -0.159 0.000 1.944 123 C HN 0.470 nan 8.230 nan 0.000 0.509 124 R N 1.508 122.053 120.500 0.075 0.000 2.062 124 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 124 R C 2.046 178.348 176.300 0.002 0.000 1.128 124 R CA 1.369 57.500 56.100 0.052 0.000 0.960 124 R CB -0.187 30.121 30.300 0.013 0.000 0.855 124 R HN 0.447 nan 8.270 nan 0.000 0.432 125 K N 0.388 120.783 120.400 -0.008 0.000 2.281 125 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 125 K C 1.664 178.213 176.600 -0.085 0.000 1.046 125 K CA 0.987 57.250 56.287 -0.041 0.000 0.938 125 K CB -0.016 32.467 32.500 -0.028 0.000 0.737 125 K HN 0.307 nan 8.250 nan 0.000 0.458 126 L N -0.816 120.363 121.223 -0.074 0.000 2.592 126 L HA 0.124 4.464 4.340 -0.000 0.000 0.227 126 L C 1.259 177.775 176.870 -0.590 0.000 1.127 126 L CA 0.419 55.133 54.840 -0.211 0.000 0.884 126 L CB 0.116 42.172 42.059 -0.006 0.000 1.065 126 L HN 0.477 nan 8.230 nan 0.000 0.457 127 G N -0.483 108.077 108.800 -0.401 0.000 2.218 127 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 127 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 127 G C 0.172 174.966 174.900 -0.178 0.000 0.994 127 G CA -0.599 44.205 45.100 -0.494 0.000 0.637 127 G HN 0.110 nan 8.290 nan 0.000 0.505 128 F N 2.192 122.154 119.950 0.019 0.000 2.553 128 F HA 0.416 4.943 4.527 0.000 0.000 0.356 128 F C 0.806 176.648 175.800 0.069 0.000 1.142 128 F CA 0.026 58.136 58.000 0.183 0.000 1.322 128 F CB 0.519 39.579 39.000 0.100 0.000 1.126 128 F HN -0.082 nan 8.300 nan 0.000 0.599 129 D N 1.771 122.342 120.400 0.285 0.000 2.249 129 D HA 0.070 4.710 4.640 -0.000 0.000 0.246 129 D C -0.407 175.940 176.300 0.078 0.000 1.114 129 D CA -0.297 53.779 54.000 0.128 0.000 0.854 129 D CB 0.785 41.633 40.800 0.080 0.000 1.132 129 D HN 0.410 nan 8.370 nan 0.000 0.461 130 N N 2.542 121.260 118.700 0.031 0.000 2.488 130 N HA 0.223 4.962 4.740 -0.000 0.000 0.274 130 N C -1.106 174.381 175.510 -0.038 0.000 1.111 130 N CA -0.216 52.820 53.050 -0.023 0.000 0.974 130 N CB 0.484 38.955 38.487 -0.028 0.000 1.089 130 N HN 0.169 nan 8.380 nan 0.000 0.465 131 L N 2.625 123.802 121.223 -0.076 0.000 2.304 131 L HA 0.463 4.803 4.340 -0.000 0.000 0.268 131 L C 0.132 176.954 176.870 -0.079 0.000 1.010 131 L CA -0.828 53.965 54.840 -0.078 0.000 0.813 131 L CB 1.085 43.070 42.059 -0.124 0.000 1.315 131 L HN 0.588 nan 8.230 nan 0.000 0.445 132 N N 2.173 120.839 118.700 -0.057 0.000 2.483 132 N HA 0.179 4.919 4.740 -0.000 0.000 0.264 132 N C -2.324 173.134 175.510 -0.087 0.000 1.197 132 N CA -0.795 52.225 53.050 -0.049 0.000 0.927 132 N CB 0.401 38.874 38.487 -0.022 0.000 1.065 132 N HN 0.338 nan 8.380 nan 0.000 0.461 133 P HA 0.312 nan 4.420 nan 0.000 0.278 133 P C -0.375 176.837 177.300 -0.148 0.000 1.266 133 P CA -0.309 62.730 63.100 -0.103 0.000 0.807 133 P CB 1.297 32.989 31.700 -0.014 0.000 1.094 134 I N 1.158 121.578 120.570 -0.249 0.000 2.412 134 I HA 0.268 4.438 4.170 -0.000 0.000 0.296 134 I C 0.294 176.235 176.117 -0.294 0.000 0.987 134 I CA -1.100 59.967 61.300 -0.388 0.000 1.180 134 I CB 1.344 38.860 38.000 -0.807 0.000 1.340 134 I HN 0.078 nan 8.210 nan 0.000 0.455 135 I N 5.354 125.786 120.570 -0.229 0.000 2.312 135 I HA 0.051 4.221 4.170 -0.000 0.000 0.291 135 I C -0.475 175.626 176.117 -0.027 0.000 1.031 135 I CA -0.434 60.767 61.300 -0.164 0.000 1.293 135 I CB 0.660 38.562 38.000 -0.162 0.000 1.403 135 I HN 0.602 nan 8.210 nan 0.000 0.484 136 W N 8.007 129.183 121.300 -0.206 0.000 2.357 136 W HA 0.202 4.862 4.660 0.000 0.000 0.317 136 W C 0.239 176.749 176.519 -0.016 0.000 1.101 136 W CA -0.986 56.328 57.345 -0.053 0.000 1.380 136 W CB -0.195 29.240 29.460 -0.043 0.000 1.266 136 W HN 0.532 nan 8.180 nan 0.000 0.419 137 H N 5.939 125.024 119.070 0.025 0.000 3.216 137 H HA 0.024 4.580 4.556 -0.000 0.000 0.263 137 H C 1.641 176.714 175.328 -0.425 0.000 1.601 137 H CA 0.116 56.058 56.048 -0.177 0.000 1.509 137 H CB 0.579 30.321 29.762 -0.034 0.000 1.759 137 H HN 0.610 nan 8.280 nan 0.000 0.533 138 K N 2.535 122.456 120.400 -0.798 0.000 1.985 138 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 138 K C -0.205 175.931 176.600 -0.772 0.000 1.047 138 K CA 1.167 56.670 56.287 -1.306 0.000 0.932 138 K CB 0.194 31.614 32.500 -1.799 0.000 0.716 138 K HN 0.681 nan 8.250 nan 0.000 0.439 139 H N 0.529 119.427 119.070 -0.286 0.000 2.661 139 H HA 0.196 4.752 4.556 -0.000 0.000 0.290 139 H C -0.616 174.582 175.328 -0.217 0.000 1.082 139 H CA -0.779 55.151 56.048 -0.198 0.000 1.234 139 H CB 1.546 31.227 29.762 -0.136 0.000 1.387 139 H HN 0.039 nan 8.280 nan 0.000 0.476 157 Y N 1.218 121.513 120.300 -0.008 0.000 3.994 157 Y HA -0.111 4.439 4.550 -0.000 0.000 0.236 157 Y C 0.125 176.022 175.900 -0.005 0.000 1.272 157 Y CA 0.782 58.878 58.100 -0.007 0.000 1.940 157 Y CB -2.405 36.051 38.460 -0.006 0.000 1.599 157 Y HN 0.245 nan 8.280 nan 0.000 0.686 158 E N -0.220 120.028 120.200 0.079 0.000 2.264 158 E HA 0.595 4.945 4.350 -0.000 0.000 0.260 158 E C -1.914 174.709 176.600 0.037 0.000 0.961 158 E CA -2.141 54.292 56.400 0.054 0.000 0.834 158 E CB 0.862 30.579 29.700 0.028 0.000 1.230 158 E HN -0.081 nan 8.360 nan 0.000 0.412 159 P HA 0.085 nan 4.420 nan 0.000 0.269 159 P C 0.403 177.712 177.300 0.015 0.000 1.217 159 P CA 0.595 63.709 63.100 0.023 0.000 0.783 159 P CB 0.306 32.019 31.700 0.021 0.000 0.898 160 G N -0.308 108.501 108.800 0.015 0.000 2.176 160 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.253 160 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.253 160 G C 0.511 175.413 174.900 0.004 0.000 0.979 160 G CA 0.052 45.160 45.100 0.013 0.000 0.641 160 G HN 0.864 nan 8.290 nan 0.000 0.530 161 A N 0.725 123.542 122.820 -0.004 0.000 2.520 161 A HA 0.493 4.813 4.320 -0.000 0.000 0.235 161 A C 0.793 178.358 177.584 -0.032 0.000 1.065 161 A CA 0.372 52.394 52.037 -0.024 0.000 0.764 161 A CB 0.202 19.189 19.000 -0.022 0.000 1.002 161 A HN 0.657 nan 8.150 nan 0.000 0.502 162 I N 1.913 122.438 120.570 -0.074 0.000 2.428 162 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 162 I C 0.380 176.441 176.117 -0.092 0.000 1.019 162 I CA -0.243 60.983 61.300 -0.122 0.000 1.351 162 I CB 0.779 38.603 38.000 -0.293 0.000 1.412 162 I HN 0.434 nan 8.210 nan 0.000 0.513 163 I N 5.880 126.416 120.570 -0.056 0.000 2.331 163 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 163 I C 0.675 176.770 176.117 -0.036 0.000 0.998 163 I CA -0.631 60.652 61.300 -0.029 0.000 1.267 163 I CB 0.796 38.798 38.000 0.002 0.000 1.386 163 I HN 0.468 nan 8.210 nan 0.000 0.476 164 K N 4.302 124.679 120.400 -0.039 0.000 2.270 164 K HA 0.187 4.507 4.320 -0.000 0.000 0.276 164 K C -0.248 176.352 176.600 -0.001 0.000 1.023 164 K CA -0.368 55.897 56.287 -0.036 0.000 0.955 164 K CB 0.749 33.217 32.500 -0.053 0.000 0.975 164 K HN 0.527 nan 8.250 nan 0.000 0.471 165 T N 3.905 118.470 114.554 0.018 0.000 2.831 165 T HA -0.012 4.338 4.350 -0.000 0.000 0.291 165 T C 0.611 175.355 174.700 0.073 0.000 0.981 165 T CA 0.427 62.554 62.100 0.045 0.000 1.174 165 T CB 0.312 69.223 68.868 0.072 0.000 0.929 165 T HN 0.611 nan 8.240 nan 0.000 0.532 166 E N 1.746 121.975 120.200 0.048 0.000 2.485 166 E HA 0.210 4.560 4.350 -0.000 0.000 0.213 166 E C 0.842 177.422 176.600 -0.035 0.000 0.923 166 E CA 0.020 56.481 56.400 0.102 0.000 1.054 166 E CB 0.583 30.367 29.700 0.140 0.000 1.077 166 E HN 0.740 nan 8.360 nan 0.000 0.509 167 I N -1.953 118.524 120.570 -0.155 0.000 3.023 167 I HA 0.566 4.736 4.170 -0.000 0.000 0.312 167 I C -0.643 175.262 176.117 -0.354 0.000 1.056 167 I CA -0.918 60.192 61.300 -0.316 0.000 1.033 167 I CB 2.250 39.996 38.000 -0.423 0.000 1.233 167 I HN -0.270 nan 8.210 nan 0.000 0.462 168 E N 1.304 121.286 120.200 -0.363 0.000 2.369 168 E HA 0.461 4.811 4.350 -0.000 0.000 0.270 168 E C -1.995 174.438 176.600 -0.280 0.000 0.909 168 E CA -0.756 55.542 56.400 -0.169 0.000 0.775 168 E CB 2.772 32.560 29.700 0.147 0.000 1.270 168 E HN 0.536 nan 8.360 nan 0.000 0.445 169 Y N 0.620 120.951 120.300 0.051 0.000 2.360 169 Y HA 0.428 4.978 4.550 -0.000 0.000 0.337 169 Y C 0.202 176.094 175.900 -0.013 0.000 1.039 169 Y CA -0.645 57.439 58.100 -0.027 0.000 1.109 169 Y CB 1.121 39.529 38.460 -0.087 0.000 1.201 169 Y HN 0.271 nan 8.280 nan 0.000 0.458 170 I N 5.328 125.914 120.570 0.028 0.000 2.412 170 I HA 0.215 4.385 4.170 -0.000 0.000 0.279 170 I C -0.816 175.223 176.117 -0.129 0.000 1.063 170 I CA -0.261 60.976 61.300 -0.105 0.000 1.193 170 I CB 0.252 38.074 38.000 -0.296 0.000 1.370 170 I HN 0.411 nan 8.210 nan 0.000 0.479 171 L N 6.150 127.316 121.223 -0.095 0.000 2.416 171 L HA 0.315 4.654 4.340 -0.000 0.000 0.272 171 L C 0.093 176.811 176.870 -0.254 0.000 1.161 171 L CA 0.167 54.916 54.840 -0.152 0.000 0.845 171 L CB 0.364 42.325 42.059 -0.163 0.000 1.119 171 L HN 0.459 nan 8.230 nan 0.000 0.464 172 M N 3.576 123.017 119.600 -0.266 0.000 2.085 172 M HA 0.333 4.813 4.480 -0.000 0.000 0.309 172 M C -1.053 175.066 176.300 -0.302 0.000 0.947 172 M CA -0.605 54.497 55.300 -0.330 0.000 0.918 172 M CB 1.485 33.872 32.600 -0.355 0.000 1.504 172 M HN 0.458 nan 8.290 nan 0.000 0.420 173 Q N 2.410 121.990 119.800 -0.367 0.000 2.357 173 Q HA 0.431 4.771 4.340 -0.000 0.000 0.266 173 Q C -0.683 175.244 176.000 -0.121 0.000 1.021 173 Q CA -0.067 55.530 55.803 -0.344 0.000 0.784 173 Q CB 2.021 30.243 28.738 -0.861 0.000 1.243 173 Q HN 0.460 nan 8.270 nan 0.000 0.465 174 R N 2.192 122.716 120.500 0.041 0.000 2.312 174 R HA 0.318 4.658 4.340 -0.000 0.000 0.311 174 R C -0.617 175.815 176.300 0.220 0.000 1.004 174 R CA -0.534 55.614 56.100 0.080 0.000 0.902 174 R CB 0.808 31.097 30.300 -0.018 0.000 1.073 174 R HN 0.450 nan 8.270 nan 0.000 0.457 175 K N 6.781 127.239 120.400 0.095 0.000 2.285 175 K HA 0.256 4.576 4.320 -0.000 0.000 0.286 175 K C -2.097 174.451 176.600 -0.086 0.000 1.072 175 K CA -1.665 54.539 56.287 -0.137 0.000 0.913 175 K CB 0.984 33.179 32.500 -0.508 0.000 1.067 175 K HN 0.360 nan 8.250 nan 0.000 0.479 176 P HA 0.106 nan 4.420 nan 0.000 0.272 176 P C 0.199 177.491 177.300 -0.014 0.000 1.240 176 P CA 0.190 63.297 63.100 0.012 0.000 0.791 176 P CB 0.987 32.726 31.700 0.064 0.000 0.978 177 G N -1.514 107.291 108.800 0.009 0.000 2.870 177 G HA2 0.358 4.318 3.960 -0.000 0.000 0.216 177 G HA3 0.358 4.318 3.960 -0.000 0.000 0.216 177 G C 0.197 175.125 174.900 0.047 0.000 0.973 177 G CA 0.574 45.684 45.100 0.017 0.000 0.807 177 G HN 0.975 nan 8.290 nan 0.000 0.573 178 G N -1.104 107.735 108.800 0.065 0.000 2.459 178 G HA2 0.343 4.303 3.960 -0.000 0.000 0.685 178 G HA3 0.343 4.303 3.960 -0.000 0.000 0.685 178 G C -0.175 174.820 174.900 0.159 0.000 1.303 178 G CA -0.239 44.953 45.100 0.154 0.000 0.907 178 G HN 0.842 nan 8.290 nan 0.000 0.632 179 Y N -0.047 120.281 120.300 0.048 0.000 2.153 179 Y HA 0.538 5.089 4.550 0.000 0.000 0.383 179 Y C 1.503 177.449 175.900 0.077 0.000 1.281 179 Y CA 0.739 58.878 58.100 0.066 0.000 1.804 179 Y CB 0.213 38.709 38.460 0.061 0.000 1.546 179 Y HN 0.826 nan 8.280 nan 0.000 0.694 180 R N 0.174 120.844 120.500 0.283 0.000 2.674 180 R HA 0.455 4.795 4.340 -0.000 0.000 0.266 180 R C -1.619 174.773 176.300 0.153 0.000 1.016 180 R CA -0.847 55.384 56.100 0.217 0.000 1.062 180 R CB 0.887 31.363 30.300 0.294 0.000 1.142 180 R HN 0.565 nan 8.270 nan 0.000 0.517 181 K N 2.850 123.295 120.400 0.074 0.000 2.675 181 K HA 0.358 4.678 4.320 -0.000 0.000 0.224 181 K C -2.390 174.135 176.600 -0.125 0.000 1.003 181 K CA -1.391 54.889 56.287 -0.012 0.000 1.034 181 K CB 1.753 34.259 32.500 0.010 0.000 1.218 181 K HN 0.531 nan 8.250 nan 0.000 0.507 182 P HA 0.222 nan 4.420 nan 0.000 0.289 182 P C -0.208 176.908 177.300 -0.306 0.000 1.293 182 P CA -0.519 62.289 63.100 -0.486 0.000 0.897 182 P CB 1.428 32.379 31.700 -1.247 0.000 1.166 183 T N -1.477 112.932 114.554 -0.243 0.000 2.726 183 T HA 0.018 4.368 4.350 -0.000 0.000 0.294 183 T C 1.266 175.883 174.700 -0.138 0.000 1.013 183 T CA 0.074 62.088 62.100 -0.143 0.000 0.996 183 T CB 0.519 69.331 68.868 -0.093 0.000 1.016 183 T HN 0.358 nan 8.240 nan 0.000 0.529 184 Q N -0.112 119.638 119.800 -0.082 0.000 2.119 184 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 184 Q C 2.156 178.131 176.000 -0.041 0.000 0.972 184 Q CA 1.950 57.717 55.803 -0.059 0.000 0.847 184 Q CB -0.370 28.346 28.738 -0.037 0.000 0.903 184 Q HN 0.909 nan 8.270 nan 0.000 0.433 185 E N -0.717 119.462 120.200 -0.035 0.000 2.152 185 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 185 E C 1.834 178.435 176.600 0.001 0.000 0.983 185 E CA 0.715 57.109 56.400 -0.009 0.000 0.818 185 E CB 0.093 29.791 29.700 -0.003 0.000 0.758 185 E HN 0.499 nan 8.360 nan 0.000 0.467 186 Q N -0.122 119.653 119.800 -0.042 0.000 2.079 186 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 186 Q C 2.246 178.275 176.000 0.049 0.000 0.974 186 Q CA 1.106 56.893 55.803 -0.027 0.000 0.840 186 Q CB 0.074 28.689 28.738 -0.205 0.000 0.898 186 Q HN 0.184 nan 8.270 nan 0.000 0.430 187 R N 0.601 121.078 120.500 -0.038 0.000 2.066 187 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 187 R C 2.092 178.452 176.300 0.099 0.000 1.131 187 R CA 1.292 57.435 56.100 0.071 0.000 0.955 187 R CB -0.103 30.196 30.300 -0.002 0.000 0.851 187 R HN 0.290 nan 8.270 nan 0.000 0.432 188 E N 0.681 120.912 120.200 0.051 0.000 2.118 188 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 188 E C 1.619 178.264 176.600 0.074 0.000 0.992 188 E CA 1.204 57.633 56.400 0.049 0.000 0.804 188 E CB 0.081 29.797 29.700 0.028 0.000 0.741 188 E HN 0.276 nan 8.360 nan 0.000 0.458 189 K N -0.241 120.215 120.400 0.094 0.000 2.426 189 K HA 0.117 4.437 4.320 -0.000 0.000 0.193 189 K C 1.569 178.267 176.600 0.164 0.000 1.028 189 K CA 0.286 56.642 56.287 0.116 0.000 1.047 189 K CB 0.556 33.117 32.500 0.103 0.000 0.821 189 K HN -0.092 nan 8.250 nan 0.000 0.513 190 S N 0.481 116.299 115.700 0.197 0.000 2.505 190 S HA 0.045 4.515 4.470 -0.000 0.000 0.216 190 S C 0.571 175.255 174.600 0.140 0.000 1.018 190 S CA -0.410 57.912 58.200 0.203 0.000 0.911 190 S CB 0.253 63.657 63.200 0.339 0.000 0.818 190 S HN 0.251 nan 8.310 nan 0.000 0.497 191 R N 1.957 122.536 120.500 0.132 0.000 2.504 191 R HA 0.016 4.356 4.340 -0.000 0.000 0.291 191 R C -1.209 175.128 176.300 0.062 0.000 0.974 191 R CA 0.194 56.341 56.100 0.078 0.000 1.077 191 R CB -0.013 30.315 30.300 0.048 0.000 0.926 191 R HN 0.081 nan 8.270 nan 0.000 0.407 192 L N 7.611 128.865 121.223 0.052 0.000 2.312 192 L HA 0.394 4.734 4.340 -0.000 0.000 0.281 192 L C -1.812 175.061 176.870 0.006 0.000 1.070 192 L CA -1.823 53.048 54.840 0.052 0.000 0.805 192 L CB 1.097 43.227 42.059 0.120 0.000 1.174 192 L HN 0.647 nan 8.230 nan 0.000 0.434 193 P HA 0.047 nan 4.420 nan 0.000 0.268 193 P C 0.432 177.712 177.300 -0.033 0.000 1.208 193 P CA -0.363 62.723 63.100 -0.022 0.000 0.777 193 P CB 0.650 32.339 31.700 -0.018 0.000 0.875 194 K N 1.838 122.224 120.400 -0.024 0.000 2.020 194 K HA -0.273 4.047 4.320 -0.000 0.000 0.212 194 K C 1.797 178.448 176.600 0.084 0.000 1.050 194 K CA 1.917 58.215 56.287 0.018 0.000 0.929 194 K CB -0.182 32.348 32.500 0.051 0.000 0.714 194 K HN 0.484 nan 8.250 nan 0.000 0.443 195 E N 0.092 120.313 120.200 0.034 0.000 2.070 195 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 195 E C 1.550 178.075 176.600 -0.125 0.000 1.004 195 E CA 1.935 58.338 56.400 0.006 0.000 0.805 195 E CB -0.012 29.671 29.700 -0.027 0.000 0.744 195 E HN 0.345 nan 8.360 nan 0.000 0.451 196 D N -0.221 120.016 120.400 -0.272 0.000 2.097 196 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 196 D C 1.632 177.463 176.300 -0.782 0.000 0.989 196 D CA 0.771 54.326 54.000 -0.742 0.000 0.827 196 D CB -0.526 39.827 40.800 -0.746 0.000 0.966 196 D HN 0.189 nan 8.370 nan 0.000 0.456 197 F N 1.403 121.083 119.950 -0.449 0.000 2.087 197 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 197 F C 2.351 178.061 175.800 -0.150 0.000 1.100 197 F CA 1.751 59.608 58.000 -0.238 0.000 1.226 197 F CB -0.168 38.625 39.000 -0.345 0.000 0.983 197 F HN 0.133 nan 8.300 nan 0.000 0.479 198 H N -0.523 118.604 119.070 0.095 0.000 2.524 198 H HA 0.001 4.557 4.556 -0.000 0.000 0.282 198 H C 2.290 177.609 175.328 -0.016 0.000 1.016 198 H CA 1.234 57.322 56.048 0.066 0.000 1.270 198 H CB -0.303 29.529 29.762 0.117 0.000 1.394 198 H HN 0.379 nan 8.280 nan 0.000 0.568 199 R N -0.053 120.415 120.500 -0.054 0.000 2.140 199 R HA -0.046 4.294 4.340 -0.000 0.000 0.213 199 R C 1.246 177.601 176.300 0.092 0.000 1.059 199 R CA 0.580 56.654 56.100 -0.043 0.000 1.000 199 R CB 0.158 30.352 30.300 -0.176 0.000 0.910 199 R HN 0.006 nan 8.270 nan 0.000 0.455 200 F N -0.165 119.673 119.950 -0.187 0.000 2.220 200 F HA 0.153 4.680 4.527 -0.000 0.000 0.290 200 F C 0.794 176.503 175.800 -0.150 0.000 1.080 200 F CA -0.066 57.775 58.000 -0.264 0.000 1.318 200 F CB -0.758 37.973 39.000 -0.448 0.000 1.063 200 F HN -0.174 nan 8.300 nan 0.000 0.498 201 F N 3.262 123.157 119.950 -0.093 0.000 2.659 201 F HA 0.246 4.773 4.527 -0.000 0.000 0.360 201 F C 0.742 176.532 175.800 -0.017 0.000 1.218 201 F CA -0.287 57.603 58.000 -0.183 0.000 1.317 201 F CB -0.725 37.855 39.000 -0.699 0.000 1.697 201 F HN -0.078 nan 8.300 nan 0.000 0.637 202 R N -0.426 120.189 120.500 0.191 0.000 2.774 202 R HA 0.372 4.712 4.340 -0.000 0.000 0.272 202 R C 0.229 176.572 176.300 0.072 0.000 1.000 202 R CA -0.969 55.232 56.100 0.168 0.000 0.906 202 R CB 1.172 31.600 30.300 0.212 0.000 1.227 202 R HN 0.241 nan 8.270 nan 0.000 0.468 203 Q N 0.618 120.438 119.800 0.033 0.000 2.378 203 Q HA 0.191 4.531 4.340 -0.000 0.000 0.205 203 Q C -0.202 175.739 176.000 -0.098 0.000 0.954 203 Q CA 0.856 56.624 55.803 -0.059 0.000 0.901 203 Q CB 0.267 28.991 28.738 -0.023 0.000 0.981 203 Q HN 0.565 nan 8.270 nan 0.000 0.483 204 I N 1.011 121.594 120.570 0.022 0.000 2.465 204 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 204 I C -1.281 175.028 176.117 0.320 0.000 1.014 204 I CA -0.875 60.472 61.300 0.078 0.000 1.093 204 I CB 1.297 39.345 38.000 0.080 0.000 1.267 204 I HN 0.072 nan 8.210 nan 0.000 0.431 205 W N 5.335 126.686 121.300 0.086 0.000 2.361 205 W HA 0.321 4.981 4.660 -0.000 0.000 0.314 205 W C 0.256 176.896 176.519 0.201 0.000 1.041 205 W CA -1.121 56.287 57.345 0.105 0.000 1.241 205 W CB 0.981 30.466 29.460 0.041 0.000 1.279 205 W HN 0.543 nan 8.180 nan 0.000 0.436 206 D N -0.263 120.333 120.400 0.326 0.000 2.527 206 D HA -0.064 4.576 4.640 -0.000 0.000 0.224 206 D C 0.523 176.890 176.300 0.112 0.000 1.217 206 D CA 0.098 54.224 54.000 0.210 0.000 0.819 206 D CB -0.353 40.547 40.800 0.167 0.000 1.061 206 D HN 0.286 nan 8.370 nan 0.000 0.515 207 D N 0.671 121.134 120.400 0.106 0.000 2.363 207 D HA 0.079 4.719 4.640 -0.000 0.000 0.214 207 D C 0.347 176.672 176.300 0.041 0.000 1.093 207 D CA -0.290 53.732 54.000 0.038 0.000 0.837 207 D CB 0.377 41.171 40.800 -0.011 0.000 0.948 207 D HN 0.288 nan 8.370 nan 0.000 0.507 208 I N 2.601 123.254 120.570 0.138 0.000 2.464 208 I HA 0.213 4.382 4.170 -0.000 0.000 0.277 208 I C -2.414 173.917 176.117 0.357 0.000 1.040 208 I CA -2.142 59.263 61.300 0.174 0.000 1.153 208 I CB 1.886 39.923 38.000 0.061 0.000 1.274 208 I HN -0.303 nan 8.210 nan 0.000 0.469 209 P HA 0.036 nan 4.420 nan 0.000 0.268 209 P C 0.377 177.800 177.300 0.204 0.000 1.205 209 P CA 0.139 63.316 63.100 0.129 0.000 0.771 209 P CB 0.823 32.565 31.700 0.070 0.000 0.858 210 G N 2.076 110.890 108.800 0.023 0.000 2.614 210 G HA2 0.233 4.193 3.960 -0.000 0.000 0.239 210 G HA3 0.233 4.193 3.960 -0.000 0.000 0.239 210 G C -0.348 174.631 174.900 0.133 0.000 1.240 210 G CA 0.205 45.308 45.100 0.004 0.000 0.842 210 G HN 0.599 nan 8.290 nan 0.000 0.584 219 P HA -0.047 nan 4.420 nan 0.000 0.223 219 P C 0.056 177.487 177.300 0.218 0.000 1.140 219 P CA 1.592 64.702 63.100 0.017 0.000 0.783 219 P CB -0.486 31.231 31.700 0.029 0.000 0.759 220 F N -3.300 116.717 119.950 0.111 0.000 2.665 220 F HA 0.724 5.251 4.527 -0.000 0.000 0.308 220 F C -3.370 172.416 175.800 -0.024 0.000 1.112 220 F CA -4.058 53.960 58.000 0.031 0.000 0.972 220 F CB -0.263 38.653 39.000 -0.139 0.000 1.295 220 F HN -0.408 nan 8.300 nan 0.000 0.440 221 P HA 0.209 nan 4.420 nan 0.000 0.270 221 P C 1.068 178.442 177.300 0.123 0.000 1.223 221 P CA -0.477 62.704 63.100 0.135 0.000 0.785 221 P CB 0.993 32.729 31.700 0.060 0.000 0.923 222 L N 0.938 122.203 121.223 0.069 0.000 2.083 222 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 222 L C 2.130 178.968 176.870 -0.053 0.000 1.083 222 L CA 1.696 56.560 54.840 0.041 0.000 0.752 222 L CB -0.272 41.802 42.059 0.026 0.000 0.899 222 L HN 0.550 nan 8.230 nan 0.000 0.433 223 E N 0.047 120.191 120.200 -0.093 0.000 2.110 223 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 223 E C 2.281 178.665 176.600 -0.359 0.000 0.988 223 E CA 1.201 57.485 56.400 -0.194 0.000 0.804 223 E CB -0.037 29.561 29.700 -0.169 0.000 0.745 223 E HN 0.516 nan 8.360 nan 0.000 0.458 224 L N -0.183 120.821 121.223 -0.365 0.000 2.156 224 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 224 L C 2.245 178.837 176.870 -0.464 0.000 1.095 224 L CA 1.310 55.859 54.840 -0.485 0.000 0.770 224 L CB -0.157 41.524 42.059 -0.631 0.000 0.914 224 L HN 0.121 nan 8.230 nan 0.000 0.439 225 A N -0.136 122.442 122.820 -0.402 0.000 1.872 225 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 225 A C 2.050 179.463 177.584 -0.284 0.000 1.187 225 A CA 1.450 53.276 52.037 -0.353 0.000 0.614 225 A CB -0.514 18.421 19.000 -0.109 0.000 0.826 225 A HN 0.555 nan 8.150 nan 0.000 0.442 226 E N -0.602 119.439 120.200 -0.264 0.000 2.153 226 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 226 E C 2.232 178.470 176.600 -0.603 0.000 0.988 226 E CA 1.117 57.310 56.400 -0.346 0.000 0.811 226 E CB -0.164 29.410 29.700 -0.210 0.000 0.746 226 E HN 0.578 nan 8.360 nan 0.000 0.466 227 R N 0.877 120.974 120.500 -0.672 0.000 2.066 227 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 227 R C 2.375 178.286 176.300 -0.648 0.000 1.131 227 R CA 0.926 56.428 56.100 -0.996 0.000 0.955 227 R CB -0.131 29.376 30.300 -1.323 0.000 0.851 227 R HN 0.134 nan 8.270 nan 0.000 0.432 228 L N 0.128 121.134 121.223 -0.362 0.000 2.046 228 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 228 L C 2.422 179.180 176.870 -0.186 0.000 1.077 228 L CA 1.005 55.742 54.840 -0.171 0.000 0.747 228 L CB -0.418 41.566 42.059 -0.125 0.000 0.896 228 L HN 0.103 nan 8.230 nan 0.000 0.432 229 V N -0.069 119.705 119.914 -0.233 0.000 2.332 229 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 229 V C 2.596 178.540 176.094 -0.250 0.000 1.055 229 V CA 1.829 64.022 62.300 -0.178 0.000 1.038 229 V CB -0.618 31.118 31.823 -0.146 0.000 0.651 229 V HN 0.423 nan 8.190 nan 0.000 0.450 230 R N -0.840 119.411 120.500 -0.416 0.000 2.115 230 R HA -0.042 4.298 4.340 -0.000 0.000 0.230 230 R C 2.257 178.366 176.300 -0.318 0.000 1.111 230 R CA 1.400 57.263 56.100 -0.395 0.000 0.976 230 R CB -0.282 29.692 30.300 -0.543 0.000 0.870 230 R HN 0.463 nan 8.270 nan 0.000 0.445 231 M N -0.904 118.428 119.600 -0.447 0.000 2.236 231 M HA -0.012 4.468 4.480 -0.000 0.000 0.266 231 M C 0.305 176.074 176.300 -0.884 0.000 1.070 231 M CA 1.401 56.282 55.300 -0.699 0.000 1.137 231 M CB 0.383 32.207 32.600 -1.294 0.000 1.378 231 M HN 0.001 nan 8.290 nan 0.000 0.426 232 F N -0.065 119.808 119.950 -0.127 0.000 2.850 232 F HA 0.328 4.855 4.527 -0.000 0.000 0.329 232 F C 0.427 176.138 175.800 -0.148 0.000 1.182 232 F CA -0.707 57.221 58.000 -0.120 0.000 1.270 232 F CB 0.188 39.133 39.000 -0.091 0.000 0.979 232 F HN -0.064 nan 8.300 nan 0.000 0.506 233 S N -1.316 114.289 115.700 -0.158 0.000 2.611 233 S HA 0.757 5.227 4.470 -0.000 0.000 0.268 233 S C -1.299 173.106 174.600 -0.325 0.000 1.156 233 S CA -0.689 57.432 58.200 -0.133 0.000 0.817 233 S CB 1.568 64.781 63.200 0.022 0.000 1.122 233 S HN -0.087 nan 8.310 nan 0.000 0.466 234 F N 0.638 120.597 119.950 0.015 0.000 2.556 234 F HA 0.595 5.122 4.527 0.000 0.000 0.327 234 F C 0.318 176.130 175.800 0.019 0.000 1.059 234 F CA -1.008 56.998 58.000 0.010 0.000 0.953 234 F CB 1.695 40.681 39.000 -0.023 0.000 1.227 234 F HN 0.506 nan 8.300 nan 0.000 0.478 235 V N 2.360 122.431 119.914 0.262 0.000 2.584 235 V HA 0.264 4.384 4.120 -0.000 0.000 0.303 235 V C 0.901 177.078 176.094 0.138 0.000 1.035 235 V CA 1.851 64.260 62.300 0.181 0.000 1.172 235 V CB 0.028 31.949 31.823 0.164 0.000 0.896 235 V HN 1.069 nan 8.190 nan 0.000 0.486 236 G N 3.703 112.573 108.800 0.118 0.000 2.254 236 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.225 236 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.225 236 G C 0.075 175.022 174.900 0.078 0.000 1.003 236 G CA 0.034 45.187 45.100 0.088 0.000 0.622 236 G HN 0.634 nan 8.290 nan 0.000 0.507 237 D N 0.067 120.503 120.400 0.061 0.000 2.384 237 D HA 0.444 5.084 4.640 -0.000 0.000 0.244 237 D C 0.561 177.024 176.300 0.271 0.000 1.251 237 D CA 0.158 54.189 54.000 0.051 0.000 0.961 237 D CB 1.415 42.192 40.800 -0.039 0.000 1.116 237 D HN 0.159 nan 8.370 nan 0.000 0.484 238 V N 1.364 121.595 119.914 0.529 0.000 2.370 238 V HA 0.210 4.330 4.120 -0.000 0.000 0.279 238 V C 0.172 176.389 176.094 0.206 0.000 1.029 238 V CA -0.632 61.831 62.300 0.271 0.000 0.870 238 V CB 1.602 33.507 31.823 0.137 0.000 0.984 238 V HN 0.179 nan 8.190 nan 0.000 0.451 239 V N 6.732 126.742 119.914 0.161 0.000 2.398 239 V HA 0.478 4.598 4.120 -0.000 0.000 0.286 239 V C -0.146 176.018 176.094 0.116 0.000 1.026 239 V CA -0.490 61.890 62.300 0.133 0.000 0.868 239 V CB 1.752 33.650 31.823 0.124 0.000 0.982 239 V HN 0.666 nan 8.190 nan 0.000 0.443 240 L N 3.887 125.173 121.223 0.105 0.000 2.334 240 L HA 0.700 5.040 4.340 -0.000 0.000 0.276 240 L C -1.202 175.746 176.870 0.128 0.000 1.014 240 L CA -0.314 54.591 54.840 0.108 0.000 0.815 240 L CB 2.014 44.130 42.059 0.095 0.000 1.268 240 L HN 0.648 nan 8.230 nan 0.000 0.428 241 D N 5.108 125.590 120.400 0.136 0.000 2.402 241 D HA 0.325 4.965 4.640 -0.000 0.000 0.252 241 D C -2.261 174.087 176.300 0.080 0.000 1.294 241 D CA -1.608 52.486 54.000 0.157 0.000 0.948 241 D CB 2.341 43.265 40.800 0.206 0.000 1.202 241 D HN 0.160 nan 8.370 nan 0.000 0.561 242 P HA 0.125 nan 4.420 nan 0.000 0.233 242 P C 0.058 177.047 177.300 -0.520 0.000 1.167 242 P CA 0.560 63.450 63.100 -0.350 0.000 0.770 242 P CB -0.049 31.283 31.700 -0.613 0.000 0.837 243 F N -1.552 118.501 119.950 0.171 0.000 2.597 243 F HA 0.477 5.004 4.527 0.000 0.000 0.336 243 F C 1.560 177.443 175.800 0.138 0.000 1.432 243 F CA -0.784 57.308 58.000 0.154 0.000 1.120 243 F CB -0.031 39.069 39.000 0.167 0.000 1.253 243 F HN -0.171 nan 8.300 nan 0.000 0.546 244 A N 0.698 123.659 122.820 0.236 0.000 1.978 244 A HA 0.176 4.496 4.320 -0.000 0.000 0.220 244 A C 2.241 179.907 177.584 0.136 0.000 1.170 244 A CA 1.662 53.809 52.037 0.183 0.000 0.636 244 A CB -1.050 18.049 19.000 0.166 0.000 0.810 244 A HN 0.839 nan 8.150 nan 0.000 0.448 245 G N -1.124 107.775 108.800 0.165 0.000 2.660 245 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.321 245 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.321 245 G C 1.195 176.131 174.900 0.059 0.000 1.246 245 G CA 2.183 47.330 45.100 0.079 0.000 1.000 245 G HN 1.541 nan 8.290 nan 0.000 0.550 246 T N -0.796 113.741 114.554 -0.029 0.000 3.194 246 T HA 0.441 4.791 4.350 -0.000 0.000 0.251 246 T C 2.160 176.901 174.700 0.068 0.000 1.132 246 T CA 1.371 63.479 62.100 0.014 0.000 1.028 246 T CB -0.180 68.667 68.868 -0.035 0.000 0.976 246 T HN 2.711 nan 8.240 nan 0.000 0.535 247 G N 0.894 109.745 108.800 0.084 0.000 2.176 247 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 247 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 247 G C 0.768 175.751 174.900 0.140 0.000 1.024 247 G CA 0.460 45.644 45.100 0.139 0.000 0.755 247 G HN 0.527 nan 8.290 nan 0.000 0.507 248 T N 0.442 115.050 114.554 0.090 0.000 2.665 248 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 248 T C 2.558 177.386 174.700 0.213 0.000 1.035 248 T CA 2.346 64.527 62.100 0.135 0.000 1.151 248 T CB -0.413 68.541 68.868 0.143 0.000 0.862 248 T HN 0.522 nan 8.240 nan 0.000 0.438 249 T N 2.544 117.269 114.554 0.283 0.000 2.746 249 T HA 0.039 4.389 4.350 -0.000 0.000 0.267 249 T C 2.021 176.822 174.700 0.168 0.000 1.039 249 T CA 0.889 63.139 62.100 0.250 0.000 1.142 249 T CB -0.494 68.545 68.868 0.286 0.000 0.866 249 T HN 0.283 nan 8.240 nan 0.000 0.444 250 L N 0.343 121.677 121.223 0.186 0.000 1.989 250 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 250 L C 2.543 179.508 176.870 0.158 0.000 1.071 250 L CA 1.429 56.394 54.840 0.208 0.000 0.749 250 L CB -0.756 41.469 42.059 0.277 0.000 0.890 250 L HN 0.238 nan 8.230 nan 0.000 0.431 251 I N 0.274 120.905 120.570 0.101 0.000 2.163 251 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 251 I C 2.872 178.919 176.117 -0.117 0.000 1.085 251 I CA 1.301 62.504 61.300 -0.162 0.000 1.347 251 I CB -0.505 37.418 38.000 -0.129 0.000 1.044 251 I HN 0.233 nan 8.210 nan 0.000 0.408 252 A N 0.672 123.498 122.820 0.010 0.000 1.940 252 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 252 A C 2.530 180.174 177.584 0.101 0.000 1.176 252 A CA 1.972 54.048 52.037 0.064 0.000 0.631 252 A CB -0.801 18.221 19.000 0.038 0.000 0.814 252 A HN 0.458 nan 8.150 nan 0.000 0.446 253 A N -0.184 122.672 122.820 0.059 0.000 1.873 253 A HA 0.196 4.515 4.320 -0.000 0.000 0.215 253 A C 2.540 180.138 177.584 0.024 0.000 1.186 253 A CA 2.082 54.164 52.037 0.075 0.000 0.616 253 A CB -1.106 17.948 19.000 0.089 0.000 0.823 253 A HN 1.054 nan 8.150 nan 0.000 0.442 254 A N -0.048 122.682 122.820 -0.149 0.000 1.877 254 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 254 A C 2.178 179.572 177.584 -0.317 0.000 1.186 254 A CA 1.601 53.416 52.037 -0.370 0.000 0.620 254 A CB -0.522 18.044 19.000 -0.723 0.000 0.822 254 A HN 0.538 nan 8.150 nan 0.000 0.443 255 R N -2.315 118.017 120.500 -0.279 0.000 2.200 255 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 255 R C 0.489 176.495 176.300 -0.490 0.000 1.127 255 R CA 1.335 57.226 56.100 -0.349 0.000 0.989 255 R CB -0.218 29.929 30.300 -0.256 0.000 0.869 255 R HN 0.745 nan 8.270 nan 0.000 0.459 256 W N -0.330 120.890 121.300 -0.133 0.000 2.862 256 W HA 0.319 4.979 4.660 -0.000 0.000 0.426 256 W C 0.751 177.242 176.519 -0.046 0.000 0.950 256 W CA 0.218 57.517 57.345 -0.077 0.000 2.150 256 W CB 0.646 30.068 29.460 -0.062 0.000 1.161 256 W HN 0.156 nan 8.180 nan 0.000 0.696 257 G N 1.308 110.121 108.800 0.021 0.000 2.160 257 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.251 257 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.251 257 G C 0.265 175.239 174.900 0.123 0.000 1.008 257 G CA -0.234 44.898 45.100 0.053 0.000 0.724 257 G HN 0.159 nan 8.290 nan 0.000 0.514 258 R N -0.452 120.137 120.500 0.147 0.000 2.668 258 R HA 0.705 5.045 4.340 -0.000 0.000 0.279 258 R C 0.715 177.157 176.300 0.236 0.000 0.976 258 R CA -0.790 55.412 56.100 0.170 0.000 0.978 258 R CB 0.667 31.058 30.300 0.153 0.000 1.133 258 R HN 0.318 nan 8.270 nan 0.000 0.484 259 R N 1.072 121.713 120.500 0.235 0.000 2.298 259 R HA 0.447 4.787 4.340 -0.000 0.000 0.310 259 R C -0.454 176.035 176.300 0.315 0.000 1.068 259 R CA -0.391 55.888 56.100 0.298 0.000 0.957 259 R CB 1.154 31.556 30.300 0.171 0.000 1.003 259 R HN 0.575 nan 8.270 nan 0.000 0.454 260 A N 3.663 126.781 122.820 0.498 0.000 2.310 260 A HA 0.527 4.846 4.320 -0.000 0.000 0.299 260 A C -0.886 176.824 177.584 0.210 0.000 1.147 260 A CA -0.484 51.724 52.037 0.284 0.000 0.818 260 A CB 0.715 19.851 19.000 0.226 0.000 1.096 260 A HN 0.534 nan 8.150 nan 0.000 0.495 261 L N 1.632 122.946 121.223 0.152 0.000 2.482 261 L HA 0.844 5.184 4.340 -0.000 0.000 0.263 261 L C -0.123 176.836 176.870 0.149 0.000 0.957 261 L CA 0.504 55.416 54.840 0.119 0.000 0.836 261 L CB 2.124 44.197 42.059 0.024 0.000 1.324 261 L HN 1.139 nan 8.230 nan 0.000 0.406 262 G N 2.716 111.636 108.800 0.199 0.000 2.673 262 G HA2 0.626 4.586 3.960 -0.000 0.000 0.292 262 G HA3 0.626 4.586 3.960 -0.000 0.000 0.292 262 G C -2.189 172.853 174.900 0.236 0.000 1.450 262 G CA -0.488 44.728 45.100 0.193 0.000 0.837 262 G HN 0.559 nan 8.290 nan 0.000 0.505 263 V N 0.006 120.016 119.914 0.159 0.000 2.680 263 V HA 0.852 4.972 4.120 -0.000 0.000 0.309 263 V C -0.712 175.457 176.094 0.125 0.000 1.052 263 V CA -0.856 61.526 62.300 0.137 0.000 0.908 263 V CB 1.834 33.676 31.823 0.031 0.000 1.001 263 V HN 0.910 nan 8.190 nan 0.000 0.431 264 E N 2.416 122.702 120.200 0.143 0.000 2.349 264 E HA 0.362 4.712 4.350 -0.000 0.000 0.290 264 E C -0.335 176.352 176.600 0.144 0.000 0.901 264 E CA -0.646 55.860 56.400 0.176 0.000 0.800 264 E CB 1.730 31.544 29.700 0.191 0.000 1.303 264 E HN 0.421 nan 8.360 nan 0.000 0.397 265 L N 4.111 125.427 121.223 0.156 0.000 2.046 265 L HA 0.160 4.500 4.340 -0.000 0.000 0.208 265 L C 0.091 176.983 176.870 0.036 0.000 1.077 265 L CA 1.530 56.429 54.840 0.099 0.000 0.747 265 L CB 0.226 42.357 42.059 0.119 0.000 0.896 265 L HN 0.480 nan 8.230 nan 0.000 0.432 266 V N 2.812 122.728 119.914 0.003 0.000 2.353 266 V HA 0.179 4.298 4.120 -0.000 0.000 0.264 266 V C -1.098 174.926 176.094 -0.116 0.000 1.049 266 V CA -0.917 61.273 62.300 -0.184 0.000 0.896 266 V CB 0.562 31.979 31.823 -0.677 0.000 1.025 266 V HN 0.234 nan 8.190 nan 0.000 0.475 267 P HA -0.225 nan 4.420 nan 0.000 0.217 267 P C 1.538 178.829 177.300 -0.014 0.000 1.148 267 P CA 1.213 64.301 63.100 -0.021 0.000 0.828 267 P CB 0.437 32.125 31.700 -0.021 0.000 0.783 268 R N -0.737 119.714 120.500 -0.082 0.000 2.096 268 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 268 R C 2.593 178.974 176.300 0.135 0.000 1.127 268 R CA 1.354 57.443 56.100 -0.018 0.000 0.968 268 R CB -0.662 29.589 30.300 -0.082 0.000 0.861 268 R HN 0.243 nan 8.270 nan 0.000 0.440 269 Y N -0.664 119.665 120.300 0.047 0.000 2.220 269 Y HA -0.070 4.480 4.550 -0.000 0.000 0.291 269 Y C 2.522 178.455 175.900 0.055 0.000 1.129 269 Y CA 0.032 58.163 58.100 0.052 0.000 1.161 269 Y CB -0.096 38.400 38.460 0.061 0.000 0.997 269 Y HN 0.244 nan 8.280 nan 0.000 0.522 270 A N 0.064 123.009 122.820 0.208 0.000 1.940 270 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 270 A C 2.106 179.751 177.584 0.102 0.000 1.176 270 A CA 1.561 53.678 52.037 0.133 0.000 0.631 270 A CB -0.566 18.488 19.000 0.091 0.000 0.814 270 A HN 0.354 nan 8.150 nan 0.000 0.446 271 Q N -0.466 119.390 119.800 0.093 0.000 2.167 271 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 271 Q C 2.116 178.171 176.000 0.091 0.000 0.970 271 Q CA 1.101 56.949 55.803 0.074 0.000 0.855 271 Q CB -0.275 28.498 28.738 0.059 0.000 0.911 271 Q HN 0.758 nan 8.270 nan 0.000 0.438 272 L N -0.351 120.944 121.223 0.119 0.000 2.093 272 L HA -0.136 4.203 4.340 -0.000 0.000 0.208 272 L C 2.455 179.391 176.870 0.110 0.000 1.085 272 L CA 0.983 55.890 54.840 0.112 0.000 0.755 272 L CB -0.634 41.501 42.059 0.127 0.000 0.904 272 L HN 0.088 nan 8.230 nan 0.000 0.435 273 A N 0.339 123.232 122.820 0.123 0.000 1.877 273 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 273 A C 2.424 180.100 177.584 0.154 0.000 1.186 273 A CA 2.023 54.141 52.037 0.136 0.000 0.620 273 A CB -0.512 18.567 19.000 0.132 0.000 0.822 273 A HN 0.322 nan 8.150 nan 0.000 0.443 274 K N -0.142 120.318 120.400 0.099 0.000 2.032 274 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 274 K C 1.892 178.575 176.600 0.137 0.000 1.048 274 K CA 1.986 58.316 56.287 0.073 0.000 0.927 274 K CB -0.221 32.296 32.500 0.029 0.000 0.712 274 K HN 0.642 nan 8.250 nan 0.000 0.441 275 E N -0.079 120.191 120.200 0.117 0.000 2.072 275 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 275 E C 2.267 178.944 176.600 0.129 0.000 0.985 275 E CA 0.837 57.303 56.400 0.111 0.000 0.801 275 E CB -0.057 29.692 29.700 0.081 0.000 0.750 275 E HN 0.253 nan 8.360 nan 0.000 0.452 276 R N 0.289 120.866 120.500 0.130 0.000 2.073 276 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 276 R C 2.185 178.566 176.300 0.136 0.000 1.134 276 R CA 1.206 57.371 56.100 0.108 0.000 0.952 276 R CB -0.340 30.015 30.300 0.090 0.000 0.850 276 R HN 0.166 nan 8.270 nan 0.000 0.433 277 F N 1.104 121.075 119.950 0.035 0.000 2.025 277 F HA -0.296 4.231 4.527 -0.000 0.000 0.297 277 F C 2.288 178.114 175.800 0.043 0.000 1.132 277 F CA 2.172 60.192 58.000 0.033 0.000 1.191 277 F CB -0.567 38.459 39.000 0.042 0.000 0.963 277 F HN 0.153 nan 8.300 nan 0.000 0.481 278 A N 0.213 123.293 122.820 0.434 0.000 1.986 278 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 278 A C 2.318 179.982 177.584 0.133 0.000 1.171 278 A CA 2.064 54.276 52.037 0.292 0.000 0.640 278 A CB -0.964 18.165 19.000 0.215 0.000 0.811 278 A HN 0.565 nan 8.150 nan 0.000 0.451 279 R N -0.391 120.164 120.500 0.091 0.000 2.062 279 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 279 R C 1.506 177.804 176.300 -0.003 0.000 1.128 279 R CA 1.664 57.790 56.100 0.043 0.000 0.960 279 R CB -0.172 30.153 30.300 0.041 0.000 0.855 279 R HN 0.619 nan 8.270 nan 0.000 0.432 280 E N -0.510 119.661 120.200 -0.047 0.000 2.479 280 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 280 E C -0.602 175.877 176.600 -0.201 0.000 1.049 280 E CA -0.043 56.292 56.400 -0.108 0.000 0.870 280 E CB 1.138 30.773 29.700 -0.109 0.000 0.944 280 E HN 0.045 nan 8.360 nan 0.000 0.492 281 V N 3.093 122.876 119.914 -0.219 0.000 2.405 281 V HA 0.164 4.284 4.120 -0.000 0.000 0.253 281 V C -2.373 173.733 176.094 0.019 0.000 0.963 281 V CA -1.545 60.596 62.300 -0.266 0.000 1.003 281 V CB 0.344 31.714 31.823 -0.755 0.000 1.251 281 V HN 0.043 nan 8.190 nan 0.000 0.520 282 P HA 0.133 nan 4.420 nan 0.000 0.262 282 P C 1.050 178.496 177.300 0.243 0.000 1.182 282 P CA 1.700 64.866 63.100 0.111 0.000 0.761 282 P CB 1.124 32.855 31.700 0.051 0.000 0.795 283 G N 1.568 110.482 108.800 0.189 0.000 2.217 283 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.246 283 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.246 283 G C -0.272 174.574 174.900 -0.089 0.000 0.990 283 G CA -0.314 44.836 45.100 0.084 0.000 0.627 283 G HN 0.463 nan 8.290 nan 0.000 0.522 284 F N 1.021 121.058 119.950 0.145 0.000 2.620 284 F HA 0.788 5.315 4.527 -0.000 0.000 0.320 284 F C 0.471 176.487 175.800 0.359 0.000 1.069 284 F CA -0.566 57.590 58.000 0.261 0.000 0.953 284 F CB 2.252 41.485 39.000 0.388 0.000 1.322 284 F HN 0.414 nan 8.300 nan 0.000 0.479 285 S N 0.954 116.947 115.700 0.490 0.000 2.570 285 S HA 0.778 5.248 4.470 -0.000 0.000 0.286 285 S C -1.660 172.882 174.600 -0.097 0.000 1.099 285 S CA -0.790 57.566 58.200 0.261 0.000 0.913 285 S CB 1.965 65.233 63.200 0.113 0.000 1.085 285 S HN 0.656 nan 8.310 nan 0.000 0.480 286 L N 1.793 122.730 121.223 -0.477 0.000 2.257 286 L HA 0.505 4.845 4.340 -0.000 0.000 0.290 286 L C 0.105 176.807 176.870 -0.280 0.000 1.044 286 L CA -0.120 54.286 54.840 -0.724 0.000 0.810 286 L CB 0.866 42.298 42.059 -1.043 0.000 1.193 286 L HN 0.931 nan 8.230 nan 0.000 0.425 287 E N 4.296 124.380 120.200 -0.194 0.000 2.180 287 E HA 0.258 4.607 4.350 -0.000 0.000 0.283 287 E C -1.299 175.220 176.600 -0.135 0.000 1.061 287 E CA -0.471 55.854 56.400 -0.124 0.000 0.861 287 E CB 0.916 30.558 29.700 -0.096 0.000 1.056 287 E HN 0.533 nan 8.360 nan 0.000 0.407 288 V N 6.991 126.843 119.914 -0.102 0.000 2.383 288 V HA 0.212 4.332 4.120 -0.000 0.000 0.275 288 V C 0.085 176.125 176.094 -0.091 0.000 1.036 288 V CA -0.520 61.726 62.300 -0.090 0.000 0.889 288 V CB 1.007 32.805 31.823 -0.042 0.000 0.985 288 V HN 0.608 nan 8.190 nan 0.000 0.459 289 L N 4.597 125.736 121.223 -0.140 0.000 2.283 289 L HA 0.456 4.796 4.340 -0.000 0.000 0.281 289 L C 0.830 177.693 176.870 -0.013 0.000 1.033 289 L CA -0.414 54.363 54.840 -0.105 0.000 0.848 289 L CB 1.123 43.050 42.059 -0.221 0.000 1.226 289 L HN 0.563 nan 8.230 nan 0.000 0.429 290 D N 2.847 123.252 120.400 0.009 0.000 2.149 290 D HA -0.035 4.604 4.640 -0.000 0.000 0.201 290 D C 1.596 177.925 176.300 0.048 0.000 0.972 290 D CA 1.590 55.609 54.000 0.031 0.000 0.835 290 D CB 0.599 41.411 40.800 0.021 0.000 0.966 290 D HN 0.896 nan 8.370 nan 0.000 0.476 291 G N 0.330 109.159 108.800 0.047 0.000 2.183 291 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.168 291 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.168 291 G C 0.513 175.439 174.900 0.044 0.000 1.008 291 G CA 0.197 45.331 45.100 0.058 0.000 0.677 291 G HN 0.573 nan 8.290 nan 0.000 0.498 292 A N -0.141 122.701 122.820 0.037 0.000 2.577 292 A HA 0.594 4.914 4.320 -0.000 0.000 0.233 292 A C 0.950 178.563 177.584 0.048 0.000 1.076 292 A CA 1.922 53.983 52.037 0.040 0.000 0.767 292 A CB 0.182 19.203 19.000 0.034 0.000 1.017 292 A HN 1.180 nan 8.150 nan 0.000 0.511 293 T N -0.788 113.805 114.554 0.065 0.000 2.590 293 T HA 0.691 5.041 4.350 -0.000 0.000 0.282 293 T C -0.292 174.503 174.700 0.159 0.000 0.989 293 T CA 0.450 62.598 62.100 0.080 0.000 1.091 293 T CB 0.528 69.430 68.868 0.056 0.000 1.460 293 T HN 1.252 nan 8.240 nan 0.000 0.499 294 H N 0.000 119.074 119.070 0.007 0.000 2.539 294 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 294 H CA 0.000 56.051 56.048 0.006 0.000 1.023 294 H CB 0.000 29.765 29.762 0.005 0.000 1.292 294 H HN 0.000 nan 8.280 nan 0.000 0.496