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 1dqp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MICSVTGKPV KDVLSTFFKD RNDVLESEVK KFHLLATFEE CKALAADTAR DATA SEQUENCE RMNEYYKDVA EPVTLVALLT GAYLYASLLT VHLTFPYTLH FVKVSSYKGT DATA SEQUENCE RQESVVFDEE DLKQLKEKRE VVLIDEYVDS GHTIFSIQEQ IKHAKICSCF DATA SEQUENCE VKDVDAIKKH SALADTKMFY GYTPMPKGSW LIGFGLDDNG LRRGWAHLFD DATA SEQUENCE INLSESEVTE FRRRLTEHIK GLNINGVNRY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N -2.535 118.029 120.570 -0.009 0.000 3.042 2 I HA 0.844 5.013 4.170 -0.001 0.000 0.310 2 I C 0.234 176.338 176.117 -0.022 0.000 1.117 2 I CA -1.343 59.950 61.300 -0.012 0.000 1.003 2 I CB 1.568 39.562 38.000 -0.009 0.000 1.228 2 I HN 0.370 nan 8.210 nan 0.000 0.443 3 C N 3.287 122.574 119.300 -0.021 0.000 2.629 3 C HA 0.262 4.721 4.460 -0.001 0.000 0.410 3 C C 1.952 176.926 174.990 -0.026 0.000 1.339 3 C CA 0.454 59.456 59.018 -0.027 0.000 1.810 3 C CB 0.033 27.765 27.740 -0.014 0.000 2.549 3 C HN 0.947 nan 8.230 nan 0.000 0.589 4 S N 3.734 119.412 115.700 -0.037 0.000 2.555 4 S HA -0.057 4.413 4.470 -0.001 0.000 0.230 4 S C 1.075 175.653 174.600 -0.036 0.000 0.978 4 S CA 1.073 59.248 58.200 -0.041 0.000 0.934 4 S CB -0.195 62.971 63.200 -0.056 0.000 0.766 4 S HN 0.759 nan 8.310 nan 0.000 0.533 5 V N 2.157 122.054 119.914 -0.029 0.000 2.599 5 V HA -0.017 4.103 4.120 -0.001 0.000 0.237 5 V C 3.005 179.089 176.094 -0.017 0.000 1.081 5 V CA 1.657 63.941 62.300 -0.027 0.000 1.107 5 V CB -0.728 31.079 31.823 -0.028 0.000 0.808 5 V HN 0.741 nan 8.190 nan 0.000 0.486 6 T N -2.067 112.483 114.554 -0.007 0.000 2.985 6 T HA 0.166 4.516 4.350 -0.001 0.000 0.266 6 T C 1.655 176.355 174.700 0.000 0.000 1.076 6 T CA 1.460 63.561 62.100 0.002 0.000 1.135 6 T CB 0.342 69.219 68.868 0.016 0.000 0.890 6 T HN 1.106 nan 8.240 nan 0.000 0.480 7 G N 1.352 110.149 108.800 -0.005 0.000 2.176 7 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.253 7 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.253 7 G C 0.007 174.908 174.900 0.001 0.000 0.979 7 G CA 0.327 45.425 45.100 -0.005 0.000 0.641 7 G HN 0.873 nan 8.290 nan 0.000 0.530 8 K N 1.334 121.738 120.400 0.006 0.000 2.270 8 K HA 0.446 4.766 4.320 -0.001 0.000 0.276 8 K C -2.315 174.290 176.600 0.008 0.000 1.023 8 K CA -1.801 54.492 56.287 0.011 0.000 0.955 8 K CB 0.802 33.315 32.500 0.021 0.000 0.975 8 K HN -0.010 nan 8.250 nan 0.000 0.471 9 P HA -0.093 nan 4.420 nan 0.000 0.264 9 P C 0.556 177.863 177.300 0.010 0.000 1.193 9 P CA -0.105 63.002 63.100 0.011 0.000 0.763 9 P CB 0.718 32.429 31.700 0.018 0.000 0.810 10 V N 4.452 124.367 119.914 0.002 0.000 2.469 10 V HA -0.270 3.850 4.120 -0.001 0.000 0.251 10 V C 2.321 178.428 176.094 0.022 0.000 1.064 10 V CA 1.904 64.198 62.300 -0.010 0.000 1.066 10 V CB -0.925 30.890 31.823 -0.013 0.000 0.667 10 V HN 0.677 nan 8.190 nan 0.000 0.461 11 K N 0.016 120.440 120.400 0.040 0.000 2.063 11 K HA -0.249 4.071 4.320 -0.001 0.000 0.208 11 K C 1.742 178.387 176.600 0.075 0.000 1.048 11 K CA 2.069 58.395 56.287 0.064 0.000 0.928 11 K CB -0.179 32.353 32.500 0.053 0.000 0.713 11 K HN 0.465 nan 8.250 nan 0.000 0.442 12 D N 0.062 120.496 120.400 0.057 0.000 2.162 12 D HA -0.094 4.546 4.640 -0.001 0.000 0.203 12 D C 1.988 178.331 176.300 0.072 0.000 0.967 12 D CA 0.732 54.769 54.000 0.062 0.000 0.840 12 D CB -0.065 40.762 40.800 0.046 0.000 0.972 12 D HN 0.039 nan 8.370 nan 0.000 0.482 13 V N 1.318 121.261 119.914 0.049 0.000 2.343 13 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 13 V C 2.608 178.748 176.094 0.077 0.000 1.051 13 V CA 1.196 63.521 62.300 0.042 0.000 1.036 13 V CB -0.400 31.392 31.823 -0.052 0.000 0.654 13 V HN 0.198 nan 8.190 nan 0.000 0.451 14 L N -0.650 120.628 121.223 0.093 0.000 2.056 14 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 14 L C 2.627 179.706 176.870 0.348 0.000 1.078 14 L CA 1.442 56.432 54.840 0.249 0.000 0.749 14 L CB -0.586 41.663 42.059 0.316 0.000 0.901 14 L HN 0.286 nan 8.230 nan 0.000 0.433 15 S N -0.703 115.134 115.700 0.230 0.000 2.368 15 S HA -0.172 4.298 4.470 -0.001 0.000 0.225 15 S C 2.006 176.697 174.600 0.150 0.000 1.030 15 S CA 1.841 60.158 58.200 0.195 0.000 0.999 15 S CB -0.244 63.029 63.200 0.121 0.000 0.844 15 S HN 0.439 nan 8.310 nan 0.000 0.459 16 T N 1.464 116.091 114.554 0.121 0.000 2.746 16 T HA -0.049 4.300 4.350 -0.001 0.000 0.267 16 T C 1.429 176.151 174.700 0.036 0.000 1.039 16 T CA 1.123 63.269 62.100 0.077 0.000 1.142 16 T CB -0.435 68.485 68.868 0.088 0.000 0.866 16 T HN 0.436 nan 8.240 nan 0.000 0.444 17 F N 0.700 120.601 119.950 -0.082 0.000 2.134 17 F HA -0.024 4.503 4.527 -0.001 0.000 0.299 17 F C 1.497 177.020 175.800 -0.461 0.000 1.097 17 F CA 1.333 59.157 58.000 -0.293 0.000 1.264 17 F CB -0.244 38.514 39.000 -0.402 0.000 1.001 17 F HN 0.130 nan 8.300 nan 0.000 0.479 18 F N 0.270 120.159 119.950 -0.101 0.000 2.789 18 F HA 0.112 4.639 4.527 -0.000 0.000 0.300 18 F C 1.001 176.703 175.800 -0.164 0.000 1.132 18 F CA -0.005 57.877 58.000 -0.197 0.000 1.404 18 F CB -0.306 38.681 39.000 -0.023 0.000 1.114 18 F HN -0.318 nan 8.300 nan 0.000 0.584 19 K N 1.832 122.236 120.400 0.007 0.000 2.436 19 K HA -0.081 4.238 4.320 -0.001 0.000 0.282 19 K C -0.256 176.313 176.600 -0.051 0.000 1.044 19 K CA 0.216 56.502 56.287 -0.002 0.000 1.028 19 K CB 0.032 32.530 32.500 -0.004 0.000 0.919 19 K HN 0.120 nan 8.250 nan 0.000 0.474 20 D N 2.604 122.992 120.400 -0.020 0.000 2.697 20 D HA -0.205 4.434 4.640 -0.001 0.000 0.235 20 D C -0.551 175.714 176.300 -0.058 0.000 1.167 20 D CA 1.012 54.994 54.000 -0.030 0.000 0.656 20 D CB -0.534 40.249 40.800 -0.029 0.000 1.025 20 D HN 0.600 nan 8.370 nan 0.000 0.419 21 R N 0.305 120.770 120.500 -0.057 0.000 2.573 21 R HA 0.392 4.732 4.340 -0.001 0.000 0.272 21 R C 1.146 177.444 176.300 -0.004 0.000 1.009 21 R CA -0.667 55.386 56.100 -0.079 0.000 1.059 21 R CB 0.758 30.981 30.300 -0.128 0.000 1.112 21 R HN -0.027 nan 8.270 nan 0.000 0.517 22 N N 1.225 119.931 118.700 0.010 0.000 2.291 22 N HA 0.010 4.749 4.740 -0.001 0.000 0.244 22 N C -0.783 174.769 175.510 0.070 0.000 1.216 22 N CA 0.208 53.279 53.050 0.035 0.000 0.879 22 N CB 0.686 39.183 38.487 0.017 0.000 1.167 22 N HN 0.560 nan 8.380 nan 0.000 0.515 23 D N -0.785 119.690 120.400 0.125 0.000 2.620 23 D HA 0.169 4.808 4.640 -0.001 0.000 0.260 23 D C -0.103 176.354 176.300 0.262 0.000 1.367 23 D CA -0.593 53.515 54.000 0.180 0.000 0.805 23 D CB 0.193 41.136 40.800 0.239 0.000 1.096 23 D HN -0.131 nan 8.370 nan 0.000 0.488 24 V N -0.046 120.013 119.914 0.241 0.000 3.036 24 V HA 0.323 4.442 4.120 -0.001 0.000 0.288 24 V C -1.660 174.542 176.094 0.181 0.000 1.407 24 V CA -0.903 61.566 62.300 0.281 0.000 0.983 24 V CB 1.883 34.013 31.823 0.512 0.000 1.128 24 V HN 0.141 nan 8.190 nan 0.000 0.439 25 L N 4.061 125.373 121.223 0.147 0.000 2.399 25 L HA 0.455 4.794 4.340 -0.001 0.000 0.266 25 L C 1.543 178.453 176.870 0.067 0.000 1.114 25 L CA -0.121 54.772 54.840 0.088 0.000 0.804 25 L CB 1.478 43.576 42.059 0.064 0.000 1.146 25 L HN 0.990 nan 8.230 nan 0.000 0.451 26 E N 0.332 120.553 120.200 0.036 0.000 2.118 26 E HA -0.244 4.106 4.350 -0.001 0.000 0.195 26 E C 1.725 178.320 176.600 -0.010 0.000 0.992 26 E CA 1.745 58.148 56.400 0.006 0.000 0.804 26 E CB -0.397 29.307 29.700 0.006 0.000 0.741 26 E HN 0.652 nan 8.360 nan 0.000 0.458 27 S N 0.056 115.758 115.700 0.004 0.000 2.447 27 S HA -0.097 4.372 4.470 -0.001 0.000 0.233 27 S C 1.701 176.297 174.600 -0.008 0.000 1.006 27 S CA 0.926 59.123 58.200 -0.005 0.000 0.957 27 S CB -0.215 62.985 63.200 -0.001 0.000 0.773 27 S HN 0.391 nan 8.310 nan 0.000 0.507 28 E N 0.615 120.830 120.200 0.025 0.000 2.385 28 E HA 0.108 4.458 4.350 -0.001 0.000 0.194 28 E C 1.753 178.410 176.600 0.094 0.000 1.013 28 E CA 0.279 56.715 56.400 0.059 0.000 0.866 28 E CB -0.035 29.765 29.700 0.166 0.000 0.832 28 E HN 0.348 nan 8.360 nan 0.000 0.500 29 V N 2.834 122.741 119.914 -0.011 0.000 2.324 29 V HA -0.332 3.787 4.120 -0.001 0.000 0.250 29 V C 2.289 178.282 176.094 -0.168 0.000 1.060 29 V CA 2.357 64.508 62.300 -0.248 0.000 1.042 29 V CB -0.567 30.928 31.823 -0.546 0.000 0.650 29 V HN 0.369 nan 8.190 nan 0.000 0.450 30 K N 1.147 121.481 120.400 -0.109 0.000 2.442 30 K HA -0.190 4.130 4.320 -0.001 0.000 0.198 30 K C 1.978 178.529 176.600 -0.082 0.000 1.042 30 K CA 1.529 57.786 56.287 -0.051 0.000 0.958 30 K CB -0.274 32.215 32.500 -0.019 0.000 0.766 30 K HN 0.467 nan 8.250 nan 0.000 0.474 31 K N 0.942 121.195 120.400 -0.244 0.000 2.288 31 K HA -0.028 4.291 4.320 -0.001 0.000 0.201 31 K C -0.608 175.428 176.600 -0.940 0.000 1.048 31 K CA 0.314 56.271 56.287 -0.550 0.000 0.956 31 K CB 0.056 32.123 32.500 -0.722 0.000 0.746 31 K HN 0.100 nan 8.250 nan 0.000 0.461 32 F N 2.589 122.360 119.950 -0.298 0.000 2.391 32 F HA 0.223 4.749 4.527 -0.002 0.000 0.359 32 F C 0.006 175.796 175.800 -0.017 0.000 1.122 32 F CA -1.004 56.836 58.000 -0.267 0.000 1.120 32 F CB 0.782 39.599 39.000 -0.304 0.000 1.142 32 F HN -0.003 nan 8.300 nan 0.000 0.483 33 H N 4.561 123.881 119.070 0.418 0.000 2.519 33 H HA 0.248 4.804 4.556 -0.001 0.000 0.316 33 H C -0.299 175.268 175.328 0.398 0.000 1.065 33 H CA -0.955 55.294 56.048 0.335 0.000 1.264 33 H CB 1.742 31.595 29.762 0.151 0.000 1.413 33 H HN 0.612 nan 8.280 nan 0.000 0.465 34 L N 4.122 125.578 121.223 0.388 0.000 2.418 34 L HA 0.024 4.364 4.340 -0.001 0.000 0.274 34 L C 0.461 177.308 176.870 -0.038 0.000 1.135 34 L CA -0.024 54.801 54.840 -0.024 0.000 0.870 34 L CB 0.190 42.147 42.059 -0.171 0.000 1.154 34 L HN 0.594 nan 8.230 nan 0.000 0.462 35 L N 5.177 126.311 121.223 -0.147 0.000 2.286 35 L HA 0.427 4.767 4.340 -0.001 0.000 0.203 35 L C 0.572 177.447 176.870 0.008 0.000 1.068 35 L CA 0.374 55.148 54.840 -0.110 0.000 0.811 35 L CB 0.013 41.806 42.059 -0.444 0.000 0.989 35 L HN 0.737 nan 8.230 nan 0.000 0.467 36 A N -0.018 122.712 122.820 -0.150 0.000 2.437 36 A HA 0.524 4.844 4.320 -0.001 0.000 0.293 36 A C -0.092 177.415 177.584 -0.127 0.000 1.038 36 A CA -0.457 51.529 52.037 -0.085 0.000 0.708 36 A CB 0.834 19.816 19.000 -0.031 0.000 1.251 36 A HN 0.157 nan 8.150 nan 0.000 0.409 37 T N -0.373 114.137 114.554 -0.073 0.000 2.802 37 T HA 0.311 4.661 4.350 -0.001 0.000 0.305 37 T C 0.964 175.815 174.700 0.252 0.000 1.053 37 T CA 0.087 62.224 62.100 0.061 0.000 1.058 37 T CB 0.162 69.048 68.868 0.030 0.000 0.988 37 T HN 0.835 nan 8.240 nan 0.000 0.539 38 F N 1.354 121.457 119.950 0.255 0.000 2.126 38 F HA -0.040 4.487 4.527 0.000 0.000 0.299 38 F C 2.293 178.134 175.800 0.067 0.000 1.096 38 F CA 1.633 59.670 58.000 0.062 0.000 1.255 38 F CB -0.779 38.172 39.000 -0.082 0.000 0.997 38 F HN 0.643 nan 8.300 nan 0.000 0.479 39 E N 0.490 120.730 120.200 0.066 0.000 2.118 39 E HA -0.218 4.131 4.350 -0.001 0.000 0.195 39 E C 2.160 178.727 176.600 -0.055 0.000 0.992 39 E CA 1.526 57.882 56.400 -0.073 0.000 0.804 39 E CB -0.384 29.310 29.700 -0.009 0.000 0.741 39 E HN 0.611 nan 8.360 nan 0.000 0.458 40 E N -0.176 120.017 120.200 -0.010 0.000 2.072 40 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 40 E C 2.275 178.854 176.600 -0.036 0.000 0.985 40 E CA 1.063 57.447 56.400 -0.026 0.000 0.801 40 E CB -0.104 29.581 29.700 -0.024 0.000 0.750 40 E HN 0.220 nan 8.360 nan 0.000 0.452 41 C N 1.114 120.390 119.300 -0.040 0.000 2.425 41 C HA -0.087 4.373 4.460 -0.001 0.000 0.277 41 C C 2.373 177.346 174.990 -0.027 0.000 1.280 41 C CA 0.541 59.478 59.018 -0.135 0.000 1.744 41 C CB -0.565 26.942 27.740 -0.388 0.000 1.989 41 C HN 0.370 nan 8.230 nan 0.000 0.491 42 K N 1.060 121.431 120.400 -0.047 0.000 2.147 42 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 42 K C 2.221 178.818 176.600 -0.005 0.000 1.049 42 K CA 1.474 57.738 56.287 -0.040 0.000 0.936 42 K CB -0.264 32.103 32.500 -0.222 0.000 0.722 42 K HN 0.509 nan 8.250 nan 0.000 0.446 43 A N 1.409 124.208 122.820 -0.034 0.000 1.898 43 A HA -0.095 4.225 4.320 -0.001 0.000 0.216 43 A C 2.102 179.684 177.584 -0.004 0.000 1.181 43 A CA 1.051 53.070 52.037 -0.031 0.000 0.620 43 A CB -0.519 18.458 19.000 -0.039 0.000 0.819 43 A HN 0.134 nan 8.150 nan 0.000 0.442 44 L N -0.746 120.474 121.223 -0.004 0.000 2.046 44 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 44 L C 3.067 179.973 176.870 0.061 0.000 1.077 44 L CA 1.072 55.914 54.840 0.003 0.000 0.747 44 L CB -0.520 41.458 42.059 -0.134 0.000 0.896 44 L HN 0.437 nan 8.230 nan 0.000 0.432 45 A N -0.058 122.840 122.820 0.130 0.000 1.930 45 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 45 A C 2.520 180.204 177.584 0.168 0.000 1.175 45 A CA 1.531 53.742 52.037 0.290 0.000 0.627 45 A CB -0.601 18.636 19.000 0.395 0.000 0.815 45 A HN 0.386 nan 8.150 nan 0.000 0.443 46 A N -0.108 122.760 122.820 0.081 0.000 1.930 46 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 46 A C 1.814 179.388 177.584 -0.017 0.000 1.175 46 A CA 2.061 54.077 52.037 -0.035 0.000 0.627 46 A CB -0.596 18.301 19.000 -0.172 0.000 0.815 46 A HN 0.541 nan 8.150 nan 0.000 0.443 47 D N -0.388 120.021 120.400 0.014 0.000 2.117 47 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 47 D C 2.197 178.523 176.300 0.043 0.000 0.982 47 D CA 2.247 56.259 54.000 0.020 0.000 0.828 47 D CB -0.139 40.684 40.800 0.039 0.000 0.967 47 D HN 0.481 nan 8.370 nan 0.000 0.464 48 T N -2.137 112.464 114.554 0.079 0.000 2.867 48 T HA -0.001 4.349 4.350 -0.001 0.000 0.268 48 T C 2.050 176.771 174.700 0.034 0.000 1.057 48 T CA 1.234 63.389 62.100 0.090 0.000 1.136 48 T CB -0.553 68.428 68.868 0.188 0.000 0.874 48 T HN 0.117 nan 8.240 nan 0.000 0.466 49 A N 2.024 124.873 122.820 0.047 0.000 1.898 49 A HA 0.022 4.342 4.320 -0.001 0.000 0.216 49 A C 2.525 180.143 177.584 0.057 0.000 1.181 49 A CA 1.544 53.610 52.037 0.047 0.000 0.620 49 A CB -0.800 18.259 19.000 0.098 0.000 0.819 49 A HN 0.532 nan 8.150 nan 0.000 0.442 50 R N -0.366 120.155 120.500 0.034 0.000 2.083 50 R HA -0.156 4.184 4.340 -0.001 0.000 0.237 50 R C 2.362 178.689 176.300 0.046 0.000 1.137 50 R CA 1.810 57.930 56.100 0.033 0.000 0.951 50 R CB -0.268 30.035 30.300 0.005 0.000 0.851 50 R HN 0.511 nan 8.270 nan 0.000 0.434 51 R N -0.314 120.210 120.500 0.040 0.000 2.092 51 R HA -0.052 4.288 4.340 -0.001 0.000 0.231 51 R C 2.386 178.697 176.300 0.019 0.000 1.119 51 R CA 1.855 57.995 56.100 0.068 0.000 0.970 51 R CB -0.152 30.222 30.300 0.123 0.000 0.864 51 R HN 0.327 nan 8.270 nan 0.000 0.440 52 M N 0.222 119.735 119.600 -0.145 0.000 2.254 52 M HA -0.097 4.383 4.480 -0.001 0.000 0.265 52 M C 1.473 177.789 176.300 0.027 0.000 1.066 52 M CA 1.149 56.267 55.300 -0.303 0.000 1.123 52 M CB -0.213 32.204 32.600 -0.305 0.000 1.388 52 M HN 0.067 nan 8.290 nan 0.000 0.425 53 N N 0.586 119.401 118.700 0.191 0.000 2.120 53 N HA -0.178 4.562 4.740 -0.001 0.000 0.188 53 N C 1.639 177.232 175.510 0.138 0.000 1.024 53 N CA 1.368 54.594 53.050 0.294 0.000 0.852 53 N CB -0.321 38.309 38.487 0.238 0.000 1.003 53 N HN 0.325 nan 8.380 nan 0.000 0.424 54 E N 0.123 120.373 120.200 0.083 0.000 2.072 54 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 54 E C 1.904 178.504 176.600 0.001 0.000 0.985 54 E CA 0.882 57.310 56.400 0.047 0.000 0.801 54 E CB -0.491 29.241 29.700 0.053 0.000 0.750 54 E HN 0.419 nan 8.360 nan 0.000 0.452 55 Y N -0.461 119.752 120.300 -0.145 0.000 2.128 55 Y HA -0.209 4.341 4.550 -0.001 0.000 0.284 55 Y C 1.202 176.848 175.900 -0.423 0.000 1.154 55 Y CA 1.971 59.901 58.100 -0.284 0.000 1.149 55 Y CB -0.165 38.095 38.460 -0.332 0.000 0.976 55 Y HN 0.137 nan 8.280 nan 0.000 0.505 56 Y N 1.007 121.172 120.300 -0.225 0.000 2.532 56 Y HA 0.086 4.635 4.550 -0.001 0.000 0.283 56 Y C 1.912 177.680 175.900 -0.221 0.000 1.181 56 Y CA -0.195 57.657 58.100 -0.414 0.000 1.256 56 Y CB -0.142 37.644 38.460 -1.124 0.000 1.112 56 Y HN 0.152 nan 8.280 nan 0.000 0.521 57 K N -0.490 119.912 120.400 0.003 0.000 2.218 57 K HA -0.181 4.139 4.320 -0.001 0.000 0.205 57 K C 0.028 176.664 176.600 0.060 0.000 1.046 57 K CA 1.985 58.314 56.287 0.069 0.000 0.933 57 K CB -0.018 32.504 32.500 0.037 0.000 0.728 57 K HN 0.201 nan 8.250 nan 0.000 0.454 58 D N 1.342 121.751 120.400 0.016 0.000 2.462 58 D HA 0.071 4.710 4.640 -0.001 0.000 0.221 58 D C -0.332 175.989 176.300 0.036 0.000 1.173 58 D CA -0.245 53.766 54.000 0.018 0.000 0.831 58 D CB 0.773 41.562 40.800 -0.018 0.000 1.001 58 D HN 0.008 nan 8.370 nan 0.000 0.499 59 V N 1.444 121.405 119.914 0.077 0.000 2.694 59 V HA 0.098 4.218 4.120 -0.001 0.000 0.306 59 V C 1.237 177.379 176.094 0.079 0.000 1.054 59 V CA 0.536 62.897 62.300 0.101 0.000 1.161 59 V CB 1.254 33.168 31.823 0.152 0.000 0.916 59 V HN 0.259 nan 8.190 nan 0.000 0.490 60 A N 5.230 128.087 122.820 0.061 0.000 2.195 60 A HA 0.295 4.615 4.320 -0.001 0.000 0.210 60 A C 0.635 178.246 177.584 0.045 0.000 1.165 60 A CA 0.649 52.713 52.037 0.046 0.000 0.806 60 A CB -0.097 18.921 19.000 0.031 0.000 0.847 60 A HN 0.975 nan 8.150 nan 0.000 0.482 61 E N -0.665 119.568 120.200 0.055 0.000 2.408 61 E HA 0.548 4.897 4.350 -0.001 0.000 0.275 61 E C -3.229 173.407 176.600 0.060 0.000 0.935 61 E CA -2.605 53.824 56.400 0.047 0.000 0.775 61 E CB 0.872 30.596 29.700 0.040 0.000 1.277 61 E HN -0.110 nan 8.360 nan 0.000 0.455 62 P HA 0.018 nan 4.420 nan 0.000 0.268 62 P C -0.594 176.752 177.300 0.076 0.000 1.204 62 P CA -0.254 62.887 63.100 0.069 0.000 0.768 62 P CB 0.604 32.323 31.700 0.031 0.000 0.842 63 V N 3.488 123.462 119.914 0.100 0.000 2.775 63 V HA 0.116 4.236 4.120 -0.001 0.000 0.299 63 V C 0.673 176.828 176.094 0.101 0.000 1.062 63 V CA 0.290 62.600 62.300 0.017 0.000 1.063 63 V CB 0.853 32.577 31.823 -0.165 0.000 0.994 63 V HN 0.519 nan 8.190 nan 0.000 0.483 64 T N 6.617 121.219 114.554 0.080 0.000 2.762 64 T HA 0.474 4.823 4.350 -0.001 0.000 0.303 64 T C -0.214 174.517 174.700 0.052 0.000 0.977 64 T CA -0.152 62.014 62.100 0.109 0.000 0.961 64 T CB -0.092 68.853 68.868 0.129 0.000 0.944 64 T HN 0.326 nan 8.240 nan 0.000 0.481 65 L N 3.871 125.113 121.223 0.032 0.000 2.275 65 L HA 0.619 4.959 4.340 -0.001 0.000 0.288 65 L C -0.390 176.344 176.870 -0.226 0.000 1.046 65 L CA -0.971 53.813 54.840 -0.093 0.000 0.805 65 L CB 1.322 43.277 42.059 -0.173 0.000 1.193 65 L HN 0.304 nan 8.230 nan 0.000 0.426 66 V N 2.684 122.435 119.914 -0.271 0.000 2.409 66 V HA 0.561 4.680 4.120 -0.001 0.000 0.290 66 V C 0.166 176.080 176.094 -0.301 0.000 1.017 66 V CA -0.577 61.473 62.300 -0.416 0.000 0.841 66 V CB 1.531 33.171 31.823 -0.305 0.000 1.003 66 V HN 0.852 nan 8.190 nan 0.000 0.426 67 A N 5.820 128.359 122.820 -0.468 0.000 2.301 67 A HA 0.834 5.153 4.320 -0.001 0.000 0.312 67 A C -0.435 177.100 177.584 -0.081 0.000 1.182 67 A CA -0.567 51.259 52.037 -0.353 0.000 0.826 67 A CB 0.652 19.199 19.000 -0.755 0.000 1.134 67 A HN 0.838 nan 8.150 nan 0.000 0.501 68 L N 3.575 124.836 121.223 0.064 0.000 2.283 68 L HA 0.232 4.572 4.340 -0.001 0.000 0.287 68 L C -0.237 176.760 176.870 0.211 0.000 1.073 68 L CA -0.193 54.723 54.840 0.126 0.000 0.822 68 L CB 0.326 42.440 42.059 0.091 0.000 1.186 68 L HN 0.621 nan 8.230 nan 0.000 0.436 69 L N 3.070 124.437 121.223 0.241 0.000 2.467 69 L HA 0.094 4.434 4.340 -0.001 0.000 0.270 69 L C 1.371 178.325 176.870 0.140 0.000 1.205 69 L CA 0.157 55.131 54.840 0.223 0.000 0.828 69 L CB 0.740 42.898 42.059 0.166 0.000 1.101 69 L HN 0.635 nan 8.230 nan 0.000 0.479 70 T N 0.066 114.696 114.554 0.126 0.000 3.033 70 T HA -0.007 4.343 4.350 -0.001 0.000 0.248 70 T C 1.757 176.613 174.700 0.260 0.000 1.040 70 T CA 0.623 62.800 62.100 0.128 0.000 1.133 70 T CB 0.046 68.938 68.868 0.040 0.000 0.895 70 T HN 0.892 nan 8.240 nan 0.000 0.465 71 G N 1.702 110.641 108.800 0.231 0.000 2.507 71 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.221 71 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.221 71 G C 1.650 176.686 174.900 0.227 0.000 1.119 71 G CA 0.935 46.182 45.100 0.245 0.000 0.751 71 G HN 0.587 nan 8.290 nan 0.000 0.574 72 A N 0.418 123.396 122.820 0.263 0.000 2.209 72 A HA 0.144 4.464 4.320 -0.001 0.000 0.212 72 A C 1.962 179.711 177.584 0.275 0.000 1.158 72 A CA 1.316 53.504 52.037 0.252 0.000 0.742 72 A CB -0.631 18.521 19.000 0.254 0.000 0.790 72 A HN 0.779 nan 8.150 nan 0.000 0.472 73 Y N -1.485 118.951 120.300 0.226 0.000 2.207 73 Y HA -0.168 4.381 4.550 -0.001 0.000 0.287 73 Y C 1.779 177.739 175.900 0.101 0.000 1.156 73 Y CA 1.464 59.696 58.100 0.219 0.000 1.182 73 Y CB -0.480 37.984 38.460 0.006 0.000 0.979 73 Y HN 0.189 nan 8.280 nan 0.000 0.521 74 L N -0.828 119.830 121.223 -0.941 0.000 2.023 74 L HA -0.165 4.174 4.340 -0.001 0.000 0.205 74 L C 2.590 179.261 176.870 -0.331 0.000 1.073 74 L CA 1.760 56.136 54.840 -0.774 0.000 0.745 74 L CB -0.655 40.826 42.059 -0.963 0.000 0.900 74 L HN 0.396 nan 8.230 nan 0.000 0.435 75 Y N 0.893 120.912 120.300 -0.469 0.000 2.165 75 Y HA -0.295 4.255 4.550 -0.001 0.000 0.286 75 Y C 2.377 178.248 175.900 -0.048 0.000 1.155 75 Y CA 1.437 59.422 58.100 -0.191 0.000 1.164 75 Y CB -0.666 37.757 38.460 -0.062 0.000 0.978 75 Y HN 0.229 nan 8.280 nan 0.000 0.513 76 A N -0.256 122.462 122.820 -0.169 0.000 1.940 76 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 76 A C 2.505 179.992 177.584 -0.162 0.000 1.176 76 A CA 2.433 54.332 52.037 -0.230 0.000 0.631 76 A CB -1.359 17.616 19.000 -0.042 0.000 0.814 76 A HN 0.624 nan 8.150 nan 0.000 0.446 77 S N -0.186 115.474 115.700 -0.066 0.000 2.402 77 S HA -0.025 4.444 4.470 -0.001 0.000 0.229 77 S C 1.756 176.298 174.600 -0.095 0.000 1.021 77 S CA 1.354 59.526 58.200 -0.047 0.000 0.974 77 S CB -0.589 62.608 63.200 -0.005 0.000 0.800 77 S HN 0.455 nan 8.310 nan 0.000 0.484 78 L N -0.109 121.068 121.223 -0.077 0.000 2.341 78 L HA 0.200 4.540 4.340 -0.001 0.000 0.214 78 L C 2.414 179.252 176.870 -0.053 0.000 1.115 78 L CA 0.427 55.256 54.840 -0.017 0.000 0.820 78 L CB -0.362 41.790 42.059 0.155 0.000 0.944 78 L HN 0.308 nan 8.230 nan 0.000 0.452 79 L N -0.344 120.750 121.223 -0.216 0.000 2.121 79 L HA -0.078 4.262 4.340 -0.001 0.000 0.200 79 L C 2.696 179.443 176.870 -0.205 0.000 1.077 79 L CA 2.095 56.788 54.840 -0.244 0.000 0.766 79 L CB -0.675 41.044 42.059 -0.567 0.000 0.931 79 L HN 0.290 nan 8.230 nan 0.000 0.452 80 T N -2.068 112.330 114.554 -0.261 0.000 2.803 80 T HA -0.183 4.166 4.350 -0.001 0.000 0.269 80 T C 1.796 176.427 174.700 -0.114 0.000 1.052 80 T CA 1.548 63.503 62.100 -0.243 0.000 1.136 80 T CB -1.563 67.199 68.868 -0.177 0.000 0.864 80 T HN 0.325 nan 8.240 nan 0.000 0.467 81 V N -1.095 118.719 119.914 -0.166 0.000 3.078 81 V HA -0.026 4.093 4.120 -0.001 0.000 0.265 81 V C 1.891 177.942 176.094 -0.071 0.000 1.122 81 V CA 1.287 63.498 62.300 -0.148 0.000 1.141 81 V CB -1.139 30.485 31.823 -0.333 0.000 0.735 81 V HN 0.566 nan 8.190 nan 0.000 0.498 82 H N -0.195 118.930 119.070 0.093 0.000 2.652 82 H HA 0.479 5.035 4.556 -0.001 0.000 0.274 82 H C 0.733 176.062 175.328 0.001 0.000 1.021 82 H CA -0.381 55.704 56.048 0.061 0.000 1.187 82 H CB 0.346 30.133 29.762 0.041 0.000 1.505 82 H HN 0.402 nan 8.280 nan 0.000 0.530 83 L N 1.656 122.893 121.223 0.023 0.000 2.397 83 L HA 0.101 4.440 4.340 -0.001 0.000 0.271 83 L C 1.303 178.128 176.870 -0.075 0.000 1.148 83 L CA 0.240 55.011 54.840 -0.115 0.000 0.825 83 L CB 1.006 42.783 42.059 -0.471 0.000 1.117 83 L HN 0.121 nan 8.230 nan 0.000 0.456 84 T N -2.057 112.477 114.554 -0.032 0.000 3.145 84 T HA 0.256 4.606 4.350 -0.001 0.000 0.281 84 T C -0.133 174.629 174.700 0.104 0.000 1.003 84 T CA -0.429 61.697 62.100 0.044 0.000 0.901 84 T CB -0.263 68.666 68.868 0.102 0.000 1.112 84 T HN 0.312 nan 8.240 nan 0.000 0.535 85 F N 0.427 120.462 119.950 0.143 0.000 2.541 85 F HA 0.886 5.413 4.527 -0.001 0.000 0.331 85 F C -2.880 172.999 175.800 0.131 0.000 1.057 85 F CA -3.370 54.703 58.000 0.122 0.000 0.975 85 F CB 0.150 39.236 39.000 0.144 0.000 1.246 85 F HN -0.284 nan 8.300 nan 0.000 0.484 86 P HA 0.227 nan 4.420 nan 0.000 0.276 86 P C -1.660 175.704 177.300 0.105 0.000 1.230 86 P CA 0.292 63.402 63.100 0.016 0.000 0.776 86 P CB 0.667 32.386 31.700 0.032 0.000 0.888 87 Y N -1.339 118.920 120.300 -0.068 0.000 2.677 87 Y HA 0.644 5.193 4.550 -0.001 0.000 0.334 87 Y C -0.863 175.012 175.900 -0.041 0.000 1.196 87 Y CA -1.163 56.909 58.100 -0.046 0.000 1.059 87 Y CB 0.519 38.918 38.460 -0.101 0.000 1.315 87 Y HN 0.475 nan 8.280 nan 0.000 0.455 88 T N 0.663 115.316 114.554 0.165 0.000 2.940 88 T HA 0.757 5.107 4.350 -0.001 0.000 0.288 88 T C -1.509 173.369 174.700 0.296 0.000 1.033 88 T CA -0.684 61.496 62.100 0.133 0.000 1.033 88 T CB 1.982 70.917 68.868 0.113 0.000 1.079 88 T HN 1.025 nan 8.240 nan 0.000 0.496 89 L N 2.528 123.899 121.223 0.247 0.000 2.436 89 L HA 0.676 5.016 4.340 -0.001 0.000 0.268 89 L C -1.010 175.988 176.870 0.213 0.000 0.974 89 L CA -0.308 54.634 54.840 0.169 0.000 0.826 89 L CB 1.761 43.913 42.059 0.156 0.000 1.291 89 L HN 1.104 nan 8.230 nan 0.000 0.406 90 H N 1.878 120.924 119.070 -0.039 0.000 3.017 90 H HA 0.520 5.076 4.556 -0.001 0.000 0.346 90 H C -1.901 173.382 175.328 -0.076 0.000 1.286 90 H CA -0.845 55.241 56.048 0.063 0.000 1.120 90 H CB 0.962 30.787 29.762 0.106 0.000 1.860 90 H HN 0.437 nan 8.280 nan 0.000 0.542 91 F N 0.821 120.860 119.950 0.149 0.000 2.492 91 F HA 0.479 5.006 4.527 -0.000 0.000 0.327 91 F C 0.342 176.220 175.800 0.130 0.000 1.079 91 F CA -0.841 57.208 58.000 0.082 0.000 0.967 91 F CB 2.267 41.317 39.000 0.083 0.000 1.169 91 F HN 0.533 nan 8.300 nan 0.000 0.472 92 V N 0.217 120.288 119.914 0.261 0.000 2.735 92 V HA 0.568 4.688 4.120 -0.001 0.000 0.310 92 V C -0.664 175.522 176.094 0.154 0.000 1.061 92 V CA -1.210 61.225 62.300 0.225 0.000 0.913 92 V CB 1.801 33.777 31.823 0.255 0.000 1.005 92 V HN 0.807 nan 8.190 nan 0.000 0.428 93 K N 3.608 124.075 120.400 0.112 0.000 3.016 93 K HA 0.493 4.813 4.320 -0.001 0.000 0.226 93 K C 0.079 176.679 176.600 -0.001 0.000 1.245 93 K CA -0.311 56.012 56.287 0.059 0.000 1.174 93 K CB 0.804 33.340 32.500 0.060 0.000 1.572 93 K HN 0.968 nan 8.250 nan 0.000 0.462 94 V N -1.152 118.710 119.914 -0.086 0.000 3.524 94 V HA 0.057 4.177 4.120 -0.001 0.000 0.303 94 V C -0.038 175.993 176.094 -0.105 0.000 1.130 94 V CA -0.227 61.947 62.300 -0.210 0.000 1.225 94 V CB 0.779 32.292 31.823 -0.516 0.000 1.056 94 V HN 0.447 nan 8.190 nan 0.000 0.495 95 S N 0.994 116.639 115.700 -0.092 0.000 2.532 95 S HA 0.542 5.011 4.470 -0.001 0.000 0.301 95 S C -0.205 174.397 174.600 0.003 0.000 1.083 95 S CA -0.351 57.842 58.200 -0.012 0.000 1.025 95 S CB 1.619 64.845 63.200 0.044 0.000 1.056 95 S HN 1.088 nan 8.310 nan 0.000 0.494 96 S N 2.166 117.883 115.700 0.028 0.000 2.512 96 S HA 0.349 4.818 4.470 -0.001 0.000 0.291 96 S C -1.270 173.371 174.600 0.069 0.000 1.151 96 S CA -0.468 57.760 58.200 0.046 0.000 1.120 96 S CB -0.317 62.902 63.200 0.032 0.000 1.029 96 S HN 0.589 nan 8.310 nan 0.000 0.485 97 Y N 4.424 124.722 120.300 -0.003 0.000 2.452 97 Y HA 0.392 4.942 4.550 -0.000 0.000 0.348 97 Y C -0.040 175.859 175.900 -0.003 0.000 0.985 97 Y CA -0.529 57.571 58.100 0.001 0.000 1.214 97 Y CB 0.371 38.835 38.460 0.007 0.000 1.136 97 Y HN 0.382 nan 8.280 nan 0.000 0.523 98 K N 4.795 125.122 120.400 -0.122 0.000 2.250 98 K HA 0.356 4.676 4.320 -0.001 0.000 0.285 98 K C 0.323 176.922 176.600 -0.000 0.000 1.097 98 K CA -0.048 56.208 56.287 -0.051 0.000 0.913 98 K CB 0.580 33.020 32.500 -0.100 0.000 1.179 98 K HN 0.768 nan 8.250 nan 0.000 0.462 99 G N -0.002 108.887 108.800 0.148 0.000 2.522 99 G HA2 0.149 4.109 3.960 -0.001 0.000 0.304 99 G HA3 0.149 4.109 3.960 -0.001 0.000 0.304 99 G C 0.916 175.856 174.900 0.067 0.000 1.210 99 G CA -0.575 44.629 45.100 0.174 0.000 0.960 99 G HN 0.566 nan 8.290 nan 0.000 0.497 100 T N -2.484 112.107 114.554 0.062 0.000 3.007 100 T HA -0.038 4.312 4.350 -0.001 0.000 0.270 100 T C 1.836 176.547 174.700 0.017 0.000 1.107 100 T CA 0.938 63.056 62.100 0.028 0.000 1.118 100 T CB -0.018 68.867 68.868 0.028 0.000 0.889 100 T HN 0.464 nan 8.240 nan 0.000 0.506 101 R N 0.583 121.099 120.500 0.027 0.000 2.287 101 R HA 0.295 4.635 4.340 -0.001 0.000 0.197 101 R C 0.739 177.044 176.300 0.008 0.000 0.900 101 R CA 0.200 56.309 56.100 0.015 0.000 1.052 101 R CB 0.419 30.733 30.300 0.023 0.000 1.117 101 R HN 0.673 nan 8.270 nan 0.000 0.568 102 Q N 0.051 119.864 119.800 0.022 0.000 2.578 102 Q HA 0.274 4.613 4.340 -0.001 0.000 0.284 102 Q C -1.751 174.267 176.000 0.030 0.000 0.960 102 Q CA -0.866 54.944 55.803 0.011 0.000 0.809 102 Q CB 1.639 30.417 28.738 0.067 0.000 1.462 102 Q HN -0.080 nan 8.270 nan 0.000 0.392 103 E N 1.174 121.364 120.200 -0.017 0.000 2.109 103 E HA 0.428 4.777 4.350 -0.001 0.000 0.278 103 E C -1.211 175.453 176.600 0.106 0.000 0.954 103 E CA -0.352 56.062 56.400 0.023 0.000 0.779 103 E CB 1.380 31.030 29.700 -0.082 0.000 1.093 103 E HN 0.569 nan 8.360 nan 0.000 0.401 104 S N 2.443 118.227 115.700 0.140 0.000 2.537 104 S HA 0.361 4.830 4.470 -0.001 0.000 0.301 104 S C -0.620 174.046 174.600 0.110 0.000 1.092 104 S CA -0.774 57.506 58.200 0.134 0.000 1.048 104 S CB 1.810 65.073 63.200 0.105 0.000 1.053 104 S HN 0.378 nan 8.310 nan 0.000 0.501 105 V N 3.262 123.224 119.914 0.081 0.000 2.385 105 V HA 0.239 4.359 4.120 -0.001 0.000 0.269 105 V C -0.257 175.808 176.094 -0.049 0.000 1.043 105 V CA -0.464 61.818 62.300 -0.031 0.000 0.906 105 V CB 1.027 32.788 31.823 -0.103 0.000 0.995 105 V HN 0.674 nan 8.190 nan 0.000 0.467 106 V N 6.869 126.741 119.914 -0.070 0.000 2.385 106 V HA 0.398 4.517 4.120 -0.001 0.000 0.269 106 V C -0.085 175.961 176.094 -0.079 0.000 1.043 106 V CA -0.272 62.027 62.300 -0.001 0.000 0.906 106 V CB 0.517 32.365 31.823 0.041 0.000 0.995 106 V HN 0.585 nan 8.190 nan 0.000 0.467 107 F N 2.172 122.149 119.950 0.044 0.000 2.380 107 F HA 0.382 4.909 4.527 -0.000 0.000 0.321 107 F C 0.751 176.580 175.800 0.047 0.000 1.103 107 F CA -0.689 57.341 58.000 0.050 0.000 1.067 107 F CB 0.773 39.800 39.000 0.045 0.000 1.265 107 F HN 0.520 nan 8.300 nan 0.000 0.517 108 D N 0.577 121.138 120.400 0.268 0.000 2.399 108 D HA 0.031 4.670 4.640 -0.001 0.000 0.241 108 D C 0.857 177.253 176.300 0.160 0.000 1.133 108 D CA 0.210 54.310 54.000 0.166 0.000 0.890 108 D CB 0.795 41.682 40.800 0.146 0.000 1.201 108 D HN 0.598 nan 8.370 nan 0.000 0.432 109 E N 1.340 121.602 120.200 0.104 0.000 2.051 109 E HA -0.228 4.121 4.350 -0.001 0.000 0.192 109 E C 1.337 177.974 176.600 0.061 0.000 0.991 109 E CA 0.940 57.385 56.400 0.075 0.000 0.799 109 E CB 0.060 29.791 29.700 0.051 0.000 0.748 109 E HN 0.531 nan 8.360 nan 0.000 0.449 110 E N 1.244 121.480 120.200 0.060 0.000 2.106 110 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 110 E C 1.517 178.149 176.600 0.054 0.000 0.984 110 E CA 1.268 57.695 56.400 0.045 0.000 0.806 110 E CB -0.080 29.643 29.700 0.039 0.000 0.750 110 E HN 0.162 nan 8.360 nan 0.000 0.458 111 D N 0.123 120.580 120.400 0.094 0.000 2.117 111 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 111 D C 2.062 178.398 176.300 0.061 0.000 0.987 111 D CA 0.709 54.786 54.000 0.129 0.000 0.829 111 D CB -0.265 40.678 40.800 0.237 0.000 0.961 111 D HN 0.243 nan 8.370 nan 0.000 0.460 112 L N 0.706 121.938 121.223 0.015 0.000 2.056 112 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 112 L C 2.447 179.276 176.870 -0.068 0.000 1.078 112 L CA 1.154 55.916 54.840 -0.130 0.000 0.749 112 L CB -0.098 41.898 42.059 -0.106 0.000 0.901 112 L HN -0.028 nan 8.230 nan 0.000 0.433 113 K N -0.791 119.601 120.400 -0.013 0.000 2.057 113 K HA -0.233 4.087 4.320 -0.001 0.000 0.207 113 K C 2.112 178.716 176.600 0.006 0.000 1.049 113 K CA 1.345 57.631 56.287 -0.002 0.000 0.931 113 K CB 0.078 32.584 32.500 0.009 0.000 0.714 113 K HN 0.284 nan 8.250 nan 0.000 0.440 114 Q N 0.755 120.564 119.800 0.014 0.000 2.050 114 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 114 Q C 2.318 178.345 176.000 0.044 0.000 0.980 114 Q CA 1.344 57.161 55.803 0.023 0.000 0.840 114 Q CB -0.333 28.414 28.738 0.015 0.000 0.898 114 Q HN 0.395 nan 8.270 nan 0.000 0.424 115 L N 0.651 121.899 121.223 0.041 0.000 2.042 115 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 115 L C 2.280 179.204 176.870 0.090 0.000 1.076 115 L CA 1.307 56.175 54.840 0.047 0.000 0.749 115 L CB -0.478 41.550 42.059 -0.052 0.000 0.893 115 L HN 0.190 nan 8.230 nan 0.000 0.432 116 K N 0.107 120.543 120.400 0.060 0.000 2.360 116 K HA -0.182 4.138 4.320 -0.001 0.000 0.201 116 K C 1.720 178.399 176.600 0.131 0.000 1.046 116 K CA 1.106 57.489 56.287 0.161 0.000 0.940 116 K CB -0.081 32.459 32.500 0.067 0.000 0.748 116 K HN 0.474 nan 8.250 nan 0.000 0.465 117 E N 0.463 120.707 120.200 0.073 0.000 2.318 117 E HA -0.013 4.336 4.350 -0.001 0.000 0.193 117 E C -0.084 176.526 176.600 0.017 0.000 0.998 117 E CA 0.375 56.790 56.400 0.025 0.000 0.859 117 E CB 0.343 30.055 29.700 0.020 0.000 0.812 117 E HN 0.067 nan 8.360 nan 0.000 0.492 118 K N 1.233 121.680 120.400 0.079 0.000 2.249 118 K HA 0.211 4.531 4.320 -0.001 0.000 0.280 118 K C 0.817 177.453 176.600 0.059 0.000 1.033 118 K CA 0.009 56.346 56.287 0.083 0.000 0.946 118 K CB 1.107 33.683 32.500 0.125 0.000 1.005 118 K HN 0.037 nan 8.250 nan 0.000 0.469 119 R N 0.968 121.480 120.500 0.021 0.000 2.090 119 R HA -0.033 4.306 4.340 -0.001 0.000 0.228 119 R C 0.038 176.424 176.300 0.144 0.000 1.110 119 R CA 0.967 57.067 56.100 0.000 0.000 0.973 119 R CB 0.292 30.601 30.300 0.015 0.000 0.869 119 R HN 0.495 nan 8.270 nan 0.000 0.440 120 E N 1.217 121.518 120.200 0.169 0.000 2.141 120 E HA 0.271 4.621 4.350 -0.001 0.000 0.259 120 E C -1.230 175.476 176.600 0.176 0.000 0.883 120 E CA -0.345 56.187 56.400 0.220 0.000 0.744 120 E CB 2.163 31.982 29.700 0.198 0.000 1.150 120 E HN -0.143 nan 8.360 nan 0.000 0.420 121 V N 2.998 123.031 119.914 0.199 0.000 2.531 121 V HA 0.402 4.522 4.120 -0.001 0.000 0.301 121 V C -0.275 175.881 176.094 0.103 0.000 1.034 121 V CA -0.869 61.500 62.300 0.115 0.000 0.865 121 V CB 2.210 34.069 31.823 0.061 0.000 0.995 121 V HN 0.343 nan 8.190 nan 0.000 0.424 122 V N 6.174 126.133 119.914 0.075 0.000 2.443 122 V HA 0.464 4.584 4.120 -0.001 0.000 0.293 122 V C -0.277 175.839 176.094 0.037 0.000 1.021 122 V CA -0.513 61.846 62.300 0.099 0.000 0.848 122 V CB 1.754 33.657 31.823 0.133 0.000 0.998 122 V HN 0.665 nan 8.190 nan 0.000 0.424 123 L N 6.009 127.265 121.223 0.055 0.000 2.290 123 L HA 0.540 4.879 4.340 -0.001 0.000 0.284 123 L C -0.356 176.558 176.870 0.072 0.000 1.078 123 L CA -0.089 54.777 54.840 0.044 0.000 0.815 123 L CB 0.944 43.048 42.059 0.075 0.000 1.162 123 L HN 0.469 nan 8.230 nan 0.000 0.435 124 I N 2.907 123.498 120.570 0.036 0.000 2.377 124 I HA 0.371 4.540 4.170 -0.001 0.000 0.293 124 I C -0.600 175.611 176.117 0.156 0.000 0.987 124 I CA -0.213 61.146 61.300 0.099 0.000 1.185 124 I CB 1.725 39.715 38.000 -0.016 0.000 1.341 124 I HN 0.532 nan 8.210 nan 0.000 0.455 125 D N 4.347 124.899 120.400 0.253 0.000 2.756 125 D HA 0.125 4.765 4.640 -0.001 0.000 0.226 125 D C 0.526 176.977 176.300 0.252 0.000 1.186 125 D CA -0.397 53.737 54.000 0.223 0.000 0.845 125 D CB 2.006 42.894 40.800 0.146 0.000 1.610 125 D HN 0.585 nan 8.370 nan 0.000 0.465 126 E N 2.026 122.366 120.200 0.233 0.000 2.299 126 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 126 E C -0.321 176.453 176.600 0.291 0.000 0.998 126 E CA 0.562 57.056 56.400 0.157 0.000 0.851 126 E CB 0.326 30.154 29.700 0.215 0.000 0.795 126 E HN 0.409 nan 8.360 nan 0.000 0.492 127 Y N 0.440 120.805 120.300 0.107 0.000 2.298 127 Y HA 0.341 4.890 4.550 -0.001 0.000 0.322 127 Y C -1.507 174.416 175.900 0.039 0.000 1.138 127 Y CA -1.700 56.456 58.100 0.094 0.000 1.127 127 Y CB 1.543 40.043 38.460 0.068 0.000 1.178 127 Y HN -0.248 nan 8.280 nan 0.000 0.428 128 V N 7.446 127.268 119.914 -0.153 0.000 2.334 128 V HA 0.197 4.317 4.120 -0.001 0.000 0.267 128 V C 0.028 175.757 176.094 -0.609 0.000 1.040 128 V CA 0.062 62.193 62.300 -0.282 0.000 0.866 128 V CB 1.131 32.877 31.823 -0.128 0.000 1.019 128 V HN 0.890 nan 8.190 nan 0.000 0.468 129 D N 3.479 123.465 120.400 -0.690 0.000 2.818 129 D HA -0.031 4.609 4.640 -0.001 0.000 0.250 129 D C 2.163 178.271 176.300 -0.320 0.000 1.496 129 D CA 1.186 54.789 54.000 -0.662 0.000 1.192 129 D CB 0.235 40.604 40.800 -0.719 0.000 0.963 129 D HN 0.444 nan 8.370 nan 0.000 0.259 130 S N -0.791 114.782 115.700 -0.211 0.000 2.419 130 S HA 0.060 4.530 4.470 -0.001 0.000 0.235 130 S C 2.026 176.439 174.600 -0.312 0.000 1.019 130 S CA 1.708 59.793 58.200 -0.193 0.000 0.982 130 S CB -0.727 62.478 63.200 0.008 0.000 0.789 130 S HN 0.839 nan 8.310 nan 0.000 0.490 131 G N 1.202 109.882 108.800 -0.199 0.000 2.284 131 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.261 131 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.261 131 G C 0.759 175.648 174.900 -0.017 0.000 0.997 131 G CA 0.607 45.619 45.100 -0.148 0.000 0.621 131 G HN 0.597 nan 8.290 nan 0.000 0.534 132 H N 0.794 119.908 119.070 0.073 0.000 2.431 132 H HA -0.119 4.437 4.556 -0.001 0.000 0.297 132 H C 2.758 178.192 175.328 0.177 0.000 1.115 132 H CA 1.993 58.129 56.048 0.146 0.000 1.277 132 H CB -0.595 29.224 29.762 0.096 0.000 1.372 132 H HN 0.512 nan 8.280 nan 0.000 0.516 133 T N 1.748 116.430 114.554 0.214 0.000 2.708 133 T HA -0.090 4.259 4.350 -0.001 0.000 0.266 133 T C 2.261 177.053 174.700 0.153 0.000 1.037 133 T CA 1.505 63.695 62.100 0.150 0.000 1.146 133 T CB -0.289 68.627 68.868 0.081 0.000 0.865 133 T HN 0.554 nan 8.240 nan 0.000 0.435 134 I N -1.235 119.414 120.570 0.131 0.000 2.761 134 I HA 0.103 4.273 4.170 -0.001 0.000 0.261 134 I C 2.192 178.402 176.117 0.155 0.000 1.198 134 I CA 0.991 62.359 61.300 0.114 0.000 1.482 134 I CB -0.599 37.438 38.000 0.061 0.000 1.100 134 I HN 0.053 nan 8.210 nan 0.000 0.445 135 F N 1.937 121.950 119.950 0.106 0.000 2.206 135 F HA -0.098 4.429 4.527 -0.001 0.000 0.298 135 F C 2.611 178.488 175.800 0.127 0.000 1.090 135 F CA 1.578 59.672 58.000 0.155 0.000 1.323 135 F CB -0.256 38.896 39.000 0.254 0.000 1.028 135 F HN 0.120 nan 8.300 nan 0.000 0.492 136 S N 0.300 116.088 115.700 0.147 0.000 2.371 136 S HA -0.085 4.384 4.470 -0.001 0.000 0.224 136 S C 2.142 176.774 174.600 0.054 0.000 1.029 136 S CA 1.389 59.630 58.200 0.069 0.000 0.978 136 S CB -0.515 62.792 63.200 0.180 0.000 0.833 136 S HN 0.427 nan 8.310 nan 0.000 0.466 137 I N 1.797 122.439 120.570 0.120 0.000 2.202 137 I HA -0.185 3.985 4.170 -0.001 0.000 0.242 137 I C 2.728 178.844 176.117 -0.002 0.000 1.091 137 I CA 1.590 62.986 61.300 0.161 0.000 1.368 137 I CB -0.516 37.610 38.000 0.210 0.000 1.058 137 I HN 0.440 nan 8.210 nan 0.000 0.410 138 Q N 2.203 121.973 119.800 -0.050 0.000 2.226 138 Q HA -0.245 4.094 4.340 -0.001 0.000 0.204 138 Q C 1.732 177.644 176.000 -0.147 0.000 0.975 138 Q CA 2.029 57.772 55.803 -0.101 0.000 0.866 138 Q CB -0.657 28.035 28.738 -0.076 0.000 0.915 138 Q HN 0.720 nan 8.270 nan 0.000 0.440 139 E N -0.534 119.539 120.200 -0.212 0.000 2.427 139 E HA -0.134 4.215 4.350 -0.001 0.000 0.196 139 E C 1.597 178.130 176.600 -0.111 0.000 1.028 139 E CA 0.660 56.936 56.400 -0.207 0.000 0.864 139 E CB -0.021 29.483 29.700 -0.326 0.000 0.813 139 E HN 0.600 nan 8.360 nan 0.000 0.514 140 Q N 0.175 119.922 119.800 -0.088 0.000 2.394 140 Q HA 0.296 4.636 4.340 -0.001 0.000 0.218 140 Q C 0.584 176.504 176.000 -0.133 0.000 0.907 140 Q CA 0.402 56.158 55.803 -0.078 0.000 0.919 140 Q CB 1.032 29.748 28.738 -0.037 0.000 1.051 140 Q HN 0.273 nan 8.270 nan 0.000 0.538 141 I N 1.279 121.745 120.570 -0.173 0.000 2.796 141 I HA 0.147 4.316 4.170 -0.001 0.000 0.279 141 I C 0.216 176.174 176.117 -0.265 0.000 1.289 141 I CA -0.176 60.961 61.300 -0.271 0.000 1.021 141 I CB 1.034 38.808 38.000 -0.378 0.000 1.414 141 I HN -0.024 nan 8.210 nan 0.000 0.562 142 K N 1.033 121.360 120.400 -0.122 0.000 2.218 142 K HA -0.208 4.112 4.320 -0.001 0.000 0.205 142 K C 1.491 178.078 176.600 -0.021 0.000 1.046 142 K CA 1.869 58.125 56.287 -0.051 0.000 0.933 142 K CB -0.233 32.277 32.500 0.016 0.000 0.728 142 K HN 0.724 nan 8.250 nan 0.000 0.454 143 H N -1.272 117.794 119.070 -0.006 0.000 2.539 143 H HA 0.409 4.964 4.556 -0.001 0.000 0.269 143 H C 0.278 175.623 175.328 0.028 0.000 0.980 143 H CA -0.144 55.913 56.048 0.015 0.000 1.152 143 H CB 0.108 29.884 29.762 0.023 0.000 1.407 143 H HN 0.044 nan 8.280 nan 0.000 0.564 144 A N 1.590 124.229 122.820 -0.302 0.000 2.511 144 A HA 0.181 4.500 4.320 -0.001 0.000 0.242 144 A C 0.091 177.660 177.584 -0.025 0.000 1.069 144 A CA -0.273 51.666 52.037 -0.163 0.000 0.763 144 A CB 0.261 19.152 19.000 -0.182 0.000 1.001 144 A HN 0.548 nan 8.150 nan 0.000 0.498 145 K N 0.837 121.262 120.400 0.042 0.000 2.139 145 K HA 0.657 4.977 4.320 -0.001 0.000 0.243 145 K C -1.250 175.402 176.600 0.087 0.000 0.983 145 K CA -0.592 55.730 56.287 0.059 0.000 0.890 145 K CB 1.416 33.990 32.500 0.124 0.000 1.090 145 K HN 0.526 nan 8.250 nan 0.000 0.445 146 I N 0.398 121.022 120.570 0.089 0.000 2.569 146 I HA 0.246 4.416 4.170 -0.001 0.000 0.296 146 I C -1.026 175.230 176.117 0.232 0.000 1.028 146 I CA -0.495 60.882 61.300 0.129 0.000 1.082 146 I CB 1.892 39.940 38.000 0.080 0.000 1.264 146 I HN 0.566 nan 8.210 nan 0.000 0.429 147 C N 4.650 124.102 119.300 0.253 0.000 2.442 147 C HA 0.811 5.270 4.460 -0.001 0.000 0.335 147 C C -0.633 174.567 174.990 0.348 0.000 1.134 147 C CA -0.194 59.028 59.018 0.340 0.000 1.344 147 C CB 0.011 27.927 27.740 0.293 0.000 1.956 147 C HN 0.784 nan 8.230 nan 0.000 0.438 148 S N 3.987 119.867 115.700 0.300 0.000 2.547 148 S HA 0.382 4.852 4.470 -0.001 0.000 0.281 148 S C 0.661 175.214 174.600 -0.078 0.000 1.118 148 S CA -0.338 57.948 58.200 0.144 0.000 0.947 148 S CB 1.488 64.762 63.200 0.124 0.000 1.053 148 S HN 0.993 nan 8.310 nan 0.000 0.482 149 C N 4.742 123.641 119.300 -0.668 0.000 2.432 149 C HA 0.253 4.713 4.460 -0.001 0.000 0.277 149 C C 0.358 174.981 174.990 -0.611 0.000 1.249 149 C CA 0.567 59.086 59.018 -0.832 0.000 1.725 149 C CB -1.113 25.951 27.740 -1.127 0.000 2.028 149 C HN 0.717 nan 8.230 nan 0.000 0.477 150 F N -0.551 119.417 119.950 0.029 0.000 2.546 150 F HA 0.607 5.133 4.527 -0.000 0.000 0.320 150 F C -0.190 175.750 175.800 0.233 0.000 1.076 150 F CA -0.748 57.340 58.000 0.147 0.000 0.928 150 F CB 1.489 40.518 39.000 0.048 0.000 1.189 150 F HN -0.290 nan 8.300 nan 0.000 0.465 151 V N 2.478 122.573 119.914 0.302 0.000 2.577 151 V HA 0.241 4.360 4.120 -0.001 0.000 0.303 151 V C 0.560 176.713 176.094 0.099 0.000 1.042 151 V CA -1.031 61.305 62.300 0.060 0.000 0.872 151 V CB 1.788 33.435 31.823 -0.294 0.000 0.998 151 V HN 0.722 nan 8.190 nan 0.000 0.423 152 K N 2.733 123.172 120.400 0.065 0.000 2.009 152 K HA -0.112 4.208 4.320 -0.001 0.000 0.210 152 K C 0.537 177.123 176.600 -0.023 0.000 1.049 152 K CA 2.073 58.406 56.287 0.078 0.000 0.929 152 K CB 0.095 32.564 32.500 -0.051 0.000 0.714 152 K HN 0.725 nan 8.250 nan 0.000 0.440 153 D N -0.906 119.427 120.400 -0.111 0.000 2.318 153 D HA 0.082 4.722 4.640 -0.001 0.000 0.233 153 D C 0.439 176.628 176.300 -0.185 0.000 1.348 153 D CA -0.182 53.740 54.000 -0.129 0.000 0.983 153 D CB 1.048 41.793 40.800 -0.092 0.000 1.416 153 D HN -0.118 nan 8.370 nan 0.000 0.558 154 V N 2.741 122.506 119.914 -0.248 0.000 2.287 154 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 154 V C 1.735 177.724 176.094 -0.174 0.000 1.053 154 V CA 1.843 63.977 62.300 -0.277 0.000 1.027 154 V CB -0.204 31.397 31.823 -0.370 0.000 0.646 154 V HN 0.535 nan 8.190 nan 0.000 0.447 155 D N 0.305 120.626 120.400 -0.132 0.000 2.190 155 D HA -0.173 4.466 4.640 -0.001 0.000 0.200 155 D C 2.150 178.389 176.300 -0.101 0.000 0.992 155 D CA 1.683 55.627 54.000 -0.092 0.000 0.854 155 D CB -0.257 40.502 40.800 -0.068 0.000 0.936 155 D HN 0.502 nan 8.370 nan 0.000 0.462 156 A N 0.849 123.593 122.820 -0.127 0.000 1.897 156 A HA -0.104 4.215 4.320 -0.001 0.000 0.215 156 A C 2.188 179.636 177.584 -0.227 0.000 1.181 156 A CA 0.581 52.531 52.037 -0.147 0.000 0.620 156 A CB -0.353 18.560 19.000 -0.145 0.000 0.821 156 A HN 0.091 nan 8.150 nan 0.000 0.443 157 I N -0.129 120.293 120.570 -0.247 0.000 2.208 157 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 157 I C 2.121 178.087 176.117 -0.253 0.000 1.097 157 I CA 1.650 62.767 61.300 -0.305 0.000 1.363 157 I CB -1.145 36.728 38.000 -0.212 0.000 1.051 157 I HN 0.175 nan 8.210 nan 0.000 0.413 158 K N 1.090 121.402 120.400 -0.145 0.000 2.281 158 K HA -0.136 4.183 4.320 -0.001 0.000 0.203 158 K C 1.898 178.479 176.600 -0.031 0.000 1.046 158 K CA 0.706 56.951 56.287 -0.070 0.000 0.938 158 K CB -0.189 32.281 32.500 -0.050 0.000 0.737 158 K HN 0.128 nan 8.250 nan 0.000 0.458 159 K N 0.371 120.737 120.400 -0.057 0.000 2.089 159 K HA -0.132 4.188 4.320 -0.001 0.000 0.210 159 K C 0.170 176.871 176.600 0.168 0.000 1.048 159 K CA 1.208 57.518 56.287 0.039 0.000 0.926 159 K CB -0.642 31.885 32.500 0.044 0.000 0.714 159 K HN 0.545 nan 8.250 nan 0.000 0.448 160 H N 0.890 119.965 119.070 0.008 0.000 2.955 160 H HA 0.020 4.576 4.556 -0.001 0.000 0.290 160 H C 1.426 176.805 175.328 0.085 0.000 1.047 160 H CA -0.199 55.885 56.048 0.060 0.000 1.484 160 H CB 0.652 30.499 29.762 0.141 0.000 1.501 160 H HN 0.210 nan 8.280 nan 0.000 0.521 161 S N 2.791 118.602 115.700 0.185 0.000 2.420 161 S HA -0.259 4.211 4.470 -0.001 0.000 0.237 161 S C 2.234 176.908 174.600 0.125 0.000 1.023 161 S CA 0.833 59.105 58.200 0.120 0.000 0.991 161 S CB -0.080 63.171 63.200 0.085 0.000 0.792 161 S HN 0.709 nan 8.310 nan 0.000 0.488 162 A N 1.624 124.553 122.820 0.182 0.000 1.968 162 A HA 0.313 4.632 4.320 -0.001 0.000 0.217 162 A C 2.157 179.808 177.584 0.111 0.000 1.169 162 A CA 0.994 53.110 52.037 0.132 0.000 0.638 162 A CB -0.555 18.525 19.000 0.133 0.000 0.812 162 A HN 0.571 nan 8.150 nan 0.000 0.446 163 L N -0.999 120.326 121.223 0.170 0.000 2.592 163 L HA 0.122 4.461 4.340 -0.001 0.000 0.227 163 L C 2.614 179.515 176.870 0.052 0.000 1.127 163 L CA 0.431 55.334 54.840 0.105 0.000 0.884 163 L CB -0.325 41.811 42.059 0.128 0.000 1.065 163 L HN 0.367 nan 8.230 nan 0.000 0.457 164 A N 1.176 124.031 122.820 0.060 0.000 2.024 164 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 164 A C 1.988 179.580 177.584 0.012 0.000 1.164 164 A CA 2.008 54.063 52.037 0.031 0.000 0.643 164 A CB -0.333 18.690 19.000 0.039 0.000 0.806 164 A HN 0.605 nan 8.150 nan 0.000 0.451 165 D N -1.598 118.811 120.400 0.015 0.000 2.366 165 D HA -0.014 4.625 4.640 -0.001 0.000 0.205 165 D C 0.027 176.321 176.300 -0.011 0.000 1.022 165 D CA 0.528 54.530 54.000 0.004 0.000 0.868 165 D CB -0.949 39.860 40.800 0.014 0.000 0.953 165 D HN 0.152 nan 8.370 nan 0.000 0.514 166 T N 2.026 116.575 114.554 -0.009 0.000 2.758 166 T HA 0.011 4.361 4.350 -0.001 0.000 0.281 166 T C 0.235 174.895 174.700 -0.067 0.000 0.963 166 T CA -0.001 62.084 62.100 -0.025 0.000 1.201 166 T CB 0.605 69.467 68.868 -0.011 0.000 0.906 166 T HN 0.042 nan 8.240 nan 0.000 0.528 167 K N 4.540 124.873 120.400 -0.112 0.000 2.416 167 K HA 0.230 4.550 4.320 -0.001 0.000 0.283 167 K C -0.290 176.138 176.600 -0.287 0.000 1.037 167 K CA 0.492 56.628 56.287 -0.251 0.000 0.995 167 K CB 0.215 32.498 32.500 -0.362 0.000 0.938 167 K HN 0.519 nan 8.250 nan 0.000 0.475 168 M N 4.942 124.356 119.600 -0.310 0.000 2.321 168 M HA 0.377 4.856 4.480 -0.001 0.000 0.315 168 M C -1.164 174.983 176.300 -0.255 0.000 1.052 168 M CA -0.654 54.549 55.300 -0.161 0.000 0.936 168 M CB 1.408 34.035 32.600 0.045 0.000 1.639 168 M HN 0.362 nan 8.290 nan 0.000 0.433 169 F N 3.587 123.568 119.950 0.052 0.000 2.426 169 F HA 0.562 5.089 4.527 -0.001 0.000 0.348 169 F C -0.472 175.399 175.800 0.119 0.000 1.124 169 F CA -0.683 57.315 58.000 -0.003 0.000 1.008 169 F CB 0.893 39.891 39.000 -0.004 0.000 1.139 169 F HN 0.426 nan 8.300 nan 0.000 0.452 170 Y N -0.437 119.961 120.300 0.165 0.000 2.562 170 Y HA 0.724 5.273 4.550 -0.001 0.000 0.345 170 Y C 0.414 176.345 175.900 0.053 0.000 1.045 170 Y CA -1.474 56.678 58.100 0.086 0.000 1.028 170 Y CB 1.200 39.674 38.460 0.022 0.000 1.297 170 Y HN 0.481 nan 8.280 nan 0.000 0.463 171 G N 0.407 109.296 108.800 0.148 0.000 2.417 171 G HA2 0.075 4.035 3.960 -0.001 0.000 0.212 171 G HA3 0.075 4.035 3.960 -0.001 0.000 0.212 171 G C -1.045 173.945 174.900 0.149 0.000 1.187 171 G CA 0.910 46.036 45.100 0.043 0.000 0.804 171 G HN 0.691 nan 8.290 nan 0.000 0.534 172 Y N -0.838 119.489 120.300 0.044 0.000 2.552 172 Y HA 0.562 5.111 4.550 -0.001 0.000 0.337 172 Y C -1.056 174.949 175.900 0.175 0.000 1.094 172 Y CA -0.784 57.341 58.100 0.042 0.000 1.028 172 Y CB 2.101 40.555 38.460 -0.011 0.000 1.321 172 Y HN 0.086 nan 8.280 nan 0.000 0.456 173 T N 6.521 120.606 114.554 -0.781 0.000 2.885 173 T HA 0.585 4.935 4.350 -0.001 0.000 0.322 173 T C -3.195 171.052 174.700 -0.755 0.000 1.387 173 T CA -1.282 60.508 62.100 -0.515 0.000 1.041 173 T CB 1.890 70.509 68.868 -0.414 0.000 1.287 173 T HN 0.515 nan 8.240 nan 0.000 0.491 174 P HA 0.577 nan 4.420 nan 0.000 0.285 174 P C -1.042 176.359 177.300 0.168 0.000 1.285 174 P CA -0.866 62.191 63.100 -0.071 0.000 0.854 174 P CB 0.941 32.617 31.700 -0.040 0.000 1.180 175 M N 0.424 120.131 119.600 0.178 0.000 2.409 175 M HA 0.428 4.908 4.480 -0.001 0.000 0.329 175 M C -2.298 174.067 176.300 0.108 0.000 1.180 175 M CA -3.029 52.374 55.300 0.172 0.000 1.053 175 M CB -0.189 32.455 32.600 0.072 0.000 1.586 175 M HN 0.128 nan 8.290 nan 0.000 0.461 176 P HA 0.057 nan 4.420 nan 0.000 0.265 176 P C -0.545 176.778 177.300 0.038 0.000 1.193 176 P CA -0.076 63.053 63.100 0.048 0.000 0.765 176 P CB 0.346 32.035 31.700 -0.020 0.000 0.823 177 K N 2.519 122.950 120.400 0.051 0.000 2.484 177 K HA 0.226 4.545 4.320 -0.001 0.000 0.280 177 K C 1.236 177.867 176.600 0.053 0.000 1.013 177 K CA 0.924 57.241 56.287 0.049 0.000 1.029 177 K CB -0.634 31.890 32.500 0.041 0.000 0.902 177 K HN 0.741 nan 8.250 nan 0.000 0.481 178 G N 2.307 111.150 108.800 0.072 0.000 2.184 178 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.264 178 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.264 178 G C 0.030 175.003 174.900 0.120 0.000 0.975 178 G CA 0.509 45.663 45.100 0.091 0.000 0.642 178 G HN 0.877 nan 8.290 nan 0.000 0.536 179 S N -0.543 115.214 115.700 0.095 0.000 2.593 179 S HA 0.509 4.978 4.470 -0.001 0.000 0.269 179 S C -0.043 174.676 174.600 0.199 0.000 1.334 179 S CA -0.031 58.221 58.200 0.087 0.000 1.015 179 S CB 1.539 64.708 63.200 -0.052 0.000 0.912 179 S HN 0.969 nan 8.310 nan 0.000 0.541 180 W N 3.239 124.540 121.300 0.002 0.000 2.756 180 W HA 0.431 5.091 4.660 -0.000 0.000 0.333 180 W C -2.075 174.447 176.519 0.005 0.000 1.025 180 W CA -0.968 56.392 57.345 0.023 0.000 1.246 180 W CB 1.233 30.707 29.460 0.023 0.000 1.358 180 W HN 0.660 nan 8.180 nan 0.000 0.444 181 L N 7.828 128.741 121.223 -0.516 0.000 2.312 181 L HA 0.515 4.854 4.340 -0.001 0.000 0.281 181 L C 0.117 176.858 176.870 -0.216 0.000 1.070 181 L CA -0.916 53.718 54.840 -0.343 0.000 0.805 181 L CB 1.018 42.769 42.059 -0.515 0.000 1.174 181 L HN 0.353 nan 8.230 nan 0.000 0.434 182 I N -0.451 120.143 120.570 0.040 0.000 2.865 182 I HA 1.024 5.193 4.170 -0.001 0.000 0.302 182 I C 0.036 176.292 176.117 0.231 0.000 1.140 182 I CA -0.290 61.093 61.300 0.138 0.000 1.021 182 I CB 1.949 40.082 38.000 0.222 0.000 1.233 182 I HN 0.728 nan 8.210 nan 0.000 0.427 183 G N 2.698 111.622 108.800 0.207 0.000 2.710 183 G HA2 0.185 4.145 3.960 -0.001 0.000 0.668 183 G HA3 0.185 4.145 3.960 -0.001 0.000 0.668 183 G C -0.189 174.874 174.900 0.272 0.000 1.320 183 G CA -0.089 45.192 45.100 0.302 0.000 0.860 183 G HN 2.234 nan 8.290 nan 0.000 0.538 184 F N 0.113 120.097 119.950 0.056 0.000 3.090 184 F HA -0.036 4.490 4.527 -0.001 0.000 0.282 184 F C 2.022 177.843 175.800 0.035 0.000 0.923 184 F CA 3.228 61.251 58.000 0.038 0.000 0.977 184 F CB -0.975 38.083 39.000 0.096 0.000 0.954 184 F HN 2.725 nan 8.300 nan 0.000 0.695 185 G N -0.460 108.298 108.800 -0.071 0.000 2.258 185 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.233 185 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.233 185 G C 0.292 175.261 174.900 0.115 0.000 1.006 185 G CA -0.101 44.963 45.100 -0.060 0.000 0.620 185 G HN 0.640 nan 8.290 nan 0.000 0.511 186 L N 2.790 124.076 121.223 0.106 0.000 2.397 186 L HA 0.433 4.772 4.340 -0.001 0.000 0.271 186 L C 0.666 177.591 176.870 0.093 0.000 1.148 186 L CA -0.467 54.433 54.840 0.101 0.000 0.825 186 L CB 0.638 42.733 42.059 0.060 0.000 1.117 186 L HN 0.472 nan 8.230 nan 0.000 0.456 187 D N 0.800 121.256 120.400 0.094 0.000 2.294 187 D HA 0.084 4.724 4.640 -0.001 0.000 0.250 187 D C -0.836 175.530 176.300 0.111 0.000 1.058 187 D CA -0.496 53.548 54.000 0.073 0.000 0.950 187 D CB 2.016 42.860 40.800 0.072 0.000 1.158 187 D HN 0.339 nan 8.370 nan 0.000 0.453 188 D N 0.458 120.890 120.400 0.053 0.000 2.458 188 D HA 0.103 4.742 4.640 -0.001 0.000 0.258 188 D C -0.087 176.246 176.300 0.054 0.000 1.134 188 D CA -0.556 53.503 54.000 0.099 0.000 0.915 188 D CB -0.649 40.167 40.800 0.027 0.000 1.028 188 D HN 0.428 nan 8.370 nan 0.000 0.508 189 N N 3.324 122.081 118.700 0.094 0.000 2.714 189 N HA -0.234 4.505 4.740 -0.001 0.000 0.253 189 N C 1.027 176.550 175.510 0.021 0.000 1.024 189 N CA 1.838 54.916 53.050 0.047 0.000 0.726 189 N CB -1.135 37.358 38.487 0.009 0.000 0.908 189 N HN 0.825 nan 8.380 nan 0.000 0.542 190 G N -2.046 106.773 108.800 0.031 0.000 2.284 190 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.247 190 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.247 190 G C 0.249 175.137 174.900 -0.020 0.000 1.012 190 G CA 0.587 45.692 45.100 0.008 0.000 0.618 190 G HN 0.509 nan 8.290 nan 0.000 0.521 191 L N -0.785 120.409 121.223 -0.050 0.000 2.440 191 L HA 0.692 5.032 4.340 -0.001 0.000 0.262 191 L C 1.706 178.456 176.870 -0.199 0.000 1.072 191 L CA -0.738 54.036 54.840 -0.110 0.000 0.798 191 L CB 0.532 42.511 42.059 -0.133 0.000 1.307 191 L HN 0.228 nan 8.230 nan 0.000 0.475 192 R N -0.542 119.768 120.500 -0.317 0.000 3.863 192 R HA -0.218 4.122 4.340 -0.001 0.000 0.313 192 R C 1.335 177.511 176.300 -0.206 0.000 1.202 192 R CA 0.573 56.320 56.100 -0.590 0.000 0.852 192 R CB -1.526 27.983 30.300 -1.318 0.000 1.292 192 R HN 0.590 nan 8.270 nan 0.000 0.519 193 R N -0.300 120.185 120.500 -0.024 0.000 2.120 193 R HA -0.095 4.245 4.340 -0.001 0.000 0.234 193 R C 2.250 178.651 176.300 0.169 0.000 1.123 193 R CA 1.594 57.756 56.100 0.103 0.000 0.975 193 R CB -0.116 30.282 30.300 0.164 0.000 0.866 193 R HN 0.422 nan 8.270 nan 0.000 0.446 194 G N -0.413 108.504 108.800 0.194 0.000 2.920 194 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.208 194 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.208 194 G C -0.474 174.603 174.900 0.294 0.000 1.159 194 G CA -0.476 44.747 45.100 0.204 0.000 0.784 194 G HN 0.161 nan 8.290 nan 0.000 0.535 195 W N 1.168 122.505 121.300 0.062 0.000 2.659 195 W HA 0.537 5.196 4.660 -0.002 0.000 0.342 195 W C 1.194 177.673 176.519 -0.067 0.000 1.287 195 W CA -1.144 56.283 57.345 0.138 0.000 1.460 195 W CB 0.277 29.846 29.460 0.181 0.000 1.503 195 W HN 0.139 nan 8.180 nan 0.000 0.483 196 A N 3.108 125.825 122.820 -0.172 0.000 2.015 196 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 196 A C 0.989 178.409 177.584 -0.274 0.000 1.163 196 A CA 0.917 52.642 52.037 -0.520 0.000 0.646 196 A CB -0.643 17.446 19.000 -1.519 0.000 0.806 196 A HN 0.516 nan 8.150 nan 0.000 0.448 197 H N -1.202 117.708 119.070 -0.266 0.000 2.690 197 H HA 0.308 4.863 4.556 -0.001 0.000 0.365 197 H C -0.487 174.635 175.328 -0.343 0.000 1.142 197 H CA -0.441 55.371 56.048 -0.393 0.000 1.417 197 H CB 0.835 30.041 29.762 -0.925 0.000 1.446 197 H HN 0.231 nan 8.280 nan 0.000 0.599 198 L N 2.999 124.080 121.223 -0.237 0.000 2.260 198 L HA 0.271 4.610 4.340 -0.001 0.000 0.289 198 L C -1.214 175.462 176.870 -0.325 0.000 1.057 198 L CA 0.089 54.798 54.840 -0.218 0.000 0.811 198 L CB -0.408 41.408 42.059 -0.405 0.000 1.184 198 L HN 0.291 nan 8.230 nan 0.000 0.429 199 F N 2.699 122.651 119.950 0.004 0.000 2.523 199 F HA 0.474 5.002 4.527 0.001 0.000 0.329 199 F C 0.053 175.861 175.800 0.012 0.000 1.061 199 F CA -0.644 57.399 58.000 0.071 0.000 0.967 199 F CB 1.732 40.901 39.000 0.282 0.000 1.218 199 F HN 0.530 nan 8.300 nan 0.000 0.480 200 D N 0.559 121.118 120.400 0.264 0.000 2.340 200 D HA 0.502 5.142 4.640 -0.001 0.000 0.240 200 D C -0.031 176.365 176.300 0.160 0.000 1.001 200 D CA -0.618 53.476 54.000 0.157 0.000 0.888 200 D CB 1.427 42.282 40.800 0.092 0.000 1.310 200 D HN 0.522 nan 8.370 nan 0.000 0.474 201 I N -0.987 119.669 120.570 0.142 0.000 4.240 201 I HA 0.456 4.625 4.170 -0.001 0.000 0.331 201 I C 0.106 176.279 176.117 0.094 0.000 1.381 201 I CA -0.472 60.799 61.300 -0.048 0.000 1.136 201 I CB 0.242 38.188 38.000 -0.090 0.000 1.137 201 I HN 0.076 nan 8.210 nan 0.000 0.411 202 N N 1.249 120.075 118.700 0.209 0.000 2.332 202 N HA 0.355 5.094 4.740 -0.001 0.000 0.190 202 N C 0.528 176.115 175.510 0.127 0.000 1.117 202 N CA 0.302 53.445 53.050 0.155 0.000 0.883 202 N CB 0.546 39.118 38.487 0.142 0.000 1.089 202 N HN 0.266 nan 8.380 nan 0.000 0.480 203 L N 0.899 122.197 121.223 0.126 0.000 2.456 203 L HA 0.299 4.638 4.340 -0.001 0.000 0.257 203 L C 1.024 177.780 176.870 -0.189 0.000 1.162 203 L CA -0.586 54.244 54.840 -0.017 0.000 0.808 203 L CB 0.626 42.670 42.059 -0.025 0.000 1.136 203 L HN 0.042 nan 8.230 nan 0.000 0.466 204 S N -0.665 114.949 115.700 -0.142 0.000 2.669 204 S HA 0.182 4.651 4.470 -0.001 0.000 0.270 204 S C 0.691 175.171 174.600 -0.199 0.000 1.225 204 S CA -0.719 57.383 58.200 -0.163 0.000 0.991 204 S CB 1.217 64.373 63.200 -0.074 0.000 0.987 204 S HN 0.661 nan 8.310 nan 0.000 0.552 205 E N 0.934 121.035 120.200 -0.164 0.000 2.085 205 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 205 E C 2.282 178.852 176.600 -0.051 0.000 0.994 205 E CA 1.562 57.895 56.400 -0.111 0.000 0.801 205 E CB -0.306 29.358 29.700 -0.060 0.000 0.743 205 E HN 0.858 nan 8.360 nan 0.000 0.453 206 S N 0.896 116.575 115.700 -0.036 0.000 2.383 206 S HA -0.172 4.297 4.470 -0.001 0.000 0.227 206 S C 1.854 176.458 174.600 0.006 0.000 1.026 206 S CA 0.989 59.184 58.200 -0.008 0.000 0.981 206 S CB -0.167 63.029 63.200 -0.006 0.000 0.818 206 S HN 0.208 nan 8.310 nan 0.000 0.472 207 E N 0.693 120.889 120.200 -0.006 0.000 2.072 207 E HA -0.050 4.299 4.350 -0.001 0.000 0.191 207 E C 2.113 178.747 176.600 0.057 0.000 0.985 207 E CA 1.226 57.639 56.400 0.022 0.000 0.801 207 E CB -0.243 29.457 29.700 0.001 0.000 0.750 207 E HN 0.409 nan 8.360 nan 0.000 0.452 208 V N 0.828 120.752 119.914 0.018 0.000 2.358 208 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 208 V C 2.258 178.423 176.094 0.119 0.000 1.047 208 V CA 2.034 64.373 62.300 0.065 0.000 1.035 208 V CB -0.613 31.218 31.823 0.013 0.000 0.658 208 V HN 0.326 nan 8.190 nan 0.000 0.452 209 T N -0.242 114.351 114.554 0.064 0.000 2.746 209 T HA -0.228 4.121 4.350 -0.001 0.000 0.267 209 T C 1.925 176.661 174.700 0.061 0.000 1.039 209 T CA 1.866 63.999 62.100 0.055 0.000 1.142 209 T CB -0.205 68.680 68.868 0.028 0.000 0.866 209 T HN 0.553 nan 8.240 nan 0.000 0.444 210 E N 0.856 121.099 120.200 0.072 0.000 2.072 210 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 210 E C 1.765 178.413 176.600 0.080 0.000 0.985 210 E CA 1.009 57.448 56.400 0.065 0.000 0.801 210 E CB -0.612 29.129 29.700 0.067 0.000 0.750 210 E HN 0.513 nan 8.360 nan 0.000 0.452 211 F N 1.204 121.161 119.950 0.011 0.000 2.102 211 F HA -0.077 4.449 4.527 -0.000 0.000 0.298 211 F C 2.154 177.952 175.800 -0.002 0.000 1.105 211 F CA 1.774 59.787 58.000 0.022 0.000 1.239 211 F CB -0.137 38.867 39.000 0.006 0.000 0.991 211 F HN -0.063 nan 8.300 nan 0.000 0.474 212 R N -0.045 120.467 120.500 0.021 0.000 2.120 212 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 212 R C 2.479 178.688 176.300 -0.153 0.000 1.123 212 R CA 1.294 57.339 56.100 -0.093 0.000 0.975 212 R CB -0.481 29.838 30.300 0.031 0.000 0.866 212 R HN 0.338 nan 8.270 nan 0.000 0.446 213 R N 1.243 121.688 120.500 -0.091 0.000 2.083 213 R HA -0.149 4.191 4.340 -0.001 0.000 0.237 213 R C 2.073 178.310 176.300 -0.105 0.000 1.137 213 R CA 1.600 57.657 56.100 -0.072 0.000 0.951 213 R CB -0.012 30.269 30.300 -0.032 0.000 0.851 213 R HN 0.158 nan 8.270 nan 0.000 0.434 214 R N 0.111 120.521 120.500 -0.150 0.000 2.075 214 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 214 R C 2.387 178.579 176.300 -0.181 0.000 1.126 214 R CA 1.187 57.219 56.100 -0.113 0.000 0.963 214 R CB -0.500 29.758 30.300 -0.070 0.000 0.858 214 R HN 0.188 nan 8.270 nan 0.000 0.435 215 L N 0.885 121.803 121.223 -0.508 0.000 2.017 215 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 215 L C 1.970 178.661 176.870 -0.299 0.000 1.073 215 L CA 1.994 56.416 54.840 -0.697 0.000 0.745 215 L CB -0.787 40.764 42.059 -0.848 0.000 0.894 215 L HN 0.068 nan 8.230 nan 0.000 0.432 216 T N -0.720 113.709 114.554 -0.208 0.000 2.684 216 T HA -0.251 4.099 4.350 -0.001 0.000 0.267 216 T C 1.751 176.412 174.700 -0.065 0.000 1.036 216 T CA 1.716 63.749 62.100 -0.112 0.000 1.148 216 T CB -0.217 68.600 68.868 -0.085 0.000 0.863 216 T HN 0.421 nan 8.240 nan 0.000 0.436 217 E N 0.145 120.319 120.200 -0.044 0.000 2.085 217 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 217 E C 1.882 178.493 176.600 0.019 0.000 0.994 217 E CA 1.594 57.989 56.400 -0.007 0.000 0.801 217 E CB -0.248 29.459 29.700 0.012 0.000 0.743 217 E HN 0.700 nan 8.360 nan 0.000 0.453 218 H N -0.407 118.643 119.070 -0.034 0.000 2.326 218 H HA 0.012 4.567 4.556 -0.001 0.000 0.301 218 H C 1.914 177.227 175.328 -0.024 0.000 1.081 218 H CA 2.132 58.189 56.048 0.016 0.000 1.334 218 H CB -0.157 29.676 29.762 0.119 0.000 1.385 218 H HN 0.213 nan 8.280 nan 0.000 0.504 219 I N 0.926 121.466 120.570 -0.050 0.000 2.394 219 I HA -0.235 3.935 4.170 -0.001 0.000 0.251 219 I C 2.469 178.516 176.117 -0.117 0.000 1.136 219 I CA 1.516 62.757 61.300 -0.099 0.000 1.425 219 I CB -0.321 37.646 38.000 -0.055 0.000 1.079 219 I HN 0.415 nan 8.210 nan 0.000 0.425 220 K N 1.380 121.726 120.400 -0.091 0.000 2.209 220 K HA -0.104 4.216 4.320 -0.001 0.000 0.204 220 K C 1.818 178.363 176.600 -0.091 0.000 1.048 220 K CA 1.675 57.916 56.287 -0.075 0.000 0.940 220 K CB -0.473 31.994 32.500 -0.054 0.000 0.729 220 K HN 0.297 nan 8.250 nan 0.000 0.451 221 G N 1.443 110.167 108.800 -0.127 0.000 2.985 221 G HA2 0.125 4.085 3.960 -0.001 0.000 0.209 221 G HA3 0.125 4.085 3.960 -0.001 0.000 0.209 221 G C 0.444 175.249 174.900 -0.159 0.000 1.165 221 G CA -0.418 44.604 45.100 -0.130 0.000 0.776 221 G HN 0.084 nan 8.290 nan 0.000 0.541 222 L N 0.539 121.650 121.223 -0.187 0.000 2.461 222 L HA 0.188 4.527 4.340 -0.001 0.000 0.272 222 L C 0.126 176.936 176.870 -0.100 0.000 1.197 222 L CA -0.282 54.461 54.840 -0.162 0.000 0.836 222 L CB 0.839 42.809 42.059 -0.148 0.000 1.105 222 L HN 0.074 nan 8.230 nan 0.000 0.477 223 N N 2.174 120.825 118.700 -0.081 0.000 2.804 223 N HA 0.306 5.045 4.740 -0.001 0.000 0.251 223 N C -0.171 175.306 175.510 -0.056 0.000 1.250 223 N CA -0.402 52.612 53.050 -0.061 0.000 0.820 223 N CB 0.440 38.897 38.487 -0.050 0.000 1.156 223 N HN 0.479 nan 8.380 nan 0.000 0.512 224 I N -1.371 119.162 120.570 -0.063 0.000 4.050 224 I HA 0.379 4.548 4.170 -0.001 0.000 0.327 224 I C 0.240 176.309 176.117 -0.079 0.000 1.473 224 I CA -0.639 60.618 61.300 -0.072 0.000 1.124 224 I CB -0.516 37.435 38.000 -0.083 0.000 1.129 224 I HN 0.264 nan 8.210 nan 0.000 0.428 225 N N 2.856 121.518 118.700 -0.063 0.000 2.429 225 N HA 0.168 4.907 4.740 -0.001 0.000 0.271 225 N C 1.187 176.662 175.510 -0.059 0.000 1.272 225 N CA 1.664 54.679 53.050 -0.058 0.000 0.921 225 N CB 0.550 39.010 38.487 -0.045 0.000 1.128 225 N HN 0.685 nan 8.380 nan 0.000 0.481 226 G N 2.151 110.909 108.800 -0.069 0.000 2.278 226 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.210 226 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.210 226 G C 0.974 175.820 174.900 -0.090 0.000 1.000 226 G CA 0.156 45.215 45.100 -0.068 0.000 0.635 226 G HN 0.476 nan 8.290 nan 0.000 0.495 227 V N 1.443 121.286 119.914 -0.118 0.000 2.343 227 V HA -0.035 4.085 4.120 -0.001 0.000 0.247 227 V C 1.409 177.368 176.094 -0.226 0.000 1.051 227 V CA 2.057 64.262 62.300 -0.158 0.000 1.036 227 V CB -0.439 31.262 31.823 -0.204 0.000 0.654 227 V HN 0.618 nan 8.190 nan 0.000 0.451 228 N N 0.476 119.019 118.700 -0.261 0.000 2.411 228 N HA 0.121 4.861 4.740 -0.001 0.000 0.259 228 N C 0.631 176.080 175.510 -0.102 0.000 1.103 228 N CA 0.097 53.057 53.050 -0.150 0.000 0.954 228 N CB 0.579 39.028 38.487 -0.063 0.000 1.085 228 N HN 0.187 nan 8.380 nan 0.000 0.485 229 R N 2.264 122.616 120.500 -0.247 0.000 2.362 229 R HA 0.160 4.499 4.340 -0.001 0.000 0.227 229 R C -0.175 175.895 176.300 -0.383 0.000 0.905 229 R CA 0.003 55.893 56.100 -0.350 0.000 1.067 229 R CB 0.168 30.202 30.300 -0.443 0.000 1.078 229 R HN 0.557 nan 8.270 nan 0.000 0.516 230 Y N 0.000 120.345 120.300 0.075 0.000 2.660 230 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 230 Y CA 0.000 58.129 58.100 0.049 0.000 1.940 230 Y CB 0.000 38.489 38.460 0.049 0.000 1.050 230 Y HN 0.000 nan 8.280 nan 0.000 0.758