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 3dms_1_A DATA FIRST_RESID 3 DATA SEQUENCE YQHIKVPEGG DKITVNKDFS LNVSDQPIIP YIEGDGTGFD ITPVMIKVVD DATA SEQUENCE AAVEKAYGGK KKIHWMEIYA GEKATKVYGP DVWLPEETLQ VLKEYVVSIK DATA SEQUENCE GPLTTPVXXX XRSLNVALRQ ELDLYVCLRP IQYFKGVPSP VREPEKTNMV DATA SEQUENCE IFRENSEDIY AGIEWAAESE QAKKVIKFLQ EEMGVKKIRF PQTSGIGIKP DATA SEQUENCE VSKEGTERLV RKAIQYAIDN DRKSVTLVHK GNIMKFTEGA FRDAGYALAQ DATA SEQUENCE KEFGAELIDG GPWMKFKNPK TGNEIVVKDS IADAFLQQIL LRPAEYDVIA DATA SEQUENCE TLNLNGDYIS DALAAQVGGI GIAPGANLSD SVAMFEATHG TAPKYAGKDY DATA SEQUENCE VNPGSEILSA EMMLRHLGWT EAADVIISAM EKSIKQKRVT YDFARLMEGA DATA SEQUENCE TQVSCSGFGQ VLIENME 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.887 175.900 -0.021 0.000 1.272 3 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 3 Y CB 0.000 38.511 38.460 0.084 0.000 1.050 4 Q N -0.080 119.809 119.800 0.149 0.000 2.016 4 Q HA -0.098 4.249 4.340 0.013 0.000 0.200 4 Q C 0.194 175.889 176.000 -0.508 0.000 0.978 4 Q CA 1.732 57.425 55.803 -0.184 0.000 0.833 4 Q CB 0.089 28.773 28.738 -0.089 0.000 0.895 4 Q HN 0.599 nan 8.270 nan 0.000 0.427 5 H N -1.978 117.116 119.070 0.039 0.000 3.182 5 H HA 0.325 4.889 4.556 0.013 0.000 0.254 5 H C -0.444 174.969 175.328 0.141 0.000 1.197 5 H CA -0.059 55.953 56.048 -0.060 0.000 1.061 5 H CB 0.881 30.351 29.762 -0.487 0.000 1.722 5 H HN 0.081 nan 8.280 nan 0.000 0.662 6 I N 1.971 122.691 120.570 0.250 0.000 2.377 6 I HA 0.197 4.375 4.170 0.013 0.000 0.293 6 I C -0.060 176.153 176.117 0.160 0.000 0.987 6 I CA -0.486 60.904 61.300 0.150 0.000 1.185 6 I CB 1.673 39.608 38.000 -0.109 0.000 1.341 6 I HN -0.209 nan 8.210 nan 0.000 0.455 7 K N 5.757 126.221 120.400 0.106 0.000 2.316 7 K HA 0.433 4.760 4.320 0.013 0.000 0.267 7 K C -0.946 175.703 176.600 0.082 0.000 1.025 7 K CA -0.636 55.717 56.287 0.109 0.000 0.896 7 K CB 1.769 34.329 32.500 0.100 0.000 1.124 7 K HN 0.311 nan 8.250 nan 0.000 0.451 8 V N 5.379 125.366 119.914 0.121 0.000 2.439 8 V HA 0.085 4.213 4.120 0.013 0.000 0.271 8 V C -2.018 174.137 176.094 0.101 0.000 1.040 8 V CA -1.658 60.704 62.300 0.103 0.000 1.002 8 V CB 0.228 32.173 31.823 0.202 0.000 1.000 8 V HN 0.603 nan 8.190 nan 0.000 0.477 9 P HA 0.129 nan 4.420 nan 0.000 0.265 9 P C 0.622 177.971 177.300 0.081 0.000 1.222 9 P CA -0.029 63.143 63.100 0.121 0.000 0.767 9 P CB 0.546 32.353 31.700 0.178 0.000 0.801 10 E N 2.367 122.613 120.200 0.077 0.000 2.285 10 E HA -0.041 4.317 4.350 0.013 0.000 0.194 10 E C 1.944 178.547 176.600 0.004 0.000 0.997 10 E CA 0.854 57.282 56.400 0.047 0.000 0.845 10 E CB -0.299 29.432 29.700 0.053 0.000 0.782 10 E HN 0.591 nan 8.360 nan 0.000 0.491 11 G N 0.829 109.627 108.800 -0.002 0.000 2.985 11 G HA2 0.110 4.077 3.960 0.013 0.000 0.209 11 G HA3 0.110 4.077 3.960 0.013 0.000 0.209 11 G C 0.729 175.348 174.900 -0.468 0.000 1.165 11 G CA 0.414 45.469 45.100 -0.075 0.000 0.776 11 G HN 0.216 nan 8.290 nan 0.000 0.541 12 G N -0.480 108.014 108.800 -0.510 0.000 2.491 12 G HA2 0.520 4.488 3.960 0.013 0.000 0.327 12 G HA3 0.520 4.488 3.960 0.013 0.000 0.327 12 G C -1.452 173.334 174.900 -0.189 0.000 1.189 12 G CA -0.541 44.203 45.100 -0.595 0.000 0.956 12 G HN 0.026 nan 8.290 nan 0.000 0.491 13 D N 0.220 120.554 120.400 -0.110 0.000 2.375 13 D HA 0.212 4.860 4.640 0.013 0.000 0.247 13 D C -0.207 176.107 176.300 0.023 0.000 1.061 13 D CA -0.463 53.522 54.000 -0.026 0.000 0.834 13 D CB 2.462 43.248 40.800 -0.024 0.000 1.247 13 D HN 0.288 nan 8.370 nan 0.000 0.489 14 K N 2.614 123.027 120.400 0.023 0.000 2.447 14 K HA 0.117 4.444 4.320 0.013 0.000 0.281 14 K C 0.200 176.769 176.600 -0.050 0.000 1.031 14 K CA -0.297 55.967 56.287 -0.038 0.000 1.019 14 K CB 0.477 32.819 32.500 -0.264 0.000 0.918 14 K HN 0.437 nan 8.250 nan 0.000 0.476 15 I N 3.945 124.503 120.570 -0.019 0.000 2.710 15 I HA -0.070 4.107 4.170 0.013 0.000 0.286 15 I C 0.835 176.930 176.117 -0.037 0.000 1.181 15 I CA 0.446 61.737 61.300 -0.016 0.000 1.430 15 I CB 0.671 38.676 38.000 0.008 0.000 1.367 15 I HN 0.684 nan 8.210 nan 0.000 0.577 16 T N 2.950 117.492 114.554 -0.020 0.000 2.908 16 T HA 0.643 5.001 4.350 0.013 0.000 0.290 16 T C -0.550 174.157 174.700 0.011 0.000 1.034 16 T CA -0.843 61.246 62.100 -0.018 0.000 1.010 16 T CB 1.864 70.715 68.868 -0.028 0.000 1.068 16 T HN 0.183 nan 8.240 nan 0.000 0.481 17 V N 3.521 123.448 119.914 0.022 0.000 2.370 17 V HA 0.367 4.495 4.120 0.013 0.000 0.279 17 V C 0.321 176.418 176.094 0.004 0.000 1.029 17 V CA -1.099 61.230 62.300 0.050 0.000 0.870 17 V CB 0.858 32.746 31.823 0.108 0.000 0.984 17 V HN 0.854 nan 8.190 nan 0.000 0.451 18 N N 3.870 122.565 118.700 -0.008 0.000 2.326 18 N HA 0.161 4.909 4.740 0.013 0.000 0.239 18 N C 1.116 176.540 175.510 -0.143 0.000 1.301 18 N CA -0.392 52.626 53.050 -0.054 0.000 0.909 18 N CB 0.736 39.200 38.487 -0.037 0.000 1.156 18 N HN 0.440 nan 8.380 nan 0.000 0.462 19 K N 0.635 120.935 120.400 -0.166 0.000 2.209 19 K HA -0.140 4.188 4.320 0.013 0.000 0.204 19 K C 0.609 176.941 176.600 -0.447 0.000 1.048 19 K CA 1.129 57.254 56.287 -0.271 0.000 0.940 19 K CB -0.275 32.121 32.500 -0.173 0.000 0.729 19 K HN 0.630 nan 8.250 nan 0.000 0.451 20 D N -1.035 119.193 120.400 -0.287 0.000 2.325 20 D HA -0.064 4.583 4.640 0.013 0.000 0.225 20 D C 0.170 176.420 176.300 -0.083 0.000 1.096 20 D CA -0.300 53.569 54.000 -0.218 0.000 0.844 20 D CB -0.245 40.523 40.800 -0.054 0.000 0.925 20 D HN 0.081 nan 8.370 nan 0.000 0.513 21 F N -0.402 119.565 119.950 0.028 0.000 2.619 21 F HA -0.285 4.250 4.527 0.015 0.000 0.425 21 F C 0.970 176.786 175.800 0.026 0.000 0.575 21 F CA 0.574 58.596 58.000 0.038 0.000 1.289 21 F CB -2.456 36.578 39.000 0.057 0.000 1.859 21 F HN 0.151 nan 8.300 nan 0.000 0.280 22 S N 1.725 117.505 115.700 0.134 0.000 2.576 22 S HA 0.538 5.016 4.470 0.013 0.000 0.272 22 S C 0.017 174.649 174.600 0.053 0.000 1.352 22 S CA -0.671 57.572 58.200 0.071 0.000 1.021 22 S CB 1.228 64.451 63.200 0.038 0.000 0.887 22 S HN 0.319 nan 8.310 nan 0.000 0.542 23 L N 1.773 123.012 121.223 0.027 0.000 2.322 23 L HA 0.427 4.774 4.340 0.013 0.000 0.279 23 L C -0.115 176.765 176.870 0.017 0.000 1.036 23 L CA -0.753 54.102 54.840 0.026 0.000 0.807 23 L CB 0.974 43.042 42.059 0.015 0.000 1.226 23 L HN 0.735 nan 8.230 nan 0.000 0.433 24 N N 1.742 120.451 118.700 0.015 0.000 2.500 24 N HA 0.344 5.091 4.740 0.013 0.000 0.236 24 N C -1.164 174.356 175.510 0.017 0.000 1.022 24 N CA -0.335 52.724 53.050 0.014 0.000 0.935 24 N CB 1.447 39.937 38.487 0.005 0.000 1.147 24 N HN 0.187 nan 8.380 nan 0.000 0.512 25 V N 1.887 121.821 119.914 0.034 0.000 2.384 25 V HA 0.337 4.465 4.120 0.013 0.000 0.287 25 V C 0.562 176.720 176.094 0.106 0.000 1.020 25 V CA -0.770 61.559 62.300 0.047 0.000 0.850 25 V CB 1.145 32.981 31.823 0.022 0.000 0.987 25 V HN 0.724 nan 8.190 nan 0.000 0.436 26 S N 2.615 118.371 115.700 0.093 0.000 2.625 26 S HA 0.203 4.680 4.470 0.013 0.000 0.262 26 S C 0.652 175.360 174.600 0.180 0.000 1.223 26 S CA -0.296 57.961 58.200 0.095 0.000 0.993 26 S CB 0.668 63.897 63.200 0.049 0.000 1.051 26 S HN 0.653 nan 8.310 nan 0.000 0.562 27 D N 0.348 120.807 120.400 0.098 0.000 2.363 27 D HA 0.074 4.722 4.640 0.013 0.000 0.220 27 D C 0.118 176.521 176.300 0.171 0.000 0.994 27 D CA 0.736 54.775 54.000 0.065 0.000 0.890 27 D CB 0.025 40.804 40.800 -0.035 0.000 0.906 27 D HN 0.442 nan 8.370 nan 0.000 0.530 28 Q N 0.636 120.542 119.800 0.177 0.000 2.805 28 Q HA 0.226 4.573 4.340 0.013 0.000 0.360 28 Q C -2.590 173.482 176.000 0.120 0.000 0.832 28 Q CA -1.430 54.498 55.803 0.210 0.000 1.020 28 Q CB 1.979 30.768 28.738 0.085 0.000 1.444 28 Q HN 0.212 nan 8.270 nan 0.000 0.391 29 P HA 0.236 nan 4.420 nan 0.000 0.278 29 P C 0.153 177.457 177.300 0.006 0.000 1.238 29 P CA -0.297 62.817 63.100 0.023 0.000 0.794 29 P CB 1.371 33.020 31.700 -0.083 0.000 0.955 30 I N 3.282 123.870 120.570 0.029 0.000 2.441 30 I HA 0.219 4.396 4.170 0.013 0.000 0.287 30 I C 0.449 176.562 176.117 -0.006 0.000 1.049 30 I CA -0.207 61.125 61.300 0.053 0.000 1.381 30 I CB 0.369 38.466 38.000 0.163 0.000 1.409 30 I HN 0.091 nan 8.210 nan 0.000 0.523 31 I N 8.564 129.072 120.570 -0.103 0.000 2.439 31 I HA 0.340 4.518 4.170 0.013 0.000 0.283 31 I C -2.422 173.736 176.117 0.069 0.000 1.023 31 I CA -2.380 58.858 61.300 -0.104 0.000 1.100 31 I CB 1.388 39.158 38.000 -0.383 0.000 1.238 31 I HN 0.159 nan 8.210 nan 0.000 0.445 32 P HA 0.209 nan 4.420 nan 0.000 0.271 32 P C -1.273 176.159 177.300 0.219 0.000 1.216 32 P CA 0.285 63.410 63.100 0.043 0.000 0.776 32 P CB 0.324 31.981 31.700 -0.072 0.000 0.881 33 Y N 0.335 120.667 120.300 0.054 0.000 2.524 33 Y HA 0.749 5.307 4.550 0.012 0.000 0.347 33 Y C -1.350 174.523 175.900 -0.045 0.000 1.005 33 Y CA -1.593 56.544 58.100 0.063 0.000 1.025 33 Y CB 1.053 39.599 38.460 0.144 0.000 1.275 33 Y HN 0.118 nan 8.280 nan 0.000 0.460 34 I N 3.452 124.038 120.570 0.026 0.000 2.362 34 I HA 0.249 4.427 4.170 0.013 0.000 0.289 34 I C 1.086 177.250 176.117 0.078 0.000 0.994 34 I CA -0.504 60.758 61.300 -0.062 0.000 1.158 34 I CB 1.957 39.946 38.000 -0.018 0.000 1.315 34 I HN 0.980 nan 8.210 nan 0.000 0.451 35 E N 5.256 125.490 120.200 0.057 0.000 2.070 35 E HA -0.061 4.297 4.350 0.013 0.000 0.197 35 E C 0.827 177.503 176.600 0.127 0.000 1.004 35 E CA 1.103 57.589 56.400 0.143 0.000 0.805 35 E CB 0.139 29.926 29.700 0.146 0.000 0.744 35 E HN 0.916 nan 8.360 nan 0.000 0.451 36 G N 0.783 109.652 108.800 0.116 0.000 2.675 36 G HA2 -0.150 3.818 3.960 0.013 0.000 0.686 36 G HA3 -0.150 3.818 3.960 0.013 0.000 0.686 36 G C -1.087 173.900 174.900 0.145 0.000 1.215 36 G CA -0.284 44.885 45.100 0.115 0.000 0.777 36 G HN 0.220 nan 8.290 nan 0.000 0.638 37 D N 0.560 121.042 120.400 0.137 0.000 2.360 37 D HA 0.524 5.171 4.640 0.013 0.000 0.242 37 D C 1.630 178.018 176.300 0.147 0.000 1.184 37 D CA 1.537 55.624 54.000 0.144 0.000 0.930 37 D CB 0.759 41.639 40.800 0.132 0.000 1.161 37 D HN 1.685 nan 8.370 nan 0.000 0.447 38 G N 0.888 109.768 108.800 0.134 0.000 2.665 38 G HA2 -0.403 3.565 3.960 0.013 0.000 0.326 38 G HA3 -0.403 3.565 3.960 0.013 0.000 0.326 38 G C 1.166 176.171 174.900 0.176 0.000 1.231 38 G CA 1.706 46.884 45.100 0.130 0.000 0.992 38 G HN 0.644 nan 8.290 nan 0.000 0.549 39 T N -0.167 114.495 114.554 0.180 0.000 3.098 39 T HA 0.258 4.615 4.350 0.013 0.000 0.266 39 T C 2.382 177.203 174.700 0.201 0.000 1.145 39 T CA 1.488 63.703 62.100 0.192 0.000 1.092 39 T CB -0.479 68.475 68.868 0.142 0.000 0.908 39 T HN 1.674 nan 8.240 nan 0.000 0.526 40 G N 0.700 109.620 108.800 0.201 0.000 2.450 40 G HA2 -0.176 3.791 3.960 0.013 0.000 0.220 40 G HA3 -0.176 3.791 3.960 0.013 0.000 0.220 40 G C 1.077 176.079 174.900 0.171 0.000 1.130 40 G CA 0.562 45.764 45.100 0.170 0.000 0.760 40 G HN 0.541 nan 8.290 nan 0.000 0.557 41 F N 1.851 121.846 119.950 0.074 0.000 2.134 41 F HA -0.080 4.455 4.527 0.012 0.000 0.299 41 F C 2.237 178.064 175.800 0.045 0.000 1.097 41 F CA 2.008 60.044 58.000 0.061 0.000 1.264 41 F CB 0.064 39.100 39.000 0.059 0.000 1.001 41 F HN 0.123 nan 8.300 nan 0.000 0.479 42 D N 0.299 120.796 120.400 0.161 0.000 2.137 42 D HA -0.094 4.554 4.640 0.013 0.000 0.202 42 D C 2.416 178.704 176.300 -0.020 0.000 0.970 42 D CA 1.684 55.723 54.000 0.064 0.000 0.837 42 D CB -0.165 40.727 40.800 0.154 0.000 0.981 42 D HN 0.368 nan 8.370 nan 0.000 0.475 43 I N 1.058 121.638 120.570 0.017 0.000 2.277 43 I HA -0.170 4.008 4.170 0.013 0.000 0.243 43 I C 2.462 178.541 176.117 -0.064 0.000 1.094 43 I CA 0.819 62.121 61.300 0.004 0.000 1.393 43 I CB -0.408 37.635 38.000 0.070 0.000 1.078 43 I HN -0.104 nan 8.210 nan 0.000 0.417 44 T N 2.125 116.631 114.554 -0.080 0.000 2.624 44 T HA -0.129 4.228 4.350 0.013 0.000 0.268 44 T C -0.433 174.091 174.700 -0.293 0.000 1.041 44 T CA 2.007 64.008 62.100 -0.164 0.000 1.159 44 T CB -1.454 67.363 68.868 -0.084 0.000 0.863 44 T HN 0.295 nan 8.240 nan 0.000 0.434 45 P HA 0.017 nan 4.420 nan 0.000 0.218 45 P C 1.597 178.743 177.300 -0.257 0.000 1.149 45 P CA 0.820 63.740 63.100 -0.299 0.000 0.817 45 P CB -0.241 31.302 31.700 -0.261 0.000 0.785 46 V N 0.554 120.357 119.914 -0.186 0.000 2.379 46 V HA -0.191 3.936 4.120 0.013 0.000 0.245 46 V C 2.813 178.818 176.094 -0.148 0.000 1.044 46 V CA 1.696 63.917 62.300 -0.131 0.000 1.036 46 V CB -1.165 30.619 31.823 -0.064 0.000 0.664 46 V HN 0.077 nan 8.190 nan 0.000 0.453 47 M N 0.139 119.638 119.600 -0.168 0.000 2.080 47 M HA -0.190 4.297 4.480 0.013 0.000 0.260 47 M C 2.194 178.333 176.300 -0.269 0.000 1.068 47 M CA 2.202 57.399 55.300 -0.171 0.000 1.109 47 M CB -0.615 31.890 32.600 -0.158 0.000 1.342 47 M HN 0.279 nan 8.290 nan 0.000 0.405 48 I N 0.174 120.443 120.570 -0.501 0.000 2.163 48 I HA -0.353 3.825 4.170 0.013 0.000 0.243 48 I C 2.571 178.490 176.117 -0.329 0.000 1.085 48 I CA 1.530 62.381 61.300 -0.748 0.000 1.347 48 I CB -0.543 36.749 38.000 -1.181 0.000 1.044 48 I HN 0.379 nan 8.210 nan 0.000 0.408 49 K N 0.777 121.028 120.400 -0.248 0.000 2.026 49 K HA -0.165 4.163 4.320 0.013 0.000 0.208 49 K C 2.096 178.653 176.600 -0.072 0.000 1.048 49 K CA 1.495 57.702 56.287 -0.132 0.000 0.929 49 K CB 0.007 32.433 32.500 -0.123 0.000 0.713 49 K HN 0.093 nan 8.250 nan 0.000 0.439 50 V N 0.662 120.527 119.914 -0.082 0.000 2.295 50 V HA -0.241 3.887 4.120 0.013 0.000 0.246 50 V C 2.323 178.420 176.094 0.005 0.000 1.049 50 V CA 1.624 63.892 62.300 -0.054 0.000 1.024 50 V CB -0.247 31.532 31.823 -0.073 0.000 0.648 50 V HN 0.165 nan 8.190 nan 0.000 0.447 51 V N 0.169 120.110 119.914 0.045 0.000 2.295 51 V HA -0.270 3.858 4.120 0.013 0.000 0.246 51 V C 2.318 178.532 176.094 0.200 0.000 1.049 51 V CA 2.241 64.636 62.300 0.159 0.000 1.024 51 V CB -0.751 31.253 31.823 0.301 0.000 0.648 51 V HN 0.547 nan 8.190 nan 0.000 0.447 52 D N 0.438 120.961 120.400 0.204 0.000 2.123 52 D HA -0.163 4.485 4.640 0.013 0.000 0.196 52 D C 2.227 178.590 176.300 0.105 0.000 0.992 52 D CA 1.771 55.885 54.000 0.190 0.000 0.833 52 D CB -0.400 40.494 40.800 0.157 0.000 0.954 52 D HN 0.445 nan 8.370 nan 0.000 0.455 53 A N 0.915 123.767 122.820 0.053 0.000 1.902 53 A HA -0.064 4.264 4.320 0.013 0.000 0.217 53 A C 2.315 179.907 177.584 0.013 0.000 1.181 53 A CA 2.342 54.389 52.037 0.016 0.000 0.623 53 A CB -0.727 18.265 19.000 -0.015 0.000 0.818 53 A HN 0.246 nan 8.150 nan 0.000 0.443 54 A N -0.673 122.165 122.820 0.029 0.000 1.898 54 A HA 0.023 4.350 4.320 0.013 0.000 0.216 54 A C 2.215 179.810 177.584 0.018 0.000 1.181 54 A CA 1.722 53.769 52.037 0.016 0.000 0.620 54 A CB -0.859 18.165 19.000 0.040 0.000 0.819 54 A HN 0.382 nan 8.150 nan 0.000 0.442 55 V N 0.034 120.015 119.914 0.112 0.000 2.427 55 V HA -0.222 3.905 4.120 0.013 0.000 0.248 55 V C 2.599 178.744 176.094 0.085 0.000 1.051 55 V CA 2.373 64.782 62.300 0.182 0.000 1.048 55 V CB -0.636 31.376 31.823 0.315 0.000 0.666 55 V HN 0.714 nan 8.190 nan 0.000 0.456 56 E N 0.588 120.819 120.200 0.052 0.000 2.051 56 E HA -0.217 4.140 4.350 0.013 0.000 0.192 56 E C 2.264 178.839 176.600 -0.040 0.000 0.991 56 E CA 1.409 57.818 56.400 0.015 0.000 0.799 56 E CB -0.281 29.428 29.700 0.016 0.000 0.748 56 E HN 0.250 nan 8.360 nan 0.000 0.449 57 K N 0.040 120.399 120.400 -0.067 0.000 2.026 57 K HA -0.040 4.287 4.320 0.013 0.000 0.208 57 K C 1.979 178.466 176.600 -0.188 0.000 1.048 57 K CA 1.383 57.609 56.287 -0.102 0.000 0.929 57 K CB -0.580 31.867 32.500 -0.089 0.000 0.713 57 K HN 0.207 nan 8.250 nan 0.000 0.439 58 A N -0.509 122.111 122.820 -0.334 0.000 1.969 58 A HA -0.119 4.208 4.320 0.013 0.000 0.218 58 A C 1.076 178.215 177.584 -0.742 0.000 1.169 58 A CA 1.232 52.875 52.037 -0.657 0.000 0.635 58 A CB -0.306 18.056 19.000 -1.063 0.000 0.810 58 A HN 0.368 nan 8.150 nan 0.000 0.445 59 Y N -1.400 118.831 120.300 -0.115 0.000 2.641 59 Y HA 0.423 4.980 4.550 0.012 0.000 0.248 59 Y C 1.552 177.387 175.900 -0.107 0.000 1.170 59 Y CA -0.709 57.302 58.100 -0.148 0.000 1.201 59 Y CB -0.288 38.015 38.460 -0.261 0.000 1.232 59 Y HN 0.330 nan 8.280 nan 0.000 0.537 60 G N 0.806 109.607 108.800 0.002 0.000 2.296 60 G HA2 -0.097 3.871 3.960 0.013 0.000 0.282 60 G HA3 -0.097 3.871 3.960 0.013 0.000 0.282 60 G C 1.310 176.216 174.900 0.010 0.000 1.014 60 G CA 0.806 45.905 45.100 -0.002 0.000 0.812 60 G HN 1.260 nan 8.290 nan 0.000 0.508 61 G N -1.085 107.728 108.800 0.022 0.000 2.194 61 G HA2 -0.296 3.672 3.960 0.013 0.000 0.236 61 G HA3 -0.296 3.672 3.960 0.013 0.000 0.236 61 G C 1.075 175.980 174.900 0.009 0.000 0.987 61 G CA 1.161 46.271 45.100 0.017 0.000 0.635 61 G HN 0.947 nan 8.290 nan 0.000 0.520 62 K N 0.314 120.712 120.400 -0.002 0.000 2.097 62 K HA 0.029 4.356 4.320 0.013 0.000 0.205 62 K C 0.962 177.514 176.600 -0.080 0.000 1.050 62 K CA 0.995 57.260 56.287 -0.037 0.000 0.938 62 K CB -0.088 32.380 32.500 -0.055 0.000 0.718 62 K HN 0.399 nan 8.250 nan 0.000 0.442 63 K N 0.744 121.062 120.400 -0.136 0.000 2.156 63 K HA 0.268 4.595 4.320 0.013 0.000 0.254 63 K C -0.849 175.737 176.600 -0.024 0.000 0.950 63 K CA -0.595 55.560 56.287 -0.219 0.000 0.849 63 K CB 2.000 34.014 32.500 -0.810 0.000 1.100 63 K HN -0.146 nan 8.250 nan 0.000 0.434 64 K N 2.989 123.454 120.400 0.110 0.000 2.557 64 K HA 0.262 4.589 4.320 0.013 0.000 0.257 64 K C -1.177 175.528 176.600 0.175 0.000 0.933 64 K CA -0.634 55.728 56.287 0.126 0.000 0.820 64 K CB 1.187 33.700 32.500 0.022 0.000 1.330 64 K HN 0.449 nan 8.250 nan 0.000 0.432 65 I N 4.375 124.976 120.570 0.051 0.000 2.441 65 I HA 0.124 4.301 4.170 0.013 0.000 0.287 65 I C 0.176 176.073 176.117 -0.366 0.000 1.049 65 I CA -0.149 61.010 61.300 -0.236 0.000 1.381 65 I CB 0.776 38.355 38.000 -0.702 0.000 1.409 65 I HN 0.563 nan 8.210 nan 0.000 0.523 66 H N 5.911 124.828 119.070 -0.255 0.000 2.724 66 H HA 0.128 4.691 4.556 0.013 0.000 0.278 66 H C -0.832 174.428 175.328 -0.112 0.000 1.159 66 H CA -0.522 55.468 56.048 -0.097 0.000 1.254 66 H CB 0.232 29.991 29.762 -0.005 0.000 1.412 66 H HN 0.481 nan 8.280 nan 0.000 0.488 67 W N 3.785 125.153 121.300 0.113 0.000 2.216 67 W HA 0.180 4.847 4.660 0.012 0.000 0.326 67 W C 0.616 177.264 176.519 0.216 0.000 1.319 67 W CA -0.479 56.958 57.345 0.154 0.000 1.213 67 W CB 0.491 29.974 29.460 0.038 0.000 1.171 67 W HN 0.355 nan 8.180 nan 0.000 0.557 68 M N 3.503 123.351 119.600 0.413 0.000 2.093 68 M HA 0.219 4.707 4.480 0.013 0.000 0.297 68 M C -0.492 175.712 176.300 -0.160 0.000 0.938 68 M CA -0.473 54.892 55.300 0.108 0.000 0.920 68 M CB 1.009 33.558 32.600 -0.084 0.000 1.517 68 M HN 0.499 nan 8.290 nan 0.000 0.427 69 E N 5.803 125.778 120.200 -0.374 0.000 2.324 69 E HA 0.370 4.727 4.350 0.013 0.000 0.271 69 E C -1.055 175.084 176.600 -0.768 0.000 1.028 69 E CA -0.216 55.612 56.400 -0.953 0.000 0.890 69 E CB 0.727 29.944 29.700 -0.805 0.000 1.004 69 E HN 0.731 nan 8.360 nan 0.000 0.431 70 I N 0.892 120.963 120.570 -0.831 0.000 3.108 70 I HA 0.517 4.695 4.170 0.013 0.000 0.312 70 I C -1.449 174.241 176.117 -0.712 0.000 1.095 70 I CA -1.176 59.742 61.300 -0.636 0.000 1.000 70 I CB 1.572 39.383 38.000 -0.315 0.000 1.229 70 I HN 0.373 nan 8.210 nan 0.000 0.454 71 Y N 1.951 122.235 120.300 -0.028 0.000 2.409 71 Y HA 0.861 5.419 4.550 0.012 0.000 0.343 71 Y C 0.083 175.967 175.900 -0.026 0.000 0.973 71 Y CA -0.680 57.427 58.100 0.012 0.000 1.064 71 Y CB 2.139 40.694 38.460 0.158 0.000 1.207 71 Y HN 0.889 nan 8.280 nan 0.000 0.452 72 A N 1.536 124.445 122.820 0.148 0.000 2.594 72 A HA 0.835 5.163 4.320 0.013 0.000 0.295 72 A C 0.091 177.779 177.584 0.173 0.000 1.071 72 A CA -0.194 51.913 52.037 0.117 0.000 0.685 72 A CB 1.084 20.128 19.000 0.073 0.000 1.285 72 A HN 1.591 nan 8.150 nan 0.000 0.405 73 G N 0.545 109.495 108.800 0.250 0.000 2.553 73 G HA2 -0.200 3.767 3.960 0.013 0.000 0.242 73 G HA3 -0.200 3.767 3.960 0.013 0.000 0.242 73 G C 0.880 175.980 174.900 0.333 0.000 1.277 73 G CA 1.018 46.355 45.100 0.395 0.000 0.910 73 G HN 1.388 nan 8.290 nan 0.000 0.576 74 E N 0.142 120.540 120.200 0.332 0.000 2.085 74 E HA -0.202 4.156 4.350 0.013 0.000 0.194 74 E C 2.386 178.991 176.600 0.008 0.000 0.994 74 E CA 1.742 58.227 56.400 0.142 0.000 0.801 74 E CB -0.205 29.607 29.700 0.186 0.000 0.743 74 E HN 0.494 nan 8.360 nan 0.000 0.453 75 K N -0.189 120.265 120.400 0.090 0.000 2.147 75 K HA -0.140 4.188 4.320 0.013 0.000 0.205 75 K C 1.970 178.592 176.600 0.037 0.000 1.049 75 K CA 0.999 57.337 56.287 0.086 0.000 0.936 75 K CB -0.126 32.496 32.500 0.204 0.000 0.722 75 K HN 0.183 nan 8.250 nan 0.000 0.446 76 A N 0.725 123.595 122.820 0.084 0.000 1.902 76 A HA -0.165 4.163 4.320 0.013 0.000 0.217 76 A C 2.160 179.712 177.584 -0.053 0.000 1.181 76 A CA 2.246 54.330 52.037 0.079 0.000 0.623 76 A CB -1.158 17.872 19.000 0.050 0.000 0.818 76 A HN 0.610 nan 8.150 nan 0.000 0.443 77 T N -2.307 112.097 114.554 -0.249 0.000 2.833 77 T HA -0.127 4.230 4.350 0.013 0.000 0.269 77 T C 1.754 176.309 174.700 -0.242 0.000 1.054 77 T CA 1.484 63.358 62.100 -0.378 0.000 1.135 77 T CB -0.203 68.233 68.868 -0.719 0.000 0.869 77 T HN 0.296 nan 8.240 nan 0.000 0.466 78 K N 0.810 121.089 120.400 -0.201 0.000 2.155 78 K HA 0.174 4.501 4.320 0.013 0.000 0.203 78 K C 2.374 178.820 176.600 -0.255 0.000 1.052 78 K CA 0.681 56.856 56.287 -0.186 0.000 0.948 78 K CB -0.720 31.698 32.500 -0.138 0.000 0.728 78 K HN 0.387 nan 8.250 nan 0.000 0.448 79 V N -0.201 119.508 119.914 -0.340 0.000 2.500 79 V HA -0.131 3.997 4.120 0.013 0.000 0.243 79 V C 1.720 177.343 176.094 -0.785 0.000 1.039 79 V CA 1.300 63.205 62.300 -0.657 0.000 1.053 79 V CB -0.398 30.824 31.823 -1.001 0.000 0.695 79 V HN 0.112 nan 8.190 nan 0.000 0.463 80 Y N 0.374 120.426 120.300 -0.414 0.000 2.503 80 Y HA 0.538 5.096 4.550 0.014 0.000 0.277 80 Y C 1.267 177.075 175.900 -0.154 0.000 1.102 80 Y CA 0.651 58.612 58.100 -0.232 0.000 1.261 80 Y CB 0.476 38.864 38.460 -0.120 0.000 1.096 80 Y HN 0.340 nan 8.280 nan 0.000 0.546 81 G N -0.562 108.205 108.800 -0.054 0.000 2.357 81 G HA2 0.004 3.971 3.960 0.013 0.000 0.643 81 G HA3 0.004 3.971 3.960 0.013 0.000 0.643 81 G C -3.149 171.666 174.900 -0.142 0.000 1.358 81 G CA -1.575 43.475 45.100 -0.082 0.000 0.986 81 G HN -0.260 nan 8.290 nan 0.000 0.620 82 P HA 0.251 nan 4.420 nan 0.000 0.262 82 P C 0.084 177.267 177.300 -0.194 0.000 1.182 82 P CA 1.030 64.030 63.100 -0.167 0.000 0.761 82 P CB 0.319 31.972 31.700 -0.080 0.000 0.795 83 D N 0.071 120.261 120.400 -0.350 0.000 3.077 83 D HA -0.135 4.513 4.640 0.013 0.000 0.217 83 D C -0.376 175.758 176.300 -0.278 0.000 1.162 83 D CA 0.782 54.610 54.000 -0.287 0.000 0.943 83 D CB -1.433 39.430 40.800 0.105 0.000 1.122 83 D HN 0.140 nan 8.370 nan 0.000 0.413 84 V N 0.848 120.547 119.914 -0.359 0.000 2.222 84 V HA 0.067 4.194 4.120 0.013 0.000 0.253 84 V C 1.212 177.151 176.094 -0.259 0.000 1.210 84 V CA -0.248 61.934 62.300 -0.196 0.000 1.079 84 V CB -0.358 31.402 31.823 -0.105 0.000 1.265 84 V HN 0.192 nan 8.190 nan 0.000 0.494 85 W N 2.548 123.831 121.300 -0.027 0.000 2.576 85 W HA 0.240 4.911 4.660 0.017 0.000 0.270 85 W C 0.635 177.128 176.519 -0.043 0.000 1.255 85 W CA -0.157 57.175 57.345 -0.021 0.000 1.314 85 W CB 0.372 29.826 29.460 -0.011 0.000 1.101 85 W HN 0.411 nan 8.180 nan 0.000 0.595 86 L N 1.386 122.687 121.223 0.131 0.000 2.490 86 L HA 0.487 4.835 4.340 0.013 0.000 0.256 86 L C -2.731 174.098 176.870 -0.069 0.000 1.089 86 L CA -2.266 52.593 54.840 0.031 0.000 0.916 86 L CB 0.299 42.394 42.059 0.060 0.000 1.188 86 L HN -0.358 nan 8.230 nan 0.000 0.476 87 P HA 0.147 nan 4.420 nan 0.000 0.266 87 P C 0.430 177.640 177.300 -0.149 0.000 1.195 87 P CA 0.074 62.975 63.100 -0.331 0.000 0.768 87 P CB 0.783 31.978 31.700 -0.841 0.000 0.838 88 E N 1.648 121.804 120.200 -0.074 0.000 2.085 88 E HA -0.264 4.093 4.350 0.013 0.000 0.194 88 E C 1.614 178.225 176.600 0.019 0.000 0.994 88 E CA 1.593 57.991 56.400 -0.004 0.000 0.801 88 E CB -0.084 29.634 29.700 0.030 0.000 0.743 88 E HN 0.684 nan 8.360 nan 0.000 0.453 89 E N 0.277 120.496 120.200 0.032 0.000 2.274 89 E HA -0.120 4.238 4.350 0.013 0.000 0.194 89 E C 1.684 178.275 176.600 -0.014 0.000 0.996 89 E CA 1.319 57.768 56.400 0.082 0.000 0.840 89 E CB -0.169 29.656 29.700 0.209 0.000 0.772 89 E HN 0.018 nan 8.360 nan 0.000 0.491 90 T N 1.829 116.350 114.554 -0.055 0.000 2.708 90 T HA -0.100 4.258 4.350 0.013 0.000 0.266 90 T C 1.856 176.535 174.700 -0.034 0.000 1.037 90 T CA 1.235 63.295 62.100 -0.066 0.000 1.146 90 T CB -0.210 68.613 68.868 -0.075 0.000 0.865 90 T HN 0.131 nan 8.240 nan 0.000 0.435 91 L N 0.606 121.822 121.223 -0.012 0.000 2.046 91 L HA -0.141 4.206 4.340 0.013 0.000 0.208 91 L C 2.916 179.808 176.870 0.037 0.000 1.077 91 L CA 1.377 56.224 54.840 0.011 0.000 0.747 91 L CB -0.536 41.532 42.059 0.016 0.000 0.896 91 L HN 0.323 nan 8.230 nan 0.000 0.432 92 Q N -0.808 119.025 119.800 0.056 0.000 2.079 92 Q HA -0.174 4.174 4.340 0.013 0.000 0.200 92 Q C 2.352 178.427 176.000 0.125 0.000 0.974 92 Q CA 1.412 57.276 55.803 0.101 0.000 0.840 92 Q CB -0.164 28.665 28.738 0.151 0.000 0.898 92 Q HN 0.329 nan 8.270 nan 0.000 0.430 93 V N 1.113 121.072 119.914 0.076 0.000 2.427 93 V HA -0.240 3.887 4.120 0.013 0.000 0.248 93 V C 2.167 178.349 176.094 0.146 0.000 1.051 93 V CA 1.401 63.763 62.300 0.103 0.000 1.048 93 V CB -0.442 31.270 31.823 -0.185 0.000 0.666 93 V HN 0.341 nan 8.190 nan 0.000 0.456 94 L N -0.188 121.072 121.223 0.061 0.000 2.042 94 L HA -0.237 4.111 4.340 0.013 0.000 0.210 94 L C 2.571 179.491 176.870 0.084 0.000 1.076 94 L CA 2.006 56.882 54.840 0.059 0.000 0.749 94 L CB -0.556 41.515 42.059 0.020 0.000 0.893 94 L HN 0.314 nan 8.230 nan 0.000 0.432 95 K N 0.284 120.733 120.400 0.082 0.000 2.031 95 K HA -0.166 4.161 4.320 0.013 0.000 0.205 95 K C 1.950 178.601 176.600 0.085 0.000 1.049 95 K CA 1.362 57.695 56.287 0.076 0.000 0.939 95 K CB 0.067 32.607 32.500 0.067 0.000 0.717 95 K HN 0.297 nan 8.250 nan 0.000 0.438 96 E N -0.849 119.418 120.200 0.112 0.000 2.152 96 E HA -0.157 4.201 4.350 0.013 0.000 0.192 96 E C 1.325 177.872 176.600 -0.087 0.000 0.983 96 E CA 1.051 57.471 56.400 0.035 0.000 0.818 96 E CB 0.082 29.826 29.700 0.072 0.000 0.758 96 E HN 0.404 nan 8.360 nan 0.000 0.467 97 Y N -0.720 119.603 120.300 0.037 0.000 2.466 97 Y HA -0.022 4.535 4.550 0.012 0.000 0.272 97 Y C 1.343 177.259 175.900 0.026 0.000 1.169 97 Y CA -0.175 57.941 58.100 0.027 0.000 1.285 97 Y CB 0.642 39.111 38.460 0.015 0.000 1.078 97 Y HN -0.182 nan 8.280 nan 0.000 0.523 98 V N -2.682 117.312 119.914 0.133 0.000 0.508 98 V HA -0.358 3.769 4.120 0.013 0.000 0.092 98 V C 0.106 176.261 176.094 0.102 0.000 2.282 98 V CA 1.132 63.492 62.300 0.100 0.000 3.591 98 V CB -1.525 30.351 31.823 0.089 0.000 0.878 98 V HN -0.083 nan 8.190 nan 0.000 0.919 99 V N 1.135 121.119 119.914 0.116 0.000 2.448 99 V HA 0.829 4.956 4.120 0.013 0.000 0.295 99 V C -0.075 176.094 176.094 0.125 0.000 1.025 99 V CA 0.420 62.799 62.300 0.131 0.000 0.859 99 V CB 1.626 33.525 31.823 0.127 0.000 0.988 99 V HN 0.585 nan 8.190 nan 0.000 0.431 100 S N 4.188 119.990 115.700 0.170 0.000 2.651 100 S HA 0.774 5.252 4.470 0.013 0.000 0.279 100 S C -0.982 173.767 174.600 0.248 0.000 1.148 100 S CA -0.584 57.716 58.200 0.167 0.000 0.837 100 S CB 2.412 65.672 63.200 0.101 0.000 1.138 100 S HN 0.674 nan 8.310 nan 0.000 0.478 101 I N 1.712 122.426 120.570 0.241 0.000 2.686 101 I HA 0.578 4.756 4.170 0.013 0.000 0.295 101 I C -1.749 174.481 176.117 0.187 0.000 1.114 101 I CA -0.606 60.840 61.300 0.243 0.000 1.038 101 I CB 1.691 39.852 38.000 0.268 0.000 1.238 101 I HN 0.769 nan 8.210 nan 0.000 0.420 102 K N 5.463 125.937 120.400 0.124 0.000 2.426 102 K HA 0.784 5.111 4.320 0.013 0.000 0.251 102 K C -0.437 176.195 176.600 0.053 0.000 0.941 102 K CA -0.842 55.495 56.287 0.083 0.000 0.808 102 K CB 2.032 34.558 32.500 0.043 0.000 1.265 102 K HN 0.560 nan 8.250 nan 0.000 0.432 103 G N 1.305 110.138 108.800 0.056 0.000 2.535 103 G HA2 0.390 4.358 3.960 0.013 0.000 0.282 103 G HA3 0.390 4.358 3.960 0.013 0.000 0.282 103 G C -2.375 172.526 174.900 0.002 0.000 1.350 103 G CA -1.455 43.664 45.100 0.031 0.000 1.039 103 G HN 0.538 nan 8.290 nan 0.000 0.509 104 P HA 0.307 nan 4.420 nan 0.000 0.275 104 P C -0.796 176.529 177.300 0.042 0.000 1.228 104 P CA -0.004 63.087 63.100 -0.015 0.000 0.786 104 P CB 1.283 32.995 31.700 0.021 0.000 0.927 105 L N 1.536 122.778 121.223 0.032 0.000 2.381 105 L HA 0.498 4.845 4.340 0.013 0.000 0.268 105 L C 0.764 177.653 176.870 0.031 0.000 0.997 105 L CA -0.514 54.356 54.840 0.050 0.000 0.818 105 L CB 2.308 44.396 42.059 0.049 0.000 1.310 105 L HN 0.337 nan 8.230 nan 0.000 0.416 106 T N -0.998 113.575 114.554 0.032 0.000 2.864 106 T HA 0.663 5.021 4.350 0.013 0.000 0.276 106 T C -0.395 174.249 174.700 -0.094 0.000 1.006 106 T CA -0.659 61.432 62.100 -0.015 0.000 0.970 106 T CB 1.763 70.631 68.868 -0.001 0.000 1.420 106 T HN 0.543 nan 8.240 nan 0.000 0.601 107 T N 2.070 116.517 114.554 -0.177 0.000 2.916 107 T HA 0.551 4.909 4.350 0.013 0.000 0.305 107 T C -2.629 171.831 174.700 -0.400 0.000 1.119 107 T CA -0.968 60.915 62.100 -0.362 0.000 1.008 107 T CB 1.517 70.221 68.868 -0.272 0.000 1.129 107 T HN 0.526 nan 8.240 nan 0.000 0.480 108 P HA 0.320 nan 4.420 nan 0.000 0.270 108 P C -0.226 176.937 177.300 -0.229 0.000 1.223 108 P CA -0.366 62.498 63.100 -0.395 0.000 0.785 108 P CB 0.451 31.874 31.700 -0.461 0.000 0.923 115 S N 1.580 117.226 115.700 -0.090 0.000 2.784 115 S HA -0.038 4.440 4.470 0.013 0.000 0.322 115 S C 1.525 176.095 174.600 -0.049 0.000 1.234 115 S CA -0.068 58.091 58.200 -0.067 0.000 1.064 115 S CB 0.165 63.347 63.200 -0.031 0.000 0.787 115 S HN 0.535 nan 8.310 nan 0.000 0.506 116 L N 4.757 125.947 121.223 -0.056 0.000 2.083 116 L HA -0.169 4.179 4.340 0.013 0.000 0.209 116 L C 2.235 179.104 176.870 -0.002 0.000 1.083 116 L CA 1.754 56.581 54.840 -0.021 0.000 0.752 116 L CB -0.809 41.250 42.059 -0.000 0.000 0.899 116 L HN 0.689 nan 8.230 nan 0.000 0.433 117 N N -0.299 118.399 118.700 -0.003 0.000 2.043 117 N HA -0.180 4.568 4.740 0.013 0.000 0.193 117 N C 1.827 177.340 175.510 0.006 0.000 1.037 117 N CA 1.355 54.405 53.050 -0.000 0.000 0.851 117 N CB -0.244 38.245 38.487 0.002 0.000 1.027 117 N HN 0.019 nan 8.380 nan 0.000 0.422 118 V N 1.194 121.123 119.914 0.025 0.000 2.358 118 V HA -0.201 3.926 4.120 0.013 0.000 0.246 118 V C 2.362 178.470 176.094 0.023 0.000 1.047 118 V CA 1.806 64.135 62.300 0.048 0.000 1.035 118 V CB -1.008 30.875 31.823 0.100 0.000 0.658 118 V HN 0.375 nan 8.190 nan 0.000 0.452 119 A N -0.100 122.726 122.820 0.009 0.000 1.917 119 A HA -0.217 4.111 4.320 0.013 0.000 0.219 119 A C 2.241 179.828 177.584 0.006 0.000 1.182 119 A CA 2.052 54.092 52.037 0.005 0.000 0.633 119 A CB -0.591 18.410 19.000 0.001 0.000 0.819 119 A HN 0.501 nan 8.150 nan 0.000 0.448 120 L N -1.207 120.017 121.223 0.002 0.000 2.017 120 L HA -0.217 4.130 4.340 0.013 0.000 0.208 120 L C 2.905 179.767 176.870 -0.014 0.000 1.073 120 L CA 1.759 56.595 54.840 -0.006 0.000 0.745 120 L CB -0.429 41.623 42.059 -0.012 0.000 0.894 120 L HN 0.355 nan 8.230 nan 0.000 0.432 121 R N -0.638 119.850 120.500 -0.020 0.000 2.096 121 R HA -0.177 4.171 4.340 0.013 0.000 0.235 121 R C 2.297 178.593 176.300 -0.006 0.000 1.127 121 R CA 1.355 57.437 56.100 -0.030 0.000 0.968 121 R CB -0.265 30.010 30.300 -0.042 0.000 0.861 121 R HN 0.480 nan 8.270 nan 0.000 0.440 122 Q N -0.053 119.752 119.800 0.008 0.000 2.096 122 Q HA -0.072 4.276 4.340 0.013 0.000 0.197 122 Q C 1.955 177.967 176.000 0.020 0.000 0.964 122 Q CA 0.725 56.539 55.803 0.019 0.000 0.838 122 Q CB 0.222 28.973 28.738 0.022 0.000 0.906 122 Q HN 0.246 nan 8.270 nan 0.000 0.444 123 E N 0.724 120.933 120.200 0.016 0.000 2.110 123 E HA -0.142 4.216 4.350 0.013 0.000 0.193 123 E C 1.744 178.356 176.600 0.021 0.000 0.988 123 E CA 0.981 57.392 56.400 0.018 0.000 0.804 123 E CB 0.067 29.776 29.700 0.016 0.000 0.745 123 E HN 0.354 nan 8.360 nan 0.000 0.458 124 L N 0.440 121.672 121.223 0.015 0.000 2.592 124 L HA 0.040 4.388 4.340 0.013 0.000 0.227 124 L C 0.189 177.075 176.870 0.026 0.000 1.127 124 L CA -0.108 54.742 54.840 0.017 0.000 0.884 124 L CB 0.005 42.064 42.059 0.001 0.000 1.065 124 L HN -0.014 nan 8.230 nan 0.000 0.457 125 D N 0.961 121.383 120.400 0.036 0.000 2.708 125 D HA -0.209 4.439 4.640 0.013 0.000 0.236 125 D C -0.097 176.260 176.300 0.095 0.000 1.146 125 D CA 0.582 54.625 54.000 0.072 0.000 0.662 125 D CB -0.916 39.932 40.800 0.080 0.000 1.059 125 D HN 0.199 nan 8.370 nan 0.000 0.428 126 L N 1.503 122.736 121.223 0.016 0.000 2.395 126 L HA 0.124 4.472 4.340 0.013 0.000 0.268 126 L C 1.579 178.400 176.870 -0.081 0.000 1.223 126 L CA -0.584 54.210 54.840 -0.077 0.000 1.093 126 L CB -0.538 41.444 42.059 -0.128 0.000 1.349 126 L HN 0.248 nan 8.230 nan 0.000 0.427 127 Y N 0.922 121.189 120.300 -0.055 0.000 2.561 127 Y HA 0.198 4.754 4.550 0.010 0.000 0.291 127 Y C 0.555 176.435 175.900 -0.033 0.000 1.141 127 Y CA -0.448 57.629 58.100 -0.039 0.000 1.303 127 Y CB -0.253 38.196 38.460 -0.018 0.000 1.015 127 Y HN 0.137 nan 8.280 nan 0.000 0.547 128 V N 2.179 121.852 119.914 -0.401 0.000 2.370 128 V HA 0.172 4.299 4.120 0.013 0.000 0.279 128 V C -0.274 175.666 176.094 -0.257 0.000 1.029 128 V CA -1.286 60.860 62.300 -0.256 0.000 0.870 128 V CB 1.017 32.663 31.823 -0.295 0.000 0.984 128 V HN 0.455 nan 8.190 nan 0.000 0.451 129 C N 7.845 127.018 119.300 -0.213 0.000 2.239 129 C HA 0.696 5.163 4.460 0.013 0.000 0.325 129 C C -0.350 174.445 174.990 -0.325 0.000 1.231 129 C CA -0.636 58.235 59.018 -0.245 0.000 1.652 129 C CB -0.297 27.323 27.740 -0.200 0.000 2.284 129 C HN 0.796 nan 8.230 nan 0.000 0.499 130 L N 7.827 128.819 121.223 -0.385 0.000 2.280 130 L HA 0.654 5.001 4.340 0.013 0.000 0.287 130 L C -0.263 176.415 176.870 -0.321 0.000 1.023 130 L CA 0.279 54.807 54.840 -0.520 0.000 0.819 130 L CB 0.443 42.164 42.059 -0.564 0.000 1.212 130 L HN 0.594 nan 8.230 nan 0.000 0.420 131 R N 5.861 126.187 120.500 -0.290 0.000 2.407 131 R HA 0.418 4.766 4.340 0.013 0.000 0.298 131 R C -2.659 173.579 176.300 -0.104 0.000 1.166 131 R CA -1.847 54.167 56.100 -0.144 0.000 1.006 131 R CB 1.382 31.623 30.300 -0.097 0.000 1.145 131 R HN 0.414 nan 8.270 nan 0.000 0.538 132 P HA 0.216 nan 4.420 nan 0.000 0.276 132 P C -0.201 177.127 177.300 0.047 0.000 1.230 132 P CA -0.190 62.911 63.100 0.002 0.000 0.776 132 P CB 0.819 32.548 31.700 0.049 0.000 0.888 133 I N 3.662 124.268 120.570 0.060 0.000 2.420 133 I HA 0.356 4.533 4.170 0.013 0.000 0.282 133 I C 0.167 176.336 176.117 0.086 0.000 1.019 133 I CA -0.230 61.119 61.300 0.082 0.000 1.130 133 I CB 0.748 38.794 38.000 0.076 0.000 1.262 133 I HN 0.342 nan 8.210 nan 0.000 0.454 134 Q N 3.943 123.801 119.800 0.097 0.000 2.423 134 Q HA 0.439 4.786 4.340 0.013 0.000 0.278 134 Q C -1.584 174.481 176.000 0.108 0.000 1.097 134 Q CA -0.900 54.930 55.803 0.046 0.000 0.809 134 Q CB 3.628 32.315 28.738 -0.085 0.000 1.391 134 Q HN 0.463 nan 8.270 nan 0.000 0.428 135 Y N 1.143 121.407 120.300 -0.060 0.000 2.328 135 Y HA 0.432 4.990 4.550 0.012 0.000 0.337 135 Y C -1.504 174.344 175.900 -0.087 0.000 1.008 135 Y CA -0.906 57.192 58.100 -0.003 0.000 1.129 135 Y CB 0.533 38.994 38.460 0.001 0.000 1.185 135 Y HN 0.493 nan 8.280 nan 0.000 0.476 136 F N 5.745 125.294 119.950 -0.668 0.000 2.411 136 F HA 0.343 4.878 4.527 0.012 0.000 0.355 136 F C 0.603 175.828 175.800 -0.958 0.000 1.117 136 F CA -0.583 57.068 58.000 -0.582 0.000 1.139 136 F CB 0.773 39.570 39.000 -0.339 0.000 1.120 136 F HN 0.328 nan 8.300 nan 0.000 0.493 137 K N 2.084 122.251 120.400 -0.389 0.000 2.511 137 K HA 0.172 4.500 4.320 0.013 0.000 0.280 137 K C 1.034 177.525 176.600 -0.181 0.000 1.008 137 K CA 1.137 57.297 56.287 -0.213 0.000 1.050 137 K CB 0.088 32.562 32.500 -0.044 0.000 0.889 137 K HN 1.008 nan 8.250 nan 0.000 0.484 138 G N 1.245 109.988 108.800 -0.096 0.000 2.213 138 G HA2 -0.243 3.724 3.960 0.013 0.000 0.236 138 G HA3 -0.243 3.724 3.960 0.013 0.000 0.236 138 G C 0.100 174.900 174.900 -0.167 0.000 0.991 138 G CA -0.137 44.906 45.100 -0.094 0.000 0.629 138 G HN 0.453 nan 8.290 nan 0.000 0.517 139 V N 3.043 122.809 119.914 -0.246 0.000 2.508 139 V HA 0.406 4.533 4.120 0.013 0.000 0.281 139 V C -1.494 174.623 176.094 0.038 0.000 1.041 139 V CA -0.992 61.144 62.300 -0.274 0.000 1.016 139 V CB 1.219 32.861 31.823 -0.301 0.000 0.984 139 V HN 0.180 nan 8.190 nan 0.000 0.478 140 P HA 0.204 nan 4.420 nan 0.000 0.271 140 P C -0.561 176.808 177.300 0.115 0.000 1.226 140 P CA 0.238 63.375 63.100 0.062 0.000 0.765 140 P CB 0.814 32.530 31.700 0.027 0.000 0.835 141 S N 3.502 119.260 115.700 0.096 0.000 2.536 141 S HA 0.575 5.053 4.470 0.013 0.000 0.298 141 S C -1.624 172.984 174.600 0.014 0.000 1.083 141 S CA -1.731 56.509 58.200 0.066 0.000 0.995 141 S CB 0.896 64.101 63.200 0.007 0.000 1.058 141 S HN 0.254 nan 8.310 nan 0.000 0.488 142 P HA 0.092 nan 4.420 nan 0.000 0.236 142 P C 0.471 177.755 177.300 -0.027 0.000 1.177 142 P CA 0.409 63.503 63.100 -0.009 0.000 0.773 142 P CB -0.286 31.410 31.700 -0.007 0.000 0.878 143 V N -3.081 116.807 119.914 -0.044 0.000 2.850 143 V HA 0.437 4.565 4.120 0.013 0.000 0.315 143 V C 1.541 177.588 176.094 -0.079 0.000 1.064 143 V CA -0.923 61.340 62.300 -0.061 0.000 0.979 143 V CB 1.881 33.661 31.823 -0.071 0.000 1.039 143 V HN -0.279 nan 8.190 nan 0.000 0.452 144 R N 0.144 120.602 120.500 -0.070 0.000 2.090 144 R HA 0.127 4.474 4.340 0.013 0.000 0.228 144 R C 0.462 176.705 176.300 -0.095 0.000 1.110 144 R CA 1.548 57.607 56.100 -0.067 0.000 0.973 144 R CB 0.092 30.363 30.300 -0.048 0.000 0.869 144 R HN 0.850 nan 8.270 nan 0.000 0.440 145 E N 0.094 120.226 120.200 -0.115 0.000 3.898 145 E HA 0.117 4.475 4.350 0.013 0.000 0.219 145 E C -2.086 174.390 176.600 -0.207 0.000 1.207 145 E CA -1.287 55.031 56.400 -0.137 0.000 1.240 145 E CB 1.409 31.058 29.700 -0.084 0.000 1.239 145 E HN 0.135 nan 8.360 nan 0.000 0.422 146 P HA -0.212 nan 4.420 nan 0.000 0.223 146 P C 1.241 178.250 177.300 -0.484 0.000 1.151 146 P CA 1.077 63.874 63.100 -0.505 0.000 0.787 146 P CB 0.341 31.496 31.700 -0.908 0.000 0.788 147 E N 1.656 121.599 120.200 -0.427 0.000 2.333 147 E HA -0.172 4.186 4.350 0.013 0.000 0.198 147 E C 1.309 177.891 176.600 -0.030 0.000 1.007 147 E CA 1.038 57.378 56.400 -0.100 0.000 0.845 147 E CB -0.644 29.056 29.700 0.000 0.000 0.766 147 E HN 0.286 nan 8.360 nan 0.000 0.507 148 K N 0.508 120.870 120.400 -0.063 0.000 2.459 148 K HA 0.071 4.399 4.320 0.013 0.000 0.193 148 K C 0.070 176.670 176.600 0.001 0.000 1.030 148 K CA 0.420 56.693 56.287 -0.023 0.000 1.026 148 K CB 0.239 32.721 32.500 -0.029 0.000 0.809 148 K HN -0.020 nan 8.250 nan 0.000 0.504 149 T N 1.908 116.461 114.554 -0.001 0.000 2.738 149 T HA 0.142 4.499 4.350 0.013 0.000 0.298 149 T C -0.552 174.184 174.700 0.060 0.000 0.962 149 T CA -0.465 61.654 62.100 0.031 0.000 0.972 149 T CB 0.334 69.212 68.868 0.018 0.000 0.928 149 T HN 0.057 nan 8.240 nan 0.000 0.474 150 N N 4.620 123.360 118.700 0.066 0.000 2.581 150 N HA 0.382 5.129 4.740 0.013 0.000 0.279 150 N C -1.220 174.344 175.510 0.089 0.000 1.124 150 N CA -0.262 52.830 53.050 0.070 0.000 0.833 150 N CB 0.998 39.517 38.487 0.052 0.000 1.338 150 N HN 0.542 nan 8.380 nan 0.000 0.533 151 M N 1.282 120.939 119.600 0.095 0.000 2.631 151 M HA 0.532 5.020 4.480 0.013 0.000 0.288 151 M C -0.929 175.424 176.300 0.088 0.000 1.260 151 M CA -1.070 54.298 55.300 0.112 0.000 0.842 151 M CB 2.679 35.358 32.600 0.132 0.000 1.743 151 M HN -0.073 nan 8.290 nan 0.000 0.461 152 V N 3.019 122.983 119.914 0.082 0.000 2.524 152 V HA 0.420 4.548 4.120 0.013 0.000 0.297 152 V C -0.816 175.282 176.094 0.006 0.000 1.035 152 V CA -0.736 61.559 62.300 -0.008 0.000 0.867 152 V CB 1.849 33.624 31.823 -0.080 0.000 1.004 152 V HN 0.580 nan 8.190 nan 0.000 0.426 153 I N 4.731 125.260 120.570 -0.069 0.000 2.325 153 I HA 0.402 4.580 4.170 0.013 0.000 0.291 153 I C -0.416 175.596 176.117 -0.175 0.000 1.019 153 I CA -0.408 60.868 61.300 -0.039 0.000 1.302 153 I CB 0.701 38.679 38.000 -0.037 0.000 1.401 153 I HN 0.396 nan 8.210 nan 0.000 0.485 154 F N 5.944 125.826 119.950 -0.113 0.000 2.313 154 F HA 0.396 4.929 4.527 0.010 0.000 0.369 154 F C 0.908 176.665 175.800 -0.072 0.000 1.109 154 F CA -0.485 57.454 58.000 -0.102 0.000 1.132 154 F CB 0.626 39.578 39.000 -0.079 0.000 1.291 154 F HN 0.384 nan 8.300 nan 0.000 0.496 155 R N 3.418 123.902 120.500 -0.026 0.000 2.294 155 R HA 0.206 4.554 4.340 0.013 0.000 0.319 155 R C -0.091 176.183 176.300 -0.043 0.000 0.984 155 R CA -0.627 55.433 56.100 -0.066 0.000 0.861 155 R CB 0.881 31.098 30.300 -0.139 0.000 1.104 155 R HN 0.455 nan 8.270 nan 0.000 0.451 156 E N 3.087 123.276 120.200 -0.019 0.000 2.415 156 E HA -0.080 4.278 4.350 0.013 0.000 0.263 156 E C -0.581 175.977 176.600 -0.069 0.000 0.995 156 E CA 0.357 56.773 56.400 0.028 0.000 0.915 156 E CB 0.894 30.632 29.700 0.063 0.000 0.951 156 E HN 0.621 nan 8.360 nan 0.000 0.449 157 N N 1.077 119.766 118.700 -0.019 0.000 2.171 157 N HA -0.007 4.740 4.740 0.013 0.000 0.212 157 N C 0.606 176.099 175.510 -0.029 0.000 1.184 157 N CA 0.539 53.541 53.050 -0.080 0.000 0.888 157 N CB 0.509 38.951 38.487 -0.075 0.000 1.038 157 N HN 0.359 nan 8.380 nan 0.000 0.517 158 S N -1.627 114.087 115.700 0.024 0.000 2.559 158 S HA 0.208 4.686 4.470 0.013 0.000 0.226 158 S C 0.618 175.239 174.600 0.034 0.000 1.030 158 S CA -0.312 57.913 58.200 0.041 0.000 0.956 158 S CB 0.552 63.794 63.200 0.070 0.000 0.900 158 S HN 0.376 nan 8.310 nan 0.000 0.510 159 E N 0.081 120.298 120.200 0.028 0.000 2.780 159 E HA 0.536 4.894 4.350 0.013 0.000 0.152 159 E C -1.020 175.605 176.600 0.041 0.000 0.820 159 E CA -0.712 55.710 56.400 0.036 0.000 0.902 159 E CB -0.250 29.472 29.700 0.037 0.000 2.035 159 E HN -0.019 nan 8.360 nan 0.000 0.384 160 D N -0.959 119.462 120.400 0.036 0.000 4.658 160 D HA -0.227 4.421 4.640 0.013 0.000 0.304 160 D C 0.358 176.698 176.300 0.066 0.000 2.363 160 D CA 0.993 55.016 54.000 0.038 0.000 1.179 160 D CB -0.521 40.284 40.800 0.009 0.000 1.091 160 D HN 0.537 nan 8.370 nan 0.000 1.274 161 I N 0.829 121.437 120.570 0.063 0.000 2.800 161 I HA -0.163 4.014 4.170 0.013 0.000 0.266 161 I C 1.712 177.828 176.117 -0.000 0.000 1.249 161 I CA 1.193 62.504 61.300 0.017 0.000 1.458 161 I CB -0.323 37.666 38.000 -0.019 0.000 1.093 161 I HN 0.396 nan 8.210 nan 0.000 0.466 162 Y N -0.188 120.071 120.300 -0.067 0.000 2.616 162 Y HA -0.078 4.473 4.550 0.001 0.000 0.296 162 Y C 2.359 178.223 175.900 -0.060 0.000 1.154 162 Y CA 0.570 58.632 58.100 -0.062 0.000 1.325 162 Y CB -0.354 38.072 38.460 -0.056 0.000 1.007 162 Y HN 0.257 nan 8.280 nan 0.000 0.542 163 A N 0.077 122.934 122.820 0.062 0.000 2.070 163 A HA 0.047 4.374 4.320 0.013 0.000 0.220 163 A C 2.089 179.643 177.584 -0.050 0.000 1.159 163 A CA 1.223 53.266 52.037 0.010 0.000 0.656 163 A CB -1.163 17.837 19.000 -0.001 0.000 0.800 163 A HN 0.625 nan 8.150 nan 0.000 0.453 164 G N -1.162 107.578 108.800 -0.100 0.000 2.212 164 G HA2 -0.210 3.758 3.960 0.013 0.000 0.255 164 G HA3 -0.210 3.758 3.960 0.013 0.000 0.255 164 G C -0.073 174.689 174.900 -0.229 0.000 1.062 164 G CA 0.232 45.236 45.100 -0.159 0.000 0.815 164 G HN 0.596 nan 8.290 nan 0.000 0.497 165 I N 1.178 121.591 120.570 -0.260 0.000 2.307 165 I HA 0.536 4.713 4.170 0.013 0.000 0.287 165 I C 0.264 175.986 176.117 -0.658 0.000 1.054 165 I CA -0.339 60.705 61.300 -0.426 0.000 1.218 165 I CB 0.712 38.561 38.000 -0.252 0.000 1.398 165 I HN 0.489 nan 8.210 nan 0.000 0.475 166 E N 5.551 125.130 120.200 -1.036 0.000 2.388 166 E HA 0.485 4.842 4.350 0.013 0.000 0.281 166 E C -2.063 173.920 176.600 -1.029 0.000 1.046 166 E CA -1.053 54.822 56.400 -0.874 0.000 0.825 166 E CB 1.678 31.155 29.700 -0.371 0.000 1.243 166 E HN 0.288 nan 8.360 nan 0.000 0.438 167 W N 0.562 121.861 121.300 -0.000 0.000 3.032 167 W HA 0.662 5.331 4.660 0.014 0.000 0.335 167 W C -0.387 176.134 176.519 0.003 0.000 1.154 167 W CA -1.215 56.130 57.345 0.001 0.000 1.204 167 W CB 2.105 31.568 29.460 0.005 0.000 1.416 167 W HN 0.749 nan 8.180 nan 0.000 0.521 168 A N 1.665 124.606 122.820 0.203 0.000 2.407 168 A HA 0.583 4.911 4.320 0.013 0.000 0.248 168 A C 0.405 178.058 177.584 0.115 0.000 1.082 168 A CA -0.131 51.974 52.037 0.114 0.000 0.785 168 A CB 0.161 19.206 19.000 0.075 0.000 1.020 168 A HN 0.762 nan 8.150 nan 0.000 0.489 169 A N 1.504 124.372 122.820 0.081 0.000 2.565 169 A HA 0.370 4.697 4.320 0.013 0.000 0.237 169 A C 0.878 178.495 177.584 0.055 0.000 1.053 169 A CA 0.902 52.980 52.037 0.068 0.000 0.755 169 A CB -0.561 18.468 19.000 0.047 0.000 0.980 169 A HN 1.227 nan 8.150 nan 0.000 0.506 170 E N -0.300 119.931 120.200 0.051 0.000 3.799 170 E HA -0.231 4.126 4.350 0.013 0.000 0.320 170 E C 0.462 177.082 176.600 0.033 0.000 0.760 170 E CA 0.888 57.310 56.400 0.036 0.000 1.153 170 E CB -2.273 27.443 29.700 0.026 0.000 1.589 170 E HN 1.118 nan 8.360 nan 0.000 0.448 171 S N 0.317 116.045 115.700 0.047 0.000 2.585 171 S HA 0.156 4.633 4.470 0.013 0.000 0.273 171 S C 1.159 175.768 174.600 0.015 0.000 1.339 171 S CA -0.562 57.664 58.200 0.044 0.000 1.028 171 S CB 1.522 64.772 63.200 0.082 0.000 0.906 171 S HN 0.053 nan 8.310 nan 0.000 0.528 172 E N 1.688 121.888 120.200 0.001 0.000 2.118 172 E HA -0.170 4.188 4.350 0.013 0.000 0.195 172 E C 2.015 178.567 176.600 -0.080 0.000 0.992 172 E CA 1.475 57.858 56.400 -0.028 0.000 0.804 172 E CB -0.442 29.244 29.700 -0.023 0.000 0.741 172 E HN 0.782 nan 8.360 nan 0.000 0.458 173 Q N 0.432 120.171 119.800 -0.102 0.000 2.046 173 Q HA -0.029 4.319 4.340 0.013 0.000 0.200 173 Q C 2.114 177.888 176.000 -0.377 0.000 0.975 173 Q CA 1.757 57.385 55.803 -0.292 0.000 0.836 173 Q CB -0.478 28.087 28.738 -0.288 0.000 0.896 173 Q HN 0.304 nan 8.270 nan 0.000 0.428 174 A N 0.870 123.612 122.820 -0.130 0.000 1.898 174 A HA -0.212 4.116 4.320 0.013 0.000 0.216 174 A C 1.883 179.437 177.584 -0.051 0.000 1.181 174 A CA 1.522 53.539 52.037 -0.032 0.000 0.620 174 A CB -0.355 18.713 19.000 0.113 0.000 0.819 174 A HN 0.229 nan 8.150 nan 0.000 0.442 175 K N -0.338 120.037 120.400 -0.042 0.000 2.063 175 K HA -0.185 4.143 4.320 0.013 0.000 0.208 175 K C 2.204 178.775 176.600 -0.047 0.000 1.048 175 K CA 1.721 57.992 56.287 -0.027 0.000 0.928 175 K CB -0.137 32.353 32.500 -0.017 0.000 0.713 175 K HN 0.537 nan 8.250 nan 0.000 0.442 176 K N 0.998 121.337 120.400 -0.101 0.000 2.057 176 K HA -0.107 4.221 4.320 0.013 0.000 0.206 176 K C 2.063 178.609 176.600 -0.091 0.000 1.050 176 K CA 0.995 57.219 56.287 -0.105 0.000 0.935 176 K CB -0.078 32.325 32.500 -0.162 0.000 0.715 176 K HN -0.005 nan 8.250 nan 0.000 0.439 177 V N 1.302 121.105 119.914 -0.185 0.000 2.358 177 V HA -0.188 3.939 4.120 0.013 0.000 0.246 177 V C 2.025 178.154 176.094 0.059 0.000 1.047 177 V CA 1.567 63.798 62.300 -0.114 0.000 1.035 177 V CB -0.195 31.442 31.823 -0.310 0.000 0.658 177 V HN 0.340 nan 8.190 nan 0.000 0.452 178 I N -0.117 120.470 120.570 0.028 0.000 2.226 178 I HA -0.237 3.941 4.170 0.013 0.000 0.245 178 I C 2.615 178.757 176.117 0.043 0.000 1.100 178 I CA 1.965 63.295 61.300 0.050 0.000 1.374 178 I CB -0.549 37.477 38.000 0.043 0.000 1.057 178 I HN 0.280 nan 8.210 nan 0.000 0.413 179 K N 0.901 121.324 120.400 0.037 0.000 2.032 179 K HA -0.256 4.071 4.320 0.013 0.000 0.209 179 K C 2.301 178.934 176.600 0.055 0.000 1.048 179 K CA 1.918 58.226 56.287 0.034 0.000 0.927 179 K CB -0.302 32.215 32.500 0.028 0.000 0.712 179 K HN 0.177 nan 8.250 nan 0.000 0.441 180 F N 1.901 121.823 119.950 -0.046 0.000 2.095 180 F HA -0.210 4.319 4.527 0.004 0.000 0.298 180 F C 1.886 177.674 175.800 -0.020 0.000 1.104 180 F CA 1.445 59.422 58.000 -0.038 0.000 1.232 180 F CB -0.348 38.619 39.000 -0.054 0.000 0.987 180 F HN -0.030 nan 8.300 nan 0.000 0.475 181 L N -0.104 121.084 121.223 -0.059 0.000 2.046 181 L HA -0.253 4.094 4.340 0.013 0.000 0.208 181 L C 2.593 179.363 176.870 -0.166 0.000 1.077 181 L CA 1.695 56.448 54.840 -0.146 0.000 0.747 181 L CB -0.909 41.169 42.059 0.032 0.000 0.896 181 L HN 0.244 nan 8.230 nan 0.000 0.432 182 Q N -0.350 119.395 119.800 -0.093 0.000 2.046 182 Q HA -0.201 4.146 4.340 0.013 0.000 0.200 182 Q C 2.104 178.042 176.000 -0.103 0.000 0.975 182 Q CA 1.645 57.403 55.803 -0.075 0.000 0.836 182 Q CB 0.039 28.756 28.738 -0.036 0.000 0.896 182 Q HN 0.552 nan 8.270 nan 0.000 0.428 183 E N -0.367 119.761 120.200 -0.121 0.000 2.166 183 E HA -0.067 4.290 4.350 0.013 0.000 0.192 183 E C 1.843 178.348 176.600 -0.159 0.000 0.967 183 E CA 0.430 56.766 56.400 -0.106 0.000 0.840 183 E CB 0.337 30.001 29.700 -0.061 0.000 0.795 183 E HN 0.213 nan 8.360 nan 0.000 0.470 184 E N 0.059 120.080 120.200 -0.297 0.000 2.166 184 E HA 0.039 4.397 4.350 0.013 0.000 0.192 184 E C 1.762 178.136 176.600 -0.376 0.000 0.967 184 E CA 0.685 56.866 56.400 -0.366 0.000 0.840 184 E CB 0.239 29.587 29.700 -0.587 0.000 0.795 184 E HN 0.196 nan 8.360 nan 0.000 0.470 185 M N -0.846 118.477 119.600 -0.461 0.000 2.441 185 M HA 0.224 4.712 4.480 0.013 0.000 0.244 185 M C 1.015 177.219 176.300 -0.160 0.000 1.122 185 M CA 0.487 55.611 55.300 -0.294 0.000 1.041 185 M CB -0.080 32.339 32.600 -0.302 0.000 1.438 185 M HN 0.189 nan 8.290 nan 0.000 0.484 186 G N 1.307 110.017 108.800 -0.149 0.000 2.160 186 G HA2 -0.196 3.772 3.960 0.013 0.000 0.251 186 G HA3 -0.196 3.772 3.960 0.013 0.000 0.251 186 G C 0.115 174.977 174.900 -0.063 0.000 1.008 186 G CA 0.126 45.173 45.100 -0.089 0.000 0.724 186 G HN 0.344 nan 8.290 nan 0.000 0.514 187 V N -0.081 119.791 119.914 -0.069 0.000 2.485 187 V HA 0.235 4.363 4.120 0.013 0.000 0.287 187 V C 1.347 177.423 176.094 -0.030 0.000 1.022 187 V CA 1.263 63.541 62.300 -0.037 0.000 1.067 187 V CB 1.286 33.094 31.823 -0.025 0.000 0.967 187 V HN 0.461 nan 8.190 nan 0.000 0.479 188 K N 2.683 123.069 120.400 -0.023 0.000 2.373 188 K HA 0.207 4.534 4.320 0.013 0.000 0.200 188 K C 1.303 177.885 176.600 -0.029 0.000 1.054 188 K CA -0.090 56.181 56.287 -0.026 0.000 1.065 188 K CB 0.464 32.948 32.500 -0.026 0.000 0.886 188 K HN 0.478 nan 8.250 nan 0.000 0.546 189 K N 0.871 121.259 120.400 -0.020 0.000 2.487 189 K HA 0.160 4.488 4.320 0.013 0.000 0.192 189 K C 0.061 176.644 176.600 -0.029 0.000 1.027 189 K CA 0.254 56.527 56.287 -0.023 0.000 1.054 189 K CB 0.220 32.717 32.500 -0.005 0.000 0.824 189 K HN 0.063 nan 8.250 nan 0.000 0.510 190 I N 2.062 122.619 120.570 -0.022 0.000 2.406 190 I HA 0.027 4.205 4.170 0.013 0.000 0.293 190 I C 1.473 177.548 176.117 -0.071 0.000 1.101 190 I CA -0.311 60.980 61.300 -0.015 0.000 1.334 190 I CB 0.798 38.809 38.000 0.019 0.000 1.421 190 I HN -0.005 nan 8.210 nan 0.000 0.513 191 R N 5.871 126.292 120.500 -0.131 0.000 2.075 191 R HA -0.037 4.311 4.340 0.013 0.000 0.232 191 R C 0.010 175.977 176.300 -0.555 0.000 1.126 191 R CA 1.844 57.717 56.100 -0.378 0.000 0.963 191 R CB 0.021 30.042 30.300 -0.465 0.000 0.858 191 R HN 0.465 nan 8.270 nan 0.000 0.435 192 F N 0.741 120.702 119.950 0.018 0.000 2.622 192 F HA 0.388 4.920 4.527 0.007 0.000 0.338 192 F C -1.715 174.097 175.800 0.020 0.000 1.334 192 F CA -2.546 55.464 58.000 0.017 0.000 1.179 192 F CB 1.967 40.977 39.000 0.017 0.000 1.471 192 F HN 0.020 nan 8.300 nan 0.000 0.576 193 P HA -0.179 nan 4.420 nan 0.000 0.220 193 P C 1.051 178.410 177.300 0.098 0.000 1.148 193 P CA 1.367 64.526 63.100 0.098 0.000 0.803 193 P CB 0.384 32.117 31.700 0.056 0.000 0.782 194 Q N -0.210 119.657 119.800 0.112 0.000 2.224 194 Q HA -0.059 4.288 4.340 0.013 0.000 0.203 194 Q C 1.252 177.292 176.000 0.067 0.000 0.970 194 Q CA 1.911 57.762 55.803 0.080 0.000 0.865 194 Q CB -0.357 28.427 28.738 0.077 0.000 0.922 194 Q HN 0.382 nan 8.270 nan 0.000 0.445 195 T N -3.828 110.776 114.554 0.082 0.000 3.288 195 T HA 0.284 4.642 4.350 0.013 0.000 0.293 195 T C 0.073 174.813 174.700 0.067 0.000 1.008 195 T CA -0.473 61.657 62.100 0.049 0.000 0.929 195 T CB 0.671 69.537 68.868 -0.004 0.000 1.152 195 T HN -0.185 nan 8.240 nan 0.000 0.517 196 S N 1.689 117.447 115.700 0.096 0.000 2.489 196 S HA 0.636 5.114 4.470 0.013 0.000 0.277 196 S C 0.880 175.539 174.600 0.099 0.000 1.230 196 S CA -0.650 57.612 58.200 0.104 0.000 1.053 196 S CB 0.920 64.191 63.200 0.120 0.000 0.955 196 S HN 0.708 nan 8.310 nan 0.000 0.488 197 G N 2.369 111.225 108.800 0.093 0.000 2.503 197 G HA2 0.541 4.509 3.960 0.013 0.000 0.257 197 G HA3 0.541 4.509 3.960 0.013 0.000 0.257 197 G C -0.645 174.332 174.900 0.129 0.000 1.214 197 G CA -0.367 44.798 45.100 0.108 0.000 0.839 197 G HN 0.577 nan 8.290 nan 0.000 0.559 198 I N 1.036 121.717 120.570 0.185 0.000 2.466 198 I HA 0.468 4.645 4.170 0.013 0.000 0.289 198 I C 0.543 176.756 176.117 0.160 0.000 1.026 198 I CA -0.494 60.935 61.300 0.214 0.000 1.078 198 I CB 1.245 39.441 38.000 0.325 0.000 1.249 198 I HN 0.591 nan 8.210 nan 0.000 0.429 199 G N 6.401 115.248 108.800 0.079 0.000 2.448 199 G HA2 0.720 4.688 3.960 0.013 0.000 0.324 199 G HA3 0.720 4.688 3.960 0.013 0.000 0.324 199 G C -0.848 174.070 174.900 0.030 0.000 1.203 199 G CA -0.374 44.715 45.100 -0.017 0.000 0.954 199 G HN 0.306 nan 8.290 nan 0.000 0.480 200 I N 0.814 121.372 120.570 -0.021 0.000 2.377 200 I HA 0.399 4.576 4.170 0.013 0.000 0.293 200 I C -0.025 176.100 176.117 0.014 0.000 0.987 200 I CA -0.910 60.413 61.300 0.037 0.000 1.185 200 I CB 1.787 39.822 38.000 0.059 0.000 1.341 200 I HN 0.424 nan 8.210 nan 0.000 0.455 201 K N 8.180 128.605 120.400 0.041 0.000 2.473 201 K HA 0.474 4.802 4.320 0.013 0.000 0.246 201 K C -2.617 174.014 176.600 0.053 0.000 1.011 201 K CA -1.296 55.013 56.287 0.036 0.000 0.984 201 K CB 1.203 33.724 32.500 0.034 0.000 1.250 201 K HN 0.292 nan 8.250 nan 0.000 0.454 202 P HA 0.250 nan 4.420 nan 0.000 0.296 202 P C -1.103 176.230 177.300 0.055 0.000 1.306 202 P CA -0.603 62.529 63.100 0.054 0.000 0.818 202 P CB 1.645 33.371 31.700 0.044 0.000 0.969 203 V N 2.496 122.451 119.914 0.069 0.000 2.569 203 V HA 0.456 4.583 4.120 0.013 0.000 0.301 203 V C 0.101 176.247 176.094 0.086 0.000 1.044 203 V CA -0.455 61.894 62.300 0.083 0.000 0.874 203 V CB 1.844 33.726 31.823 0.098 0.000 1.002 203 V HN 0.762 nan 8.190 nan 0.000 0.424 204 S N 3.656 119.402 115.700 0.076 0.000 2.607 204 S HA 0.566 5.043 4.470 0.013 0.000 0.303 204 S C 0.586 175.209 174.600 0.038 0.000 1.086 204 S CA -0.879 57.351 58.200 0.049 0.000 0.995 204 S CB 2.252 65.467 63.200 0.026 0.000 1.084 204 S HN 0.593 nan 8.310 nan 0.000 0.507 205 K N 0.978 121.386 120.400 0.014 0.000 2.057 205 K HA -0.114 4.214 4.320 0.013 0.000 0.207 205 K C 1.899 178.479 176.600 -0.033 0.000 1.049 205 K CA 1.773 58.052 56.287 -0.012 0.000 0.931 205 K CB -0.243 32.248 32.500 -0.015 0.000 0.714 205 K HN 0.715 nan 8.250 nan 0.000 0.440 206 E N -0.005 120.176 120.200 -0.032 0.000 2.077 206 E HA -0.152 4.205 4.350 0.013 0.000 0.193 206 E C 2.196 178.750 176.600 -0.077 0.000 0.989 206 E CA 1.150 57.516 56.400 -0.057 0.000 0.800 206 E CB -0.171 29.498 29.700 -0.052 0.000 0.746 206 E HN 0.460 nan 8.360 nan 0.000 0.452 207 G N 0.368 109.143 108.800 -0.041 0.000 2.402 207 G HA2 -0.242 3.726 3.960 0.013 0.000 0.216 207 G HA3 -0.242 3.726 3.960 0.013 0.000 0.216 207 G C 1.632 176.541 174.900 0.016 0.000 1.162 207 G CA 1.232 46.316 45.100 -0.027 0.000 0.777 207 G HN 0.176 nan 8.290 nan 0.000 0.539 208 T N 1.013 115.589 114.554 0.036 0.000 2.652 208 T HA -0.110 4.248 4.350 0.013 0.000 0.267 208 T C 2.198 176.824 174.700 -0.123 0.000 1.039 208 T CA 1.688 63.770 62.100 -0.029 0.000 1.153 208 T CB -0.219 68.560 68.868 -0.148 0.000 0.863 208 T HN 0.465 nan 8.240 nan 0.000 0.428 209 E N 0.803 120.937 120.200 -0.110 0.000 2.077 209 E HA -0.164 4.194 4.350 0.013 0.000 0.193 209 E C 2.492 179.050 176.600 -0.070 0.000 0.989 209 E CA 1.020 57.359 56.400 -0.102 0.000 0.800 209 E CB -0.148 29.503 29.700 -0.083 0.000 0.746 209 E HN 0.562 nan 8.360 nan 0.000 0.452 210 R N 0.954 121.393 120.500 -0.102 0.000 2.115 210 R HA -0.067 4.280 4.340 0.013 0.000 0.230 210 R C 2.364 178.727 176.300 0.105 0.000 1.111 210 R CA 0.897 56.925 56.100 -0.120 0.000 0.976 210 R CB -0.471 29.538 30.300 -0.486 0.000 0.870 210 R HN 0.148 nan 8.270 nan 0.000 0.445 211 L N 1.492 122.795 121.223 0.133 0.000 2.023 211 L HA -0.053 4.295 4.340 0.013 0.000 0.205 211 L C 2.203 179.134 176.870 0.102 0.000 1.073 211 L CA 1.505 56.503 54.840 0.264 0.000 0.745 211 L CB -0.500 41.729 42.059 0.284 0.000 0.900 211 L HN 0.161 nan 8.230 nan 0.000 0.435 212 V N 0.687 120.591 119.914 -0.018 0.000 2.407 212 V HA -0.268 3.860 4.120 0.013 0.000 0.248 212 V C 2.829 178.859 176.094 -0.107 0.000 1.055 212 V CA 1.938 64.163 62.300 -0.125 0.000 1.049 212 V CB -0.834 30.843 31.823 -0.243 0.000 0.662 212 V HN 0.505 nan 8.190 nan 0.000 0.455 213 R N 0.201 120.699 120.500 -0.004 0.000 2.096 213 R HA -0.205 4.143 4.340 0.013 0.000 0.240 213 R C 2.458 178.779 176.300 0.034 0.000 1.139 213 R CA 1.630 57.791 56.100 0.101 0.000 0.952 213 R CB -0.173 30.203 30.300 0.126 0.000 0.854 213 R HN 0.320 nan 8.270 nan 0.000 0.436 214 K N 0.119 120.527 120.400 0.014 0.000 2.057 214 K HA -0.103 4.224 4.320 0.013 0.000 0.207 214 K C 2.002 178.319 176.600 -0.472 0.000 1.049 214 K CA 1.412 57.678 56.287 -0.034 0.000 0.931 214 K CB -0.383 32.211 32.500 0.157 0.000 0.714 214 K HN 0.305 nan 8.250 nan 0.000 0.440 215 A N 1.366 123.696 122.820 -0.817 0.000 1.877 215 A HA -0.124 4.204 4.320 0.013 0.000 0.216 215 A C 2.286 179.536 177.584 -0.556 0.000 1.186 215 A CA 1.300 52.581 52.037 -1.261 0.000 0.620 215 A CB -0.548 17.985 19.000 -0.779 0.000 0.822 215 A HN 0.205 nan 8.150 nan 0.000 0.443 216 I N -1.037 119.296 120.570 -0.397 0.000 2.252 216 I HA -0.242 3.936 4.170 0.013 0.000 0.245 216 I C 2.730 178.660 176.117 -0.312 0.000 1.102 216 I CA 1.630 62.684 61.300 -0.411 0.000 1.385 216 I CB -0.312 37.213 38.000 -0.792 0.000 1.064 216 I HN 0.341 nan 8.210 nan 0.000 0.414 217 Q N 0.491 120.181 119.800 -0.183 0.000 2.124 217 Q HA -0.263 4.084 4.340 0.013 0.000 0.202 217 Q C 2.063 178.095 176.000 0.053 0.000 0.977 217 Q CA 1.832 57.652 55.803 0.030 0.000 0.850 217 Q CB -0.572 28.256 28.738 0.150 0.000 0.901 217 Q HN 0.564 nan 8.270 nan 0.000 0.429 218 Y N -0.180 120.065 120.300 -0.091 0.000 2.181 218 Y HA -0.167 4.392 4.550 0.015 0.000 0.288 218 Y C 1.984 177.890 175.900 0.009 0.000 1.146 218 Y CA 1.728 59.834 58.100 0.011 0.000 1.164 218 Y CB -0.580 37.932 38.460 0.088 0.000 0.982 218 Y HN 0.176 nan 8.280 nan 0.000 0.515 219 A N 0.237 123.148 122.820 0.153 0.000 1.933 219 A HA -0.176 4.152 4.320 0.013 0.000 0.218 219 A C 2.286 179.870 177.584 -0.001 0.000 1.175 219 A CA 1.980 54.064 52.037 0.078 0.000 0.628 219 A CB -1.074 17.933 19.000 0.010 0.000 0.814 219 A HN 0.573 nan 8.150 nan 0.000 0.444 220 I N -0.174 120.403 120.570 0.012 0.000 2.163 220 I HA -0.219 3.958 4.170 0.013 0.000 0.240 220 I C 1.794 177.908 176.117 -0.004 0.000 1.081 220 I CA 1.554 62.878 61.300 0.039 0.000 1.353 220 I CB -0.459 37.618 38.000 0.128 0.000 1.054 220 I HN 0.218 nan 8.210 nan 0.000 0.407 221 D N 0.660 121.038 120.400 -0.038 0.000 2.218 221 D HA -0.124 4.524 4.640 0.013 0.000 0.204 221 D C 1.351 177.572 176.300 -0.133 0.000 0.976 221 D CA 1.101 55.057 54.000 -0.073 0.000 0.853 221 D CB -0.308 40.440 40.800 -0.086 0.000 0.939 221 D HN 0.373 nan 8.370 nan 0.000 0.481 222 N N 0.610 119.186 118.700 -0.206 0.000 2.204 222 N HA -0.040 4.708 4.740 0.013 0.000 0.219 222 N C -0.492 174.968 175.510 -0.083 0.000 1.151 222 N CA 0.017 52.949 53.050 -0.197 0.000 0.867 222 N CB 1.047 39.294 38.487 -0.400 0.000 1.043 222 N HN -0.063 nan 8.380 nan 0.000 0.516 223 D N 1.518 121.883 120.400 -0.057 0.000 2.689 223 D HA -0.155 4.492 4.640 0.013 0.000 0.237 223 D C -0.404 175.882 176.300 -0.023 0.000 1.148 223 D CA 0.685 54.664 54.000 -0.036 0.000 0.656 223 D CB -0.396 40.387 40.800 -0.027 0.000 1.050 223 D HN 0.147 nan 8.370 nan 0.000 0.426 224 R N 0.225 120.719 120.500 -0.010 0.000 2.543 224 R HA 0.368 4.716 4.340 0.013 0.000 0.268 224 R C 1.706 177.986 176.300 -0.033 0.000 1.067 224 R CA -0.468 55.642 56.100 0.016 0.000 1.142 224 R CB 0.331 30.687 30.300 0.093 0.000 1.110 224 R HN 0.182 nan 8.270 nan 0.000 0.549 225 K N 0.298 120.680 120.400 -0.030 0.000 2.211 225 K HA 0.034 4.362 4.320 0.013 0.000 0.201 225 K C 0.400 176.942 176.600 -0.098 0.000 1.052 225 K CA 0.757 57.004 56.287 -0.067 0.000 0.973 225 K CB 0.326 32.796 32.500 -0.050 0.000 0.766 225 K HN 0.702 nan 8.250 nan 0.000 0.466 226 S N -0.751 114.905 115.700 -0.073 0.000 2.565 226 S HA 0.432 4.909 4.470 0.013 0.000 0.269 226 S C -1.047 173.519 174.600 -0.056 0.000 1.153 226 S CA -1.081 57.063 58.200 -0.093 0.000 0.835 226 S CB 2.034 65.164 63.200 -0.118 0.000 1.122 226 S HN -0.169 nan 8.310 nan 0.000 0.462 227 V N 1.817 121.684 119.914 -0.078 0.000 2.444 227 V HA 0.601 4.729 4.120 0.013 0.000 0.294 227 V C -0.443 175.589 176.094 -0.102 0.000 1.022 227 V CA -0.371 61.885 62.300 -0.073 0.000 0.850 227 V CB 1.660 33.422 31.823 -0.101 0.000 0.992 227 V HN 1.026 nan 8.190 nan 0.000 0.426 228 T N 6.505 121.020 114.554 -0.066 0.000 2.756 228 T HA 0.552 4.910 4.350 0.013 0.000 0.290 228 T C -0.140 174.483 174.700 -0.127 0.000 0.985 228 T CA -0.306 61.738 62.100 -0.094 0.000 0.955 228 T CB 0.715 69.607 68.868 0.040 0.000 0.930 228 T HN 0.365 nan 8.240 nan 0.000 0.451 229 L N 3.893 125.034 121.223 -0.137 0.000 2.315 229 L HA 0.414 4.761 4.340 0.013 0.000 0.283 229 L C -0.203 176.694 176.870 0.045 0.000 1.089 229 L CA -0.678 54.150 54.840 -0.021 0.000 0.833 229 L CB 0.451 42.421 42.059 -0.149 0.000 1.170 229 L HN 0.319 nan 8.230 nan 0.000 0.442 230 V N 3.482 123.366 119.914 -0.050 0.000 2.398 230 V HA 0.489 4.617 4.120 0.013 0.000 0.286 230 V C -0.432 175.597 176.094 -0.109 0.000 1.026 230 V CA -0.548 61.608 62.300 -0.240 0.000 0.868 230 V CB 1.142 32.569 31.823 -0.660 0.000 0.982 230 V HN 0.939 nan 8.190 nan 0.000 0.443 231 H N 2.378 121.373 119.070 -0.124 0.000 3.014 231 H HA 0.712 5.273 4.556 0.007 0.000 0.337 231 H C -0.798 174.505 175.328 -0.043 0.000 1.320 231 H CA -1.205 54.788 56.048 -0.092 0.000 1.128 231 H CB 1.671 31.447 29.762 0.024 0.000 1.862 231 H HN 0.291 nan 8.280 nan 0.000 0.536 232 K N 1.176 121.578 120.400 0.003 0.000 3.174 232 K HA 0.358 4.686 4.320 0.013 0.000 0.207 232 K C 0.826 177.492 176.600 0.110 0.000 1.190 232 K CA 0.121 56.402 56.287 -0.009 0.000 1.054 232 K CB -0.158 32.324 32.500 -0.030 0.000 1.154 232 K HN 0.876 nan 8.250 nan 0.000 0.495 233 G N 0.737 109.747 108.800 0.350 0.000 2.744 233 G HA2 -0.169 3.799 3.960 0.013 0.000 0.211 233 G HA3 -0.169 3.799 3.960 0.013 0.000 0.211 233 G C 0.973 175.943 174.900 0.118 0.000 1.143 233 G CA 0.281 45.539 45.100 0.263 0.000 0.788 233 G HN 0.587 nan 8.290 nan 0.000 0.534 234 N N 0.574 119.336 118.700 0.103 0.000 2.446 234 N HA -0.004 4.744 4.740 0.013 0.000 0.179 234 N C 1.484 176.992 175.510 -0.003 0.000 1.054 234 N CA 0.547 53.623 53.050 0.043 0.000 0.905 234 N CB 0.019 38.536 38.487 0.051 0.000 0.973 234 N HN 0.275 nan 8.380 nan 0.000 0.448 235 I N -0.328 120.239 120.570 -0.006 0.000 3.718 235 I HA 0.232 4.409 4.170 0.013 0.000 0.297 235 I C 0.483 176.569 176.117 -0.052 0.000 1.220 235 I CA 0.458 61.742 61.300 -0.026 0.000 1.381 235 I CB -0.189 37.806 38.000 -0.009 0.000 1.238 235 I HN 0.038 nan 8.210 nan 0.000 0.448 236 M N 1.297 120.875 119.600 -0.038 0.000 2.480 236 M HA 0.225 4.712 4.480 0.013 0.000 0.320 236 M C 1.049 177.296 176.300 -0.088 0.000 1.141 236 M CA -0.103 55.168 55.300 -0.049 0.000 1.102 236 M CB 0.916 33.515 32.600 -0.003 0.000 1.249 236 M HN -0.056 nan 8.290 nan 0.000 0.446 237 K N 0.579 120.818 120.400 -0.268 0.000 2.097 237 K HA -0.040 4.288 4.320 0.013 0.000 0.205 237 K C 0.538 176.985 176.600 -0.255 0.000 1.050 237 K CA 1.346 57.397 56.287 -0.393 0.000 0.938 237 K CB 0.178 32.197 32.500 -0.801 0.000 0.718 237 K HN 0.434 nan 8.250 nan 0.000 0.442 238 F N 0.052 120.031 119.950 0.049 0.000 2.695 238 F HA 0.078 4.607 4.527 0.003 0.000 0.303 238 F C 1.962 177.793 175.800 0.051 0.000 1.091 238 F CA 0.275 58.302 58.000 0.045 0.000 1.300 238 F CB -0.235 38.789 39.000 0.040 0.000 1.071 238 F HN 0.050 nan 8.300 nan 0.000 0.578 239 T N -3.733 110.926 114.554 0.175 0.000 3.478 239 T HA 0.086 4.444 4.350 0.013 0.000 0.223 239 T C 1.622 176.396 174.700 0.122 0.000 0.958 239 T CA 0.090 62.271 62.100 0.135 0.000 1.324 239 T CB -0.154 68.773 68.868 0.098 0.000 1.262 239 T HN -0.026 nan 8.240 nan 0.000 0.379 240 E N 1.583 121.834 120.200 0.084 0.000 2.077 240 E HA -0.036 4.321 4.350 0.013 0.000 0.193 240 E C 2.416 179.095 176.600 0.133 0.000 0.989 240 E CA 1.365 57.822 56.400 0.096 0.000 0.800 240 E CB -0.705 29.038 29.700 0.071 0.000 0.746 240 E HN 0.670 nan 8.360 nan 0.000 0.452 241 G N 1.447 110.298 108.800 0.084 0.000 2.422 241 G HA2 -0.217 3.751 3.960 0.013 0.000 0.218 241 G HA3 -0.217 3.751 3.960 0.013 0.000 0.218 241 G C 1.752 176.676 174.900 0.041 0.000 1.146 241 G CA 1.049 46.163 45.100 0.024 0.000 0.769 241 G HN 0.355 nan 8.290 nan 0.000 0.547 242 A N 0.317 123.202 122.820 0.108 0.000 1.972 242 A HA 0.084 4.412 4.320 0.013 0.000 0.219 242 A C 2.124 179.761 177.584 0.088 0.000 1.169 242 A CA 1.450 53.553 52.037 0.111 0.000 0.635 242 A CB -0.506 18.580 19.000 0.144 0.000 0.810 242 A HN 0.416 nan 8.150 nan 0.000 0.446 243 F N 0.748 120.682 119.950 -0.026 0.000 2.095 243 F HA -0.201 4.340 4.527 0.022 0.000 0.298 243 F C 2.444 178.181 175.800 -0.106 0.000 1.104 243 F CA 2.173 60.142 58.000 -0.051 0.000 1.232 243 F CB -0.160 38.816 39.000 -0.039 0.000 0.987 243 F HN 0.202 nan 8.300 nan 0.000 0.475 244 R N 0.764 121.261 120.500 -0.004 0.000 2.080 244 R HA -0.185 4.162 4.340 0.013 0.000 0.236 244 R C 1.791 178.026 176.300 -0.108 0.000 1.137 244 R CA 2.338 58.313 56.100 -0.209 0.000 0.943 244 R CB -1.043 28.944 30.300 -0.522 0.000 0.846 244 R HN 0.292 nan 8.270 nan 0.000 0.431 245 D N 0.457 120.847 120.400 -0.017 0.000 2.104 245 D HA -0.134 4.514 4.640 0.013 0.000 0.194 245 D C 1.784 178.095 176.300 0.017 0.000 0.994 245 D CA 1.779 55.813 54.000 0.057 0.000 0.830 245 D CB -0.381 40.451 40.800 0.054 0.000 0.959 245 D HN 0.404 nan 8.370 nan 0.000 0.452 246 A N 0.704 123.488 122.820 -0.061 0.000 1.969 246 A HA 0.039 4.367 4.320 0.013 0.000 0.218 246 A C 2.350 179.841 177.584 -0.154 0.000 1.169 246 A CA 1.910 53.892 52.037 -0.092 0.000 0.635 246 A CB -0.945 17.991 19.000 -0.107 0.000 0.810 246 A HN 0.299 nan 8.150 nan 0.000 0.445 247 G N -1.463 107.159 108.800 -0.298 0.000 2.421 247 G HA2 -0.209 3.758 3.960 0.013 0.000 0.216 247 G HA3 -0.209 3.758 3.960 0.013 0.000 0.216 247 G C 1.459 176.249 174.900 -0.182 0.000 1.171 247 G CA 1.185 46.068 45.100 -0.361 0.000 0.775 247 G HN 0.476 nan 8.290 nan 0.000 0.543 248 Y N 1.366 121.604 120.300 -0.103 0.000 2.181 248 Y HA 0.043 4.601 4.550 0.013 0.000 0.288 248 Y C 3.148 179.035 175.900 -0.022 0.000 1.146 248 Y CA 0.551 58.630 58.100 -0.036 0.000 1.164 248 Y CB -0.655 37.800 38.460 -0.008 0.000 0.982 248 Y HN 0.263 nan 8.280 nan 0.000 0.515 249 A N -0.218 122.678 122.820 0.126 0.000 1.908 249 A HA -0.199 4.128 4.320 0.013 0.000 0.218 249 A C 2.325 179.929 177.584 0.033 0.000 1.181 249 A CA 1.724 53.797 52.037 0.060 0.000 0.627 249 A CB -1.162 17.854 19.000 0.026 0.000 0.818 249 A HN 0.517 nan 8.150 nan 0.000 0.445 250 L N -0.761 120.470 121.223 0.013 0.000 2.093 250 L HA -0.086 4.261 4.340 0.013 0.000 0.208 250 L C 2.759 179.680 176.870 0.086 0.000 1.085 250 L CA 1.555 56.404 54.840 0.016 0.000 0.755 250 L CB -0.352 41.704 42.059 -0.004 0.000 0.904 250 L HN 0.370 nan 8.230 nan 0.000 0.435 251 A N -0.717 122.167 122.820 0.106 0.000 1.908 251 A HA -0.315 4.013 4.320 0.013 0.000 0.218 251 A C 2.257 179.900 177.584 0.098 0.000 1.181 251 A CA 2.068 54.188 52.037 0.138 0.000 0.627 251 A CB -0.720 18.355 19.000 0.124 0.000 0.818 251 A HN 0.649 nan 8.150 nan 0.000 0.445 252 Q N -0.610 119.241 119.800 0.084 0.000 2.050 252 Q HA -0.202 4.146 4.340 0.013 0.000 0.202 252 Q C 2.255 178.254 176.000 -0.001 0.000 0.980 252 Q CA 1.974 57.807 55.803 0.050 0.000 0.840 252 Q CB -0.141 28.627 28.738 0.051 0.000 0.898 252 Q HN 0.692 nan 8.270 nan 0.000 0.424 253 K N 0.005 120.392 120.400 -0.021 0.000 2.007 253 K HA -0.144 4.184 4.320 0.013 0.000 0.206 253 K C 1.625 178.139 176.600 -0.143 0.000 1.047 253 K CA 1.562 57.810 56.287 -0.065 0.000 0.937 253 K CB 0.102 32.566 32.500 -0.060 0.000 0.718 253 K HN 0.217 nan 8.250 nan 0.000 0.438 254 E N -1.249 118.816 120.200 -0.225 0.000 2.340 254 E HA -0.027 4.331 4.350 0.013 0.000 0.194 254 E C 0.890 177.011 176.600 -0.799 0.000 0.996 254 E CA 0.499 56.587 56.400 -0.520 0.000 0.869 254 E CB 0.316 29.610 29.700 -0.676 0.000 0.835 254 E HN 0.270 nan 8.360 nan 0.000 0.493 255 F N -0.678 119.100 119.950 -0.287 0.000 2.746 255 F HA 0.313 4.847 4.527 0.012 0.000 0.320 255 F C 1.250 176.795 175.800 -0.424 0.000 1.097 255 F CA 0.140 57.829 58.000 -0.518 0.000 1.195 255 F CB 1.310 39.703 39.000 -1.013 0.000 1.056 255 F HN -0.030 nan 8.300 nan 0.000 0.562 256 G N 1.500 110.244 108.800 -0.094 0.000 2.221 256 G HA2 -0.153 3.815 3.960 0.013 0.000 0.265 256 G HA3 -0.153 3.815 3.960 0.013 0.000 0.265 256 G C 0.390 175.333 174.900 0.072 0.000 1.041 256 G CA 0.025 45.120 45.100 -0.007 0.000 0.807 256 G HN 0.662 nan 8.290 nan 0.000 0.502 257 A N -0.080 122.787 122.820 0.080 0.000 2.462 257 A HA 0.573 4.900 4.320 0.013 0.000 0.243 257 A C 0.665 178.337 177.584 0.146 0.000 1.076 257 A CA 0.692 52.850 52.037 0.202 0.000 0.773 257 A CB 0.299 19.446 19.000 0.245 0.000 1.010 257 A HN 0.886 nan 8.150 nan 0.000 0.493 258 E N 2.628 122.920 120.200 0.153 0.000 2.256 258 E HA 0.557 4.914 4.350 0.013 0.000 0.267 258 E C -1.142 175.518 176.600 0.099 0.000 0.892 258 E CA -0.926 55.535 56.400 0.102 0.000 0.775 258 E CB 1.164 30.912 29.700 0.081 0.000 1.207 258 E HN 0.536 nan 8.360 nan 0.000 0.420 259 L N 1.923 123.183 121.223 0.062 0.000 2.485 259 L HA 0.135 4.482 4.340 0.013 0.000 0.275 259 L C 0.239 177.146 176.870 0.061 0.000 1.207 259 L CA 0.126 54.995 54.840 0.048 0.000 0.855 259 L CB -0.032 42.029 42.059 0.004 0.000 1.114 259 L HN 0.456 nan 8.230 nan 0.000 0.485 260 I N 3.286 123.905 120.570 0.080 0.000 2.304 260 I HA 0.102 4.280 4.170 0.013 0.000 0.291 260 I C -0.173 175.947 176.117 0.006 0.000 1.018 260 I CA -0.316 61.026 61.300 0.069 0.000 1.260 260 I CB 0.805 38.889 38.000 0.140 0.000 1.390 260 I HN 0.653 nan 8.210 nan 0.000 0.475 261 D N 5.562 125.958 120.400 -0.007 0.000 2.708 261 D HA -0.201 4.447 4.640 0.013 0.000 0.236 261 D C 1.093 177.366 176.300 -0.044 0.000 1.146 261 D CA 1.403 55.383 54.000 -0.033 0.000 0.662 261 D CB -1.097 39.668 40.800 -0.059 0.000 1.059 261 D HN 1.140 nan 8.370 nan 0.000 0.428 262 G N -1.367 107.415 108.800 -0.030 0.000 2.148 262 G HA2 0.104 4.071 3.960 0.013 0.000 0.254 262 G HA3 0.104 4.071 3.960 0.013 0.000 0.254 262 G C 0.824 175.693 174.900 -0.053 0.000 0.981 262 G CA 0.797 45.875 45.100 -0.036 0.000 0.670 262 G HN 1.707 nan 8.290 nan 0.000 0.528 263 G N -1.049 107.716 108.800 -0.059 0.000 2.655 263 G HA2 0.289 4.257 3.960 0.013 0.000 0.680 263 G HA3 0.289 4.257 3.960 0.013 0.000 0.680 263 G C -0.825 174.006 174.900 -0.115 0.000 1.302 263 G CA 0.261 45.312 45.100 -0.081 0.000 0.872 263 G HN 0.907 nan 8.290 nan 0.000 0.540 264 P HA 0.166 nan 4.420 nan 0.000 0.240 264 P C 0.354 177.580 177.300 -0.124 0.000 1.190 264 P CA 0.431 63.446 63.100 -0.142 0.000 0.781 264 P CB 0.138 31.809 31.700 -0.048 0.000 0.931 265 W N 1.121 122.368 121.300 -0.090 0.000 2.079 265 W HA 0.375 5.042 4.660 0.011 0.000 0.354 265 W C 0.812 177.351 176.519 0.032 0.000 1.302 265 W CA -0.292 57.092 57.345 0.065 0.000 1.281 265 W CB -0.465 29.060 29.460 0.110 0.000 1.165 265 W HN -0.164 nan 8.180 nan 0.000 0.603 266 M N 1.035 120.853 119.600 0.364 0.000 2.664 266 M HA 0.443 4.931 4.480 0.013 0.000 0.279 266 M C -0.688 175.749 176.300 0.228 0.000 1.275 266 M CA -1.041 54.410 55.300 0.252 0.000 0.829 266 M CB 3.079 35.834 32.600 0.259 0.000 1.727 266 M HN 0.336 nan 8.290 nan 0.000 0.459 267 K N 0.700 121.223 120.400 0.204 0.000 2.532 267 K HA 0.833 5.161 4.320 0.013 0.000 0.265 267 K C -1.785 174.962 176.600 0.245 0.000 0.948 267 K CA -0.791 55.588 56.287 0.154 0.000 0.842 267 K CB 2.440 34.987 32.500 0.079 0.000 1.392 267 K HN 0.642 nan 8.250 nan 0.000 0.436 268 F N -1.287 118.692 119.950 0.050 0.000 2.662 268 F HA 0.535 5.069 4.527 0.012 0.000 0.312 268 F C -1.356 174.468 175.800 0.040 0.000 1.113 268 F CA -1.184 56.849 58.000 0.055 0.000 0.951 268 F CB 1.729 40.778 39.000 0.082 0.000 1.344 268 F HN 0.544 nan 8.300 nan 0.000 0.462 269 K N 2.373 122.873 120.400 0.166 0.000 2.258 269 K HA 0.173 4.501 4.320 0.013 0.000 0.284 269 K C -0.322 176.359 176.600 0.134 0.000 1.051 269 K CA -0.564 55.754 56.287 0.051 0.000 0.923 269 K CB 0.582 33.135 32.500 0.088 0.000 1.046 269 K HN 0.791 nan 8.250 nan 0.000 0.474 270 N N 6.100 124.781 118.700 -0.031 0.000 2.414 270 N HA -0.026 4.721 4.740 0.013 0.000 0.268 270 N C -1.730 173.849 175.510 0.115 0.000 1.286 270 N CA -1.402 51.685 53.050 0.062 0.000 0.896 270 N CB 1.037 39.507 38.487 -0.028 0.000 1.093 270 N HN 0.486 nan 8.380 nan 0.000 0.480 271 P HA -0.048 nan 4.420 nan 0.000 0.233 271 P C 0.305 177.654 177.300 0.082 0.000 1.167 271 P CA 1.126 64.302 63.100 0.127 0.000 0.770 271 P CB 0.464 32.250 31.700 0.144 0.000 0.837 272 K N -0.737 119.706 120.400 0.073 0.000 2.335 272 K HA 0.075 4.402 4.320 0.013 0.000 0.195 272 K C 1.744 178.362 176.600 0.029 0.000 1.058 272 K CA 1.463 57.778 56.287 0.047 0.000 0.988 272 K CB 0.164 32.690 32.500 0.044 0.000 0.880 272 K HN 0.208 nan 8.250 nan 0.000 0.513 273 T N -4.425 110.143 114.554 0.023 0.000 2.954 273 T HA 0.247 4.604 4.350 0.013 0.000 0.252 273 T C 1.436 176.139 174.700 0.006 0.000 0.983 273 T CA 0.514 62.619 62.100 0.008 0.000 0.941 273 T CB 1.022 69.888 68.868 -0.004 0.000 1.141 273 T HN 0.234 nan 8.240 nan 0.000 0.500 274 G N 1.949 110.755 108.800 0.011 0.000 2.213 274 G HA2 -0.230 3.738 3.960 0.013 0.000 0.236 274 G HA3 -0.230 3.738 3.960 0.013 0.000 0.236 274 G C -0.012 174.880 174.900 -0.013 0.000 0.991 274 G CA -0.149 44.956 45.100 0.008 0.000 0.629 274 G HN 0.609 nan 8.290 nan 0.000 0.517 275 N N 1.281 119.962 118.700 -0.033 0.000 2.482 275 N HA 0.300 5.047 4.740 0.013 0.000 0.260 275 N C 0.218 175.662 175.510 -0.110 0.000 1.236 275 N CA 0.008 53.022 53.050 -0.059 0.000 0.938 275 N CB 0.793 39.243 38.487 -0.060 0.000 1.128 275 N HN 0.604 nan 8.380 nan 0.000 0.448 276 E N 1.555 121.688 120.200 -0.112 0.000 2.338 276 E HA 0.154 4.512 4.350 0.013 0.000 0.272 276 E C -0.728 175.720 176.600 -0.253 0.000 1.029 276 E CA -0.109 56.193 56.400 -0.164 0.000 0.872 276 E CB 0.487 30.132 29.700 -0.090 0.000 1.015 276 E HN 0.402 nan 8.360 nan 0.000 0.417 277 I N 4.800 125.094 120.570 -0.459 0.000 2.410 277 I HA 0.176 4.353 4.170 0.013 0.000 0.286 277 I C -0.483 175.413 176.117 -0.368 0.000 1.009 277 I CA -0.960 60.036 61.300 -0.507 0.000 1.111 277 I CB 1.879 39.365 38.000 -0.856 0.000 1.262 277 I HN 0.262 nan 8.210 nan 0.000 0.443 278 V N 7.295 127.100 119.914 -0.182 0.000 2.498 278 V HA 0.230 4.358 4.120 0.013 0.000 0.279 278 V C 0.151 176.205 176.094 -0.067 0.000 1.048 278 V CA -0.508 61.746 62.300 -0.077 0.000 0.967 278 V CB 1.633 33.416 31.823 -0.066 0.000 0.988 278 V HN 0.380 nan 8.190 nan 0.000 0.473 279 V N 6.973 126.911 119.914 0.039 0.000 2.328 279 V HA 0.474 4.602 4.120 0.013 0.000 0.278 279 V C 0.204 176.321 176.094 0.037 0.000 1.021 279 V CA -0.563 61.757 62.300 0.034 0.000 0.838 279 V CB 1.002 32.906 31.823 0.135 0.000 0.999 279 V HN 1.033 nan 8.190 nan 0.000 0.447 280 K N 3.641 123.908 120.400 -0.222 0.000 2.263 280 K HA 0.805 5.132 4.320 0.013 0.000 0.249 280 K C -1.517 174.917 176.600 -0.276 0.000 1.076 280 K CA -0.982 54.998 56.287 -0.512 0.000 0.884 280 K CB 2.660 34.247 32.500 -1.521 0.000 1.394 280 K HN 0.580 nan 8.250 nan 0.000 0.476 281 D N -0.183 120.156 120.400 -0.101 0.000 2.661 281 D HA 0.319 4.967 4.640 0.013 0.000 0.228 281 D C -1.240 175.204 176.300 0.239 0.000 1.183 281 D CA -0.527 53.556 54.000 0.137 0.000 0.844 281 D CB 2.276 43.283 40.800 0.346 0.000 1.555 281 D HN 0.455 nan 8.370 nan 0.000 0.453 282 S N 0.868 116.643 115.700 0.125 0.000 2.538 282 S HA 0.396 4.874 4.470 0.013 0.000 0.288 282 S C 0.069 174.560 174.600 -0.181 0.000 1.108 282 S CA -0.852 57.401 58.200 0.090 0.000 0.971 282 S CB 1.105 64.405 63.200 0.166 0.000 1.041 282 S HN 0.386 nan 8.310 nan 0.000 0.483 283 I N 2.656 123.130 120.570 -0.160 0.000 2.648 283 I HA 0.103 4.281 4.170 0.013 0.000 0.284 283 I C 1.656 177.696 176.117 -0.129 0.000 1.153 283 I CA -0.050 61.077 61.300 -0.288 0.000 1.426 283 I CB 0.086 38.018 38.000 -0.115 0.000 1.381 283 I HN 0.867 nan 8.210 nan 0.000 0.571 284 A N 5.625 128.351 122.820 -0.157 0.000 1.940 284 A HA -0.220 4.107 4.320 0.013 0.000 0.219 284 A C 1.733 179.351 177.584 0.057 0.000 1.176 284 A CA 1.844 53.856 52.037 -0.043 0.000 0.631 284 A CB -0.576 18.380 19.000 -0.074 0.000 0.814 284 A HN 0.838 nan 8.150 nan 0.000 0.446 285 D N 0.384 120.800 120.400 0.027 0.000 2.097 285 D HA 0.005 4.653 4.640 0.013 0.000 0.197 285 D C 1.848 178.175 176.300 0.044 0.000 0.984 285 D CA 1.502 55.527 54.000 0.042 0.000 0.826 285 D CB -0.924 39.893 40.800 0.029 0.000 0.973 285 D HN 0.374 nan 8.370 nan 0.000 0.460 286 A N 0.001 122.850 122.820 0.048 0.000 1.940 286 A HA -0.099 4.228 4.320 0.013 0.000 0.219 286 A C 2.097 179.715 177.584 0.055 0.000 1.176 286 A CA 1.287 53.357 52.037 0.055 0.000 0.631 286 A CB -1.276 17.770 19.000 0.077 0.000 0.814 286 A HN 0.264 nan 8.150 nan 0.000 0.446 287 F N 0.530 120.426 119.950 -0.090 0.000 2.171 287 F HA -0.115 4.420 4.527 0.013 0.000 0.300 287 F C 1.816 177.520 175.800 -0.161 0.000 1.090 287 F CA 1.509 59.405 58.000 -0.174 0.000 1.293 287 F CB -0.213 38.674 39.000 -0.189 0.000 1.013 287 F HN 0.141 nan 8.300 nan 0.000 0.486 288 L N -0.334 120.847 121.223 -0.071 0.000 2.201 288 L HA -0.204 4.143 4.340 0.013 0.000 0.212 288 L C 2.330 179.104 176.870 -0.161 0.000 1.105 288 L CA 1.085 55.847 54.840 -0.130 0.000 0.775 288 L CB -0.642 41.413 42.059 -0.006 0.000 0.913 288 L HN 0.257 nan 8.230 nan 0.000 0.440 289 Q N -0.797 118.932 119.800 -0.119 0.000 2.062 289 Q HA -0.157 4.190 4.340 0.013 0.000 0.196 289 Q C 2.206 178.126 176.000 -0.132 0.000 0.967 289 Q CA 0.862 56.610 55.803 -0.092 0.000 0.832 289 Q CB -0.057 28.660 28.738 -0.034 0.000 0.899 289 Q HN 0.406 nan 8.270 nan 0.000 0.442 290 Q N 0.798 120.490 119.800 -0.179 0.000 2.224 290 Q HA -0.109 4.238 4.340 0.013 0.000 0.203 290 Q C 2.216 178.061 176.000 -0.260 0.000 0.970 290 Q CA 0.977 56.693 55.803 -0.145 0.000 0.865 290 Q CB -0.286 28.428 28.738 -0.039 0.000 0.922 290 Q HN 0.608 nan 8.270 nan 0.000 0.445 291 I N -3.129 117.105 120.570 -0.560 0.000 2.454 291 I HA -0.202 3.976 4.170 0.013 0.000 0.254 291 I C 1.930 177.923 176.117 -0.206 0.000 1.156 291 I CA 1.048 62.063 61.300 -0.475 0.000 1.433 291 I CB -0.402 37.210 38.000 -0.648 0.000 1.082 291 I HN 0.013 nan 8.210 nan 0.000 0.432 292 L N 0.397 121.520 121.223 -0.167 0.000 2.102 292 L HA 0.005 4.353 4.340 0.013 0.000 0.202 292 L C 2.536 179.372 176.870 -0.057 0.000 1.076 292 L CA 1.028 55.811 54.840 -0.095 0.000 0.761 292 L CB -0.246 41.763 42.059 -0.083 0.000 0.921 292 L HN 0.248 nan 8.230 nan 0.000 0.444 293 L N -0.906 120.292 121.223 -0.042 0.000 2.162 293 L HA -0.018 4.330 4.340 0.013 0.000 0.205 293 L C 0.906 177.787 176.870 0.018 0.000 1.086 293 L CA 0.820 55.655 54.840 -0.009 0.000 0.778 293 L CB 0.018 42.077 42.059 0.001 0.000 0.928 293 L HN 0.135 nan 8.230 nan 0.000 0.446 294 R N -0.535 119.998 120.500 0.054 0.000 2.701 294 R HA 0.169 4.517 4.340 0.013 0.000 0.281 294 R C -1.915 174.476 176.300 0.152 0.000 1.367 294 R CA -1.004 55.152 56.100 0.094 0.000 1.510 294 R CB 0.604 30.977 30.300 0.121 0.000 1.306 294 R HN -0.007 nan 8.270 nan 0.000 0.682 295 P HA -0.177 nan 4.420 nan 0.000 0.220 295 P C 1.095 178.468 177.300 0.122 0.000 1.148 295 P CA 1.189 64.354 63.100 0.109 0.000 0.803 295 P CB 0.387 32.098 31.700 0.019 0.000 0.782 296 A N 0.283 123.133 122.820 0.050 0.000 2.172 296 A HA -0.129 4.198 4.320 0.013 0.000 0.216 296 A C 2.006 179.562 177.584 -0.046 0.000 1.154 296 A CA 1.012 53.055 52.037 0.011 0.000 0.701 296 A CB -1.022 17.975 19.000 -0.005 0.000 0.789 296 A HN 0.207 nan 8.150 nan 0.000 0.465 297 E N -1.695 118.427 120.200 -0.130 0.000 2.481 297 E HA 0.027 4.385 4.350 0.013 0.000 0.195 297 E C -0.862 175.315 176.600 -0.704 0.000 1.047 297 E CA 0.118 56.263 56.400 -0.424 0.000 0.867 297 E CB 0.081 29.442 29.700 -0.566 0.000 0.858 297 E HN 0.765 nan 8.360 nan 0.000 0.513 298 Y N -0.865 119.454 120.300 0.031 0.000 2.485 298 Y HA 0.275 4.834 4.550 0.015 0.000 0.345 298 Y C 0.582 176.518 175.900 0.059 0.000 0.998 298 Y CA -0.903 57.236 58.100 0.066 0.000 1.059 298 Y CB 1.563 40.109 38.460 0.143 0.000 1.234 298 Y HN -0.217 nan 8.280 nan 0.000 0.461 299 D N -0.131 120.390 120.400 0.201 0.000 2.906 299 D HA 0.153 4.801 4.640 0.013 0.000 0.162 299 D C -0.885 175.505 176.300 0.150 0.000 1.360 299 D CA 0.332 54.413 54.000 0.135 0.000 1.565 299 D CB 0.542 41.384 40.800 0.070 0.000 1.429 299 D HN 0.199 nan 8.370 nan 0.000 0.185 300 V N 2.967 122.954 119.914 0.122 0.000 2.530 300 V HA 0.306 4.433 4.120 0.013 0.000 0.282 300 V C 0.120 176.273 176.094 0.098 0.000 1.048 300 V CA -0.308 62.065 62.300 0.123 0.000 0.997 300 V CB 1.326 33.209 31.823 0.101 0.000 0.987 300 V HN 0.207 nan 8.190 nan 0.000 0.477 301 I N 3.935 124.573 120.570 0.114 0.000 2.433 301 I HA 0.672 4.850 4.170 0.013 0.000 0.292 301 I C 0.246 176.406 176.117 0.072 0.000 1.001 301 I CA -0.646 60.681 61.300 0.045 0.000 1.119 301 I CB 1.507 39.522 38.000 0.025 0.000 1.289 301 I HN 0.668 nan 8.210 nan 0.000 0.438 302 A N 4.360 127.198 122.820 0.030 0.000 2.304 302 A HA 0.805 5.133 4.320 0.013 0.000 0.314 302 A C -0.187 177.505 177.584 0.180 0.000 1.187 302 A CA -0.439 51.678 52.037 0.134 0.000 0.810 302 A CB 1.528 20.577 19.000 0.081 0.000 1.183 302 A HN 0.744 nan 8.150 nan 0.000 0.487 303 T N 1.419 116.026 114.554 0.089 0.000 2.762 303 T HA 0.578 4.936 4.350 0.013 0.000 0.301 303 T C -0.775 173.615 174.700 -0.515 0.000 1.299 303 T CA -0.412 61.508 62.100 -0.300 0.000 1.005 303 T CB 0.445 69.146 68.868 -0.278 0.000 1.377 303 T HN 0.466 nan 8.240 nan 0.000 0.504 304 L N 2.395 123.160 121.223 -0.763 0.000 2.479 304 L HA 0.462 4.809 4.340 0.013 0.000 0.249 304 L C 2.109 178.781 176.870 -0.330 0.000 1.178 304 L CA -0.273 54.230 54.840 -0.561 0.000 0.811 304 L CB 0.166 41.899 42.059 -0.543 0.000 1.187 304 L HN 0.620 nan 8.230 nan 0.000 0.480 305 N N -0.073 118.461 118.700 -0.277 0.000 2.025 305 N HA -0.180 4.568 4.740 0.013 0.000 0.194 305 N C 1.578 176.858 175.510 -0.383 0.000 1.044 305 N CA 1.581 54.409 53.050 -0.370 0.000 0.851 305 N CB -0.230 38.023 38.487 -0.389 0.000 1.036 305 N HN 0.529 nan 8.380 nan 0.000 0.422 306 L N 1.804 122.905 121.223 -0.204 0.000 2.027 306 L HA -0.058 4.290 4.340 0.013 0.000 0.206 306 L C 1.738 178.393 176.870 -0.359 0.000 1.074 306 L CA 1.618 56.367 54.840 -0.152 0.000 0.745 306 L CB -1.097 40.880 42.059 -0.137 0.000 0.898 306 L HN 0.143 nan 8.230 nan 0.000 0.433 307 N N 0.213 118.719 118.700 -0.324 0.000 2.104 307 N HA -0.154 4.593 4.740 0.013 0.000 0.190 307 N C 1.797 177.219 175.510 -0.148 0.000 1.024 307 N CA 1.527 54.420 53.050 -0.262 0.000 0.853 307 N CB -0.965 37.377 38.487 -0.242 0.000 1.008 307 N HN 0.542 nan 8.380 nan 0.000 0.424 308 G N 0.486 109.183 108.800 -0.172 0.000 2.418 308 G HA2 -0.294 3.673 3.960 0.013 0.000 0.217 308 G HA3 -0.294 3.673 3.960 0.013 0.000 0.217 308 G C 1.343 176.216 174.900 -0.045 0.000 1.158 308 G CA 1.145 46.177 45.100 -0.113 0.000 0.771 308 G HN 0.355 nan 8.290 nan 0.000 0.545 309 D N -0.502 119.869 120.400 -0.048 0.000 2.092 309 D HA -0.174 4.473 4.640 0.013 0.000 0.193 309 D C 2.159 178.603 176.300 0.241 0.000 0.994 309 D CA 1.005 55.057 54.000 0.086 0.000 0.828 309 D CB -0.250 40.654 40.800 0.173 0.000 0.963 309 D HN 0.284 nan 8.370 nan 0.000 0.450 310 Y N 0.467 120.775 120.300 0.012 0.000 2.145 310 Y HA -0.056 4.512 4.550 0.029 0.000 0.286 310 Y C 2.523 178.436 175.900 0.022 0.000 1.145 310 Y CA 0.472 58.583 58.100 0.019 0.000 1.148 310 Y CB -0.894 37.578 38.460 0.020 0.000 0.981 310 Y HN 0.119 nan 8.280 nan 0.000 0.507 311 I N -0.962 119.728 120.570 0.201 0.000 2.179 311 I HA -0.300 3.878 4.170 0.013 0.000 0.242 311 I C 2.364 178.545 176.117 0.107 0.000 1.088 311 I CA 1.446 62.842 61.300 0.160 0.000 1.357 311 I CB -0.488 37.622 38.000 0.183 0.000 1.051 311 I HN 0.033 nan 8.210 nan 0.000 0.409 312 S N 0.383 116.130 115.700 0.077 0.000 2.370 312 S HA -0.212 4.265 4.470 0.013 0.000 0.226 312 S C 1.601 176.229 174.600 0.048 0.000 1.033 312 S CA 1.605 59.833 58.200 0.047 0.000 1.011 312 S CB -0.326 62.882 63.200 0.014 0.000 0.852 312 S HN 0.427 nan 8.310 nan 0.000 0.457 313 D N 1.423 121.856 120.400 0.054 0.000 2.097 313 D HA 0.081 4.729 4.640 0.013 0.000 0.197 313 D C 2.188 178.502 176.300 0.024 0.000 0.984 313 D CA 1.165 55.186 54.000 0.036 0.000 0.826 313 D CB -0.541 40.275 40.800 0.027 0.000 0.973 313 D HN 0.337 nan 8.370 nan 0.000 0.460 314 A N 0.531 123.366 122.820 0.024 0.000 1.883 314 A HA -0.156 4.171 4.320 0.013 0.000 0.217 314 A C 2.350 179.937 177.584 0.006 0.000 1.186 314 A CA 1.112 53.152 52.037 0.005 0.000 0.624 314 A CB -0.852 18.150 19.000 0.004 0.000 0.822 314 A HN 0.227 nan 8.150 nan 0.000 0.444 315 L N -0.982 120.253 121.223 0.021 0.000 2.056 315 L HA -0.159 4.189 4.340 0.013 0.000 0.207 315 L C 3.118 180.015 176.870 0.045 0.000 1.078 315 L CA 0.957 55.811 54.840 0.023 0.000 0.749 315 L CB -0.524 41.559 42.059 0.039 0.000 0.901 315 L HN 0.441 nan 8.230 nan 0.000 0.433 316 A N 0.085 122.937 122.820 0.053 0.000 1.908 316 A HA -0.225 4.103 4.320 0.013 0.000 0.218 316 A C 2.522 180.147 177.584 0.069 0.000 1.181 316 A CA 1.866 53.945 52.037 0.070 0.000 0.627 316 A CB -0.743 18.293 19.000 0.060 0.000 0.818 316 A HN 0.417 nan 8.150 nan 0.000 0.445 317 A N -0.815 122.030 122.820 0.041 0.000 1.902 317 A HA -0.229 4.099 4.320 0.013 0.000 0.217 317 A C 2.115 179.722 177.584 0.038 0.000 1.181 317 A CA 1.761 53.817 52.037 0.032 0.000 0.623 317 A CB -0.603 18.402 19.000 0.008 0.000 0.818 317 A HN 0.645 nan 8.150 nan 0.000 0.443 318 Q N -0.446 119.369 119.800 0.025 0.000 2.124 318 Q HA -0.105 4.243 4.340 0.013 0.000 0.202 318 Q C 1.811 177.828 176.000 0.029 0.000 0.977 318 Q CA 1.833 57.641 55.803 0.008 0.000 0.850 318 Q CB -0.358 28.369 28.738 -0.018 0.000 0.901 318 Q HN 0.741 nan 8.270 nan 0.000 0.429 319 V N -3.313 116.655 119.914 0.090 0.000 3.620 319 V HA 0.373 4.501 4.120 0.013 0.000 0.286 319 V C 1.014 177.287 176.094 0.297 0.000 1.288 319 V CA 0.561 62.981 62.300 0.199 0.000 1.178 319 V CB -0.592 31.395 31.823 0.274 0.000 0.986 319 V HN 0.398 nan 8.190 nan 0.000 0.431 320 G N 0.056 108.972 108.800 0.193 0.000 2.179 320 G HA2 -0.191 3.777 3.960 0.013 0.000 0.257 320 G HA3 -0.191 3.777 3.960 0.013 0.000 0.257 320 G C 0.713 175.768 174.900 0.258 0.000 1.010 320 G CA 0.192 45.419 45.100 0.212 0.000 0.736 320 G HN 1.485 nan 8.290 nan 0.000 0.513 321 G N -0.028 108.895 108.800 0.206 0.000 3.805 321 G HA2 0.490 4.458 3.960 0.013 0.000 0.290 321 G HA3 0.490 4.458 3.960 0.013 0.000 0.290 321 G C 1.459 176.416 174.900 0.095 0.000 1.077 321 G CA 0.409 45.625 45.100 0.195 0.000 0.852 321 G HN 1.045 nan 8.290 nan 0.000 0.531 322 I N -2.002 118.595 120.570 0.047 0.000 2.315 322 I HA -0.023 4.155 4.170 0.013 0.000 0.251 322 I C 2.068 178.168 176.117 -0.029 0.000 1.125 322 I CA 1.668 62.971 61.300 0.005 0.000 1.392 322 I CB -0.031 37.956 38.000 -0.021 0.000 1.065 322 I HN 0.035 nan 8.210 nan 0.000 0.424 323 G N 1.551 110.279 108.800 -0.119 0.000 3.088 323 G HA2 0.340 4.308 3.960 0.013 0.000 0.217 323 G HA3 0.340 4.308 3.960 0.013 0.000 0.217 323 G C 1.226 176.048 174.900 -0.130 0.000 1.159 323 G CA 0.400 45.380 45.100 -0.201 0.000 0.760 323 G HN 0.699 nan 8.290 nan 0.000 0.550 324 I N -2.894 117.654 120.570 -0.037 0.000 3.994 324 I HA 0.617 4.795 4.170 0.013 0.000 0.323 324 I C 0.712 176.885 176.117 0.093 0.000 1.501 324 I CA -0.835 60.481 61.300 0.027 0.000 1.112 324 I CB 0.839 38.861 38.000 0.036 0.000 1.254 324 I HN -0.066 nan 8.210 nan 0.000 0.495 325 A N 4.234 127.110 122.820 0.093 0.000 2.444 325 A HA 0.581 4.909 4.320 0.013 0.000 0.273 325 A C -2.373 175.259 177.584 0.079 0.000 1.136 325 A CA -0.973 51.122 52.037 0.096 0.000 0.799 325 A CB -0.449 18.596 19.000 0.075 0.000 1.081 325 A HN 0.261 nan 8.150 nan 0.000 0.509 326 P HA 0.613 nan 4.420 nan 0.000 0.280 326 P C 0.044 177.373 177.300 0.048 0.000 1.272 326 P CA -0.190 62.959 63.100 0.082 0.000 0.819 326 P CB 1.841 33.610 31.700 0.116 0.000 1.122 327 G N -1.329 107.499 108.800 0.047 0.000 2.703 327 G HA2 0.616 4.583 3.960 0.013 0.000 0.294 327 G HA3 0.616 4.583 3.960 0.013 0.000 0.294 327 G C -2.061 172.820 174.900 -0.031 0.000 1.451 327 G CA -0.450 44.638 45.100 -0.019 0.000 0.869 327 G HN 0.576 nan 8.290 nan 0.000 0.516 328 A N 0.822 123.536 122.820 -0.176 0.000 2.475 328 A HA 0.843 5.171 4.320 0.013 0.000 0.301 328 A C -0.901 176.438 177.584 -0.408 0.000 1.059 328 A CA -0.922 50.856 52.037 -0.431 0.000 0.710 328 A CB 1.621 20.253 19.000 -0.615 0.000 1.288 328 A HN 0.549 nan 8.150 nan 0.000 0.408 329 N N 1.476 119.901 118.700 -0.458 0.000 2.443 329 N HA 0.561 5.308 4.740 0.013 0.000 0.269 329 N C -1.521 173.746 175.510 -0.405 0.000 0.985 329 N CA -0.138 52.700 53.050 -0.354 0.000 0.921 329 N CB 1.731 40.070 38.487 -0.246 0.000 1.195 329 N HN 0.541 nan 8.380 nan 0.000 0.492 330 L N 1.024 122.014 121.223 -0.389 0.000 2.365 330 L HA 0.500 4.848 4.340 0.013 0.000 0.273 330 L C 0.707 177.318 176.870 -0.431 0.000 1.000 330 L CA -0.658 53.952 54.840 -0.384 0.000 0.819 330 L CB 1.888 43.740 42.059 -0.345 0.000 1.284 330 L HN 0.494 nan 8.230 nan 0.000 0.418 331 S N -0.758 114.764 115.700 -0.296 0.000 2.748 331 S HA 0.373 4.851 4.470 0.013 0.000 0.299 331 S C 0.300 174.789 174.600 -0.185 0.000 1.119 331 S CA -0.669 57.386 58.200 -0.241 0.000 0.997 331 S CB 1.340 64.528 63.200 -0.020 0.000 1.223 331 S HN 0.588 nan 8.310 nan 0.000 0.541 332 D N 0.933 121.260 120.400 -0.123 0.000 2.264 332 D HA 0.021 4.669 4.640 0.013 0.000 0.208 332 D C 1.480 177.633 176.300 -0.245 0.000 0.966 332 D CA 1.687 55.451 54.000 -0.392 0.000 0.864 332 D CB -0.141 40.101 40.800 -0.930 0.000 0.933 332 D HN 0.610 nan 8.370 nan 0.000 0.499 333 S N -1.446 114.233 115.700 -0.035 0.000 2.787 333 S HA 0.303 4.781 4.470 0.013 0.000 0.255 333 S C 0.034 174.690 174.600 0.093 0.000 1.051 333 S CA -0.548 57.729 58.200 0.128 0.000 1.124 333 S CB 0.742 64.074 63.200 0.221 0.000 1.104 333 S HN -0.095 nan 8.310 nan 0.000 0.623 334 V N 1.390 121.321 119.914 0.029 0.000 2.808 334 V HA 0.869 4.997 4.120 0.013 0.000 0.308 334 V C -0.766 175.271 176.094 -0.095 0.000 1.099 334 V CA -0.513 61.787 62.300 -0.001 0.000 0.920 334 V CB 1.561 33.380 31.823 -0.006 0.000 1.014 334 V HN 0.507 nan 8.190 nan 0.000 0.425 335 A N 5.313 128.054 122.820 -0.132 0.000 2.357 335 A HA 0.860 5.187 4.320 0.013 0.000 0.295 335 A C -0.857 176.517 177.584 -0.350 0.000 1.121 335 A CA -0.412 51.400 52.037 -0.376 0.000 0.742 335 A CB 1.409 20.063 19.000 -0.576 0.000 1.181 335 A HN 0.913 nan 8.150 nan 0.000 0.454 336 M N 3.604 122.920 119.600 -0.473 0.000 2.078 336 M HA 0.605 5.093 4.480 0.013 0.000 0.320 336 M C -1.889 174.144 176.300 -0.444 0.000 0.969 336 M CA -0.442 54.685 55.300 -0.289 0.000 0.929 336 M CB 0.344 32.849 32.600 -0.157 0.000 1.504 336 M HN 0.603 nan 8.290 nan 0.000 0.419 337 F N 3.185 123.091 119.950 -0.074 0.000 2.379 337 F HA 0.479 5.015 4.527 0.015 0.000 0.332 337 F C 0.414 176.191 175.800 -0.037 0.000 1.096 337 F CA -0.154 57.809 58.000 -0.061 0.000 1.105 337 F CB 1.071 40.046 39.000 -0.043 0.000 1.189 337 F HN 0.499 nan 8.300 nan 0.000 0.515 338 E N 1.018 121.273 120.200 0.092 0.000 2.366 338 E HA 0.736 5.093 4.350 0.013 0.000 0.278 338 E C -1.660 174.928 176.600 -0.020 0.000 0.923 338 E CA -1.465 54.946 56.400 0.018 0.000 0.761 338 E CB 1.720 31.396 29.700 -0.041 0.000 1.231 338 E HN 0.662 nan 8.360 nan 0.000 0.443 339 A N 1.371 124.144 122.820 -0.079 0.000 2.498 339 A HA 0.269 4.597 4.320 0.013 0.000 0.239 339 A C 0.964 178.374 177.584 -0.290 0.000 1.068 339 A CA 0.408 52.311 52.037 -0.224 0.000 0.766 339 A CB 0.135 18.910 19.000 -0.375 0.000 1.003 339 A HN 0.790 nan 8.150 nan 0.000 0.497 340 T N -0.679 113.714 114.554 -0.268 0.000 3.069 340 T HA 0.227 4.585 4.350 0.013 0.000 0.252 340 T C 0.519 175.156 174.700 -0.105 0.000 1.053 340 T CA 0.597 62.613 62.100 -0.139 0.000 0.964 340 T CB -0.623 68.220 68.868 -0.042 0.000 1.005 340 T HN 0.905 nan 8.240 nan 0.000 0.532 341 H N 0.169 119.237 119.070 -0.003 0.000 2.500 341 H HA 0.768 5.332 4.556 0.013 0.000 0.351 341 H C 0.965 176.296 175.328 0.004 0.000 1.281 341 H CA -0.794 55.248 56.048 -0.009 0.000 1.368 341 H CB 0.000 29.743 29.762 -0.032 0.000 1.616 341 H HN 0.158 nan 8.280 nan 0.000 0.591 342 G N -1.332 107.597 108.800 0.216 0.000 2.588 342 G HA2 0.246 4.213 3.960 0.013 0.000 0.278 342 G HA3 0.246 4.213 3.960 0.013 0.000 0.278 342 G C 0.850 175.887 174.900 0.228 0.000 1.307 342 G CA -0.151 45.041 45.100 0.154 0.000 1.016 342 G HN 0.941 nan 8.290 nan 0.000 0.503 343 T N -3.176 111.467 114.554 0.147 0.000 3.081 343 T HA 0.349 4.707 4.350 0.013 0.000 0.255 343 T C 1.501 176.289 174.700 0.147 0.000 1.113 343 T CA 1.175 63.366 62.100 0.152 0.000 1.082 343 T CB -0.270 68.666 68.868 0.113 0.000 0.939 343 T HN 2.045 nan 8.240 nan 0.000 0.506 344 A N 2.674 125.577 122.820 0.137 0.000 2.154 344 A HA -0.068 4.259 4.320 0.013 0.000 0.274 344 A C -0.841 176.857 177.584 0.191 0.000 1.373 344 A CA 0.455 52.598 52.037 0.176 0.000 0.751 344 A CB -1.737 17.361 19.000 0.164 0.000 1.149 344 A HN 0.476 nan 8.150 nan 0.000 0.337 345 P HA -0.169 nan 4.420 nan 0.000 0.218 345 P C 1.373 178.689 177.300 0.026 0.000 1.148 345 P CA 1.736 64.878 63.100 0.070 0.000 0.822 345 P CB -0.034 31.691 31.700 0.040 0.000 0.784 346 K N -1.819 118.573 120.400 -0.013 0.000 2.504 346 K HA -0.085 4.243 4.320 0.013 0.000 0.195 346 K C 0.910 177.310 176.600 -0.332 0.000 1.036 346 K CA 1.214 57.389 56.287 -0.187 0.000 0.984 346 K CB -0.660 31.677 32.500 -0.271 0.000 0.788 346 K HN 0.176 nan 8.250 nan 0.000 0.488 347 Y N 0.974 121.273 120.300 -0.001 0.000 2.444 347 Y HA 0.355 4.912 4.550 0.012 0.000 0.249 347 Y C 0.811 176.731 175.900 0.033 0.000 1.134 347 Y CA -0.537 57.571 58.100 0.013 0.000 1.261 347 Y CB 0.543 39.044 38.460 0.068 0.000 1.143 347 Y HN 0.078 nan 8.280 nan 0.000 0.523 348 A N 0.577 123.481 122.820 0.140 0.000 2.524 348 A HA 0.410 4.737 4.320 0.013 0.000 0.250 348 A C 1.607 179.226 177.584 0.059 0.000 1.078 348 A CA 0.937 53.041 52.037 0.112 0.000 0.761 348 A CB -0.789 18.251 19.000 0.067 0.000 1.012 348 A HN 0.909 nan 8.150 nan 0.000 0.500 349 G N 2.059 110.937 108.800 0.129 0.000 2.176 349 G HA2 -0.271 3.696 3.960 0.013 0.000 0.253 349 G HA3 -0.271 3.696 3.960 0.013 0.000 0.253 349 G C 0.718 175.696 174.900 0.129 0.000 0.979 349 G CA 0.800 45.962 45.100 0.105 0.000 0.641 349 G HN 0.790 nan 8.290 nan 0.000 0.530 350 K N 0.232 120.708 120.400 0.126 0.000 2.387 350 K HA 0.278 4.605 4.320 0.013 0.000 0.198 350 K C 0.801 177.502 176.600 0.168 0.000 1.022 350 K CA 0.235 56.580 56.287 0.097 0.000 1.128 350 K CB 0.346 32.856 32.500 0.017 0.000 0.853 350 K HN 0.246 nan 8.250 nan 0.000 0.523 351 D N -0.434 120.083 120.400 0.195 0.000 2.689 351 D HA -0.259 4.389 4.640 0.013 0.000 0.237 351 D C -0.318 176.113 176.300 0.219 0.000 1.148 351 D CA 0.676 54.780 54.000 0.173 0.000 0.656 351 D CB -0.998 39.881 40.800 0.133 0.000 1.050 351 D HN 0.420 nan 8.370 nan 0.000 0.426 352 Y N -1.070 119.260 120.300 0.051 0.000 2.652 352 Y HA 0.233 4.790 4.550 0.012 0.000 0.274 352 Y C 1.029 176.899 175.900 -0.050 0.000 1.148 352 Y CA 0.656 58.774 58.100 0.029 0.000 1.219 352 Y CB 0.311 38.832 38.460 0.102 0.000 1.337 352 Y HN 0.075 nan 8.280 nan 0.000 0.490 353 V N 0.686 120.586 119.914 -0.023 0.000 3.264 353 V HA 0.227 4.355 4.120 0.013 0.000 0.304 353 V C 0.364 176.305 176.094 -0.255 0.000 1.086 353 V CA -0.970 61.193 62.300 -0.227 0.000 1.090 353 V CB 0.501 32.185 31.823 -0.232 0.000 1.112 353 V HN 0.333 nan 8.190 nan 0.000 0.472 354 N N 3.034 121.516 118.700 -0.363 0.000 2.442 354 N HA 0.297 5.045 4.740 0.013 0.000 0.265 354 N C -1.684 173.713 175.510 -0.189 0.000 1.138 354 N CA -1.823 51.010 53.050 -0.361 0.000 0.956 354 N CB 1.357 39.526 38.487 -0.530 0.000 1.067 354 N HN 0.628 nan 8.380 nan 0.000 0.474 355 P HA 0.130 nan 4.420 nan 0.000 0.255 355 P C 1.057 178.408 177.300 0.084 0.000 1.248 355 P CA 0.093 63.221 63.100 0.047 0.000 0.807 355 P CB 0.115 31.863 31.700 0.081 0.000 1.150 356 G N 0.784 109.619 108.800 0.059 0.000 2.442 356 G HA2 -0.281 3.687 3.960 0.013 0.000 0.219 356 G HA3 -0.281 3.687 3.960 0.013 0.000 0.219 356 G C 1.806 176.750 174.900 0.072 0.000 1.141 356 G CA 1.013 46.167 45.100 0.091 0.000 0.763 356 G HN 0.371 nan 8.290 nan 0.000 0.554 357 S N -0.031 115.720 115.700 0.085 0.000 2.348 357 S HA -0.142 4.336 4.470 0.013 0.000 0.221 357 S C 2.214 176.865 174.600 0.085 0.000 1.033 357 S CA 1.892 60.157 58.200 0.108 0.000 1.010 357 S CB -0.362 62.953 63.200 0.192 0.000 0.891 357 S HN 0.543 nan 8.310 nan 0.000 0.442 358 E N -0.076 120.178 120.200 0.090 0.000 2.150 358 E HA -0.079 4.279 4.350 0.013 0.000 0.193 358 E C 2.009 178.642 176.600 0.054 0.000 0.985 358 E CA 1.072 57.508 56.400 0.059 0.000 0.814 358 E CB -0.166 29.562 29.700 0.047 0.000 0.752 358 E HN 0.627 nan 8.360 nan 0.000 0.466 359 I N 0.716 121.319 120.570 0.055 0.000 2.226 359 I HA -0.292 3.885 4.170 0.013 0.000 0.245 359 I C 2.224 178.375 176.117 0.056 0.000 1.100 359 I CA 0.934 62.260 61.300 0.044 0.000 1.374 359 I CB -0.079 37.946 38.000 0.041 0.000 1.057 359 I HN 0.181 nan 8.210 nan 0.000 0.413 360 L N -0.518 120.750 121.223 0.074 0.000 2.240 360 L HA -0.103 4.245 4.340 0.013 0.000 0.211 360 L C 2.547 179.474 176.870 0.094 0.000 1.106 360 L CA 0.700 55.598 54.840 0.097 0.000 0.793 360 L CB -0.414 41.722 42.059 0.128 0.000 0.927 360 L HN 0.156 nan 8.230 nan 0.000 0.446 361 S N 0.244 115.999 115.700 0.093 0.000 2.383 361 S HA -0.121 4.356 4.470 0.013 0.000 0.227 361 S C 2.206 176.826 174.600 0.034 0.000 1.026 361 S CA 1.141 59.415 58.200 0.123 0.000 0.981 361 S CB -0.140 63.147 63.200 0.145 0.000 0.818 361 S HN 0.494 nan 8.310 nan 0.000 0.472 362 A N 1.595 124.425 122.820 0.016 0.000 1.930 362 A HA -0.108 4.220 4.320 0.013 0.000 0.217 362 A C 2.089 179.626 177.584 -0.078 0.000 1.175 362 A CA 1.320 53.336 52.037 -0.036 0.000 0.627 362 A CB -0.465 18.568 19.000 0.055 0.000 0.815 362 A HN 0.426 nan 8.150 nan 0.000 0.443 363 E N 0.256 120.451 120.200 -0.008 0.000 2.058 363 E HA -0.219 4.138 4.350 0.013 0.000 0.194 363 E C 1.993 178.577 176.600 -0.028 0.000 0.997 363 E CA 1.711 58.121 56.400 0.017 0.000 0.801 363 E CB -0.324 29.421 29.700 0.074 0.000 0.746 363 E HN 0.693 nan 8.360 nan 0.000 0.450 364 M N -0.153 119.421 119.600 -0.043 0.000 2.117 364 M HA -0.178 4.310 4.480 0.013 0.000 0.262 364 M C 2.631 178.682 176.300 -0.415 0.000 1.065 364 M CA 1.572 56.844 55.300 -0.047 0.000 1.114 364 M CB -0.352 32.350 32.600 0.170 0.000 1.361 364 M HN 0.165 nan 8.290 nan 0.000 0.408 365 M N 0.670 119.677 119.600 -0.988 0.000 2.108 365 M HA -0.222 4.265 4.480 0.013 0.000 0.261 365 M C 1.982 177.977 176.300 -0.509 0.000 1.066 365 M CA 1.767 56.243 55.300 -1.373 0.000 1.107 365 M CB -0.093 31.852 32.600 -1.092 0.000 1.356 365 M HN 0.242 nan 8.290 nan 0.000 0.406 366 L N -0.326 120.733 121.223 -0.274 0.000 2.046 366 L HA -0.234 4.114 4.340 0.013 0.000 0.208 366 L C 2.663 179.535 176.870 0.003 0.000 1.077 366 L CA 1.374 56.156 54.840 -0.098 0.000 0.747 366 L CB -0.714 41.392 42.059 0.078 0.000 0.896 366 L HN 0.315 nan 8.230 nan 0.000 0.432 367 R N -0.924 119.592 120.500 0.027 0.000 2.091 367 R HA -0.230 4.118 4.340 0.013 0.000 0.238 367 R C 2.263 178.616 176.300 0.089 0.000 1.136 367 R CA 1.774 57.928 56.100 0.089 0.000 0.959 367 R CB -0.756 29.606 30.300 0.105 0.000 0.856 367 R HN 0.403 nan 8.270 nan 0.000 0.437 368 H N 0.859 119.918 119.070 -0.018 0.000 2.422 368 H HA -0.021 4.543 4.556 0.013 0.000 0.298 368 H C 1.821 177.142 175.328 -0.013 0.000 1.098 368 H CA 1.288 57.364 56.048 0.047 0.000 1.315 368 H CB -0.036 29.825 29.762 0.166 0.000 1.382 368 H HN 0.072 nan 8.280 nan 0.000 0.523 369 L N -1.210 119.978 121.223 -0.058 0.000 2.478 369 L HA 0.083 4.431 4.340 0.013 0.000 0.223 369 L C 1.802 178.628 176.870 -0.074 0.000 1.140 369 L CA 0.682 55.389 54.840 -0.222 0.000 0.842 369 L CB 0.007 41.657 42.059 -0.681 0.000 0.953 369 L HN 0.664 nan 8.230 nan 0.000 0.452 370 G N -1.720 107.113 108.800 0.054 0.000 2.157 370 G HA2 -0.247 3.721 3.960 0.013 0.000 0.248 370 G HA3 -0.247 3.721 3.960 0.013 0.000 0.248 370 G C -0.194 174.928 174.900 0.370 0.000 0.979 370 G CA -0.369 44.837 45.100 0.176 0.000 0.650 370 G HN 0.277 nan 8.290 nan 0.000 0.529 371 W N 2.650 123.976 121.300 0.044 0.000 1.809 371 W HA 0.468 5.136 4.660 0.014 0.000 0.399 371 W C 1.810 178.430 176.519 0.168 0.000 0.636 371 W CA -0.136 57.289 57.345 0.134 0.000 2.178 371 W CB -0.964 28.570 29.460 0.123 0.000 1.632 371 W HN 0.349 nan 8.180 nan 0.000 0.470 372 T N -2.906 111.832 114.554 0.306 0.000 2.867 372 T HA -0.221 4.137 4.350 0.013 0.000 0.268 372 T C 1.394 176.181 174.700 0.145 0.000 1.057 372 T CA 1.493 63.705 62.100 0.186 0.000 1.136 372 T CB 0.196 69.140 68.868 0.127 0.000 0.874 372 T HN 0.100 nan 8.240 nan 0.000 0.466 373 E N 2.093 122.383 120.200 0.150 0.000 2.077 373 E HA 0.102 4.459 4.350 0.013 0.000 0.193 373 E C 2.554 179.105 176.600 -0.081 0.000 0.989 373 E CA 1.323 57.716 56.400 -0.012 0.000 0.800 373 E CB -0.707 28.913 29.700 -0.134 0.000 0.746 373 E HN 0.685 nan 8.360 nan 0.000 0.452 374 A N 1.026 123.840 122.820 -0.012 0.000 1.898 374 A HA -0.040 4.287 4.320 0.013 0.000 0.216 374 A C 2.379 180.013 177.584 0.084 0.000 1.181 374 A CA 1.681 53.734 52.037 0.027 0.000 0.620 374 A CB -0.865 18.298 19.000 0.271 0.000 0.819 374 A HN 0.282 nan 8.150 nan 0.000 0.442 375 A N 0.207 123.106 122.820 0.132 0.000 1.908 375 A HA -0.226 4.102 4.320 0.013 0.000 0.218 375 A C 1.759 179.385 177.584 0.070 0.000 1.181 375 A CA 1.995 54.092 52.037 0.100 0.000 0.627 375 A CB -0.638 18.426 19.000 0.107 0.000 0.818 375 A HN 0.460 nan 8.150 nan 0.000 0.445 376 D N -0.346 120.086 120.400 0.053 0.000 2.144 376 D HA -0.094 4.554 4.640 0.013 0.000 0.199 376 D C 2.049 178.359 176.300 0.018 0.000 0.984 376 D CA 1.292 55.312 54.000 0.034 0.000 0.834 376 D CB -0.416 40.395 40.800 0.017 0.000 0.955 376 D HN 0.222 nan 8.370 nan 0.000 0.465 377 V N 1.229 121.140 119.914 -0.006 0.000 2.332 377 V HA -0.232 3.895 4.120 0.013 0.000 0.248 377 V C 2.517 178.610 176.094 -0.001 0.000 1.055 377 V CA 1.154 63.441 62.300 -0.021 0.000 1.038 377 V CB -0.329 31.462 31.823 -0.054 0.000 0.651 377 V HN 0.205 nan 8.190 nan 0.000 0.450 378 I N -0.544 120.038 120.570 0.020 0.000 2.226 378 I HA -0.223 3.954 4.170 0.013 0.000 0.245 378 I C 2.347 178.495 176.117 0.052 0.000 1.100 378 I CA 1.291 62.606 61.300 0.026 0.000 1.374 378 I CB -0.345 37.681 38.000 0.044 0.000 1.057 378 I HN 0.223 nan 8.210 nan 0.000 0.413 379 I N 0.203 120.828 120.570 0.092 0.000 2.163 379 I HA -0.299 3.879 4.170 0.013 0.000 0.243 379 I C 2.797 178.995 176.117 0.136 0.000 1.085 379 I CA 1.512 62.911 61.300 0.164 0.000 1.347 379 I CB -1.428 36.659 38.000 0.146 0.000 1.044 379 I HN 0.228 nan 8.210 nan 0.000 0.408 380 S N 0.661 116.401 115.700 0.067 0.000 2.353 380 S HA -0.198 4.280 4.470 0.013 0.000 0.222 380 S C 2.262 176.875 174.600 0.021 0.000 1.035 380 S CA 1.779 60.002 58.200 0.039 0.000 1.025 380 S CB -0.247 62.959 63.200 0.008 0.000 0.902 380 S HN 0.492 nan 8.310 nan 0.000 0.440 381 A N 1.110 123.925 122.820 -0.008 0.000 1.883 381 A HA -0.130 4.198 4.320 0.013 0.000 0.217 381 A C 2.208 179.751 177.584 -0.068 0.000 1.186 381 A CA 2.157 54.161 52.037 -0.055 0.000 0.624 381 A CB -0.817 18.130 19.000 -0.088 0.000 0.822 381 A HN 0.625 nan 8.150 nan 0.000 0.444 382 M N 0.096 119.672 119.600 -0.041 0.000 2.086 382 M HA -0.141 4.347 4.480 0.013 0.000 0.261 382 M C 1.786 178.071 176.300 -0.025 0.000 1.067 382 M CA 2.133 57.390 55.300 -0.071 0.000 1.116 382 M CB -0.615 31.906 32.600 -0.132 0.000 1.348 382 M HN 0.546 nan 8.290 nan 0.000 0.407 383 E N -0.375 119.892 120.200 0.112 0.000 2.058 383 E HA -0.244 4.113 4.350 0.013 0.000 0.194 383 E C 2.054 178.684 176.600 0.049 0.000 0.997 383 E CA 1.626 58.120 56.400 0.157 0.000 0.801 383 E CB -0.199 29.599 29.700 0.162 0.000 0.746 383 E HN 0.541 nan 8.360 nan 0.000 0.450 384 K N 0.350 120.762 120.400 0.020 0.000 2.057 384 K HA -0.068 4.259 4.320 0.013 0.000 0.207 384 K C 2.406 179.001 176.600 -0.008 0.000 1.049 384 K CA 1.306 57.592 56.287 -0.002 0.000 0.931 384 K CB -0.030 32.461 32.500 -0.015 0.000 0.714 384 K HN -0.059 nan 8.250 nan 0.000 0.440 385 S N 1.270 116.961 115.700 -0.015 0.000 2.368 385 S HA -0.090 4.388 4.470 0.013 0.000 0.225 385 S C 1.985 176.631 174.600 0.077 0.000 1.030 385 S CA 1.041 59.254 58.200 0.021 0.000 0.999 385 S CB -0.222 62.951 63.200 -0.045 0.000 0.844 385 S HN 0.193 nan 8.310 nan 0.000 0.459 386 I N 1.388 121.974 120.570 0.028 0.000 2.179 386 I HA -0.217 3.960 4.170 0.013 0.000 0.242 386 I C 2.345 178.414 176.117 -0.080 0.000 1.088 386 I CA 1.264 62.515 61.300 -0.081 0.000 1.357 386 I CB -0.252 37.627 38.000 -0.202 0.000 1.051 386 I HN 0.210 nan 8.210 nan 0.000 0.409 387 K N 0.351 120.725 120.400 -0.044 0.000 2.147 387 K HA -0.191 4.136 4.320 0.013 0.000 0.205 387 K C 2.050 178.637 176.600 -0.021 0.000 1.049 387 K CA 1.156 57.422 56.287 -0.034 0.000 0.936 387 K CB -0.114 32.376 32.500 -0.017 0.000 0.722 387 K HN 0.383 nan 8.250 nan 0.000 0.446 388 Q N 0.559 120.354 119.800 -0.008 0.000 2.436 388 Q HA -0.019 4.329 4.340 0.013 0.000 0.209 388 Q C -0.242 175.762 176.000 0.006 0.000 0.965 388 Q CA 0.532 56.336 55.803 0.002 0.000 0.910 388 Q CB 0.165 28.909 28.738 0.009 0.000 0.980 388 Q HN 0.134 nan 8.270 nan 0.000 0.491 389 K N -0.015 120.384 120.400 -0.002 0.000 3.160 389 K HA -0.207 4.121 4.320 0.013 0.000 0.280 389 K C -0.831 175.788 176.600 0.033 0.000 1.154 389 K CA 0.550 56.834 56.287 -0.006 0.000 0.822 389 K CB -1.293 31.197 32.500 -0.016 0.000 1.239 389 K HN 0.214 nan 8.250 nan 0.000 0.489 390 R N 1.188 121.734 120.500 0.077 0.000 2.391 390 R HA 0.291 4.639 4.340 0.013 0.000 0.310 390 R C -0.009 176.430 176.300 0.232 0.000 1.174 390 R CA -0.430 55.742 56.100 0.120 0.000 1.118 390 R CB 0.815 31.177 30.300 0.104 0.000 1.134 390 R HN 0.153 nan 8.270 nan 0.000 0.524 391 V N -1.793 118.190 119.914 0.116 0.000 3.114 391 V HA 0.562 4.689 4.120 0.013 0.000 0.308 391 V C 0.380 176.386 176.094 -0.147 0.000 1.168 391 V CA -1.235 61.036 62.300 -0.047 0.000 1.015 391 V CB 1.840 33.663 31.823 0.000 0.000 1.050 391 V HN 0.613 nan 8.190 nan 0.000 0.433 392 T N -0.695 113.622 114.554 -0.395 0.000 2.802 392 T HA 0.184 4.542 4.350 0.013 0.000 0.305 392 T C 0.776 175.309 174.700 -0.278 0.000 1.053 392 T CA 0.824 62.717 62.100 -0.345 0.000 1.058 392 T CB 0.272 68.852 68.868 -0.480 0.000 0.988 392 T HN 1.054 nan 8.240 nan 0.000 0.539 393 Y N 1.969 121.999 120.300 -0.450 0.000 2.151 393 Y HA -0.264 4.293 4.550 0.012 0.000 0.284 393 Y C 2.301 178.037 175.900 -0.273 0.000 1.166 393 Y CA 2.548 60.432 58.100 -0.360 0.000 1.163 393 Y CB -0.662 37.474 38.460 -0.540 0.000 0.974 393 Y HN 0.865 nan 8.280 nan 0.000 0.511 394 D N -1.164 118.960 120.400 -0.460 0.000 2.182 394 D HA -0.255 4.393 4.640 0.013 0.000 0.201 394 D C 1.760 177.827 176.300 -0.388 0.000 0.986 394 D CA 1.448 55.154 54.000 -0.491 0.000 0.847 394 D CB -0.903 39.587 40.800 -0.517 0.000 0.942 394 D HN 0.364 nan 8.370 nan 0.000 0.467 395 F N 1.585 121.334 119.950 -0.336 0.000 2.220 395 F HA 0.319 4.853 4.527 0.013 0.000 0.290 395 F C 2.909 178.561 175.800 -0.248 0.000 1.080 395 F CA 0.073 57.914 58.000 -0.265 0.000 1.318 395 F CB -1.107 37.735 39.000 -0.264 0.000 1.063 395 F HN 0.016 nan 8.300 nan 0.000 0.498 396 A N 1.247 124.036 122.820 -0.051 0.000 1.917 396 A HA -0.268 4.060 4.320 0.013 0.000 0.219 396 A C 2.300 179.810 177.584 -0.123 0.000 1.182 396 A CA 2.272 54.267 52.037 -0.071 0.000 0.633 396 A CB -0.970 18.008 19.000 -0.036 0.000 0.819 396 A HN 0.496 nan 8.150 nan 0.000 0.448 397 R N -0.452 119.865 120.500 -0.305 0.000 2.189 397 R HA 0.078 4.426 4.340 0.013 0.000 0.223 397 R C 1.236 177.447 176.300 -0.149 0.000 1.092 397 R CA 1.580 57.505 56.100 -0.293 0.000 0.989 397 R CB -0.474 29.443 30.300 -0.637 0.000 0.876 397 R HN 0.471 nan 8.270 nan 0.000 0.457 398 L N 0.138 121.292 121.223 -0.114 0.000 2.640 398 L HA 0.332 4.680 4.340 0.013 0.000 0.230 398 L C 0.771 177.621 176.870 -0.032 0.000 1.123 398 L CA -0.213 54.595 54.840 -0.054 0.000 0.900 398 L CB 0.140 42.184 42.059 -0.025 0.000 1.146 398 L HN 0.147 nan 8.230 nan 0.000 0.484 399 M N -0.629 118.949 119.600 -0.038 0.000 2.471 399 M HA 0.295 4.782 4.480 0.013 0.000 0.309 399 M C -0.174 176.113 176.300 -0.020 0.000 1.186 399 M CA -0.314 54.967 55.300 -0.032 0.000 1.008 399 M CB 1.528 34.103 32.600 -0.042 0.000 1.551 399 M HN -0.130 nan 8.290 nan 0.000 0.477 400 E N 0.525 120.716 120.200 -0.015 0.000 2.166 400 E HA 0.351 4.708 4.350 0.013 0.000 0.275 400 E C 0.344 176.942 176.600 -0.004 0.000 0.941 400 E CA 0.011 56.407 56.400 -0.006 0.000 0.784 400 E CB 1.632 31.330 29.700 -0.004 0.000 1.115 400 E HN 0.954 nan 8.360 nan 0.000 0.399 401 G N 2.351 111.152 108.800 0.002 0.000 2.160 401 G HA2 -0.278 3.689 3.960 0.013 0.000 0.251 401 G HA3 -0.278 3.689 3.960 0.013 0.000 0.251 401 G C 0.380 175.284 174.900 0.006 0.000 1.008 401 G CA 0.288 45.391 45.100 0.006 0.000 0.724 401 G HN 0.681 nan 8.290 nan 0.000 0.514 402 A N -0.391 122.432 122.820 0.006 0.000 2.322 402 A HA 0.759 5.087 4.320 0.013 0.000 0.269 402 A C 0.660 178.257 177.584 0.023 0.000 1.094 402 A CA 0.703 52.745 52.037 0.008 0.000 0.807 402 A CB 0.650 19.648 19.000 -0.002 0.000 1.047 402 A HN 0.776 nan 8.150 nan 0.000 0.487 403 T N 2.821 117.393 114.554 0.029 0.000 2.781 403 T HA 0.232 4.590 4.350 0.013 0.000 0.305 403 T C -0.015 174.714 174.700 0.048 0.000 1.001 403 T CA -0.245 61.879 62.100 0.040 0.000 0.950 403 T CB 0.619 69.511 68.868 0.040 0.000 0.955 403 T HN 0.636 nan 8.240 nan 0.000 0.471 404 Q N 3.904 123.737 119.800 0.054 0.000 2.293 404 Q HA 0.326 4.673 4.340 0.013 0.000 0.263 404 Q C -0.311 175.722 176.000 0.055 0.000 1.002 404 Q CA -0.240 55.597 55.803 0.056 0.000 0.910 404 Q CB 0.688 29.487 28.738 0.102 0.000 1.185 404 Q HN 0.655 nan 8.270 nan 0.000 0.401 405 V N 1.171 121.110 119.914 0.042 0.000 2.919 405 V HA 0.697 4.824 4.120 0.013 0.000 0.316 405 V C 0.198 176.310 176.094 0.031 0.000 1.077 405 V CA -0.735 61.602 62.300 0.061 0.000 0.977 405 V CB 1.422 33.314 31.823 0.115 0.000 1.039 405 V HN 0.844 nan 8.190 nan 0.000 0.441 406 S N 1.075 116.811 115.700 0.061 0.000 2.617 406 S HA 0.092 4.569 4.470 0.013 0.000 0.259 406 S C 1.305 175.939 174.600 0.057 0.000 1.301 406 S CA 0.422 58.660 58.200 0.064 0.000 0.984 406 S CB 0.785 64.040 63.200 0.091 0.000 0.954 406 S HN 1.378 nan 8.310 nan 0.000 0.572 407 C N 1.362 120.692 119.300 0.050 0.000 2.413 407 C HA -0.110 4.358 4.460 0.013 0.000 0.278 407 C C 3.303 178.344 174.990 0.085 0.000 1.224 407 C CA 1.911 60.960 59.018 0.051 0.000 1.732 407 C CB -2.073 25.693 27.740 0.043 0.000 2.050 407 C HN 1.077 nan 8.230 nan 0.000 0.463 408 S N 0.653 116.387 115.700 0.056 0.000 2.382 408 S HA -0.011 4.467 4.470 0.013 0.000 0.228 408 S C 2.091 176.715 174.600 0.040 0.000 1.027 408 S CA 1.784 60.002 58.200 0.030 0.000 0.991 408 S CB -1.262 61.944 63.200 0.010 0.000 0.823 408 S HN 0.797 nan 8.310 nan 0.000 0.469 409 G N 0.631 109.470 108.800 0.065 0.000 2.442 409 G HA2 -0.172 3.795 3.960 0.013 0.000 0.219 409 G HA3 -0.172 3.795 3.960 0.013 0.000 0.219 409 G C 1.173 176.136 174.900 0.105 0.000 1.141 409 G CA 0.854 45.996 45.100 0.071 0.000 0.763 409 G HN 0.519 nan 8.290 nan 0.000 0.554 410 F N 2.487 122.421 119.950 -0.026 0.000 2.186 410 F HA 0.086 4.620 4.527 0.013 0.000 0.299 410 F C 2.558 178.337 175.800 -0.034 0.000 1.090 410 F CA 1.072 59.053 58.000 -0.031 0.000 1.307 410 F CB -0.543 38.433 39.000 -0.041 0.000 1.019 410 F HN 0.117 nan 8.300 nan 0.000 0.489 411 G N -0.160 108.611 108.800 -0.049 0.000 2.476 411 G HA2 -0.284 3.684 3.960 0.013 0.000 0.218 411 G HA3 -0.284 3.684 3.960 0.013 0.000 0.218 411 G C 1.525 176.331 174.900 -0.158 0.000 1.164 411 G CA 0.832 45.851 45.100 -0.135 0.000 0.768 411 G HN 0.304 nan 8.290 nan 0.000 0.560 412 Q N 0.153 119.895 119.800 -0.096 0.000 2.084 412 Q HA -0.032 4.316 4.340 0.013 0.000 0.202 412 Q C 3.009 178.943 176.000 -0.110 0.000 0.978 412 Q CA 0.932 56.686 55.803 -0.082 0.000 0.844 412 Q CB -0.936 27.779 28.738 -0.039 0.000 0.898 412 Q HN 0.405 nan 8.270 nan 0.000 0.426 413 V N 1.238 121.070 119.914 -0.136 0.000 2.287 413 V HA -0.258 3.870 4.120 0.013 0.000 0.248 413 V C 2.453 178.405 176.094 -0.238 0.000 1.053 413 V CA 1.465 63.673 62.300 -0.154 0.000 1.027 413 V CB -0.678 31.078 31.823 -0.112 0.000 0.646 413 V HN 0.248 nan 8.190 nan 0.000 0.447 414 L N -0.729 120.258 121.223 -0.394 0.000 2.012 414 L HA -0.205 4.143 4.340 0.013 0.000 0.210 414 L C 2.363 179.117 176.870 -0.193 0.000 1.073 414 L CA 1.805 56.433 54.840 -0.354 0.000 0.748 414 L CB -0.525 41.268 42.059 -0.444 0.000 0.891 414 L HN 0.254 nan 8.230 nan 0.000 0.431 415 I N -0.389 120.086 120.570 -0.158 0.000 2.226 415 I HA -0.289 3.889 4.170 0.013 0.000 0.245 415 I C 2.444 178.512 176.117 -0.082 0.000 1.100 415 I CA 1.331 62.571 61.300 -0.101 0.000 1.374 415 I CB -0.344 37.606 38.000 -0.082 0.000 1.057 415 I HN 0.271 nan 8.210 nan 0.000 0.413 416 E N 0.770 120.920 120.200 -0.083 0.000 2.097 416 E HA -0.217 4.141 4.350 0.013 0.000 0.196 416 E C 1.336 177.899 176.600 -0.061 0.000 1.000 416 E CA 1.138 57.500 56.400 -0.063 0.000 0.804 416 E CB -0.171 29.495 29.700 -0.056 0.000 0.740 416 E HN 0.440 nan 8.360 nan 0.000 0.454 417 N N -0.051 118.602 118.700 -0.078 0.000 2.434 417 N HA 0.031 4.779 4.740 0.013 0.000 0.196 417 N C 0.950 176.424 175.510 -0.060 0.000 1.183 417 N CA 0.443 53.453 53.050 -0.067 0.000 0.849 417 N CB 0.222 38.663 38.487 -0.077 0.000 0.992 417 N HN 0.269 nan 8.380 nan 0.000 0.460 418 M N -0.284 119.279 119.600 -0.061 0.000 2.541 418 M HA 0.053 4.541 4.480 0.013 0.000 0.252 418 M C 0.240 176.512 176.300 -0.047 0.000 1.125 418 M CA 0.447 55.715 55.300 -0.053 0.000 1.091 418 M CB 0.315 32.882 32.600 -0.056 0.000 1.420 418 M HN -0.104 nan 8.290 nan 0.000 0.486 419 E N 0.000 120.174 120.200 -0.043 0.000 2.725 419 E HA 0.000 4.358 4.350 0.013 0.000 0.291 419 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 419 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 419 E HN 0.000 nan 8.360 nan 0.000 0.440