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 2flq_1_A DATA FIRST_RESID 10 DATA SEQUENCE RQHDEQLMTK AEQFIIASYR ELGKSEQEIK RRVNEIRWEV EQTGTYRHTY DATA SEQUENCE EELSYGAKMA WRHSNRCIGR LFWQSLHVID AREAVTEEEV FSYLFHHIEV DATA SEQUENCE ATNGGKIRPT ITIFRPNGEV RIWNHQLIRY AGYETEEGII GDSSSLTFTR DATA SEQUENCE ACEQLGWKGE KTPFDVLPLV IQVGGQKPVW TPIPKELVLE VPIEHPEFPW DATA SEQUENCE FRDLQLKWYA VPIISDMCLE IGGIRYMAAP FNGWYMGTEI GARNFADDYR DATA SEQUENCE YNMLPKVASC MGLDTNSNAS LWKDKALVEL NIAVLYSYKK AGVSIVDHHT DATA SEQUENCE AARQFQLFEQ QEKAAGRHVT GDWTWLIPPL SPATTHIFHR SYDNTMMLPN DATA SEQUENCE FFYQDRPYE 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.320 176.300 0.034 0.000 0.893 10 R CA 0.000 56.116 56.100 0.027 0.000 0.921 10 R CB 0.000 30.319 30.300 0.032 0.000 0.687 11 Q N 0.322 120.151 119.800 0.049 0.000 2.139 11 Q HA 0.129 4.470 4.340 0.001 0.000 0.219 11 Q C 0.585 176.616 176.000 0.052 0.000 0.805 11 Q CA -0.051 55.774 55.803 0.037 0.000 1.024 11 Q CB 0.549 29.299 28.738 0.021 0.000 1.163 11 Q HN 0.602 nan 8.270 nan 0.000 0.485 12 H N -0.059 119.004 119.070 -0.011 0.000 2.476 12 H HA 0.046 4.602 4.556 0.001 0.000 0.292 12 H C 0.401 175.723 175.328 -0.010 0.000 1.019 12 H CA 1.099 57.139 56.048 -0.013 0.000 1.330 12 H CB 0.888 30.641 29.762 -0.015 0.000 1.451 12 H HN 0.293 nan 8.280 nan 0.000 0.535 13 D N 0.461 120.962 120.400 0.169 0.000 2.347 13 D HA -0.075 4.566 4.640 0.001 0.000 0.213 13 D C 1.767 178.079 176.300 0.021 0.000 0.985 13 D CA 0.328 54.390 54.000 0.104 0.000 0.879 13 D CB 0.318 41.167 40.800 0.081 0.000 0.919 13 D HN 0.550 nan 8.370 nan 0.000 0.526 14 E N 0.585 120.788 120.200 0.005 0.000 2.075 14 E HA -0.071 4.279 4.350 0.001 0.000 0.190 14 E C 1.980 178.557 176.600 -0.038 0.000 0.969 14 E CA 0.344 56.735 56.400 -0.015 0.000 0.815 14 E CB 0.329 30.024 29.700 -0.008 0.000 0.776 14 E HN 0.077 nan 8.360 nan 0.000 0.457 15 Q N 0.230 119.993 119.800 -0.062 0.000 1.941 15 Q HA -0.158 4.182 4.340 0.001 0.000 0.201 15 Q C 2.388 178.330 176.000 -0.096 0.000 0.982 15 Q CA 1.343 57.095 55.803 -0.085 0.000 0.839 15 Q CB -0.255 28.411 28.738 -0.119 0.000 0.904 15 Q HN 0.285 nan 8.270 nan 0.000 0.427 16 L N 0.640 121.770 121.223 -0.155 0.000 2.123 16 L HA -0.290 4.051 4.340 0.001 0.000 0.217 16 L C 2.173 179.016 176.870 -0.044 0.000 1.081 16 L CA 1.890 56.668 54.840 -0.104 0.000 0.772 16 L CB -0.546 41.459 42.059 -0.090 0.000 0.890 16 L HN 0.370 nan 8.230 nan 0.000 0.437 17 M N -1.114 118.451 119.600 -0.057 0.000 2.086 17 M HA -0.171 4.310 4.480 0.001 0.000 0.261 17 M C 2.226 178.486 176.300 -0.068 0.000 1.067 17 M CA 2.320 57.570 55.300 -0.083 0.000 1.116 17 M CB -1.170 31.390 32.600 -0.066 0.000 1.348 17 M HN 0.383 nan 8.290 nan 0.000 0.407 18 T N 1.400 115.927 114.554 -0.045 0.000 2.622 18 T HA -0.159 4.191 4.350 0.001 0.000 0.266 18 T C 1.767 176.467 174.700 -0.001 0.000 1.047 18 T CA 1.619 63.704 62.100 -0.026 0.000 1.159 18 T CB -0.145 68.709 68.868 -0.023 0.000 0.863 18 T HN 0.335 nan 8.240 nan 0.000 0.422 19 K N 1.812 122.215 120.400 0.003 0.000 2.089 19 K HA -0.106 4.214 4.320 0.001 0.000 0.210 19 K C 2.564 179.229 176.600 0.108 0.000 1.048 19 K CA 1.559 57.872 56.287 0.043 0.000 0.926 19 K CB -0.831 31.677 32.500 0.013 0.000 0.714 19 K HN 0.401 nan 8.250 nan 0.000 0.448 20 A N 2.058 124.923 122.820 0.076 0.000 1.877 20 A HA -0.195 4.126 4.320 0.001 0.000 0.216 20 A C 2.235 179.873 177.584 0.089 0.000 1.186 20 A CA 1.468 53.563 52.037 0.098 0.000 0.620 20 A CB -0.413 18.433 19.000 -0.257 0.000 0.822 20 A HN 0.322 nan 8.150 nan 0.000 0.443 21 E N -0.247 119.949 120.200 -0.006 0.000 2.085 21 E HA -0.225 4.126 4.350 0.001 0.000 0.194 21 E C 2.155 178.765 176.600 0.016 0.000 0.994 21 E CA 1.544 57.928 56.400 -0.026 0.000 0.801 21 E CB -0.155 29.519 29.700 -0.044 0.000 0.743 21 E HN 0.781 nan 8.360 nan 0.000 0.453 22 Q N -0.892 118.946 119.800 0.063 0.000 2.311 22 Q HA -0.087 4.253 4.340 0.001 0.000 0.203 22 Q C 1.861 177.951 176.000 0.150 0.000 0.954 22 Q CA 0.502 56.352 55.803 0.079 0.000 0.885 22 Q CB -0.074 28.709 28.738 0.076 0.000 0.963 22 Q HN 0.203 nan 8.270 nan 0.000 0.471 23 F N 1.796 121.777 119.950 0.051 0.000 2.022 23 F HA -0.199 4.329 4.527 0.001 0.000 0.293 23 F C 1.847 177.701 175.800 0.090 0.000 1.142 23 F CA 1.025 59.087 58.000 0.104 0.000 1.177 23 F CB -0.344 38.754 39.000 0.163 0.000 0.982 23 F HN -0.084 nan 8.300 nan 0.000 0.473 24 I N 0.956 121.464 120.570 -0.104 0.000 2.300 24 I HA -0.333 3.837 4.170 0.001 0.000 0.252 24 I C 2.681 178.627 176.117 -0.284 0.000 1.119 24 I CA 1.551 62.620 61.300 -0.385 0.000 1.384 24 I CB -1.550 36.200 38.000 -0.416 0.000 1.062 24 I HN 0.385 nan 8.210 nan 0.000 0.426 25 I N 0.681 121.170 120.570 -0.135 0.000 2.142 25 I HA -0.280 3.891 4.170 0.001 0.000 0.240 25 I C 2.560 178.661 176.117 -0.027 0.000 1.078 25 I CA 1.762 63.021 61.300 -0.067 0.000 1.343 25 I CB 0.010 37.993 38.000 -0.029 0.000 1.046 25 I HN 0.153 nan 8.210 nan 0.000 0.405 26 A N -0.574 122.240 122.820 -0.010 0.000 1.970 26 A HA -0.091 4.229 4.320 0.001 0.000 0.216 26 A C 2.322 179.917 177.584 0.018 0.000 1.170 26 A CA 1.450 53.506 52.037 0.032 0.000 0.645 26 A CB -0.615 18.436 19.000 0.084 0.000 0.816 26 A HN 0.491 nan 8.150 nan 0.000 0.447 27 S N -0.570 115.075 115.700 -0.092 0.000 2.363 27 S HA -0.187 4.284 4.470 0.001 0.000 0.218 27 S C 1.841 176.408 174.600 -0.055 0.000 1.035 27 S CA 1.730 59.841 58.200 -0.149 0.000 1.043 27 S CB -0.716 62.101 63.200 -0.639 0.000 0.986 27 S HN 0.597 nan 8.310 nan 0.000 0.423 28 Y N 1.582 121.732 120.300 -0.251 0.000 2.207 28 Y HA -0.038 4.512 4.550 0.001 0.000 0.287 28 Y C 2.596 178.404 175.900 -0.153 0.000 1.156 28 Y CA 0.850 58.837 58.100 -0.187 0.000 1.182 28 Y CB -0.573 37.813 38.460 -0.123 0.000 0.979 28 Y HN 0.154 nan 8.280 nan 0.000 0.521 29 R N 0.533 121.062 120.500 0.047 0.000 2.115 29 R HA -0.135 4.205 4.340 0.001 0.000 0.230 29 R C 1.774 178.063 176.300 -0.020 0.000 1.111 29 R CA 1.531 57.638 56.100 0.011 0.000 0.976 29 R CB -0.036 30.275 30.300 0.019 0.000 0.870 29 R HN 0.419 nan 8.270 nan 0.000 0.445 30 E N 0.033 120.211 120.200 -0.037 0.000 2.216 30 E HA -0.082 4.269 4.350 0.001 0.000 0.192 30 E C 1.653 178.171 176.600 -0.137 0.000 0.988 30 E CA 0.317 56.705 56.400 -0.020 0.000 0.834 30 E CB 0.171 29.936 29.700 0.107 0.000 0.772 30 E HN 0.279 nan 8.360 nan 0.000 0.479 31 L N 0.226 121.279 121.223 -0.284 0.000 2.456 31 L HA -0.014 4.327 4.340 0.001 0.000 0.224 31 L C 1.162 177.920 176.870 -0.186 0.000 1.148 31 L CA 1.209 55.843 54.840 -0.344 0.000 0.825 31 L CB -1.110 40.681 42.059 -0.447 0.000 0.937 31 L HN 0.299 nan 8.230 nan 0.000 0.450 32 G N 0.478 109.208 108.800 -0.116 0.000 2.298 32 G HA2 -0.276 3.685 3.960 0.001 0.000 0.287 32 G HA3 -0.276 3.685 3.960 0.001 0.000 0.287 32 G C 0.981 175.836 174.900 -0.076 0.000 1.075 32 G CA 0.405 45.463 45.100 -0.071 0.000 0.960 32 G HN 0.220 nan 8.290 nan 0.000 0.502 33 K N -0.004 120.348 120.400 -0.079 0.000 2.027 33 K HA 0.422 4.742 4.320 0.001 0.000 0.215 33 K C 1.572 178.164 176.600 -0.014 0.000 1.027 33 K CA 1.409 57.653 56.287 -0.071 0.000 0.967 33 K CB -0.345 32.103 32.500 -0.086 0.000 0.867 33 K HN 1.234 nan 8.250 nan 0.000 0.449 34 S N -1.342 114.376 115.700 0.030 0.000 2.654 34 S HA 0.240 4.711 4.470 0.001 0.000 0.267 34 S C 0.032 174.659 174.600 0.044 0.000 1.151 34 S CA -0.782 57.435 58.200 0.029 0.000 0.873 34 S CB 1.039 64.255 63.200 0.026 0.000 1.181 34 S HN 0.160 nan 8.310 nan 0.000 0.489 35 E N -0.092 120.125 120.200 0.028 0.000 2.413 35 E HA 0.144 4.495 4.350 0.001 0.000 0.203 35 E C 1.625 178.235 176.600 0.017 0.000 0.957 35 E CA 0.534 56.946 56.400 0.019 0.000 0.950 35 E CB 0.042 29.747 29.700 0.008 0.000 0.957 35 E HN 0.607 nan 8.360 nan 0.000 0.497 36 Q N 1.236 121.050 119.800 0.023 0.000 2.033 36 Q HA -0.062 4.278 4.340 0.001 0.000 0.196 36 Q C 1.869 177.889 176.000 0.034 0.000 0.970 36 Q CA 1.190 57.005 55.803 0.021 0.000 0.828 36 Q CB 0.008 28.757 28.738 0.019 0.000 0.895 36 Q HN -0.061 nan 8.270 nan 0.000 0.440 37 E N 0.010 120.248 120.200 0.064 0.000 2.463 37 E HA -0.106 4.244 4.350 0.001 0.000 0.201 37 E C 1.618 178.290 176.600 0.119 0.000 1.045 37 E CA 0.464 56.931 56.400 0.112 0.000 0.872 37 E CB -0.021 29.770 29.700 0.152 0.000 0.797 37 E HN 0.502 nan 8.360 nan 0.000 0.538 38 I N 0.030 120.629 120.570 0.048 0.000 2.296 38 I HA -0.223 3.947 4.170 0.001 0.000 0.242 38 I C 2.252 178.306 176.117 -0.105 0.000 1.087 38 I CA 0.804 62.053 61.300 -0.085 0.000 1.393 38 I CB -0.089 37.875 38.000 -0.060 0.000 1.093 38 I HN -0.033 nan 8.210 nan 0.000 0.421 39 K N 0.385 120.755 120.400 -0.050 0.000 2.097 39 K HA -0.196 4.125 4.320 0.001 0.000 0.205 39 K C 2.197 178.775 176.600 -0.037 0.000 1.050 39 K CA 1.013 57.271 56.287 -0.047 0.000 0.938 39 K CB -0.151 32.332 32.500 -0.028 0.000 0.718 39 K HN 0.022 nan 8.250 nan 0.000 0.442 40 R N 1.573 122.066 120.500 -0.012 0.000 2.091 40 R HA -0.148 4.193 4.340 0.001 0.000 0.238 40 R C 2.142 178.442 176.300 -0.000 0.000 1.136 40 R CA 1.629 57.734 56.100 0.007 0.000 0.959 40 R CB -0.230 30.092 30.300 0.036 0.000 0.856 40 R HN -0.067 nan 8.270 nan 0.000 0.437 41 R N -0.457 120.031 120.500 -0.020 0.000 2.075 41 R HA 0.051 4.391 4.340 0.001 0.000 0.226 41 R C 2.022 178.265 176.300 -0.094 0.000 1.114 41 R CA 1.578 57.652 56.100 -0.043 0.000 0.972 41 R CB -0.633 29.590 30.300 -0.129 0.000 0.869 41 R HN 0.170 nan 8.270 nan 0.000 0.437 42 V N 1.206 121.041 119.914 -0.132 0.000 2.490 42 V HA -0.241 3.879 4.120 0.001 0.000 0.250 42 V C 2.431 178.461 176.094 -0.106 0.000 1.061 42 V CA 2.105 64.321 62.300 -0.139 0.000 1.064 42 V CB -1.705 30.043 31.823 -0.125 0.000 0.670 42 V HN 0.690 nan 8.190 nan 0.000 0.461 43 N N 0.478 119.137 118.700 -0.068 0.000 2.028 43 N HA -0.281 4.459 4.740 0.001 0.000 0.194 43 N C 1.841 177.326 175.510 -0.041 0.000 1.050 43 N CA 1.914 54.936 53.050 -0.046 0.000 0.848 43 N CB -0.807 37.665 38.487 -0.025 0.000 1.038 43 N HN 0.706 nan 8.380 nan 0.000 0.423 44 E N 0.152 120.339 120.200 -0.022 0.000 2.147 44 E HA -0.162 4.188 4.350 0.001 0.000 0.199 44 E C 1.993 178.581 176.600 -0.019 0.000 1.005 44 E CA 1.414 57.814 56.400 -0.001 0.000 0.810 44 E CB -0.362 29.357 29.700 0.032 0.000 0.736 44 E HN 0.774 nan 8.360 nan 0.000 0.460 45 I N 0.290 120.812 120.570 -0.079 0.000 2.353 45 I HA -0.198 3.972 4.170 0.001 0.000 0.248 45 I C 2.706 178.725 176.117 -0.163 0.000 1.119 45 I CA 0.779 61.967 61.300 -0.187 0.000 1.417 45 I CB -0.281 37.457 38.000 -0.437 0.000 1.078 45 I HN 0.023 nan 8.210 nan 0.000 0.421 46 R N 0.800 121.228 120.500 -0.120 0.000 2.062 46 R HA -0.211 4.130 4.340 0.001 0.000 0.229 46 R C 2.650 178.923 176.300 -0.044 0.000 1.128 46 R CA 2.201 58.251 56.100 -0.084 0.000 0.960 46 R CB -0.610 29.650 30.300 -0.067 0.000 0.855 46 R HN 0.533 nan 8.270 nan 0.000 0.432 47 W N 1.437 122.718 121.300 -0.031 0.000 2.335 47 W HA -0.233 4.427 4.660 0.001 0.000 0.311 47 W C 1.918 178.437 176.519 -0.000 0.000 1.213 47 W CA 1.670 59.008 57.345 -0.012 0.000 1.274 47 W CB -0.821 28.636 29.460 -0.005 0.000 1.148 47 W HN 0.431 nan 8.180 nan 0.000 0.498 48 E N -0.222 119.982 120.200 0.007 0.000 2.072 48 E HA -0.171 4.180 4.350 0.001 0.000 0.191 48 E C 2.012 178.636 176.600 0.039 0.000 0.985 48 E CA 1.874 58.294 56.400 0.033 0.000 0.801 48 E CB -0.382 29.358 29.700 0.066 0.000 0.750 48 E HN 0.258 nan 8.360 nan 0.000 0.452 49 V N 1.476 121.405 119.914 0.026 0.000 2.720 49 V HA -0.189 3.932 4.120 0.001 0.000 0.256 49 V C 2.231 178.341 176.094 0.027 0.000 1.082 49 V CA 1.717 64.042 62.300 0.042 0.000 1.101 49 V CB -0.436 31.393 31.823 0.010 0.000 0.693 49 V HN 0.288 nan 8.190 nan 0.000 0.479 50 E N -0.216 119.990 120.200 0.011 0.000 2.024 50 E HA -0.146 4.205 4.350 0.001 0.000 0.190 50 E C 2.221 178.826 176.600 0.008 0.000 0.974 50 E CA 0.919 57.323 56.400 0.008 0.000 0.810 50 E CB -0.219 29.482 29.700 0.000 0.000 0.775 50 E HN 0.570 nan 8.360 nan 0.000 0.453 51 Q N 0.194 119.999 119.800 0.009 0.000 2.234 51 Q HA -0.118 4.223 4.340 0.001 0.000 0.206 51 Q C 1.739 177.744 176.000 0.009 0.000 0.980 51 Q CA 2.351 58.159 55.803 0.008 0.000 0.869 51 Q CB -0.019 28.725 28.738 0.010 0.000 0.912 51 Q HN 0.340 nan 8.270 nan 0.000 0.436 52 T N -6.768 107.794 114.554 0.014 0.000 2.959 52 T HA 0.392 4.743 4.350 0.001 0.000 0.254 52 T C 1.229 175.933 174.700 0.006 0.000 1.003 52 T CA 0.475 62.581 62.100 0.010 0.000 0.950 52 T CB 0.851 69.729 68.868 0.017 0.000 1.090 52 T HN 0.383 nan 8.240 nan 0.000 0.503 53 G N 0.214 109.023 108.800 0.015 0.000 2.175 53 G HA2 -0.089 3.871 3.960 0.001 0.000 0.244 53 G HA3 -0.089 3.871 3.960 0.001 0.000 0.244 53 G C 0.192 175.114 174.900 0.036 0.000 0.982 53 G CA 0.464 45.570 45.100 0.010 0.000 0.641 53 G HN 1.199 nan 8.290 nan 0.000 0.527 54 T N -1.452 113.142 114.554 0.066 0.000 2.686 54 T HA 0.592 4.942 4.350 0.001 0.000 0.308 54 T C -1.210 173.587 174.700 0.161 0.000 1.667 54 T CA 0.400 62.569 62.100 0.115 0.000 0.987 54 T CB 1.023 69.905 68.868 0.023 0.000 1.652 54 T HN 1.616 nan 8.240 nan 0.000 0.496 55 Y N 0.225 120.482 120.300 -0.072 0.000 2.773 55 Y HA 0.914 5.465 4.550 0.001 0.000 0.323 55 Y C -0.614 175.208 175.900 -0.131 0.000 1.183 55 Y CA -1.437 56.612 58.100 -0.084 0.000 1.144 55 Y CB 0.888 39.298 38.460 -0.084 0.000 1.340 55 Y HN 0.829 nan 8.280 nan 0.000 0.531 56 R N 0.549 120.905 120.500 -0.240 0.000 2.750 56 R HA 0.487 4.827 4.340 0.001 0.000 0.281 56 R C -1.116 175.041 176.300 -0.237 0.000 0.972 56 R CA -0.895 55.034 56.100 -0.285 0.000 0.912 56 R CB 1.934 32.206 30.300 -0.047 0.000 1.187 56 R HN 0.701 nan 8.270 nan 0.000 0.464 57 H N 0.723 119.775 119.070 -0.030 0.000 2.505 57 H HA 0.270 4.826 4.556 0.001 0.000 0.358 57 H C 0.451 175.865 175.328 0.144 0.000 1.304 57 H CA 0.006 56.115 56.048 0.102 0.000 1.393 57 H CB 1.684 31.506 29.762 0.100 0.000 1.591 57 H HN 0.745 nan 8.280 nan 0.000 0.595 58 T N -2.351 112.409 114.554 0.343 0.000 2.922 58 T HA 0.188 4.539 4.350 0.001 0.000 0.281 58 T C -0.363 174.463 174.700 0.209 0.000 1.005 58 T CA -0.774 61.477 62.100 0.251 0.000 0.982 58 T CB 0.841 69.853 68.868 0.241 0.000 1.158 58 T HN 0.504 nan 8.240 nan 0.000 0.566 59 Y N 1.308 121.667 120.300 0.098 0.000 2.888 59 Y HA 0.402 4.952 4.550 0.001 0.000 0.341 59 Y C 0.928 176.859 175.900 0.053 0.000 1.241 59 Y CA -0.624 57.511 58.100 0.058 0.000 1.440 59 Y CB -0.513 37.962 38.460 0.025 0.000 1.517 59 Y HN 1.035 nan 8.280 nan 0.000 0.518 60 E N -0.095 120.122 120.200 0.029 0.000 1.570 60 E HA -0.048 4.302 4.350 0.001 0.000 0.194 60 E C 0.234 176.891 176.600 0.095 0.000 0.858 60 E CA 0.244 56.678 56.400 0.057 0.000 1.097 60 E CB -0.415 29.312 29.700 0.046 0.000 3.858 60 E HN 0.441 nan 8.360 nan 0.000 0.680 61 E N 1.000 121.277 120.200 0.128 0.000 2.094 61 E HA 0.260 4.611 4.350 0.001 0.000 0.193 61 E C 1.860 178.528 176.600 0.113 0.000 0.950 61 E CA 0.681 57.256 56.400 0.291 0.000 0.842 61 E CB 0.297 30.257 29.700 0.433 0.000 0.816 61 E HN 0.253 nan 8.360 nan 0.000 0.465 62 L N 0.496 121.639 121.223 -0.134 0.000 2.044 62 L HA -0.121 4.219 4.340 0.001 0.000 0.205 62 L C 2.640 179.323 176.870 -0.312 0.000 1.075 62 L CA 1.204 55.847 54.840 -0.327 0.000 0.747 62 L CB -0.621 41.192 42.059 -0.410 0.000 0.903 62 L HN 0.233 nan 8.230 nan 0.000 0.435 63 S N -0.061 115.353 115.700 -0.477 0.000 2.414 63 S HA -0.347 4.123 4.470 0.001 0.000 0.225 63 S C 2.086 176.636 174.600 -0.083 0.000 1.041 63 S CA 1.898 59.854 58.200 -0.406 0.000 1.114 63 S CB -0.716 62.199 63.200 -0.475 0.000 1.064 63 S HN 0.442 nan 8.310 nan 0.000 0.420 64 Y N 1.722 121.977 120.300 -0.074 0.000 2.352 64 Y HA 0.107 4.658 4.550 0.001 0.000 0.292 64 Y C 2.370 178.336 175.900 0.109 0.000 1.136 64 Y CA 1.298 59.416 58.100 0.030 0.000 1.227 64 Y CB -0.814 37.664 38.460 0.031 0.000 0.991 64 Y HN 0.409 nan 8.280 nan 0.000 0.545 65 G N -0.504 108.417 108.800 0.201 0.000 2.422 65 G HA2 -0.200 3.760 3.960 0.001 0.000 0.218 65 G HA3 -0.200 3.760 3.960 0.001 0.000 0.218 65 G C 1.756 176.645 174.900 -0.019 0.000 1.140 65 G CA 0.698 45.931 45.100 0.222 0.000 0.775 65 G HN 0.539 nan 8.290 nan 0.000 0.545 66 A N 1.369 124.139 122.820 -0.082 0.000 1.873 66 A HA 0.034 4.355 4.320 0.001 0.000 0.215 66 A C 2.280 179.875 177.584 0.018 0.000 1.186 66 A CA 1.797 53.791 52.037 -0.073 0.000 0.616 66 A CB -0.329 18.638 19.000 -0.055 0.000 0.823 66 A HN 0.369 nan 8.150 nan 0.000 0.442 67 K N -0.599 119.814 120.400 0.022 0.000 2.209 67 K HA -0.038 4.283 4.320 0.001 0.000 0.204 67 K C 1.929 178.599 176.600 0.118 0.000 1.048 67 K CA 1.478 57.843 56.287 0.129 0.000 0.940 67 K CB -0.281 32.199 32.500 -0.033 0.000 0.729 67 K HN 0.466 nan 8.250 nan 0.000 0.451 68 M N 0.265 119.798 119.600 -0.111 0.000 2.319 68 M HA -0.041 4.440 4.480 0.001 0.000 0.265 68 M C 2.345 178.497 176.300 -0.247 0.000 1.068 68 M CA 0.983 56.121 55.300 -0.270 0.000 1.118 68 M CB -0.195 32.335 32.600 -0.117 0.000 1.395 68 M HN 0.234 nan 8.290 nan 0.000 0.435 69 A N -0.465 122.284 122.820 -0.117 0.000 1.968 69 A HA -0.182 4.138 4.320 0.001 0.000 0.217 69 A C 1.830 179.381 177.584 -0.055 0.000 1.169 69 A CA 0.953 52.871 52.037 -0.199 0.000 0.638 69 A CB -0.846 17.800 19.000 -0.589 0.000 0.812 69 A HN 0.728 nan 8.150 nan 0.000 0.446 70 W N 0.924 122.141 121.300 -0.139 0.000 2.453 70 W HA 0.001 4.662 4.660 0.001 0.000 0.289 70 W C 2.184 178.617 176.519 -0.144 0.000 1.215 70 W CA 1.107 58.418 57.345 -0.057 0.000 1.297 70 W CB -0.528 28.925 29.460 -0.013 0.000 1.113 70 W HN 0.332 nan 8.180 nan 0.000 0.551 71 R N -0.655 119.729 120.500 -0.193 0.000 2.096 71 R HA -0.169 4.172 4.340 0.001 0.000 0.235 71 R C 1.692 177.818 176.300 -0.290 0.000 1.127 71 R CA 1.872 57.649 56.100 -0.538 0.000 0.968 71 R CB -0.750 28.895 30.300 -1.091 0.000 0.861 71 R HN 0.295 nan 8.270 nan 0.000 0.440 72 H N -0.783 118.205 119.070 -0.135 0.000 2.547 72 H HA 0.146 4.702 4.556 0.001 0.000 0.274 72 H C -0.234 175.041 175.328 -0.087 0.000 1.024 72 H CA -0.445 55.540 56.048 -0.104 0.000 1.155 72 H CB 0.461 30.162 29.762 -0.102 0.000 1.344 72 H HN 0.004 nan 8.280 nan 0.000 0.598 73 S N 1.785 117.517 115.700 0.054 0.000 2.701 73 S HA -0.005 4.466 4.470 0.001 0.000 0.317 73 S C 0.997 175.567 174.600 -0.050 0.000 1.149 73 S CA -0.561 57.641 58.200 0.004 0.000 1.052 73 S CB 0.173 63.420 63.200 0.080 0.000 1.257 73 S HN 0.481 nan 8.310 nan 0.000 0.532 74 N N 3.465 122.115 118.700 -0.083 0.000 2.094 74 N HA -0.143 4.597 4.740 0.001 0.000 0.191 74 N C 1.198 176.636 175.510 -0.120 0.000 1.023 74 N CA 1.212 54.216 53.050 -0.077 0.000 0.857 74 N CB -0.041 38.396 38.487 -0.083 0.000 1.013 74 N HN 0.531 nan 8.380 nan 0.000 0.426 75 R N -0.430 119.962 120.500 -0.180 0.000 2.325 75 R HA 0.127 4.467 4.340 0.001 0.000 0.214 75 R C 0.038 176.298 176.300 -0.067 0.000 0.961 75 R CA -0.143 55.867 56.100 -0.150 0.000 1.086 75 R CB -0.129 29.894 30.300 -0.462 0.000 1.037 75 R HN 0.110 nan 8.270 nan 0.000 0.493 76 C N -0.033 119.188 119.300 -0.132 0.000 2.329 76 C HA 0.352 4.813 4.460 0.001 0.000 0.329 76 C C 1.706 176.484 174.990 -0.354 0.000 1.275 76 C CA -0.914 58.022 59.018 -0.137 0.000 1.726 76 C CB 0.159 27.884 27.740 -0.026 0.000 2.291 76 C HN 0.552 nan 8.230 nan 0.000 0.514 77 I N 3.837 124.187 120.570 -0.367 0.000 2.703 77 I HA 0.227 4.398 4.170 0.001 0.000 0.259 77 I C 1.639 177.553 176.117 -0.339 0.000 1.151 77 I CA 0.896 61.809 61.300 -0.645 0.000 1.470 77 I CB 0.075 37.838 38.000 -0.395 0.000 1.112 77 I HN 0.880 nan 8.210 nan 0.000 0.437 78 G N 0.956 109.699 108.800 -0.096 0.000 3.939 78 G HA2 0.175 4.135 3.960 0.001 0.000 0.268 78 G HA3 0.175 4.135 3.960 0.001 0.000 0.268 78 G C 0.763 175.685 174.900 0.036 0.000 1.172 78 G CA -0.412 44.726 45.100 0.063 0.000 1.614 78 G HN 0.261 nan 8.290 nan 0.000 0.639 79 R N 0.007 120.322 120.500 -0.307 0.000 2.297 79 R HA 0.120 4.460 4.340 0.001 0.000 0.197 79 R C 2.143 177.965 176.300 -0.796 0.000 0.943 79 R CA -0.372 55.264 56.100 -0.774 0.000 1.038 79 R CB 0.037 29.590 30.300 -1.246 0.000 0.957 79 R HN 0.436 nan 8.270 nan 0.000 0.484 80 L N 0.817 121.727 121.223 -0.521 0.000 1.976 80 L HA -0.219 4.121 4.340 0.001 0.000 0.223 80 L C 0.922 177.568 176.870 -0.375 0.000 1.081 80 L CA 1.918 56.540 54.840 -0.364 0.000 0.784 80 L CB -0.410 41.200 42.059 -0.748 0.000 0.896 80 L HN 0.069 nan 8.230 nan 0.000 0.438 81 F N 0.119 119.978 119.950 -0.151 0.000 2.726 81 F HA -0.031 4.496 4.527 0.001 0.000 0.296 81 F C 1.527 176.937 175.800 -0.649 0.000 1.250 81 F CA -0.180 57.680 58.000 -0.234 0.000 1.434 81 F CB -1.454 37.539 39.000 -0.011 0.000 1.043 81 F HN 0.406 nan 8.300 nan 0.000 0.508 82 W N 0.507 121.278 121.300 -0.881 0.000 2.363 82 W HA -0.169 4.492 4.660 0.001 0.000 0.296 82 W C 1.147 177.428 176.519 -0.397 0.000 1.212 82 W CA 1.046 57.705 57.345 -1.143 0.000 1.260 82 W CB -1.123 27.779 29.460 -0.930 0.000 1.131 82 W HN 0.272 nan 8.180 nan 0.000 0.530 83 Q N 1.366 120.395 119.800 -1.285 0.000 2.230 83 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 83 Q C 2.203 177.992 176.000 -0.352 0.000 0.963 83 Q CA 1.964 57.164 55.803 -1.004 0.000 0.866 83 Q CB -0.367 27.712 28.738 -1.097 0.000 0.931 83 Q HN 0.307 nan 8.270 nan 0.000 0.452 84 S N 0.303 115.900 115.700 -0.171 0.000 2.851 84 S HA 0.074 4.545 4.470 0.001 0.000 0.227 84 S C 0.276 174.974 174.600 0.163 0.000 0.958 84 S CA -0.385 57.838 58.200 0.038 0.000 0.990 84 S CB -0.314 62.964 63.200 0.131 0.000 0.790 84 S HN 0.158 nan 8.310 nan 0.000 0.509 85 L N 2.824 124.157 121.223 0.184 0.000 2.313 85 L HA 0.382 4.723 4.340 0.001 0.000 0.282 85 L C -0.060 176.924 176.870 0.189 0.000 1.092 85 L CA -0.299 54.703 54.840 0.269 0.000 0.831 85 L CB 0.173 42.445 42.059 0.354 0.000 1.159 85 L HN 0.454 nan 8.230 nan 0.000 0.442 86 H N 4.132 123.254 119.070 0.086 0.000 2.934 86 H HA 0.457 5.013 4.556 0.001 0.000 0.273 86 H C -0.918 174.440 175.328 0.051 0.000 1.121 86 H CA -0.543 55.544 56.048 0.065 0.000 1.451 86 H CB 0.491 30.273 29.762 0.032 0.000 1.469 86 H HN 0.492 nan 8.280 nan 0.000 0.476 87 V N 7.304 127.216 119.914 -0.004 0.000 2.567 87 V HA 0.220 4.341 4.120 0.001 0.000 0.289 87 V C 0.401 176.546 176.094 0.084 0.000 1.049 87 V CA -0.615 61.701 62.300 0.027 0.000 0.969 87 V CB 1.374 33.151 31.823 -0.077 0.000 0.995 87 V HN 0.728 nan 8.190 nan 0.000 0.471 88 I N 2.838 123.468 120.570 0.099 0.000 2.465 88 I HA 0.338 4.508 4.170 0.001 0.000 0.291 88 I C -0.654 175.505 176.117 0.070 0.000 1.014 88 I CA -0.474 60.911 61.300 0.143 0.000 1.093 88 I CB 2.077 40.181 38.000 0.174 0.000 1.267 88 I HN 0.547 nan 8.210 nan 0.000 0.431 89 D N 6.000 126.491 120.400 0.151 0.000 2.441 89 D HA 0.329 4.969 4.640 0.001 0.000 0.221 89 D C 0.320 176.524 176.300 -0.160 0.000 1.156 89 D CA -0.037 53.989 54.000 0.044 0.000 0.896 89 D CB 1.475 42.404 40.800 0.214 0.000 1.028 89 D HN 0.640 nan 8.370 nan 0.000 0.509 90 A N 4.487 127.027 122.820 -0.467 0.000 2.460 90 A HA 0.122 4.443 4.320 0.001 0.000 0.258 90 A C 1.851 179.151 177.584 -0.472 0.000 1.300 90 A CA -0.274 51.180 52.037 -0.972 0.000 0.913 90 A CB 0.032 18.018 19.000 -1.690 0.000 1.031 90 A HN 0.492 nan 8.150 nan 0.000 0.512 91 R N -0.090 120.298 120.500 -0.186 0.000 2.096 91 R HA -0.119 4.221 4.340 0.001 0.000 0.235 91 R C 1.898 178.216 176.300 0.030 0.000 1.127 91 R CA 1.465 57.568 56.100 0.005 0.000 0.968 91 R CB -0.225 30.116 30.300 0.069 0.000 0.861 91 R HN 0.614 nan 8.270 nan 0.000 0.440 92 E N 1.138 121.345 120.200 0.011 0.000 2.505 92 E HA 0.199 4.549 4.350 0.001 0.000 0.197 92 E C 0.305 176.952 176.600 0.078 0.000 1.111 92 E CA 0.642 57.074 56.400 0.054 0.000 0.887 92 E CB -0.189 29.554 29.700 0.072 0.000 0.913 92 E HN 0.464 nan 8.360 nan 0.000 0.517 93 A N 0.259 123.122 122.820 0.072 0.000 2.320 93 A HA 0.555 4.876 4.320 0.001 0.000 0.287 93 A C 1.151 178.782 177.584 0.078 0.000 1.181 93 A CA 0.229 52.340 52.037 0.124 0.000 0.831 93 A CB 1.028 20.137 19.000 0.182 0.000 1.102 93 A HN 0.985 nan 8.150 nan 0.000 0.513 94 V N 0.185 120.131 119.914 0.053 0.000 3.426 94 V HA 0.223 4.344 4.120 0.001 0.000 0.279 94 V C 0.664 176.748 176.094 -0.017 0.000 1.544 94 V CA 0.882 63.190 62.300 0.014 0.000 1.017 94 V CB -0.664 31.171 31.823 0.019 0.000 0.821 94 V HN 0.927 nan 8.190 nan 0.000 0.432 95 T N -2.373 112.175 114.554 -0.011 0.000 2.925 95 T HA 0.515 4.866 4.350 0.001 0.000 0.285 95 T C 0.644 175.275 174.700 -0.114 0.000 1.021 95 T CA 0.021 62.094 62.100 -0.045 0.000 1.042 95 T CB 2.357 71.219 68.868 -0.010 0.000 1.037 95 T HN 0.255 nan 8.240 nan 0.000 0.481 96 E N 0.105 120.196 120.200 -0.181 0.000 2.153 96 E HA -0.154 4.197 4.350 0.001 0.000 0.194 96 E C 1.980 178.344 176.600 -0.393 0.000 0.988 96 E CA 0.846 57.016 56.400 -0.383 0.000 0.811 96 E CB 0.081 29.566 29.700 -0.357 0.000 0.746 96 E HN 0.805 nan 8.360 nan 0.000 0.466 97 E N 1.403 121.543 120.200 -0.100 0.000 2.031 97 E HA -0.253 4.097 4.350 0.001 0.000 0.193 97 E C 1.731 178.390 176.600 0.097 0.000 0.994 97 E CA 1.264 57.712 56.400 0.080 0.000 0.800 97 E CB 0.055 29.810 29.700 0.091 0.000 0.752 97 E HN 0.298 nan 8.360 nan 0.000 0.447 98 E N 0.120 120.362 120.200 0.069 0.000 2.049 98 E HA -0.193 4.158 4.350 0.001 0.000 0.198 98 E C 2.306 179.049 176.600 0.239 0.000 1.007 98 E CA 1.709 58.206 56.400 0.162 0.000 0.809 98 E CB -0.089 29.716 29.700 0.175 0.000 0.749 98 E HN 0.114 nan 8.360 nan 0.000 0.450 99 V N 1.079 121.027 119.914 0.057 0.000 2.231 99 V HA -0.321 3.800 4.120 0.001 0.000 0.250 99 V C 2.034 178.171 176.094 0.072 0.000 1.058 99 V CA 2.127 64.412 62.300 -0.024 0.000 1.022 99 V CB -0.771 30.803 31.823 -0.416 0.000 0.640 99 V HN 0.304 nan 8.190 nan 0.000 0.445 100 F N 1.164 121.067 119.950 -0.079 0.000 2.063 100 F HA -0.339 4.189 4.527 0.001 0.000 0.298 100 F C 2.875 178.488 175.800 -0.313 0.000 1.105 100 F CA 1.815 59.644 58.000 -0.285 0.000 1.215 100 F CB -0.638 38.250 39.000 -0.186 0.000 0.972 100 F HN 0.368 nan 8.300 nan 0.000 0.483 101 S N -0.466 115.373 115.700 0.232 0.000 2.370 101 S HA -0.287 4.183 4.470 0.001 0.000 0.226 101 S C 1.700 176.426 174.600 0.211 0.000 1.033 101 S CA 1.366 59.722 58.200 0.260 0.000 1.011 101 S CB -1.322 61.967 63.200 0.148 0.000 0.852 101 S HN 0.410 nan 8.310 nan 0.000 0.457 102 Y N 1.504 121.943 120.300 0.232 0.000 2.333 102 Y HA 0.140 4.691 4.550 0.001 0.000 0.290 102 Y C 2.259 178.353 175.900 0.324 0.000 1.144 102 Y CA 0.951 59.224 58.100 0.288 0.000 1.228 102 Y CB -0.289 38.373 38.460 0.337 0.000 0.985 102 Y HN 0.248 nan 8.280 nan 0.000 0.542 103 L N -2.121 119.313 121.223 0.352 0.000 2.240 103 L HA -0.154 4.187 4.340 0.001 0.000 0.211 103 L C 1.572 178.499 176.870 0.095 0.000 1.106 103 L CA 0.618 55.556 54.840 0.164 0.000 0.793 103 L CB -0.268 41.770 42.059 -0.036 0.000 0.927 103 L HN 0.155 nan 8.230 nan 0.000 0.446 104 F N -1.608 118.472 119.950 0.217 0.000 2.335 104 F HA -0.110 4.418 4.527 0.001 0.000 0.296 104 F C 2.531 178.422 175.800 0.152 0.000 1.091 104 F CA 0.814 58.893 58.000 0.132 0.000 1.399 104 F CB -0.798 38.261 39.000 0.098 0.000 1.067 104 F HN 0.157 nan 8.300 nan 0.000 0.520 105 H N -0.950 118.278 119.070 0.263 0.000 2.276 105 H HA -0.197 4.360 4.556 0.001 0.000 0.301 105 H C 2.444 177.875 175.328 0.171 0.000 1.073 105 H CA 1.929 58.074 56.048 0.160 0.000 1.311 105 H CB -0.474 29.341 29.762 0.088 0.000 1.379 105 H HN 0.120 nan 8.280 nan 0.000 0.494 106 H N 1.393 120.497 119.070 0.057 0.000 2.292 106 H HA -0.171 4.385 4.556 0.001 0.000 0.292 106 H C 2.563 177.840 175.328 -0.086 0.000 1.100 106 H CA 2.152 58.177 56.048 -0.039 0.000 1.238 106 H CB -0.523 29.274 29.762 0.057 0.000 1.355 106 H HN 0.428 nan 8.280 nan 0.000 0.484 107 I N 0.476 121.161 120.570 0.193 0.000 2.069 107 I HA -0.315 3.856 4.170 0.001 0.000 0.237 107 I C 2.644 178.781 176.117 0.033 0.000 1.053 107 I CA 1.708 63.057 61.300 0.081 0.000 1.311 107 I CB -0.524 37.522 38.000 0.078 0.000 1.030 107 I HN 0.338 nan 8.210 nan 0.000 0.398 108 E N 0.629 120.839 120.200 0.017 0.000 1.987 108 E HA -0.260 4.090 4.350 0.001 0.000 0.214 108 E C 2.128 178.665 176.600 -0.106 0.000 1.012 108 E CA 2.638 59.018 56.400 -0.034 0.000 0.881 108 E CB -0.188 29.501 29.700 -0.017 0.000 0.806 108 E HN 0.196 nan 8.360 nan 0.000 0.516 109 V N 1.124 120.886 119.914 -0.253 0.000 2.311 109 V HA -0.408 3.712 4.120 0.001 0.000 0.259 109 V C 2.251 178.225 176.094 -0.201 0.000 1.086 109 V CA 2.314 64.432 62.300 -0.303 0.000 1.078 109 V CB -1.136 30.351 31.823 -0.559 0.000 0.668 109 V HN 0.552 nan 8.190 nan 0.000 0.452 110 A N -0.638 122.104 122.820 -0.130 0.000 1.877 110 A HA -0.219 4.102 4.320 0.001 0.000 0.216 110 A C 2.377 179.958 177.584 -0.005 0.000 1.186 110 A CA 2.570 54.588 52.037 -0.032 0.000 0.620 110 A CB -1.003 18.067 19.000 0.117 0.000 0.822 110 A HN 0.540 nan 8.150 nan 0.000 0.443 111 T N -0.370 114.179 114.554 -0.007 0.000 2.643 111 T HA -0.132 4.219 4.350 0.001 0.000 0.264 111 T C 1.103 175.798 174.700 -0.007 0.000 1.045 111 T CA 1.611 63.714 62.100 0.005 0.000 1.155 111 T CB -0.398 68.469 68.868 -0.001 0.000 0.863 111 T HN 0.650 nan 8.240 nan 0.000 0.420 112 N N 0.382 119.063 118.700 -0.031 0.000 2.783 112 N HA -0.142 4.599 4.740 0.001 0.000 0.247 112 N C 0.547 176.042 175.510 -0.025 0.000 1.089 112 N CA 1.252 54.280 53.050 -0.037 0.000 0.690 112 N CB -1.675 36.788 38.487 -0.039 0.000 0.991 112 N HN 0.746 nan 8.380 nan 0.000 0.552 113 G N -1.010 107.778 108.800 -0.020 0.000 2.441 113 G HA2 0.146 4.106 3.960 0.001 0.000 0.298 113 G HA3 0.146 4.106 3.960 0.001 0.000 0.298 113 G C 1.499 176.387 174.900 -0.020 0.000 0.949 113 G CA 1.480 46.570 45.100 -0.018 0.000 1.072 113 G HN 1.826 nan 8.290 nan 0.000 0.512 114 G N -0.251 108.542 108.800 -0.012 0.000 1.929 114 G HA2 -0.105 3.856 3.960 0.001 0.000 0.219 114 G HA3 -0.105 3.856 3.960 0.001 0.000 0.219 114 G C 0.552 175.440 174.900 -0.019 0.000 2.200 114 G CA 0.265 45.356 45.100 -0.015 0.000 1.552 114 G HN 1.473 nan 8.290 nan 0.000 0.498 115 K N 2.657 123.031 120.400 -0.044 0.000 1.981 115 K HA 0.331 4.652 4.320 0.001 0.000 0.220 115 K C 0.487 177.063 176.600 -0.040 0.000 1.176 115 K CA -0.060 56.181 56.287 -0.076 0.000 1.181 115 K CB -0.411 32.036 32.500 -0.089 0.000 1.218 115 K HN 0.513 nan 8.250 nan 0.000 0.260 116 I N 2.131 122.703 120.570 0.003 0.000 2.989 116 I HA -0.163 4.007 4.170 0.001 0.000 0.311 116 I C 0.895 177.101 176.117 0.149 0.000 1.221 116 I CA 0.691 62.044 61.300 0.089 0.000 1.449 116 I CB 0.002 38.111 38.000 0.183 0.000 1.325 116 I HN 0.381 nan 8.210 nan 0.000 0.557 117 R N 7.302 127.864 120.500 0.104 0.000 2.346 117 R HA 0.382 4.722 4.340 0.001 0.000 0.311 117 R C -2.451 173.914 176.300 0.108 0.000 0.983 117 R CA -1.734 54.428 56.100 0.104 0.000 0.880 117 R CB 1.395 31.680 30.300 -0.024 0.000 1.100 117 R HN 0.234 nan 8.270 nan 0.000 0.453 118 P HA 0.067 nan 4.420 nan 0.000 0.279 118 P C -0.893 176.429 177.300 0.037 0.000 1.318 118 P CA 0.032 63.143 63.100 0.018 0.000 0.819 118 P CB 1.190 32.906 31.700 0.027 0.000 0.927 119 T N 3.307 117.860 114.554 -0.001 0.000 2.912 119 T HA 0.667 5.017 4.350 0.001 0.000 0.299 119 T C -1.190 173.519 174.700 0.015 0.000 1.052 119 T CA -0.875 61.218 62.100 -0.011 0.000 0.996 119 T CB 0.809 69.570 68.868 -0.178 0.000 1.070 119 T HN 0.183 nan 8.240 nan 0.000 0.465 120 I N 2.856 123.458 120.570 0.054 0.000 2.569 120 I HA 0.649 4.819 4.170 0.001 0.000 0.296 120 I C -1.013 175.134 176.117 0.050 0.000 1.028 120 I CA -0.538 60.851 61.300 0.148 0.000 1.082 120 I CB 2.191 40.294 38.000 0.171 0.000 1.264 120 I HN 0.742 nan 8.210 nan 0.000 0.429 121 T N 7.868 122.474 114.554 0.087 0.000 2.934 121 T HA 0.457 4.808 4.350 0.001 0.000 0.328 121 T C -0.086 174.465 174.700 -0.248 0.000 1.068 121 T CA -0.417 61.636 62.100 -0.079 0.000 1.018 121 T CB 0.439 69.301 68.868 -0.011 0.000 1.009 121 T HN 0.245 nan 8.240 nan 0.000 0.471 122 I N 2.580 122.974 120.570 -0.293 0.000 2.720 122 I HA 0.484 4.655 4.170 0.001 0.000 0.287 122 I C 0.049 175.894 176.117 -0.452 0.000 1.090 122 I CA -0.565 60.553 61.300 -0.304 0.000 1.384 122 I CB -0.120 37.621 38.000 -0.432 0.000 1.420 122 I HN 0.428 nan 8.210 nan 0.000 0.575 123 F N 1.543 121.514 119.950 0.036 0.000 2.664 123 F HA 0.520 5.047 4.527 0.001 0.000 0.329 123 F C 0.521 176.414 175.800 0.155 0.000 1.090 123 F CA -1.239 56.781 58.000 0.033 0.000 0.978 123 F CB 0.628 39.639 39.000 0.018 0.000 1.378 123 F HN 0.265 nan 8.300 nan 0.000 0.495 124 R N 3.571 124.269 120.500 0.331 0.000 2.504 124 R HA 0.117 4.457 4.340 0.001 0.000 0.291 124 R C -2.532 173.869 176.300 0.169 0.000 0.974 124 R CA -0.874 55.345 56.100 0.197 0.000 1.077 124 R CB -0.190 30.174 30.300 0.107 0.000 0.926 124 R HN 0.220 nan 8.270 nan 0.000 0.407 125 P HA 0.055 nan 4.420 nan 0.000 0.297 125 P C -0.799 176.415 177.300 -0.143 0.000 1.303 125 P CA -0.261 62.702 63.100 -0.229 0.000 0.753 125 P CB 0.407 31.603 31.700 -0.840 0.000 1.281 126 N N -2.232 116.364 118.700 -0.174 0.000 2.778 126 N HA -0.206 4.535 4.740 0.001 0.000 0.249 126 N C 0.958 176.441 175.510 -0.044 0.000 1.069 126 N CA 1.665 54.655 53.050 -0.100 0.000 0.831 126 N CB -2.004 36.423 38.487 -0.099 0.000 1.142 126 N HN 0.931 nan 8.380 nan 0.000 0.573 127 G N -0.134 108.655 108.800 -0.018 0.000 2.136 127 G HA2 -0.333 3.628 3.960 0.001 0.000 0.242 127 G HA3 -0.333 3.628 3.960 0.001 0.000 0.242 127 G C 0.539 175.443 174.900 0.007 0.000 0.989 127 G CA 0.676 45.782 45.100 0.010 0.000 0.682 127 G HN 0.559 nan 8.290 nan 0.000 0.522 128 E N -1.109 119.089 120.200 -0.002 0.000 2.347 128 E HA 0.240 4.591 4.350 0.001 0.000 0.196 128 E C 0.792 177.379 176.600 -0.022 0.000 1.008 128 E CA 0.927 57.322 56.400 -0.009 0.000 0.852 128 E CB 0.234 29.930 29.700 -0.006 0.000 0.783 128 E HN 0.423 nan 8.360 nan 0.000 0.505 129 V N 0.103 120.005 119.914 -0.020 0.000 2.925 129 V HA 0.516 4.637 4.120 0.001 0.000 0.311 129 V C -0.863 175.207 176.094 -0.040 0.000 1.104 129 V CA -1.032 61.214 62.300 -0.091 0.000 0.954 129 V CB 2.128 33.844 31.823 -0.178 0.000 1.022 129 V HN -0.046 nan 8.190 nan 0.000 0.427 130 R N 2.990 123.462 120.500 -0.046 0.000 2.867 130 R HA 0.444 4.785 4.340 0.001 0.000 0.288 130 R C -1.551 174.826 176.300 0.128 0.000 1.360 130 R CA -0.208 55.934 56.100 0.071 0.000 1.042 130 R CB 0.857 31.251 30.300 0.157 0.000 1.287 130 R HN 0.814 nan 8.270 nan 0.000 0.404 131 I N 4.094 124.700 120.570 0.059 0.000 2.575 131 I HA 0.190 4.361 4.170 0.001 0.000 0.285 131 I C -0.157 176.115 176.117 0.258 0.000 1.085 131 I CA -0.146 61.201 61.300 0.078 0.000 1.403 131 I CB 0.684 38.663 38.000 -0.035 0.000 1.409 131 I HN 0.729 nan 8.210 nan 0.000 0.557 132 W N 4.851 126.114 121.300 -0.060 0.000 2.539 132 W HA 0.110 4.770 4.660 0.001 0.000 0.281 132 W C 0.824 177.116 176.519 -0.378 0.000 1.220 132 W CA -0.173 57.117 57.345 -0.092 0.000 1.332 132 W CB -0.793 28.682 29.460 0.026 0.000 1.095 132 W HN 0.410 nan 8.180 nan 0.000 0.571 133 N N 1.093 119.644 118.700 -0.249 0.000 2.353 133 N HA -0.133 4.608 4.740 0.001 0.000 0.248 133 N C 0.655 175.930 175.510 -0.391 0.000 1.240 133 N CA 0.461 53.124 53.050 -0.645 0.000 0.862 133 N CB 0.775 39.068 38.487 -0.324 0.000 1.086 133 N HN 0.079 nan 8.380 nan 0.000 0.453 134 H N 1.713 120.487 119.070 -0.493 0.000 2.276 134 H HA 0.003 4.560 4.556 0.001 0.000 0.301 134 H C 0.003 175.179 175.328 -0.254 0.000 1.073 134 H CA 1.708 57.601 56.048 -0.257 0.000 1.311 134 H CB 0.467 30.133 29.762 -0.160 0.000 1.379 134 H HN 0.576 nan 8.280 nan 0.000 0.494 135 Q N -0.258 119.389 119.800 -0.255 0.000 2.365 135 Q HA 0.260 4.600 4.340 0.001 0.000 0.269 135 Q C 0.994 176.815 176.000 -0.300 0.000 1.061 135 Q CA -0.502 55.098 55.803 -0.339 0.000 0.816 135 Q CB 2.555 31.148 28.738 -0.242 0.000 1.325 135 Q HN 0.312 nan 8.270 nan 0.000 0.446 136 L N 1.366 122.385 121.223 -0.339 0.000 2.013 136 L HA -0.117 4.223 4.340 0.001 0.000 0.212 136 L C 0.790 177.500 176.870 -0.266 0.000 1.073 136 L CA 1.210 55.887 54.840 -0.272 0.000 0.753 136 L CB -0.234 41.651 42.059 -0.290 0.000 0.890 136 L HN 0.535 nan 8.230 nan 0.000 0.432 137 I N -0.249 120.068 120.570 -0.421 0.000 2.392 137 I HA 0.478 4.649 4.170 0.001 0.000 0.295 137 I C -0.179 175.589 176.117 -0.582 0.000 0.985 137 I CA -0.302 60.682 61.300 -0.527 0.000 1.221 137 I CB 1.489 38.987 38.000 -0.837 0.000 1.366 137 I HN 0.140 nan 8.210 nan 0.000 0.467 138 R N 3.955 124.256 120.500 -0.332 0.000 2.833 138 R HA 0.367 4.708 4.340 0.001 0.000 0.259 138 R C -2.013 174.266 176.300 -0.036 0.000 1.047 138 R CA -0.619 55.424 56.100 -0.095 0.000 0.916 138 R CB 0.841 31.144 30.300 0.004 0.000 1.259 138 R HN 0.316 nan 8.270 nan 0.000 0.482 139 Y N 1.630 122.048 120.300 0.196 0.000 2.301 139 Y HA 0.626 5.176 4.550 0.001 0.000 0.325 139 Y C 1.012 177.007 175.900 0.159 0.000 1.203 139 Y CA -0.155 58.068 58.100 0.205 0.000 1.255 139 Y CB 1.248 39.889 38.460 0.303 0.000 1.232 139 Y HN 0.744 nan 8.280 nan 0.000 0.501 140 A N 1.510 124.515 122.820 0.309 0.000 2.406 140 A HA 0.588 4.908 4.320 0.001 0.000 0.243 140 A C 0.546 178.056 177.584 -0.122 0.000 1.082 140 A CA 0.269 52.323 52.037 0.029 0.000 0.786 140 A CB -0.235 18.774 19.000 0.016 0.000 1.029 140 A HN 0.911 nan 8.150 nan 0.000 0.495 141 G N -0.398 108.185 108.800 -0.362 0.000 2.590 141 G HA2 0.601 4.561 3.960 0.001 0.000 0.310 141 G HA3 0.601 4.561 3.960 0.001 0.000 0.310 141 G C -1.358 173.256 174.900 -0.476 0.000 1.347 141 G CA -0.261 44.675 45.100 -0.273 0.000 0.963 141 G HN 0.532 nan 8.290 nan 0.000 0.494 142 Y N -0.134 120.192 120.300 0.043 0.000 2.524 142 Y HA 0.563 5.113 4.550 0.001 0.000 0.347 142 Y C -0.048 175.857 175.900 0.009 0.000 1.005 142 Y CA -1.089 57.029 58.100 0.030 0.000 1.025 142 Y CB 2.920 41.389 38.460 0.015 0.000 1.275 142 Y HN 0.521 nan 8.280 nan 0.000 0.460 143 E N 1.975 122.280 120.200 0.175 0.000 2.267 143 E HA 0.348 4.698 4.350 0.001 0.000 0.248 143 E C -0.939 175.708 176.600 0.077 0.000 0.899 143 E CA -0.522 55.936 56.400 0.096 0.000 0.764 143 E CB 0.935 30.675 29.700 0.067 0.000 1.227 143 E HN 0.745 nan 8.360 nan 0.000 0.421 144 T N 1.003 115.587 114.554 0.050 0.000 2.881 144 T HA 0.213 4.564 4.350 0.001 0.000 0.278 144 T C 1.144 175.849 174.700 0.007 0.000 0.982 144 T CA -0.541 61.569 62.100 0.016 0.000 0.989 144 T CB 1.251 70.109 68.868 -0.017 0.000 1.058 144 T HN 0.304 nan 8.240 nan 0.000 0.529 145 E N 0.703 120.901 120.200 -0.003 0.000 2.239 145 E HA -0.199 4.152 4.350 0.001 0.000 0.240 145 E C 0.473 177.072 176.600 -0.002 0.000 1.079 145 E CA 1.976 58.374 56.400 -0.004 0.000 0.991 145 E CB -0.056 29.637 29.700 -0.011 0.000 0.863 145 E HN 0.692 nan 8.360 nan 0.000 0.491 146 E N -0.863 119.332 120.200 -0.007 0.000 2.260 146 E HA 0.525 4.876 4.350 0.001 0.000 0.266 146 E C -0.584 176.011 176.600 -0.009 0.000 0.887 146 E CA 0.242 56.638 56.400 -0.006 0.000 0.777 146 E CB 1.649 31.344 29.700 -0.008 0.000 1.205 146 E HN 0.330 nan 8.360 nan 0.000 0.414 147 G N 3.022 111.819 108.800 -0.005 0.000 2.697 147 G HA2 -0.101 3.860 3.960 0.001 0.000 0.684 147 G HA3 -0.101 3.860 3.960 0.001 0.000 0.684 147 G C -1.211 173.688 174.900 -0.000 0.000 1.274 147 G CA -0.928 44.166 45.100 -0.009 0.000 0.806 147 G HN 0.346 nan 8.290 nan 0.000 0.644 148 I N 3.145 123.711 120.570 -0.006 0.000 2.307 148 I HA 0.516 4.687 4.170 0.001 0.000 0.289 148 I C 0.232 176.336 176.117 -0.023 0.000 1.021 148 I CA -0.985 60.316 61.300 0.002 0.000 1.224 148 I CB 0.607 38.605 38.000 -0.002 0.000 1.376 148 I HN 0.447 nan 8.210 nan 0.000 0.470 149 I N 7.540 128.127 120.570 0.029 0.000 2.331 149 I HA 0.536 4.707 4.170 0.001 0.000 0.292 149 I C 0.859 177.010 176.117 0.058 0.000 0.998 149 I CA 0.113 61.429 61.300 0.026 0.000 1.267 149 I CB 1.258 39.296 38.000 0.064 0.000 1.386 149 I HN 0.790 nan 8.210 nan 0.000 0.476 150 G N 5.854 114.578 108.800 -0.126 0.000 2.466 150 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 150 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 150 G C -0.760 173.934 174.900 -0.344 0.000 1.237 150 G CA -0.570 44.438 45.100 -0.153 0.000 0.954 150 G HN 0.602 nan 8.290 nan 0.000 0.580 151 D N 1.041 121.414 120.400 -0.044 0.000 2.428 151 D HA 0.491 5.132 4.640 0.001 0.000 0.221 151 D C 1.973 178.294 176.300 0.035 0.000 1.123 151 D CA 0.735 54.777 54.000 0.071 0.000 0.869 151 D CB 1.035 42.074 40.800 0.398 0.000 1.032 151 D HN 0.736 nan 8.370 nan 0.000 0.506 152 S N 2.119 117.805 115.700 -0.023 0.000 2.407 152 S HA -0.231 4.239 4.470 0.001 0.000 0.235 152 S C 1.302 175.939 174.600 0.062 0.000 1.036 152 S CA 1.427 59.639 58.200 0.019 0.000 1.013 152 S CB -0.345 62.877 63.200 0.035 0.000 0.820 152 S HN 0.357 nan 8.310 nan 0.000 0.476 153 S N -0.248 115.497 115.700 0.075 0.000 2.815 153 S HA 0.525 4.995 4.470 0.001 0.000 0.254 153 S C 0.494 175.154 174.600 0.099 0.000 1.197 153 S CA -0.155 58.095 58.200 0.082 0.000 1.216 153 S CB -0.021 63.219 63.200 0.067 0.000 0.871 153 S HN 0.386 nan 8.310 nan 0.000 0.473 154 S N -0.320 115.445 115.700 0.108 0.000 2.700 154 S HA 0.282 4.753 4.470 0.001 0.000 0.272 154 S C 1.133 175.802 174.600 0.116 0.000 1.052 154 S CA -0.372 57.913 58.200 0.142 0.000 1.317 154 S CB -0.135 63.147 63.200 0.137 0.000 1.212 154 S HN 0.388 nan 8.310 nan 0.000 0.675 155 L N 1.697 122.965 121.223 0.075 0.000 1.952 155 L HA -0.250 4.090 4.340 0.001 0.000 0.231 155 L C 2.603 179.536 176.870 0.104 0.000 1.088 155 L CA 2.066 56.937 54.840 0.052 0.000 0.802 155 L CB -1.146 40.948 42.059 0.058 0.000 0.903 155 L HN 0.276 nan 8.230 nan 0.000 0.439 156 T N -0.371 114.276 114.554 0.156 0.000 2.620 156 T HA -0.314 4.036 4.350 0.001 0.000 0.267 156 T C 1.539 176.472 174.700 0.388 0.000 1.044 156 T CA 2.160 64.397 62.100 0.229 0.000 1.161 156 T CB -0.558 68.426 68.868 0.193 0.000 0.862 156 T HN 0.249 nan 8.240 nan 0.000 0.438 157 F N 2.057 122.166 119.950 0.266 0.000 2.069 157 F HA -0.169 4.358 4.527 0.001 0.000 0.298 157 F C 2.533 178.303 175.800 -0.049 0.000 1.113 157 F CA 1.628 59.642 58.000 0.023 0.000 1.214 157 F CB -1.181 37.726 39.000 -0.155 0.000 0.978 157 F HN 0.123 nan 8.300 nan 0.000 0.474 158 T N 0.167 114.643 114.554 -0.130 0.000 2.652 158 T HA -0.283 4.067 4.350 0.001 0.000 0.267 158 T C 2.048 176.685 174.700 -0.107 0.000 1.039 158 T CA 1.776 63.729 62.100 -0.246 0.000 1.153 158 T CB -0.504 68.219 68.868 -0.242 0.000 0.863 158 T HN 0.189 nan 8.240 nan 0.000 0.428 159 R N 0.893 121.391 120.500 -0.003 0.000 2.355 159 R HA 0.008 4.349 4.340 0.001 0.000 0.219 159 R C 2.016 178.350 176.300 0.058 0.000 1.107 159 R CA 0.938 57.072 56.100 0.057 0.000 1.021 159 R CB -0.215 30.136 30.300 0.084 0.000 0.852 159 R HN 0.440 nan 8.270 nan 0.000 0.475 160 A N -1.346 121.476 122.820 0.005 0.000 2.035 160 A HA 0.035 4.356 4.320 0.001 0.000 0.208 160 A C 2.084 179.609 177.584 -0.098 0.000 1.206 160 A CA 0.242 52.308 52.037 0.047 0.000 0.773 160 A CB -0.260 18.849 19.000 0.182 0.000 0.878 160 A HN 0.453 nan 8.150 nan 0.000 0.469 161 C N -0.049 119.055 119.300 -0.327 0.000 2.476 161 C HA -0.052 4.409 4.460 0.001 0.000 0.278 161 C C 2.563 177.483 174.990 -0.116 0.000 1.274 161 C CA 1.048 59.806 59.018 -0.433 0.000 1.713 161 C CB -1.059 26.205 27.740 -0.793 0.000 2.039 161 C HN 0.632 nan 8.230 nan 0.000 0.484 162 E N 0.555 120.786 120.200 0.053 0.000 2.070 162 E HA -0.326 4.025 4.350 0.001 0.000 0.197 162 E C 2.010 178.652 176.600 0.070 0.000 1.004 162 E CA 1.501 57.963 56.400 0.105 0.000 0.805 162 E CB -0.403 29.367 29.700 0.117 0.000 0.744 162 E HN 0.644 nan 8.360 nan 0.000 0.451 163 Q N -0.154 119.685 119.800 0.064 0.000 2.439 163 Q HA -0.116 4.225 4.340 0.001 0.000 0.211 163 Q C 0.861 176.923 176.000 0.104 0.000 0.978 163 Q CA 0.638 56.491 55.803 0.082 0.000 0.897 163 Q CB 0.213 29.007 28.738 0.093 0.000 0.956 163 Q HN 0.071 nan 8.270 nan 0.000 0.483 164 L N -1.441 119.849 121.223 0.111 0.000 2.872 164 L HA 0.319 4.659 4.340 0.001 0.000 0.245 164 L C 1.072 178.167 176.870 0.374 0.000 1.211 164 L CA 0.803 55.769 54.840 0.209 0.000 1.013 164 L CB 0.521 42.707 42.059 0.213 0.000 1.326 164 L HN 0.210 nan 8.230 nan 0.000 0.525 165 G N -2.039 106.916 108.800 0.259 0.000 2.213 165 G HA2 -0.336 3.624 3.960 0.001 0.000 0.236 165 G HA3 -0.336 3.624 3.960 0.001 0.000 0.236 165 G C 0.173 175.262 174.900 0.316 0.000 0.991 165 G CA 0.012 45.297 45.100 0.309 0.000 0.629 165 G HN 0.279 nan 8.290 nan 0.000 0.517 166 W N 2.439 123.673 121.300 -0.110 0.000 2.150 166 W HA 0.597 5.257 4.660 0.001 0.000 0.341 166 W C 0.373 176.761 176.519 -0.218 0.000 1.276 166 W CA 0.486 57.529 57.345 -0.503 0.000 1.238 166 W CB 0.755 29.433 29.460 -1.302 0.000 1.128 166 W HN 0.457 nan 8.180 nan 0.000 0.581 167 K N 3.787 123.460 120.400 -1.212 0.000 2.523 167 K HA 0.778 5.099 4.320 0.001 0.000 0.257 167 K C -0.570 175.163 176.600 -1.446 0.000 0.932 167 K CA -0.697 55.006 56.287 -0.974 0.000 0.812 167 K CB 1.347 33.576 32.500 -0.451 0.000 1.326 167 K HN 0.539 nan 8.250 nan 0.000 0.433 168 G N 0.761 108.941 108.800 -1.032 0.000 2.705 168 G HA2 0.328 4.289 3.960 0.001 0.000 0.299 168 G HA3 0.328 4.289 3.960 0.001 0.000 0.299 168 G C -0.504 174.204 174.900 -0.321 0.000 1.315 168 G CA -0.832 43.897 45.100 -0.618 0.000 1.045 168 G HN 0.723 nan 8.290 nan 0.000 0.517 169 E N -0.490 119.619 120.200 -0.152 0.000 2.442 169 E HA 0.090 4.441 4.350 0.001 0.000 0.195 169 E C -0.065 176.417 176.600 -0.196 0.000 1.030 169 E CA -0.001 56.318 56.400 -0.135 0.000 0.869 169 E CB 0.101 29.776 29.700 -0.043 0.000 0.857 169 E HN 0.437 nan 8.360 nan 0.000 0.505 170 K N 1.372 121.599 120.400 -0.289 0.000 3.181 170 K HA -0.130 4.191 4.320 0.001 0.000 0.269 170 K C -0.445 176.044 176.600 -0.186 0.000 1.097 170 K CA 0.804 56.800 56.287 -0.486 0.000 0.783 170 K CB -2.085 30.081 32.500 -0.558 0.000 1.267 170 K HN 0.334 nan 8.250 nan 0.000 0.484 171 T N -2.974 111.560 114.554 -0.032 0.000 2.950 171 T HA 0.498 4.849 4.350 0.001 0.000 0.288 171 T C -1.546 173.144 174.700 -0.017 0.000 1.035 171 T CA -1.765 60.328 62.100 -0.012 0.000 1.028 171 T CB 1.977 70.872 68.868 0.046 0.000 1.109 171 T HN -0.153 nan 8.240 nan 0.000 0.514 172 P HA 0.075 nan 4.420 nan 0.000 0.236 172 P C -0.368 176.543 177.300 -0.648 0.000 1.172 172 P CA 0.528 63.368 63.100 -0.434 0.000 0.759 172 P CB -0.218 31.101 31.700 -0.636 0.000 0.843 173 F N 0.013 119.949 119.950 -0.023 0.000 2.576 173 F HA 0.274 4.802 4.527 0.001 0.000 0.365 173 F C 0.001 175.803 175.800 0.003 0.000 1.506 173 F CA -1.418 56.386 58.000 -0.328 0.000 1.113 173 F CB 0.026 38.725 39.000 -0.503 0.000 1.293 173 F HN -0.299 nan 8.300 nan 0.000 0.540 174 D N 1.466 122.070 120.400 0.341 0.000 2.312 174 D HA 0.197 4.838 4.640 0.001 0.000 0.252 174 D C 0.210 176.804 176.300 0.491 0.000 1.150 174 D CA 0.072 54.317 54.000 0.407 0.000 0.870 174 D CB 2.533 43.619 40.800 0.476 0.000 1.153 174 D HN -0.064 nan 8.370 nan 0.000 0.457 175 V N 4.014 124.183 119.914 0.424 0.000 2.439 175 V HA 0.039 4.160 4.120 0.001 0.000 0.271 175 V C 1.090 177.304 176.094 0.200 0.000 1.040 175 V CA -0.410 62.084 62.300 0.322 0.000 1.002 175 V CB 0.346 32.307 31.823 0.230 0.000 1.000 175 V HN 0.383 nan 8.190 nan 0.000 0.477 176 L N 8.448 129.699 121.223 0.046 0.000 2.479 176 L HA 0.271 4.612 4.340 0.001 0.000 0.270 176 L C -1.742 174.939 176.870 -0.315 0.000 1.236 176 L CA -0.879 53.784 54.840 -0.295 0.000 0.823 176 L CB 0.960 42.912 42.059 -0.179 0.000 1.098 176 L HN 0.496 nan 8.230 nan 0.000 0.500 177 P HA 0.272 nan 4.420 nan 0.000 0.292 177 P C -1.271 175.938 177.300 -0.151 0.000 1.300 177 P CA -0.708 62.188 63.100 -0.341 0.000 0.900 177 P CB 1.253 32.622 31.700 -0.552 0.000 1.139 178 L N 1.597 122.807 121.223 -0.022 0.000 2.453 178 L HA 0.356 4.697 4.340 0.001 0.000 0.272 178 L C 0.713 177.648 176.870 0.108 0.000 1.182 178 L CA -0.264 54.590 54.840 0.023 0.000 0.858 178 L CB 0.674 42.706 42.059 -0.045 0.000 1.120 178 L HN 0.176 nan 8.230 nan 0.000 0.474 179 V N 5.832 125.833 119.914 0.146 0.000 2.555 179 V HA 0.452 4.572 4.120 0.001 0.000 0.283 179 V C -0.501 175.577 176.094 -0.028 0.000 1.020 179 V CA -0.406 61.959 62.300 0.108 0.000 0.883 179 V CB 1.418 33.242 31.823 0.002 0.000 1.030 179 V HN 0.621 nan 8.190 nan 0.000 0.448 180 I N 3.174 123.709 120.570 -0.058 0.000 3.023 180 I HA 0.743 4.914 4.170 0.001 0.000 0.312 180 I C -0.477 175.434 176.117 -0.343 0.000 1.056 180 I CA -0.719 60.458 61.300 -0.206 0.000 1.033 180 I CB 1.865 39.738 38.000 -0.212 0.000 1.233 180 I HN 0.686 nan 8.210 nan 0.000 0.462 181 Q N 1.976 121.620 119.800 -0.261 0.000 2.337 181 Q HA 0.767 5.107 4.340 0.001 0.000 0.270 181 Q C -1.631 174.297 176.000 -0.120 0.000 1.043 181 Q CA -0.721 54.975 55.803 -0.178 0.000 0.794 181 Q CB 2.361 31.108 28.738 0.015 0.000 1.281 181 Q HN 0.738 nan 8.270 nan 0.000 0.446 182 V N 1.794 121.629 119.914 -0.131 0.000 3.285 182 V HA 0.446 4.567 4.120 0.001 0.000 0.302 182 V C 1.502 177.560 176.094 -0.061 0.000 1.247 182 V CA 0.130 62.359 62.300 -0.118 0.000 1.035 182 V CB 1.039 32.761 31.823 -0.168 0.000 1.223 182 V HN 1.065 nan 8.190 nan 0.000 0.475 183 G N -0.391 108.377 108.800 -0.053 0.000 4.117 183 G HA2 -0.229 3.732 3.960 0.001 0.000 0.241 183 G HA3 -0.229 3.732 3.960 0.001 0.000 0.241 183 G C 0.869 175.761 174.900 -0.013 0.000 1.036 183 G CA 2.405 47.487 45.100 -0.030 0.000 0.675 183 G HN 1.513 nan 8.290 nan 0.000 0.789 184 G N -2.791 106.003 108.800 -0.010 0.000 3.326 184 G HA2 0.287 4.248 3.960 0.001 0.000 0.138 184 G HA3 0.287 4.248 3.960 0.001 0.000 0.138 184 G C 0.650 175.563 174.900 0.021 0.000 1.172 184 G CA 0.876 45.981 45.100 0.009 0.000 1.485 184 G HN 0.242 nan 8.290 nan 0.000 0.725 185 Q N 0.358 120.165 119.800 0.012 0.000 2.156 185 Q HA -0.162 4.179 4.340 0.001 0.000 0.607 185 Q C 1.159 177.183 176.000 0.041 0.000 0.752 185 Q CA 2.120 57.934 55.803 0.018 0.000 0.930 185 Q CB -0.532 28.203 28.738 -0.004 0.000 1.283 185 Q HN 0.551 nan 8.270 nan 0.000 0.813 186 K N -1.110 119.293 120.400 0.006 0.000 1.730 186 K HA 0.499 4.820 4.320 0.001 0.000 0.299 186 K C -2.473 174.030 176.600 -0.162 0.000 0.885 186 K CA -0.500 55.788 56.287 0.001 0.000 0.489 186 K CB 0.494 33.013 32.500 0.032 0.000 3.192 186 K HN 0.328 nan 8.250 nan 0.000 1.133 187 P HA 0.560 nan 4.420 nan 0.000 0.331 187 P C -1.482 175.721 177.300 -0.162 0.000 1.205 187 P CA -0.625 62.258 63.100 -0.362 0.000 0.856 187 P CB 1.861 33.066 31.700 -0.824 0.000 1.360 188 V N -4.382 115.479 119.914 -0.088 0.000 3.120 188 V HA 0.756 4.877 4.120 0.001 0.000 0.303 188 V C -1.192 175.029 176.094 0.211 0.000 1.238 188 V CA -0.750 61.566 62.300 0.027 0.000 1.008 188 V CB 2.207 34.058 31.823 0.046 0.000 1.064 188 V HN 0.821 nan 8.190 nan 0.000 0.434 189 W N -0.093 121.235 121.300 0.046 0.000 2.992 189 W HA 0.908 5.568 4.660 0.001 0.000 0.342 189 W C -1.363 175.066 176.519 -0.150 0.000 1.176 189 W CA -1.000 56.319 57.345 -0.044 0.000 1.118 189 W CB 1.429 30.808 29.460 -0.136 0.000 1.457 189 W HN 0.616 nan 8.180 nan 0.000 0.573 190 T N 3.125 117.699 114.554 0.034 0.000 3.109 190 T HA 0.283 4.634 4.350 0.001 0.000 0.311 190 T C -2.627 172.187 174.700 0.189 0.000 1.011 190 T CA -0.947 61.085 62.100 -0.113 0.000 1.026 190 T CB 2.134 70.687 68.868 -0.525 0.000 1.047 190 T HN 0.087 nan 8.240 nan 0.000 0.448 191 P HA 0.142 nan 4.420 nan 0.000 0.265 191 P C -0.501 176.901 177.300 0.169 0.000 1.187 191 P CA -0.345 62.943 63.100 0.313 0.000 0.766 191 P CB 0.958 32.865 31.700 0.345 0.000 0.820 192 I N 4.198 124.859 120.570 0.152 0.000 2.304 192 I HA 0.251 4.422 4.170 0.001 0.000 0.291 192 I C -2.094 174.046 176.117 0.039 0.000 1.018 192 I CA -2.875 58.508 61.300 0.140 0.000 1.260 192 I CB 0.817 38.917 38.000 0.167 0.000 1.390 192 I HN 0.197 nan 8.210 nan 0.000 0.475 193 P HA -0.159 nan 4.420 nan 0.000 0.259 193 P C 0.122 177.411 177.300 -0.018 0.000 1.120 193 P CA 0.393 63.438 63.100 -0.091 0.000 0.759 193 P CB 0.299 31.886 31.700 -0.189 0.000 0.704 194 K N 2.558 122.960 120.400 0.004 0.000 2.209 194 K HA -0.151 4.170 4.320 0.001 0.000 0.204 194 K C 0.820 177.428 176.600 0.014 0.000 1.048 194 K CA 1.515 57.820 56.287 0.029 0.000 0.940 194 K CB 0.060 32.581 32.500 0.035 0.000 0.729 194 K HN 0.490 nan 8.250 nan 0.000 0.451 195 E N 0.104 120.298 120.200 -0.009 0.000 2.419 195 E HA 0.033 4.383 4.350 0.001 0.000 0.190 195 E C 0.843 177.432 176.600 -0.019 0.000 1.040 195 E CA -0.022 56.370 56.400 -0.012 0.000 0.900 195 E CB 0.252 29.941 29.700 -0.019 0.000 1.054 195 E HN -0.012 nan 8.360 nan 0.000 0.462 196 L N -0.636 120.576 121.223 -0.019 0.000 2.500 196 L HA 0.199 4.540 4.340 0.001 0.000 0.219 196 L C 0.082 176.951 176.870 -0.002 0.000 1.057 196 L CA 0.467 55.298 54.840 -0.015 0.000 0.854 196 L CB 0.864 42.908 42.059 -0.026 0.000 1.078 196 L HN -0.162 nan 8.230 nan 0.000 0.480 197 V N 2.452 122.368 119.914 0.005 0.000 2.338 197 V HA 0.155 4.276 4.120 0.001 0.000 0.255 197 V C 0.061 176.166 176.094 0.019 0.000 1.082 197 V CA -0.559 61.744 62.300 0.005 0.000 0.951 197 V CB 0.492 32.327 31.823 0.020 0.000 1.102 197 V HN 0.098 nan 8.190 nan 0.000 0.489 198 L N 6.012 127.243 121.223 0.013 0.000 2.367 198 L HA 0.431 4.772 4.340 0.001 0.000 0.275 198 L C 0.175 177.063 176.870 0.031 0.000 1.129 198 L CA 0.774 55.622 54.840 0.014 0.000 0.839 198 L CB 0.480 42.544 42.059 0.008 0.000 1.133 198 L HN 0.667 nan 8.230 nan 0.000 0.453 199 E N 2.995 123.200 120.200 0.008 0.000 2.378 199 E HA 0.673 5.024 4.350 0.001 0.000 0.265 199 E C -1.534 175.016 176.600 -0.084 0.000 0.932 199 E CA -1.052 55.348 56.400 0.001 0.000 0.795 199 E CB 2.414 32.127 29.700 0.022 0.000 1.296 199 E HN 0.378 nan 8.360 nan 0.000 0.438 200 V N 2.613 122.449 119.914 -0.131 0.000 2.525 200 V HA 0.356 4.477 4.120 0.001 0.000 0.299 200 V C -2.418 173.613 176.094 -0.104 0.000 1.034 200 V CA -1.672 60.484 62.300 -0.240 0.000 0.863 200 V CB 1.680 33.087 31.823 -0.693 0.000 0.999 200 V HN 0.544 nan 8.190 nan 0.000 0.423 201 P HA 0.376 nan 4.420 nan 0.000 0.292 201 P C -0.793 176.552 177.300 0.075 0.000 1.287 201 P CA -0.368 62.739 63.100 0.011 0.000 0.800 201 P CB 1.432 33.138 31.700 0.009 0.000 0.945 202 I N 3.301 123.971 120.570 0.167 0.000 2.471 202 I HA 0.238 4.409 4.170 0.001 0.000 0.286 202 I C 0.947 177.243 176.117 0.300 0.000 1.079 202 I CA 0.232 61.692 61.300 0.267 0.000 1.398 202 I CB -0.532 37.701 38.000 0.388 0.000 1.403 202 I HN 0.395 nan 8.210 nan 0.000 0.530 203 E N 4.345 124.710 120.200 0.275 0.000 2.356 203 E HA 0.321 4.672 4.350 0.001 0.000 0.275 203 E C -1.029 175.665 176.600 0.157 0.000 0.904 203 E CA -0.777 55.790 56.400 0.277 0.000 0.757 203 E CB 2.812 32.679 29.700 0.280 0.000 1.232 203 E HN 0.457 nan 8.360 nan 0.000 0.442 204 H N 3.513 122.450 119.070 -0.221 0.000 2.457 204 H HA 0.254 4.810 4.556 0.001 0.000 0.335 204 H C -1.951 172.987 175.328 -0.650 0.000 1.115 204 H CA -2.396 53.305 56.048 -0.579 0.000 1.219 204 H CB 1.779 31.072 29.762 -0.782 0.000 1.471 204 H HN 0.312 nan 8.280 nan 0.000 0.491 205 P HA -0.011 nan 4.420 nan 0.000 0.233 205 P C 0.372 177.464 177.300 -0.346 0.000 1.167 205 P CA 0.941 63.561 63.100 -0.801 0.000 0.770 205 P CB 0.703 31.709 31.700 -1.157 0.000 0.837 206 E N -1.768 118.312 120.200 -0.200 0.000 2.539 206 E HA 0.151 4.502 4.350 0.001 0.000 0.215 206 E C -0.514 175.582 176.600 -0.841 0.000 0.965 206 E CA -0.026 56.033 56.400 -0.568 0.000 1.019 206 E CB 0.416 29.680 29.700 -0.727 0.000 1.059 206 E HN 0.192 nan 8.360 nan 0.000 0.496 207 F N 1.466 121.068 119.950 -0.580 0.000 2.552 207 F HA 0.274 4.802 4.527 0.001 0.000 0.369 207 F C -1.775 173.523 175.800 -0.837 0.000 1.112 207 F CA -2.641 54.831 58.000 -0.879 0.000 1.129 207 F CB 1.316 39.436 39.000 -1.467 0.000 1.360 207 F HN -0.148 nan 8.300 nan 0.000 0.473 208 P HA -0.204 nan 4.420 nan 0.000 0.217 208 P C 1.685 178.931 177.300 -0.089 0.000 1.148 208 P CA 1.747 64.760 63.100 -0.145 0.000 0.828 208 P CB -0.070 31.617 31.700 -0.022 0.000 0.783 209 W N -1.568 119.829 121.300 0.161 0.000 2.468 209 W HA -0.055 4.605 4.660 0.001 0.000 0.262 209 W C 1.438 178.022 176.519 0.108 0.000 1.241 209 W CA -0.412 56.993 57.345 0.099 0.000 1.232 209 W CB -2.016 27.466 29.460 0.037 0.000 1.124 209 W HN -0.183 nan 8.180 nan 0.000 0.597 210 F N 3.404 123.182 119.950 -0.287 0.000 2.481 210 F HA -0.236 4.291 4.527 0.001 0.000 0.297 210 F C 2.412 178.274 175.800 0.103 0.000 1.095 210 F CA 2.113 60.060 58.000 -0.089 0.000 1.465 210 F CB -0.095 38.733 39.000 -0.287 0.000 1.098 210 F HN -0.068 nan 8.300 nan 0.000 0.585 211 R N -1.599 119.036 120.500 0.225 0.000 2.282 211 R HA 0.109 4.449 4.340 0.001 0.000 0.195 211 R C 1.240 177.618 176.300 0.130 0.000 0.909 211 R CA 0.642 56.849 56.100 0.178 0.000 1.039 211 R CB -0.603 29.788 30.300 0.152 0.000 1.015 211 R HN 0.061 nan 8.270 nan 0.000 0.513 212 D N 1.662 122.149 120.400 0.146 0.000 2.310 212 D HA -0.058 4.583 4.640 0.001 0.000 0.212 212 D C 1.466 177.805 176.300 0.065 0.000 0.965 212 D CA 0.803 54.867 54.000 0.107 0.000 0.879 212 D CB 0.128 41.000 40.800 0.121 0.000 0.921 212 D HN 0.304 nan 8.370 nan 0.000 0.510 213 L N 0.260 121.509 121.223 0.043 0.000 2.622 213 L HA -0.039 4.302 4.340 0.001 0.000 0.233 213 L C 0.448 177.331 176.870 0.023 0.000 1.156 213 L CA 0.166 54.989 54.840 -0.029 0.000 0.866 213 L CB -0.573 41.378 42.059 -0.180 0.000 0.980 213 L HN -0.081 nan 8.230 nan 0.000 0.448 214 Q N 0.982 120.825 119.800 0.071 0.000 2.402 214 Q HA -0.201 4.139 4.340 0.001 0.000 0.356 214 Q C -0.499 175.606 176.000 0.175 0.000 1.344 214 Q CA 0.486 56.359 55.803 0.116 0.000 1.062 214 Q CB -1.134 27.678 28.738 0.122 0.000 1.268 214 Q HN 0.498 nan 8.270 nan 0.000 0.383 215 L N 0.801 122.093 121.223 0.115 0.000 2.331 215 L HA 0.644 4.985 4.340 0.001 0.000 0.275 215 L C 0.150 177.041 176.870 0.036 0.000 1.022 215 L CA -0.451 54.452 54.840 0.105 0.000 0.812 215 L CB 1.593 43.598 42.059 -0.090 0.000 1.257 215 L HN 0.258 nan 8.230 nan 0.000 0.435 216 K N 1.634 121.958 120.400 -0.127 0.000 2.597 216 K HA 0.447 4.768 4.320 0.001 0.000 0.282 216 K C -2.183 174.423 176.600 0.011 0.000 0.975 216 K CA -0.991 55.223 56.287 -0.122 0.000 0.867 216 K CB 2.181 34.492 32.500 -0.315 0.000 1.465 216 K HN 0.589 nan 8.250 nan 0.000 0.417 217 W N 2.972 124.221 121.300 -0.085 0.000 3.118 217 W HA 0.352 5.013 4.660 0.001 0.000 0.328 217 W C -1.228 175.313 176.519 0.037 0.000 1.239 217 W CA -0.776 56.545 57.345 -0.040 0.000 1.176 217 W CB 1.562 30.904 29.460 -0.197 0.000 1.433 217 W HN 0.705 nan 8.180 nan 0.000 0.562 218 Y N 1.397 121.513 120.300 -0.308 0.000 2.298 218 Y HA 0.573 5.124 4.550 0.001 0.000 0.329 218 Y C 0.777 176.807 175.900 0.216 0.000 1.293 218 Y CA -0.194 57.824 58.100 -0.136 0.000 1.388 218 Y CB -0.346 37.893 38.460 -0.368 0.000 1.309 218 Y HN 0.366 nan 8.280 nan 0.000 0.544 219 A N 1.459 124.550 122.820 0.452 0.000 1.835 219 A HA 0.181 4.502 4.320 0.001 0.000 0.213 219 A C 0.449 178.323 177.584 0.484 0.000 1.210 219 A CA 1.169 53.501 52.037 0.491 0.000 0.605 219 A CB -0.806 18.334 19.000 0.233 0.000 0.860 219 A HN 0.545 nan 8.150 nan 0.000 0.447 220 V N 2.129 122.167 119.914 0.207 0.000 2.394 220 V HA 0.340 4.461 4.120 0.001 0.000 0.282 220 V C -2.478 173.491 176.094 -0.208 0.000 1.031 220 V CA -1.602 60.706 62.300 0.013 0.000 0.881 220 V CB 1.386 33.192 31.823 -0.028 0.000 0.982 220 V HN 0.391 nan 8.190 nan 0.000 0.451 221 P HA 0.387 nan 4.420 nan 0.000 0.262 221 P C -0.435 176.644 177.300 -0.369 0.000 1.620 221 P CA -0.127 62.739 63.100 -0.392 0.000 1.089 221 P CB 0.391 31.683 31.700 -0.680 0.000 1.601 222 I N 4.901 125.220 120.570 -0.417 0.000 2.224 222 I HA 0.198 4.369 4.170 0.001 0.000 0.293 222 I C 1.178 176.957 176.117 -0.564 0.000 1.155 222 I CA -0.733 60.291 61.300 -0.460 0.000 1.297 222 I CB -0.065 37.636 38.000 -0.498 0.000 1.487 222 I HN 0.126 nan 8.210 nan 0.000 0.564 223 I N 4.310 124.479 120.570 -0.668 0.000 2.815 223 I HA -0.115 4.056 4.170 0.001 0.000 0.291 223 I C 1.239 176.784 176.117 -0.954 0.000 1.209 223 I CA 0.938 61.720 61.300 -0.864 0.000 1.431 223 I CB 0.657 38.087 38.000 -0.949 0.000 1.351 223 I HN 0.717 nan 8.210 nan 0.000 0.585 224 S N 1.231 116.512 115.700 -0.698 0.000 2.648 224 S HA -0.044 4.426 4.470 0.001 0.000 0.270 224 S C 0.662 175.109 174.600 -0.256 0.000 1.034 224 S CA -0.289 57.626 58.200 -0.475 0.000 1.376 224 S CB -0.077 62.916 63.200 -0.345 0.000 1.227 224 S HN 0.784 nan 8.310 nan 0.000 0.676 225 D N 1.780 122.052 120.400 -0.213 0.000 2.344 225 D HA 0.149 4.790 4.640 0.001 0.000 0.242 225 D C 0.276 176.604 176.300 0.046 0.000 1.159 225 D CA -0.080 53.900 54.000 -0.032 0.000 0.859 225 D CB -0.058 40.780 40.800 0.063 0.000 0.925 225 D HN 0.419 nan 8.370 nan 0.000 0.510 226 M N 0.518 120.113 119.600 -0.007 0.000 2.508 226 M HA 0.231 4.711 4.480 0.001 0.000 0.327 226 M C -0.359 176.068 176.300 0.211 0.000 1.160 226 M CA -0.851 54.522 55.300 0.122 0.000 0.980 226 M CB 2.690 35.343 32.600 0.089 0.000 1.693 226 M HN 0.024 nan 8.290 nan 0.000 0.452 227 C N 3.612 123.079 119.300 0.279 0.000 2.405 227 C HA 0.719 5.180 4.460 0.001 0.000 0.365 227 C C -0.592 174.640 174.990 0.403 0.000 1.233 227 C CA -0.618 58.563 59.018 0.271 0.000 2.230 227 C CB 0.452 28.285 27.740 0.154 0.000 2.443 227 C HN 0.816 nan 8.230 nan 0.000 0.556 228 L N 5.101 126.522 121.223 0.330 0.000 2.353 228 L HA 0.519 4.860 4.340 0.001 0.000 0.270 228 L C -0.235 176.699 176.870 0.107 0.000 1.003 228 L CA 0.245 55.214 54.840 0.216 0.000 0.862 228 L CB 0.826 43.030 42.059 0.242 0.000 1.221 228 L HN 0.854 nan 8.230 nan 0.000 0.430 229 E N 5.830 126.022 120.200 -0.014 0.000 2.227 229 E HA 0.559 4.909 4.350 0.001 0.000 0.282 229 E C -1.172 175.372 176.600 -0.094 0.000 1.015 229 E CA -0.531 55.818 56.400 -0.085 0.000 0.823 229 E CB 0.855 30.391 29.700 -0.273 0.000 1.081 229 E HN 0.691 nan 8.360 nan 0.000 0.396 230 I N 1.540 122.037 120.570 -0.122 0.000 2.534 230 I HA 0.441 4.612 4.170 0.001 0.000 0.286 230 I C 0.474 176.331 176.117 -0.432 0.000 1.094 230 I CA -0.974 60.091 61.300 -0.391 0.000 1.055 230 I CB 1.489 39.150 38.000 -0.565 0.000 1.225 230 I HN 0.742 nan 8.210 nan 0.000 0.435 231 G N 3.761 112.253 108.800 -0.514 0.000 2.225 231 G HA2 -0.026 3.935 3.960 0.001 0.000 0.267 231 G HA3 -0.026 3.935 3.960 0.001 0.000 0.267 231 G C 1.045 176.010 174.900 0.109 0.000 1.024 231 G CA 0.662 45.686 45.100 -0.126 0.000 0.784 231 G HN 2.116 nan 8.290 nan 0.000 0.507 232 G N -1.592 107.212 108.800 0.006 0.000 2.284 232 G HA2 -0.229 3.732 3.960 0.001 0.000 0.230 232 G HA3 -0.229 3.732 3.960 0.001 0.000 0.230 232 G C 0.454 175.333 174.900 -0.034 0.000 1.021 232 G CA 0.281 45.380 45.100 -0.001 0.000 0.619 232 G HN 1.113 nan 8.290 nan 0.000 0.510 233 I N 1.278 121.831 120.570 -0.029 0.000 2.575 233 I HA 0.354 4.525 4.170 0.001 0.000 0.285 233 I C 0.977 176.983 176.117 -0.186 0.000 1.085 233 I CA -0.103 61.099 61.300 -0.164 0.000 1.403 233 I CB 1.195 39.042 38.000 -0.255 0.000 1.409 233 I HN 0.188 nan 8.210 nan 0.000 0.557 234 R N 5.550 125.895 120.500 -0.258 0.000 2.272 234 R HA 0.259 4.600 4.340 0.001 0.000 0.323 234 R C -1.233 174.941 176.300 -0.210 0.000 1.002 234 R CA -0.541 55.451 56.100 -0.179 0.000 0.900 234 R CB 0.434 30.656 30.300 -0.130 0.000 1.151 234 R HN 0.375 nan 8.270 nan 0.000 0.507 235 Y N 4.586 124.886 120.300 0.001 0.000 2.570 235 Y HA 0.043 4.594 4.550 0.001 0.000 0.336 235 Y C 1.452 177.403 175.900 0.086 0.000 1.284 235 Y CA -0.043 58.087 58.100 0.050 0.000 1.761 235 Y CB 0.415 38.910 38.460 0.057 0.000 1.724 235 Y HN 0.535 nan 8.280 nan 0.000 0.455 236 M N 1.198 120.883 119.600 0.142 0.000 2.521 236 M HA -0.155 4.325 4.480 0.001 0.000 0.260 236 M C 0.616 177.014 176.300 0.164 0.000 1.068 236 M CA 1.014 56.393 55.300 0.131 0.000 1.060 236 M CB 0.125 32.770 32.600 0.074 0.000 1.398 236 M HN 0.568 nan 8.290 nan 0.000 0.473 237 A N 0.321 123.275 122.820 0.224 0.000 2.457 237 A HA 0.731 5.052 4.320 0.001 0.000 0.283 237 A C -0.665 177.144 177.584 0.375 0.000 1.166 237 A CA -0.503 51.672 52.037 0.231 0.000 0.740 237 A CB 0.722 19.799 19.000 0.128 0.000 1.181 237 A HN 0.237 nan 8.150 nan 0.000 0.446 238 A N 4.079 127.071 122.820 0.288 0.000 2.969 238 A HA 0.675 4.996 4.320 0.001 0.000 0.303 238 A C -3.171 174.512 177.584 0.165 0.000 1.198 238 A CA -1.014 51.183 52.037 0.266 0.000 0.819 238 A CB 0.359 19.524 19.000 0.275 0.000 1.385 238 A HN 0.467 nan 8.150 nan 0.000 0.479 239 P HA 0.441 nan 4.420 nan 0.000 0.267 239 P C -0.582 176.740 177.300 0.036 0.000 1.200 239 P CA 0.450 63.469 63.100 -0.135 0.000 0.772 239 P CB 0.127 31.723 31.700 -0.174 0.000 0.855 240 F N -0.365 119.494 119.950 -0.151 0.000 2.668 240 F HA 0.727 5.254 4.527 0.001 0.000 0.309 240 F C -1.325 174.319 175.800 -0.260 0.000 1.117 240 F CA -1.282 56.635 58.000 -0.139 0.000 0.951 240 F CB 1.496 40.303 39.000 -0.321 0.000 1.323 240 F HN 0.367 nan 8.300 nan 0.000 0.451 241 N N 0.070 118.852 118.700 0.137 0.000 2.745 241 N HA 0.606 5.347 4.740 0.001 0.000 0.256 241 N C -1.366 174.029 175.510 -0.191 0.000 1.268 241 N CA -0.245 52.778 53.050 -0.045 0.000 0.887 241 N CB 1.617 40.070 38.487 -0.056 0.000 1.575 241 N HN 1.140 nan 8.380 nan 0.000 0.496 242 G N -0.466 108.173 108.800 -0.268 0.000 3.302 242 G HA2 0.704 4.664 3.960 0.001 0.000 0.170 242 G HA3 0.704 4.664 3.960 0.001 0.000 0.170 242 G C -1.634 173.181 174.900 -0.142 0.000 1.119 242 G CA -0.690 44.176 45.100 -0.388 0.000 0.826 242 G HN 0.678 nan 8.290 nan 0.000 0.646 243 W N -1.222 120.049 121.300 -0.047 0.000 2.844 243 W HA 0.778 5.438 4.660 0.001 0.000 0.340 243 W C -0.859 175.684 176.519 0.039 0.000 1.093 243 W CA -2.319 55.019 57.345 -0.013 0.000 1.212 243 W CB 0.288 29.754 29.460 0.011 0.000 1.422 243 W HN 0.517 nan 8.180 nan 0.000 0.515 244 Y N 2.461 122.908 120.300 0.245 0.000 2.546 244 Y HA 0.079 4.630 4.550 0.001 0.000 0.351 244 Y C 0.828 176.772 175.900 0.074 0.000 1.266 244 Y CA -0.310 57.842 58.100 0.085 0.000 1.487 244 Y CB 0.872 39.313 38.460 -0.031 0.000 1.365 244 Y HN 0.482 nan 8.280 nan 0.000 0.642 245 M N 2.602 122.335 119.600 0.222 0.000 2.046 245 M HA 0.298 4.779 4.480 0.001 0.000 0.309 245 M C 0.847 177.102 176.300 -0.074 0.000 0.935 245 M CA -0.127 55.229 55.300 0.094 0.000 0.915 245 M CB 1.019 33.682 32.600 0.105 0.000 1.474 245 M HN 0.868 nan 8.290 nan 0.000 0.415 246 G N 2.616 111.355 108.800 -0.103 0.000 2.917 246 G HA2 -0.457 3.503 3.960 0.001 0.000 0.249 246 G HA3 -0.457 3.503 3.960 0.001 0.000 0.249 246 G C 1.084 175.849 174.900 -0.225 0.000 1.101 246 G CA 2.491 47.492 45.100 -0.165 0.000 0.732 246 G HN 0.866 nan 8.290 nan 0.000 0.650 247 T N -0.837 113.607 114.554 -0.184 0.000 2.699 247 T HA -0.143 4.208 4.350 0.001 0.000 0.268 247 T C 1.916 176.441 174.700 -0.292 0.000 1.036 247 T CA 1.869 63.804 62.100 -0.275 0.000 1.147 247 T CB -0.466 68.189 68.868 -0.355 0.000 0.862 247 T HN 0.611 nan 8.240 nan 0.000 0.446 248 E N 0.898 120.928 120.200 -0.283 0.000 2.048 248 E HA -0.132 4.219 4.350 0.001 0.000 0.202 248 E C 2.211 178.470 176.600 -0.568 0.000 1.021 248 E CA 1.797 58.004 56.400 -0.323 0.000 0.825 248 E CB -0.353 29.225 29.700 -0.204 0.000 0.756 248 E HN 0.585 nan 8.360 nan 0.000 0.454 249 I N -0.045 120.020 120.570 -0.841 0.000 2.277 249 I HA -0.094 4.077 4.170 0.001 0.000 0.243 249 I C 2.479 178.093 176.117 -0.838 0.000 1.094 249 I CA 1.079 61.639 61.300 -1.233 0.000 1.393 249 I CB -0.253 36.854 38.000 -1.488 0.000 1.078 249 I HN 0.122 nan 8.210 nan 0.000 0.417 250 G N -0.077 108.459 108.800 -0.440 0.000 2.551 250 G HA2 0.047 4.008 3.960 0.001 0.000 0.216 250 G HA3 0.047 4.008 3.960 0.001 0.000 0.216 250 G C 1.508 176.363 174.900 -0.074 0.000 1.137 250 G CA 0.720 45.755 45.100 -0.108 0.000 0.798 250 G HN 0.458 nan 8.290 nan 0.000 0.536 251 A N -0.866 121.849 122.820 -0.175 0.000 2.288 251 A HA 0.463 4.784 4.320 0.001 0.000 0.216 251 A C 2.214 179.717 177.584 -0.136 0.000 1.199 251 A CA 0.213 52.165 52.037 -0.141 0.000 0.891 251 A CB 0.312 19.194 19.000 -0.197 0.000 0.923 251 A HN 0.133 nan 8.150 nan 0.000 0.500 252 R N -0.638 119.749 120.500 -0.188 0.000 3.007 252 R HA 0.169 4.510 4.340 0.001 0.000 0.162 252 R C 1.117 177.303 176.300 -0.190 0.000 1.083 252 R CA 0.507 56.506 56.100 -0.169 0.000 1.093 252 R CB -0.918 29.271 30.300 -0.185 0.000 1.305 252 R HN 0.330 nan 8.270 nan 0.000 0.511 253 N N 1.151 119.648 118.700 -0.339 0.000 2.094 253 N HA -0.112 4.628 4.740 0.001 0.000 0.191 253 N C 1.760 177.203 175.510 -0.111 0.000 1.023 253 N CA 1.449 54.268 53.050 -0.384 0.000 0.857 253 N CB -0.187 37.661 38.487 -1.066 0.000 1.013 253 N HN 0.200 nan 8.380 nan 0.000 0.426 254 F N -0.091 119.689 119.950 -0.284 0.000 2.530 254 F HA 0.192 4.720 4.527 0.001 0.000 0.292 254 F C 2.047 177.838 175.800 -0.016 0.000 1.109 254 F CA -0.065 57.858 58.000 -0.129 0.000 1.450 254 F CB 0.335 39.243 39.000 -0.154 0.000 1.114 254 F HN 0.025 nan 8.300 nan 0.000 0.560 255 A N -1.258 121.646 122.820 0.140 0.000 2.343 255 A HA 0.100 4.421 4.320 0.001 0.000 0.223 255 A C -0.066 177.558 177.584 0.067 0.000 1.214 255 A CA -0.091 51.999 52.037 0.088 0.000 0.900 255 A CB -0.156 18.873 19.000 0.048 0.000 0.942 255 A HN -0.042 nan 8.150 nan 0.000 0.507 256 D N 0.636 121.066 120.400 0.051 0.000 2.304 256 D HA 0.252 4.893 4.640 0.001 0.000 0.250 256 D C 0.221 176.600 176.300 0.132 0.000 1.107 256 D CA -0.169 53.884 54.000 0.089 0.000 0.885 256 D CB 1.061 41.861 40.800 0.001 0.000 1.192 256 D HN 0.056 nan 8.370 nan 0.000 0.436 257 D N 0.605 121.138 120.400 0.221 0.000 2.205 257 D HA -0.264 4.376 4.640 0.001 0.000 0.190 257 D C 1.824 178.263 176.300 0.232 0.000 1.002 257 D CA 1.662 55.783 54.000 0.201 0.000 0.848 257 D CB -0.388 40.521 40.800 0.182 0.000 0.975 257 D HN 0.640 nan 8.370 nan 0.000 0.449 258 Y N 0.394 120.711 120.300 0.029 0.000 2.483 258 Y HA 0.036 4.586 4.550 0.001 0.000 0.291 258 Y C 1.250 177.172 175.900 0.037 0.000 1.143 258 Y CA 0.492 58.608 58.100 0.025 0.000 1.289 258 Y CB -0.511 37.961 38.460 0.019 0.000 0.983 258 Y HN -0.175 nan 8.280 nan 0.000 0.556 259 R N -0.380 119.974 120.500 -0.243 0.000 2.103 259 R HA 0.122 4.462 4.340 0.001 0.000 0.155 259 R C 1.181 177.478 176.300 -0.006 0.000 1.173 259 R CA -0.225 55.775 56.100 -0.166 0.000 1.504 259 R CB -1.380 28.819 30.300 -0.169 0.000 1.742 259 R HN 0.239 nan 8.270 nan 0.000 0.595 260 Y N 1.732 122.063 120.300 0.051 0.000 2.680 260 Y HA -0.026 4.525 4.550 0.001 0.000 0.303 260 Y C 0.614 176.545 175.900 0.051 0.000 1.166 260 Y CA 0.396 58.552 58.100 0.093 0.000 1.344 260 Y CB -1.012 37.588 38.460 0.233 0.000 1.002 260 Y HN 0.512 nan 8.280 nan 0.000 0.537 261 N N 0.773 119.567 118.700 0.157 0.000 2.837 261 N HA -0.251 4.489 4.740 0.001 0.000 0.293 261 N C 0.735 176.304 175.510 0.099 0.000 1.035 261 N CA -0.193 52.925 53.050 0.113 0.000 0.831 261 N CB -0.300 38.239 38.487 0.088 0.000 0.957 261 N HN 0.279 nan 8.380 nan 0.000 0.594 262 M N 1.510 121.170 119.600 0.099 0.000 2.441 262 M HA 0.040 4.521 4.480 0.001 0.000 0.244 262 M C 1.838 178.167 176.300 0.049 0.000 1.122 262 M CA 0.090 55.414 55.300 0.039 0.000 1.041 262 M CB -0.157 32.414 32.600 -0.049 0.000 1.438 262 M HN 0.471 nan 8.290 nan 0.000 0.484 263 L N 1.240 122.516 121.223 0.089 0.000 1.990 263 L HA -0.208 4.132 4.340 0.001 0.000 0.213 263 L C -0.213 176.769 176.870 0.185 0.000 1.072 263 L CA 1.975 56.887 54.840 0.120 0.000 0.755 263 L CB -2.120 39.989 42.059 0.083 0.000 0.889 263 L HN 0.168 nan 8.230 nan 0.000 0.432 264 P HA -0.250 nan 4.420 nan 0.000 0.214 264 P C 1.513 178.834 177.300 0.035 0.000 1.163 264 P CA 2.533 65.765 63.100 0.219 0.000 0.883 264 P CB -0.048 31.750 31.700 0.163 0.000 0.788 265 K N 0.390 120.781 120.400 -0.016 0.000 2.063 265 K HA -0.116 4.204 4.320 0.001 0.000 0.208 265 K C 2.405 178.916 176.600 -0.149 0.000 1.048 265 K CA 2.180 58.407 56.287 -0.099 0.000 0.928 265 K CB -1.925 30.517 32.500 -0.096 0.000 0.713 265 K HN 0.056 nan 8.250 nan 0.000 0.442 266 V N 0.895 120.761 119.914 -0.080 0.000 2.255 266 V HA -0.236 3.885 4.120 0.001 0.000 0.247 266 V C 2.934 178.997 176.094 -0.052 0.000 1.051 266 V CA 2.104 64.372 62.300 -0.053 0.000 1.018 266 V CB -0.951 30.922 31.823 0.084 0.000 0.641 266 V HN 0.710 nan 8.190 nan 0.000 0.445 267 A N -0.667 122.172 122.820 0.032 0.000 1.865 267 A HA -0.261 4.060 4.320 0.001 0.000 0.217 267 A C 2.531 180.038 177.584 -0.128 0.000 1.191 267 A CA 2.423 54.488 52.037 0.048 0.000 0.623 267 A CB -1.007 18.145 19.000 0.255 0.000 0.826 267 A HN 0.482 nan 8.150 nan 0.000 0.444 268 S N -0.910 114.681 115.700 -0.183 0.000 2.414 268 S HA -0.267 4.203 4.470 0.001 0.000 0.225 268 S C 1.994 176.357 174.600 -0.395 0.000 1.041 268 S CA 1.851 59.894 58.200 -0.262 0.000 1.114 268 S CB -1.082 61.974 63.200 -0.239 0.000 1.064 268 S HN 0.676 nan 8.310 nan 0.000 0.420 269 C N 2.236 121.198 119.300 -0.563 0.000 2.396 269 C HA -0.146 4.315 4.460 0.001 0.000 0.279 269 C C 2.435 176.706 174.990 -1.199 0.000 1.229 269 C CA 1.523 59.925 59.018 -1.026 0.000 1.801 269 C CB -1.702 25.164 27.740 -1.457 0.000 2.050 269 C HN 0.846 nan 8.230 nan 0.000 0.491 270 M N 0.246 119.379 119.600 -0.778 0.000 2.652 270 M HA 0.360 4.841 4.480 0.001 0.000 0.226 270 M C 1.189 177.346 176.300 -0.238 0.000 1.244 270 M CA 0.896 55.923 55.300 -0.455 0.000 0.986 270 M CB -0.470 31.945 32.600 -0.308 0.000 1.666 270 M HN 0.258 nan 8.290 nan 0.000 0.460 271 G N 1.312 109.958 108.800 -0.257 0.000 2.196 271 G HA2 -0.266 3.694 3.960 0.001 0.000 0.268 271 G HA3 -0.266 3.694 3.960 0.001 0.000 0.268 271 G C 0.110 174.949 174.900 -0.101 0.000 0.975 271 G CA 0.713 45.723 45.100 -0.151 0.000 0.648 271 G HN 0.577 nan 8.290 nan 0.000 0.538 272 L N 0.836 122.010 121.223 -0.083 0.000 2.472 272 L HA 0.486 4.826 4.340 0.001 0.000 0.260 272 L C 0.564 177.357 176.870 -0.128 0.000 1.209 272 L CA -0.067 54.749 54.840 -0.040 0.000 0.817 272 L CB 0.428 42.525 42.059 0.063 0.000 1.106 272 L HN 0.448 nan 8.230 nan 0.000 0.479 273 D N -2.310 118.005 120.400 -0.142 0.000 2.280 273 D HA 0.142 4.783 4.640 0.001 0.000 0.236 273 D C 0.741 176.712 176.300 -0.548 0.000 1.082 273 D CA -0.601 53.243 54.000 -0.260 0.000 0.834 273 D CB 1.477 42.181 40.800 -0.161 0.000 1.100 273 D HN 0.617 nan 8.370 nan 0.000 0.486 274 T N 0.439 114.518 114.554 -0.792 0.000 3.118 274 T HA -0.091 4.259 4.350 0.001 0.000 0.260 274 T C 1.229 175.447 174.700 -0.803 0.000 1.139 274 T CA 0.236 61.449 62.100 -1.477 0.000 1.085 274 T CB -0.358 67.777 68.868 -1.221 0.000 0.934 274 T HN 0.212 nan 8.240 nan 0.000 0.518 275 N N 1.858 120.307 118.700 -0.417 0.000 2.036 275 N HA -0.029 4.712 4.740 0.001 0.000 0.195 275 N C 0.710 176.183 175.510 -0.061 0.000 1.037 275 N CA 1.189 54.127 53.050 -0.187 0.000 0.855 275 N CB -0.318 38.092 38.487 -0.128 0.000 1.033 275 N HN 0.480 nan 8.380 nan 0.000 0.423 276 S N -0.400 115.294 115.700 -0.010 0.000 2.454 276 S HA 0.329 4.800 4.470 0.001 0.000 0.306 276 S C 0.627 175.423 174.600 0.326 0.000 1.100 276 S CA -0.836 57.438 58.200 0.124 0.000 1.087 276 S CB 0.700 63.947 63.200 0.079 0.000 1.019 276 S HN 0.112 nan 8.310 nan 0.000 0.480 277 N N 3.385 122.272 118.700 0.311 0.000 2.188 277 N HA -0.051 4.689 4.740 0.001 0.000 0.184 277 N C 1.718 177.324 175.510 0.159 0.000 1.018 277 N CA 1.251 54.467 53.050 0.275 0.000 0.858 277 N CB -0.465 38.101 38.487 0.132 0.000 0.989 277 N HN 0.760 nan 8.380 nan 0.000 0.426 278 A N 0.644 123.540 122.820 0.127 0.000 2.272 278 A HA -0.090 4.230 4.320 0.001 0.000 0.213 278 A C 2.056 179.700 177.584 0.100 0.000 1.183 278 A CA 1.468 53.557 52.037 0.087 0.000 0.719 278 A CB -0.438 18.603 19.000 0.068 0.000 0.771 278 A HN 0.423 nan 8.150 nan 0.000 0.484 279 S N -1.212 114.585 115.700 0.162 0.000 2.517 279 S HA 0.290 4.761 4.470 0.001 0.000 0.214 279 S C 0.732 175.428 174.600 0.160 0.000 0.991 279 S CA 0.332 58.630 58.200 0.164 0.000 0.906 279 S CB -0.506 62.815 63.200 0.202 0.000 0.789 279 S HN 0.739 nan 8.310 nan 0.000 0.513 280 L N 1.558 122.852 121.223 0.120 0.000 3.634 280 L HA -0.167 4.174 4.340 0.001 0.000 0.423 280 L C 1.578 178.447 176.870 -0.001 0.000 1.253 280 L CA 0.545 55.376 54.840 -0.014 0.000 0.885 280 L CB -2.262 39.798 42.059 0.002 0.000 1.789 280 L HN 0.701 nan 8.230 nan 0.000 0.904 281 W N -0.183 121.128 121.300 0.018 0.000 2.363 281 W HA -0.134 4.526 4.660 0.001 0.000 0.296 281 W C 1.768 178.301 176.519 0.024 0.000 1.212 281 W CA 1.261 58.616 57.345 0.017 0.000 1.260 281 W CB -0.839 28.621 29.460 0.000 0.000 1.131 281 W HN 0.283 nan 8.180 nan 0.000 0.530 282 K N 1.217 121.103 120.400 -0.856 0.000 2.034 282 K HA -0.226 4.095 4.320 0.001 0.000 0.214 282 K C 1.501 177.952 176.600 -0.248 0.000 1.051 282 K CA 2.708 58.565 56.287 -0.717 0.000 0.931 282 K CB -0.595 31.397 32.500 -0.847 0.000 0.715 282 K HN 0.110 nan 8.250 nan 0.000 0.446 283 D N 0.542 120.826 120.400 -0.194 0.000 2.097 283 D HA -0.134 4.506 4.640 0.001 0.000 0.195 283 D C 1.865 178.172 176.300 0.011 0.000 0.989 283 D CA 1.209 55.166 54.000 -0.073 0.000 0.827 283 D CB -0.041 40.724 40.800 -0.057 0.000 0.966 283 D HN 0.140 nan 8.370 nan 0.000 0.456 284 K N 0.738 121.168 120.400 0.049 0.000 2.063 284 K HA -0.116 4.205 4.320 0.001 0.000 0.208 284 K C 2.252 178.938 176.600 0.144 0.000 1.048 284 K CA 1.171 57.524 56.287 0.110 0.000 0.928 284 K CB -0.356 32.226 32.500 0.137 0.000 0.713 284 K HN 0.142 nan 8.250 nan 0.000 0.442 285 A N 2.204 125.109 122.820 0.141 0.000 1.859 285 A HA -0.188 4.132 4.320 0.001 0.000 0.217 285 A C 2.273 179.959 177.584 0.170 0.000 1.198 285 A CA 1.379 53.524 52.037 0.179 0.000 0.629 285 A CB -0.913 18.188 19.000 0.168 0.000 0.830 285 A HN 0.209 nan 8.150 nan 0.000 0.446 286 L N -0.355 120.926 121.223 0.096 0.000 2.034 286 L HA -0.285 4.056 4.340 0.001 0.000 0.217 286 L C 2.602 179.531 176.870 0.099 0.000 1.077 286 L CA 1.942 56.826 54.840 0.073 0.000 0.769 286 L CB -0.585 41.479 42.059 0.010 0.000 0.890 286 L HN 0.349 nan 8.230 nan 0.000 0.435 287 V N -0.489 119.493 119.914 0.112 0.000 2.220 287 V HA -0.286 3.834 4.120 0.001 0.000 0.246 287 V C 2.469 178.654 176.094 0.152 0.000 1.049 287 V CA 1.995 64.371 62.300 0.126 0.000 1.003 287 V CB -0.703 31.199 31.823 0.131 0.000 0.634 287 V HN 0.450 nan 8.190 nan 0.000 0.444 288 E N 0.202 120.546 120.200 0.238 0.000 2.097 288 E HA -0.243 4.108 4.350 0.001 0.000 0.196 288 E C 2.092 178.823 176.600 0.217 0.000 1.000 288 E CA 1.269 57.871 56.400 0.337 0.000 0.804 288 E CB -0.678 29.358 29.700 0.562 0.000 0.740 288 E HN 0.478 nan 8.360 nan 0.000 0.454 289 L N 1.489 122.889 121.223 0.295 0.000 2.191 289 L HA -0.062 4.278 4.340 0.001 0.000 0.212 289 L C 1.510 178.488 176.870 0.179 0.000 1.103 289 L CA 1.556 56.602 54.840 0.343 0.000 0.769 289 L CB -0.363 41.898 42.059 0.336 0.000 0.908 289 L HN -0.006 nan 8.230 nan 0.000 0.438 290 N N -0.833 117.926 118.700 0.099 0.000 2.402 290 N HA 0.017 4.758 4.740 0.001 0.000 0.174 290 N C 1.756 177.274 175.510 0.013 0.000 1.027 290 N CA 0.730 53.808 53.050 0.046 0.000 0.891 290 N CB 0.249 38.757 38.487 0.034 0.000 1.016 290 N HN 0.248 nan 8.380 nan 0.000 0.439 291 I N 1.968 122.521 120.570 -0.028 0.000 2.127 291 I HA -0.215 3.955 4.170 0.001 0.000 0.241 291 I C 2.458 178.454 176.117 -0.202 0.000 1.075 291 I CA 0.842 62.063 61.300 -0.130 0.000 1.334 291 I CB -1.408 36.443 38.000 -0.249 0.000 1.040 291 I HN -0.006 nan 8.210 nan 0.000 0.405 292 A N 0.560 123.175 122.820 -0.342 0.000 1.927 292 A HA -0.195 4.125 4.320 0.001 0.000 0.220 292 A C 2.560 180.162 177.584 0.029 0.000 1.185 292 A CA 2.300 54.136 52.037 -0.335 0.000 0.639 292 A CB -1.024 17.555 19.000 -0.702 0.000 0.820 292 A HN 0.279 nan 8.150 nan 0.000 0.451 293 V N -0.239 119.719 119.914 0.074 0.000 2.283 293 V HA -0.224 3.896 4.120 0.001 0.000 0.243 293 V C 2.569 178.742 176.094 0.132 0.000 1.039 293 V CA 1.865 64.253 62.300 0.147 0.000 1.016 293 V CB -0.774 31.074 31.823 0.041 0.000 0.650 293 V HN 0.574 nan 8.190 nan 0.000 0.449 294 L N -1.027 120.225 121.223 0.050 0.000 2.013 294 L HA -0.262 4.079 4.340 0.001 0.000 0.212 294 L C 2.520 179.444 176.870 0.089 0.000 1.073 294 L CA 2.412 57.280 54.840 0.047 0.000 0.753 294 L CB -0.787 41.297 42.059 0.042 0.000 0.890 294 L HN 0.480 nan 8.230 nan 0.000 0.432 295 Y N 0.632 120.906 120.300 -0.043 0.000 2.053 295 Y HA -0.331 4.220 4.550 0.001 0.000 0.277 295 Y C 2.773 178.669 175.900 -0.006 0.000 1.159 295 Y CA 1.867 59.928 58.100 -0.066 0.000 1.125 295 Y CB -0.606 37.751 38.460 -0.172 0.000 0.969 295 Y HN 0.082 nan 8.280 nan 0.000 0.492 296 S N 0.081 115.707 115.700 -0.122 0.000 2.392 296 S HA -0.308 4.162 4.470 0.001 0.000 0.225 296 S C 1.721 176.223 174.600 -0.163 0.000 1.041 296 S CA 1.908 59.990 58.200 -0.197 0.000 1.100 296 S CB -1.190 62.058 63.200 0.079 0.000 1.029 296 S HN 0.613 nan 8.310 nan 0.000 0.424 297 Y N 1.968 122.203 120.300 -0.109 0.000 2.062 297 Y HA -0.255 4.296 4.550 0.001 0.000 0.276 297 Y C 2.459 178.292 175.900 -0.111 0.000 1.189 297 Y CA 1.616 59.675 58.100 -0.068 0.000 1.130 297 Y CB -0.477 37.975 38.460 -0.012 0.000 0.959 297 Y HN 0.212 nan 8.280 nan 0.000 0.499 298 K N 0.007 120.417 120.400 0.015 0.000 2.009 298 K HA -0.251 4.070 4.320 0.001 0.000 0.210 298 K C 2.182 178.702 176.600 -0.133 0.000 1.049 298 K CA 1.637 57.889 56.287 -0.059 0.000 0.929 298 K CB -0.304 32.156 32.500 -0.066 0.000 0.714 298 K HN 0.159 nan 8.250 nan 0.000 0.440 299 K N 0.481 120.726 120.400 -0.258 0.000 2.228 299 K HA -0.193 4.128 4.320 0.001 0.000 0.205 299 K C 1.748 178.241 176.600 -0.178 0.000 1.045 299 K CA 1.506 57.628 56.287 -0.275 0.000 0.931 299 K CB -0.038 32.176 32.500 -0.476 0.000 0.727 299 K HN 0.195 nan 8.250 nan 0.000 0.458 300 A N -0.694 122.026 122.820 -0.167 0.000 2.147 300 A HA 0.210 4.530 4.320 0.001 0.000 0.211 300 A C 1.382 178.908 177.584 -0.096 0.000 1.160 300 A CA 1.031 52.987 52.037 -0.134 0.000 0.781 300 A CB 0.157 19.051 19.000 -0.176 0.000 0.842 300 A HN 0.479 nan 8.150 nan 0.000 0.475 301 G N -1.511 107.240 108.800 -0.081 0.000 2.159 301 G HA2 -0.173 3.788 3.960 0.001 0.000 0.227 301 G HA3 -0.173 3.788 3.960 0.001 0.000 0.227 301 G C 0.136 175.015 174.900 -0.036 0.000 0.986 301 G CA 0.021 45.085 45.100 -0.059 0.000 0.651 301 G HN 0.764 nan 8.290 nan 0.000 0.523 302 V N 1.827 121.739 119.914 -0.004 0.000 2.614 302 V HA 0.453 4.573 4.120 0.001 0.000 0.291 302 V C 1.127 177.282 176.094 0.102 0.000 1.049 302 V CA 0.235 62.584 62.300 0.082 0.000 1.038 302 V CB 1.554 33.470 31.823 0.156 0.000 0.980 302 V HN 0.396 nan 8.190 nan 0.000 0.481 303 S N 5.797 121.511 115.700 0.023 0.000 2.481 303 S HA 0.468 4.938 4.470 0.001 0.000 0.282 303 S C -0.239 174.321 174.600 -0.067 0.000 1.243 303 S CA 0.093 58.198 58.200 -0.158 0.000 1.078 303 S CB -0.064 62.938 63.200 -0.331 0.000 0.916 303 S HN 0.603 nan 8.310 nan 0.000 0.495 304 I N 3.063 123.558 120.570 -0.126 0.000 3.191 304 I HA 0.749 4.919 4.170 0.001 0.000 0.313 304 I C -1.423 174.685 176.117 -0.015 0.000 1.193 304 I CA -0.848 60.444 61.300 -0.012 0.000 0.968 304 I CB 2.010 39.987 38.000 -0.038 0.000 1.262 304 I HN 0.415 nan 8.210 nan 0.000 0.456 305 V N 4.929 124.925 119.914 0.137 0.000 2.851 305 V HA 0.445 4.566 4.120 0.001 0.000 0.307 305 V C -1.451 174.736 176.094 0.156 0.000 1.129 305 V CA -0.506 61.903 62.300 0.180 0.000 0.932 305 V CB 2.112 34.161 31.823 0.376 0.000 1.024 305 V HN 0.841 nan 8.190 nan 0.000 0.426 306 D N 5.115 125.596 120.400 0.135 0.000 2.354 306 D HA 0.156 4.796 4.640 0.001 0.000 0.247 306 D C 1.013 177.411 176.300 0.165 0.000 1.138 306 D CA -0.126 53.968 54.000 0.156 0.000 0.958 306 D CB 0.792 41.653 40.800 0.101 0.000 1.144 306 D HN 0.809 nan 8.370 nan 0.000 0.458 307 H N 0.603 119.689 119.070 0.027 0.000 2.456 307 H HA -0.134 4.423 4.556 0.001 0.000 0.296 307 H C 1.071 176.341 175.328 -0.096 0.000 1.079 307 H CA 1.378 57.389 56.048 -0.063 0.000 1.322 307 H CB -0.886 28.776 29.762 -0.168 0.000 1.388 307 H HN 0.552 nan 8.280 nan 0.000 0.538 308 H N 0.813 119.735 119.070 -0.248 0.000 2.326 308 H HA -0.034 4.522 4.556 0.001 0.000 0.301 308 H C 2.179 177.525 175.328 0.030 0.000 1.081 308 H CA 2.263 58.244 56.048 -0.112 0.000 1.334 308 H CB -0.075 29.579 29.762 -0.180 0.000 1.385 308 H HN 0.326 nan 8.280 nan 0.000 0.504 309 T N 0.535 115.184 114.554 0.157 0.000 2.746 309 T HA -0.183 4.167 4.350 0.001 0.000 0.267 309 T C 2.339 177.163 174.700 0.207 0.000 1.039 309 T CA 1.107 63.310 62.100 0.172 0.000 1.142 309 T CB -0.558 68.410 68.868 0.167 0.000 0.866 309 T HN 0.479 nan 8.240 nan 0.000 0.444 310 A N 1.965 124.910 122.820 0.208 0.000 1.849 310 A HA -0.009 4.311 4.320 0.001 0.000 0.217 310 A C 2.706 180.437 177.584 0.246 0.000 1.202 310 A CA 2.368 54.541 52.037 0.227 0.000 0.629 310 A CB -1.506 17.595 19.000 0.169 0.000 0.834 310 A HN 0.523 nan 8.150 nan 0.000 0.447 311 A N -0.403 122.551 122.820 0.223 0.000 1.881 311 A HA -0.316 4.005 4.320 0.001 0.000 0.219 311 A C 2.185 179.999 177.584 0.383 0.000 1.215 311 A CA 3.040 55.283 52.037 0.343 0.000 0.648 311 A CB -0.659 18.506 19.000 0.276 0.000 0.832 311 A HN 0.525 nan 8.150 nan 0.000 0.455 312 R N 0.174 120.825 120.500 0.251 0.000 2.103 312 R HA -0.191 4.150 4.340 0.001 0.000 0.242 312 R C 2.207 178.598 176.300 0.151 0.000 1.142 312 R CA 2.436 58.634 56.100 0.164 0.000 0.960 312 R CB -0.829 29.551 30.300 0.133 0.000 0.858 312 R HN 0.768 nan 8.270 nan 0.000 0.439 313 Q N -1.488 118.429 119.800 0.194 0.000 2.230 313 Q HA -0.084 4.257 4.340 0.001 0.000 0.202 313 Q C 1.736 177.851 176.000 0.192 0.000 0.963 313 Q CA 1.061 56.953 55.803 0.148 0.000 0.866 313 Q CB -0.211 28.629 28.738 0.169 0.000 0.931 313 Q HN 0.306 nan 8.270 nan 0.000 0.452 314 F N 1.884 121.908 119.950 0.124 0.000 2.206 314 F HA -0.120 4.407 4.527 0.001 0.000 0.298 314 F C 2.294 178.257 175.800 0.272 0.000 1.090 314 F CA 1.378 59.487 58.000 0.182 0.000 1.323 314 F CB -0.144 38.965 39.000 0.181 0.000 1.028 314 F HN 0.001 nan 8.300 nan 0.000 0.492 315 Q N -0.251 119.624 119.800 0.124 0.000 2.084 315 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 315 Q C 2.035 177.968 176.000 -0.112 0.000 0.978 315 Q CA 1.573 57.285 55.803 -0.151 0.000 0.844 315 Q CB -0.173 28.341 28.738 -0.375 0.000 0.898 315 Q HN 0.367 nan 8.270 nan 0.000 0.426 316 L N -0.038 121.169 121.223 -0.027 0.000 2.083 316 L HA -0.128 4.213 4.340 0.001 0.000 0.209 316 L C 2.054 178.912 176.870 -0.021 0.000 1.083 316 L CA 1.485 56.309 54.840 -0.025 0.000 0.752 316 L CB -1.019 41.040 42.059 -0.001 0.000 0.899 316 L HN 0.332 nan 8.230 nan 0.000 0.433 317 F N 0.749 120.611 119.950 -0.148 0.000 2.134 317 F HA -0.190 4.337 4.527 0.001 0.000 0.299 317 F C 2.314 177.991 175.800 -0.206 0.000 1.097 317 F CA 1.590 59.493 58.000 -0.161 0.000 1.264 317 F CB -0.176 38.745 39.000 -0.131 0.000 1.001 317 F HN 0.214 nan 8.300 nan 0.000 0.479 318 E N -0.117 119.865 120.200 -0.363 0.000 2.072 318 E HA -0.240 4.111 4.350 0.001 0.000 0.191 318 E C 2.190 178.611 176.600 -0.299 0.000 0.985 318 E CA 1.458 57.615 56.400 -0.405 0.000 0.801 318 E CB -0.349 29.202 29.700 -0.248 0.000 0.750 318 E HN 0.615 nan 8.360 nan 0.000 0.452 319 Q N 0.863 120.541 119.800 -0.203 0.000 2.020 319 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 319 Q C 2.322 178.230 176.000 -0.154 0.000 0.982 319 Q CA 1.297 57.014 55.803 -0.144 0.000 0.838 319 Q CB -0.219 28.460 28.738 -0.098 0.000 0.899 319 Q HN 0.366 nan 8.270 nan 0.000 0.423 320 Q N 0.340 120.045 119.800 -0.158 0.000 2.096 320 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 320 Q C 2.007 177.897 176.000 -0.184 0.000 0.982 320 Q CA 0.970 56.698 55.803 -0.126 0.000 0.850 320 Q CB -0.030 28.672 28.738 -0.059 0.000 0.901 320 Q HN 0.315 nan 8.270 nan 0.000 0.422 321 E N 0.919 120.896 120.200 -0.373 0.000 2.153 321 E HA -0.199 4.151 4.350 0.001 0.000 0.194 321 E C 1.840 178.299 176.600 -0.234 0.000 0.988 321 E CA 1.463 57.616 56.400 -0.411 0.000 0.811 321 E CB -0.039 29.212 29.700 -0.748 0.000 0.746 321 E HN 0.476 nan 8.360 nan 0.000 0.466 322 K N 0.293 120.578 120.400 -0.192 0.000 2.137 322 K HA 0.144 4.465 4.320 0.001 0.000 0.202 322 K C 2.074 178.628 176.600 -0.076 0.000 1.052 322 K CA 1.133 57.352 56.287 -0.113 0.000 0.961 322 K CB -0.209 32.233 32.500 -0.097 0.000 0.741 322 K HN -0.020 nan 8.250 nan 0.000 0.452 323 A N 0.856 123.630 122.820 -0.076 0.000 2.178 323 A HA 0.082 4.403 4.320 0.001 0.000 0.218 323 A C 2.198 179.764 177.584 -0.030 0.000 1.157 323 A CA 1.405 53.414 52.037 -0.046 0.000 0.689 323 A CB -0.598 18.378 19.000 -0.040 0.000 0.787 323 A HN 0.540 nan 8.150 nan 0.000 0.465 324 A N -2.626 120.171 122.820 -0.039 0.000 2.140 324 A HA 0.458 4.779 4.320 0.001 0.000 0.209 324 A C 1.791 179.368 177.584 -0.012 0.000 1.181 324 A CA 1.174 53.203 52.037 -0.013 0.000 0.824 324 A CB -0.213 18.785 19.000 -0.003 0.000 0.879 324 A HN 1.703 nan 8.150 nan 0.000 0.480 325 G N -0.901 107.882 108.800 -0.028 0.000 2.218 325 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 325 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 325 G C 0.345 175.243 174.900 -0.004 0.000 0.994 325 G CA 0.028 45.120 45.100 -0.013 0.000 0.637 325 G HN 0.541 nan 8.290 nan 0.000 0.505 326 R N 0.671 121.155 120.500 -0.026 0.000 2.490 326 R HA 0.546 4.887 4.340 0.001 0.000 0.278 326 R C 0.656 176.956 176.300 -0.001 0.000 1.069 326 R CA -0.079 56.017 56.100 -0.007 0.000 1.080 326 R CB 0.437 30.696 30.300 -0.069 0.000 1.030 326 R HN 0.745 nan 8.270 nan 0.000 0.491 327 H N -1.183 117.851 119.070 -0.059 0.000 2.488 327 H HA 0.466 5.022 4.556 0.001 0.000 0.347 327 H C -0.783 174.518 175.328 -0.045 0.000 1.174 327 H CA -0.975 55.041 56.048 -0.053 0.000 1.307 327 H CB 1.285 31.031 29.762 -0.026 0.000 1.517 327 H HN 0.238 nan 8.280 nan 0.000 0.554 328 V N 2.975 122.704 119.914 -0.307 0.000 2.483 328 V HA 0.411 4.532 4.120 0.001 0.000 0.295 328 V C -0.482 175.479 176.094 -0.221 0.000 1.035 328 V CA -0.145 61.991 62.300 -0.273 0.000 0.896 328 V CB 1.494 33.253 31.823 -0.106 0.000 0.986 328 V HN 1.143 nan 8.190 nan 0.000 0.447 329 T N 3.688 118.158 114.554 -0.140 0.000 2.855 329 T HA 0.927 5.277 4.350 0.001 0.000 0.281 329 T C 0.019 174.805 174.700 0.144 0.000 1.007 329 T CA -0.170 61.932 62.100 0.003 0.000 1.009 329 T CB 1.660 70.494 68.868 -0.057 0.000 0.983 329 T HN 1.233 nan 8.240 nan 0.000 0.455 330 G N 0.185 109.094 108.800 0.181 0.000 2.600 330 G HA2 0.534 4.495 3.960 0.001 0.000 0.293 330 G HA3 0.534 4.495 3.960 0.001 0.000 0.293 330 G C -2.154 172.805 174.900 0.097 0.000 1.408 330 G CA -0.657 44.495 45.100 0.087 0.000 0.782 330 G HN 0.707 nan 8.290 nan 0.000 0.482 331 D N -0.545 119.869 120.400 0.024 0.000 2.389 331 D HA 0.128 4.769 4.640 0.001 0.000 0.256 331 D C 0.308 176.722 176.300 0.190 0.000 1.239 331 D CA -0.732 53.345 54.000 0.128 0.000 0.925 331 D CB 1.261 42.097 40.800 0.059 0.000 1.145 331 D HN 0.375 nan 8.370 nan 0.000 0.542 332 W N 3.224 124.580 121.300 0.093 0.000 2.304 332 W HA -0.303 4.358 4.660 0.001 0.000 0.315 332 W C 2.332 178.908 176.519 0.096 0.000 1.233 332 W CA 3.074 60.482 57.345 0.105 0.000 1.261 332 W CB -0.213 29.344 29.460 0.162 0.000 1.150 332 W HN 0.494 nan 8.180 nan 0.000 0.494 333 T N -3.589 111.243 114.554 0.463 0.000 2.869 333 T HA -0.289 4.061 4.350 0.001 0.000 0.270 333 T C 1.151 175.919 174.700 0.113 0.000 1.082 333 T CA 1.496 63.782 62.100 0.310 0.000 1.123 333 T CB -0.828 68.254 68.868 0.356 0.000 0.856 333 T HN 0.308 nan 8.240 nan 0.000 0.499 334 W N 0.072 121.350 121.300 -0.037 0.000 3.005 334 W HA 0.599 5.260 4.660 0.001 0.000 0.374 334 W C 1.438 177.844 176.519 -0.188 0.000 1.076 334 W CA -0.801 56.491 57.345 -0.087 0.000 1.794 334 W CB 0.205 29.635 29.460 -0.051 0.000 1.113 334 W HN 0.201 nan 8.180 nan 0.000 0.584 335 L N 0.138 121.295 121.223 -0.110 0.000 2.467 335 L HA 0.222 4.563 4.340 0.001 0.000 0.213 335 L C 1.124 177.803 176.870 -0.318 0.000 1.053 335 L CA -0.011 54.663 54.840 -0.277 0.000 0.847 335 L CB -0.236 41.575 42.059 -0.413 0.000 1.075 335 L HN -0.236 nan 8.230 nan 0.000 0.479 336 I N 0.981 121.290 120.570 -0.434 0.000 2.752 336 I HA 0.070 4.240 4.170 0.001 0.000 0.286 336 I C -2.045 173.907 176.117 -0.276 0.000 1.180 336 I CA -1.601 59.447 61.300 -0.420 0.000 1.404 336 I CB -0.599 37.031 38.000 -0.617 0.000 1.389 336 I HN -0.094 nan 8.210 nan 0.000 0.549 337 P HA 0.090 nan 4.420 nan 0.000 0.268 337 P C -1.899 175.267 177.300 -0.225 0.000 1.204 337 P CA -1.376 61.607 63.100 -0.194 0.000 0.768 337 P CB 0.083 31.710 31.700 -0.122 0.000 0.842 338 P HA -0.046 nan 4.420 nan 0.000 0.234 338 P C 0.019 177.194 177.300 -0.209 0.000 1.162 338 P CA 0.810 63.782 63.100 -0.214 0.000 0.759 338 P CB 0.229 31.801 31.700 -0.213 0.000 0.813 339 L N -1.043 120.024 121.223 -0.260 0.000 2.436 339 L HA 0.351 4.691 4.340 0.001 0.000 0.268 339 L C 0.000 176.799 176.870 -0.119 0.000 0.974 339 L CA -0.303 54.407 54.840 -0.216 0.000 0.826 339 L CB 1.648 43.499 42.059 -0.347 0.000 1.291 339 L HN -0.213 nan 8.230 nan 0.000 0.406 340 S N 4.024 119.689 115.700 -0.059 0.000 3.410 340 S HA -0.115 4.356 4.470 0.001 0.000 0.369 340 S C -1.616 172.923 174.600 -0.102 0.000 0.961 340 S CA 0.803 58.984 58.200 -0.033 0.000 1.248 340 S CB -1.111 62.150 63.200 0.102 0.000 0.914 340 S HN 0.786 nan 8.310 nan 0.000 0.497 341 P HA 0.011 nan 4.420 nan 0.000 0.226 341 P C 0.956 177.974 177.300 -0.470 0.000 1.153 341 P CA 1.216 64.168 63.100 -0.247 0.000 0.777 341 P CB 0.010 31.586 31.700 -0.207 0.000 0.794 342 A N 0.059 122.452 122.820 -0.712 0.000 2.259 342 A HA 0.087 4.408 4.320 0.001 0.000 0.208 342 A C 1.562 179.075 177.584 -0.119 0.000 1.201 342 A CA 1.007 52.458 52.037 -0.976 0.000 0.824 342 A CB -1.128 17.332 19.000 -0.901 0.000 0.838 342 A HN 0.330 nan 8.150 nan 0.000 0.485 343 T N -2.525 112.011 114.554 -0.029 0.000 3.129 343 T HA 0.231 4.582 4.350 0.001 0.000 0.267 343 T C 0.482 175.280 174.700 0.164 0.000 1.018 343 T CA 0.437 62.604 62.100 0.111 0.000 0.903 343 T CB -0.461 68.499 68.868 0.154 0.000 1.067 343 T HN 0.408 nan 8.240 nan 0.000 0.549 344 T N -0.197 114.460 114.554 0.172 0.000 2.829 344 T HA 0.358 4.709 4.350 0.001 0.000 0.280 344 T C 1.269 176.186 174.700 0.361 0.000 0.999 344 T CA -0.710 61.527 62.100 0.228 0.000 0.983 344 T CB 1.388 70.325 68.868 0.114 0.000 0.968 344 T HN 0.333 nan 8.240 nan 0.000 0.446 345 H N 3.685 122.930 119.070 0.292 0.000 2.353 345 H HA -0.137 4.419 4.556 0.001 0.000 0.298 345 H C 1.674 177.279 175.328 0.461 0.000 1.103 345 H CA 1.982 58.236 56.048 0.343 0.000 1.293 345 H CB -0.777 29.124 29.762 0.232 0.000 1.372 345 H HN 0.751 nan 8.280 nan 0.000 0.501 346 I N 0.442 120.718 120.570 -0.491 0.000 2.121 346 I HA -0.353 3.817 4.170 0.001 0.000 0.243 346 I C 2.692 179.010 176.117 0.335 0.000 1.047 346 I CA 2.348 63.595 61.300 -0.089 0.000 1.308 346 I CB -0.910 37.037 38.000 -0.088 0.000 1.015 346 I HN 0.135 nan 8.210 nan 0.000 0.410 347 F N 1.450 121.462 119.950 0.102 0.000 2.250 347 F HA -0.227 4.300 4.527 0.001 0.000 0.301 347 F C 2.030 178.017 175.800 0.311 0.000 1.077 347 F CA 1.775 59.901 58.000 0.209 0.000 1.348 347 F CB -0.386 38.583 39.000 -0.052 0.000 1.040 347 F HN 0.152 nan 8.300 nan 0.000 0.509 348 H N -1.070 118.282 119.070 0.470 0.000 2.517 348 H HA 0.342 4.898 4.556 0.001 0.000 0.282 348 H C 0.231 175.647 175.328 0.146 0.000 1.023 348 H CA -0.160 56.051 56.048 0.270 0.000 1.169 348 H CB 0.068 30.006 29.762 0.293 0.000 1.454 348 H HN -0.120 nan 8.280 nan 0.000 0.556 349 R N 0.257 120.906 120.500 0.248 0.000 2.855 349 R HA 0.468 4.808 4.340 0.001 0.000 0.266 349 R C -0.792 175.491 176.300 -0.029 0.000 1.034 349 R CA -0.831 55.297 56.100 0.048 0.000 0.944 349 R CB 1.551 31.840 30.300 -0.019 0.000 1.219 349 R HN 0.206 nan 8.270 nan 0.000 0.474 350 S N 0.223 115.786 115.700 -0.228 0.000 2.607 350 S HA 0.765 5.235 4.470 0.001 0.000 0.303 350 S C -1.007 173.395 174.600 -0.330 0.000 1.086 350 S CA -0.658 57.426 58.200 -0.193 0.000 0.995 350 S CB 1.579 64.663 63.200 -0.194 0.000 1.084 350 S HN 0.417 nan 8.310 nan 0.000 0.507 351 Y N -0.274 120.105 120.300 0.131 0.000 2.536 351 Y HA 0.482 5.032 4.550 0.001 0.000 0.347 351 Y C -0.450 175.513 175.900 0.106 0.000 1.000 351 Y CA -1.064 57.124 58.100 0.147 0.000 1.051 351 Y CB 1.374 39.966 38.460 0.220 0.000 1.259 351 Y HN 0.746 nan 8.280 nan 0.000 0.468 352 D N 0.961 121.515 120.400 0.257 0.000 2.380 352 D HA 0.052 4.692 4.640 0.001 0.000 0.230 352 D C 0.108 176.504 176.300 0.161 0.000 1.154 352 D CA -0.065 54.043 54.000 0.180 0.000 0.859 352 D CB 0.505 41.424 40.800 0.198 0.000 1.045 352 D HN 0.491 nan 8.370 nan 0.000 0.495 353 N N 2.607 121.380 118.700 0.122 0.000 2.535 353 N HA -0.032 4.708 4.740 0.001 0.000 0.203 353 N C -0.542 174.989 175.510 0.035 0.000 1.301 353 N CA -0.036 53.060 53.050 0.076 0.000 0.859 353 N CB -0.149 38.379 38.487 0.069 0.000 1.055 353 N HN 0.466 nan 8.380 nan 0.000 0.457 354 T N -0.617 113.969 114.554 0.052 0.000 2.870 354 T HA 0.241 4.591 4.350 0.001 0.000 0.300 354 T C 0.523 175.214 174.700 -0.015 0.000 0.989 354 T CA -0.787 61.330 62.100 0.028 0.000 1.139 354 T CB 0.476 69.379 68.868 0.059 0.000 0.920 354 T HN 0.205 nan 8.240 nan 0.000 0.537 355 M N 3.088 122.657 119.600 -0.051 0.000 2.105 355 M HA 0.517 4.998 4.480 0.001 0.000 0.350 355 M C -0.630 175.609 176.300 -0.102 0.000 1.308 355 M CA -0.165 55.070 55.300 -0.108 0.000 1.108 355 M CB 0.485 32.978 32.600 -0.178 0.000 1.622 355 M HN 0.479 nan 8.290 nan 0.000 0.468 356 M N 4.022 123.507 119.600 -0.190 0.000 2.268 356 M HA 0.476 4.957 4.480 0.001 0.000 0.344 356 M C -0.856 175.257 176.300 -0.313 0.000 1.106 356 M CA -0.895 54.226 55.300 -0.298 0.000 1.010 356 M CB 1.576 33.861 32.600 -0.525 0.000 1.649 356 M HN 0.610 nan 8.290 nan 0.000 0.443 357 L N 4.855 126.012 121.223 -0.110 0.000 2.436 357 L HA 0.467 4.808 4.340 0.001 0.000 0.265 357 L C -1.785 175.177 176.870 0.153 0.000 1.168 357 L CA -1.695 53.174 54.840 0.049 0.000 0.815 357 L CB 0.030 42.145 42.059 0.092 0.000 1.109 357 L HN 0.433 nan 8.230 nan 0.000 0.462 358 P HA 0.217 nan 4.420 nan 0.000 0.274 358 P C -0.726 176.621 177.300 0.078 0.000 1.237 358 P CA -0.390 62.771 63.100 0.100 0.000 0.793 358 P CB 1.694 33.388 31.700 -0.010 0.000 0.977 359 N N -0.232 118.495 118.700 0.045 0.000 3.039 359 N HA 0.413 5.154 4.740 0.001 0.000 0.257 359 N C -1.678 173.759 175.510 -0.122 0.000 1.497 359 N CA -0.390 52.604 53.050 -0.094 0.000 0.861 359 N CB 1.074 39.440 38.487 -0.202 0.000 1.479 359 N HN 0.091 nan 8.380 nan 0.000 0.547 360 F N 0.821 120.730 119.950 -0.068 0.000 2.450 360 F HA 0.623 5.151 4.527 0.001 0.000 0.332 360 F C -0.211 175.490 175.800 -0.165 0.000 1.093 360 F CA -0.286 57.753 58.000 0.066 0.000 1.003 360 F CB 0.910 39.899 39.000 -0.017 0.000 1.151 360 F HN 0.225 nan 8.300 nan 0.000 0.474 361 F N 0.721 120.712 119.950 0.069 0.000 2.640 361 F HA 0.533 5.061 4.527 0.001 0.000 0.324 361 F C -0.718 175.026 175.800 -0.094 0.000 1.077 361 F CA -1.619 56.315 58.000 -0.110 0.000 0.965 361 F CB 0.751 39.734 39.000 -0.028 0.000 1.351 361 F HN 0.194 nan 8.300 nan 0.000 0.487 362 Y N 0.631 121.084 120.300 0.254 0.000 2.334 362 Y HA 0.543 5.094 4.550 0.001 0.000 0.325 362 Y C -0.090 175.885 175.900 0.125 0.000 1.308 362 Y CA -0.968 57.221 58.100 0.148 0.000 1.389 362 Y CB 0.782 39.295 38.460 0.088 0.000 1.328 362 Y HN 0.447 nan 8.280 nan 0.000 0.532 363 Q N -0.103 119.856 119.800 0.266 0.000 2.352 363 Q HA 0.295 4.636 4.340 0.001 0.000 0.270 363 Q C -1.847 174.180 176.000 0.045 0.000 1.006 363 Q CA -1.059 54.821 55.803 0.129 0.000 0.880 363 Q CB 1.835 30.635 28.738 0.103 0.000 1.392 363 Q HN 0.549 nan 8.270 nan 0.000 0.401 364 D N 2.406 122.804 120.400 -0.003 0.000 2.703 364 D HA -0.067 4.574 4.640 0.001 0.000 0.225 364 D C -0.404 175.811 176.300 -0.141 0.000 1.119 364 D CA 0.806 54.760 54.000 -0.077 0.000 0.845 364 D CB 0.612 41.368 40.800 -0.073 0.000 1.182 364 D HN 0.345 nan 8.370 nan 0.000 0.493 365 R N 3.295 123.644 120.500 -0.252 0.000 2.202 365 R HA 0.163 4.503 4.340 0.001 0.000 0.334 365 R C -1.405 174.601 176.300 -0.489 0.000 1.036 365 R CA -1.381 54.472 56.100 -0.412 0.000 0.878 365 R CB 0.816 30.630 30.300 -0.810 0.000 1.067 365 R HN 0.198 nan 8.270 nan 0.000 0.457 366 P HA -0.207 nan 4.420 nan 0.000 0.217 366 P C 0.069 177.096 177.300 -0.456 0.000 1.148 366 P CA 1.294 64.042 63.100 -0.586 0.000 0.828 366 P CB 0.031 31.000 31.700 -1.220 0.000 0.783 367 Y N -2.235 117.721 120.300 -0.572 0.000 2.465 367 Y HA 0.427 4.977 4.550 0.001 0.000 0.311 367 Y C 0.486 176.350 175.900 -0.060 0.000 1.204 367 Y CA -0.667 57.333 58.100 -0.168 0.000 1.272 367 Y CB -0.539 37.963 38.460 0.071 0.000 1.083 367 Y HN -0.040 nan 8.280 nan 0.000 0.508 368 E N 0.000 120.035 120.200 -0.275 0.000 2.725 368 E HA 0.000 4.351 4.350 0.001 0.000 0.291 368 E CA 0.000 56.269 56.400 -0.218 0.000 0.976 368 E CB 0.000 29.490 29.700 -0.350 0.000 0.812 368 E HN 0.000 nan 8.360 nan 0.000 0.440