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 2zkj_1_A DATA FIRST_RESID 20 DATA SEQUENCE VPREVEHFSR YSPSPLSMKQ LLDFGSXXXC ERTSFAFLRQ ELPVRLANIL DATA SEQUENCE KEIDILPTQL VNTSSVQLVK SWYIQSLMDL VEFHEKSPDD QKALSDFVDT DATA SEQUENCE LIKVRNRHHN VVPTMAQGII EYKDACTVDP VTNQNLQYFL DRFYMNRIST DATA SEQUENCE RMLMNQHILI FSXXXXXXXS HIGSIDPNCD VVAVVQDAFE CSRMLCDQYY DATA SEQUENCE LSSPELKLTQ VNGKFPDQPI HIVYVPSHLH HMLFELFKNA MRATVEHQEN DATA SEQUENCE QPSLTPIEVI VVLGKEDLTI KISDRGGGVP LRIIDRLFSY TYSTAPTXXX DATA SEQUENCE XXXXXAPLAG FGYGLPISRL YAKYFQGDLN LYSLSGYGTD AIIYLKALSS DATA SEQUENCE ESIEKLPVFN KSAFKHYQXX XXXDDWCI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 V HA 0.000 nan 4.120 nan 0.000 0.244 20 V C 0.000 176.103 176.094 0.015 0.000 1.182 20 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 20 V CB 0.000 31.819 31.823 -0.008 0.000 1.184 21 P HA 0.414 nan 4.420 nan 0.000 0.272 21 P C 1.018 178.348 177.300 0.049 0.000 1.240 21 P CA -0.486 62.636 63.100 0.037 0.000 0.791 21 P CB 1.104 32.833 31.700 0.048 0.000 0.978 22 R N 0.832 121.358 120.500 0.042 0.000 2.073 22 R HA -0.186 4.154 4.340 -0.001 0.000 0.234 22 R C 1.448 177.794 176.300 0.078 0.000 1.134 22 R CA 1.842 57.966 56.100 0.039 0.000 0.952 22 R CB -0.275 30.032 30.300 0.011 0.000 0.850 22 R HN 0.459 nan 8.270 nan 0.000 0.433 23 E N -0.060 120.206 120.200 0.109 0.000 2.118 23 E HA -0.132 4.218 4.350 -0.001 0.000 0.195 23 E C 1.954 178.747 176.600 0.322 0.000 0.992 23 E CA 1.268 57.802 56.400 0.224 0.000 0.804 23 E CB -0.114 29.731 29.700 0.242 0.000 0.741 23 E HN 0.144 nan 8.360 nan 0.000 0.458 24 V N 0.628 120.667 119.914 0.208 0.000 2.307 24 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 24 V C 2.290 178.475 176.094 0.151 0.000 1.045 24 V CA 1.893 64.304 62.300 0.185 0.000 1.024 24 V CB -0.414 31.477 31.823 0.113 0.000 0.651 24 V HN 0.204 nan 8.190 nan 0.000 0.449 25 E N 0.105 120.368 120.200 0.104 0.000 2.077 25 E HA -0.273 4.076 4.350 -0.001 0.000 0.193 25 E C 2.092 178.730 176.600 0.063 0.000 0.989 25 E CA 1.958 58.401 56.400 0.071 0.000 0.800 25 E CB -0.371 29.357 29.700 0.046 0.000 0.746 25 E HN 0.786 nan 8.360 nan 0.000 0.452 26 H N -1.073 117.972 119.070 -0.042 0.000 2.293 26 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 26 H C 1.548 176.785 175.328 -0.152 0.000 1.082 26 H CA 2.230 58.171 56.048 -0.179 0.000 1.308 26 H CB -0.520 29.041 29.762 -0.335 0.000 1.375 26 H HN 0.253 nan 8.280 nan 0.000 0.495 27 F N 0.322 120.337 119.950 0.107 0.000 2.502 27 F HA -0.079 4.447 4.527 -0.002 0.000 0.298 27 F C 2.649 178.539 175.800 0.151 0.000 1.111 27 F CA 0.863 58.957 58.000 0.158 0.000 1.445 27 F CB -0.106 38.979 39.000 0.141 0.000 1.081 27 F HN 0.323 nan 8.300 nan 0.000 0.558 28 S N 0.018 115.839 115.700 0.202 0.000 2.522 28 S HA -0.054 4.416 4.470 -0.001 0.000 0.227 28 S C 1.814 176.484 174.600 0.117 0.000 0.986 28 S CA 0.111 58.418 58.200 0.178 0.000 0.929 28 S CB -0.345 62.946 63.200 0.151 0.000 0.769 28 S HN 0.370 nan 8.310 nan 0.000 0.529 29 R N -0.408 120.069 120.500 -0.038 0.000 2.189 29 R HA 0.129 4.469 4.340 -0.001 0.000 0.218 29 R C -0.140 176.034 176.300 -0.210 0.000 1.074 29 R CA 0.548 56.541 56.100 -0.178 0.000 0.991 29 R CB -0.214 29.866 30.300 -0.366 0.000 0.883 29 R HN 0.485 nan 8.270 nan 0.000 0.457 30 Y N 0.649 120.931 120.300 -0.030 0.000 2.301 30 Y HA 0.063 4.612 4.550 -0.002 0.000 0.328 30 Y C 0.945 176.871 175.900 0.044 0.000 1.242 30 Y CA -0.597 57.507 58.100 0.007 0.000 1.323 30 Y CB 0.969 39.449 38.460 0.033 0.000 1.266 30 Y HN -0.073 nan 8.280 nan 0.000 0.527 31 S N 1.998 117.826 115.700 0.214 0.000 2.525 31 S HA 0.556 5.026 4.470 -0.001 0.000 0.290 31 S C -2.846 171.838 174.600 0.139 0.000 1.152 31 S CA -1.801 56.491 58.200 0.152 0.000 1.072 31 S CB 1.231 64.495 63.200 0.107 0.000 1.027 31 S HN 0.313 nan 8.310 nan 0.000 0.500 32 P HA 0.121 nan 4.420 nan 0.000 0.264 32 P C -0.739 176.619 177.300 0.096 0.000 1.179 32 P CA 0.127 63.276 63.100 0.083 0.000 0.763 32 P CB 0.346 32.091 31.700 0.075 0.000 0.806 33 S N 4.236 120.003 115.700 0.111 0.000 2.461 33 S HA 0.366 4.835 4.470 -0.001 0.000 0.322 33 S C -2.288 172.409 174.600 0.162 0.000 1.063 33 S CA -1.125 57.163 58.200 0.147 0.000 1.120 33 S CB 0.364 63.693 63.200 0.215 0.000 0.968 33 S HN 0.342 nan 8.310 nan 0.000 0.467 34 P HA 0.291 nan 4.420 nan 0.000 0.275 34 P C -0.850 176.504 177.300 0.090 0.000 1.227 34 P CA -0.386 62.773 63.100 0.099 0.000 0.781 34 P CB 0.664 32.403 31.700 0.066 0.000 0.906 35 L N 1.522 122.805 121.223 0.100 0.000 2.334 35 L HA 0.494 4.833 4.340 -0.001 0.000 0.270 35 L C 1.118 178.048 176.870 0.100 0.000 1.018 35 L CA -0.779 54.103 54.840 0.071 0.000 0.811 35 L CB 1.574 43.671 42.059 0.064 0.000 1.271 35 L HN 0.423 nan 8.230 nan 0.000 0.443 36 S N 0.542 116.278 115.700 0.061 0.000 2.687 36 S HA 0.318 4.787 4.470 -0.001 0.000 0.283 36 S C 0.673 175.262 174.600 -0.018 0.000 1.170 36 S CA -0.711 57.516 58.200 0.045 0.000 1.008 36 S CB 1.520 64.731 63.200 0.018 0.000 1.026 36 S HN 0.749 nan 8.310 nan 0.000 0.541 37 M N 1.217 120.713 119.600 -0.174 0.000 2.159 37 M HA -0.033 4.446 4.480 -0.001 0.000 0.263 37 M C 2.138 178.355 176.300 -0.140 0.000 1.063 37 M CA 1.664 56.783 55.300 -0.303 0.000 1.110 37 M CB -0.360 31.891 32.600 -0.582 0.000 1.374 37 M HN 0.901 nan 8.290 nan 0.000 0.411 38 K N -0.409 119.940 120.400 -0.084 0.000 2.097 38 K HA -0.222 4.097 4.320 -0.001 0.000 0.206 38 K C 1.934 178.536 176.600 0.004 0.000 1.049 38 K CA 1.771 58.035 56.287 -0.039 0.000 0.933 38 K CB -0.089 32.399 32.500 -0.021 0.000 0.717 38 K HN 0.508 nan 8.250 nan 0.000 0.442 39 Q N 0.397 120.215 119.800 0.030 0.000 2.050 39 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 39 Q C 2.226 178.306 176.000 0.134 0.000 0.980 39 Q CA 1.707 57.572 55.803 0.104 0.000 0.840 39 Q CB -0.090 28.677 28.738 0.049 0.000 0.898 39 Q HN 0.333 nan 8.270 nan 0.000 0.424 40 L N 0.286 121.545 121.223 0.060 0.000 2.083 40 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 40 L C 2.342 179.241 176.870 0.048 0.000 1.083 40 L CA 0.842 55.721 54.840 0.065 0.000 0.752 40 L CB -0.384 41.699 42.059 0.040 0.000 0.899 40 L HN 0.295 nan 8.230 nan 0.000 0.433 41 L N -0.386 120.838 121.223 0.001 0.000 2.017 41 L HA -0.251 4.088 4.340 -0.001 0.000 0.208 41 L C 2.244 179.105 176.870 -0.016 0.000 1.073 41 L CA 1.434 56.259 54.840 -0.025 0.000 0.745 41 L CB -0.531 41.498 42.059 -0.050 0.000 0.894 41 L HN 0.311 nan 8.230 nan 0.000 0.432 42 D N -0.478 119.918 120.400 -0.007 0.000 2.144 42 D HA -0.161 4.479 4.640 -0.001 0.000 0.199 42 D C 1.624 177.823 176.300 -0.168 0.000 0.984 42 D CA 1.401 55.349 54.000 -0.086 0.000 0.834 42 D CB -0.105 40.640 40.800 -0.091 0.000 0.955 42 D HN 0.217 nan 8.370 nan 0.000 0.465 43 F N -0.532 119.406 119.950 -0.021 0.000 2.692 43 F HA 0.308 4.833 4.527 -0.004 0.000 0.303 43 F C 1.990 177.811 175.800 0.035 0.000 1.114 43 F CA -0.180 57.824 58.000 0.008 0.000 1.361 43 F CB 0.836 39.831 39.000 -0.009 0.000 1.063 43 F HN -0.044 nan 8.300 nan 0.000 0.550 44 G N -1.542 107.314 108.800 0.094 0.000 2.815 44 G HA2 0.105 4.065 3.960 -0.001 0.000 0.215 44 G HA3 0.105 4.065 3.960 -0.001 0.000 0.215 44 G C 0.568 175.441 174.900 -0.045 0.000 1.054 44 G CA 0.052 45.161 45.100 0.014 0.000 0.832 44 G HN 0.142 nan 8.290 nan 0.000 0.557 50 E N 3.231 123.270 120.200 -0.269 0.000 2.150 50 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 50 E C 2.138 178.535 176.600 -0.338 0.000 0.985 50 E CA 1.669 57.528 56.400 -0.902 0.000 0.814 50 E CB 0.123 29.285 29.700 -0.896 0.000 0.752 50 E HN 0.804 nan 8.360 nan 0.000 0.466 51 R N -0.175 120.243 120.500 -0.137 0.000 2.081 51 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 51 R C 2.043 178.382 176.300 0.064 0.000 1.131 51 R CA 1.913 58.008 56.100 -0.007 0.000 0.960 51 R CB -0.805 29.495 30.300 0.001 0.000 0.856 51 R HN -0.018 nan 8.270 nan 0.000 0.436 52 T N 0.501 115.090 114.554 0.059 0.000 2.737 52 T HA -0.138 4.212 4.350 -0.001 0.000 0.265 52 T C 2.001 176.743 174.700 0.071 0.000 1.038 52 T CA 1.605 63.750 62.100 0.074 0.000 1.144 52 T CB -0.349 68.612 68.868 0.156 0.000 0.866 52 T HN 0.358 nan 8.240 nan 0.000 0.434 53 S N 0.503 116.281 115.700 0.131 0.000 2.370 53 S HA -0.107 4.362 4.470 -0.001 0.000 0.226 53 S C 1.725 176.418 174.600 0.154 0.000 1.033 53 S CA 1.167 59.522 58.200 0.258 0.000 1.011 53 S CB -0.551 62.947 63.200 0.497 0.000 0.852 53 S HN 0.480 nan 8.310 nan 0.000 0.457 54 F N 2.455 122.315 119.950 -0.150 0.000 2.069 54 F HA -0.058 4.468 4.527 -0.001 0.000 0.298 54 F C 2.280 177.767 175.800 -0.522 0.000 1.113 54 F CA 1.530 59.180 58.000 -0.584 0.000 1.214 54 F CB -1.131 37.518 39.000 -0.586 0.000 0.978 54 F HN 0.223 nan 8.300 nan 0.000 0.474 55 A N 0.139 122.648 122.820 -0.519 0.000 1.908 55 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 55 A C 2.266 179.614 177.584 -0.394 0.000 1.181 55 A CA 1.756 53.472 52.037 -0.535 0.000 0.627 55 A CB -1.752 17.128 19.000 -0.201 0.000 0.818 55 A HN 0.620 nan 8.150 nan 0.000 0.445 56 F N 0.374 120.129 119.950 -0.325 0.000 2.075 56 F HA -0.135 4.392 4.527 -0.001 0.000 0.297 56 F C 1.944 177.600 175.800 -0.241 0.000 1.113 56 F CA 1.914 59.766 58.000 -0.247 0.000 1.218 56 F CB -0.161 38.728 39.000 -0.185 0.000 0.984 56 F HN 0.133 nan 8.300 nan 0.000 0.472 57 L N 0.705 121.737 121.223 -0.317 0.000 2.217 57 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 57 L C 2.547 179.251 176.870 -0.277 0.000 1.107 57 L CA 1.331 55.992 54.840 -0.298 0.000 0.783 57 L CB -0.674 41.409 42.059 0.041 0.000 0.919 57 L HN 0.242 nan 8.230 nan 0.000 0.442 58 R N -0.131 120.105 120.500 -0.440 0.000 2.235 58 R HA -0.183 4.157 4.340 -0.001 0.000 0.213 58 R C 2.009 178.138 176.300 -0.286 0.000 1.059 58 R CA 1.084 56.984 56.100 -0.334 0.000 0.997 58 R CB -0.206 29.668 30.300 -0.710 0.000 0.884 58 R HN 0.257 nan 8.270 nan 0.000 0.462 59 Q N 1.240 120.772 119.800 -0.447 0.000 2.178 59 Q HA -0.072 4.268 4.340 -0.001 0.000 0.195 59 Q C 1.841 177.595 176.000 -0.410 0.000 0.960 59 Q CA 1.459 57.040 55.803 -0.370 0.000 0.843 59 Q CB 0.066 28.566 28.738 -0.396 0.000 0.927 59 Q HN 0.320 nan 8.270 nan 0.000 0.487 60 E N 0.020 119.872 120.200 -0.580 0.000 2.106 60 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 60 E C 1.813 178.215 176.600 -0.330 0.000 0.984 60 E CA 1.252 57.325 56.400 -0.546 0.000 0.806 60 E CB -0.285 28.820 29.700 -0.992 0.000 0.750 60 E HN 0.481 nan 8.360 nan 0.000 0.458 61 L N 0.325 121.370 121.223 -0.298 0.000 1.994 61 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 61 L C -0.554 176.185 176.870 -0.218 0.000 1.071 61 L CA 1.405 56.117 54.840 -0.214 0.000 0.745 61 L CB -1.530 40.422 42.059 -0.179 0.000 0.892 61 L HN 0.170 nan 8.230 nan 0.000 0.431 62 P HA -0.151 nan 4.420 nan 0.000 0.216 62 P C 1.963 179.146 177.300 -0.196 0.000 1.150 62 P CA 1.200 64.079 63.100 -0.369 0.000 0.843 62 P CB 0.046 31.222 31.700 -0.874 0.000 0.787 63 V N -0.135 119.692 119.914 -0.146 0.000 2.295 63 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 63 V C 2.445 178.560 176.094 0.036 0.000 1.049 63 V CA 1.896 64.227 62.300 0.051 0.000 1.024 63 V CB -0.953 30.881 31.823 0.018 0.000 0.648 63 V HN 0.088 nan 8.190 nan 0.000 0.447 64 R N -0.465 120.012 120.500 -0.040 0.000 2.075 64 R HA -0.051 4.289 4.340 -0.001 0.000 0.232 64 R C 2.291 178.561 176.300 -0.050 0.000 1.126 64 R CA 1.254 57.333 56.100 -0.036 0.000 0.963 64 R CB -0.393 29.864 30.300 -0.072 0.000 0.858 64 R HN 0.415 nan 8.270 nan 0.000 0.435 65 L N 0.099 121.263 121.223 -0.099 0.000 2.056 65 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 65 L C 2.676 179.562 176.870 0.027 0.000 1.078 65 L CA 1.200 55.969 54.840 -0.118 0.000 0.749 65 L CB -0.553 41.406 42.059 -0.167 0.000 0.901 65 L HN 0.241 nan 8.230 nan 0.000 0.433 66 A N -0.088 122.771 122.820 0.064 0.000 1.898 66 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 66 A C 2.088 179.736 177.584 0.107 0.000 1.181 66 A CA 1.601 53.711 52.037 0.122 0.000 0.620 66 A CB -0.621 18.507 19.000 0.213 0.000 0.819 66 A HN 0.445 nan 8.150 nan 0.000 0.442 67 N N -0.484 118.288 118.700 0.121 0.000 2.069 67 N HA -0.170 4.570 4.740 -0.001 0.000 0.191 67 N C 1.657 177.231 175.510 0.107 0.000 1.031 67 N CA 1.789 54.929 53.050 0.149 0.000 0.852 67 N CB -0.242 38.349 38.487 0.173 0.000 1.018 67 N HN 0.434 nan 8.380 nan 0.000 0.423 68 I N 1.611 122.247 120.570 0.110 0.000 2.439 68 I HA -0.105 4.064 4.170 -0.001 0.000 0.251 68 I C 2.105 178.330 176.117 0.180 0.000 1.139 68 I CA 0.680 62.077 61.300 0.162 0.000 1.438 68 I CB -0.181 37.923 38.000 0.174 0.000 1.085 68 I HN 0.081 nan 8.210 nan 0.000 0.427 69 L N -0.061 121.254 121.223 0.153 0.000 2.042 69 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 69 L C 2.466 179.299 176.870 -0.061 0.000 1.076 69 L CA 1.550 56.448 54.840 0.096 0.000 0.749 69 L CB -0.600 41.524 42.059 0.109 0.000 0.893 69 L HN 0.119 nan 8.230 nan 0.000 0.432 70 K N 0.105 120.399 120.400 -0.176 0.000 2.147 70 K HA -0.208 4.112 4.320 -0.001 0.000 0.205 70 K C 1.971 178.161 176.600 -0.683 0.000 1.049 70 K CA 1.263 57.278 56.287 -0.453 0.000 0.936 70 K CB 0.026 32.173 32.500 -0.589 0.000 0.722 70 K HN 0.228 nan 8.250 nan 0.000 0.446 71 E N -0.195 119.718 120.200 -0.479 0.000 2.072 71 E HA -0.080 4.269 4.350 -0.001 0.000 0.190 71 E C 1.778 178.277 176.600 -0.167 0.000 0.982 71 E CA 0.930 57.182 56.400 -0.246 0.000 0.803 71 E CB -0.011 29.795 29.700 0.176 0.000 0.755 71 E HN 0.267 nan 8.360 nan 0.000 0.453 72 I N 1.605 122.141 120.570 -0.056 0.000 2.248 72 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 72 I C 1.545 177.470 176.117 -0.320 0.000 1.107 72 I CA 1.120 62.283 61.300 -0.229 0.000 1.373 72 I CB -0.177 37.760 38.000 -0.105 0.000 1.055 72 I HN 0.092 nan 8.210 nan 0.000 0.418 73 D N 0.401 120.651 120.400 -0.250 0.000 2.310 73 D HA -0.079 4.560 4.640 -0.001 0.000 0.212 73 D C 1.787 177.959 176.300 -0.212 0.000 0.965 73 D CA 0.871 54.743 54.000 -0.213 0.000 0.879 73 D CB 0.067 40.768 40.800 -0.165 0.000 0.921 73 D HN 0.273 nan 8.370 nan 0.000 0.510 74 I N 0.419 120.823 120.570 -0.276 0.000 3.728 74 I HA 0.052 4.221 4.170 -0.001 0.000 0.307 74 I C 1.042 176.952 176.117 -0.344 0.000 1.276 74 I CA 0.071 61.217 61.300 -0.257 0.000 1.285 74 I CB -0.961 36.835 38.000 -0.341 0.000 1.038 74 I HN -0.087 nan 8.210 nan 0.000 0.445 75 L N 1.852 122.818 121.223 -0.428 0.000 2.472 75 L HA 0.205 4.544 4.340 -0.001 0.000 0.260 75 L C -1.803 174.868 176.870 -0.330 0.000 1.209 75 L CA -1.579 52.984 54.840 -0.461 0.000 0.817 75 L CB -0.494 41.166 42.059 -0.666 0.000 1.106 75 L HN -0.088 nan 8.230 nan 0.000 0.479 76 P HA 0.001 nan 4.420 nan 0.000 0.266 76 P C 0.425 177.566 177.300 -0.266 0.000 1.195 76 P CA 0.096 63.059 63.100 -0.230 0.000 0.768 76 P CB 0.487 32.055 31.700 -0.221 0.000 0.838 77 T N 1.267 115.730 114.554 -0.151 0.000 2.720 77 T HA -0.203 4.147 4.350 -0.001 0.000 0.268 77 T C 1.555 176.171 174.700 -0.140 0.000 1.037 77 T CA 1.482 63.502 62.100 -0.133 0.000 1.144 77 T CB -0.385 68.440 68.868 -0.072 0.000 0.864 77 T HN 0.538 nan 8.240 nan 0.000 0.444 78 Q N 0.076 119.827 119.800 -0.082 0.000 2.291 78 Q HA 0.018 4.357 4.340 -0.001 0.000 0.205 78 Q C 2.275 178.184 176.000 -0.152 0.000 0.970 78 Q CA 0.705 56.500 55.803 -0.013 0.000 0.876 78 Q CB -0.269 28.581 28.738 0.186 0.000 0.935 78 Q HN 0.363 nan 8.270 nan 0.000 0.455 79 L N -0.348 120.562 121.223 -0.522 0.000 2.068 79 L HA -0.069 4.270 4.340 -0.001 0.000 0.204 79 L C 2.013 178.645 176.870 -0.397 0.000 1.076 79 L CA 1.271 55.721 54.840 -0.650 0.000 0.753 79 L CB -0.346 41.066 42.059 -1.080 0.000 0.910 79 L HN -0.093 nan 8.230 nan 0.000 0.439 80 V N 0.599 120.295 119.914 -0.364 0.000 2.515 80 V HA -0.188 3.931 4.120 -0.001 0.000 0.250 80 V C 1.831 177.791 176.094 -0.223 0.000 1.058 80 V CA 1.603 63.722 62.300 -0.302 0.000 1.064 80 V CB -0.946 30.714 31.823 -0.272 0.000 0.675 80 V HN 0.511 nan 8.190 nan 0.000 0.461 81 N N 0.083 118.675 118.700 -0.180 0.000 2.461 81 N HA -0.012 4.727 4.740 -0.001 0.000 0.188 81 N C 0.904 176.344 175.510 -0.117 0.000 1.134 81 N CA 0.522 53.494 53.050 -0.131 0.000 0.878 81 N CB -0.282 38.148 38.487 -0.095 0.000 0.972 81 N HN 0.703 nan 8.380 nan 0.000 0.456 82 T N -1.778 112.697 114.554 -0.132 0.000 2.903 82 T HA 0.047 4.396 4.350 -0.001 0.000 0.314 82 T C 1.588 176.214 174.700 -0.124 0.000 1.078 82 T CA -0.154 61.884 62.100 -0.103 0.000 1.114 82 T CB 0.979 69.788 68.868 -0.098 0.000 0.987 82 T HN 0.177 nan 8.240 nan 0.000 0.548 83 S N 1.612 117.252 115.700 -0.101 0.000 2.399 83 S HA -0.140 4.329 4.470 -0.001 0.000 0.231 83 S C 2.124 176.622 174.600 -0.171 0.000 1.022 83 S CA 0.995 59.122 58.200 -0.121 0.000 0.983 83 S CB -0.934 62.215 63.200 -0.084 0.000 0.803 83 S HN 0.684 nan 8.310 nan 0.000 0.480 84 S N 1.737 117.346 115.700 -0.150 0.000 2.343 84 S HA -0.054 4.415 4.470 -0.001 0.000 0.219 84 S C 1.994 176.434 174.600 -0.266 0.000 1.033 84 S CA 1.484 59.575 58.200 -0.181 0.000 1.014 84 S CB -0.673 62.462 63.200 -0.109 0.000 0.915 84 S HN 0.461 nan 8.310 nan 0.000 0.435 85 V N 2.065 121.829 119.914 -0.250 0.000 2.515 85 V HA -0.123 3.996 4.120 -0.001 0.000 0.250 85 V C 2.555 178.460 176.094 -0.315 0.000 1.058 85 V CA 1.266 63.383 62.300 -0.305 0.000 1.064 85 V CB -0.669 30.965 31.823 -0.316 0.000 0.675 85 V HN 0.381 nan 8.190 nan 0.000 0.461 86 Q N -0.584 119.050 119.800 -0.276 0.000 2.124 86 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 86 Q C 2.248 178.029 176.000 -0.365 0.000 0.977 86 Q CA 1.353 57.000 55.803 -0.261 0.000 0.850 86 Q CB -0.440 28.180 28.738 -0.197 0.000 0.901 86 Q HN 0.441 nan 8.270 nan 0.000 0.429 87 L N -0.305 120.616 121.223 -0.503 0.000 1.994 87 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 87 L C 2.446 178.581 176.870 -1.226 0.000 1.071 87 L CA 1.262 55.543 54.840 -0.932 0.000 0.745 87 L CB -1.145 40.262 42.059 -1.086 0.000 0.892 87 L HN -0.015 nan 8.230 nan 0.000 0.431 88 V N -0.299 119.100 119.914 -0.858 0.000 2.332 88 V HA -0.347 3.772 4.120 -0.001 0.000 0.248 88 V C 2.609 178.477 176.094 -0.377 0.000 1.055 88 V CA 2.031 64.016 62.300 -0.525 0.000 1.038 88 V CB -0.650 30.944 31.823 -0.381 0.000 0.651 88 V HN 0.497 nan 8.190 nan 0.000 0.450 89 K N 0.534 120.744 120.400 -0.316 0.000 2.057 89 K HA -0.185 4.134 4.320 -0.001 0.000 0.206 89 K C 2.408 178.976 176.600 -0.054 0.000 1.050 89 K CA 1.822 58.020 56.287 -0.147 0.000 0.935 89 K CB -0.202 32.209 32.500 -0.149 0.000 0.715 89 K HN 0.640 nan 8.250 nan 0.000 0.439 90 S N -0.335 115.277 115.700 -0.146 0.000 2.402 90 S HA -0.125 4.344 4.470 -0.001 0.000 0.229 90 S C 1.768 176.466 174.600 0.164 0.000 1.021 90 S CA 0.542 58.724 58.200 -0.031 0.000 0.974 90 S CB -0.577 62.566 63.200 -0.094 0.000 0.800 90 S HN 0.384 nan 8.310 nan 0.000 0.484 91 W N 0.951 122.313 121.300 0.102 0.000 2.358 91 W HA 0.092 4.751 4.660 -0.002 0.000 0.303 91 W C 2.216 178.951 176.519 0.360 0.000 1.208 91 W CA 0.115 57.582 57.345 0.203 0.000 1.274 91 W CB -1.448 28.120 29.460 0.180 0.000 1.138 91 W HN 0.318 nan 8.180 nan 0.000 0.515 92 Y N -0.109 120.359 120.300 0.280 0.000 2.242 92 Y HA -0.114 4.436 4.550 -0.001 0.000 0.291 92 Y C 2.440 178.441 175.900 0.169 0.000 1.137 92 Y CA 0.552 58.767 58.100 0.193 0.000 1.181 92 Y CB -1.225 37.291 38.460 0.094 0.000 0.989 92 Y HN -0.114 nan 8.280 nan 0.000 0.527 93 I N -0.615 120.131 120.570 0.294 0.000 2.202 93 I HA -0.310 3.859 4.170 -0.001 0.000 0.242 93 I C 2.479 178.695 176.117 0.165 0.000 1.091 93 I CA 1.512 62.921 61.300 0.181 0.000 1.368 93 I CB -0.297 37.779 38.000 0.128 0.000 1.058 93 I HN 0.110 nan 8.210 nan 0.000 0.410 94 Q N 0.974 120.895 119.800 0.202 0.000 2.096 94 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 94 Q C 2.199 178.287 176.000 0.146 0.000 0.982 94 Q CA 2.331 58.236 55.803 0.170 0.000 0.850 94 Q CB -0.227 28.632 28.738 0.202 0.000 0.901 94 Q HN 0.359 nan 8.270 nan 0.000 0.422 95 S N 0.313 116.128 115.700 0.191 0.000 2.356 95 S HA -0.135 4.334 4.470 -0.001 0.000 0.223 95 S C 1.784 176.403 174.600 0.033 0.000 1.032 95 S CA 1.144 59.400 58.200 0.093 0.000 1.005 95 S CB -0.554 62.715 63.200 0.115 0.000 0.867 95 S HN 0.525 nan 8.310 nan 0.000 0.449 96 L N 1.171 122.419 121.223 0.042 0.000 2.013 96 L HA -0.192 4.147 4.340 -0.001 0.000 0.212 96 L C 2.283 179.142 176.870 -0.017 0.000 1.073 96 L CA 1.460 56.286 54.840 -0.022 0.000 0.753 96 L CB -0.318 41.746 42.059 0.009 0.000 0.890 96 L HN 0.261 nan 8.230 nan 0.000 0.432 97 M N -0.503 119.118 119.600 0.035 0.000 2.080 97 M HA -0.228 4.251 4.480 -0.001 0.000 0.260 97 M C 1.972 178.299 176.300 0.045 0.000 1.068 97 M CA 1.658 56.980 55.300 0.037 0.000 1.109 97 M CB -1.554 31.078 32.600 0.054 0.000 1.342 97 M HN 0.290 nan 8.290 nan 0.000 0.405 98 D N 0.440 120.878 120.400 0.063 0.000 2.158 98 D HA -0.130 4.510 4.640 -0.001 0.000 0.197 98 D C 2.249 178.674 176.300 0.209 0.000 0.995 98 D CA 1.191 55.253 54.000 0.103 0.000 0.846 98 D CB -0.253 40.599 40.800 0.086 0.000 0.941 98 D HN 0.364 nan 8.370 nan 0.000 0.456 99 L N -0.075 121.235 121.223 0.145 0.000 2.162 99 L HA -0.028 4.311 4.340 -0.001 0.000 0.205 99 L C 2.434 179.449 176.870 0.241 0.000 1.086 99 L CA 0.198 55.176 54.840 0.229 0.000 0.778 99 L CB -0.061 42.015 42.059 0.030 0.000 0.928 99 L HN -0.126 nan 8.230 nan 0.000 0.446 100 V N 0.043 119.957 119.914 0.000 0.000 2.759 100 V HA -0.220 3.899 4.120 -0.001 0.000 0.256 100 V C 2.266 178.362 176.094 0.003 0.000 1.080 100 V CA 1.459 63.633 62.300 -0.210 0.000 1.101 100 V CB -0.423 31.244 31.823 -0.259 0.000 0.698 100 V HN 0.451 nan 8.190 nan 0.000 0.477 101 E N -0.501 119.745 120.200 0.077 0.000 2.265 101 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 101 E C 1.814 178.406 176.600 -0.015 0.000 0.996 101 E CA 1.084 57.482 56.400 -0.003 0.000 0.832 101 E CB -0.142 29.495 29.700 -0.105 0.000 0.756 101 E HN 0.652 nan 8.360 nan 0.000 0.491 102 F N 0.054 120.136 119.950 0.221 0.000 2.748 102 F HA -0.022 4.505 4.527 -0.000 0.000 0.299 102 F C 1.920 177.837 175.800 0.194 0.000 1.154 102 F CA 0.613 58.772 58.000 0.265 0.000 1.446 102 F CB -0.093 39.131 39.000 0.373 0.000 1.112 102 F HN 0.146 nan 8.300 nan 0.000 0.584 103 H N 0.156 119.307 119.070 0.135 0.000 2.521 103 H HA -0.103 4.452 4.556 -0.001 0.000 0.286 103 H C 1.451 176.822 175.328 0.071 0.000 1.034 103 H CA 1.354 57.440 56.048 0.064 0.000 1.278 103 H CB 0.039 29.849 29.762 0.079 0.000 1.386 103 H HN 0.504 nan 8.280 nan 0.000 0.567 104 E N 0.844 121.155 120.200 0.186 0.000 2.463 104 E HA 0.090 4.440 4.350 -0.001 0.000 0.193 104 E C 0.127 176.790 176.600 0.104 0.000 1.041 104 E CA -0.124 56.343 56.400 0.111 0.000 0.879 104 E CB 0.381 30.122 29.700 0.067 0.000 0.997 104 E HN 0.111 nan 8.360 nan 0.000 0.478 105 K N 0.588 121.089 120.400 0.169 0.000 2.211 105 K HA 0.357 4.676 4.320 -0.001 0.000 0.237 105 K C -0.416 176.304 176.600 0.201 0.000 1.002 105 K CA -0.917 55.477 56.287 0.177 0.000 0.885 105 K CB 1.740 34.383 32.500 0.238 0.000 1.136 105 K HN -0.047 nan 8.250 nan 0.000 0.448 106 S N 0.951 116.726 115.700 0.125 0.000 2.499 106 S HA 0.239 4.708 4.470 -0.001 0.000 0.279 106 S C -1.829 172.825 174.600 0.090 0.000 1.219 106 S CA -1.758 56.505 58.200 0.104 0.000 1.062 106 S CB 0.775 63.999 63.200 0.040 0.000 0.978 106 S HN 0.216 nan 8.310 nan 0.000 0.489 107 P HA -0.069 nan 4.420 nan 0.000 0.218 107 P C 0.284 177.557 177.300 -0.045 0.000 1.148 107 P CA 0.989 64.162 63.100 0.122 0.000 0.822 107 P CB 0.085 31.886 31.700 0.168 0.000 0.784 108 D N -1.308 119.080 120.400 -0.021 0.000 2.363 108 D HA -0.056 4.583 4.640 -0.001 0.000 0.226 108 D C 0.306 176.570 176.300 -0.059 0.000 1.020 108 D CA 0.760 54.739 54.000 -0.035 0.000 0.892 108 D CB -0.528 40.266 40.800 -0.011 0.000 0.900 108 D HN 0.202 nan 8.370 nan 0.000 0.531 109 D N 1.352 121.698 120.400 -0.091 0.000 2.441 109 D HA 0.010 4.650 4.640 -0.001 0.000 0.221 109 D C 1.374 177.596 176.300 -0.130 0.000 1.156 109 D CA -0.204 53.742 54.000 -0.090 0.000 0.896 109 D CB 0.733 41.489 40.800 -0.073 0.000 1.028 109 D HN -0.102 nan 8.370 nan 0.000 0.509 110 Q N 3.458 123.205 119.800 -0.088 0.000 2.112 110 Q HA -0.233 4.106 4.340 -0.001 0.000 0.206 110 Q C 1.599 177.557 176.000 -0.069 0.000 0.987 110 Q CA 1.106 56.860 55.803 -0.082 0.000 0.858 110 Q CB -0.183 28.527 28.738 -0.046 0.000 0.905 110 Q HN 0.559 nan 8.270 nan 0.000 0.420 111 K N 0.951 121.324 120.400 -0.045 0.000 2.026 111 K HA -0.105 4.215 4.320 -0.001 0.000 0.208 111 K C 2.122 178.721 176.600 -0.002 0.000 1.048 111 K CA 1.229 57.507 56.287 -0.015 0.000 0.929 111 K CB -0.161 32.339 32.500 -0.001 0.000 0.713 111 K HN 0.150 nan 8.250 nan 0.000 0.439 112 A N 1.481 124.281 122.820 -0.032 0.000 2.024 112 A HA -0.130 4.190 4.320 -0.001 0.000 0.220 112 A C 2.127 179.640 177.584 -0.118 0.000 1.164 112 A CA 1.258 53.302 52.037 0.011 0.000 0.643 112 A CB -0.469 18.492 19.000 -0.065 0.000 0.806 112 A HN 0.349 nan 8.150 nan 0.000 0.451 113 L N -1.284 119.786 121.223 -0.255 0.000 2.044 113 L HA -0.109 4.231 4.340 -0.001 0.000 0.205 113 L C 2.934 179.793 176.870 -0.017 0.000 1.075 113 L CA 1.381 56.048 54.840 -0.289 0.000 0.747 113 L CB -0.544 41.351 42.059 -0.274 0.000 0.903 113 L HN 0.517 nan 8.230 nan 0.000 0.435 114 S N -0.002 115.706 115.700 0.013 0.000 2.353 114 S HA -0.230 4.239 4.470 -0.001 0.000 0.222 114 S C 1.676 176.340 174.600 0.107 0.000 1.035 114 S CA 1.804 60.042 58.200 0.063 0.000 1.025 114 S CB -0.264 62.960 63.200 0.041 0.000 0.902 114 S HN 0.382 nan 8.310 nan 0.000 0.440 115 D N 0.155 120.646 120.400 0.152 0.000 2.158 115 D HA -0.106 4.533 4.640 -0.001 0.000 0.197 115 D C 1.547 178.034 176.300 0.312 0.000 0.995 115 D CA 1.002 55.159 54.000 0.261 0.000 0.846 115 D CB -0.479 40.526 40.800 0.342 0.000 0.941 115 D HN 0.510 nan 8.370 nan 0.000 0.456 116 F N 1.205 121.122 119.950 -0.055 0.000 2.146 116 F HA -0.173 4.353 4.527 -0.002 0.000 0.298 116 F C 2.257 177.938 175.800 -0.200 0.000 1.096 116 F CA 0.813 58.507 58.000 -0.510 0.000 1.275 116 F CB -0.287 38.375 39.000 -0.562 0.000 1.008 116 F HN -0.229 nan 8.300 nan 0.000 0.480 117 V N 0.561 120.508 119.914 0.055 0.000 2.287 117 V HA -0.331 3.789 4.120 -0.001 0.000 0.248 117 V C 2.119 178.186 176.094 -0.045 0.000 1.053 117 V CA 2.300 64.631 62.300 0.052 0.000 1.027 117 V CB -0.702 31.220 31.823 0.165 0.000 0.646 117 V HN 0.286 nan 8.190 nan 0.000 0.447 118 D N -0.292 120.106 120.400 -0.004 0.000 2.123 118 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 118 D C 2.264 178.533 176.300 -0.050 0.000 0.992 118 D CA 1.916 55.912 54.000 -0.007 0.000 0.833 118 D CB -0.445 40.379 40.800 0.041 0.000 0.954 118 D HN 0.399 nan 8.370 nan 0.000 0.455 119 T N 1.027 115.537 114.554 -0.074 0.000 2.746 119 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 119 T C 1.863 176.413 174.700 -0.249 0.000 1.039 119 T CA 0.398 62.436 62.100 -0.104 0.000 1.142 119 T CB -0.148 68.726 68.868 0.011 0.000 0.866 119 T HN -0.001 nan 8.240 nan 0.000 0.444 120 L N 0.644 121.627 121.223 -0.400 0.000 2.131 120 L HA 0.055 4.395 4.340 -0.001 0.000 0.210 120 L C 2.192 178.933 176.870 -0.214 0.000 1.092 120 L CA 1.248 55.867 54.840 -0.368 0.000 0.759 120 L CB -0.869 40.963 42.059 -0.379 0.000 0.903 120 L HN 0.330 nan 8.230 nan 0.000 0.435 121 I N -0.942 119.539 120.570 -0.149 0.000 2.202 121 I HA -0.309 3.860 4.170 -0.001 0.000 0.242 121 I C 2.540 178.587 176.117 -0.116 0.000 1.091 121 I CA 1.059 62.296 61.300 -0.105 0.000 1.368 121 I CB -0.283 37.677 38.000 -0.066 0.000 1.058 121 I HN 0.236 nan 8.210 nan 0.000 0.410 122 K N 0.899 121.233 120.400 -0.111 0.000 2.032 122 K HA -0.190 4.129 4.320 -0.001 0.000 0.209 122 K C 2.081 178.588 176.600 -0.156 0.000 1.048 122 K CA 1.625 57.850 56.287 -0.105 0.000 0.927 122 K CB -0.026 32.432 32.500 -0.069 0.000 0.712 122 K HN 0.093 nan 8.250 nan 0.000 0.441 123 V N 1.127 120.910 119.914 -0.219 0.000 2.295 123 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 123 V C 2.529 178.377 176.094 -0.411 0.000 1.049 123 V CA 2.149 64.224 62.300 -0.376 0.000 1.024 123 V CB -0.580 30.989 31.823 -0.423 0.000 0.648 123 V HN 0.418 nan 8.190 nan 0.000 0.447 124 R N 0.292 120.641 120.500 -0.252 0.000 2.091 124 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 124 R C 2.190 178.446 176.300 -0.074 0.000 1.136 124 R CA 2.048 58.065 56.100 -0.138 0.000 0.959 124 R CB -0.284 29.961 30.300 -0.091 0.000 0.856 124 R HN 0.521 nan 8.270 nan 0.000 0.437 125 N N 0.628 119.264 118.700 -0.107 0.000 2.084 125 N HA -0.198 4.542 4.740 -0.001 0.000 0.190 125 N C 1.731 177.180 175.510 -0.102 0.000 1.030 125 N CA 1.345 54.336 53.050 -0.098 0.000 0.849 125 N CB -0.403 38.017 38.487 -0.111 0.000 1.012 125 N HN 0.293 nan 8.380 nan 0.000 0.423 126 R N 0.399 120.807 120.500 -0.153 0.000 2.096 126 R HA -0.060 4.279 4.340 -0.001 0.000 0.235 126 R C 1.155 177.323 176.300 -0.219 0.000 1.127 126 R CA 1.353 57.309 56.100 -0.240 0.000 0.968 126 R CB -0.212 29.997 30.300 -0.151 0.000 0.861 126 R HN 0.516 nan 8.270 nan 0.000 0.440 127 H N -1.929 117.044 119.070 -0.162 0.000 2.539 127 H HA -0.049 4.506 4.556 -0.001 0.000 0.267 127 H C 1.317 176.635 175.328 -0.017 0.000 0.982 127 H CA 0.149 56.174 56.048 -0.038 0.000 1.146 127 H CB 0.211 30.031 29.762 0.096 0.000 1.382 127 H HN 0.386 nan 8.280 nan 0.000 0.577 128 H N 1.624 120.670 119.070 -0.040 0.000 2.387 128 H HA -0.087 4.468 4.556 -0.001 0.000 0.299 128 H C 1.225 176.553 175.328 -0.000 0.000 1.099 128 H CA 1.374 57.408 56.048 -0.024 0.000 1.315 128 H CB 0.199 29.925 29.762 -0.059 0.000 1.380 128 H HN 0.203 nan 8.280 nan 0.000 0.513 129 N N 0.054 118.658 118.700 -0.161 0.000 2.251 129 N HA 0.014 4.753 4.740 -0.001 0.000 0.217 129 N C 1.375 176.959 175.510 0.124 0.000 1.124 129 N CA 0.294 53.284 53.050 -0.101 0.000 0.843 129 N CB 0.710 39.184 38.487 -0.023 0.000 1.024 129 N HN 0.188 nan 8.380 nan 0.000 0.501 130 V N 0.376 120.395 119.914 0.176 0.000 2.282 130 V HA -0.228 3.891 4.120 -0.001 0.000 0.249 130 V C 2.316 178.612 176.094 0.336 0.000 1.057 130 V CA 1.530 64.039 62.300 0.347 0.000 1.032 130 V CB -0.242 31.771 31.823 0.317 0.000 0.645 130 V HN 0.095 nan 8.190 nan 0.000 0.447 131 V N 0.739 120.799 119.914 0.243 0.000 2.270 131 V HA -0.121 3.998 4.120 -0.001 0.000 0.245 131 V C 0.223 176.405 176.094 0.146 0.000 1.043 131 V CA 2.437 64.887 62.300 0.251 0.000 1.014 131 V CB -1.939 29.910 31.823 0.043 0.000 0.645 131 V HN 0.550 nan 8.190 nan 0.000 0.447 132 P HA -0.093 nan 4.420 nan 0.000 0.220 132 P C 1.569 178.914 177.300 0.076 0.000 1.148 132 P CA 1.414 64.527 63.100 0.022 0.000 0.803 132 P CB -0.167 31.537 31.700 0.007 0.000 0.782 133 T N -0.532 114.105 114.554 0.138 0.000 2.851 133 T HA -0.060 4.289 4.350 -0.001 0.000 0.262 133 T C 1.790 176.518 174.700 0.045 0.000 1.043 133 T CA 1.209 63.377 62.100 0.114 0.000 1.140 133 T CB -0.526 68.467 68.868 0.208 0.000 0.872 133 T HN 0.002 nan 8.240 nan 0.000 0.446 134 M N 2.278 121.931 119.600 0.090 0.000 2.099 134 M HA 0.165 4.645 4.480 -0.001 0.000 0.262 134 M C 2.371 178.725 176.300 0.089 0.000 1.067 134 M CA 1.481 56.784 55.300 0.004 0.000 1.124 134 M CB -1.014 31.556 32.600 -0.050 0.000 1.353 134 M HN 0.183 nan 8.290 nan 0.000 0.410 135 A N -0.668 122.269 122.820 0.196 0.000 1.940 135 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 135 A C 2.111 179.756 177.584 0.102 0.000 1.176 135 A CA 2.133 54.280 52.037 0.183 0.000 0.631 135 A CB -0.958 17.999 19.000 -0.072 0.000 0.814 135 A HN 0.651 nan 8.150 nan 0.000 0.446 136 Q N -0.122 119.712 119.800 0.056 0.000 2.050 136 Q HA -0.018 4.321 4.340 -0.001 0.000 0.202 136 Q C 2.005 178.024 176.000 0.031 0.000 0.980 136 Q CA 2.196 58.022 55.803 0.038 0.000 0.840 136 Q CB -1.164 27.590 28.738 0.026 0.000 0.898 136 Q HN 0.478 nan 8.270 nan 0.000 0.424 137 G N 1.112 109.912 108.800 -0.000 0.000 2.476 137 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 137 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 137 G C 1.342 176.256 174.900 0.023 0.000 1.164 137 G CA 1.162 46.243 45.100 -0.033 0.000 0.768 137 G HN 0.383 nan 8.290 nan 0.000 0.560 138 I N 1.027 121.633 120.570 0.061 0.000 2.163 138 I HA -0.081 4.088 4.170 -0.001 0.000 0.240 138 I C 2.899 179.123 176.117 0.178 0.000 1.081 138 I CA 0.802 62.187 61.300 0.143 0.000 1.353 138 I CB -1.128 36.978 38.000 0.176 0.000 1.054 138 I HN 0.190 nan 8.210 nan 0.000 0.407 139 I N 0.826 121.483 120.570 0.145 0.000 2.151 139 I HA -0.326 3.844 4.170 -0.001 0.000 0.243 139 I C 2.545 178.715 176.117 0.089 0.000 1.080 139 I CA 1.522 62.890 61.300 0.115 0.000 1.339 139 I CB -0.473 37.579 38.000 0.086 0.000 1.039 139 I HN 0.305 nan 8.210 nan 0.000 0.409 140 E N -0.047 120.203 120.200 0.084 0.000 2.070 140 E HA -0.295 4.055 4.350 -0.001 0.000 0.197 140 E C 2.141 178.801 176.600 0.100 0.000 1.004 140 E CA 1.829 58.271 56.400 0.070 0.000 0.805 140 E CB -0.361 29.372 29.700 0.055 0.000 0.744 140 E HN 0.527 nan 8.360 nan 0.000 0.451 141 Y N 1.844 122.139 120.300 -0.008 0.000 2.163 141 Y HA -0.148 4.401 4.550 -0.001 0.000 0.288 141 Y C 1.961 177.864 175.900 0.004 0.000 1.136 141 Y CA 1.520 59.612 58.100 -0.013 0.000 1.147 141 Y CB 0.031 38.475 38.460 -0.027 0.000 0.987 141 Y HN -0.174 nan 8.280 nan 0.000 0.509 142 K N -0.313 120.062 120.400 -0.043 0.000 2.103 142 K HA -0.125 4.194 4.320 -0.001 0.000 0.204 142 K C 1.563 178.107 176.600 -0.093 0.000 1.052 142 K CA 1.428 57.644 56.287 -0.118 0.000 0.945 142 K CB -0.114 32.403 32.500 0.028 0.000 0.722 142 K HN 0.276 nan 8.250 nan 0.000 0.443 143 D N 0.611 120.990 120.400 -0.036 0.000 2.144 143 D HA -0.101 4.539 4.640 -0.001 0.000 0.200 143 D C 1.702 177.970 176.300 -0.054 0.000 0.978 143 D CA 1.189 55.170 54.000 -0.031 0.000 0.833 143 D CB -0.039 40.758 40.800 -0.005 0.000 0.961 143 D HN 0.206 nan 8.370 nan 0.000 0.470 144 A N -0.640 122.140 122.820 -0.066 0.000 1.984 144 A HA 0.097 4.416 4.320 -0.001 0.000 0.214 144 A C 1.118 178.640 177.584 -0.104 0.000 1.173 144 A CA 0.341 52.343 52.037 -0.059 0.000 0.673 144 A CB 0.143 19.133 19.000 -0.017 0.000 0.830 144 A HN 0.286 nan 8.150 nan 0.000 0.453 145 C N -0.651 118.519 119.300 -0.217 0.000 2.493 145 C HA 0.595 5.055 4.460 -0.001 0.000 0.326 145 C C 0.415 175.245 174.990 -0.266 0.000 1.200 145 C CA -0.688 58.166 59.018 -0.274 0.000 1.739 145 C CB 1.284 28.729 27.740 -0.493 0.000 2.300 145 C HN 0.401 nan 8.230 nan 0.000 0.500 146 T N 2.192 116.646 114.554 -0.167 0.000 2.834 146 T HA 0.340 4.690 4.350 -0.001 0.000 0.298 146 T C -0.194 174.423 174.700 -0.139 0.000 0.966 146 T CA 0.157 62.186 62.100 -0.118 0.000 1.141 146 T CB 0.270 69.102 68.868 -0.060 0.000 0.905 146 T HN 0.471 nan 8.240 nan 0.000 0.535 147 V N 6.001 125.850 119.914 -0.108 0.000 2.349 147 V HA 0.212 4.331 4.120 -0.001 0.000 0.284 147 V C 0.332 176.425 176.094 -0.001 0.000 1.014 147 V CA -1.213 61.051 62.300 -0.060 0.000 0.826 147 V CB 1.306 33.084 31.823 -0.076 0.000 1.009 147 V HN 0.948 nan 8.190 nan 0.000 0.431 148 D N 6.583 126.993 120.400 0.018 0.000 2.378 148 D HA 0.074 4.713 4.640 -0.001 0.000 0.238 148 D C -1.598 174.727 176.300 0.042 0.000 1.180 148 D CA -1.191 52.825 54.000 0.027 0.000 0.895 148 D CB 0.931 41.748 40.800 0.028 0.000 1.192 148 D HN 0.235 nan 8.370 nan 0.000 0.438 149 P HA -0.193 nan 4.420 nan 0.000 0.216 149 P C 1.763 179.094 177.300 0.053 0.000 1.157 149 P CA 0.780 63.906 63.100 0.043 0.000 0.880 149 P CB 0.043 31.761 31.700 0.030 0.000 0.791 150 V N 0.016 119.957 119.914 0.044 0.000 2.343 150 V HA -0.195 3.924 4.120 -0.001 0.000 0.247 150 V C 2.684 178.828 176.094 0.083 0.000 1.051 150 V CA 2.534 64.862 62.300 0.047 0.000 1.036 150 V CB -1.869 29.970 31.823 0.027 0.000 0.654 150 V HN 0.193 nan 8.190 nan 0.000 0.451 151 T N -0.169 114.442 114.554 0.094 0.000 2.746 151 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 151 T C 1.770 176.566 174.700 0.160 0.000 1.039 151 T CA 1.959 64.138 62.100 0.132 0.000 1.142 151 T CB -0.445 68.508 68.868 0.141 0.000 0.866 151 T HN 0.538 nan 8.240 nan 0.000 0.444 152 N N 0.464 119.246 118.700 0.136 0.000 2.104 152 N HA -0.142 4.597 4.740 -0.001 0.000 0.190 152 N C 2.068 177.680 175.510 0.170 0.000 1.024 152 N CA 1.117 54.259 53.050 0.153 0.000 0.853 152 N CB -0.081 38.479 38.487 0.121 0.000 1.008 152 N HN 0.404 nan 8.380 nan 0.000 0.424 153 Q N 0.445 120.329 119.800 0.141 0.000 2.061 153 Q HA -0.144 4.195 4.340 -0.001 0.000 0.204 153 Q C 1.355 177.476 176.000 0.203 0.000 0.984 153 Q CA 1.358 57.247 55.803 0.143 0.000 0.846 153 Q CB 0.101 28.892 28.738 0.087 0.000 0.902 153 Q HN 0.380 nan 8.270 nan 0.000 0.421 154 N N 0.130 118.960 118.700 0.216 0.000 2.166 154 N HA -0.142 4.598 4.740 -0.001 0.000 0.186 154 N C 1.727 177.485 175.510 0.414 0.000 1.019 154 N CA 1.021 54.270 53.050 0.331 0.000 0.856 154 N CB -0.229 38.479 38.487 0.368 0.000 0.993 154 N HN 0.273 nan 8.380 nan 0.000 0.426 155 L N 0.468 121.875 121.223 0.307 0.000 2.056 155 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 155 L C 2.523 179.590 176.870 0.328 0.000 1.078 155 L CA 1.047 56.066 54.840 0.298 0.000 0.749 155 L CB -0.469 41.734 42.059 0.240 0.000 0.901 155 L HN 0.122 nan 8.230 nan 0.000 0.433 156 Q N -0.229 119.760 119.800 0.316 0.000 2.061 156 Q HA -0.287 4.053 4.340 -0.001 0.000 0.204 156 Q C 2.154 178.346 176.000 0.321 0.000 0.984 156 Q CA 2.075 58.088 55.803 0.350 0.000 0.846 156 Q CB -0.556 28.350 28.738 0.281 0.000 0.902 156 Q HN 0.486 nan 8.270 nan 0.000 0.421 157 Y N -0.154 120.232 120.300 0.143 0.000 2.145 157 Y HA -0.232 4.316 4.550 -0.003 0.000 0.286 157 Y C 1.898 177.845 175.900 0.079 0.000 1.145 157 Y CA 1.889 59.999 58.100 0.018 0.000 1.148 157 Y CB -0.729 37.638 38.460 -0.155 0.000 0.981 157 Y HN 0.300 nan 8.280 nan 0.000 0.507 158 F N 0.206 120.222 119.950 0.110 0.000 2.102 158 F HA -0.228 4.299 4.527 0.000 0.000 0.298 158 F C 1.897 177.645 175.800 -0.088 0.000 1.105 158 F CA 1.869 59.905 58.000 0.060 0.000 1.239 158 F CB -0.656 38.428 39.000 0.139 0.000 0.991 158 F HN 0.071 nan 8.300 nan 0.000 0.474 159 L N -0.136 120.945 121.223 -0.237 0.000 2.093 159 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 159 L C 2.206 178.826 176.870 -0.416 0.000 1.085 159 L CA 1.249 55.719 54.840 -0.616 0.000 0.755 159 L CB -0.831 40.840 42.059 -0.646 0.000 0.904 159 L HN 0.081 nan 8.230 nan 0.000 0.435 160 D N 0.206 120.575 120.400 -0.051 0.000 2.123 160 D HA -0.177 4.463 4.640 -0.001 0.000 0.196 160 D C 2.351 178.570 176.300 -0.134 0.000 0.992 160 D CA 1.298 55.331 54.000 0.055 0.000 0.833 160 D CB -0.034 40.808 40.800 0.069 0.000 0.954 160 D HN 0.254 nan 8.370 nan 0.000 0.455 161 R N -0.606 119.717 120.500 -0.296 0.000 2.073 161 R HA -0.050 4.289 4.340 -0.001 0.000 0.229 161 R C 2.314 178.413 176.300 -0.336 0.000 1.120 161 R CA 0.646 56.555 56.100 -0.317 0.000 0.967 161 R CB -0.475 29.595 30.300 -0.384 0.000 0.862 161 R HN 0.168 nan 8.270 nan 0.000 0.436 162 F N 0.456 119.951 119.950 -0.758 0.000 2.134 162 F HA -0.215 4.312 4.527 -0.001 0.000 0.299 162 F C 1.626 177.176 175.800 -0.417 0.000 1.097 162 F CA 1.467 59.021 58.000 -0.743 0.000 1.264 162 F CB -0.199 38.004 39.000 -1.328 0.000 1.001 162 F HN -0.012 nan 8.300 nan 0.000 0.479 163 Y N -1.268 118.897 120.300 -0.224 0.000 2.263 163 Y HA -0.230 4.318 4.550 -0.002 0.000 0.292 163 Y C 2.447 178.139 175.900 -0.347 0.000 1.130 163 Y CA 0.735 58.683 58.100 -0.253 0.000 1.179 163 Y CB -0.368 38.021 38.460 -0.118 0.000 0.998 163 Y HN 0.157 nan 8.280 nan 0.000 0.532 164 M N 0.937 120.441 119.600 -0.159 0.000 2.086 164 M HA -0.255 4.225 4.480 -0.001 0.000 0.261 164 M C 2.055 178.195 176.300 -0.266 0.000 1.067 164 M CA 1.647 56.808 55.300 -0.232 0.000 1.116 164 M CB -0.688 31.829 32.600 -0.138 0.000 1.348 164 M HN 0.166 nan 8.290 nan 0.000 0.407 165 N N 0.242 118.793 118.700 -0.249 0.000 2.094 165 N HA -0.269 4.471 4.740 -0.001 0.000 0.191 165 N C 2.000 177.349 175.510 -0.268 0.000 1.023 165 N CA 1.989 54.900 53.050 -0.232 0.000 0.857 165 N CB -0.353 37.992 38.487 -0.236 0.000 1.013 165 N HN 0.543 nan 8.380 nan 0.000 0.426 166 R N 0.602 120.897 120.500 -0.342 0.000 2.081 166 R HA -0.035 4.305 4.340 -0.001 0.000 0.235 166 R C 2.516 178.682 176.300 -0.222 0.000 1.131 166 R CA 1.048 57.001 56.100 -0.245 0.000 0.960 166 R CB -0.343 29.834 30.300 -0.206 0.000 0.856 166 R HN 0.254 nan 8.270 nan 0.000 0.436 167 I N 1.350 121.718 120.570 -0.337 0.000 2.151 167 I HA -0.353 3.817 4.170 -0.001 0.000 0.243 167 I C 2.646 178.477 176.117 -0.476 0.000 1.080 167 I CA 1.925 62.937 61.300 -0.480 0.000 1.339 167 I CB -0.375 37.119 38.000 -0.845 0.000 1.039 167 I HN 0.418 nan 8.210 nan 0.000 0.409 168 S N 0.015 115.436 115.700 -0.465 0.000 2.368 168 S HA -0.197 4.272 4.470 -0.001 0.000 0.224 168 S C 2.111 176.688 174.600 -0.038 0.000 1.029 168 S CA 1.681 59.767 58.200 -0.190 0.000 0.988 168 S CB -0.988 62.213 63.200 0.003 0.000 0.838 168 S HN 0.601 nan 8.310 nan 0.000 0.462 169 T N -0.207 114.297 114.554 -0.083 0.000 2.857 169 T HA 0.048 4.397 4.350 -0.001 0.000 0.266 169 T C 1.992 176.681 174.700 -0.018 0.000 1.048 169 T CA 0.893 62.961 62.100 -0.053 0.000 1.139 169 T CB -0.516 68.288 68.868 -0.107 0.000 0.874 169 T HN 0.481 nan 8.240 nan 0.000 0.455 170 R N 0.182 120.671 120.500 -0.018 0.000 2.075 170 R HA -0.024 4.316 4.340 -0.001 0.000 0.232 170 R C 2.503 178.845 176.300 0.070 0.000 1.126 170 R CA 1.619 57.734 56.100 0.025 0.000 0.963 170 R CB -0.419 29.904 30.300 0.037 0.000 0.858 170 R HN 0.444 nan 8.270 nan 0.000 0.435 171 M N 0.848 120.504 119.600 0.093 0.000 2.065 171 M HA -0.150 4.330 4.480 -0.001 0.000 0.259 171 M C 1.877 178.280 176.300 0.171 0.000 1.069 171 M CA 1.735 57.144 55.300 0.181 0.000 1.110 171 M CB -0.284 32.490 32.600 0.291 0.000 1.328 171 M HN 0.218 nan 8.290 nan 0.000 0.405 172 L N -0.856 120.464 121.223 0.162 0.000 2.046 172 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 172 L C 2.519 179.485 176.870 0.160 0.000 1.077 172 L CA 1.561 56.510 54.840 0.182 0.000 0.747 172 L CB -0.669 41.501 42.059 0.185 0.000 0.896 172 L HN 0.457 nan 8.230 nan 0.000 0.432 173 M N -0.854 118.799 119.600 0.089 0.000 2.156 173 M HA -0.170 4.309 4.480 -0.001 0.000 0.264 173 M C 1.904 178.258 176.300 0.090 0.000 1.067 173 M CA 1.668 57.001 55.300 0.054 0.000 1.131 173 M CB -0.654 31.919 32.600 -0.046 0.000 1.368 173 M HN 0.307 nan 8.290 nan 0.000 0.416 174 N N -0.019 118.726 118.700 0.076 0.000 2.094 174 N HA -0.239 4.501 4.740 -0.001 0.000 0.191 174 N C 1.822 177.377 175.510 0.075 0.000 1.023 174 N CA 1.130 54.220 53.050 0.067 0.000 0.857 174 N CB -0.086 38.440 38.487 0.065 0.000 1.013 174 N HN 0.251 nan 8.380 nan 0.000 0.426 175 Q N 0.365 120.228 119.800 0.105 0.000 2.079 175 Q HA -0.154 4.186 4.340 -0.001 0.000 0.200 175 Q C 1.765 177.814 176.000 0.082 0.000 0.974 175 Q CA 1.538 57.389 55.803 0.081 0.000 0.840 175 Q CB -0.232 28.580 28.738 0.123 0.000 0.898 175 Q HN 0.472 nan 8.270 nan 0.000 0.430 176 H N -0.742 118.409 119.070 0.136 0.000 2.299 176 H HA -0.022 4.533 4.556 -0.002 0.000 0.302 176 H C 1.730 177.174 175.328 0.193 0.000 1.078 176 H CA 1.968 58.182 56.048 0.278 0.000 1.323 176 H CB -0.093 29.885 29.762 0.360 0.000 1.381 176 H HN 0.266 nan 8.280 nan 0.000 0.498 177 I N 0.112 120.817 120.570 0.225 0.000 2.151 177 I HA -0.314 3.855 4.170 -0.001 0.000 0.243 177 I C 2.104 178.225 176.117 0.005 0.000 1.080 177 I CA 1.370 62.736 61.300 0.108 0.000 1.339 177 I CB -0.267 37.767 38.000 0.056 0.000 1.039 177 I HN 0.289 nan 8.210 nan 0.000 0.409 178 L N -0.185 121.017 121.223 -0.034 0.000 2.179 178 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 178 L C 2.366 179.135 176.870 -0.168 0.000 1.096 178 L CA 1.040 55.833 54.840 -0.079 0.000 0.779 178 L CB -0.274 41.750 42.059 -0.058 0.000 0.922 178 L HN 0.220 nan 8.230 nan 0.000 0.443 179 I N -1.391 118.991 120.570 -0.314 0.000 2.400 179 I HA -0.164 4.006 4.170 -0.001 0.000 0.248 179 I C 1.591 177.312 176.117 -0.660 0.000 1.109 179 I CA 1.342 62.296 61.300 -0.577 0.000 1.425 179 I CB 0.040 37.509 38.000 -0.885 0.000 1.094 179 I HN 0.095 nan 8.210 nan 0.000 0.425 180 F N 0.032 119.882 119.950 -0.166 0.000 2.721 180 F HA 0.170 4.696 4.527 -0.002 0.000 0.301 180 F C 1.462 177.215 175.800 -0.079 0.000 1.096 180 F CA -0.403 57.498 58.000 -0.164 0.000 1.308 180 F CB 0.110 38.916 39.000 -0.324 0.000 1.086 180 F HN -0.045 nan 8.300 nan 0.000 0.587 190 H N 0.536 119.572 119.070 -0.058 0.000 2.502 190 H HA 0.638 5.194 4.556 -0.000 0.000 0.338 190 H C -0.833 174.453 175.328 -0.070 0.000 1.155 190 H CA -0.075 55.937 56.048 -0.060 0.000 1.237 190 H CB 0.933 30.662 29.762 -0.054 0.000 1.534 190 H HN 0.166 nan 8.280 nan 0.000 0.523 191 I N 2.647 123.226 120.570 0.014 0.000 2.412 191 I HA 0.291 4.461 4.170 -0.001 0.000 0.279 191 I C 1.186 177.288 176.117 -0.025 0.000 1.063 191 I CA 0.443 61.723 61.300 -0.032 0.000 1.193 191 I CB 0.419 38.385 38.000 -0.058 0.000 1.370 191 I HN 0.956 nan 8.210 nan 0.000 0.479 192 G N 4.696 113.474 108.800 -0.037 0.000 2.602 192 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.310 192 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.310 192 G C 0.933 175.841 174.900 0.014 0.000 1.183 192 G CA 0.638 45.718 45.100 -0.033 0.000 0.979 192 G HN 0.765 nan 8.290 nan 0.000 0.545 193 S N 0.096 115.805 115.700 0.014 0.000 2.577 193 S HA 0.551 5.021 4.470 -0.001 0.000 0.219 193 S C 0.820 175.432 174.600 0.020 0.000 0.962 193 S CA 0.373 58.587 58.200 0.024 0.000 0.921 193 S CB 0.010 63.212 63.200 0.002 0.000 0.789 193 S HN 0.662 nan 8.310 nan 0.000 0.497 194 I N 2.539 123.108 120.570 -0.002 0.000 2.331 194 I HA 0.337 4.506 4.170 -0.001 0.000 0.292 194 I C -0.530 175.526 176.117 -0.102 0.000 0.998 194 I CA -0.600 60.657 61.300 -0.071 0.000 1.267 194 I CB 1.148 39.084 38.000 -0.108 0.000 1.386 194 I HN 0.073 nan 8.210 nan 0.000 0.476 195 D N 9.367 129.669 120.400 -0.163 0.000 2.317 195 D HA 0.231 4.870 4.640 -0.001 0.000 0.234 195 D C -1.725 174.433 176.300 -0.237 0.000 1.112 195 D CA -2.275 51.476 54.000 -0.416 0.000 0.840 195 D CB 1.845 42.415 40.800 -0.383 0.000 1.078 195 D HN 0.225 nan 8.370 nan 0.000 0.486 196 P HA 0.042 nan 4.420 nan 0.000 0.242 196 P C -0.414 176.817 177.300 -0.116 0.000 1.197 196 P CA 0.313 63.329 63.100 -0.140 0.000 0.765 196 P CB 0.420 32.045 31.700 -0.125 0.000 0.936 197 N N -0.520 118.079 118.700 -0.168 0.000 2.703 197 N HA 0.054 4.794 4.740 -0.001 0.000 0.283 197 N C -0.888 174.517 175.510 -0.175 0.000 1.851 197 N CA -0.309 52.631 53.050 -0.183 0.000 0.826 197 N CB -0.232 38.051 38.487 -0.340 0.000 1.239 197 N HN -0.009 nan 8.380 nan 0.000 0.495 198 C N 1.548 120.836 119.300 -0.020 0.000 2.663 198 C HA 0.038 4.497 4.460 -0.001 0.000 0.398 198 C C 0.905 175.985 174.990 0.151 0.000 1.356 198 C CA -0.225 58.825 59.018 0.053 0.000 1.629 198 C CB -1.091 26.728 27.740 0.132 0.000 2.402 198 C HN 0.419 nan 8.230 nan 0.000 0.598 199 D N 5.084 125.573 120.400 0.148 0.000 2.398 199 D HA 0.025 4.664 4.640 -0.001 0.000 0.250 199 D C 1.211 177.621 176.300 0.182 0.000 1.287 199 D CA 0.223 54.382 54.000 0.264 0.000 0.992 199 D CB 0.751 41.663 40.800 0.186 0.000 1.071 199 D HN 0.520 nan 8.370 nan 0.000 0.514 200 V N 3.925 123.936 119.914 0.162 0.000 2.282 200 V HA -0.290 3.830 4.120 -0.001 0.000 0.249 200 V C 2.533 178.685 176.094 0.098 0.000 1.057 200 V CA 1.389 63.752 62.300 0.105 0.000 1.032 200 V CB -0.341 31.520 31.823 0.063 0.000 0.645 200 V HN 0.482 nan 8.190 nan 0.000 0.447 201 V N 0.104 120.070 119.914 0.087 0.000 2.407 201 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 201 V C 2.617 178.766 176.094 0.091 0.000 1.055 201 V CA 1.880 64.225 62.300 0.074 0.000 1.049 201 V CB -1.062 30.788 31.823 0.046 0.000 0.662 201 V HN 0.572 nan 8.190 nan 0.000 0.455 202 A N -0.355 122.528 122.820 0.106 0.000 1.968 202 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 202 A C 2.343 180.013 177.584 0.142 0.000 1.169 202 A CA 1.649 53.753 52.037 0.111 0.000 0.638 202 A CB -0.440 18.625 19.000 0.109 0.000 0.812 202 A HN 0.345 nan 8.150 nan 0.000 0.446 203 V N -0.449 119.560 119.914 0.158 0.000 2.379 203 V HA -0.194 3.926 4.120 -0.001 0.000 0.245 203 V C 2.553 178.756 176.094 0.181 0.000 1.044 203 V CA 1.740 64.160 62.300 0.200 0.000 1.036 203 V CB -0.711 31.231 31.823 0.199 0.000 0.664 203 V HN 0.357 nan 8.190 nan 0.000 0.453 204 V N -0.061 119.955 119.914 0.169 0.000 2.252 204 V HA -0.393 3.726 4.120 -0.001 0.000 0.249 204 V C 2.516 178.766 176.094 0.260 0.000 1.056 204 V CA 2.426 64.871 62.300 0.243 0.000 1.022 204 V CB -0.830 31.115 31.823 0.204 0.000 0.641 204 V HN 0.592 nan 8.190 nan 0.000 0.445 205 Q N -0.553 119.338 119.800 0.151 0.000 2.096 205 Q HA -0.306 4.033 4.340 -0.001 0.000 0.204 205 Q C 2.096 178.197 176.000 0.168 0.000 0.982 205 Q CA 2.248 58.117 55.803 0.110 0.000 0.850 205 Q CB -0.312 28.464 28.738 0.063 0.000 0.901 205 Q HN 0.749 nan 8.270 nan 0.000 0.422 206 D N -0.113 120.396 120.400 0.182 0.000 2.097 206 D HA -0.132 4.507 4.640 -0.001 0.000 0.195 206 D C 1.813 178.250 176.300 0.229 0.000 0.989 206 D CA 1.379 55.513 54.000 0.223 0.000 0.827 206 D CB -0.016 40.956 40.800 0.287 0.000 0.966 206 D HN 0.268 nan 8.370 nan 0.000 0.456 207 A N -0.398 122.467 122.820 0.076 0.000 1.933 207 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 207 A C 2.102 179.848 177.584 0.271 0.000 1.175 207 A CA 1.046 53.045 52.037 -0.063 0.000 0.628 207 A CB -1.158 17.742 19.000 -0.166 0.000 0.814 207 A HN 0.439 nan 8.150 nan 0.000 0.444 208 F N 0.621 120.579 119.950 0.014 0.000 2.095 208 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 208 F C 2.253 177.962 175.800 -0.152 0.000 1.104 208 F CA 2.323 60.063 58.000 -0.433 0.000 1.232 208 F CB -0.126 38.463 39.000 -0.685 0.000 0.987 208 F HN 0.308 nan 8.300 nan 0.000 0.475 209 E N -0.414 119.856 120.200 0.116 0.000 2.106 209 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 209 E C 2.280 178.911 176.600 0.053 0.000 0.984 209 E CA 1.465 57.911 56.400 0.077 0.000 0.806 209 E CB -0.638 29.137 29.700 0.125 0.000 0.750 209 E HN 0.474 nan 8.360 nan 0.000 0.458 210 C N -0.656 118.728 119.300 0.139 0.000 2.413 210 C HA -0.134 4.325 4.460 -0.001 0.000 0.277 210 C C 2.902 178.063 174.990 0.286 0.000 1.228 210 C CA 1.259 60.405 59.018 0.214 0.000 1.731 210 C CB -1.194 26.697 27.740 0.251 0.000 2.042 210 C HN 0.494 nan 8.230 nan 0.000 0.468 211 S N -0.213 115.639 115.700 0.253 0.000 2.365 211 S HA -0.225 4.244 4.470 -0.001 0.000 0.225 211 S C 2.194 176.713 174.600 -0.135 0.000 1.039 211 S CA 1.504 59.682 58.200 -0.038 0.000 1.033 211 S CB -0.438 62.625 63.200 -0.229 0.000 0.887 211 S HN 0.573 nan 8.310 nan 0.000 0.447 212 R N -0.189 120.146 120.500 -0.276 0.000 2.105 212 R HA -0.054 4.286 4.340 -0.001 0.000 0.239 212 R C 2.473 178.733 176.300 -0.067 0.000 1.135 212 R CA 1.734 57.683 56.100 -0.251 0.000 0.967 212 R CB -0.314 29.813 30.300 -0.288 0.000 0.861 212 R HN 0.485 nan 8.270 nan 0.000 0.442 213 M N 0.130 119.723 119.600 -0.011 0.000 2.132 213 M HA -0.168 4.311 4.480 -0.001 0.000 0.263 213 M C 2.202 178.530 176.300 0.047 0.000 1.065 213 M CA 1.446 56.763 55.300 0.029 0.000 1.122 213 M CB -0.066 32.562 32.600 0.046 0.000 1.365 213 M HN 0.193 nan 8.290 nan 0.000 0.411 214 L N -1.127 120.133 121.223 0.062 0.000 2.046 214 L HA -0.286 4.054 4.340 -0.001 0.000 0.208 214 L C 2.726 179.643 176.870 0.077 0.000 1.077 214 L CA 0.998 55.880 54.840 0.070 0.000 0.747 214 L CB -0.645 41.465 42.059 0.085 0.000 0.896 214 L HN 0.493 nan 8.230 nan 0.000 0.432 215 C N 0.266 119.612 119.300 0.077 0.000 2.436 215 C HA -0.183 4.277 4.460 -0.001 0.000 0.277 215 C C 2.495 177.600 174.990 0.191 0.000 1.241 215 C CA 1.098 60.225 59.018 0.182 0.000 1.721 215 C CB -0.675 27.128 27.740 0.104 0.000 2.043 215 C HN 0.528 nan 8.230 nan 0.000 0.472 216 D N -0.337 120.123 120.400 0.101 0.000 2.133 216 D HA -0.181 4.458 4.640 -0.001 0.000 0.195 216 D C 2.209 178.551 176.300 0.071 0.000 0.997 216 D CA 1.302 55.350 54.000 0.080 0.000 0.840 216 D CB -0.584 40.244 40.800 0.047 0.000 0.947 216 D HN 0.672 nan 8.370 nan 0.000 0.452 217 Q N -1.315 118.528 119.800 0.071 0.000 2.172 217 Q HA -0.169 4.170 4.340 -0.001 0.000 0.200 217 Q C 1.760 177.793 176.000 0.055 0.000 0.964 217 Q CA 0.911 56.749 55.803 0.058 0.000 0.855 217 Q CB 0.085 28.862 28.738 0.065 0.000 0.918 217 Q HN 0.367 nan 8.270 nan 0.000 0.444 218 Y N -1.208 119.030 120.300 -0.103 0.000 2.301 218 Y HA -0.075 4.475 4.550 -0.001 0.000 0.295 218 Y C 0.826 176.550 175.900 -0.293 0.000 1.126 218 Y CA 1.008 58.958 58.100 -0.250 0.000 1.154 218 Y CB 0.183 38.401 38.460 -0.404 0.000 1.075 218 Y HN 0.058 nan 8.280 nan 0.000 0.534 219 Y N -0.184 120.104 120.300 -0.020 0.000 2.449 219 Y HA 0.243 4.792 4.550 -0.001 0.000 0.254 219 Y C 0.975 176.833 175.900 -0.070 0.000 1.140 219 Y CA 0.092 58.135 58.100 -0.095 0.000 1.272 219 Y CB 0.233 38.696 38.460 0.006 0.000 1.114 219 Y HN 0.027 nan 8.280 nan 0.000 0.525 220 L N -0.267 121.002 121.223 0.076 0.000 5.081 220 L HA -0.308 4.031 4.340 -0.001 0.000 0.423 220 L C 0.106 177.011 176.870 0.059 0.000 1.019 220 L CA 0.909 55.776 54.840 0.045 0.000 1.223 220 L CB -2.253 39.813 42.059 0.012 0.000 1.940 220 L HN 0.362 nan 8.230 nan 0.000 0.675 221 S N -1.353 114.402 115.700 0.092 0.000 2.588 221 S HA 0.851 5.320 4.470 -0.001 0.000 0.269 221 S C -0.499 174.137 174.600 0.061 0.000 1.157 221 S CA 0.073 58.307 58.200 0.056 0.000 0.824 221 S CB 2.879 66.097 63.200 0.030 0.000 1.126 221 S HN 0.548 nan 8.310 nan 0.000 0.464 222 S N -0.318 115.400 115.700 0.031 0.000 2.547 222 S HA 0.821 5.290 4.470 -0.001 0.000 0.270 222 S C -3.475 171.137 174.600 0.020 0.000 1.150 222 S CA -1.193 57.014 58.200 0.011 0.000 0.850 222 S CB 0.761 63.954 63.200 -0.012 0.000 1.118 222 S HN 0.619 nan 8.310 nan 0.000 0.461 223 P HA 0.464 nan 4.420 nan 0.000 0.274 223 P C -0.483 176.936 177.300 0.197 0.000 1.237 223 P CA -0.412 62.736 63.100 0.080 0.000 0.793 223 P CB 0.403 32.153 31.700 0.083 0.000 0.977 224 E N -0.074 120.215 120.200 0.147 0.000 2.314 224 E HA 0.368 4.718 4.350 -0.001 0.000 0.262 224 E C -0.658 175.931 176.600 -0.019 0.000 1.093 224 E CA -0.732 55.738 56.400 0.116 0.000 0.908 224 E CB 0.474 30.181 29.700 0.013 0.000 1.091 224 E HN 0.234 nan 8.360 nan 0.000 0.425 225 L N 1.539 122.497 121.223 -0.442 0.000 2.295 225 L HA 0.335 4.674 4.340 -0.001 0.000 0.285 225 L C -1.136 175.495 176.870 -0.398 0.000 1.035 225 L CA -0.024 54.300 54.840 -0.861 0.000 0.806 225 L CB 0.814 41.826 42.059 -1.746 0.000 1.214 225 L HN 0.285 nan 8.230 nan 0.000 0.426 226 K N 6.161 126.407 120.400 -0.256 0.000 2.425 226 K HA 0.493 4.813 4.320 -0.001 0.000 0.259 226 K C -1.418 175.107 176.600 -0.125 0.000 0.978 226 K CA -0.508 55.691 56.287 -0.147 0.000 0.883 226 K CB 1.604 34.056 32.500 -0.080 0.000 1.110 226 K HN 0.613 nan 8.250 nan 0.000 0.436 227 L N 2.106 123.259 121.223 -0.117 0.000 2.341 227 L HA 0.506 4.845 4.340 -0.001 0.000 0.278 227 L C -0.971 175.873 176.870 -0.044 0.000 1.005 227 L CA -0.027 54.765 54.840 -0.080 0.000 0.818 227 L CB 2.041 44.044 42.059 -0.093 0.000 1.259 227 L HN 0.449 nan 8.230 nan 0.000 0.418 228 T N 3.928 118.469 114.554 -0.023 0.000 2.893 228 T HA 0.566 4.916 4.350 -0.001 0.000 0.291 228 T C -1.390 173.307 174.700 -0.005 0.000 1.028 228 T CA -0.581 61.512 62.100 -0.012 0.000 0.995 228 T CB 1.733 70.597 68.868 -0.006 0.000 1.051 228 T HN 0.705 nan 8.240 nan 0.000 0.470 229 Q N 0.232 120.030 119.800 -0.004 0.000 2.389 229 Q HA 0.830 5.169 4.340 -0.001 0.000 0.277 229 Q C -1.939 174.061 176.000 0.000 0.000 1.082 229 Q CA -1.071 54.732 55.803 -0.001 0.000 0.810 229 Q CB 2.154 30.891 28.738 -0.002 0.000 1.374 229 Q HN 0.365 nan 8.270 nan 0.000 0.422 230 V N 2.259 122.174 119.914 0.002 0.000 2.567 230 V HA 0.295 4.414 4.120 -0.001 0.000 0.298 230 V C -1.021 175.075 176.094 0.003 0.000 1.047 230 V CA -0.792 61.510 62.300 0.002 0.000 0.880 230 V CB 1.787 33.612 31.823 0.003 0.000 1.009 230 V HN 0.839 nan 8.190 nan 0.000 0.429 231 N N 3.349 122.054 118.700 0.008 0.000 2.602 231 N HA 0.232 4.972 4.740 -0.001 0.000 0.238 231 N C 1.161 176.664 175.510 -0.012 0.000 1.084 231 N CA 0.520 53.579 53.050 0.016 0.000 0.952 231 N CB 1.781 40.304 38.487 0.061 0.000 1.244 231 N HN 0.827 nan 8.380 nan 0.000 0.512 232 G N 2.304 111.080 108.800 -0.041 0.000 2.421 232 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.217 232 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.217 232 G C 1.411 176.225 174.900 -0.142 0.000 1.143 232 G CA 0.410 45.470 45.100 -0.066 0.000 0.784 232 G HN 0.496 nan 8.290 nan 0.000 0.541 233 K N -0.552 119.703 120.400 -0.242 0.000 2.057 233 K HA 0.049 4.368 4.320 -0.001 0.000 0.206 233 K C -0.281 175.838 176.600 -0.802 0.000 1.050 233 K CA 0.617 56.561 56.287 -0.573 0.000 0.935 233 K CB -0.066 31.968 32.500 -0.776 0.000 0.715 233 K HN 0.282 nan 8.250 nan 0.000 0.439 234 F N 1.161 121.103 119.950 -0.013 0.000 2.769 234 F HA 0.352 4.880 4.527 0.002 0.000 0.358 234 F C -2.487 173.301 175.800 -0.019 0.000 1.285 234 F CA -2.807 55.185 58.000 -0.015 0.000 1.199 234 F CB 1.066 40.055 39.000 -0.018 0.000 1.558 234 F HN -0.157 nan 8.300 nan 0.000 0.583 235 P HA -0.029 nan 4.420 nan 0.000 0.263 235 P C 0.147 177.485 177.300 0.064 0.000 1.168 235 P CA 1.050 64.184 63.100 0.056 0.000 0.759 235 P CB 0.490 32.209 31.700 0.031 0.000 0.782 236 D N -0.545 119.880 120.400 0.041 0.000 3.028 236 D HA -0.165 4.474 4.640 -0.001 0.000 0.207 236 D C -0.115 176.197 176.300 0.020 0.000 1.100 236 D CA 1.230 55.245 54.000 0.025 0.000 0.995 236 D CB -1.285 39.528 40.800 0.022 0.000 1.108 236 D HN 0.560 nan 8.370 nan 0.000 0.421 237 Q N 0.126 119.945 119.800 0.031 0.000 2.257 237 Q HA 0.489 4.829 4.340 -0.001 0.000 0.262 237 Q C -2.248 173.719 176.000 -0.055 0.000 0.997 237 Q CA -1.691 54.108 55.803 -0.006 0.000 0.873 237 Q CB 1.826 30.563 28.738 -0.002 0.000 1.312 237 Q HN -0.041 nan 8.270 nan 0.000 0.450 238 P HA -0.035 nan 4.420 nan 0.000 0.265 238 P C -0.770 176.265 177.300 -0.441 0.000 1.187 238 P CA 0.609 63.550 63.100 -0.264 0.000 0.766 238 P CB 0.506 32.028 31.700 -0.296 0.000 0.820 239 I N 3.794 124.167 120.570 -0.327 0.000 2.312 239 I HA 0.209 4.379 4.170 -0.001 0.000 0.291 239 I C 0.622 176.591 176.117 -0.247 0.000 1.031 239 I CA -0.163 61.015 61.300 -0.203 0.000 1.293 239 I CB -0.111 37.862 38.000 -0.046 0.000 1.403 239 I HN 0.382 nan 8.210 nan 0.000 0.484 240 H N 6.308 125.413 119.070 0.058 0.000 2.679 240 H HA 0.698 5.253 4.556 -0.002 0.000 0.360 240 H C -0.551 174.813 175.328 0.059 0.000 1.105 240 H CA -0.913 55.158 56.048 0.038 0.000 1.196 240 H CB 2.293 32.054 29.762 -0.001 0.000 1.636 240 H HN 0.517 nan 8.280 nan 0.000 0.531 241 I N -1.477 119.202 120.570 0.181 0.000 3.239 241 I HA 0.555 4.725 4.170 -0.001 0.000 0.314 241 I C -0.840 175.343 176.117 0.112 0.000 1.126 241 I CA -1.533 59.849 61.300 0.137 0.000 0.973 241 I CB 1.775 39.846 38.000 0.119 0.000 1.252 241 I HN 0.238 nan 8.210 nan 0.000 0.463 242 V N 2.827 122.789 119.914 0.080 0.000 2.446 242 V HA 0.224 4.344 4.120 -0.001 0.000 0.276 242 V C -0.678 175.487 176.094 0.119 0.000 1.030 242 V CA 0.568 62.887 62.300 0.032 0.000 1.033 242 V CB -0.675 31.127 31.823 -0.034 0.000 0.993 242 V HN 0.598 nan 8.190 nan 0.000 0.477 243 Y N 3.022 123.279 120.300 -0.071 0.000 2.670 243 Y HA 0.544 5.091 4.550 -0.005 0.000 0.334 243 Y C -0.415 175.458 175.900 -0.044 0.000 1.185 243 Y CA -1.010 57.059 58.100 -0.051 0.000 1.053 243 Y CB 2.112 40.590 38.460 0.030 0.000 1.298 243 Y HN 0.216 nan 8.280 nan 0.000 0.459 244 V N 5.922 125.510 119.914 -0.544 0.000 2.320 244 V HA 0.199 4.319 4.120 -0.001 0.000 0.265 244 V C -1.787 174.349 176.094 0.070 0.000 1.048 244 V CA -1.156 60.981 62.300 -0.272 0.000 0.865 244 V CB 0.787 32.273 31.823 -0.561 0.000 1.043 244 V HN 0.660 nan 8.190 nan 0.000 0.474 245 P HA -0.160 nan 4.420 nan 0.000 0.218 245 P C 1.742 179.179 177.300 0.228 0.000 1.148 245 P CA 1.642 64.886 63.100 0.239 0.000 0.822 245 P CB 0.259 32.081 31.700 0.205 0.000 0.784 246 S N -0.922 114.866 115.700 0.146 0.000 2.399 246 S HA -0.206 4.264 4.470 -0.001 0.000 0.231 246 S C 1.983 176.714 174.600 0.219 0.000 1.022 246 S CA 0.897 59.184 58.200 0.144 0.000 0.983 246 S CB -1.827 61.428 63.200 0.092 0.000 0.803 246 S HN 0.325 nan 8.310 nan 0.000 0.480 247 H N 0.322 119.429 119.070 0.062 0.000 2.357 247 H HA 0.043 4.597 4.556 -0.003 0.000 0.301 247 H C 2.225 177.596 175.328 0.071 0.000 1.082 247 H CA 1.183 57.171 56.048 -0.100 0.000 1.342 247 H CB -0.133 29.741 29.762 0.187 0.000 1.389 247 H HN 0.303 nan 8.280 nan 0.000 0.511 248 L N 0.647 122.132 121.223 0.437 0.000 2.046 248 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 248 L C 2.414 179.408 176.870 0.206 0.000 1.077 248 L CA 1.714 56.732 54.840 0.297 0.000 0.747 248 L CB -0.965 41.251 42.059 0.262 0.000 0.896 248 L HN 0.353 nan 8.230 nan 0.000 0.432 249 H N -1.224 117.936 119.070 0.149 0.000 2.289 249 H HA -0.274 4.281 4.556 -0.001 0.000 0.296 249 H C 2.255 177.661 175.328 0.130 0.000 1.091 249 H CA 2.378 58.502 56.048 0.128 0.000 1.274 249 H CB -0.151 29.661 29.762 0.083 0.000 1.364 249 H HN 0.633 nan 8.280 nan 0.000 0.490 250 H N -0.114 119.033 119.070 0.127 0.000 2.289 250 H HA -0.162 4.393 4.556 -0.000 0.000 0.296 250 H C 2.703 178.078 175.328 0.077 0.000 1.091 250 H CA 2.534 58.610 56.048 0.047 0.000 1.274 250 H CB -0.030 29.564 29.762 -0.280 0.000 1.364 250 H HN 0.285 nan 8.280 nan 0.000 0.490 251 M N -0.399 119.335 119.600 0.224 0.000 2.086 251 M HA -0.150 4.330 4.480 -0.001 0.000 0.261 251 M C 2.369 178.679 176.300 0.016 0.000 1.067 251 M CA 1.395 56.799 55.300 0.173 0.000 1.116 251 M CB -0.134 32.551 32.600 0.142 0.000 1.348 251 M HN 0.286 nan 8.290 nan 0.000 0.407 252 L N -1.043 120.150 121.223 -0.051 0.000 2.056 252 L HA -0.180 4.160 4.340 -0.001 0.000 0.207 252 L C 2.497 179.244 176.870 -0.206 0.000 1.078 252 L CA 1.115 55.787 54.840 -0.280 0.000 0.749 252 L CB -0.741 41.204 42.059 -0.190 0.000 0.901 252 L HN 0.186 nan 8.230 nan 0.000 0.433 253 F N 1.190 121.054 119.950 -0.144 0.000 2.095 253 F HA -0.230 4.295 4.527 -0.002 0.000 0.298 253 F C 2.567 178.334 175.800 -0.055 0.000 1.104 253 F CA 1.674 59.641 58.000 -0.054 0.000 1.232 253 F CB -0.157 38.782 39.000 -0.102 0.000 0.987 253 F HN 0.026 nan 8.300 nan 0.000 0.475 254 E N 0.681 120.809 120.200 -0.118 0.000 2.077 254 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 254 E C 2.470 178.955 176.600 -0.192 0.000 0.989 254 E CA 1.451 57.734 56.400 -0.196 0.000 0.800 254 E CB -0.725 28.975 29.700 0.000 0.000 0.746 254 E HN 0.480 nan 8.360 nan 0.000 0.452 255 L N -0.480 120.628 121.223 -0.193 0.000 2.141 255 L HA -0.076 4.263 4.340 -0.001 0.000 0.209 255 L C 2.442 179.206 176.870 -0.177 0.000 1.094 255 L CA 0.847 55.557 54.840 -0.216 0.000 0.763 255 L CB -0.383 41.497 42.059 -0.298 0.000 0.908 255 L HN 0.065 nan 8.230 nan 0.000 0.437 256 F N 0.170 120.040 119.950 -0.134 0.000 2.163 256 F HA -0.152 4.376 4.527 0.001 0.000 0.297 256 F C 2.594 178.251 175.800 -0.239 0.000 1.094 256 F CA 0.668 58.579 58.000 -0.149 0.000 1.290 256 F CB -0.101 38.811 39.000 -0.148 0.000 1.017 256 F HN -0.088 nan 8.300 nan 0.000 0.483 257 K N 0.303 120.594 120.400 -0.181 0.000 2.074 257 K HA -0.216 4.104 4.320 -0.001 0.000 0.209 257 K C 1.665 178.201 176.600 -0.106 0.000 1.048 257 K CA 1.665 57.808 56.287 -0.239 0.000 0.926 257 K CB -0.377 31.871 32.500 -0.419 0.000 0.713 257 K HN 0.197 nan 8.250 nan 0.000 0.444 258 N N 0.644 119.286 118.700 -0.097 0.000 2.120 258 N HA -0.124 4.615 4.740 -0.001 0.000 0.188 258 N C 1.661 177.148 175.510 -0.038 0.000 1.024 258 N CA 1.419 54.431 53.050 -0.062 0.000 0.852 258 N CB -0.351 38.087 38.487 -0.082 0.000 1.003 258 N HN 0.200 nan 8.380 nan 0.000 0.424 259 A N 0.595 123.406 122.820 -0.015 0.000 1.930 259 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 259 A C 2.259 179.840 177.584 -0.005 0.000 1.175 259 A CA 0.977 53.017 52.037 0.006 0.000 0.627 259 A CB -0.364 18.690 19.000 0.089 0.000 0.815 259 A HN 0.180 nan 8.150 nan 0.000 0.443 260 M N -1.294 118.298 119.600 -0.013 0.000 2.132 260 M HA -0.104 4.376 4.480 -0.001 0.000 0.263 260 M C 2.400 178.654 176.300 -0.077 0.000 1.065 260 M CA 1.830 57.101 55.300 -0.048 0.000 1.122 260 M CB -0.262 32.292 32.600 -0.077 0.000 1.365 260 M HN 0.529 nan 8.290 nan 0.000 0.411 261 R N 0.701 121.181 120.500 -0.033 0.000 2.081 261 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 261 R C 2.102 178.342 176.300 -0.100 0.000 1.131 261 R CA 1.716 57.786 56.100 -0.050 0.000 0.960 261 R CB -0.315 30.031 30.300 0.077 0.000 0.856 261 R HN 0.322 nan 8.270 nan 0.000 0.436 262 A N 0.180 122.966 122.820 -0.057 0.000 1.902 262 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 262 A C 2.200 179.753 177.584 -0.052 0.000 1.181 262 A CA 2.041 54.045 52.037 -0.054 0.000 0.623 262 A CB -0.969 17.991 19.000 -0.065 0.000 0.818 262 A HN 0.499 nan 8.150 nan 0.000 0.443 263 T N -0.431 114.084 114.554 -0.065 0.000 2.708 263 T HA -0.120 4.230 4.350 -0.001 0.000 0.266 263 T C 1.896 176.548 174.700 -0.079 0.000 1.037 263 T CA 1.699 63.770 62.100 -0.049 0.000 1.146 263 T CB -0.420 68.420 68.868 -0.047 0.000 0.865 263 T HN 0.157 nan 8.240 nan 0.000 0.435 264 V N 1.427 121.229 119.914 -0.187 0.000 2.307 264 V HA -0.117 4.002 4.120 -0.001 0.000 0.245 264 V C 2.478 178.420 176.094 -0.253 0.000 1.045 264 V CA 1.600 63.726 62.300 -0.290 0.000 1.024 264 V CB -0.534 30.929 31.823 -0.600 0.000 0.651 264 V HN 0.533 nan 8.190 nan 0.000 0.449 265 E N -0.462 119.595 120.200 -0.239 0.000 2.107 265 E HA -0.238 4.111 4.350 -0.001 0.000 0.191 265 E C 2.104 178.693 176.600 -0.018 0.000 0.982 265 E CA 1.373 57.703 56.400 -0.117 0.000 0.809 265 E CB -0.177 29.491 29.700 -0.054 0.000 0.756 265 E HN 0.755 nan 8.360 nan 0.000 0.459 266 H N 0.567 119.582 119.070 -0.093 0.000 2.529 266 H HA 0.063 4.619 4.556 -0.000 0.000 0.277 266 H C 0.916 176.206 175.328 -0.063 0.000 0.999 266 H CA 0.965 56.975 56.048 -0.064 0.000 1.256 266 H CB 0.349 30.072 29.762 -0.065 0.000 1.402 266 H HN -0.010 nan 8.280 nan 0.000 0.566 267 Q N 0.030 119.762 119.800 -0.113 0.000 2.165 267 Q HA 0.048 4.387 4.340 -0.001 0.000 0.245 267 Q C 1.058 176.989 176.000 -0.115 0.000 0.841 267 Q CA 0.038 55.750 55.803 -0.152 0.000 1.078 267 Q CB 0.684 29.368 28.738 -0.090 0.000 1.169 267 Q HN 0.738 nan 8.270 nan 0.000 0.475 268 E N -0.212 119.924 120.200 -0.107 0.000 2.268 268 E HA -0.157 4.192 4.350 -0.001 0.000 0.195 268 E C -0.073 176.489 176.600 -0.063 0.000 0.995 268 E CA 0.851 57.206 56.400 -0.076 0.000 0.836 268 E CB -0.060 29.607 29.700 -0.055 0.000 0.763 268 E HN 0.208 nan 8.360 nan 0.000 0.491 269 N N 1.473 120.127 118.700 -0.076 0.000 3.194 269 N HA 0.146 4.885 4.740 -0.001 0.000 0.271 269 N C -1.234 174.238 175.510 -0.064 0.000 1.308 269 N CA -0.229 52.785 53.050 -0.060 0.000 1.042 269 N CB 0.744 39.199 38.487 -0.055 0.000 1.310 269 N HN 0.060 nan 8.380 nan 0.000 0.502 270 Q N 0.192 119.959 119.800 -0.055 0.000 2.435 270 Q HA 0.280 4.619 4.340 -0.001 0.000 0.282 270 Q C -1.869 174.110 176.000 -0.034 0.000 1.020 270 Q CA -1.274 54.500 55.803 -0.048 0.000 0.820 270 Q CB 1.971 30.674 28.738 -0.059 0.000 1.436 270 Q HN 0.213 nan 8.270 nan 0.000 0.395 271 P HA -0.018 nan 4.420 nan 0.000 0.224 271 P C 0.120 177.411 177.300 -0.016 0.000 1.157 271 P CA 0.766 63.855 63.100 -0.018 0.000 0.799 271 P CB 0.595 32.287 31.700 -0.013 0.000 0.809 272 S N -1.547 114.142 115.700 -0.018 0.000 2.688 272 S HA 0.629 5.098 4.470 -0.001 0.000 0.275 272 S C -1.140 173.449 174.600 -0.019 0.000 1.175 272 S CA -0.978 57.214 58.200 -0.014 0.000 0.818 272 S CB 1.093 64.289 63.200 -0.007 0.000 1.157 272 S HN -0.083 nan 8.310 nan 0.000 0.482 273 L N 1.832 123.047 121.223 -0.013 0.000 2.334 273 L HA 0.588 4.927 4.340 -0.001 0.000 0.276 273 L C 0.329 177.195 176.870 -0.008 0.000 1.014 273 L CA -0.871 53.959 54.840 -0.016 0.000 0.815 273 L CB 2.217 44.267 42.059 -0.015 0.000 1.268 273 L HN 0.997 nan 8.230 nan 0.000 0.428 274 T N 0.129 114.675 114.554 -0.013 0.000 2.930 274 T HA 0.242 4.592 4.350 -0.001 0.000 0.306 274 T C -2.189 172.511 174.700 -0.001 0.000 1.045 274 T CA -1.195 60.898 62.100 -0.012 0.000 1.134 274 T CB 0.461 69.310 68.868 -0.032 0.000 0.961 274 T HN 0.331 nan 8.240 nan 0.000 0.545 275 P HA 0.321 nan 4.420 nan 0.000 0.273 275 P C -0.397 176.919 177.300 0.025 0.000 1.250 275 P CA -0.630 62.479 63.100 0.014 0.000 0.793 275 P CB 0.645 32.337 31.700 -0.014 0.000 1.011 276 I N 0.855 121.464 120.570 0.065 0.000 2.315 276 I HA 0.196 4.365 4.170 -0.001 0.000 0.291 276 I C 0.851 176.986 176.117 0.031 0.000 1.006 276 I CA -0.247 61.111 61.300 0.098 0.000 1.265 276 I CB 0.617 38.774 38.000 0.262 0.000 1.387 276 I HN 0.201 nan 8.210 nan 0.000 0.475 277 E N 5.643 125.863 120.200 0.033 0.000 2.191 277 E HA 0.604 4.953 4.350 -0.001 0.000 0.278 277 E C -1.217 175.406 176.600 0.039 0.000 0.972 277 E CA -0.693 55.711 56.400 0.006 0.000 0.804 277 E CB 2.679 32.382 29.700 0.005 0.000 1.110 277 E HN 0.242 nan 8.360 nan 0.000 0.394 278 V N 3.918 123.847 119.914 0.025 0.000 2.709 278 V HA 0.450 4.570 4.120 -0.001 0.000 0.308 278 V C -0.613 175.494 176.094 0.021 0.000 1.062 278 V CA -0.804 61.530 62.300 0.057 0.000 0.901 278 V CB 1.997 33.897 31.823 0.129 0.000 1.003 278 V HN 0.629 nan 8.190 nan 0.000 0.425 279 I N 4.215 124.794 120.570 0.016 0.000 2.465 279 I HA 0.691 4.860 4.170 -0.001 0.000 0.291 279 I C -1.143 174.976 176.117 0.004 0.000 1.014 279 I CA -0.597 60.707 61.300 0.008 0.000 1.093 279 I CB 1.856 39.861 38.000 0.009 0.000 1.267 279 I HN 0.408 nan 8.210 nan 0.000 0.431 280 V N 7.678 127.595 119.914 0.005 0.000 2.417 280 V HA 0.514 4.634 4.120 -0.001 0.000 0.291 280 V C -0.438 175.657 176.094 0.003 0.000 1.024 280 V CA -0.533 61.768 62.300 0.002 0.000 0.861 280 V CB 1.606 33.435 31.823 0.010 0.000 0.985 280 V HN 0.482 nan 8.190 nan 0.000 0.436 281 V N 5.924 125.839 119.914 0.002 0.000 2.577 281 V HA 0.485 4.604 4.120 -0.001 0.000 0.303 281 V C -0.769 175.331 176.094 0.010 0.000 1.042 281 V CA -0.613 61.691 62.300 0.007 0.000 0.872 281 V CB 1.972 33.803 31.823 0.013 0.000 0.998 281 V HN 0.677 nan 8.190 nan 0.000 0.423 282 L N 4.680 125.906 121.223 0.005 0.000 2.298 282 L HA 0.928 5.267 4.340 -0.001 0.000 0.284 282 L C 0.408 177.258 176.870 -0.033 0.000 1.013 282 L CA 0.595 55.435 54.840 0.001 0.000 0.824 282 L CB 1.083 43.156 42.059 0.023 0.000 1.221 282 L HN 0.734 nan 8.230 nan 0.000 0.418 283 G N 3.326 112.108 108.800 -0.029 0.000 2.938 283 G HA2 0.311 4.271 3.960 -0.001 0.000 0.258 283 G HA3 0.311 4.271 3.960 -0.001 0.000 0.258 283 G C 0.213 175.063 174.900 -0.084 0.000 1.356 283 G CA -0.444 44.622 45.100 -0.057 0.000 1.052 283 G HN 0.594 nan 8.290 nan 0.000 0.550 284 K N -0.379 119.971 120.400 -0.083 0.000 2.002 284 K HA -0.064 4.256 4.320 -0.001 0.000 0.209 284 K C 2.100 178.674 176.600 -0.044 0.000 1.048 284 K CA 1.660 57.894 56.287 -0.089 0.000 0.930 284 K CB -0.020 32.435 32.500 -0.074 0.000 0.714 284 K HN 0.522 nan 8.250 nan 0.000 0.438 285 E N 0.011 120.200 120.200 -0.019 0.000 2.415 285 E HA 0.014 4.363 4.350 -0.001 0.000 0.197 285 E C -0.445 176.168 176.600 0.023 0.000 1.007 285 E CA 0.245 56.646 56.400 0.002 0.000 0.890 285 E CB 0.524 30.223 29.700 -0.001 0.000 0.891 285 E HN 0.220 nan 8.360 nan 0.000 0.496 286 D N 0.378 120.795 120.400 0.028 0.000 2.671 286 D HA 0.255 4.895 4.640 -0.001 0.000 0.232 286 D C -1.116 175.219 176.300 0.059 0.000 1.114 286 D CA -0.532 53.506 54.000 0.063 0.000 0.858 286 D CB 2.118 42.979 40.800 0.101 0.000 1.544 286 D HN -0.096 nan 8.370 nan 0.000 0.471 287 L N 1.509 122.772 121.223 0.065 0.000 2.296 287 L HA 0.521 4.861 4.340 -0.001 0.000 0.286 287 L C -0.895 176.004 176.870 0.048 0.000 1.023 287 L CA 0.032 54.895 54.840 0.039 0.000 0.812 287 L CB 1.072 43.136 42.059 0.007 0.000 1.223 287 L HN 0.336 nan 8.230 nan 0.000 0.421 288 T N 6.343 120.913 114.554 0.026 0.000 2.841 288 T HA 0.637 4.987 4.350 -0.001 0.000 0.283 288 T C -0.270 174.388 174.700 -0.070 0.000 1.000 288 T CA -0.311 61.773 62.100 -0.026 0.000 0.977 288 T CB 1.896 70.779 68.868 0.026 0.000 0.979 288 T HN 0.453 nan 8.240 nan 0.000 0.446 289 I N 2.573 123.064 120.570 -0.132 0.000 2.478 289 I HA 0.457 4.626 4.170 -0.001 0.000 0.287 289 I C -0.329 175.713 176.117 -0.125 0.000 1.042 289 I CA -0.830 60.412 61.300 -0.096 0.000 1.067 289 I CB 2.085 40.033 38.000 -0.087 0.000 1.233 289 I HN 0.339 nan 8.210 nan 0.000 0.431 290 K N 7.377 127.730 120.400 -0.078 0.000 2.244 290 K HA 0.697 5.016 4.320 -0.001 0.000 0.260 290 K C -1.398 175.171 176.600 -0.051 0.000 0.951 290 K CA -0.510 55.729 56.287 -0.079 0.000 0.826 290 K CB 1.582 34.060 32.500 -0.037 0.000 1.108 290 K HN 0.577 nan 8.250 nan 0.000 0.433 291 I N 3.112 123.636 120.570 -0.076 0.000 2.382 291 I HA 0.203 4.373 4.170 -0.001 0.000 0.286 291 I C -0.727 175.367 176.117 -0.040 0.000 1.002 291 I CA -0.586 60.703 61.300 -0.018 0.000 1.135 291 I CB 1.995 39.953 38.000 -0.070 0.000 1.288 291 I HN 0.496 nan 8.210 nan 0.000 0.448 292 S N 4.599 120.297 115.700 -0.004 0.000 2.473 292 S HA 0.546 5.016 4.470 -0.001 0.000 0.307 292 S C -0.862 173.727 174.600 -0.019 0.000 1.094 292 S CA -0.805 57.371 58.200 -0.039 0.000 1.070 292 S CB 1.479 64.665 63.200 -0.022 0.000 1.019 292 S HN 0.733 nan 8.310 nan 0.000 0.480 293 D N 0.470 120.834 120.400 -0.061 0.000 2.477 293 D HA 0.455 5.094 4.640 -0.001 0.000 0.234 293 D C -0.552 175.646 176.300 -0.171 0.000 1.048 293 D CA -1.074 52.882 54.000 -0.073 0.000 0.959 293 D CB 0.877 41.646 40.800 -0.051 0.000 1.408 293 D HN 0.274 nan 8.370 nan 0.000 0.496 294 R N 0.332 120.712 120.500 -0.201 0.000 3.335 294 R HA 0.407 4.747 4.340 -0.001 0.000 0.337 294 R C 0.499 176.662 176.300 -0.229 0.000 1.283 294 R CA -0.437 55.450 56.100 -0.354 0.000 1.246 294 R CB 0.954 31.020 30.300 -0.390 0.000 1.464 294 R HN 0.609 nan 8.270 nan 0.000 0.607 295 G N -0.540 108.131 108.800 -0.215 0.000 3.518 295 G HA2 0.296 4.256 3.960 -0.001 0.000 0.273 295 G HA3 0.296 4.256 3.960 -0.001 0.000 0.273 295 G C 0.953 175.566 174.900 -0.479 0.000 1.199 295 G CA 0.329 45.311 45.100 -0.197 0.000 0.899 295 G HN 0.522 nan 8.290 nan 0.000 0.533 296 G N -1.245 107.132 108.800 -0.704 0.000 2.213 296 G HA2 0.191 4.150 3.960 -0.001 0.000 0.236 296 G HA3 0.191 4.150 3.960 -0.001 0.000 0.236 296 G C 1.175 175.883 174.900 -0.320 0.000 0.991 296 G CA 0.604 45.191 45.100 -0.855 0.000 0.629 296 G HN 2.142 nan 8.290 nan 0.000 0.517 297 G N -2.000 106.673 108.800 -0.210 0.000 2.698 297 G HA2 0.230 4.189 3.960 -0.001 0.000 0.233 297 G HA3 0.230 4.189 3.960 -0.001 0.000 0.233 297 G C -0.264 174.602 174.900 -0.057 0.000 1.352 297 G CA 0.274 45.319 45.100 -0.091 0.000 0.879 297 G HN 1.721 nan 8.290 nan 0.000 0.567 298 V N 0.887 120.791 119.914 -0.016 0.000 2.851 298 V HA 0.565 4.684 4.120 -0.001 0.000 0.307 298 V C -2.246 173.859 176.094 0.019 0.000 1.129 298 V CA -0.922 61.380 62.300 0.004 0.000 0.932 298 V CB 2.410 34.236 31.823 0.005 0.000 1.024 298 V HN 0.815 nan 8.190 nan 0.000 0.426 299 P HA 0.138 nan 4.420 nan 0.000 0.268 299 P C 0.688 178.003 177.300 0.024 0.000 1.205 299 P CA -0.223 62.892 63.100 0.025 0.000 0.771 299 P CB 0.714 32.430 31.700 0.026 0.000 0.858 300 L N 3.905 125.143 121.223 0.025 0.000 2.079 300 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 300 L C 2.414 179.291 176.870 0.012 0.000 1.081 300 L CA 1.792 56.647 54.840 0.025 0.000 0.752 300 L CB -0.912 41.158 42.059 0.019 0.000 0.896 300 L HN 0.347 nan 8.230 nan 0.000 0.433 301 R N -0.615 119.890 120.500 0.009 0.000 2.153 301 R HA -0.220 4.120 4.340 -0.001 0.000 0.252 301 R C 2.070 178.365 176.300 -0.009 0.000 1.158 301 R CA 2.335 58.436 56.100 0.002 0.000 0.975 301 R CB -0.323 29.983 30.300 0.009 0.000 0.871 301 R HN 0.532 nan 8.270 nan 0.000 0.450 302 I N -0.161 120.402 120.570 -0.012 0.000 4.070 302 I HA -0.063 4.106 4.170 -0.001 0.000 0.328 302 I C 1.524 177.596 176.117 -0.076 0.000 1.298 302 I CA -0.270 61.000 61.300 -0.049 0.000 1.173 302 I CB 0.265 38.259 38.000 -0.009 0.000 1.051 302 I HN 0.155 nan 8.210 nan 0.000 0.409 303 I N 1.167 121.730 120.570 -0.011 0.000 2.194 303 I HA -0.325 3.844 4.170 -0.001 0.000 0.246 303 I C 1.996 178.164 176.117 0.085 0.000 1.093 303 I CA 1.800 63.124 61.300 0.040 0.000 1.355 303 I CB -0.821 37.229 38.000 0.083 0.000 1.046 303 I HN 0.270 nan 8.210 nan 0.000 0.413 304 D N 0.300 120.725 120.400 0.040 0.000 2.117 304 D HA -0.139 4.500 4.640 -0.001 0.000 0.198 304 D C 2.299 178.617 176.300 0.029 0.000 0.982 304 D CA 0.868 54.907 54.000 0.065 0.000 0.828 304 D CB -0.158 40.644 40.800 0.003 0.000 0.967 304 D HN 0.178 nan 8.370 nan 0.000 0.464 305 R N 0.242 120.666 120.500 -0.128 0.000 2.139 305 R HA -0.063 4.277 4.340 -0.001 0.000 0.243 305 R C 2.386 178.396 176.300 -0.482 0.000 1.145 305 R CA 0.538 56.439 56.100 -0.331 0.000 0.976 305 R CB -0.259 29.699 30.300 -0.570 0.000 0.866 305 R HN 0.225 nan 8.270 nan 0.000 0.449 306 L N -0.958 120.048 121.223 -0.362 0.000 2.127 306 L HA -0.193 4.146 4.340 -0.001 0.000 0.211 306 L C 1.401 178.119 176.870 -0.253 0.000 1.089 306 L CA 1.221 55.874 54.840 -0.311 0.000 0.757 306 L CB -0.332 41.570 42.059 -0.262 0.000 0.899 306 L HN 0.193 nan 8.230 nan 0.000 0.434 307 F N -0.342 119.521 119.950 -0.144 0.000 2.804 307 F HA 0.039 4.568 4.527 0.002 0.000 0.303 307 F C 1.410 177.079 175.800 -0.218 0.000 1.154 307 F CA -0.124 57.785 58.000 -0.153 0.000 1.401 307 F CB -0.087 38.839 39.000 -0.123 0.000 1.106 307 F HN -0.120 nan 8.300 nan 0.000 0.568 308 S N -0.363 115.326 115.700 -0.018 0.000 2.548 308 S HA 0.152 4.622 4.470 -0.001 0.000 0.277 308 S C -0.482 174.104 174.600 -0.024 0.000 1.315 308 S CA -0.473 57.732 58.200 0.009 0.000 1.050 308 S CB 0.106 63.379 63.200 0.121 0.000 0.918 308 S HN 0.090 nan 8.310 nan 0.000 0.497 309 Y N 2.048 122.394 120.300 0.076 0.000 2.620 309 Y HA 0.074 4.623 4.550 -0.002 0.000 0.330 309 Y C 1.892 177.911 175.900 0.197 0.000 1.186 309 Y CA 0.962 59.056 58.100 -0.010 0.000 1.467 309 Y CB 0.162 38.577 38.460 -0.077 0.000 1.262 309 Y HN 0.944 nan 8.280 nan 0.000 0.550 310 T N 0.257 115.068 114.554 0.428 0.000 10.708 310 T HA -0.299 4.050 4.350 -0.001 0.000 0.354 310 T C -0.293 174.549 174.700 0.237 0.000 1.855 310 T CA 0.443 62.749 62.100 0.344 0.000 3.073 310 T CB -1.585 67.456 68.868 0.287 0.000 2.104 310 T HN 0.600 nan 8.240 nan 0.000 0.554 311 Y N 3.698 124.070 120.300 0.120 0.000 2.745 311 Y HA 0.421 4.971 4.550 -0.000 0.000 0.335 311 Y C 0.311 176.246 175.900 0.059 0.000 1.212 311 Y CA 1.267 59.410 58.100 0.071 0.000 1.535 311 Y CB 0.367 38.851 38.460 0.040 0.000 1.220 311 Y HN 0.268 nan 8.280 nan 0.000 0.531 312 S N 3.243 118.746 115.700 -0.329 0.000 2.536 312 S HA 0.229 4.698 4.470 -0.001 0.000 0.271 312 S C 0.382 174.797 174.600 -0.307 0.000 1.134 312 S CA -0.192 57.903 58.200 -0.175 0.000 0.897 312 S CB 1.056 64.233 63.200 -0.039 0.000 1.094 312 S HN 0.781 nan 8.310 nan 0.000 0.473 313 T N 1.189 115.653 114.554 -0.149 0.000 3.148 313 T HA 0.468 4.818 4.350 -0.001 0.000 0.253 313 T C 0.665 175.334 174.700 -0.051 0.000 1.134 313 T CA 0.353 62.393 62.100 -0.099 0.000 1.051 313 T CB -0.139 68.725 68.868 -0.007 0.000 0.959 313 T HN 0.829 nan 8.240 nan 0.000 0.525 314 A N 2.789 125.581 122.820 -0.046 0.000 2.303 314 A HA 0.723 5.043 4.320 -0.001 0.000 0.317 314 A C -2.186 175.361 177.584 -0.061 0.000 1.149 314 A CA -1.944 50.078 52.037 -0.026 0.000 0.822 314 A CB 0.416 19.408 19.000 -0.014 0.000 1.131 314 A HN 0.289 nan 8.150 nan 0.000 0.493 315 P HA 0.169 nan 4.420 nan 0.000 0.272 315 P C 0.521 177.751 177.300 -0.115 0.000 1.240 315 P CA -0.118 62.941 63.100 -0.068 0.000 0.791 315 P CB 0.089 31.765 31.700 -0.041 0.000 0.978 326 P HA 0.307 nan 4.420 nan 0.000 0.272 326 P C 0.715 177.703 177.300 -0.521 0.000 1.230 326 P CA -0.387 62.018 63.100 -1.159 0.000 0.788 326 P CB 0.701 32.010 31.700 -0.651 0.000 0.949 327 L N -0.323 120.631 121.223 -0.448 0.000 2.240 327 L HA 0.081 4.420 4.340 -0.001 0.000 0.211 327 L C 1.366 178.255 176.870 0.032 0.000 1.106 327 L CA 1.089 55.855 54.840 -0.124 0.000 0.793 327 L CB -0.563 41.478 42.059 -0.031 0.000 0.927 327 L HN 0.442 nan 8.230 nan 0.000 0.446 328 A N -1.397 121.445 122.820 0.036 0.000 2.485 328 A HA 0.711 5.031 4.320 -0.001 0.000 0.292 328 A C 0.457 178.060 177.584 0.031 0.000 1.147 328 A CA 0.282 52.394 52.037 0.126 0.000 0.750 328 A CB 1.767 20.807 19.000 0.067 0.000 1.331 328 A HN 0.186 nan 8.150 nan 0.000 0.419 329 G N -1.637 107.187 108.800 0.040 0.000 3.675 329 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.206 329 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.206 329 G C 0.586 175.387 174.900 -0.165 0.000 1.086 329 G CA 0.576 45.549 45.100 -0.212 0.000 0.894 329 G HN 0.663 nan 8.290 nan 0.000 0.412 330 F N 1.865 121.824 119.950 0.015 0.000 2.325 330 F HA 0.390 4.917 4.527 -0.000 0.000 0.299 330 F C 2.245 178.150 175.800 0.176 0.000 1.090 330 F CA 0.946 58.974 58.000 0.047 0.000 1.392 330 F CB -0.582 38.419 39.000 0.001 0.000 1.053 330 F HN 0.893 nan 8.300 nan 0.000 0.521 331 G N -0.710 108.329 108.800 0.399 0.000 2.221 331 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.265 331 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.265 331 G C 0.402 175.562 174.900 0.433 0.000 1.041 331 G CA 0.540 45.838 45.100 0.329 0.000 0.807 331 G HN 0.419 nan 8.290 nan 0.000 0.502 332 Y N -0.471 119.933 120.300 0.173 0.000 2.444 332 Y HA 0.309 4.859 4.550 0.000 0.000 0.252 332 Y C 2.671 178.620 175.900 0.081 0.000 1.091 332 Y CA 0.627 58.817 58.100 0.151 0.000 1.276 332 Y CB -0.206 38.345 38.460 0.153 0.000 1.170 332 Y HN 0.228 nan 8.280 nan 0.000 0.517 333 G N 0.773 109.674 108.800 0.167 0.000 2.553 333 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.218 333 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.218 333 G C 1.698 176.620 174.900 0.036 0.000 1.195 333 G CA 1.441 46.597 45.100 0.095 0.000 0.779 333 G HN 0.328 nan 8.290 nan 0.000 0.577 334 L N 1.363 122.525 121.223 -0.101 0.000 1.994 334 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 334 L C 0.420 177.264 176.870 -0.044 0.000 1.071 334 L CA 1.427 56.124 54.840 -0.237 0.000 0.745 334 L CB -1.166 40.429 42.059 -0.774 0.000 0.892 334 L HN 0.237 nan 8.230 nan 0.000 0.431 335 P HA -0.171 nan 4.420 nan 0.000 0.217 335 P C 1.818 179.120 177.300 0.004 0.000 1.150 335 P CA 1.494 64.520 63.100 -0.123 0.000 0.832 335 P CB -0.012 31.175 31.700 -0.855 0.000 0.787 336 I N 0.246 120.838 120.570 0.036 0.000 2.202 336 I HA -0.132 4.037 4.170 -0.001 0.000 0.242 336 I C 2.392 178.581 176.117 0.119 0.000 1.091 336 I CA 1.388 62.724 61.300 0.060 0.000 1.368 336 I CB -1.753 36.316 38.000 0.115 0.000 1.058 336 I HN -0.030 nan 8.210 nan 0.000 0.410 337 S N 0.521 116.359 115.700 0.229 0.000 2.383 337 S HA -0.232 4.238 4.470 -0.001 0.000 0.229 337 S C 2.087 176.835 174.600 0.246 0.000 1.030 337 S CA 1.428 59.806 58.200 0.295 0.000 1.002 337 S CB -0.406 62.930 63.200 0.226 0.000 0.829 337 S HN 0.419 nan 8.310 nan 0.000 0.467 338 R N 0.945 121.573 120.500 0.213 0.000 2.148 338 R HA 0.067 4.406 4.340 -0.001 0.000 0.223 338 R C 2.030 178.410 176.300 0.133 0.000 1.088 338 R CA 0.730 56.950 56.100 0.200 0.000 0.985 338 R CB -0.276 30.160 30.300 0.226 0.000 0.880 338 R HN 0.362 nan 8.270 nan 0.000 0.451 339 L N -0.280 120.981 121.223 0.064 0.000 2.017 339 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 339 L C 2.124 178.970 176.870 -0.041 0.000 1.073 339 L CA 1.499 56.317 54.840 -0.036 0.000 0.745 339 L CB -0.666 41.289 42.059 -0.174 0.000 0.894 339 L HN 0.221 nan 8.230 nan 0.000 0.432 340 Y N -0.059 120.244 120.300 0.005 0.000 2.165 340 Y HA -0.302 4.247 4.550 -0.003 0.000 0.286 340 Y C 2.680 178.720 175.900 0.232 0.000 1.155 340 Y CA 1.158 59.279 58.100 0.034 0.000 1.164 340 Y CB -0.381 38.072 38.460 -0.012 0.000 0.978 340 Y HN 0.174 nan 8.280 nan 0.000 0.513 341 A N 0.203 123.242 122.820 0.365 0.000 1.877 341 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 341 A C 2.066 179.828 177.584 0.296 0.000 1.186 341 A CA 1.803 54.037 52.037 0.329 0.000 0.620 341 A CB -0.460 18.686 19.000 0.244 0.000 0.822 341 A HN 0.385 nan 8.150 nan 0.000 0.443 342 K N -1.771 118.758 120.400 0.216 0.000 2.365 342 K HA -0.072 4.248 4.320 -0.001 0.000 0.199 342 K C 1.766 178.460 176.600 0.158 0.000 1.045 342 K CA 0.942 57.325 56.287 0.161 0.000 0.962 342 K CB -0.231 32.329 32.500 0.101 0.000 0.759 342 K HN 0.608 nan 8.250 nan 0.000 0.469 343 Y N 0.529 120.838 120.300 0.014 0.000 2.165 343 Y HA -0.173 4.380 4.550 0.005 0.000 0.286 343 Y C 0.761 176.522 175.900 -0.233 0.000 1.155 343 Y CA 1.377 59.377 58.100 -0.166 0.000 1.164 343 Y CB -0.143 38.160 38.460 -0.263 0.000 0.978 343 Y HN -0.086 nan 8.280 nan 0.000 0.513 344 F N 1.700 121.659 119.950 0.015 0.000 2.925 344 F HA 0.203 4.726 4.527 -0.007 0.000 0.302 344 F C 0.351 176.181 175.800 0.050 0.000 1.189 344 F CA -0.342 57.616 58.000 -0.070 0.000 1.346 344 F CB 0.041 39.044 39.000 0.004 0.000 0.954 344 F HN -0.038 nan 8.300 nan 0.000 0.506 345 Q N -0.888 119.013 119.800 0.169 0.000 2.489 345 Q HA -0.161 4.178 4.340 -0.001 0.000 0.259 345 Q C 0.574 176.666 176.000 0.153 0.000 0.934 345 Q CA 0.798 56.681 55.803 0.133 0.000 1.131 345 Q CB -2.000 26.802 28.738 0.106 0.000 1.472 345 Q HN 0.655 nan 8.270 nan 0.000 0.560 346 G N -0.569 108.358 108.800 0.211 0.000 2.574 346 G HA2 0.533 4.493 3.960 -0.001 0.000 0.248 346 G HA3 0.533 4.493 3.960 -0.001 0.000 0.248 346 G C -0.449 174.565 174.900 0.191 0.000 1.422 346 G CA 0.375 45.601 45.100 0.210 0.000 1.051 346 G HN 0.137 nan 8.290 nan 0.000 0.560 347 D N -2.381 118.174 120.400 0.257 0.000 2.671 347 D HA 0.467 5.107 4.640 -0.001 0.000 0.273 347 D C -1.736 174.747 176.300 0.304 0.000 1.264 347 D CA -0.452 53.694 54.000 0.243 0.000 0.788 347 D CB 1.900 42.814 40.800 0.190 0.000 1.324 347 D HN 0.314 nan 8.370 nan 0.000 0.424 348 L N 2.039 123.400 121.223 0.229 0.000 2.476 348 L HA 0.543 4.883 4.340 -0.001 0.000 0.269 348 L C -1.553 175.431 176.870 0.189 0.000 0.965 348 L CA -0.489 54.468 54.840 0.196 0.000 0.845 348 L CB 1.341 43.522 42.059 0.202 0.000 1.259 348 L HN 0.251 nan 8.230 nan 0.000 0.403 349 N N 3.867 122.694 118.700 0.211 0.000 2.321 349 N HA 0.622 5.361 4.740 -0.001 0.000 0.290 349 N C -1.797 173.880 175.510 0.278 0.000 1.212 349 N CA -0.513 52.674 53.050 0.229 0.000 0.767 349 N CB 2.926 41.571 38.487 0.264 0.000 1.494 349 N HN 0.354 nan 8.380 nan 0.000 0.479 350 L N 2.063 123.483 121.223 0.329 0.000 2.386 350 L HA 0.543 4.882 4.340 -0.001 0.000 0.271 350 L C -1.485 175.567 176.870 0.304 0.000 0.993 350 L CA -0.672 54.314 54.840 0.244 0.000 0.819 350 L CB 0.998 43.210 42.059 0.255 0.000 1.294 350 L HN 0.542 nan 8.230 nan 0.000 0.414 351 Y N 1.242 121.585 120.300 0.071 0.000 2.457 351 Y HA 0.835 5.385 4.550 -0.000 0.000 0.343 351 Y C -0.620 175.308 175.900 0.046 0.000 0.994 351 Y CA -0.975 57.158 58.100 0.055 0.000 1.031 351 Y CB 1.871 40.360 38.460 0.048 0.000 1.246 351 Y HN 0.508 nan 8.280 nan 0.000 0.449 352 S N 2.447 118.243 115.700 0.159 0.000 2.548 352 S HA 0.709 5.178 4.470 -0.001 0.000 0.286 352 S C -1.824 172.838 174.600 0.102 0.000 1.098 352 S CA -0.643 57.596 58.200 0.065 0.000 0.930 352 S CB 1.076 64.296 63.200 0.034 0.000 1.070 352 S HN 0.593 nan 8.310 nan 0.000 0.480 353 L N 3.533 124.817 121.223 0.101 0.000 2.321 353 L HA 0.446 4.785 4.340 -0.001 0.000 0.272 353 L C 0.576 177.505 176.870 0.099 0.000 1.050 353 L CA -0.004 54.906 54.840 0.116 0.000 0.893 353 L CB 0.500 42.652 42.059 0.156 0.000 1.272 353 L HN 0.701 nan 8.230 nan 0.000 0.435 354 S N 2.088 117.825 115.700 0.061 0.000 2.596 354 S HA 0.338 4.807 4.470 -0.001 0.000 0.298 354 S C 1.359 175.991 174.600 0.054 0.000 1.255 354 S CA 1.022 59.246 58.200 0.039 0.000 1.083 354 S CB -0.057 63.163 63.200 0.033 0.000 0.837 354 S HN 1.104 nan 8.310 nan 0.000 0.499 355 G N 3.698 112.518 108.800 0.033 0.000 2.195 355 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.224 355 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.224 355 G C 0.209 175.181 174.900 0.121 0.000 0.990 355 G CA 0.536 45.677 45.100 0.068 0.000 0.639 355 G HN 0.863 nan 8.290 nan 0.000 0.514 356 Y N 0.198 120.457 120.300 -0.069 0.000 3.116 356 Y HA 0.509 5.058 4.550 -0.002 0.000 0.220 356 Y C 1.226 177.065 175.900 -0.101 0.000 0.965 356 Y CA 1.829 59.899 58.100 -0.051 0.000 1.476 356 Y CB 0.744 39.196 38.460 -0.013 0.000 1.493 356 Y HN 0.977 nan 8.280 nan 0.000 0.423 357 G N -0.541 108.208 108.800 -0.085 0.000 2.340 357 G HA2 0.449 4.408 3.960 -0.001 0.000 0.299 357 G HA3 0.449 4.408 3.960 -0.001 0.000 0.299 357 G C -1.633 173.225 174.900 -0.070 0.000 1.291 357 G CA -0.279 44.696 45.100 -0.208 0.000 0.841 357 G HN 0.064 nan 8.290 nan 0.000 0.500 358 T N 0.846 115.334 114.554 -0.111 0.000 2.909 358 T HA 0.633 4.983 4.350 -0.001 0.000 0.299 358 T C -1.805 172.776 174.700 -0.198 0.000 1.073 358 T CA -0.590 61.434 62.100 -0.126 0.000 0.999 358 T CB 2.010 70.812 68.868 -0.110 0.000 1.098 358 T HN 0.408 nan 8.240 nan 0.000 0.477 359 D N 1.772 121.940 120.400 -0.387 0.000 2.308 359 D HA 0.603 5.242 4.640 -0.001 0.000 0.242 359 D C -0.597 175.436 176.300 -0.446 0.000 1.059 359 D CA -0.303 53.388 54.000 -0.514 0.000 0.830 359 D CB 1.864 42.067 40.800 -0.994 0.000 1.161 359 D HN 0.662 nan 8.370 nan 0.000 0.494 360 A N 2.705 125.381 122.820 -0.239 0.000 2.305 360 A HA 0.705 5.024 4.320 -0.001 0.000 0.322 360 A C -0.469 177.038 177.584 -0.127 0.000 1.187 360 A CA -0.692 51.263 52.037 -0.136 0.000 0.825 360 A CB 0.761 19.695 19.000 -0.110 0.000 1.164 360 A HN 0.634 nan 8.150 nan 0.000 0.498 361 I N 2.805 123.329 120.570 -0.077 0.000 2.478 361 I HA 0.534 4.703 4.170 -0.001 0.000 0.287 361 I C -1.333 174.624 176.117 -0.267 0.000 1.042 361 I CA -0.905 60.283 61.300 -0.187 0.000 1.067 361 I CB 1.173 39.078 38.000 -0.157 0.000 1.233 361 I HN 0.595 nan 8.210 nan 0.000 0.431 362 I N 7.690 128.090 120.570 -0.284 0.000 2.392 362 I HA 0.319 4.488 4.170 -0.001 0.000 0.295 362 I C -1.206 174.720 176.117 -0.319 0.000 0.985 362 I CA -0.461 60.722 61.300 -0.196 0.000 1.221 362 I CB 1.187 39.130 38.000 -0.095 0.000 1.366 362 I HN 0.433 nan 8.210 nan 0.000 0.467 363 Y N 6.126 126.451 120.300 0.042 0.000 2.341 363 Y HA 0.658 5.215 4.550 0.012 0.000 0.338 363 Y C -0.371 175.551 175.900 0.035 0.000 0.965 363 Y CA -0.750 57.370 58.100 0.032 0.000 1.108 363 Y CB 1.399 39.884 38.460 0.041 0.000 1.180 363 Y HN 0.256 nan 8.280 nan 0.000 0.458 364 L N 3.567 124.885 121.223 0.159 0.000 2.354 364 L HA 0.545 4.884 4.340 -0.001 0.000 0.269 364 L C -0.493 176.447 176.870 0.118 0.000 1.005 364 L CA -1.510 53.389 54.840 0.098 0.000 0.819 364 L CB 1.662 43.648 42.059 -0.121 0.000 1.311 364 L HN 0.434 nan 8.230 nan 0.000 0.423 365 K N 1.109 121.596 120.400 0.145 0.000 2.350 365 K HA 0.214 4.533 4.320 -0.001 0.000 0.279 365 K C 0.561 177.218 176.600 0.095 0.000 1.027 365 K CA -0.003 56.351 56.287 0.112 0.000 0.969 365 K CB 1.574 34.145 32.500 0.118 0.000 0.954 365 K HN 0.779 nan 8.250 nan 0.000 0.474 366 A N 4.006 126.869 122.820 0.071 0.000 2.132 366 A HA 0.116 4.435 4.320 -0.001 0.000 0.213 366 A C 0.684 178.311 177.584 0.071 0.000 1.154 366 A CA 0.470 52.549 52.037 0.070 0.000 0.753 366 A CB 0.151 19.183 19.000 0.052 0.000 0.826 366 A HN 0.547 nan 8.150 nan 0.000 0.469 367 L N 0.660 121.917 121.223 0.056 0.000 2.296 367 L HA 0.219 4.558 4.340 -0.001 0.000 0.286 367 L C 1.593 178.478 176.870 0.025 0.000 1.023 367 L CA -0.102 54.764 54.840 0.043 0.000 0.812 367 L CB 1.844 43.924 42.059 0.035 0.000 1.223 367 L HN 0.397 nan 8.230 nan 0.000 0.421 368 S N 0.012 115.715 115.700 0.005 0.000 2.423 368 S HA -0.164 4.306 4.470 -0.001 0.000 0.231 368 S C 1.795 176.372 174.600 -0.037 0.000 1.014 368 S CA 1.088 59.264 58.200 -0.040 0.000 0.965 368 S CB -0.209 62.958 63.200 -0.056 0.000 0.785 368 S HN 0.788 nan 8.310 nan 0.000 0.495 369 S N 1.803 117.498 115.700 -0.008 0.000 2.447 369 S HA -0.002 4.467 4.470 -0.001 0.000 0.233 369 S C 1.503 176.111 174.600 0.014 0.000 1.006 369 S CA 0.770 58.971 58.200 0.002 0.000 0.957 369 S CB -0.509 62.697 63.200 0.010 0.000 0.773 369 S HN 0.728 nan 8.310 nan 0.000 0.507 370 E N 1.322 121.534 120.200 0.020 0.000 2.474 370 E HA 0.153 4.503 4.350 -0.001 0.000 0.194 370 E C -0.239 176.395 176.600 0.057 0.000 1.041 370 E CA -0.039 56.383 56.400 0.037 0.000 0.874 370 E CB 0.228 29.951 29.700 0.037 0.000 0.914 370 E HN 0.370 nan 8.360 nan 0.000 0.498 371 S N 1.841 117.563 115.700 0.037 0.000 3.483 371 S HA 0.260 4.729 4.470 -0.001 0.000 0.274 371 S C 0.016 174.700 174.600 0.140 0.000 1.289 371 S CA 0.009 58.248 58.200 0.066 0.000 0.938 371 S CB -0.215 62.916 63.200 -0.115 0.000 1.453 371 S HN 0.127 nan 8.310 nan 0.000 0.494 372 I N 1.808 122.489 120.570 0.186 0.000 2.441 372 I HA 0.251 4.420 4.170 -0.001 0.000 0.295 372 I C 0.473 176.642 176.117 0.086 0.000 0.994 372 I CA -0.805 60.583 61.300 0.148 0.000 1.144 372 I CB 1.510 39.555 38.000 0.076 0.000 1.314 372 I HN 0.343 nan 8.210 nan 0.000 0.445 373 E N 4.874 125.060 120.200 -0.025 0.000 2.502 373 E HA -0.048 4.302 4.350 -0.001 0.000 0.261 373 E C -0.291 176.228 176.600 -0.136 0.000 0.974 373 E CA 0.328 56.522 56.400 -0.343 0.000 0.936 373 E CB 0.639 30.233 29.700 -0.177 0.000 0.926 373 E HN 0.307 nan 8.360 nan 0.000 0.459 374 K N 4.784 125.107 120.400 -0.129 0.000 2.292 374 K HA 0.267 4.586 4.320 -0.001 0.000 0.270 374 K C -1.128 175.499 176.600 0.046 0.000 1.062 374 K CA -0.284 56.002 56.287 -0.002 0.000 0.916 374 K CB 0.246 32.757 32.500 0.018 0.000 1.166 374 K HN 0.401 nan 8.250 nan 0.000 0.458 375 L N 5.976 127.224 121.223 0.042 0.000 2.346 375 L HA 0.546 4.885 4.340 -0.001 0.000 0.276 375 L C -1.992 174.896 176.870 0.029 0.000 1.006 375 L CA -2.288 52.579 54.840 0.046 0.000 0.817 375 L CB 1.768 43.864 42.059 0.061 0.000 1.272 375 L HN 0.627 nan 8.230 nan 0.000 0.421 376 P HA 0.311 nan 4.420 nan 0.000 0.279 376 P C -1.068 176.271 177.300 0.065 0.000 1.239 376 P CA -0.325 62.781 63.100 0.010 0.000 0.789 376 P CB 1.775 33.446 31.700 -0.048 0.000 0.933 377 V N 3.170 123.143 119.914 0.099 0.000 2.656 377 V HA 0.277 4.396 4.120 -0.001 0.000 0.307 377 V C -0.430 175.791 176.094 0.210 0.000 1.051 377 V CA -0.664 61.721 62.300 0.141 0.000 0.893 377 V CB 1.767 33.652 31.823 0.102 0.000 0.999 377 V HN 0.445 nan 8.190 nan 0.000 0.426 378 F N 6.862 126.883 119.950 0.120 0.000 2.423 378 F HA 0.538 5.064 4.527 -0.001 0.000 0.356 378 F C 0.235 176.116 175.800 0.135 0.000 1.170 378 F CA -0.470 57.626 58.000 0.161 0.000 1.163 378 F CB -0.197 38.897 39.000 0.156 0.000 1.318 378 F HN 0.779 nan 8.300 nan 0.000 0.569 379 N N 3.012 121.534 118.700 -0.296 0.000 2.831 379 N HA 0.286 5.025 4.740 -0.001 0.000 0.276 379 N C 0.286 175.640 175.510 -0.259 0.000 1.416 379 N CA -0.972 51.932 53.050 -0.244 0.000 0.799 379 N CB 0.821 39.271 38.487 -0.061 0.000 1.554 379 N HN 0.246 nan 8.380 nan 0.000 0.541 380 K N -0.454 119.859 120.400 -0.145 0.000 2.147 380 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 380 K C 1.577 178.217 176.600 0.067 0.000 1.049 380 K CA 1.539 57.795 56.287 -0.051 0.000 0.936 380 K CB -0.174 32.300 32.500 -0.043 0.000 0.722 380 K HN 0.564 nan 8.250 nan 0.000 0.446 381 S N 0.257 115.986 115.700 0.048 0.000 2.368 381 S HA -0.139 4.331 4.470 -0.001 0.000 0.225 381 S C 2.004 176.692 174.600 0.147 0.000 1.030 381 S CA 1.218 59.470 58.200 0.086 0.000 0.999 381 S CB -0.172 63.071 63.200 0.070 0.000 0.844 381 S HN 0.372 nan 8.310 nan 0.000 0.459 382 A N 0.985 123.902 122.820 0.162 0.000 1.865 382 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 382 A C 1.996 179.813 177.584 0.389 0.000 1.191 382 A CA 1.694 53.907 52.037 0.295 0.000 0.623 382 A CB -1.363 17.828 19.000 0.320 0.000 0.826 382 A HN 0.658 nan 8.150 nan 0.000 0.444 383 F N 0.892 120.926 119.950 0.141 0.000 2.063 383 F HA -0.244 4.281 4.527 -0.002 0.000 0.298 383 F C 2.306 178.245 175.800 0.231 0.000 1.109 383 F CA 2.372 60.506 58.000 0.225 0.000 1.212 383 F CB -0.127 38.865 39.000 -0.012 0.000 0.973 383 F HN 0.080 nan 8.300 nan 0.000 0.480 384 K N -0.748 119.760 120.400 0.179 0.000 2.113 384 K HA -0.310 4.010 4.320 -0.001 0.000 0.208 384 K C 2.067 178.639 176.600 -0.045 0.000 1.047 384 K CA 2.081 58.392 56.287 0.041 0.000 0.928 384 K CB -0.922 31.615 32.500 0.062 0.000 0.716 384 K HN 0.517 nan 8.250 nan 0.000 0.446 385 H N -0.849 118.143 119.070 -0.129 0.000 2.421 385 H HA -0.146 4.408 4.556 -0.002 0.000 0.298 385 H C 1.656 176.745 175.328 -0.397 0.000 1.087 385 H CA 1.677 57.515 56.048 -0.350 0.000 1.330 385 H CB 0.078 29.473 29.762 -0.611 0.000 1.388 385 H HN 0.201 nan 8.280 nan 0.000 0.526 386 Y N -0.092 120.211 120.300 0.006 0.000 2.314 386 Y HA -0.012 4.538 4.550 0.000 0.000 0.293 386 Y C 2.107 177.921 175.900 -0.144 0.000 1.129 386 Y CA 0.982 59.059 58.100 -0.039 0.000 1.201 386 Y CB -0.548 37.889 38.460 -0.038 0.000 0.999 386 Y HN 0.399 nan 8.280 nan 0.000 0.541 394 D N 1.038 121.464 120.400 0.044 0.000 2.363 394 D HA 0.020 4.660 4.640 -0.001 0.000 0.220 394 D C -0.180 176.021 176.300 -0.165 0.000 0.994 394 D CA 0.375 54.341 54.000 -0.056 0.000 0.890 394 D CB -0.016 40.747 40.800 -0.062 0.000 0.906 394 D HN 0.264 nan 8.370 nan 0.000 0.530 395 W N 0.216 121.508 121.300 -0.012 0.000 2.785 395 W HA 0.379 5.038 4.660 -0.002 0.000 0.333 395 W C -0.364 176.150 176.519 -0.008 0.000 1.062 395 W CA -1.074 56.265 57.345 -0.010 0.000 1.233 395 W CB 1.342 30.796 29.460 -0.010 0.000 1.413 395 W HN -0.242 nan 8.180 nan 0.000 0.489 396 C N 5.889 125.309 119.300 0.200 0.000 2.651 396 C HA 0.233 4.692 4.460 -0.001 0.000 0.410 396 C C 1.503 176.569 174.990 0.127 0.000 1.372 396 C CA -0.927 58.163 59.018 0.120 0.000 1.707 396 C CB -2.291 25.497 27.740 0.080 0.000 2.501 396 C HN 0.692 nan 8.230 nan 0.000 0.598 397 I N 0.000 120.623 120.570 0.089 0.000 2.984 397 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 397 I CA 0.000 61.336 61.300 0.060 0.000 1.566 397 I CB 0.000 38.025 38.000 0.042 0.000 1.214 397 I HN 0.000 nan 8.210 nan 0.000 0.494