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 1jqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SYTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRFYV SFACSFAFAE RELMEGNAKI IRLIARDEAL HLTGTQHMLN DATA SEQUENCE LLRSGADDPE MAEIAEECKQ ECYDLFVQAA QQEKDWADYL FRDGSMIGLN DATA SEQUENCE KDILCQYVEY ITNIRMQAVG LDLPFQTRSN PIPWINTWLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.433 177.584 -0.252 0.000 1.274 1 A CA 0.000 51.943 52.037 -0.156 0.000 0.836 1 A CB 0.000 18.895 19.000 -0.175 0.000 0.831 2 Y N 1.021 121.027 120.300 -0.489 0.000 2.301 2 Y HA 0.638 5.191 4.550 0.004 0.000 0.325 2 Y C 0.329 176.067 175.900 -0.271 0.000 1.203 2 Y CA 0.915 58.663 58.100 -0.588 0.000 1.255 2 Y CB 1.078 39.041 38.460 -0.828 0.000 1.232 2 Y HN 0.211 nan 8.280 nan 0.000 0.501 3 T N 3.085 116.982 114.554 -1.095 0.000 2.912 3 T HA 0.225 4.577 4.350 0.004 0.000 0.299 3 T C 0.587 174.783 174.700 -0.841 0.000 1.052 3 T CA -0.016 61.664 62.100 -0.700 0.000 0.996 3 T CB 0.987 69.644 68.868 -0.352 0.000 1.070 3 T HN 0.809 nan 8.240 nan 0.000 0.465 4 T N 1.310 115.656 114.554 -0.346 0.000 3.085 4 T HA 0.217 4.570 4.350 0.004 0.000 0.263 4 T C 0.202 174.916 174.700 0.023 0.000 1.127 4 T CA 0.321 62.363 62.100 -0.097 0.000 1.103 4 T CB -0.271 68.638 68.868 0.069 0.000 0.921 4 T HN 0.437 nan 8.240 nan 0.000 0.510 5 F N 2.993 122.843 119.950 -0.167 0.000 3.228 5 F HA 0.398 4.928 4.527 0.005 0.000 0.390 5 F C -0.163 175.562 175.800 -0.125 0.000 1.235 5 F CA -1.394 56.535 58.000 -0.118 0.000 1.236 5 F CB 0.971 39.925 39.000 -0.075 0.000 1.855 5 F HN 0.151 nan 8.300 nan 0.000 0.647 6 S N 3.159 118.584 115.700 -0.457 0.000 2.546 6 S HA 0.039 4.511 4.470 0.004 0.000 0.290 6 S C 0.962 175.387 174.600 -0.292 0.000 1.290 6 S CA -0.095 57.910 58.200 -0.325 0.000 1.069 6 S CB 1.133 64.151 63.200 -0.303 0.000 0.846 6 S HN 0.837 nan 8.310 nan 0.000 0.495 7 Q N 1.789 121.524 119.800 -0.108 0.000 2.432 7 Q HA 0.053 4.395 4.340 0.004 0.000 0.205 7 Q C -0.155 175.823 176.000 -0.037 0.000 0.945 7 Q CA 0.371 56.164 55.803 -0.018 0.000 0.924 7 Q CB -0.425 28.325 28.738 0.020 0.000 1.016 7 Q HN 0.650 nan 8.270 nan 0.000 0.503 8 T N 2.349 116.858 114.554 -0.076 0.000 2.794 8 T HA 0.127 4.479 4.350 0.004 0.000 0.296 8 T C -0.435 174.224 174.700 -0.069 0.000 0.949 8 T CA -0.467 61.598 62.100 -0.058 0.000 1.101 8 T CB 1.281 70.116 68.868 -0.055 0.000 0.905 8 T HN 0.161 nan 8.240 nan 0.000 0.516 9 K N 4.791 125.167 120.400 -0.040 0.000 2.336 9 K HA 0.056 4.378 4.320 0.004 0.000 0.290 9 K C 0.255 176.830 176.600 -0.042 0.000 1.067 9 K CA -0.468 55.797 56.287 -0.038 0.000 0.962 9 K CB 0.021 32.512 32.500 -0.015 0.000 1.008 9 K HN 0.678 nan 8.250 nan 0.000 0.467 10 N N 2.403 121.068 118.700 -0.059 0.000 2.362 10 N HA 0.091 4.834 4.740 0.004 0.000 0.299 10 N C -1.240 174.243 175.510 -0.046 0.000 1.170 10 N CA -0.785 52.236 53.050 -0.048 0.000 0.825 10 N CB 1.575 40.029 38.487 -0.055 0.000 1.299 10 N HN 0.354 nan 8.380 nan 0.000 0.502 11 D N 0.500 120.879 120.400 -0.034 0.000 2.393 11 D HA 0.096 4.738 4.640 0.004 0.000 0.232 11 D C 0.588 176.864 176.300 -0.041 0.000 1.192 11 D CA 0.014 53.993 54.000 -0.035 0.000 0.882 11 D CB 0.654 41.439 40.800 -0.026 0.000 1.038 11 D HN 0.455 nan 8.370 nan 0.000 0.499 12 Q N 2.563 122.331 119.800 -0.053 0.000 2.291 12 Q HA -0.064 4.278 4.340 0.004 0.000 0.206 12 Q C 1.745 177.710 176.000 -0.057 0.000 0.976 12 Q CA 0.758 56.526 55.803 -0.058 0.000 0.875 12 Q CB 0.297 28.991 28.738 -0.074 0.000 0.927 12 Q HN 0.626 nan 8.270 nan 0.000 0.450 13 L N 0.252 121.439 121.223 -0.061 0.000 2.362 13 L HA -0.126 4.216 4.340 0.004 0.000 0.219 13 L C 1.538 178.362 176.870 -0.077 0.000 1.134 13 L CA 1.011 55.803 54.840 -0.080 0.000 0.807 13 L CB -0.102 41.914 42.059 -0.072 0.000 0.927 13 L HN 0.111 nan 8.230 nan 0.000 0.447 14 K N -0.896 119.477 120.400 -0.044 0.000 2.358 14 K HA 0.143 4.466 4.320 0.004 0.000 0.200 14 K C 0.175 176.777 176.600 0.003 0.000 1.030 14 K CA -0.182 56.092 56.287 -0.022 0.000 1.097 14 K CB 0.603 33.096 32.500 -0.012 0.000 0.862 14 K HN 0.130 nan 8.250 nan 0.000 0.534 15 E N 2.101 122.302 120.200 0.001 0.000 2.349 15 E HA 0.189 4.541 4.350 0.004 0.000 0.262 15 E C -2.323 174.315 176.600 0.063 0.000 1.088 15 E CA -2.055 54.364 56.400 0.033 0.000 0.899 15 E CB 0.617 30.328 29.700 0.017 0.000 1.044 15 E HN -0.016 nan 8.360 nan 0.000 0.420 16 P HA 0.136 nan 4.420 nan 0.000 0.276 16 P C 0.671 178.041 177.300 0.116 0.000 1.261 16 P CA -0.187 63.009 63.100 0.161 0.000 0.800 16 P CB 0.819 32.644 31.700 0.208 0.000 1.066 17 M N -0.578 119.101 119.600 0.131 0.000 2.108 17 M HA -0.079 4.403 4.480 0.004 0.000 0.261 17 M C 0.235 176.257 176.300 -0.464 0.000 1.066 17 M CA 2.161 57.370 55.300 -0.152 0.000 1.107 17 M CB -0.299 32.182 32.600 -0.198 0.000 1.356 17 M HN 0.259 nan 8.290 nan 0.000 0.406 18 F N -2.183 117.810 119.950 0.070 0.000 2.577 18 F HA 0.346 4.874 4.527 0.003 0.000 0.318 18 F C 0.000 175.824 175.800 0.040 0.000 1.065 18 F CA -1.042 56.896 58.000 -0.104 0.000 0.929 18 F CB 1.085 39.931 39.000 -0.257 0.000 1.237 18 F HN 0.029 nan 8.300 nan 0.000 0.468 19 F N -0.900 119.253 119.950 0.338 0.000 2.794 19 F HA -0.193 4.336 4.527 0.003 0.000 0.335 19 F C 1.113 177.098 175.800 0.309 0.000 0.653 19 F CA 0.447 58.624 58.000 0.294 0.000 1.266 19 F CB -1.818 37.236 39.000 0.091 0.000 1.666 19 F HN 0.609 nan 8.300 nan 0.000 0.314 20 G N -0.586 108.402 108.800 0.314 0.000 2.582 20 G HA2 0.378 4.341 3.960 0.004 0.000 0.232 20 G HA3 0.378 4.341 3.960 0.004 0.000 0.232 20 G C -0.295 174.722 174.900 0.194 0.000 1.458 20 G CA -0.179 45.061 45.100 0.233 0.000 1.062 20 G HN 0.290 nan 8.290 nan 0.000 0.566 21 Q N 0.468 120.328 119.800 0.099 0.000 2.313 21 Q HA 0.226 4.568 4.340 0.004 0.000 0.266 21 Q C -2.229 173.771 176.000 -0.001 0.000 0.989 21 Q CA -1.351 54.471 55.803 0.033 0.000 0.890 21 Q CB 0.809 29.535 28.738 -0.021 0.000 1.200 21 Q HN 0.062 nan 8.270 nan 0.000 0.396 22 P HA -0.091 nan 4.420 nan 0.000 0.267 22 P C -1.029 176.191 177.300 -0.133 0.000 1.200 22 P CA -0.058 63.003 63.100 -0.065 0.000 0.772 22 P CB 0.479 32.042 31.700 -0.229 0.000 0.855 23 V N 3.481 123.336 119.914 -0.099 0.000 2.599 23 V HA -0.056 4.066 4.120 0.004 0.000 0.300 23 V C 1.429 177.374 176.094 -0.248 0.000 1.034 23 V CA 0.556 62.771 62.300 -0.141 0.000 1.115 23 V CB 0.058 31.833 31.823 -0.080 0.000 0.934 23 V HN 0.694 nan 8.190 nan 0.000 0.485 24 N N 4.564 123.033 118.700 -0.385 0.000 2.433 24 N HA 0.033 4.775 4.740 0.004 0.000 0.213 24 N C 0.243 175.561 175.510 -0.320 0.000 1.032 24 N CA 0.124 52.699 53.050 -0.792 0.000 1.047 24 N CB -0.376 37.296 38.487 -1.359 0.000 1.293 24 N HN 0.363 nan 8.380 nan 0.000 0.524 25 V N 1.058 120.882 119.914 -0.150 0.000 2.555 25 V HA 0.530 4.652 4.120 0.004 0.000 0.286 25 V C 0.175 176.246 176.094 -0.038 0.000 1.044 25 V CA -0.830 61.512 62.300 0.070 0.000 1.026 25 V CB 0.432 32.293 31.823 0.064 0.000 0.981 25 V HN 0.603 nan 8.190 nan 0.000 0.480 26 A N 7.330 130.142 122.820 -0.014 0.000 2.316 26 A HA 0.685 5.007 4.320 0.004 0.000 0.311 26 A C 0.300 177.703 177.584 -0.301 0.000 1.339 26 A CA -0.592 51.351 52.037 -0.157 0.000 0.960 26 A CB 0.039 19.062 19.000 0.038 0.000 1.152 26 A HN 0.945 nan 8.150 nan 0.000 0.547 27 R N 1.321 121.479 120.500 -0.570 0.000 2.795 27 R HA 0.674 5.016 4.340 0.004 0.000 0.275 27 R C -1.592 174.240 176.300 -0.781 0.000 0.981 27 R CA -0.742 55.082 56.100 -0.461 0.000 0.917 27 R CB 0.953 31.146 30.300 -0.178 0.000 1.202 27 R HN 0.446 nan 8.270 nan 0.000 0.469 28 Y N 0.253 120.571 120.300 0.030 0.000 2.738 28 Y HA 0.130 4.683 4.550 0.005 0.000 0.249 28 Y C 0.477 176.391 175.900 0.023 0.000 1.153 28 Y CA -0.598 57.522 58.100 0.033 0.000 1.165 28 Y CB 0.732 39.215 38.460 0.037 0.000 1.235 28 Y HN 0.767 nan 8.280 nan 0.000 0.559 29 D N 0.154 120.604 120.400 0.084 0.000 2.348 29 D HA -0.027 4.615 4.640 0.004 0.000 0.211 29 D C 0.302 176.621 176.300 0.033 0.000 0.998 29 D CA 0.420 54.456 54.000 0.059 0.000 0.873 29 D CB 0.379 41.200 40.800 0.036 0.000 0.925 29 D HN 0.569 nan 8.370 nan 0.000 0.524 30 Q N -1.269 118.543 119.800 0.019 0.000 2.522 30 Q HA 0.595 4.937 4.340 0.004 0.000 0.285 30 Q C -1.713 174.288 176.000 0.002 0.000 0.982 30 Q CA -1.022 54.783 55.803 0.003 0.000 0.805 30 Q CB 1.461 30.190 28.738 -0.016 0.000 1.457 30 Q HN -0.203 nan 8.270 nan 0.000 0.394 31 Q N 0.176 119.975 119.800 -0.001 0.000 2.377 31 Q HA 0.305 4.648 4.340 0.004 0.000 0.279 31 Q C -0.523 175.445 176.000 -0.053 0.000 1.049 31 Q CA -0.720 55.089 55.803 0.009 0.000 0.825 31 Q CB 2.386 31.164 28.738 0.066 0.000 1.401 31 Q HN 0.718 nan 8.270 nan 0.000 0.404 32 K N 0.671 121.006 120.400 -0.108 0.000 2.062 32 K HA 0.016 4.338 4.320 0.004 0.000 0.205 32 K C -0.520 175.798 176.600 -0.470 0.000 1.051 32 K CA 1.291 57.377 56.287 -0.335 0.000 0.941 32 K CB 0.338 32.568 32.500 -0.450 0.000 0.719 32 K HN 0.560 nan 8.250 nan 0.000 0.440 33 Y N 1.454 121.814 120.300 0.100 0.000 2.426 33 Y HA 0.107 4.659 4.550 0.004 0.000 0.325 33 Y C -0.072 175.815 175.900 -0.021 0.000 0.989 33 Y CA -1.640 56.487 58.100 0.045 0.000 1.284 33 Y CB 1.419 39.945 38.460 0.110 0.000 1.104 33 Y HN 0.171 nan 8.280 nan 0.000 0.481 34 D N 0.590 121.027 120.400 0.062 0.000 2.309 34 D HA -0.193 4.449 4.640 0.004 0.000 0.212 34 D C 1.792 178.015 176.300 -0.128 0.000 0.968 34 D CA 0.857 54.853 54.000 -0.007 0.000 0.882 34 D CB 0.078 40.867 40.800 -0.018 0.000 0.918 34 D HN 0.503 nan 8.370 nan 0.000 0.503 35 I N -0.262 120.131 120.570 -0.295 0.000 2.264 35 I HA -0.208 3.964 4.170 0.004 0.000 0.248 35 I C 1.525 177.275 176.117 -0.612 0.000 1.111 35 I CA 1.094 62.065 61.300 -0.548 0.000 1.382 35 I CB -0.377 37.118 38.000 -0.843 0.000 1.060 35 I HN -0.141 nan 8.210 nan 0.000 0.418 36 F N 0.603 120.466 119.950 -0.145 0.000 2.259 36 F HA -0.078 4.451 4.527 0.003 0.000 0.298 36 F C 2.486 178.229 175.800 -0.095 0.000 1.088 36 F CA 1.313 59.201 58.000 -0.186 0.000 1.358 36 F CB -1.083 37.928 39.000 0.018 0.000 1.040 36 F HN 0.149 nan 8.300 nan 0.000 0.505 37 E N 1.140 121.408 120.200 0.113 0.000 2.110 37 E HA -0.177 4.176 4.350 0.004 0.000 0.193 37 E C 1.876 178.471 176.600 -0.008 0.000 0.988 37 E CA 1.565 58.029 56.400 0.107 0.000 0.804 37 E CB -0.240 29.528 29.700 0.113 0.000 0.745 37 E HN 0.283 nan 8.360 nan 0.000 0.458 38 K N -0.104 120.233 120.400 -0.106 0.000 2.097 38 K HA -0.067 4.256 4.320 0.004 0.000 0.206 38 K C 2.265 178.739 176.600 -0.211 0.000 1.049 38 K CA 1.312 57.508 56.287 -0.152 0.000 0.933 38 K CB -0.188 32.198 32.500 -0.189 0.000 0.717 38 K HN 0.188 nan 8.250 nan 0.000 0.442 39 L N 0.760 121.773 121.223 -0.350 0.000 2.056 39 L HA -0.169 4.174 4.340 0.004 0.000 0.207 39 L C 2.317 179.048 176.870 -0.232 0.000 1.078 39 L CA 1.071 55.573 54.840 -0.563 0.000 0.749 39 L CB -0.376 40.889 42.059 -1.324 0.000 0.901 39 L HN 0.149 nan 8.230 nan 0.000 0.433 40 I N -0.203 120.399 120.570 0.054 0.000 2.163 40 I HA -0.303 3.869 4.170 0.004 0.000 0.243 40 I C 2.452 178.653 176.117 0.140 0.000 1.085 40 I CA 1.472 62.969 61.300 0.329 0.000 1.347 40 I CB -0.314 37.856 38.000 0.284 0.000 1.044 40 I HN 0.273 nan 8.210 nan 0.000 0.408 41 E N 0.807 121.021 120.200 0.023 0.000 2.077 41 E HA -0.242 4.110 4.350 0.004 0.000 0.193 41 E C 2.191 178.736 176.600 -0.093 0.000 0.989 41 E CA 1.217 57.599 56.400 -0.031 0.000 0.800 41 E CB -0.058 29.611 29.700 -0.051 0.000 0.746 41 E HN 0.442 nan 8.360 nan 0.000 0.452 42 K N 0.454 120.753 120.400 -0.168 0.000 2.057 42 K HA -0.193 4.129 4.320 0.004 0.000 0.206 42 K C 2.291 178.589 176.600 -0.503 0.000 1.050 42 K CA 1.159 57.204 56.287 -0.404 0.000 0.935 42 K CB -0.067 32.196 32.500 -0.395 0.000 0.715 42 K HN -0.060 nan 8.250 nan 0.000 0.439 43 Q N 1.390 121.161 119.800 -0.049 0.000 2.084 43 Q HA -0.079 4.264 4.340 0.004 0.000 0.202 43 Q C 1.836 177.990 176.000 0.255 0.000 0.978 43 Q CA 1.425 57.374 55.803 0.244 0.000 0.844 43 Q CB -0.203 28.887 28.738 0.586 0.000 0.898 43 Q HN 0.277 nan 8.270 nan 0.000 0.426 44 L N 0.124 121.458 121.223 0.185 0.000 2.083 44 L HA -0.158 4.185 4.340 0.004 0.000 0.209 44 L C 2.430 179.408 176.870 0.180 0.000 1.083 44 L CA 1.413 56.368 54.840 0.192 0.000 0.752 44 L CB -0.727 41.382 42.059 0.082 0.000 0.899 44 L HN 0.349 nan 8.230 nan 0.000 0.433 45 S N -0.589 115.136 115.700 0.041 0.000 2.447 45 S HA -0.099 4.373 4.470 0.004 0.000 0.233 45 S C 1.581 176.361 174.600 0.300 0.000 1.006 45 S CA 0.640 58.883 58.200 0.071 0.000 0.957 45 S CB -0.390 62.763 63.200 -0.079 0.000 0.773 45 S HN 0.278 nan 8.310 nan 0.000 0.507 46 F N 1.096 121.204 119.950 0.264 0.000 2.797 46 F HA 0.440 4.970 4.527 0.004 0.000 0.302 46 F C 0.620 176.682 175.800 0.436 0.000 1.130 46 F CA -2.479 55.701 58.000 0.301 0.000 1.387 46 F CB -1.348 37.826 39.000 0.290 0.000 1.107 46 F HN 0.173 nan 8.300 nan 0.000 0.577 47 F N 3.566 123.776 119.950 0.432 0.000 2.579 47 F HA -0.023 4.506 4.527 0.004 0.000 0.397 47 F C 0.291 176.321 175.800 0.384 0.000 1.027 47 F CA -0.249 57.950 58.000 0.332 0.000 1.217 47 F CB 0.208 39.339 39.000 0.218 0.000 0.986 47 F HN 0.119 nan 8.300 nan 0.000 0.551 48 W N 5.928 127.021 121.300 -0.344 0.000 3.107 48 W HA 0.562 5.225 4.660 0.004 0.000 0.331 48 W C -1.823 174.460 176.519 -0.392 0.000 1.204 48 W CA -1.365 55.855 57.345 -0.209 0.000 1.184 48 W CB 1.079 30.488 29.460 -0.084 0.000 1.421 48 W HN 0.486 nan 8.180 nan 0.000 0.544 49 R N 3.032 123.527 120.500 -0.008 0.000 2.288 49 R HA 0.429 4.771 4.340 0.004 0.000 0.326 49 R C -2.000 174.302 176.300 0.002 0.000 0.959 49 R CA -1.837 54.173 56.100 -0.150 0.000 0.834 49 R CB 1.431 31.722 30.300 -0.016 0.000 1.157 49 R HN 0.060 nan 8.270 nan 0.000 0.470 50 P HA -0.152 nan 4.420 nan 0.000 0.216 50 P C 0.127 177.275 177.300 -0.254 0.000 1.153 50 P CA 1.173 64.287 63.100 0.023 0.000 0.858 50 P CB 0.354 31.984 31.700 -0.117 0.000 0.789 51 E N -0.306 119.645 120.200 -0.415 0.000 2.265 51 E HA -0.180 4.173 4.350 0.004 0.000 0.196 51 E C 1.729 178.141 176.600 -0.313 0.000 0.996 51 E CA 0.971 56.972 56.400 -0.664 0.000 0.832 51 E CB -0.690 28.825 29.700 -0.307 0.000 0.756 51 E HN 0.461 nan 8.360 nan 0.000 0.491 52 E N -0.103 120.036 120.200 -0.101 0.000 2.358 52 E HA -0.019 4.334 4.350 0.004 0.000 0.195 52 E C -0.152 176.493 176.600 0.075 0.000 1.010 52 E CA 0.063 56.473 56.400 0.017 0.000 0.856 52 E CB 0.376 30.110 29.700 0.057 0.000 0.795 52 E HN 0.013 nan 8.360 nan 0.000 0.504 53 V N 2.704 122.681 119.914 0.105 0.000 2.508 53 V HA -0.039 4.083 4.120 0.004 0.000 0.281 53 V C 0.149 176.388 176.094 0.243 0.000 1.041 53 V CA -0.282 62.118 62.300 0.167 0.000 1.016 53 V CB 0.895 32.828 31.823 0.184 0.000 0.984 53 V HN 0.079 nan 8.190 nan 0.000 0.478 54 D N 4.490 124.979 120.400 0.148 0.000 2.346 54 D HA 0.106 4.748 4.640 0.004 0.000 0.260 54 D C 0.581 176.933 176.300 0.087 0.000 1.252 54 D CA -0.041 54.031 54.000 0.120 0.000 0.895 54 D CB 1.238 42.083 40.800 0.076 0.000 1.097 54 D HN 0.410 nan 8.370 nan 0.000 0.489 55 V N 1.557 121.499 119.914 0.047 0.000 3.085 55 V HA 0.125 4.247 4.120 0.004 0.000 0.345 55 V C 1.582 177.641 176.094 -0.057 0.000 1.397 55 V CA 0.360 62.635 62.300 -0.042 0.000 1.165 55 V CB -0.394 31.322 31.823 -0.177 0.000 1.153 55 V HN 0.445 nan 8.190 nan 0.000 0.495 56 S N 0.598 116.288 115.700 -0.017 0.000 2.399 56 S HA -0.160 4.312 4.470 0.004 0.000 0.231 56 S C 1.946 176.534 174.600 -0.020 0.000 1.022 56 S CA 1.444 59.635 58.200 -0.017 0.000 0.983 56 S CB -0.534 62.670 63.200 0.006 0.000 0.803 56 S HN 0.636 nan 8.310 nan 0.000 0.480 57 R N 0.710 121.201 120.500 -0.015 0.000 2.276 57 R HA 0.072 4.414 4.340 0.004 0.000 0.196 57 R C 0.703 176.982 176.300 -0.035 0.000 0.961 57 R CA 0.694 56.784 56.100 -0.017 0.000 1.024 57 R CB -0.153 30.144 30.300 -0.004 0.000 0.940 57 R HN 0.349 nan 8.270 nan 0.000 0.480 58 D N 0.038 120.404 120.400 -0.056 0.000 2.178 58 D HA -0.138 4.504 4.640 0.004 0.000 0.202 58 D C 1.786 178.033 176.300 -0.088 0.000 0.974 58 D CA 0.800 54.743 54.000 -0.096 0.000 0.841 58 D CB 0.024 40.747 40.800 -0.129 0.000 0.953 58 D HN 0.143 nan 8.370 nan 0.000 0.478 59 R N 0.479 120.940 120.500 -0.064 0.000 2.066 59 R HA -0.105 4.238 4.340 0.004 0.000 0.232 59 R C 1.879 178.179 176.300 0.001 0.000 1.131 59 R CA 0.883 56.966 56.100 -0.029 0.000 0.955 59 R CB -0.129 30.152 30.300 -0.031 0.000 0.851 59 R HN 0.078 nan 8.270 nan 0.000 0.432 60 I N 1.989 122.550 120.570 -0.016 0.000 2.127 60 I HA -0.268 3.904 4.170 0.004 0.000 0.241 60 I C 1.678 177.779 176.117 -0.028 0.000 1.075 60 I CA 1.581 62.871 61.300 -0.017 0.000 1.334 60 I CB -1.274 36.716 38.000 -0.017 0.000 1.040 60 I HN 0.215 nan 8.210 nan 0.000 0.405 61 D N -0.107 120.271 120.400 -0.038 0.000 2.104 61 D HA -0.253 4.389 4.640 0.004 0.000 0.194 61 D C 2.119 178.370 176.300 -0.082 0.000 0.994 61 D CA 1.316 55.282 54.000 -0.057 0.000 0.830 61 D CB -0.618 40.139 40.800 -0.071 0.000 0.959 61 D HN 0.357 nan 8.370 nan 0.000 0.452 62 Y N 1.744 121.905 120.300 -0.231 0.000 2.145 62 Y HA -0.238 4.315 4.550 0.004 0.000 0.286 62 Y C 2.426 178.225 175.900 -0.168 0.000 1.145 62 Y CA 2.159 60.089 58.100 -0.284 0.000 1.148 62 Y CB -0.330 37.926 38.460 -0.340 0.000 0.981 62 Y HN 0.072 nan 8.280 nan 0.000 0.507 63 Q N -0.545 119.196 119.800 -0.097 0.000 2.291 63 Q HA -0.073 4.269 4.340 0.004 0.000 0.205 63 Q C 1.997 177.902 176.000 -0.159 0.000 0.970 63 Q CA 1.239 56.956 55.803 -0.143 0.000 0.876 63 Q CB -0.447 28.271 28.738 -0.033 0.000 0.935 63 Q HN 0.420 nan 8.270 nan 0.000 0.455 64 A N 1.064 123.805 122.820 -0.131 0.000 2.119 64 A HA 0.174 4.497 4.320 0.004 0.000 0.216 64 A C 0.956 178.467 177.584 -0.122 0.000 1.152 64 A CA -0.074 51.903 52.037 -0.101 0.000 0.708 64 A CB -0.225 18.736 19.000 -0.065 0.000 0.805 64 A HN 0.337 nan 8.150 nan 0.000 0.460 65 L N 0.786 121.895 121.223 -0.189 0.000 2.461 65 L HA 0.188 4.531 4.340 0.004 0.000 0.272 65 L C -2.186 174.579 176.870 -0.175 0.000 1.197 65 L CA -1.806 52.928 54.840 -0.175 0.000 0.836 65 L CB 0.132 42.048 42.059 -0.238 0.000 1.105 65 L HN 0.049 nan 8.230 nan 0.000 0.477 66 P HA -0.020 nan 4.420 nan 0.000 0.270 66 P C 0.318 177.546 177.300 -0.120 0.000 1.223 66 P CA -0.205 62.849 63.100 -0.078 0.000 0.785 66 P CB 0.640 32.331 31.700 -0.016 0.000 0.923 67 E N 1.874 122.058 120.200 -0.027 0.000 2.086 67 E HA -0.288 4.065 4.350 0.004 0.000 0.200 67 E C 1.655 178.272 176.600 0.029 0.000 1.012 67 E CA 2.291 58.682 56.400 -0.016 0.000 0.812 67 E CB -0.862 28.851 29.700 0.021 0.000 0.743 67 E HN 0.697 nan 8.360 nan 0.000 0.453 68 H N -1.202 117.878 119.070 0.017 0.000 2.423 68 H HA 0.118 4.677 4.556 0.004 0.000 0.297 68 H C 1.798 177.219 175.328 0.156 0.000 1.075 68 H CA 1.324 57.410 56.048 0.064 0.000 1.342 68 H CB -0.188 29.593 29.762 0.033 0.000 1.395 68 H HN 0.253 nan 8.280 nan 0.000 0.530 69 E N 0.999 120.909 120.200 -0.482 0.000 2.152 69 E HA -0.085 4.267 4.350 0.004 0.000 0.192 69 E C 1.911 178.583 176.600 0.120 0.000 0.983 69 E CA 0.561 56.896 56.400 -0.109 0.000 0.818 69 E CB 0.074 29.698 29.700 -0.127 0.000 0.758 69 E HN 0.546 nan 8.360 nan 0.000 0.467 70 K N 0.204 120.575 120.400 -0.049 0.000 2.057 70 K HA -0.168 4.154 4.320 0.004 0.000 0.207 70 K C 2.278 178.981 176.600 0.173 0.000 1.049 70 K CA 1.063 57.308 56.287 -0.070 0.000 0.931 70 K CB -0.255 32.069 32.500 -0.293 0.000 0.714 70 K HN 0.257 nan 8.250 nan 0.000 0.440 71 H N 1.125 120.224 119.070 0.048 0.000 2.321 71 H HA -0.092 4.467 4.556 0.004 0.000 0.300 71 H C 2.024 177.374 175.328 0.036 0.000 1.087 71 H CA 1.611 57.674 56.048 0.024 0.000 1.319 71 H CB 0.039 29.767 29.762 -0.056 0.000 1.379 71 H HN 0.115 nan 8.280 nan 0.000 0.501 72 I N -0.047 120.563 120.570 0.067 0.000 2.179 72 I HA -0.280 3.892 4.170 0.004 0.000 0.242 72 I C 2.539 178.729 176.117 0.121 0.000 1.088 72 I CA 1.268 62.606 61.300 0.065 0.000 1.357 72 I CB -0.510 37.667 38.000 0.296 0.000 1.051 72 I HN 0.150 nan 8.210 nan 0.000 0.409 73 F N 0.974 120.970 119.950 0.077 0.000 2.102 73 F HA -0.255 4.274 4.527 0.004 0.000 0.298 73 F C 2.319 178.062 175.800 -0.097 0.000 1.105 73 F CA 1.608 59.512 58.000 -0.160 0.000 1.239 73 F CB -0.127 38.568 39.000 -0.508 0.000 0.991 73 F HN -0.060 nan 8.300 nan 0.000 0.474 74 I N -0.387 120.221 120.570 0.063 0.000 2.353 74 I HA -0.202 3.971 4.170 0.004 0.000 0.248 74 I C 2.307 178.361 176.117 -0.105 0.000 1.119 74 I CA 1.332 62.616 61.300 -0.027 0.000 1.417 74 I CB -1.012 37.063 38.000 0.127 0.000 1.078 74 I HN 0.122 nan 8.210 nan 0.000 0.421 75 S N 1.046 116.684 115.700 -0.103 0.000 2.368 75 S HA -0.203 4.270 4.470 0.004 0.000 0.225 75 S C 1.731 176.431 174.600 0.166 0.000 1.030 75 S CA 1.700 59.942 58.200 0.070 0.000 0.999 75 S CB -0.396 62.744 63.200 -0.101 0.000 0.844 75 S HN 0.513 nan 8.310 nan 0.000 0.459 76 N N 1.378 120.093 118.700 0.025 0.000 2.084 76 N HA -0.068 4.674 4.740 0.004 0.000 0.190 76 N C 1.658 177.038 175.510 -0.217 0.000 1.030 76 N CA 0.911 53.925 53.050 -0.060 0.000 0.849 76 N CB -0.460 37.962 38.487 -0.108 0.000 1.012 76 N HN 0.268 nan 8.380 nan 0.000 0.423 77 L N 0.906 121.901 121.223 -0.380 0.000 2.083 77 L HA -0.031 4.311 4.340 0.004 0.000 0.209 77 L C 1.798 178.456 176.870 -0.354 0.000 1.083 77 L CA 1.722 56.295 54.840 -0.444 0.000 0.752 77 L CB -0.493 41.246 42.059 -0.532 0.000 0.899 77 L HN 0.096 nan 8.230 nan 0.000 0.433 78 K N -1.752 118.524 120.400 -0.207 0.000 2.097 78 K HA -0.218 4.104 4.320 0.004 0.000 0.206 78 K C 2.108 178.634 176.600 -0.124 0.000 1.049 78 K CA 1.708 57.919 56.287 -0.127 0.000 0.933 78 K CB -0.421 32.066 32.500 -0.022 0.000 0.717 78 K HN 0.350 nan 8.250 nan 0.000 0.442 79 Y N 2.306 122.419 120.300 -0.311 0.000 2.200 79 Y HA -0.216 4.337 4.550 0.004 0.000 0.290 79 Y C 2.076 177.728 175.900 -0.414 0.000 1.137 79 Y CA 1.501 59.347 58.100 -0.424 0.000 1.163 79 Y CB -0.156 37.900 38.460 -0.672 0.000 0.988 79 Y HN 0.076 nan 8.280 nan 0.000 0.518 80 Q N -0.944 118.592 119.800 -0.439 0.000 2.096 80 Q HA -0.200 4.142 4.340 0.004 0.000 0.204 80 Q C 2.097 177.843 176.000 -0.422 0.000 0.982 80 Q CA 2.360 57.895 55.803 -0.445 0.000 0.850 80 Q CB -0.379 28.108 28.738 -0.419 0.000 0.901 80 Q HN 0.417 nan 8.270 nan 0.000 0.422 81 T N 1.398 115.628 114.554 -0.540 0.000 2.746 81 T HA -0.134 4.218 4.350 0.004 0.000 0.267 81 T C 1.739 176.419 174.700 -0.034 0.000 1.039 81 T CA 1.027 63.010 62.100 -0.195 0.000 1.142 81 T CB -0.241 68.586 68.868 -0.068 0.000 0.866 81 T HN 0.157 nan 8.240 nan 0.000 0.444 82 L N 1.148 122.285 121.223 -0.144 0.000 1.994 82 L HA 0.015 4.358 4.340 0.004 0.000 0.208 82 L C 2.185 178.961 176.870 -0.156 0.000 1.071 82 L CA 1.677 56.438 54.840 -0.131 0.000 0.745 82 L CB -0.810 41.147 42.059 -0.170 0.000 0.892 82 L HN 0.227 nan 8.230 nan 0.000 0.431 83 L N -0.528 120.495 121.223 -0.334 0.000 2.042 83 L HA -0.233 4.110 4.340 0.004 0.000 0.210 83 L C 2.246 179.176 176.870 0.099 0.000 1.076 83 L CA 1.616 56.302 54.840 -0.257 0.000 0.749 83 L CB -0.839 40.788 42.059 -0.721 0.000 0.893 83 L HN 0.388 nan 8.230 nan 0.000 0.432 84 D N -0.842 119.721 120.400 0.272 0.000 2.234 84 D HA -0.084 4.558 4.640 0.004 0.000 0.205 84 D C 2.328 178.706 176.300 0.129 0.000 0.962 84 D CA 0.809 55.001 54.000 0.321 0.000 0.855 84 D CB 0.310 41.418 40.800 0.513 0.000 0.951 84 D HN 0.186 nan 8.370 nan 0.000 0.500 85 S N 0.640 116.391 115.700 0.085 0.000 2.356 85 S HA -0.079 4.394 4.470 0.004 0.000 0.223 85 S C 2.182 176.756 174.600 -0.043 0.000 1.032 85 S CA 0.527 58.732 58.200 0.008 0.000 1.005 85 S CB 0.006 63.206 63.200 0.001 0.000 0.867 85 S HN 0.268 nan 8.310 nan 0.000 0.449 86 I N 1.409 121.959 120.570 -0.034 0.000 2.252 86 I HA -0.163 4.009 4.170 0.004 0.000 0.245 86 I C 2.465 178.505 176.117 -0.128 0.000 1.102 86 I CA 0.993 62.251 61.300 -0.070 0.000 1.385 86 I CB -0.286 37.712 38.000 -0.003 0.000 1.064 86 I HN 0.241 nan 8.210 nan 0.000 0.414 87 Q N 0.494 120.267 119.800 -0.046 0.000 2.369 87 Q HA -0.049 4.294 4.340 0.004 0.000 0.206 87 Q C 2.222 178.072 176.000 -0.250 0.000 0.963 87 Q CA 1.260 56.997 55.803 -0.110 0.000 0.894 87 Q CB -0.349 28.439 28.738 0.083 0.000 0.965 87 Q HN 0.594 nan 8.270 nan 0.000 0.475 88 G N 1.770 110.457 108.800 -0.189 0.000 2.394 88 G HA2 -0.251 3.711 3.960 0.004 0.000 0.215 88 G HA3 -0.251 3.711 3.960 0.004 0.000 0.215 88 G C 1.566 176.309 174.900 -0.262 0.000 1.165 88 G CA 0.745 45.707 45.100 -0.231 0.000 0.784 88 G HN 0.421 nan 8.290 nan 0.000 0.535 89 R N -0.494 119.854 120.500 -0.254 0.000 2.175 89 R HA 0.286 4.628 4.340 0.004 0.000 0.202 89 R C 2.248 178.333 176.300 -0.358 0.000 1.018 89 R CA 1.085 57.029 56.100 -0.261 0.000 1.029 89 R CB -0.380 29.797 30.300 -0.204 0.000 0.959 89 R HN 0.132 nan 8.270 nan 0.000 0.480 90 S N 1.915 117.317 115.700 -0.496 0.000 2.368 90 S HA 0.039 4.511 4.470 0.004 0.000 0.224 90 S C -1.013 173.182 174.600 -0.674 0.000 1.029 90 S CA 0.906 58.637 58.200 -0.782 0.000 0.988 90 S CB -0.617 61.656 63.200 -1.546 0.000 0.838 90 S HN 0.262 nan 8.310 nan 0.000 0.462 91 P HA -0.007 nan 4.420 nan 0.000 0.217 91 P C 1.070 178.162 177.300 -0.347 0.000 1.150 91 P CA 0.908 63.684 63.100 -0.540 0.000 0.832 91 P CB -0.031 31.070 31.700 -0.999 0.000 0.787 92 N N -1.077 117.424 118.700 -0.332 0.000 2.171 92 N HA -0.060 4.682 4.740 0.004 0.000 0.184 92 N C 1.615 177.018 175.510 -0.178 0.000 1.021 92 N CA 0.973 53.893 53.050 -0.216 0.000 0.854 92 N CB -0.800 37.572 38.487 -0.191 0.000 0.994 92 N HN -0.001 nan 8.380 nan 0.000 0.426 93 V N 0.702 120.490 119.914 -0.209 0.000 2.788 93 V HA 0.050 4.172 4.120 0.004 0.000 0.251 93 V C 2.035 178.054 176.094 -0.125 0.000 1.068 93 V CA 1.480 63.683 62.300 -0.163 0.000 1.090 93 V CB -0.335 31.386 31.823 -0.170 0.000 0.710 93 V HN 0.258 nan 8.190 nan 0.000 0.467 94 A N -0.811 121.928 122.820 -0.135 0.000 2.014 94 A HA 0.256 4.579 4.320 0.004 0.000 0.210 94 A C 1.990 179.578 177.584 0.006 0.000 1.188 94 A CA 0.565 52.584 52.037 -0.029 0.000 0.731 94 A CB 0.021 19.067 19.000 0.075 0.000 0.858 94 A HN 0.436 nan 8.150 nan 0.000 0.464 95 L N -1.086 120.131 121.223 -0.009 0.000 2.286 95 L HA 0.187 4.529 4.340 0.004 0.000 0.203 95 L C 2.302 179.220 176.870 0.080 0.000 1.068 95 L CA 0.197 55.079 54.840 0.071 0.000 0.811 95 L CB -0.477 41.657 42.059 0.126 0.000 0.989 95 L HN 0.257 nan 8.230 nan 0.000 0.467 96 L N 0.873 122.100 121.223 0.006 0.000 2.043 96 L HA -0.184 4.159 4.340 0.004 0.000 0.212 96 L C -0.306 176.590 176.870 0.043 0.000 1.075 96 L CA 1.831 56.679 54.840 0.013 0.000 0.752 96 L CB -1.109 40.930 42.059 -0.032 0.000 0.891 96 L HN 0.223 nan 8.230 nan 0.000 0.432 97 P HA -0.098 nan 4.420 nan 0.000 0.230 97 P C 1.219 178.671 177.300 0.254 0.000 1.158 97 P CA 1.111 64.195 63.100 -0.025 0.000 0.769 97 P CB 0.162 31.788 31.700 -0.124 0.000 0.807 98 L N -2.240 119.080 121.223 0.161 0.000 2.693 98 L HA 0.236 4.578 4.340 0.004 0.000 0.235 98 L C 0.763 177.685 176.870 0.087 0.000 1.127 98 L CA -0.260 54.632 54.840 0.087 0.000 0.914 98 L CB 0.123 42.061 42.059 -0.202 0.000 1.193 98 L HN -0.120 nan 8.230 nan 0.000 0.502 99 I N 0.149 120.771 120.570 0.086 0.000 2.474 99 I HA 0.024 4.197 4.170 0.004 0.000 0.287 99 I C 0.924 177.017 176.117 -0.040 0.000 1.048 99 I CA 0.253 61.501 61.300 -0.086 0.000 1.383 99 I CB 1.502 39.432 38.000 -0.117 0.000 1.412 99 I HN 0.088 nan 8.210 nan 0.000 0.531 100 S N 5.783 121.424 115.700 -0.099 0.000 2.730 100 S HA 0.379 4.851 4.470 0.004 0.000 0.244 100 S C 0.008 174.574 174.600 -0.057 0.000 1.022 100 S CA -0.524 57.654 58.200 -0.036 0.000 1.014 100 S CB -0.392 62.828 63.200 0.033 0.000 0.963 100 S HN 0.554 nan 8.310 nan 0.000 0.540 101 I N -1.939 118.578 120.570 -0.088 0.000 2.545 101 I HA 0.547 4.720 4.170 0.004 0.000 0.292 101 I C -2.342 173.741 176.117 -0.056 0.000 1.040 101 I CA -2.865 58.400 61.300 -0.058 0.000 1.068 101 I CB 2.245 40.236 38.000 -0.015 0.000 1.251 101 I HN -0.281 nan 8.210 nan 0.000 0.424 102 P HA -0.212 nan 4.420 nan 0.000 0.217 102 P C 1.113 178.427 177.300 0.024 0.000 1.150 102 P CA 1.594 64.650 63.100 -0.073 0.000 0.832 102 P CB 0.067 31.644 31.700 -0.205 0.000 0.787 103 E N 0.367 120.612 120.200 0.075 0.000 2.110 103 E HA -0.170 4.183 4.350 0.004 0.000 0.193 103 E C 2.099 178.847 176.600 0.247 0.000 0.988 103 E CA 0.962 57.506 56.400 0.239 0.000 0.804 103 E CB -1.334 28.543 29.700 0.294 0.000 0.745 103 E HN 0.207 nan 8.360 nan 0.000 0.458 104 L N 1.596 122.845 121.223 0.044 0.000 2.179 104 L HA -0.013 4.330 4.340 0.004 0.000 0.208 104 L C 2.463 179.333 176.870 0.001 0.000 1.096 104 L CA 1.785 56.523 54.840 -0.169 0.000 0.779 104 L CB -0.414 41.323 42.059 -0.536 0.000 0.922 104 L HN 0.153 nan 8.230 nan 0.000 0.443 105 E N -1.056 119.150 120.200 0.011 0.000 2.051 105 E HA -0.223 4.130 4.350 0.004 0.000 0.192 105 E C 1.746 178.412 176.600 0.110 0.000 0.991 105 E CA 1.884 58.309 56.400 0.041 0.000 0.799 105 E CB -0.057 29.663 29.700 0.033 0.000 0.748 105 E HN 0.516 nan 8.360 nan 0.000 0.449 106 T N 0.849 115.521 114.554 0.197 0.000 2.867 106 T HA -0.148 4.204 4.350 0.004 0.000 0.268 106 T C 1.173 176.031 174.700 0.263 0.000 1.057 106 T CA 0.967 63.213 62.100 0.243 0.000 1.136 106 T CB -0.397 68.710 68.868 0.398 0.000 0.874 106 T HN 0.444 nan 8.240 nan 0.000 0.466 107 W N 1.680 123.081 121.300 0.168 0.000 2.355 107 W HA -0.178 4.485 4.660 0.004 0.000 0.309 107 W C 1.718 178.399 176.519 0.271 0.000 1.206 107 W CA 0.619 58.091 57.345 0.212 0.000 1.284 107 W CB -0.418 29.178 29.460 0.227 0.000 1.145 107 W HN 0.020 nan 8.180 nan 0.000 0.502 108 V N 1.665 121.549 119.914 -0.049 0.000 2.332 108 V HA -0.309 3.813 4.120 0.004 0.000 0.248 108 V C 2.198 178.174 176.094 -0.196 0.000 1.055 108 V CA 2.383 64.619 62.300 -0.107 0.000 1.038 108 V CB -0.851 30.976 31.823 0.007 0.000 0.651 108 V HN 0.195 nan 8.190 nan 0.000 0.450 109 E N -0.497 119.646 120.200 -0.095 0.000 2.152 109 E HA -0.146 4.206 4.350 0.004 0.000 0.192 109 E C 2.244 178.811 176.600 -0.055 0.000 0.983 109 E CA 1.563 57.916 56.400 -0.079 0.000 0.818 109 E CB -0.204 29.485 29.700 -0.018 0.000 0.758 109 E HN 0.581 nan 8.360 nan 0.000 0.467 110 T N 0.661 115.178 114.554 -0.060 0.000 2.812 110 T HA -0.142 4.211 4.350 0.004 0.000 0.264 110 T C 1.227 175.891 174.700 -0.061 0.000 1.042 110 T CA 0.950 63.063 62.100 0.021 0.000 1.140 110 T CB -0.271 68.664 68.868 0.111 0.000 0.870 110 T HN 0.362 nan 8.240 nan 0.000 0.445 111 W N 2.820 123.677 121.300 -0.739 0.000 2.333 111 W HA -0.028 4.634 4.660 0.003 0.000 0.316 111 W C 2.520 178.718 176.519 -0.535 0.000 1.215 111 W CA 0.917 57.727 57.345 -0.891 0.000 1.278 111 W CB -1.202 27.474 29.460 -1.306 0.000 1.154 111 W HN 0.245 nan 8.180 nan 0.000 0.486 112 A N 0.171 122.723 122.820 -0.446 0.000 1.908 112 A HA -0.218 4.104 4.320 0.004 0.000 0.218 112 A C 2.116 179.549 177.584 -0.251 0.000 1.181 112 A CA 1.807 53.568 52.037 -0.461 0.000 0.627 112 A CB -1.656 17.101 19.000 -0.405 0.000 0.818 112 A HN 0.471 nan 8.150 nan 0.000 0.445 113 F N 2.172 121.986 119.950 -0.228 0.000 2.126 113 F HA -0.216 4.313 4.527 0.004 0.000 0.299 113 F C 2.671 178.356 175.800 -0.192 0.000 1.096 113 F CA 2.050 59.949 58.000 -0.169 0.000 1.255 113 F CB -0.548 38.394 39.000 -0.096 0.000 0.997 113 F HN 0.313 nan 8.300 nan 0.000 0.479 114 S N -0.263 115.207 115.700 -0.384 0.000 2.419 114 S HA -0.185 4.287 4.470 0.004 0.000 0.233 114 S C 1.770 175.925 174.600 -0.742 0.000 1.016 114 S CA 1.257 59.164 58.200 -0.489 0.000 0.974 114 S CB -0.660 62.557 63.200 0.029 0.000 0.786 114 S HN 0.553 nan 8.310 nan 0.000 0.492 115 E N 1.616 121.492 120.200 -0.539 0.000 2.152 115 E HA -0.074 4.279 4.350 0.004 0.000 0.192 115 E C 2.484 178.843 176.600 -0.401 0.000 0.983 115 E CA 1.579 57.691 56.400 -0.480 0.000 0.818 115 E CB -0.979 28.581 29.700 -0.232 0.000 0.758 115 E HN 0.937 nan 8.360 nan 0.000 0.467 116 T N -0.231 114.059 114.554 -0.441 0.000 2.867 116 T HA -0.073 4.279 4.350 0.004 0.000 0.268 116 T C 1.945 176.373 174.700 -0.453 0.000 1.057 116 T CA 0.508 62.387 62.100 -0.368 0.000 1.136 116 T CB -0.101 68.575 68.868 -0.319 0.000 0.874 116 T HN -0.041 nan 8.240 nan 0.000 0.466 117 I N 1.805 121.962 120.570 -0.688 0.000 2.252 117 I HA -0.097 4.075 4.170 0.004 0.000 0.245 117 I C 2.459 178.266 176.117 -0.517 0.000 1.102 117 I CA 1.390 62.254 61.300 -0.727 0.000 1.385 117 I CB -1.384 35.991 38.000 -1.043 0.000 1.064 117 I HN 0.489 nan 8.210 nan 0.000 0.414 118 H N 0.114 118.899 119.070 -0.474 0.000 2.321 118 H HA -0.111 4.447 4.556 0.004 0.000 0.300 118 H C 2.498 177.437 175.328 -0.648 0.000 1.087 118 H CA 1.351 57.133 56.048 -0.444 0.000 1.319 118 H CB 0.088 29.722 29.762 -0.215 0.000 1.379 118 H HN 0.233 nan 8.280 nan 0.000 0.501 119 S N 0.536 116.118 115.700 -0.197 0.000 2.370 119 S HA -0.136 4.337 4.470 0.004 0.000 0.226 119 S C 2.034 176.585 174.600 -0.083 0.000 1.033 119 S CA 0.978 59.152 58.200 -0.043 0.000 1.011 119 S CB -0.117 63.088 63.200 0.009 0.000 0.852 119 S HN 0.381 nan 8.310 nan 0.000 0.457 120 R N 1.241 121.638 120.500 -0.172 0.000 2.096 120 R HA -0.078 4.264 4.340 0.004 0.000 0.235 120 R C 2.780 179.036 176.300 -0.073 0.000 1.127 120 R CA 1.566 57.591 56.100 -0.125 0.000 0.968 120 R CB -0.525 29.648 30.300 -0.212 0.000 0.861 120 R HN 0.572 nan 8.270 nan 0.000 0.440 121 S N 0.046 115.640 115.700 -0.177 0.000 2.383 121 S HA -0.149 4.323 4.470 0.004 0.000 0.227 121 S C 1.785 176.433 174.600 0.081 0.000 1.026 121 S CA 0.821 59.007 58.200 -0.022 0.000 0.981 121 S CB -0.399 62.821 63.200 0.034 0.000 0.818 121 S HN 0.278 nan 8.310 nan 0.000 0.472 122 Y N 2.386 122.787 120.300 0.168 0.000 2.242 122 Y HA 0.056 4.608 4.550 0.004 0.000 0.291 122 Y C 3.066 179.082 175.900 0.194 0.000 1.137 122 Y CA 0.740 58.933 58.100 0.155 0.000 1.181 122 Y CB -1.572 36.982 38.460 0.157 0.000 0.989 122 Y HN 0.261 nan 8.280 nan 0.000 0.527 123 T N -1.169 113.613 114.554 0.380 0.000 2.746 123 T HA -0.228 4.125 4.350 0.004 0.000 0.267 123 T C 1.682 176.546 174.700 0.273 0.000 1.039 123 T CA 1.889 64.227 62.100 0.395 0.000 1.142 123 T CB -0.414 68.613 68.868 0.266 0.000 0.866 123 T HN 0.459 nan 8.240 nan 0.000 0.444 124 H N 0.774 119.918 119.070 0.122 0.000 2.353 124 H HA 0.063 4.622 4.556 0.004 0.000 0.300 124 H C 1.959 177.334 175.328 0.080 0.000 1.090 124 H CA 1.396 57.495 56.048 0.085 0.000 1.327 124 H CB -0.468 29.335 29.762 0.067 0.000 1.383 124 H HN 0.350 nan 8.280 nan 0.000 0.508 125 I N -0.380 120.225 120.570 0.057 0.000 2.163 125 I HA -0.231 3.941 4.170 0.004 0.000 0.240 125 I C 2.303 178.375 176.117 -0.075 0.000 1.081 125 I CA 1.320 62.598 61.300 -0.036 0.000 1.353 125 I CB -0.255 37.806 38.000 0.102 0.000 1.054 125 I HN 0.236 nan 8.210 nan 0.000 0.407 126 I N 0.995 121.547 120.570 -0.030 0.000 2.163 126 I HA -0.328 3.844 4.170 0.004 0.000 0.243 126 I C 2.714 178.766 176.117 -0.109 0.000 1.085 126 I CA 1.783 63.004 61.300 -0.131 0.000 1.347 126 I CB -0.455 37.399 38.000 -0.243 0.000 1.044 126 I HN 0.300 nan 8.210 nan 0.000 0.408 127 R N 0.772 121.260 120.500 -0.019 0.000 2.193 127 R HA -0.079 4.263 4.340 0.004 0.000 0.229 127 R C 1.503 177.777 176.300 -0.043 0.000 1.110 127 R CA 1.457 57.559 56.100 0.003 0.000 0.988 127 R CB -0.574 29.769 30.300 0.072 0.000 0.871 127 R HN 0.352 nan 8.270 nan 0.000 0.458 128 N N 0.680 119.321 118.700 -0.098 0.000 2.280 128 N HA 0.095 4.838 4.740 0.004 0.000 0.192 128 N C 1.242 176.676 175.510 -0.126 0.000 1.109 128 N CA 0.831 53.810 53.050 -0.118 0.000 0.855 128 N CB 0.686 39.057 38.487 -0.192 0.000 0.974 128 N HN 0.552 nan 8.380 nan 0.000 0.482 129 I N -3.746 116.725 120.570 -0.165 0.000 4.403 129 I HA 0.297 4.470 4.170 0.004 0.000 0.331 129 I C -0.134 175.887 176.117 -0.160 0.000 1.327 129 I CA -0.066 61.109 61.300 -0.209 0.000 1.175 129 I CB 0.609 38.344 38.000 -0.441 0.000 1.165 129 I HN -0.358 nan 8.210 nan 0.000 0.413 130 V N 1.650 121.486 119.914 -0.129 0.000 3.040 130 V HA 0.339 4.461 4.120 0.004 0.000 0.312 130 V C 0.519 176.597 176.094 -0.026 0.000 1.115 130 V CA -0.606 61.659 62.300 -0.058 0.000 0.998 130 V CB 1.906 33.674 31.823 -0.091 0.000 1.042 130 V HN 0.152 nan 8.190 nan 0.000 0.433 131 N N 0.925 119.627 118.700 0.003 0.000 2.300 131 N HA -0.051 4.691 4.740 0.004 0.000 0.179 131 N C -0.185 175.332 175.510 0.011 0.000 1.016 131 N CA 0.880 53.936 53.050 0.009 0.000 0.876 131 N CB 0.379 38.876 38.487 0.017 0.000 0.979 131 N HN 0.704 nan 8.380 nan 0.000 0.432 132 D N 0.048 120.452 120.400 0.008 0.000 2.408 132 D HA 0.245 4.887 4.640 0.004 0.000 0.261 132 D C -2.029 174.272 176.300 0.002 0.000 1.190 132 D CA -2.257 51.754 54.000 0.018 0.000 0.910 132 D CB 1.597 42.412 40.800 0.026 0.000 1.097 132 D HN -0.137 nan 8.370 nan 0.000 0.522 133 P HA -0.106 nan 4.420 nan 0.000 0.219 133 P C 1.271 178.578 177.300 0.012 0.000 1.146 133 P CA 0.742 63.809 63.100 -0.055 0.000 0.808 133 P CB 0.402 32.164 31.700 0.103 0.000 0.779 134 S N -0.871 114.911 115.700 0.137 0.000 2.383 134 S HA -0.119 4.353 4.470 0.004 0.000 0.229 134 S C 1.936 176.598 174.600 0.103 0.000 1.030 134 S CA 1.090 59.398 58.200 0.179 0.000 1.002 134 S CB -1.078 62.196 63.200 0.124 0.000 0.829 134 S HN -0.000 nan 8.310 nan 0.000 0.467 135 V N 1.205 121.143 119.914 0.040 0.000 2.427 135 V HA -0.117 4.005 4.120 0.004 0.000 0.248 135 V C 2.218 178.315 176.094 0.004 0.000 1.051 135 V CA 1.255 63.572 62.300 0.029 0.000 1.048 135 V CB -0.574 31.264 31.823 0.024 0.000 0.666 135 V HN 0.338 nan 8.190 nan 0.000 0.456 136 V N -0.687 119.176 119.914 -0.084 0.000 2.270 136 V HA -0.201 3.922 4.120 0.004 0.000 0.245 136 V C 2.196 178.222 176.094 -0.114 0.000 1.043 136 V CA 2.081 64.279 62.300 -0.169 0.000 1.014 136 V CB -0.749 30.848 31.823 -0.376 0.000 0.645 136 V HN 0.431 nan 8.190 nan 0.000 0.447 137 F N 0.763 120.722 119.950 0.015 0.000 2.134 137 F HA -0.155 4.374 4.527 0.004 0.000 0.299 137 F C 2.347 178.154 175.800 0.011 0.000 1.097 137 F CA 1.509 59.516 58.000 0.011 0.000 1.264 137 F CB -0.885 38.122 39.000 0.013 0.000 1.001 137 F HN 0.210 nan 8.300 nan 0.000 0.479 138 D N -0.193 120.324 120.400 0.195 0.000 2.178 138 D HA -0.180 4.463 4.640 0.004 0.000 0.202 138 D C 1.820 178.170 176.300 0.084 0.000 0.974 138 D CA 1.367 55.437 54.000 0.116 0.000 0.841 138 D CB -0.522 40.330 40.800 0.087 0.000 0.953 138 D HN 0.282 nan 8.370 nan 0.000 0.478 139 D N 0.143 120.588 120.400 0.075 0.000 2.218 139 D HA -0.073 4.569 4.640 0.004 0.000 0.204 139 D C 2.099 178.435 176.300 0.061 0.000 0.976 139 D CA 0.394 54.432 54.000 0.063 0.000 0.853 139 D CB -0.068 40.771 40.800 0.065 0.000 0.939 139 D HN 0.170 nan 8.370 nan 0.000 0.481 140 I N -0.511 120.102 120.570 0.071 0.000 2.226 140 I HA -0.246 3.926 4.170 0.004 0.000 0.245 140 I C 2.218 178.362 176.117 0.044 0.000 1.100 140 I CA 0.590 61.926 61.300 0.060 0.000 1.374 140 I CB -0.127 37.923 38.000 0.083 0.000 1.057 140 I HN -0.002 nan 8.210 nan 0.000 0.413 141 V N 0.562 120.505 119.914 0.048 0.000 2.307 141 V HA -0.240 3.882 4.120 0.004 0.000 0.245 141 V C 2.512 178.619 176.094 0.020 0.000 1.045 141 V CA 2.459 64.777 62.300 0.029 0.000 1.024 141 V CB -1.120 30.721 31.823 0.030 0.000 0.651 141 V HN 0.630 nan 8.190 nan 0.000 0.449 142 T N -2.746 111.823 114.554 0.025 0.000 3.065 142 T HA 0.023 4.375 4.350 0.004 0.000 0.252 142 T C 0.967 175.673 174.700 0.009 0.000 1.099 142 T CA 0.005 62.115 62.100 0.018 0.000 1.063 142 T CB -0.458 68.424 68.868 0.024 0.000 0.948 142 T HN 0.342 nan 8.240 nan 0.000 0.506 143 N N 2.645 121.351 118.700 0.010 0.000 2.416 143 N HA -0.023 4.719 4.740 0.004 0.000 0.271 143 N C 1.022 176.500 175.510 -0.053 0.000 1.245 143 N CA 0.184 53.224 53.050 -0.018 0.000 0.940 143 N CB 0.883 39.368 38.487 -0.003 0.000 1.175 143 N HN 0.586 nan 8.380 nan 0.000 0.483 144 E N 2.877 123.036 120.200 -0.068 0.000 2.097 144 E HA -0.294 4.059 4.350 0.004 0.000 0.196 144 E C 0.917 177.456 176.600 -0.101 0.000 1.000 144 E CA 1.339 57.697 56.400 -0.069 0.000 0.804 144 E CB 0.267 29.934 29.700 -0.055 0.000 0.740 144 E HN 0.585 nan 8.360 nan 0.000 0.454 145 Q N 0.393 120.059 119.800 -0.222 0.000 2.172 145 Q HA -0.003 4.340 4.340 0.004 0.000 0.200 145 Q C 2.009 178.008 176.000 -0.002 0.000 0.964 145 Q CA 0.984 56.653 55.803 -0.223 0.000 0.855 145 Q CB 0.006 28.321 28.738 -0.706 0.000 0.918 145 Q HN 0.399 nan 8.270 nan 0.000 0.444 146 I N -0.037 120.533 120.570 0.000 0.000 2.202 146 I HA -0.283 3.889 4.170 0.004 0.000 0.242 146 I C 2.104 178.221 176.117 0.001 0.000 1.091 146 I CA 1.270 62.596 61.300 0.045 0.000 1.368 146 I CB -0.401 37.631 38.000 0.054 0.000 1.058 146 I HN 0.345 nan 8.210 nan 0.000 0.410 147 Q N 0.531 120.328 119.800 -0.005 0.000 2.170 147 Q HA -0.261 4.082 4.340 0.004 0.000 0.203 147 Q C 2.132 178.127 176.000 -0.008 0.000 0.976 147 Q CA 1.384 57.184 55.803 -0.005 0.000 0.858 147 Q CB -0.146 28.585 28.738 -0.011 0.000 0.907 147 Q HN 0.216 nan 8.270 nan 0.000 0.433 148 K N 1.595 121.988 120.400 -0.011 0.000 2.057 148 K HA -0.156 4.167 4.320 0.004 0.000 0.207 148 K C 1.825 178.423 176.600 -0.003 0.000 1.049 148 K CA 1.413 57.697 56.287 -0.006 0.000 0.931 148 K CB -0.200 32.299 32.500 -0.002 0.000 0.714 148 K HN 0.014 nan 8.250 nan 0.000 0.440 149 R N -0.534 119.957 120.500 -0.015 0.000 2.120 149 R HA -0.012 4.330 4.340 0.004 0.000 0.234 149 R C 1.502 177.784 176.300 -0.032 0.000 1.123 149 R CA 1.408 57.457 56.100 -0.085 0.000 0.975 149 R CB -0.242 29.839 30.300 -0.364 0.000 0.866 149 R HN 0.256 nan 8.270 nan 0.000 0.446 150 A N 0.505 123.344 122.820 0.032 0.000 2.275 150 A HA 0.028 4.350 4.320 0.004 0.000 0.212 150 A C 0.374 177.961 177.584 0.004 0.000 1.201 150 A CA -0.333 51.742 52.037 0.062 0.000 0.843 150 A CB -0.145 18.897 19.000 0.070 0.000 0.873 150 A HN 0.475 nan 8.150 nan 0.000 0.492 151 E N -0.146 120.045 120.200 -0.015 0.000 2.608 151 E HA 0.226 4.579 4.350 0.004 0.000 0.259 151 E C 1.211 177.763 176.600 -0.081 0.000 0.951 151 E CA 0.904 57.278 56.400 -0.044 0.000 0.945 151 E CB -0.064 29.610 29.700 -0.042 0.000 0.916 151 E HN 0.685 nan 8.360 nan 0.000 0.477 152 G N 3.963 112.684 108.800 -0.132 0.000 2.232 152 G HA2 -0.276 3.686 3.960 0.004 0.000 0.226 152 G HA3 -0.276 3.686 3.960 0.004 0.000 0.226 152 G C 0.804 175.583 174.900 -0.202 0.000 0.996 152 G CA 0.231 45.164 45.100 -0.279 0.000 0.626 152 G HN 0.579 nan 8.290 nan 0.000 0.509 153 I N 1.952 122.500 120.570 -0.037 0.000 2.162 153 I HA -0.097 4.076 4.170 0.004 0.000 0.238 153 I C 3.084 179.264 176.117 0.105 0.000 1.076 153 I CA 2.113 63.442 61.300 0.050 0.000 1.353 153 I CB -0.496 37.535 38.000 0.051 0.000 1.063 153 I HN 0.404 nan 8.210 nan 0.000 0.408 154 S N 0.054 115.815 115.700 0.101 0.000 2.382 154 S HA -0.165 4.308 4.470 0.004 0.000 0.228 154 S C 2.103 176.766 174.600 0.105 0.000 1.027 154 S CA 1.568 59.855 58.200 0.144 0.000 0.991 154 S CB -0.649 62.589 63.200 0.064 0.000 0.823 154 S HN 0.312 nan 8.310 nan 0.000 0.469 155 S N 0.856 116.558 115.700 0.003 0.000 2.370 155 S HA -0.038 4.434 4.470 0.004 0.000 0.226 155 S C 1.598 176.199 174.600 0.003 0.000 1.033 155 S CA 1.411 59.587 58.200 -0.040 0.000 1.011 155 S CB -0.596 62.518 63.200 -0.143 0.000 0.852 155 S HN 0.617 nan 8.310 nan 0.000 0.457 156 Y N 0.316 120.596 120.300 -0.034 0.000 2.133 156 Y HA -0.101 4.452 4.550 0.005 0.000 0.287 156 Y C 2.253 178.130 175.900 -0.038 0.000 1.134 156 Y CA 0.683 58.732 58.100 -0.084 0.000 1.133 156 Y CB -1.071 37.265 38.460 -0.207 0.000 0.987 156 Y HN 0.232 nan 8.280 nan 0.000 0.502 157 Y N 0.486 120.873 120.300 0.146 0.000 2.165 157 Y HA -0.253 4.299 4.550 0.004 0.000 0.286 157 Y C 2.231 178.152 175.900 0.035 0.000 1.155 157 Y CA 1.580 59.711 58.100 0.052 0.000 1.164 157 Y CB -0.746 37.718 38.460 0.008 0.000 0.978 157 Y HN 0.156 nan 8.280 nan 0.000 0.513 158 D N -0.214 120.309 120.400 0.204 0.000 2.117 158 D HA -0.147 4.495 4.640 0.004 0.000 0.197 158 D C 1.933 178.293 176.300 0.100 0.000 0.987 158 D CA 1.453 55.520 54.000 0.111 0.000 0.829 158 D CB -0.327 40.515 40.800 0.069 0.000 0.961 158 D HN 0.474 nan 8.370 nan 0.000 0.460 159 E N 0.068 120.332 120.200 0.107 0.000 2.077 159 E HA -0.135 4.218 4.350 0.004 0.000 0.193 159 E C 2.035 178.700 176.600 0.109 0.000 0.989 159 E CA 0.268 56.729 56.400 0.101 0.000 0.800 159 E CB -0.082 29.676 29.700 0.096 0.000 0.746 159 E HN 0.098 nan 8.360 nan 0.000 0.452 160 L N 1.110 122.403 121.223 0.115 0.000 2.012 160 L HA -0.170 4.172 4.340 0.004 0.000 0.210 160 L C 2.005 178.934 176.870 0.099 0.000 1.073 160 L CA 1.612 56.511 54.840 0.100 0.000 0.748 160 L CB -0.256 41.859 42.059 0.093 0.000 0.891 160 L HN 0.121 nan 8.230 nan 0.000 0.431 161 I N -0.497 120.130 120.570 0.096 0.000 2.226 161 I HA -0.281 3.891 4.170 0.004 0.000 0.245 161 I C 2.578 178.736 176.117 0.069 0.000 1.100 161 I CA 1.644 62.983 61.300 0.066 0.000 1.374 161 I CB -0.424 37.599 38.000 0.038 0.000 1.057 161 I HN 0.456 nan 8.210 nan 0.000 0.413 162 E N 1.160 121.410 120.200 0.082 0.000 2.051 162 E HA -0.250 4.102 4.350 0.004 0.000 0.192 162 E C 2.358 179.072 176.600 0.190 0.000 0.991 162 E CA 1.431 57.891 56.400 0.099 0.000 0.799 162 E CB -0.041 29.737 29.700 0.130 0.000 0.748 162 E HN 0.429 nan 8.360 nan 0.000 0.449 163 M N 0.048 119.767 119.600 0.198 0.000 2.159 163 M HA -0.114 4.368 4.480 0.004 0.000 0.263 163 M C 2.337 178.778 176.300 0.235 0.000 1.063 163 M CA 1.535 56.975 55.300 0.232 0.000 1.110 163 M CB -0.171 32.509 32.600 0.133 0.000 1.374 163 M HN 0.072 nan 8.290 nan 0.000 0.411 164 T N 0.109 114.765 114.554 0.169 0.000 2.777 164 T HA -0.090 4.262 4.350 0.004 0.000 0.266 164 T C 2.043 176.841 174.700 0.163 0.000 1.040 164 T CA 1.674 63.873 62.100 0.165 0.000 1.141 164 T CB -0.143 68.785 68.868 0.099 0.000 0.868 164 T HN 0.335 nan 8.240 nan 0.000 0.444 165 S N 0.292 116.062 115.700 0.116 0.000 2.368 165 S HA -0.078 4.394 4.470 0.004 0.000 0.225 165 S C 1.780 176.413 174.600 0.055 0.000 1.030 165 S CA 1.019 59.254 58.200 0.057 0.000 0.999 165 S CB -0.462 62.692 63.200 -0.076 0.000 0.844 165 S HN 0.497 nan 8.310 nan 0.000 0.459 166 Y N -0.107 120.265 120.300 0.120 0.000 2.181 166 Y HA -0.171 4.381 4.550 0.004 0.000 0.288 166 Y C 2.134 178.132 175.900 0.163 0.000 1.146 166 Y CA 1.119 59.282 58.100 0.105 0.000 1.164 166 Y CB -0.585 37.935 38.460 0.101 0.000 0.982 166 Y HN 0.422 nan 8.280 nan 0.000 0.515 167 W N 0.346 121.743 121.300 0.163 0.000 2.355 167 W HA -0.192 4.470 4.660 0.002 0.000 0.309 167 W C 2.287 178.890 176.519 0.139 0.000 1.206 167 W CA 2.305 59.714 57.345 0.106 0.000 1.284 167 W CB -0.927 28.555 29.460 0.037 0.000 1.145 167 W HN 0.203 nan 8.180 nan 0.000 0.502 168 H N -0.762 118.327 119.070 0.032 0.000 2.421 168 H HA -0.124 4.434 4.556 0.004 0.000 0.298 168 H C 2.228 177.476 175.328 -0.133 0.000 1.087 168 H CA 1.618 57.553 56.048 -0.188 0.000 1.330 168 H CB -0.112 29.646 29.762 -0.006 0.000 1.388 168 H HN 0.161 nan 8.280 nan 0.000 0.526 169 L N -0.141 121.124 121.223 0.069 0.000 2.127 169 L HA -0.061 4.281 4.340 0.004 0.000 0.203 169 L C 1.696 178.543 176.870 -0.039 0.000 1.080 169 L CA 0.799 55.640 54.840 0.002 0.000 0.768 169 L CB 0.074 42.123 42.059 -0.017 0.000 0.924 169 L HN 0.279 nan 8.230 nan 0.000 0.444 170 L N -1.353 119.843 121.223 -0.044 0.000 2.575 170 L HA 0.362 4.704 4.340 0.004 0.000 0.228 170 L C 1.031 177.867 176.870 -0.056 0.000 1.075 170 L CA 0.259 54.995 54.840 -0.172 0.000 0.867 170 L CB -0.194 41.565 42.059 -0.499 0.000 1.097 170 L HN 0.341 nan 8.230 nan 0.000 0.485 171 G N 1.244 110.054 108.800 0.016 0.000 2.829 171 G HA2 -0.215 3.747 3.960 0.004 0.000 0.628 171 G HA3 -0.215 3.747 3.960 0.004 0.000 0.628 171 G C -0.429 174.685 174.900 0.356 0.000 1.412 171 G CA -0.687 44.464 45.100 0.085 0.000 0.864 171 G HN 0.215 nan 8.290 nan 0.000 0.544 172 E N 0.312 120.728 120.200 0.360 0.000 2.392 172 E HA 0.469 4.822 4.350 0.004 0.000 0.264 172 E C 0.847 177.564 176.600 0.194 0.000 1.024 172 E CA 1.131 57.720 56.400 0.315 0.000 0.903 172 E CB 0.897 30.741 29.700 0.240 0.000 0.963 172 E HN 1.785 nan 8.360 nan 0.000 0.432 173 G N 1.093 109.930 108.800 0.062 0.000 2.357 173 G HA2 0.007 3.969 3.960 0.004 0.000 0.289 173 G HA3 0.007 3.969 3.960 0.004 0.000 0.289 173 G C -0.920 173.746 174.900 -0.390 0.000 1.302 173 G CA -0.437 44.547 45.100 -0.193 0.000 0.936 173 G HN 0.534 nan 8.290 nan 0.000 0.513 174 T N -1.819 112.455 114.554 -0.466 0.000 2.792 174 T HA 0.778 5.130 4.350 0.004 0.000 0.280 174 T C -0.376 174.058 174.700 -0.443 0.000 0.990 174 T CA -0.457 61.443 62.100 -0.334 0.000 0.960 174 T CB 1.543 70.318 68.868 -0.154 0.000 0.939 174 T HN 0.768 nan 8.240 nan 0.000 0.439 175 H N 0.616 119.685 119.070 -0.001 0.000 2.737 175 H HA 0.690 5.248 4.556 0.004 0.000 0.358 175 H C -0.170 175.160 175.328 0.003 0.000 1.187 175 H CA -0.956 55.099 56.048 0.011 0.000 1.221 175 H CB 1.872 31.651 29.762 0.027 0.000 1.799 175 H HN 0.627 nan 8.280 nan 0.000 0.568 176 T N 1.906 116.554 114.554 0.157 0.000 2.864 176 T HA 0.388 4.740 4.350 0.004 0.000 0.310 176 T C -0.932 173.821 174.700 0.088 0.000 1.040 176 T CA -0.650 61.502 62.100 0.087 0.000 0.977 176 T CB 0.278 69.182 68.868 0.059 0.000 0.976 176 T HN 0.203 nan 8.240 nan 0.000 0.459 177 V N 4.695 124.656 119.914 0.077 0.000 2.376 177 V HA 0.364 4.486 4.120 0.004 0.000 0.287 177 V C 0.248 176.382 176.094 0.065 0.000 1.015 177 V CA -1.092 61.259 62.300 0.084 0.000 0.834 177 V CB 1.032 32.928 31.823 0.121 0.000 1.001 177 V HN 0.945 nan 8.190 nan 0.000 0.428 178 N N 4.122 122.855 118.700 0.056 0.000 2.727 178 N HA -0.221 4.521 4.740 0.004 0.000 0.249 178 N C 1.229 176.760 175.510 0.036 0.000 1.048 178 N CA 1.555 54.631 53.050 0.043 0.000 0.714 178 N CB -0.992 37.522 38.487 0.045 0.000 0.959 178 N HN 1.529 nan 8.380 nan 0.000 0.544 179 G N -2.021 106.799 108.800 0.035 0.000 2.179 179 G HA2 -0.342 3.620 3.960 0.004 0.000 0.260 179 G HA3 -0.342 3.620 3.960 0.004 0.000 0.260 179 G C -0.040 174.874 174.900 0.023 0.000 0.977 179 G CA 0.832 45.948 45.100 0.027 0.000 0.641 179 G HN 0.380 nan 8.290 nan 0.000 0.533 180 K N 0.764 121.180 120.400 0.027 0.000 2.203 180 K HA 0.626 4.948 4.320 0.004 0.000 0.251 180 K C -0.049 176.560 176.600 0.015 0.000 0.944 180 K CA -0.459 55.838 56.287 0.017 0.000 0.829 180 K CB 1.457 33.967 32.500 0.016 0.000 1.125 180 K HN 0.078 nan 8.250 nan 0.000 0.430 181 T N 1.355 115.911 114.554 0.003 0.000 2.749 181 T HA 0.292 4.644 4.350 0.004 0.000 0.295 181 T C -0.098 174.589 174.700 -0.021 0.000 0.936 181 T CA -0.458 61.641 62.100 -0.002 0.000 1.060 181 T CB 0.578 69.440 68.868 -0.010 0.000 0.904 181 T HN 0.109 nan 8.240 nan 0.000 0.500 182 V N 4.483 124.387 119.914 -0.017 0.000 2.378 182 V HA 0.339 4.462 4.120 0.004 0.000 0.288 182 V C 0.338 176.418 176.094 -0.025 0.000 1.016 182 V CA -0.771 61.484 62.300 -0.076 0.000 0.840 182 V CB 1.820 33.543 31.823 -0.167 0.000 0.994 182 V HN 0.939 nan 8.190 nan 0.000 0.431 183 T N 4.802 119.325 114.554 -0.052 0.000 2.771 183 T HA 0.488 4.840 4.350 0.004 0.000 0.291 183 T C -0.196 174.509 174.700 0.009 0.000 0.954 183 T CA -0.265 61.820 62.100 -0.024 0.000 1.045 183 T CB 1.408 70.254 68.868 -0.038 0.000 0.917 183 T HN 0.325 nan 8.240 nan 0.000 0.484 184 V N 3.556 123.524 119.914 0.090 0.000 2.326 184 V HA 0.490 4.612 4.120 0.004 0.000 0.281 184 V C 0.090 176.244 176.094 0.099 0.000 1.015 184 V CA -0.633 61.755 62.300 0.146 0.000 0.823 184 V CB 1.403 33.423 31.823 0.328 0.000 1.009 184 V HN 0.914 nan 8.190 nan 0.000 0.436 185 S N 4.463 120.173 115.700 0.016 0.000 2.456 185 S HA 0.423 4.896 4.470 0.004 0.000 0.316 185 S C 0.570 175.085 174.600 -0.142 0.000 1.089 185 S CA -0.606 57.570 58.200 -0.040 0.000 1.101 185 S CB 1.451 64.615 63.200 -0.059 0.000 0.995 185 S HN 0.618 nan 8.310 nan 0.000 0.468 186 L N 6.067 127.179 121.223 -0.185 0.000 2.093 186 L HA 0.181 4.523 4.340 0.004 0.000 0.208 186 L C 2.418 179.020 176.870 -0.446 0.000 1.085 186 L CA 1.827 56.401 54.840 -0.444 0.000 0.755 186 L CB -0.717 41.143 42.059 -0.332 0.000 0.904 186 L HN 0.862 nan 8.230 nan 0.000 0.435 187 R N -0.543 119.797 120.500 -0.268 0.000 2.091 187 R HA -0.239 4.103 4.340 0.004 0.000 0.238 187 R C 2.251 178.419 176.300 -0.220 0.000 1.136 187 R CA 1.685 57.645 56.100 -0.233 0.000 0.959 187 R CB -0.234 29.980 30.300 -0.144 0.000 0.856 187 R HN 0.437 nan 8.270 nan 0.000 0.437 188 E N 0.375 120.470 120.200 -0.175 0.000 2.150 188 E HA -0.176 4.176 4.350 0.004 0.000 0.193 188 E C 1.720 178.225 176.600 -0.159 0.000 0.985 188 E CA 0.969 57.290 56.400 -0.131 0.000 0.814 188 E CB -0.234 29.415 29.700 -0.086 0.000 0.752 188 E HN 0.350 nan 8.360 nan 0.000 0.466 189 L N 0.544 121.610 121.223 -0.262 0.000 2.109 189 L HA -0.019 4.323 4.340 0.004 0.000 0.207 189 L C 1.821 178.504 176.870 -0.313 0.000 1.086 189 L CA 1.740 56.411 54.840 -0.281 0.000 0.760 189 L CB -0.244 41.550 42.059 -0.441 0.000 0.910 189 L HN -0.019 nan 8.230 nan 0.000 0.437 190 K N -0.381 119.707 120.400 -0.519 0.000 2.097 190 K HA -0.206 4.117 4.320 0.004 0.000 0.205 190 K C 2.153 178.689 176.600 -0.106 0.000 1.050 190 K CA 1.489 57.531 56.287 -0.408 0.000 0.938 190 K CB -0.169 32.052 32.500 -0.464 0.000 0.718 190 K HN 0.288 nan 8.250 nan 0.000 0.442 191 K N 1.263 121.598 120.400 -0.108 0.000 2.057 191 K HA -0.155 4.167 4.320 0.004 0.000 0.207 191 K C 1.974 178.592 176.600 0.029 0.000 1.049 191 K CA 1.226 57.506 56.287 -0.012 0.000 0.931 191 K CB 0.175 32.653 32.500 -0.037 0.000 0.714 191 K HN -0.121 nan 8.250 nan 0.000 0.440 192 K N 0.980 121.372 120.400 -0.013 0.000 2.057 192 K HA -0.151 4.171 4.320 0.004 0.000 0.207 192 K C 2.163 178.742 176.600 -0.035 0.000 1.049 192 K CA 0.930 57.211 56.287 -0.011 0.000 0.931 192 K CB -0.472 32.032 32.500 0.006 0.000 0.714 192 K HN 0.185 nan 8.250 nan 0.000 0.440 193 L N 0.431 121.654 121.223 0.001 0.000 2.017 193 L HA -0.200 4.142 4.340 0.004 0.000 0.208 193 L C 2.331 179.131 176.870 -0.117 0.000 1.073 193 L CA 1.718 56.521 54.840 -0.062 0.000 0.745 193 L CB -0.908 41.152 42.059 0.002 0.000 0.894 193 L HN 0.178 nan 8.230 nan 0.000 0.432 194 Y N -0.197 120.021 120.300 -0.137 0.000 2.128 194 Y HA -0.242 4.311 4.550 0.005 0.000 0.284 194 Y C 2.221 178.039 175.900 -0.136 0.000 1.154 194 Y CA 2.157 60.187 58.100 -0.118 0.000 1.149 194 Y CB -0.335 38.083 38.460 -0.069 0.000 0.976 194 Y HN 0.203 nan 8.280 nan 0.000 0.505 195 L N -1.098 120.017 121.223 -0.180 0.000 2.201 195 L HA -0.209 4.134 4.340 0.004 0.000 0.212 195 L C 2.820 179.375 176.870 -0.524 0.000 1.105 195 L CA 1.018 55.652 54.840 -0.342 0.000 0.775 195 L CB -0.791 41.145 42.059 -0.205 0.000 0.913 195 L HN 0.467 nan 8.230 nan 0.000 0.440 196 C N 0.438 119.476 119.300 -0.436 0.000 2.432 196 C HA -0.137 4.326 4.460 0.004 0.000 0.277 196 C C 2.736 177.494 174.990 -0.387 0.000 1.249 196 C CA 0.593 59.323 59.018 -0.479 0.000 1.725 196 C CB -0.718 26.846 27.740 -0.294 0.000 2.028 196 C HN 0.431 nan 8.230 nan 0.000 0.477 197 L N 0.212 121.254 121.223 -0.302 0.000 2.042 197 L HA -0.169 4.173 4.340 0.004 0.000 0.210 197 L C 2.703 179.437 176.870 -0.227 0.000 1.076 197 L CA 1.883 56.610 54.840 -0.187 0.000 0.749 197 L CB -0.720 41.249 42.059 -0.149 0.000 0.893 197 L HN 0.343 nan 8.230 nan 0.000 0.432 198 M N -0.338 119.032 119.600 -0.383 0.000 2.108 198 M HA -0.219 4.263 4.480 0.004 0.000 0.261 198 M C 2.564 178.637 176.300 -0.377 0.000 1.066 198 M CA 1.971 57.074 55.300 -0.329 0.000 1.107 198 M CB -0.464 31.912 32.600 -0.372 0.000 1.356 198 M HN 0.197 nan 8.290 nan 0.000 0.406 199 S N -0.956 114.478 115.700 -0.444 0.000 2.368 199 S HA -0.097 4.375 4.470 0.004 0.000 0.225 199 S C 1.859 176.305 174.600 -0.257 0.000 1.030 199 S CA 1.504 59.451 58.200 -0.422 0.000 0.999 199 S CB -0.489 62.370 63.200 -0.568 0.000 0.844 199 S HN 0.367 nan 8.310 nan 0.000 0.459 200 V N 3.109 122.914 119.914 -0.181 0.000 2.407 200 V HA -0.149 3.973 4.120 0.004 0.000 0.248 200 V C 2.638 178.791 176.094 0.099 0.000 1.055 200 V CA 1.995 64.314 62.300 0.033 0.000 1.049 200 V CB -1.006 30.929 31.823 0.187 0.000 0.662 200 V HN 0.654 nan 8.190 nan 0.000 0.455 201 N N 0.662 119.376 118.700 0.023 0.000 2.120 201 N HA -0.183 4.560 4.740 0.004 0.000 0.188 201 N C 1.863 177.395 175.510 0.036 0.000 1.024 201 N CA 1.692 54.788 53.050 0.077 0.000 0.852 201 N CB 0.015 38.551 38.487 0.082 0.000 1.003 201 N HN 0.465 nan 8.380 nan 0.000 0.424 202 A N 1.728 124.419 122.820 -0.215 0.000 1.930 202 A HA -0.071 4.251 4.320 0.004 0.000 0.217 202 A C 2.350 179.912 177.584 -0.036 0.000 1.175 202 A CA 0.673 52.544 52.037 -0.276 0.000 0.627 202 A CB -0.664 17.892 19.000 -0.739 0.000 0.815 202 A HN 0.429 nan 8.150 nan 0.000 0.443 203 L N -0.619 120.604 121.223 -0.001 0.000 2.017 203 L HA -0.172 4.170 4.340 0.004 0.000 0.208 203 L C 2.350 179.357 176.870 0.228 0.000 1.073 203 L CA 2.064 56.950 54.840 0.075 0.000 0.745 203 L CB -0.290 41.825 42.059 0.093 0.000 0.894 203 L HN 0.475 nan 8.230 nan 0.000 0.432 204 E N -0.545 119.849 120.200 0.324 0.000 2.230 204 E HA -0.055 4.297 4.350 0.004 0.000 0.192 204 E C 1.931 178.827 176.600 0.493 0.000 0.987 204 E CA 0.722 57.413 56.400 0.486 0.000 0.841 204 E CB 0.060 30.063 29.700 0.505 0.000 0.783 204 E HN 0.620 nan 8.360 nan 0.000 0.481 205 A N 0.181 123.205 122.820 0.340 0.000 2.095 205 A HA 0.108 4.431 4.320 0.004 0.000 0.212 205 A C 1.826 179.537 177.584 0.212 0.000 1.162 205 A CA 0.489 52.679 52.037 0.254 0.000 0.753 205 A CB 0.142 19.234 19.000 0.153 0.000 0.840 205 A HN 0.086 nan 8.150 nan 0.000 0.468 206 I N -2.231 118.477 120.570 0.230 0.000 3.518 206 I HA 0.051 4.223 4.170 0.004 0.000 0.260 206 I C 2.347 178.563 176.117 0.165 0.000 1.148 206 I CA 0.010 61.416 61.300 0.176 0.000 1.440 206 I CB -0.135 37.945 38.000 0.134 0.000 1.485 206 I HN 0.060 nan 8.210 nan 0.000 0.456 207 R N 0.488 121.046 120.500 0.097 0.000 2.081 207 R HA -0.095 4.247 4.340 0.004 0.000 0.235 207 R C 2.198 178.432 176.300 -0.110 0.000 1.131 207 R CA 1.540 57.645 56.100 0.008 0.000 0.960 207 R CB -0.379 29.898 30.300 -0.039 0.000 0.856 207 R HN 0.163 nan 8.270 nan 0.000 0.436 208 F N -0.218 119.668 119.950 -0.108 0.000 2.259 208 F HA -0.100 4.429 4.527 0.004 0.000 0.298 208 F C 1.779 176.962 175.800 -1.028 0.000 1.088 208 F CA 0.918 58.598 58.000 -0.533 0.000 1.358 208 F CB -0.271 38.439 39.000 -0.485 0.000 1.040 208 F HN -0.055 nan 8.300 nan 0.000 0.505 209 Y N -1.091 119.070 120.300 -0.230 0.000 2.242 209 Y HA -0.153 4.399 4.550 0.004 0.000 0.291 209 Y C 2.436 178.479 175.900 0.239 0.000 1.137 209 Y CA 1.054 59.175 58.100 0.036 0.000 1.181 209 Y CB -0.988 37.653 38.460 0.302 0.000 0.989 209 Y HN -0.214 nan 8.280 nan 0.000 0.527 210 V N -0.340 119.759 119.914 0.310 0.000 2.407 210 V HA -0.291 3.832 4.120 0.004 0.000 0.248 210 V C 2.398 178.586 176.094 0.157 0.000 1.055 210 V CA 2.064 64.564 62.300 0.335 0.000 1.049 210 V CB -1.037 30.911 31.823 0.208 0.000 0.662 210 V HN 0.571 nan 8.190 nan 0.000 0.455 211 S N -0.159 115.530 115.700 -0.018 0.000 2.423 211 S HA -0.136 4.337 4.470 0.004 0.000 0.231 211 S C 1.891 176.521 174.600 0.050 0.000 1.014 211 S CA 1.143 59.323 58.200 -0.034 0.000 0.965 211 S CB -0.545 62.587 63.200 -0.114 0.000 0.785 211 S HN 0.420 nan 8.310 nan 0.000 0.495 212 F N 2.594 122.554 119.950 0.017 0.000 2.146 212 F HA 0.302 4.832 4.527 0.004 0.000 0.298 212 F C 2.913 178.655 175.800 -0.097 0.000 1.096 212 F CA -0.232 57.663 58.000 -0.175 0.000 1.275 212 F CB -1.470 37.501 39.000 -0.048 0.000 1.008 212 F HN 0.335 nan 8.300 nan 0.000 0.480 213 A N -0.665 122.313 122.820 0.264 0.000 1.908 213 A HA -0.208 4.114 4.320 0.004 0.000 0.218 213 A C 2.433 180.188 177.584 0.285 0.000 1.181 213 A CA 1.888 54.038 52.037 0.188 0.000 0.627 213 A CB -1.485 17.432 19.000 -0.139 0.000 0.818 213 A HN 0.453 nan 8.150 nan 0.000 0.445 214 C N -0.868 118.559 119.300 0.212 0.000 2.432 214 C HA -0.067 4.395 4.460 0.004 0.000 0.277 214 C C 3.302 178.446 174.990 0.257 0.000 1.249 214 C CA 1.357 60.518 59.018 0.239 0.000 1.725 214 C CB -1.249 26.612 27.740 0.202 0.000 2.028 214 C HN 0.631 nan 8.230 nan 0.000 0.477 215 S N 0.727 116.472 115.700 0.075 0.000 2.359 215 S HA -0.127 4.345 4.470 0.004 0.000 0.224 215 S C 1.371 175.985 174.600 0.023 0.000 1.035 215 S CA 1.570 59.759 58.200 -0.018 0.000 1.018 215 S CB -0.449 62.529 63.200 -0.369 0.000 0.876 215 S HN 0.542 nan 8.310 nan 0.000 0.448 216 F N 1.738 121.718 119.950 0.050 0.000 2.451 216 F HA 0.172 4.701 4.527 0.004 0.000 0.299 216 F C 2.343 178.008 175.800 -0.226 0.000 1.101 216 F CA -0.156 57.680 58.000 -0.273 0.000 1.436 216 F CB -1.067 37.750 39.000 -0.305 0.000 1.074 216 F HN 0.168 nan 8.300 nan 0.000 0.553 217 A N -0.580 122.306 122.820 0.110 0.000 2.015 217 A HA -0.131 4.191 4.320 0.004 0.000 0.219 217 A C 1.964 179.367 177.584 -0.302 0.000 1.163 217 A CA 1.199 53.076 52.037 -0.266 0.000 0.646 217 A CB -1.140 17.756 19.000 -0.174 0.000 0.806 217 A HN 0.314 nan 8.150 nan 0.000 0.448 218 F N -0.128 119.788 119.950 -0.057 0.000 2.234 218 F HA 0.051 4.580 4.527 0.004 0.000 0.296 218 F C 2.715 178.456 175.800 -0.098 0.000 1.089 218 F CA 0.844 58.819 58.000 -0.043 0.000 1.343 218 F CB -0.319 38.716 39.000 0.059 0.000 1.040 218 F HN 0.238 nan 8.300 nan 0.000 0.498 219 A N -0.184 122.631 122.820 -0.008 0.000 1.972 219 A HA -0.154 4.168 4.320 0.004 0.000 0.219 219 A C 2.143 179.724 177.584 -0.005 0.000 1.169 219 A CA 1.435 53.375 52.037 -0.161 0.000 0.635 219 A CB -0.493 18.020 19.000 -0.811 0.000 0.810 219 A HN 0.252 nan 8.150 nan 0.000 0.446 220 E N -0.086 120.073 120.200 -0.069 0.000 2.204 220 E HA -0.131 4.221 4.350 0.004 0.000 0.195 220 E C 1.706 178.288 176.600 -0.031 0.000 0.990 220 E CA 0.807 57.213 56.400 0.010 0.000 0.821 220 E CB -0.165 29.348 29.700 -0.311 0.000 0.750 220 E HN 0.595 nan 8.360 nan 0.000 0.477 221 R N 0.542 121.003 120.500 -0.064 0.000 2.320 221 R HA 0.044 4.387 4.340 0.004 0.000 0.211 221 R C -0.010 176.299 176.300 0.016 0.000 0.931 221 R CA 0.082 56.156 56.100 -0.043 0.000 1.071 221 R CB 0.123 30.381 30.300 -0.069 0.000 1.025 221 R HN 0.128 nan 8.270 nan 0.000 0.495 222 E N -0.118 120.117 120.200 0.058 0.000 2.694 222 E HA -0.226 4.127 4.350 0.004 0.000 0.272 222 E C -0.807 175.830 176.600 0.062 0.000 1.040 222 E CA 0.407 56.855 56.400 0.079 0.000 0.809 222 E CB -1.558 28.178 29.700 0.059 0.000 1.389 222 E HN 0.307 nan 8.360 nan 0.000 0.413 223 L N -0.422 120.841 121.223 0.066 0.000 2.301 223 L HA 0.489 4.831 4.340 0.004 0.000 0.264 223 L C 0.679 177.569 176.870 0.034 0.000 1.016 223 L CA -1.361 53.507 54.840 0.047 0.000 0.821 223 L CB 0.995 43.094 42.059 0.067 0.000 1.346 223 L HN -0.015 nan 8.230 nan 0.000 0.429 224 M N 0.431 120.004 119.600 -0.044 0.000 2.249 224 M HA -0.178 4.304 4.480 0.004 0.000 0.198 224 M C 0.825 177.126 176.300 0.001 0.000 0.394 224 M CA 0.560 55.800 55.300 -0.101 0.000 0.427 224 M CB -1.804 30.658 32.600 -0.231 0.000 1.307 224 M HN 0.697 nan 8.290 nan 0.000 0.924 225 E N -0.611 119.605 120.200 0.027 0.000 2.274 225 E HA 0.026 4.378 4.350 0.004 0.000 0.194 225 E C 1.952 178.597 176.600 0.074 0.000 0.996 225 E CA 1.324 57.769 56.400 0.075 0.000 0.840 225 E CB 0.139 29.894 29.700 0.091 0.000 0.772 225 E HN 0.795 nan 8.360 nan 0.000 0.491 226 G N 1.811 110.636 108.800 0.042 0.000 2.394 226 G HA2 -0.316 3.646 3.960 0.004 0.000 0.214 226 G HA3 -0.316 3.646 3.960 0.004 0.000 0.214 226 G C 1.520 176.459 174.900 0.065 0.000 1.176 226 G CA 0.869 45.998 45.100 0.049 0.000 0.786 226 G HN 0.298 nan 8.290 nan 0.000 0.533 227 N N 1.061 119.798 118.700 0.063 0.000 2.104 227 N HA -0.062 4.680 4.740 0.004 0.000 0.190 227 N C 2.343 177.902 175.510 0.081 0.000 1.024 227 N CA 1.933 55.048 53.050 0.108 0.000 0.853 227 N CB -0.338 38.274 38.487 0.209 0.000 1.008 227 N HN 0.241 nan 8.380 nan 0.000 0.424 228 A N 0.391 123.265 122.820 0.090 0.000 1.933 228 A HA -0.157 4.166 4.320 0.004 0.000 0.218 228 A C 2.100 179.805 177.584 0.201 0.000 1.175 228 A CA 1.487 53.612 52.037 0.148 0.000 0.628 228 A CB -0.506 18.551 19.000 0.095 0.000 0.814 228 A HN 0.398 nan 8.150 nan 0.000 0.444 229 K N -0.535 119.937 120.400 0.120 0.000 2.057 229 K HA -0.051 4.271 4.320 0.004 0.000 0.207 229 K C 1.813 178.351 176.600 -0.103 0.000 1.049 229 K CA 1.508 57.819 56.287 0.040 0.000 0.931 229 K CB -0.345 32.167 32.500 0.021 0.000 0.714 229 K HN 0.535 nan 8.250 nan 0.000 0.440 230 I N 1.089 121.609 120.570 -0.083 0.000 2.202 230 I HA -0.270 3.903 4.170 0.004 0.000 0.242 230 I C 2.057 178.027 176.117 -0.246 0.000 1.091 230 I CA 0.868 62.050 61.300 -0.196 0.000 1.368 230 I CB -0.224 37.794 38.000 0.031 0.000 1.058 230 I HN 0.108 nan 8.210 nan 0.000 0.410 231 I N 0.709 121.207 120.570 -0.119 0.000 2.361 231 I HA -0.240 3.933 4.170 0.004 0.000 0.251 231 I C 2.588 178.579 176.117 -0.210 0.000 1.133 231 I CA 1.490 62.656 61.300 -0.223 0.000 1.413 231 I CB -1.352 36.409 38.000 -0.399 0.000 1.073 231 I HN 0.276 nan 8.210 nan 0.000 0.424 232 R N 0.461 120.984 120.500 0.039 0.000 2.081 232 R HA -0.131 4.211 4.340 0.004 0.000 0.235 232 R C 2.394 178.500 176.300 -0.323 0.000 1.131 232 R CA 1.163 57.255 56.100 -0.013 0.000 0.960 232 R CB -0.398 29.913 30.300 0.018 0.000 0.856 232 R HN 0.320 nan 8.270 nan 0.000 0.436 233 L N 0.398 121.304 121.223 -0.528 0.000 2.056 233 L HA -0.167 4.176 4.340 0.004 0.000 0.207 233 L C 2.403 178.920 176.870 -0.588 0.000 1.078 233 L CA 1.165 55.509 54.840 -0.826 0.000 0.749 233 L CB -0.326 40.684 42.059 -1.750 0.000 0.901 233 L HN 0.181 nan 8.230 nan 0.000 0.433 234 I N -0.183 120.069 120.570 -0.530 0.000 2.226 234 I HA -0.297 3.876 4.170 0.004 0.000 0.245 234 I C 2.764 178.611 176.117 -0.450 0.000 1.100 234 I CA 1.205 62.204 61.300 -0.502 0.000 1.374 234 I CB -0.455 37.206 38.000 -0.565 0.000 1.057 234 I HN 0.213 nan 8.210 nan 0.000 0.413 235 A N 0.599 123.035 122.820 -0.641 0.000 1.972 235 A HA -0.241 4.082 4.320 0.004 0.000 0.219 235 A C 2.426 179.880 177.584 -0.217 0.000 1.169 235 A CA 1.601 53.258 52.037 -0.633 0.000 0.635 235 A CB -0.638 17.858 19.000 -0.840 0.000 0.810 235 A HN 0.362 nan 8.150 nan 0.000 0.446 236 R N -0.380 119.974 120.500 -0.244 0.000 2.096 236 R HA -0.150 4.192 4.340 0.004 0.000 0.235 236 R C 1.214 177.481 176.300 -0.054 0.000 1.127 236 R CA 1.749 57.723 56.100 -0.210 0.000 0.968 236 R CB -0.246 29.775 30.300 -0.465 0.000 0.861 236 R HN 0.454 nan 8.270 nan 0.000 0.440 237 D N 0.363 120.755 120.400 -0.013 0.000 2.123 237 D HA -0.128 4.515 4.640 0.004 0.000 0.200 237 D C 1.787 177.902 176.300 -0.309 0.000 0.976 237 D CA 0.895 54.931 54.000 0.060 0.000 0.831 237 D CB -0.129 40.851 40.800 0.299 0.000 0.974 237 D HN 0.193 nan 8.370 nan 0.000 0.469 238 E N 0.954 121.055 120.200 -0.166 0.000 2.153 238 E HA -0.108 4.245 4.350 0.004 0.000 0.194 238 E C 2.052 178.759 176.600 0.179 0.000 0.988 238 E CA 0.681 57.064 56.400 -0.028 0.000 0.811 238 E CB -0.308 29.524 29.700 0.221 0.000 0.746 238 E HN 0.219 nan 8.360 nan 0.000 0.466 239 A N 1.060 124.016 122.820 0.226 0.000 1.933 239 A HA -0.146 4.176 4.320 0.004 0.000 0.218 239 A C 2.368 180.072 177.584 0.199 0.000 1.175 239 A CA 1.100 53.297 52.037 0.267 0.000 0.628 239 A CB -0.635 18.506 19.000 0.235 0.000 0.814 239 A HN 0.203 nan 8.150 nan 0.000 0.444 240 L N -1.545 119.792 121.223 0.191 0.000 2.056 240 L HA -0.188 4.155 4.340 0.004 0.000 0.207 240 L C 2.534 179.581 176.870 0.294 0.000 1.078 240 L CA 1.583 56.553 54.840 0.217 0.000 0.749 240 L CB -0.917 41.347 42.059 0.342 0.000 0.901 240 L HN 0.561 nan 8.230 nan 0.000 0.433 241 H N 0.217 119.415 119.070 0.213 0.000 2.321 241 H HA -0.179 4.379 4.556 0.004 0.000 0.300 241 H C 2.264 177.574 175.328 -0.031 0.000 1.087 241 H CA 1.429 57.456 56.048 -0.035 0.000 1.319 241 H CB -0.098 29.624 29.762 -0.066 0.000 1.379 241 H HN 0.298 nan 8.280 nan 0.000 0.501 242 L N -0.722 120.646 121.223 0.242 0.000 2.217 242 L HA 0.000 4.343 4.340 0.004 0.000 0.211 242 L C 2.079 179.036 176.870 0.146 0.000 1.107 242 L CA 1.429 56.384 54.840 0.192 0.000 0.783 242 L CB -0.831 41.364 42.059 0.226 0.000 0.919 242 L HN -0.026 nan 8.230 nan 0.000 0.442 243 T N 0.664 115.301 114.554 0.139 0.000 2.746 243 T HA -0.069 4.284 4.350 0.004 0.000 0.267 243 T C 1.889 176.683 174.700 0.156 0.000 1.039 243 T CA 1.589 63.771 62.100 0.138 0.000 1.142 243 T CB -0.905 67.998 68.868 0.057 0.000 0.866 243 T HN 0.638 nan 8.240 nan 0.000 0.444 244 G N 1.628 110.470 108.800 0.070 0.000 2.459 244 G HA2 -0.272 3.690 3.960 0.004 0.000 0.217 244 G HA3 -0.272 3.690 3.960 0.004 0.000 0.217 244 G C 1.867 176.916 174.900 0.248 0.000 1.183 244 G CA 1.825 47.001 45.100 0.127 0.000 0.776 244 G HN 0.614 nan 8.290 nan 0.000 0.552 245 T N -1.342 113.301 114.554 0.147 0.000 2.821 245 T HA -0.061 4.292 4.350 0.004 0.000 0.267 245 T C 2.249 177.041 174.700 0.153 0.000 1.046 245 T CA 1.517 63.722 62.100 0.174 0.000 1.139 245 T CB -0.332 68.625 68.868 0.147 0.000 0.871 245 T HN 0.396 nan 8.240 nan 0.000 0.454 246 Q N 0.063 119.934 119.800 0.119 0.000 2.096 246 Q HA -0.148 4.194 4.340 0.004 0.000 0.204 246 Q C 2.472 178.443 176.000 -0.049 0.000 0.982 246 Q CA 1.637 57.458 55.803 0.030 0.000 0.850 246 Q CB -0.267 28.465 28.738 -0.011 0.000 0.901 246 Q HN 0.722 nan 8.270 nan 0.000 0.422 247 H N -0.234 118.850 119.070 0.024 0.000 2.357 247 H HA -0.032 4.526 4.556 0.004 0.000 0.301 247 H C 2.155 177.530 175.328 0.078 0.000 1.082 247 H CA 1.200 57.234 56.048 -0.023 0.000 1.342 247 H CB 0.003 29.654 29.762 -0.185 0.000 1.389 247 H HN 0.292 nan 8.280 nan 0.000 0.511 248 M N 0.322 120.125 119.600 0.338 0.000 2.065 248 M HA -0.193 4.289 4.480 0.004 0.000 0.259 248 M C 2.513 178.951 176.300 0.230 0.000 1.069 248 M CA 1.535 57.051 55.300 0.360 0.000 1.110 248 M CB -0.333 32.511 32.600 0.406 0.000 1.328 248 M HN 0.135 nan 8.290 nan 0.000 0.405 249 L N -0.252 121.074 121.223 0.170 0.000 2.017 249 L HA -0.239 4.103 4.340 0.004 0.000 0.208 249 L C 1.970 178.923 176.870 0.137 0.000 1.073 249 L CA 1.598 56.529 54.840 0.153 0.000 0.745 249 L CB -0.788 41.314 42.059 0.073 0.000 0.894 249 L HN 0.423 nan 8.230 nan 0.000 0.432 250 N N -0.380 118.346 118.700 0.043 0.000 2.270 250 N HA -0.115 4.627 4.740 0.004 0.000 0.181 250 N C 1.940 177.456 175.510 0.010 0.000 1.016 250 N CA 0.597 53.645 53.050 -0.002 0.000 0.870 250 N CB -0.002 38.419 38.487 -0.110 0.000 0.979 250 N HN 0.240 nan 8.380 nan 0.000 0.431 251 L N 0.831 122.055 121.223 0.003 0.000 2.056 251 L HA -0.126 4.217 4.340 0.004 0.000 0.207 251 L C 2.108 179.017 176.870 0.064 0.000 1.078 251 L CA 0.840 55.670 54.840 -0.017 0.000 0.749 251 L CB -0.317 41.629 42.059 -0.188 0.000 0.901 251 L HN 0.211 nan 8.230 nan 0.000 0.433 252 L N -0.570 120.729 121.223 0.128 0.000 2.046 252 L HA -0.215 4.128 4.340 0.004 0.000 0.208 252 L C 2.771 179.703 176.870 0.103 0.000 1.077 252 L CA 1.085 56.024 54.840 0.164 0.000 0.747 252 L CB -0.444 41.773 42.059 0.263 0.000 0.896 252 L HN 0.225 nan 8.230 nan 0.000 0.432 253 R N 0.652 121.215 120.500 0.105 0.000 2.120 253 R HA -0.152 4.190 4.340 0.004 0.000 0.234 253 R C 2.455 178.777 176.300 0.036 0.000 1.123 253 R CA 1.547 57.681 56.100 0.057 0.000 0.975 253 R CB -0.380 29.965 30.300 0.074 0.000 0.866 253 R HN 0.440 nan 8.270 nan 0.000 0.446 254 S N -1.215 114.512 115.700 0.045 0.000 2.474 254 S HA 0.036 4.508 4.470 0.004 0.000 0.235 254 S C 1.596 176.224 174.600 0.047 0.000 0.997 254 S CA 0.833 59.057 58.200 0.041 0.000 0.949 254 S CB -0.320 62.908 63.200 0.047 0.000 0.766 254 S HN 0.648 nan 8.310 nan 0.000 0.517 255 G N 0.454 109.287 108.800 0.055 0.000 2.179 255 G HA2 -0.227 3.736 3.960 0.004 0.000 0.260 255 G HA3 -0.227 3.736 3.960 0.004 0.000 0.260 255 G C 0.854 175.802 174.900 0.080 0.000 0.977 255 G CA 0.211 45.343 45.100 0.054 0.000 0.641 255 G HN 1.366 nan 8.290 nan 0.000 0.533 256 A N -0.760 122.125 122.820 0.108 0.000 2.169 256 A HA 0.483 4.805 4.320 0.004 0.000 0.212 256 A C 1.255 178.957 177.584 0.198 0.000 1.153 256 A CA 1.916 54.039 52.037 0.143 0.000 0.756 256 A CB -0.026 19.077 19.000 0.172 0.000 0.813 256 A HN 0.580 nan 8.150 nan 0.000 0.471 257 D N -0.766 119.758 120.400 0.207 0.000 2.424 257 D HA 0.189 4.832 4.640 0.004 0.000 0.239 257 D C -0.280 176.123 176.300 0.171 0.000 1.246 257 D CA -0.434 53.715 54.000 0.248 0.000 1.129 257 D CB 0.320 41.296 40.800 0.295 0.000 1.199 257 D HN -0.003 nan 8.370 nan 0.000 0.584 258 D N -0.559 119.949 120.400 0.180 0.000 2.451 258 D HA 0.030 4.672 4.640 0.004 0.000 0.254 258 D C -1.779 174.576 176.300 0.092 0.000 1.204 258 D CA -1.145 52.939 54.000 0.139 0.000 0.896 258 D CB 1.309 42.214 40.800 0.174 0.000 1.136 258 D HN 0.004 nan 8.370 nan 0.000 0.499 259 P HA -0.108 nan 4.420 nan 0.000 0.220 259 P C 1.064 178.369 177.300 0.007 0.000 1.148 259 P CA 0.776 63.897 63.100 0.035 0.000 0.803 259 P CB 0.222 31.939 31.700 0.029 0.000 0.782 260 E N -0.743 119.459 120.200 0.003 0.000 2.110 260 E HA -0.163 4.189 4.350 0.004 0.000 0.193 260 E C 1.800 178.363 176.600 -0.062 0.000 0.988 260 E CA 1.098 57.477 56.400 -0.034 0.000 0.804 260 E CB -0.327 29.346 29.700 -0.045 0.000 0.745 260 E HN -0.007 nan 8.360 nan 0.000 0.458 261 M N 0.187 119.770 119.600 -0.027 0.000 2.175 261 M HA -0.081 4.402 4.480 0.004 0.000 0.264 261 M C 2.358 178.582 176.300 -0.126 0.000 1.063 261 M CA 1.339 56.602 55.300 -0.062 0.000 1.119 261 M CB -0.890 31.748 32.600 0.064 0.000 1.377 261 M HN 0.247 nan 8.290 nan 0.000 0.415 262 A N 0.086 122.872 122.820 -0.056 0.000 1.930 262 A HA -0.157 4.165 4.320 0.004 0.000 0.217 262 A C 2.057 179.582 177.584 -0.099 0.000 1.175 262 A CA 1.497 53.498 52.037 -0.061 0.000 0.627 262 A CB -0.562 18.432 19.000 -0.010 0.000 0.815 262 A HN 0.566 nan 8.150 nan 0.000 0.443 263 E N -0.269 119.875 120.200 -0.093 0.000 2.047 263 E HA -0.133 4.219 4.350 0.004 0.000 0.191 263 E C 1.886 178.401 176.600 -0.142 0.000 0.987 263 E CA 1.174 57.518 56.400 -0.094 0.000 0.799 263 E CB -0.290 29.366 29.700 -0.074 0.000 0.752 263 E HN 0.683 nan 8.360 nan 0.000 0.449 264 I N 1.325 121.774 120.570 -0.202 0.000 2.179 264 I HA -0.284 3.888 4.170 0.004 0.000 0.242 264 I C 2.597 178.459 176.117 -0.425 0.000 1.088 264 I CA 0.998 62.129 61.300 -0.282 0.000 1.357 264 I CB -0.326 37.483 38.000 -0.319 0.000 1.051 264 I HN 0.082 nan 8.210 nan 0.000 0.409 265 A N 0.396 122.855 122.820 -0.600 0.000 1.908 265 A HA -0.288 4.035 4.320 0.004 0.000 0.218 265 A C 2.197 179.676 177.584 -0.176 0.000 1.181 265 A CA 2.241 53.911 52.037 -0.612 0.000 0.627 265 A CB -0.561 18.213 19.000 -0.377 0.000 0.818 265 A HN 0.455 nan 8.150 nan 0.000 0.445 266 E N 0.140 120.262 120.200 -0.130 0.000 2.047 266 E HA -0.193 4.159 4.350 0.004 0.000 0.191 266 E C 1.957 178.526 176.600 -0.052 0.000 0.987 266 E CA 1.746 58.109 56.400 -0.061 0.000 0.799 266 E CB -0.389 29.278 29.700 -0.054 0.000 0.752 266 E HN 0.673 nan 8.360 nan 0.000 0.449 267 E N -1.052 119.104 120.200 -0.074 0.000 2.153 267 E HA -0.139 4.213 4.350 0.004 0.000 0.194 267 E C 0.764 177.345 176.600 -0.032 0.000 0.988 267 E CA 1.325 57.693 56.400 -0.055 0.000 0.811 267 E CB -0.029 29.630 29.700 -0.068 0.000 0.746 267 E HN 0.385 nan 8.360 nan 0.000 0.466 268 C N 0.877 120.159 119.300 -0.030 0.000 2.780 268 C HA 0.257 4.720 4.460 0.004 0.000 0.287 268 C C 1.830 176.877 174.990 0.096 0.000 1.288 268 C CA -0.817 58.221 59.018 0.033 0.000 1.713 268 C CB -0.707 27.055 27.740 0.038 0.000 1.955 268 C HN 0.342 nan 8.230 nan 0.000 0.613 269 K N 1.433 121.875 120.400 0.070 0.000 2.113 269 K HA -0.263 4.060 4.320 0.004 0.000 0.208 269 K C 2.147 178.807 176.600 0.101 0.000 1.047 269 K CA 1.679 58.023 56.287 0.095 0.000 0.928 269 K CB 0.002 32.527 32.500 0.042 0.000 0.716 269 K HN 0.432 nan 8.250 nan 0.000 0.446 270 Q N 1.023 120.857 119.800 0.056 0.000 2.167 270 Q HA -0.147 4.196 4.340 0.004 0.000 0.202 270 Q C 1.385 177.466 176.000 0.134 0.000 0.970 270 Q CA 1.676 57.512 55.803 0.055 0.000 0.855 270 Q CB 0.112 28.852 28.738 0.003 0.000 0.911 270 Q HN 0.235 nan 8.270 nan 0.000 0.438 271 E N -0.955 119.316 120.200 0.118 0.000 2.106 271 E HA -0.118 4.234 4.350 0.004 0.000 0.192 271 E C 2.028 178.718 176.600 0.150 0.000 0.984 271 E CA 1.259 57.733 56.400 0.124 0.000 0.806 271 E CB -0.465 29.295 29.700 0.100 0.000 0.750 271 E HN 0.399 nan 8.360 nan 0.000 0.458 272 C N -0.074 119.335 119.300 0.182 0.000 2.432 272 C HA -0.146 4.316 4.460 0.004 0.000 0.277 272 C C 2.446 177.627 174.990 0.319 0.000 1.249 272 C CA 0.773 59.920 59.018 0.216 0.000 1.725 272 C CB -0.985 26.902 27.740 0.245 0.000 2.028 272 C HN 0.495 nan 8.230 nan 0.000 0.477 273 Y N 2.285 122.666 120.300 0.136 0.000 2.145 273 Y HA -0.200 4.352 4.550 0.004 0.000 0.286 273 Y C 2.151 178.123 175.900 0.119 0.000 1.145 273 Y CA 2.135 60.296 58.100 0.102 0.000 1.148 273 Y CB -0.473 37.998 38.460 0.018 0.000 0.981 273 Y HN 0.320 nan 8.280 nan 0.000 0.507 274 D N 0.258 120.843 120.400 0.308 0.000 2.144 274 D HA -0.163 4.479 4.640 0.004 0.000 0.199 274 D C 2.105 178.469 176.300 0.107 0.000 0.984 274 D CA 1.786 55.898 54.000 0.188 0.000 0.834 274 D CB -0.517 40.384 40.800 0.168 0.000 0.955 274 D HN 0.558 nan 8.370 nan 0.000 0.465 275 L N -2.258 119.028 121.223 0.105 0.000 2.156 275 L HA 0.074 4.416 4.340 0.004 0.000 0.208 275 L C 2.074 178.933 176.870 -0.019 0.000 1.095 275 L CA 1.279 56.143 54.840 0.040 0.000 0.770 275 L CB -0.995 41.059 42.059 -0.010 0.000 0.914 275 L HN -0.204 nan 8.230 nan 0.000 0.439 276 F N 0.167 120.079 119.950 -0.064 0.000 2.146 276 F HA -0.081 4.448 4.527 0.003 0.000 0.298 276 F C 2.413 178.151 175.800 -0.103 0.000 1.096 276 F CA 1.627 59.572 58.000 -0.092 0.000 1.275 276 F CB -0.457 38.450 39.000 -0.156 0.000 1.008 276 F HN -0.122 nan 8.300 nan 0.000 0.480 277 V N -0.162 119.752 119.914 -0.001 0.000 2.407 277 V HA -0.332 3.791 4.120 0.004 0.000 0.248 277 V C 2.339 178.464 176.094 0.051 0.000 1.055 277 V CA 2.189 64.454 62.300 -0.057 0.000 1.049 277 V CB -0.675 31.051 31.823 -0.161 0.000 0.662 277 V HN 0.404 nan 8.190 nan 0.000 0.455 278 Q N -0.250 119.579 119.800 0.049 0.000 2.079 278 Q HA -0.169 4.174 4.340 0.004 0.000 0.200 278 Q C 2.260 178.292 176.000 0.054 0.000 0.974 278 Q CA 1.734 57.569 55.803 0.053 0.000 0.840 278 Q CB -0.202 28.563 28.738 0.046 0.000 0.898 278 Q HN 0.626 nan 8.270 nan 0.000 0.430 279 A N 0.821 123.665 122.820 0.041 0.000 1.898 279 A HA -0.081 4.242 4.320 0.004 0.000 0.216 279 A C 2.279 179.905 177.584 0.069 0.000 1.181 279 A CA 1.561 53.615 52.037 0.029 0.000 0.620 279 A CB -0.882 18.101 19.000 -0.028 0.000 0.819 279 A HN 0.542 nan 8.150 nan 0.000 0.442 280 A N -0.831 122.065 122.820 0.127 0.000 1.883 280 A HA -0.226 4.097 4.320 0.004 0.000 0.217 280 A C 2.157 179.826 177.584 0.140 0.000 1.186 280 A CA 2.164 54.302 52.037 0.169 0.000 0.624 280 A CB -0.563 18.642 19.000 0.341 0.000 0.822 280 A HN 0.533 nan 8.150 nan 0.000 0.444 281 Q N -0.229 119.657 119.800 0.145 0.000 2.170 281 Q HA -0.188 4.154 4.340 0.004 0.000 0.203 281 Q C 2.087 178.139 176.000 0.086 0.000 0.976 281 Q CA 2.127 58.001 55.803 0.118 0.000 0.858 281 Q CB -0.385 28.417 28.738 0.106 0.000 0.907 281 Q HN 0.770 nan 8.270 nan 0.000 0.433 282 Q N -0.575 119.265 119.800 0.066 0.000 2.119 282 Q HA -0.147 4.195 4.340 0.004 0.000 0.201 282 Q C 1.841 177.870 176.000 0.048 0.000 0.972 282 Q CA 1.259 57.089 55.803 0.046 0.000 0.847 282 Q CB 0.066 28.813 28.738 0.016 0.000 0.903 282 Q HN 0.407 nan 8.270 nan 0.000 0.433 283 E N 0.871 121.094 120.200 0.038 0.000 2.106 283 E HA -0.132 4.220 4.350 0.004 0.000 0.192 283 E C 1.744 178.421 176.600 0.129 0.000 0.984 283 E CA 0.947 57.365 56.400 0.030 0.000 0.806 283 E CB 0.027 29.744 29.700 0.028 0.000 0.750 283 E HN 0.325 nan 8.360 nan 0.000 0.458 284 K N 0.699 121.167 120.400 0.114 0.000 2.057 284 K HA -0.110 4.212 4.320 0.004 0.000 0.206 284 K C 1.692 178.378 176.600 0.142 0.000 1.050 284 K CA 1.148 57.511 56.287 0.127 0.000 0.935 284 K CB 0.008 32.562 32.500 0.090 0.000 0.715 284 K HN -0.009 nan 8.250 nan 0.000 0.439 285 D N 0.308 120.784 120.400 0.128 0.000 2.218 285 D HA -0.203 4.439 4.640 0.004 0.000 0.204 285 D C 1.361 177.744 176.300 0.140 0.000 0.976 285 D CA 0.587 54.655 54.000 0.114 0.000 0.853 285 D CB -0.227 40.627 40.800 0.090 0.000 0.939 285 D HN 0.399 nan 8.370 nan 0.000 0.481 286 W N 1.936 123.214 121.300 -0.038 0.000 2.392 286 W HA -0.148 4.515 4.660 0.004 0.000 0.279 286 W C 1.768 178.272 176.519 -0.026 0.000 1.225 286 W CA 1.373 58.676 57.345 -0.070 0.000 1.233 286 W CB -0.045 29.299 29.460 -0.193 0.000 1.122 286 W HN -0.039 nan 8.180 nan 0.000 0.561 287 A N 1.012 123.825 122.820 -0.012 0.000 1.978 287 A HA -0.255 4.068 4.320 0.004 0.000 0.220 287 A C 1.693 179.230 177.584 -0.078 0.000 1.170 287 A CA 2.041 54.047 52.037 -0.053 0.000 0.636 287 A CB -0.980 18.185 19.000 0.276 0.000 0.810 287 A HN 0.267 nan 8.150 nan 0.000 0.448 288 D N -1.793 118.590 120.400 -0.029 0.000 2.144 288 D HA -0.160 4.482 4.640 0.004 0.000 0.199 288 D C 1.626 177.871 176.300 -0.092 0.000 0.984 288 D CA 1.584 55.579 54.000 -0.008 0.000 0.834 288 D CB -0.274 40.539 40.800 0.021 0.000 0.955 288 D HN 0.671 nan 8.370 nan 0.000 0.465 289 Y N 1.136 121.213 120.300 -0.372 0.000 2.243 289 Y HA -0.076 4.476 4.550 0.004 0.000 0.293 289 Y C 2.132 177.732 175.900 -0.500 0.000 1.124 289 Y CA 0.561 58.401 58.100 -0.433 0.000 1.159 289 Y CB -0.358 37.748 38.460 -0.590 0.000 1.008 289 Y HN -0.146 nan 8.280 nan 0.000 0.527 290 L N -0.446 120.205 121.223 -0.953 0.000 2.012 290 L HA -0.193 4.149 4.340 0.004 0.000 0.210 290 L C 1.195 177.631 176.870 -0.724 0.000 1.073 290 L CA 1.981 56.180 54.840 -1.068 0.000 0.748 290 L CB -0.875 40.340 42.059 -1.407 0.000 0.891 290 L HN 0.202 nan 8.230 nan 0.000 0.431 291 F N -1.251 118.604 119.950 -0.159 0.000 2.639 291 F HA 0.257 4.787 4.527 0.004 0.000 0.300 291 F C 2.057 177.787 175.800 -0.117 0.000 1.109 291 F CA -0.307 57.650 58.000 -0.072 0.000 1.335 291 F CB -0.672 38.299 39.000 -0.047 0.000 1.014 291 F HN -0.046 nan 8.300 nan 0.000 0.537 292 R N 1.058 121.492 120.500 -0.111 0.000 2.119 292 R HA -0.176 4.166 4.340 0.004 0.000 0.246 292 R C 0.655 176.860 176.300 -0.158 0.000 1.146 292 R CA 1.826 57.825 56.100 -0.168 0.000 0.962 292 R CB -0.414 29.692 30.300 -0.324 0.000 0.863 292 R HN 0.225 nan 8.270 nan 0.000 0.442 293 D N -0.880 119.400 120.400 -0.201 0.000 2.328 293 D HA 0.209 4.851 4.640 0.004 0.000 0.221 293 D C 0.460 176.706 176.300 -0.089 0.000 1.072 293 D CA 0.778 54.690 54.000 -0.147 0.000 0.850 293 D CB 0.546 41.239 40.800 -0.179 0.000 0.922 293 D HN 0.420 nan 8.370 nan 0.000 0.516 294 G N 0.176 108.959 108.800 -0.029 0.000 2.402 294 G HA2 0.123 4.085 3.960 0.004 0.000 0.666 294 G HA3 0.123 4.085 3.960 0.004 0.000 0.666 294 G C -0.181 174.806 174.900 0.146 0.000 1.402 294 G CA -0.336 44.704 45.100 -0.100 0.000 0.920 294 G HN 0.138 nan 8.290 nan 0.000 0.651 295 S N -0.108 115.622 115.700 0.050 0.000 2.677 295 S HA 0.924 5.397 4.470 0.004 0.000 0.290 295 S C 0.311 174.986 174.600 0.126 0.000 1.124 295 S CA -0.586 57.649 58.200 0.058 0.000 1.017 295 S CB 1.524 64.521 63.200 -0.339 0.000 1.215 295 S HN 0.910 nan 8.310 nan 0.000 0.524 296 M N 0.413 120.018 119.600 0.008 0.000 2.619 296 M HA 0.465 4.947 4.480 0.004 0.000 0.297 296 M C -0.995 175.260 176.300 -0.075 0.000 1.229 296 M CA -0.875 54.431 55.300 0.011 0.000 0.860 296 M CB 1.785 34.353 32.600 -0.053 0.000 1.741 296 M HN 0.465 nan 8.290 nan 0.000 0.462 297 I N 2.195 122.720 120.570 -0.075 0.000 2.741 297 I HA 0.029 4.201 4.170 0.004 0.000 0.288 297 I C 1.338 177.387 176.117 -0.114 0.000 1.192 297 I CA 1.407 62.654 61.300 -0.089 0.000 1.426 297 I CB -0.495 37.455 38.000 -0.084 0.000 1.367 297 I HN 1.067 nan 8.210 nan 0.000 0.563 298 G N 5.404 114.153 108.800 -0.084 0.000 2.184 298 G HA2 -0.269 3.693 3.960 0.004 0.000 0.264 298 G HA3 -0.269 3.693 3.960 0.004 0.000 0.264 298 G C -0.109 174.790 174.900 -0.001 0.000 0.975 298 G CA 0.248 45.321 45.100 -0.046 0.000 0.642 298 G HN 0.552 nan 8.290 nan 0.000 0.536 299 L N 1.171 122.355 121.223 -0.066 0.000 2.555 299 L HA 0.705 5.048 4.340 0.004 0.000 0.264 299 L C -0.700 175.973 176.870 -0.328 0.000 0.972 299 L CA -0.271 54.549 54.840 -0.033 0.000 0.876 299 L CB 1.298 43.393 42.059 0.060 0.000 1.216 299 L HN 0.551 nan 8.230 nan 0.000 0.415 300 N N 1.839 120.234 118.700 -0.508 0.000 3.039 300 N HA 0.333 5.076 4.740 0.004 0.000 0.257 300 N C 0.097 175.188 175.510 -0.699 0.000 1.497 300 N CA -0.615 51.761 53.050 -1.123 0.000 0.861 300 N CB 0.741 38.886 38.487 -0.572 0.000 1.479 300 N HN 0.270 nan 8.380 nan 0.000 0.547 301 K N -0.418 119.674 120.400 -0.513 0.000 2.103 301 K HA -0.151 4.172 4.320 0.004 0.000 0.207 301 K C 0.325 176.944 176.600 0.033 0.000 1.048 301 K CA 2.031 58.341 56.287 0.039 0.000 0.930 301 K CB -0.393 32.174 32.500 0.112 0.000 0.716 301 K HN 0.566 nan 8.250 nan 0.000 0.444 302 D N 0.203 120.580 120.400 -0.038 0.000 2.117 302 D HA -0.119 4.524 4.640 0.004 0.000 0.197 302 D C 1.763 178.075 176.300 0.021 0.000 0.987 302 D CA 1.437 55.434 54.000 -0.005 0.000 0.829 302 D CB 0.078 40.864 40.800 -0.025 0.000 0.961 302 D HN 0.217 nan 8.370 nan 0.000 0.460 303 I N 0.042 120.621 120.570 0.014 0.000 2.252 303 I HA -0.193 3.979 4.170 0.004 0.000 0.245 303 I C 2.076 178.270 176.117 0.129 0.000 1.102 303 I CA 0.372 61.709 61.300 0.060 0.000 1.385 303 I CB -0.070 37.964 38.000 0.056 0.000 1.064 303 I HN 0.094 nan 8.210 nan 0.000 0.414 304 L N 0.440 121.764 121.223 0.168 0.000 2.046 304 L HA -0.239 4.104 4.340 0.004 0.000 0.208 304 L C 2.535 179.523 176.870 0.198 0.000 1.077 304 L CA 1.870 56.864 54.840 0.257 0.000 0.747 304 L CB -0.718 41.557 42.059 0.359 0.000 0.896 304 L HN 0.302 nan 8.230 nan 0.000 0.432 305 C N -0.736 118.639 119.300 0.125 0.000 2.432 305 C HA -0.182 4.280 4.460 0.004 0.000 0.277 305 C C 2.715 177.695 174.990 -0.016 0.000 1.249 305 C CA 0.950 59.993 59.018 0.043 0.000 1.725 305 C CB -0.866 26.893 27.740 0.032 0.000 2.028 305 C HN 0.610 nan 8.230 nan 0.000 0.477 306 Q N -1.103 118.713 119.800 0.026 0.000 2.135 306 Q HA -0.240 4.102 4.340 0.004 0.000 0.204 306 Q C 2.028 178.072 176.000 0.073 0.000 0.981 306 Q CA 1.876 57.690 55.803 0.017 0.000 0.856 306 Q CB -0.343 28.419 28.738 0.038 0.000 0.902 306 Q HN 0.828 nan 8.270 nan 0.000 0.425 307 Y N 0.664 120.974 120.300 0.016 0.000 2.220 307 Y HA -0.172 4.381 4.550 0.004 0.000 0.291 307 Y C 2.059 178.013 175.900 0.090 0.000 1.129 307 Y CA 0.734 58.879 58.100 0.074 0.000 1.161 307 Y CB -0.244 38.261 38.460 0.076 0.000 0.997 307 Y HN -0.167 nan 8.280 nan 0.000 0.522 308 V N 0.828 120.727 119.914 -0.025 0.000 2.287 308 V HA -0.330 3.793 4.120 0.004 0.000 0.248 308 V C 2.196 178.125 176.094 -0.275 0.000 1.053 308 V CA 2.434 64.650 62.300 -0.140 0.000 1.027 308 V CB -0.578 31.203 31.823 -0.070 0.000 0.646 308 V HN 0.442 nan 8.190 nan 0.000 0.447 309 E N -1.020 118.923 120.200 -0.429 0.000 2.106 309 E HA -0.249 4.103 4.350 0.004 0.000 0.192 309 E C 2.127 178.618 176.600 -0.181 0.000 0.984 309 E CA 1.612 57.588 56.400 -0.707 0.000 0.806 309 E CB -0.285 28.896 29.700 -0.866 0.000 0.750 309 E HN 0.758 nan 8.360 nan 0.000 0.458 310 Y N 1.436 121.604 120.300 -0.220 0.000 2.114 310 Y HA -0.237 4.315 4.550 0.004 0.000 0.284 310 Y C 2.239 178.032 175.900 -0.179 0.000 1.143 310 Y CA 1.372 59.385 58.100 -0.145 0.000 1.135 310 Y CB -0.237 38.159 38.460 -0.107 0.000 0.980 310 Y HN -0.025 nan 8.280 nan 0.000 0.499 311 I N -0.225 120.108 120.570 -0.395 0.000 2.353 311 I HA -0.208 3.964 4.170 0.004 0.000 0.248 311 I C 2.173 178.137 176.117 -0.255 0.000 1.119 311 I CA 1.919 62.952 61.300 -0.445 0.000 1.417 311 I CB -0.775 36.924 38.000 -0.502 0.000 1.078 311 I HN 0.276 nan 8.210 nan 0.000 0.421 312 T N 0.997 115.477 114.554 -0.124 0.000 2.720 312 T HA -0.157 4.196 4.350 0.004 0.000 0.268 312 T C 1.774 176.434 174.700 -0.067 0.000 1.037 312 T CA 1.693 63.803 62.100 0.018 0.000 1.144 312 T CB -0.391 68.624 68.868 0.244 0.000 0.864 312 T HN 0.318 nan 8.240 nan 0.000 0.444 313 N N 0.989 119.664 118.700 -0.041 0.000 2.120 313 N HA 0.032 4.775 4.740 0.004 0.000 0.188 313 N C 1.812 177.209 175.510 -0.189 0.000 1.024 313 N CA 0.874 53.870 53.050 -0.090 0.000 0.852 313 N CB -0.463 38.005 38.487 -0.032 0.000 1.003 313 N HN 0.387 nan 8.380 nan 0.000 0.424 314 I N 0.740 121.149 120.570 -0.269 0.000 2.179 314 I HA -0.241 3.931 4.170 0.004 0.000 0.242 314 I C 2.078 178.070 176.117 -0.208 0.000 1.088 314 I CA 0.993 62.134 61.300 -0.265 0.000 1.357 314 I CB -0.053 37.729 38.000 -0.363 0.000 1.051 314 I HN 0.080 nan 8.210 nan 0.000 0.409 315 R N 0.307 120.689 120.500 -0.197 0.000 2.092 315 R HA -0.034 4.308 4.340 0.004 0.000 0.231 315 R C 2.121 178.258 176.300 -0.272 0.000 1.119 315 R CA 1.262 57.273 56.100 -0.149 0.000 0.970 315 R CB -0.649 29.645 30.300 -0.009 0.000 0.864 315 R HN 0.428 nan 8.270 nan 0.000 0.440 316 M N 0.487 119.819 119.600 -0.446 0.000 2.175 316 M HA -0.146 4.336 4.480 0.004 0.000 0.264 316 M C 2.412 178.525 176.300 -0.312 0.000 1.063 316 M CA 1.506 56.439 55.300 -0.612 0.000 1.119 316 M CB -0.326 31.890 32.600 -0.639 0.000 1.377 316 M HN 0.122 nan 8.290 nan 0.000 0.415 317 Q N 0.555 120.226 119.800 -0.216 0.000 2.170 317 Q HA -0.156 4.187 4.340 0.004 0.000 0.203 317 Q C 1.938 177.868 176.000 -0.116 0.000 0.976 317 Q CA 1.690 57.410 55.803 -0.139 0.000 0.858 317 Q CB -0.052 28.617 28.738 -0.115 0.000 0.907 317 Q HN 0.540 nan 8.270 nan 0.000 0.433 318 A N 0.075 122.821 122.820 -0.124 0.000 2.067 318 A HA -0.064 4.259 4.320 0.004 0.000 0.219 318 A C 1.653 179.188 177.584 -0.083 0.000 1.158 318 A CA 1.307 53.287 52.037 -0.094 0.000 0.661 318 A CB -0.104 18.846 19.000 -0.084 0.000 0.801 318 A HN 0.402 nan 8.150 nan 0.000 0.452 319 V N -4.868 114.995 119.914 -0.087 0.000 3.121 319 V HA 0.610 4.732 4.120 0.004 0.000 0.344 319 V C 1.007 177.081 176.094 -0.033 0.000 1.390 319 V CA 0.336 62.610 62.300 -0.043 0.000 1.177 319 V CB -0.742 31.087 31.823 0.009 0.000 1.163 319 V HN 1.321 nan 8.190 nan 0.000 0.484 320 G N 0.800 109.567 108.800 -0.055 0.000 2.143 320 G HA2 -0.221 3.742 3.960 0.004 0.000 0.249 320 G HA3 -0.221 3.742 3.960 0.004 0.000 0.249 320 G C -0.152 174.731 174.900 -0.029 0.000 0.981 320 G CA 0.416 45.496 45.100 -0.034 0.000 0.665 320 G HN 0.580 nan 8.290 nan 0.000 0.528 321 L N 0.627 121.814 121.223 -0.061 0.000 2.379 321 L HA 0.467 4.809 4.340 0.004 0.000 0.269 321 L C 0.456 177.318 176.870 -0.013 0.000 1.084 321 L CA -1.181 53.644 54.840 -0.024 0.000 0.802 321 L CB 0.655 42.667 42.059 -0.078 0.000 1.175 321 L HN -0.013 nan 8.230 nan 0.000 0.448 322 D N 1.614 122.052 120.400 0.063 0.000 2.378 322 D HA 0.206 4.849 4.640 0.004 0.000 0.238 322 D C -0.230 176.129 176.300 0.097 0.000 1.180 322 D CA 0.153 54.192 54.000 0.065 0.000 0.895 322 D CB 0.929 41.749 40.800 0.035 0.000 1.192 322 D HN 0.209 nan 8.370 nan 0.000 0.438 323 L N 2.872 124.115 121.223 0.033 0.000 2.265 323 L HA 0.206 4.548 4.340 0.004 0.000 0.288 323 L C -1.248 175.594 176.870 -0.047 0.000 1.058 323 L CA -1.495 53.325 54.840 -0.033 0.000 0.809 323 L CB 1.079 43.122 42.059 -0.026 0.000 1.179 323 L HN 0.216 nan 8.230 nan 0.000 0.429 324 P HA 0.036 nan 4.420 nan 0.000 0.227 324 P C -0.170 176.859 177.300 -0.452 0.000 1.161 324 P CA 0.841 63.682 63.100 -0.430 0.000 0.788 324 P CB 0.258 31.391 31.700 -0.945 0.000 0.822 325 F N -0.270 119.676 119.950 -0.006 0.000 2.470 325 F HA 0.379 4.909 4.527 0.004 0.000 0.329 325 F C 1.086 176.896 175.800 0.016 0.000 1.072 325 F CA -1.508 56.496 58.000 0.007 0.000 0.989 325 F CB 0.344 39.342 39.000 -0.004 0.000 1.193 325 F HN -0.274 nan 8.300 nan 0.000 0.481 326 Q N 1.218 121.170 119.800 0.253 0.000 2.315 326 Q HA 0.070 4.412 4.340 0.004 0.000 0.289 326 Q C -0.518 175.567 176.000 0.141 0.000 1.044 326 Q CA 0.111 56.003 55.803 0.148 0.000 0.920 326 Q CB 0.626 29.437 28.738 0.122 0.000 1.214 326 Q HN 0.740 nan 8.270 nan 0.000 0.392 327 T N 5.453 120.068 114.554 0.103 0.000 2.919 327 T HA 0.320 4.672 4.350 0.004 0.000 0.302 327 T C -0.162 174.601 174.700 0.106 0.000 1.031 327 T CA -0.127 62.032 62.100 0.098 0.000 1.127 327 T CB 0.327 69.236 68.868 0.069 0.000 0.952 327 T HN 0.673 nan 8.240 nan 0.000 0.540 328 R N 0.295 120.881 120.500 0.143 0.000 2.734 328 R HA 0.673 5.015 4.340 0.004 0.000 0.271 328 R C -1.009 175.397 176.300 0.178 0.000 1.021 328 R CA -0.965 55.214 56.100 0.131 0.000 0.893 328 R CB 1.004 31.369 30.300 0.108 0.000 1.244 328 R HN 0.445 nan 8.270 nan 0.000 0.464 329 S N 0.711 116.457 115.700 0.076 0.000 2.645 329 S HA 0.132 4.604 4.470 0.004 0.000 0.266 329 S C -0.092 174.369 174.600 -0.233 0.000 1.258 329 S CA -0.669 57.544 58.200 0.022 0.000 0.990 329 S CB 0.560 63.755 63.200 -0.009 0.000 0.967 329 S HN 0.604 nan 8.310 nan 0.000 0.556 330 N N 2.716 121.096 118.700 -0.533 0.000 2.440 330 N HA 0.062 4.804 4.740 0.004 0.000 0.265 330 N C -1.395 173.843 175.510 -0.453 0.000 1.239 330 N CA -1.560 50.862 53.050 -1.045 0.000 0.909 330 N CB 0.756 38.800 38.487 -0.739 0.000 1.066 330 N HN 0.258 nan 8.380 nan 0.000 0.474 331 P HA -0.003 nan 4.420 nan 0.000 0.229 331 P C 0.264 177.480 177.300 -0.140 0.000 1.160 331 P CA 0.923 63.941 63.100 -0.137 0.000 0.777 331 P CB 0.019 31.696 31.700 -0.038 0.000 0.814 332 I N -3.767 116.617 120.570 -0.310 0.000 2.956 332 I HA 0.382 4.554 4.170 0.004 0.000 0.311 332 I C -1.983 173.681 176.117 -0.755 0.000 1.436 332 I CA -2.631 58.287 61.300 -0.638 0.000 0.872 332 I CB 1.386 38.806 38.000 -0.966 0.000 2.099 332 I HN -0.337 nan 8.210 nan 0.000 0.624 333 P HA -0.179 nan 4.420 nan 0.000 0.223 333 P C 1.336 178.577 177.300 -0.098 0.000 1.144 333 P CA 1.488 64.479 63.100 -0.183 0.000 0.783 333 P CB -0.209 31.456 31.700 -0.059 0.000 0.771 334 W N -0.570 120.757 121.300 0.046 0.000 2.611 334 W HA 0.046 4.708 4.660 0.004 0.000 0.251 334 W C 1.619 178.242 176.519 0.173 0.000 1.265 334 W CA -0.242 57.156 57.345 0.089 0.000 1.295 334 W CB -1.566 27.959 29.460 0.109 0.000 1.129 334 W HN -0.087 nan 8.180 nan 0.000 0.630 335 I N 2.198 122.611 120.570 -0.261 0.000 2.546 335 I HA -0.268 3.905 4.170 0.004 0.000 0.255 335 I C 1.824 178.012 176.117 0.119 0.000 1.163 335 I CA 1.075 62.354 61.300 -0.035 0.000 1.457 335 I CB -0.217 37.563 38.000 -0.366 0.000 1.092 335 I HN -0.138 nan 8.210 nan 0.000 0.434 336 N N 0.537 119.261 118.700 0.040 0.000 2.205 336 N HA -0.162 4.580 4.740 0.004 0.000 0.186 336 N C 1.643 177.121 175.510 -0.053 0.000 1.015 336 N CA 1.689 54.755 53.050 0.028 0.000 0.862 336 N CB -0.613 37.885 38.487 0.019 0.000 0.986 336 N HN 0.328 nan 8.380 nan 0.000 0.429 337 T N -0.250 114.234 114.554 -0.116 0.000 2.759 337 T HA -0.144 4.209 4.350 0.004 0.000 0.269 337 T C 1.325 175.658 174.700 -0.613 0.000 1.042 337 T CA 1.198 63.061 62.100 -0.395 0.000 1.140 337 T CB -0.244 68.275 68.868 -0.582 0.000 0.864 337 T HN 0.463 nan 8.240 nan 0.000 0.455 338 W N -0.122 121.001 121.300 -0.295 0.000 2.812 338 W HA 0.356 5.019 4.660 0.004 0.000 0.263 338 W C 1.522 177.739 176.519 -0.504 0.000 1.284 338 W CA -0.448 56.519 57.345 -0.631 0.000 1.430 338 W CB -0.211 28.347 29.460 -1.504 0.000 1.088 338 W HN 0.130 nan 8.180 nan 0.000 0.623 339 L N -0.463 120.718 121.223 -0.070 0.000 2.249 339 L HA 0.087 4.429 4.340 0.004 0.000 0.207 339 L C 1.167 178.035 176.870 -0.003 0.000 1.090 339 L CA 0.301 55.159 54.840 0.029 0.000 0.802 339 L CB -1.291 40.885 42.059 0.195 0.000 0.947 339 L HN -0.246 nan 8.230 nan 0.000 0.453 340 V N 0.000 119.891 119.914 -0.038 0.000 2.409 340 V HA 0.000 4.122 4.120 0.004 0.000 0.244 340 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 340 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 340 V HN 0.000 nan 8.190 nan 0.000 0.556