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 3a9w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILVTGSSGQ IGTELVPYLA EKYGKKNVIA SDIVQRDTGG IKFITLDVSN DATA SEQUENCE RDEIDRAVEK YSIDAIFHLA GILSAKGEKD PALAYKVNMN GTYNILEAAK DATA SEQUENCE QHRVEKVVIP STIGVFGPET PKNKVPSITI TRPRTMFGVT KIAAELLGQY DATA SEQUENCE YYEKFGLDVR SLRYPGIISY KAEPTAGTTD YAVEIFYYAV KREKYKCYLA DATA SEQUENCE PNRALPMMYM PDALKALVDL YEADRDKLVL RNGYNVTAYT FTPSELYSKI DATA SEQUENCE KERIPEFEIE YKEDFRDKIA ATWPESLDSS EASNEWGFSI EYDLDRTIDD DATA SEQUENCE MIDHISEKLG IEGKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 I N 4.612 125.174 120.570 -0.015 0.000 2.404 2 I HA 0.545 4.719 4.170 0.006 0.000 0.293 2 I C -1.051 175.052 176.117 -0.022 0.000 0.992 2 I CA -1.131 60.165 61.300 -0.006 0.000 1.149 2 I CB 1.710 39.703 38.000 -0.013 0.000 1.315 2 I HN 0.650 nan 8.210 nan 0.000 0.446 3 L N 8.074 129.292 121.223 -0.009 0.000 2.295 3 L HA 0.565 4.908 4.340 0.006 0.000 0.285 3 L C -0.684 176.196 176.870 0.018 0.000 1.035 3 L CA -0.283 54.534 54.840 -0.038 0.000 0.806 3 L CB 1.627 43.653 42.059 -0.054 0.000 1.214 3 L HN 0.303 nan 8.230 nan 0.000 0.426 4 V N 4.152 124.053 119.914 -0.020 0.000 2.417 4 V HA 0.485 4.609 4.120 0.006 0.000 0.291 4 V C 0.303 176.397 176.094 0.001 0.000 1.024 4 V CA -0.516 61.794 62.300 0.016 0.000 0.861 4 V CB 1.493 33.295 31.823 -0.034 0.000 0.985 4 V HN 0.858 nan 8.190 nan 0.000 0.436 5 T N 3.124 117.712 114.554 0.058 0.000 2.907 5 T HA 0.545 4.899 4.350 0.006 0.000 0.284 5 T C 0.893 175.625 174.700 0.054 0.000 1.004 5 T CA 0.774 62.918 62.100 0.073 0.000 1.063 5 T CB 1.251 70.247 68.868 0.213 0.000 0.992 5 T HN 1.432 nan 8.240 nan 0.000 0.483 6 G N 2.096 110.922 108.800 0.044 0.000 2.323 6 G HA2 -0.296 3.668 3.960 0.006 0.000 0.292 6 G HA3 -0.296 3.668 3.960 0.006 0.000 0.292 6 G C 0.950 175.871 174.900 0.036 0.000 1.040 6 G CA 0.628 45.750 45.100 0.037 0.000 0.942 6 G HN 0.942 nan 8.290 nan 0.000 0.506 7 S N -1.522 114.209 115.700 0.052 0.000 2.515 7 S HA 0.118 4.592 4.470 0.006 0.000 0.231 7 S C 2.025 176.657 174.600 0.052 0.000 0.987 7 S CA 1.355 59.583 58.200 0.047 0.000 0.936 7 S CB 0.185 63.423 63.200 0.064 0.000 0.766 7 S HN 0.494 nan 8.310 nan 0.000 0.528 8 S N 1.176 116.918 115.700 0.071 0.000 2.558 8 S HA 0.326 4.800 4.470 0.006 0.000 0.217 8 S C 1.278 175.881 174.600 0.004 0.000 0.975 8 S CA 0.154 58.377 58.200 0.039 0.000 0.912 8 S CB -0.199 63.030 63.200 0.049 0.000 0.776 8 S HN 0.761 nan 8.310 nan 0.000 0.526 9 G N 0.563 109.364 108.800 0.001 0.000 2.588 9 G HA2 0.151 4.115 3.960 0.006 0.000 0.278 9 G HA3 0.151 4.115 3.960 0.006 0.000 0.278 9 G C 0.498 175.374 174.900 -0.040 0.000 1.307 9 G CA -0.377 44.713 45.100 -0.016 0.000 1.016 9 G HN 0.253 nan 8.290 nan 0.000 0.503 10 Q N -1.261 118.509 119.800 -0.050 0.000 2.077 10 Q HA -0.159 4.185 4.340 0.006 0.000 0.206 10 Q C 2.446 178.379 176.000 -0.113 0.000 0.989 10 Q CA 1.622 57.379 55.803 -0.078 0.000 0.853 10 Q CB -0.164 28.529 28.738 -0.074 0.000 0.907 10 Q HN 0.634 nan 8.270 nan 0.000 0.418 11 I N -0.613 119.894 120.570 -0.104 0.000 2.235 11 I HA -0.110 4.064 4.170 0.006 0.000 0.241 11 I C 2.394 178.447 176.117 -0.107 0.000 1.085 11 I CA 0.833 62.057 61.300 -0.127 0.000 1.378 11 I CB -0.669 37.272 38.000 -0.098 0.000 1.076 11 I HN 0.324 nan 8.210 nan 0.000 0.415 12 G N 0.566 109.326 108.800 -0.066 0.000 2.513 12 G HA2 -0.295 3.668 3.960 0.006 0.000 0.219 12 G HA3 -0.295 3.668 3.960 0.006 0.000 0.219 12 G C 1.625 176.489 174.900 -0.060 0.000 1.160 12 G CA 1.742 46.811 45.100 -0.052 0.000 0.767 12 G HN 0.298 nan 8.290 nan 0.000 0.571 13 T N 0.564 115.081 114.554 -0.062 0.000 2.721 13 T HA -0.126 4.228 4.350 0.006 0.000 0.268 13 T C 2.128 176.774 174.700 -0.089 0.000 1.038 13 T CA 1.796 63.856 62.100 -0.066 0.000 1.145 13 T CB -0.138 68.687 68.868 -0.073 0.000 0.858 13 T HN 0.539 nan 8.240 nan 0.000 0.459 14 E N -0.373 119.752 120.200 -0.124 0.000 2.290 14 E HA 0.159 4.512 4.350 0.006 0.000 0.197 14 E C 2.003 178.538 176.600 -0.109 0.000 0.948 14 E CA -0.045 56.269 56.400 -0.143 0.000 0.895 14 E CB -0.054 29.508 29.700 -0.230 0.000 0.865 14 E HN 0.204 nan 8.360 nan 0.000 0.486 15 L N 1.188 122.332 121.223 -0.132 0.000 2.046 15 L HA -0.142 4.202 4.340 0.006 0.000 0.208 15 L C 2.160 178.981 176.870 -0.082 0.000 1.077 15 L CA 1.286 56.045 54.840 -0.134 0.000 0.747 15 L CB -0.290 41.657 42.059 -0.186 0.000 0.896 15 L HN -0.077 nan 8.230 nan 0.000 0.432 16 V N 0.925 120.793 119.914 -0.077 0.000 2.252 16 V HA -0.212 3.912 4.120 0.006 0.000 0.249 16 V C -0.278 175.797 176.094 -0.032 0.000 1.056 16 V CA 2.486 64.751 62.300 -0.059 0.000 1.022 16 V CB -1.872 29.930 31.823 -0.034 0.000 0.641 16 V HN 0.413 nan 8.190 nan 0.000 0.445 17 P HA -0.126 nan 4.420 nan 0.000 0.222 17 P C 1.455 178.750 177.300 -0.008 0.000 1.153 17 P CA 1.233 64.323 63.100 -0.016 0.000 0.798 17 P CB -0.085 31.603 31.700 -0.020 0.000 0.796 18 Y N 0.943 121.172 120.300 -0.118 0.000 2.163 18 Y HA -0.143 4.410 4.550 0.006 0.000 0.288 18 Y C 2.269 178.083 175.900 -0.143 0.000 1.136 18 Y CA 1.478 59.501 58.100 -0.127 0.000 1.147 18 Y CB -0.951 37.427 38.460 -0.137 0.000 0.987 18 Y HN -0.262 nan 8.280 nan 0.000 0.509 19 L N -0.518 120.718 121.223 0.021 0.000 2.046 19 L HA -0.242 4.102 4.340 0.006 0.000 0.208 19 L C 2.758 179.614 176.870 -0.023 0.000 1.077 19 L CA 1.203 56.034 54.840 -0.015 0.000 0.747 19 L CB -0.961 41.073 42.059 -0.042 0.000 0.896 19 L HN 0.329 nan 8.230 nan 0.000 0.432 20 A N -0.651 122.149 122.820 -0.033 0.000 1.933 20 A HA -0.238 4.086 4.320 0.006 0.000 0.218 20 A C 2.294 179.835 177.584 -0.071 0.000 1.175 20 A CA 1.646 53.670 52.037 -0.022 0.000 0.628 20 A CB -0.469 18.518 19.000 -0.022 0.000 0.814 20 A HN 0.429 nan 8.150 nan 0.000 0.444 21 E N -0.358 119.760 120.200 -0.136 0.000 2.110 21 E HA -0.216 4.137 4.350 0.006 0.000 0.193 21 E C 2.042 178.499 176.600 -0.239 0.000 0.988 21 E CA 1.506 57.800 56.400 -0.175 0.000 0.804 21 E CB -0.071 29.498 29.700 -0.218 0.000 0.745 21 E HN 0.656 nan 8.360 nan 0.000 0.458 22 K N -0.914 119.257 120.400 -0.381 0.000 2.137 22 K HA -0.087 4.237 4.320 0.006 0.000 0.202 22 K C 1.104 177.416 176.600 -0.481 0.000 1.052 22 K CA 1.006 56.962 56.287 -0.551 0.000 0.961 22 K CB 0.138 32.108 32.500 -0.884 0.000 0.741 22 K HN 0.145 nan 8.250 nan 0.000 0.452 23 Y N -0.615 119.664 120.300 -0.035 0.000 2.500 23 Y HA 0.322 4.876 4.550 0.006 0.000 0.246 23 Y C 0.296 176.192 175.900 -0.007 0.000 1.146 23 Y CA -0.308 57.791 58.100 -0.001 0.000 1.230 23 Y CB 1.733 40.211 38.460 0.030 0.000 1.214 23 Y HN 0.148 nan 8.280 nan 0.000 0.526 24 G N 1.325 110.174 108.800 0.082 0.000 2.895 24 G HA2 -0.192 3.772 3.960 0.006 0.000 0.686 24 G HA3 -0.192 3.772 3.960 0.006 0.000 0.686 24 G C 0.183 175.109 174.900 0.044 0.000 1.108 24 G CA -0.645 44.485 45.100 0.050 0.000 0.761 24 G HN 0.177 nan 8.290 nan 0.000 0.611 25 K N 0.901 121.312 120.400 0.019 0.000 2.209 25 K HA -0.124 4.200 4.320 0.006 0.000 0.204 25 K C 2.608 179.215 176.600 0.013 0.000 1.048 25 K CA 1.722 58.015 56.287 0.010 0.000 0.940 25 K CB -0.075 32.426 32.500 0.002 0.000 0.729 25 K HN 0.754 nan 8.250 nan 0.000 0.451 26 K N 0.123 120.536 120.400 0.022 0.000 2.288 26 K HA -0.009 4.315 4.320 0.006 0.000 0.201 26 K C 1.026 177.641 176.600 0.024 0.000 1.048 26 K CA 0.927 57.228 56.287 0.024 0.000 0.956 26 K CB 0.034 32.552 32.500 0.030 0.000 0.746 26 K HN 0.003 nan 8.250 nan 0.000 0.461 27 N N 1.264 119.983 118.700 0.032 0.000 2.322 27 N HA 0.064 4.807 4.740 0.006 0.000 0.194 27 N C -0.732 174.784 175.510 0.009 0.000 1.126 27 N CA 0.163 53.231 53.050 0.030 0.000 0.845 27 N CB 0.978 39.497 38.487 0.053 0.000 0.976 27 N HN -0.023 nan 8.380 nan 0.000 0.475 28 V N 2.275 122.185 119.914 -0.008 0.000 2.487 28 V HA 0.408 4.532 4.120 0.006 0.000 0.298 28 V C -0.318 175.723 176.094 -0.088 0.000 1.028 28 V CA -0.733 61.545 62.300 -0.037 0.000 0.860 28 V CB 2.552 34.363 31.823 -0.021 0.000 0.991 28 V HN -0.048 nan 8.190 nan 0.000 0.427 29 I N 3.911 124.398 120.570 -0.139 0.000 2.355 29 I HA 0.591 4.765 4.170 0.006 0.000 0.288 29 I C 0.544 176.551 176.117 -0.183 0.000 0.999 29 I CA -0.460 60.702 61.300 -0.230 0.000 1.163 29 I CB 1.480 39.229 38.000 -0.419 0.000 1.316 29 I HN 0.706 nan 8.210 nan 0.000 0.454 30 A N 5.566 128.297 122.820 -0.148 0.000 2.363 30 A HA 0.686 5.010 4.320 0.006 0.000 0.270 30 A C 0.268 177.655 177.584 -0.329 0.000 1.121 30 A CA -0.205 51.767 52.037 -0.108 0.000 0.800 30 A CB 0.480 19.531 19.000 0.085 0.000 1.052 30 A HN 0.825 nan 8.150 nan 0.000 0.493 31 S N 1.425 116.950 115.700 -0.291 0.000 2.541 31 S HA 0.804 5.278 4.470 0.006 0.000 0.271 31 S C -1.313 173.180 174.600 -0.178 0.000 1.133 31 S CA -0.634 57.282 58.200 -0.474 0.000 0.876 31 S CB 2.263 65.263 63.200 -0.332 0.000 1.105 31 S HN 0.807 nan 8.310 nan 0.000 0.470 32 D N -0.059 120.259 120.400 -0.137 0.000 2.725 32 D HA 0.279 4.923 4.640 0.006 0.000 0.292 32 D C 0.543 176.927 176.300 0.139 0.000 1.288 32 D CA -0.390 53.672 54.000 0.103 0.000 0.784 32 D CB 1.395 42.347 40.800 0.252 0.000 1.308 32 D HN 0.675 nan 8.370 nan 0.000 0.429 33 I N -1.233 119.412 120.570 0.124 0.000 3.419 33 I HA 0.213 4.387 4.170 0.006 0.000 0.286 33 I C 0.172 176.370 176.117 0.136 0.000 1.268 33 I CA 0.136 61.505 61.300 0.113 0.000 1.414 33 I CB 0.235 38.279 38.000 0.073 0.000 1.074 33 I HN -0.060 nan 8.210 nan 0.000 0.457 34 V N 2.005 122.010 119.914 0.151 0.000 2.444 34 V HA 0.327 4.451 4.120 0.006 0.000 0.294 34 V C -0.230 175.898 176.094 0.057 0.000 1.022 34 V CA -0.551 61.801 62.300 0.086 0.000 0.850 34 V CB 1.367 33.214 31.823 0.039 0.000 0.992 34 V HN 0.293 nan 8.190 nan 0.000 0.426 35 Q N 4.501 124.226 119.800 -0.124 0.000 2.299 35 Q HA 0.555 4.899 4.340 0.006 0.000 0.246 35 Q C -0.724 175.033 176.000 -0.405 0.000 0.935 35 Q CA -0.457 54.967 55.803 -0.631 0.000 0.887 35 Q CB 0.978 29.179 28.738 -0.894 0.000 1.223 35 Q HN 0.687 nan 8.270 nan 0.000 0.439 36 R N 2.181 122.402 120.500 -0.465 0.000 2.739 36 R HA 0.157 4.501 4.340 0.006 0.000 0.271 36 R C -1.504 174.655 176.300 -0.234 0.000 1.010 36 R CA -0.946 55.005 56.100 -0.248 0.000 0.897 36 R CB 1.045 31.266 30.300 -0.131 0.000 1.236 36 R HN 0.866 nan 8.270 nan 0.000 0.466 37 D N 0.742 121.057 120.400 -0.143 0.000 2.520 37 D HA -0.063 4.581 4.640 0.006 0.000 0.243 37 D C 0.817 177.073 176.300 -0.073 0.000 1.160 37 D CA 0.647 54.587 54.000 -0.101 0.000 0.877 37 D CB 0.808 41.569 40.800 -0.064 0.000 1.150 37 D HN 0.546 nan 8.370 nan 0.000 0.494 38 T N 0.927 115.449 114.554 -0.052 0.000 3.092 38 T HA 0.309 4.663 4.350 0.006 0.000 0.258 38 T C 1.447 176.142 174.700 -0.008 0.000 1.031 38 T CA -0.059 62.035 62.100 -0.011 0.000 0.925 38 T CB 0.105 68.999 68.868 0.044 0.000 1.036 38 T HN 0.773 nan 8.240 nan 0.000 0.544 39 G N 0.951 109.742 108.800 -0.016 0.000 2.295 39 G HA2 0.159 4.123 3.960 0.006 0.000 0.287 39 G HA3 0.159 4.123 3.960 0.006 0.000 0.287 39 G C 1.035 175.932 174.900 -0.005 0.000 1.055 39 G CA 0.244 45.337 45.100 -0.012 0.000 0.922 39 G HN 1.759 nan 8.290 nan 0.000 0.503 40 G N -1.850 106.950 108.800 0.000 0.000 2.175 40 G HA2 -0.218 3.746 3.960 0.006 0.000 0.244 40 G HA3 -0.218 3.746 3.960 0.006 0.000 0.244 40 G C 0.384 175.290 174.900 0.011 0.000 0.982 40 G CA 0.343 45.447 45.100 0.006 0.000 0.641 40 G HN 1.331 nan 8.290 nan 0.000 0.527 41 I N 0.757 121.335 120.570 0.013 0.000 2.428 41 I HA 0.363 4.537 4.170 0.006 0.000 0.289 41 I C 0.818 176.951 176.117 0.027 0.000 1.019 41 I CA -1.035 60.271 61.300 0.011 0.000 1.351 41 I CB 1.263 39.265 38.000 0.003 0.000 1.412 41 I HN 0.011 nan 8.210 nan 0.000 0.513 42 K N 5.945 126.345 120.400 0.000 0.000 2.491 42 K HA -0.013 4.311 4.320 0.006 0.000 0.279 42 K C -1.181 175.422 176.600 0.005 0.000 1.026 42 K CA 0.790 57.070 56.287 -0.011 0.000 1.070 42 K CB -0.012 32.433 32.500 -0.090 0.000 0.887 42 K HN 0.383 nan 8.250 nan 0.000 0.481 43 F N 6.718 126.622 119.950 -0.077 0.000 2.482 43 F HA 0.484 5.015 4.527 0.006 0.000 0.331 43 F C -0.519 175.244 175.800 -0.060 0.000 1.115 43 F CA -1.136 56.822 58.000 -0.071 0.000 0.955 43 F CB 0.856 39.831 39.000 -0.042 0.000 1.136 43 F HN 0.496 nan 8.300 nan 0.000 0.452 44 I N 2.385 122.487 120.570 -0.780 0.000 2.569 44 I HA 0.514 4.688 4.170 0.006 0.000 0.296 44 I C -0.627 175.062 176.117 -0.712 0.000 1.028 44 I CA -0.687 60.315 61.300 -0.498 0.000 1.082 44 I CB 1.975 39.811 38.000 -0.272 0.000 1.264 44 I HN 0.398 nan 8.210 nan 0.000 0.429 45 T N 6.604 121.025 114.554 -0.223 0.000 2.853 45 T HA 0.449 4.803 4.350 0.006 0.000 0.298 45 T C -0.488 174.155 174.700 -0.096 0.000 0.978 45 T CA 0.266 62.323 62.100 -0.072 0.000 1.152 45 T CB 0.374 69.290 68.868 0.081 0.000 0.914 45 T HN 0.471 nan 8.240 nan 0.000 0.539 46 L N 4.181 125.353 121.223 -0.085 0.000 2.580 46 L HA 0.403 4.747 4.340 0.006 0.000 0.266 46 L C -1.518 175.344 176.870 -0.013 0.000 0.955 46 L CA -0.624 54.182 54.840 -0.056 0.000 0.886 46 L CB 2.052 44.054 42.059 -0.094 0.000 1.263 46 L HN 0.435 nan 8.230 nan 0.000 0.406 47 D N 3.531 123.934 120.400 0.005 0.000 2.396 47 D HA 0.199 4.843 4.640 0.006 0.000 0.225 47 D C 1.251 177.562 176.300 0.019 0.000 1.121 47 D CA -0.083 53.931 54.000 0.023 0.000 0.853 47 D CB 1.619 42.436 40.800 0.029 0.000 1.043 47 D HN 0.455 nan 8.370 nan 0.000 0.500 48 V N 2.261 122.194 119.914 0.031 0.000 2.867 48 V HA -0.146 3.978 4.120 0.006 0.000 0.260 48 V C 1.728 177.837 176.094 0.025 0.000 1.099 48 V CA 1.750 64.065 62.300 0.024 0.000 1.122 48 V CB -1.059 30.810 31.823 0.077 0.000 0.708 48 V HN 0.522 nan 8.190 nan 0.000 0.490 49 S N 0.188 115.911 115.700 0.038 0.000 2.603 49 S HA 0.055 4.529 4.470 0.006 0.000 0.220 49 S C 0.919 175.541 174.600 0.036 0.000 0.967 49 S CA 0.418 58.642 58.200 0.041 0.000 0.920 49 S CB -0.742 62.487 63.200 0.049 0.000 0.773 49 S HN 0.688 nan 8.310 nan 0.000 0.529 50 N N 1.491 120.206 118.700 0.025 0.000 2.558 50 N HA 0.294 5.038 4.740 0.006 0.000 0.242 50 N C 0.580 176.097 175.510 0.011 0.000 0.979 50 N CA -0.552 52.511 53.050 0.022 0.000 0.931 50 N CB 1.464 39.963 38.487 0.019 0.000 1.122 50 N HN 0.192 nan 8.380 nan 0.000 0.508 51 R N 3.279 123.791 120.500 0.020 0.000 2.096 51 R HA -0.116 4.228 4.340 0.006 0.000 0.235 51 R C 1.167 177.469 176.300 0.005 0.000 1.127 51 R CA 2.095 58.203 56.100 0.013 0.000 0.968 51 R CB -0.416 29.907 30.300 0.038 0.000 0.861 51 R HN 0.687 nan 8.270 nan 0.000 0.440 52 D N -0.318 120.089 120.400 0.012 0.000 2.178 52 D HA -0.148 4.496 4.640 0.006 0.000 0.202 52 D C 1.385 177.681 176.300 -0.005 0.000 0.974 52 D CA 1.340 55.346 54.000 0.010 0.000 0.841 52 D CB 0.043 40.852 40.800 0.015 0.000 0.953 52 D HN 0.505 nan 8.370 nan 0.000 0.478 53 E N -0.080 120.115 120.200 -0.008 0.000 2.051 53 E HA -0.142 4.212 4.350 0.006 0.000 0.192 53 E C 2.359 178.936 176.600 -0.039 0.000 0.991 53 E CA 0.918 57.308 56.400 -0.016 0.000 0.799 53 E CB -0.094 29.600 29.700 -0.011 0.000 0.748 53 E HN 0.447 nan 8.360 nan 0.000 0.449 54 I N 1.680 122.219 120.570 -0.052 0.000 2.151 54 I HA -0.310 3.864 4.170 0.006 0.000 0.243 54 I C 1.978 178.011 176.117 -0.140 0.000 1.080 54 I CA 1.165 62.411 61.300 -0.091 0.000 1.339 54 I CB -0.331 37.609 38.000 -0.100 0.000 1.039 54 I HN 0.052 nan 8.210 nan 0.000 0.409 55 D N 0.722 121.050 120.400 -0.120 0.000 2.092 55 D HA -0.160 4.484 4.640 0.006 0.000 0.193 55 D C 2.355 178.560 176.300 -0.159 0.000 0.994 55 D CA 1.265 55.163 54.000 -0.170 0.000 0.828 55 D CB -0.288 40.524 40.800 0.018 0.000 0.963 55 D HN 0.297 nan 8.370 nan 0.000 0.450 56 R N 0.653 121.109 120.500 -0.073 0.000 2.091 56 R HA -0.068 4.276 4.340 0.006 0.000 0.238 56 R C 2.297 178.564 176.300 -0.055 0.000 1.136 56 R CA 1.301 57.369 56.100 -0.053 0.000 0.959 56 R CB -0.391 29.893 30.300 -0.027 0.000 0.856 56 R HN 0.123 nan 8.270 nan 0.000 0.437 57 A N 0.924 123.725 122.820 -0.030 0.000 1.858 57 A HA -0.109 4.215 4.320 0.006 0.000 0.216 57 A C 2.447 180.059 177.584 0.047 0.000 1.190 57 A CA 1.431 53.508 52.037 0.066 0.000 0.617 57 A CB -0.657 18.359 19.000 0.027 0.000 0.827 57 A HN 0.109 nan 8.150 nan 0.000 0.443 58 V N 0.433 120.286 119.914 -0.102 0.000 2.332 58 V HA -0.284 3.840 4.120 0.006 0.000 0.248 58 V C 2.610 178.627 176.094 -0.129 0.000 1.055 58 V CA 2.364 64.569 62.300 -0.158 0.000 1.038 58 V CB -0.721 30.889 31.823 -0.356 0.000 0.651 58 V HN 0.735 nan 8.190 nan 0.000 0.450 59 E N 0.713 120.815 120.200 -0.163 0.000 2.012 59 E HA -0.318 4.036 4.350 0.006 0.000 0.197 59 E C 2.366 178.911 176.600 -0.093 0.000 1.007 59 E CA 2.092 58.450 56.400 -0.071 0.000 0.816 59 E CB -0.185 29.493 29.700 -0.037 0.000 0.762 59 E HN 0.580 nan 8.360 nan 0.000 0.451 60 K N -0.785 119.518 120.400 -0.162 0.000 2.074 60 K HA -0.187 4.137 4.320 0.006 0.000 0.209 60 K C 1.367 177.702 176.600 -0.442 0.000 1.048 60 K CA 1.730 57.803 56.287 -0.357 0.000 0.926 60 K CB -0.162 31.989 32.500 -0.582 0.000 0.713 60 K HN 0.191 nan 8.250 nan 0.000 0.444 61 Y N 0.329 120.603 120.300 -0.045 0.000 2.555 61 Y HA 0.265 4.818 4.550 0.006 0.000 0.259 61 Y C 0.117 175.998 175.900 -0.032 0.000 1.179 61 Y CA -0.207 57.870 58.100 -0.037 0.000 1.230 61 Y CB 0.641 39.073 38.460 -0.046 0.000 1.146 61 Y HN -0.079 nan 8.280 nan 0.000 0.526 62 S N 1.079 116.811 115.700 0.053 0.000 3.550 62 S HA -0.165 4.309 4.470 0.006 0.000 0.372 62 S C 0.099 174.726 174.600 0.044 0.000 0.966 62 S CA -0.016 58.206 58.200 0.037 0.000 1.229 62 S CB -1.660 61.557 63.200 0.028 0.000 0.917 62 S HN 0.225 nan 8.310 nan 0.000 0.496 63 I N 2.145 122.738 120.570 0.039 0.000 2.683 63 I HA 0.025 4.199 4.170 0.006 0.000 0.286 63 I C 1.473 177.598 176.117 0.012 0.000 1.175 63 I CA 0.196 61.508 61.300 0.021 0.000 1.429 63 I CB 0.321 38.318 38.000 -0.005 0.000 1.371 63 I HN 0.305 nan 8.210 nan 0.000 0.569 64 D N 4.608 125.017 120.400 0.015 0.000 2.388 64 D HA 0.269 4.912 4.640 0.006 0.000 0.208 64 D C 0.460 176.773 176.300 0.022 0.000 1.035 64 D CA 0.487 54.498 54.000 0.018 0.000 0.875 64 D CB 1.085 41.898 40.800 0.020 0.000 0.984 64 D HN 0.600 nan 8.370 nan 0.000 0.508 65 A N 0.608 123.436 122.820 0.013 0.000 2.566 65 A HA 0.646 4.970 4.320 0.006 0.000 0.297 65 A C -1.486 176.072 177.584 -0.043 0.000 1.059 65 A CA -0.580 51.455 52.037 -0.004 0.000 0.691 65 A CB 1.341 20.374 19.000 0.055 0.000 1.282 65 A HN 0.015 nan 8.150 nan 0.000 0.401 66 I N 1.260 121.764 120.570 -0.110 0.000 2.447 66 I HA 0.389 4.563 4.170 0.006 0.000 0.287 66 I C -1.426 174.599 176.117 -0.155 0.000 1.023 66 I CA -0.265 60.995 61.300 -0.066 0.000 1.083 66 I CB 1.853 39.809 38.000 -0.074 0.000 1.245 66 I HN 0.553 nan 8.210 nan 0.000 0.434 67 F N 4.518 124.413 119.950 -0.093 0.000 2.335 67 F HA 0.222 4.753 4.527 0.007 0.000 0.365 67 F C 0.546 176.357 175.800 0.017 0.000 1.122 67 F CA -0.518 57.441 58.000 -0.067 0.000 1.151 67 F CB 0.139 39.075 39.000 -0.107 0.000 1.282 67 F HN 0.435 nan 8.300 nan 0.000 0.513 68 H N 4.860 123.944 119.070 0.024 0.000 2.908 68 H HA 0.336 4.896 4.556 0.006 0.000 0.269 68 H C 0.244 175.591 175.328 0.032 0.000 1.303 68 H CA -0.376 55.675 56.048 0.004 0.000 1.341 68 H CB 0.269 30.003 29.762 -0.047 0.000 1.519 68 H HN 0.670 nan 8.280 nan 0.000 0.505 69 L N 2.806 123.985 121.223 -0.075 0.000 2.554 69 L HA 0.383 4.727 4.340 0.006 0.000 0.225 69 L C 1.274 178.049 176.870 -0.158 0.000 1.104 69 L CA 0.004 54.780 54.840 -0.107 0.000 0.866 69 L CB -0.135 41.923 42.059 -0.001 0.000 1.047 69 L HN 0.502 nan 8.230 nan 0.000 0.468 70 A N 1.053 123.765 122.820 -0.181 0.000 2.520 70 A HA 0.513 4.837 4.320 0.006 0.000 0.245 70 A C 0.665 178.185 177.584 -0.106 0.000 1.072 70 A CA 0.871 52.867 52.037 -0.069 0.000 0.761 70 A CB -0.283 18.762 19.000 0.074 0.000 1.004 70 A HN 0.374 nan 8.150 nan 0.000 0.499 71 G N 0.695 109.486 108.800 -0.013 0.000 2.328 71 G HA2 0.435 4.399 3.960 0.006 0.000 0.299 71 G HA3 0.435 4.399 3.960 0.006 0.000 0.299 71 G C -1.290 173.645 174.900 0.059 0.000 1.435 71 G CA -0.894 44.224 45.100 0.030 0.000 0.865 71 G HN 0.584 nan 8.290 nan 0.000 0.601 72 I N 1.326 121.953 120.570 0.096 0.000 2.336 72 I HA 0.446 4.620 4.170 0.006 0.000 0.292 72 I C 0.835 176.998 176.117 0.077 0.000 0.991 72 I CA -0.522 60.825 61.300 0.079 0.000 1.227 72 I CB 0.875 38.932 38.000 0.095 0.000 1.366 72 I HN 0.395 nan 8.210 nan 0.000 0.466 73 L N 3.970 125.133 121.223 -0.100 0.000 2.567 73 L HA 0.266 4.610 4.340 0.006 0.000 0.238 73 L C 1.862 178.380 176.870 -0.587 0.000 1.168 73 L CA -0.243 54.292 54.840 -0.508 0.000 0.817 73 L CB 0.550 42.390 42.059 -0.365 0.000 1.409 73 L HN 0.750 nan 8.230 nan 0.000 0.502 74 S N -0.073 115.094 115.700 -0.888 0.000 2.348 74 S HA -0.206 4.268 4.470 0.006 0.000 0.221 74 S C 1.784 176.382 174.600 -0.002 0.000 1.033 74 S CA 0.974 58.993 58.200 -0.301 0.000 1.010 74 S CB -0.606 62.616 63.200 0.037 0.000 0.891 74 S HN 0.690 nan 8.310 nan 0.000 0.442 75 A N 2.503 125.309 122.820 -0.023 0.000 1.841 75 A HA -0.017 4.307 4.320 0.006 0.000 0.214 75 A C 2.254 179.951 177.584 0.189 0.000 1.195 75 A CA 1.808 53.914 52.037 0.114 0.000 0.611 75 A CB -0.954 18.047 19.000 0.002 0.000 0.835 75 A HN 0.610 nan 8.150 nan 0.000 0.443 76 K N -0.537 119.911 120.400 0.080 0.000 2.074 76 K HA -0.161 4.163 4.320 0.006 0.000 0.209 76 K C 1.926 178.571 176.600 0.074 0.000 1.048 76 K CA 1.750 58.075 56.287 0.064 0.000 0.926 76 K CB -0.636 31.880 32.500 0.027 0.000 0.713 76 K HN 0.395 nan 8.250 nan 0.000 0.444 77 G N 0.690 109.540 108.800 0.083 0.000 2.442 77 G HA2 -0.237 3.727 3.960 0.006 0.000 0.219 77 G HA3 -0.237 3.727 3.960 0.006 0.000 0.219 77 G C 1.227 176.205 174.900 0.130 0.000 1.141 77 G CA 0.712 45.888 45.100 0.126 0.000 0.763 77 G HN 0.319 nan 8.290 nan 0.000 0.554 78 E N 0.612 120.900 120.200 0.148 0.000 2.216 78 E HA 0.000 4.354 4.350 0.006 0.000 0.192 78 E C 2.412 179.025 176.600 0.022 0.000 0.988 78 E CA 0.488 56.961 56.400 0.122 0.000 0.834 78 E CB -0.089 29.735 29.700 0.206 0.000 0.772 78 E HN 0.459 nan 8.360 nan 0.000 0.479 79 K N 0.308 120.708 120.400 -0.000 0.000 2.217 79 K HA -0.064 4.260 4.320 0.006 0.000 0.202 79 K C 0.397 176.985 176.600 -0.020 0.000 1.051 79 K CA 0.731 56.980 56.287 -0.063 0.000 0.952 79 K CB 0.307 32.765 32.500 -0.070 0.000 0.736 79 K HN -0.100 nan 8.250 nan 0.000 0.453 80 D N -0.600 119.813 120.400 0.021 0.000 2.714 80 D HA 0.126 4.770 4.640 0.006 0.000 0.264 80 D C -2.325 174.013 176.300 0.064 0.000 1.231 80 D CA -1.830 52.190 54.000 0.033 0.000 0.802 80 D CB 1.145 41.964 40.800 0.032 0.000 1.319 80 D HN -0.200 nan 8.370 nan 0.000 0.528 81 P HA -0.052 nan 4.420 nan 0.000 0.220 81 P C 1.214 178.584 177.300 0.117 0.000 1.148 81 P CA 0.797 63.957 63.100 0.100 0.000 0.803 81 P CB 0.349 32.095 31.700 0.077 0.000 0.782 82 A N -0.460 122.408 122.820 0.081 0.000 1.930 82 A HA -0.135 4.189 4.320 0.006 0.000 0.217 82 A C 2.113 179.772 177.584 0.125 0.000 1.175 82 A CA 1.186 53.276 52.037 0.089 0.000 0.627 82 A CB -1.541 17.484 19.000 0.042 0.000 0.815 82 A HN 0.145 nan 8.150 nan 0.000 0.443 83 L N -0.129 121.153 121.223 0.099 0.000 2.056 83 L HA -0.028 4.316 4.340 0.006 0.000 0.207 83 L C 2.663 179.605 176.870 0.118 0.000 1.078 83 L CA 2.126 57.023 54.840 0.096 0.000 0.749 83 L CB -0.922 41.179 42.059 0.071 0.000 0.901 83 L HN 0.337 nan 8.230 nan 0.000 0.433 84 A N -1.481 121.420 122.820 0.134 0.000 1.908 84 A HA -0.301 4.023 4.320 0.006 0.000 0.218 84 A C 2.319 179.993 177.584 0.151 0.000 1.181 84 A CA 1.916 54.042 52.037 0.149 0.000 0.627 84 A CB -1.208 17.900 19.000 0.179 0.000 0.818 84 A HN 0.613 nan 8.150 nan 0.000 0.445 85 Y N 0.547 120.889 120.300 0.069 0.000 2.114 85 Y HA -0.233 4.321 4.550 0.007 0.000 0.284 85 Y C 2.483 178.415 175.900 0.053 0.000 1.143 85 Y CA 2.490 60.624 58.100 0.056 0.000 1.135 85 Y CB -0.176 38.308 38.460 0.041 0.000 0.980 85 Y HN 0.318 nan 8.280 nan 0.000 0.499 86 K N -0.485 120.044 120.400 0.215 0.000 2.026 86 K HA -0.155 4.169 4.320 0.006 0.000 0.208 86 K C 1.831 178.457 176.600 0.043 0.000 1.048 86 K CA 1.934 58.300 56.287 0.132 0.000 0.929 86 K CB -0.386 32.196 32.500 0.138 0.000 0.713 86 K HN 0.300 nan 8.250 nan 0.000 0.439 87 V N 1.871 121.818 119.914 0.055 0.000 2.323 87 V HA -0.193 3.930 4.120 0.006 0.000 0.244 87 V C 1.915 178.033 176.094 0.040 0.000 1.041 87 V CA 1.885 64.217 62.300 0.054 0.000 1.025 87 V CB -0.636 31.227 31.823 0.066 0.000 0.656 87 V HN 0.376 nan 8.190 nan 0.000 0.451 88 N N -0.417 118.290 118.700 0.013 0.000 2.109 88 N HA -0.074 4.669 4.740 0.006 0.000 0.188 88 N C 1.624 177.100 175.510 -0.057 0.000 1.034 88 N CA 1.483 54.534 53.050 0.001 0.000 0.846 88 N CB -0.396 38.099 38.487 0.013 0.000 1.010 88 N HN 0.354 nan 8.380 nan 0.000 0.425 89 M N 1.079 120.551 119.600 -0.213 0.000 2.095 89 M HA 0.079 4.563 4.480 0.006 0.000 0.257 89 M C 1.212 177.411 176.300 -0.169 0.000 1.089 89 M CA 1.434 56.539 55.300 -0.324 0.000 1.138 89 M CB -0.374 31.707 32.600 -0.866 0.000 1.303 89 M HN 0.007 nan 8.290 nan 0.000 0.422 90 N N 0.138 118.737 118.700 -0.168 0.000 2.244 90 N HA -0.045 4.699 4.740 0.006 0.000 0.183 90 N C 1.733 177.272 175.510 0.049 0.000 1.016 90 N CA 1.415 54.454 53.050 -0.019 0.000 0.866 90 N CB -0.869 37.622 38.487 0.006 0.000 0.980 90 N HN 0.586 nan 8.380 nan 0.000 0.430 91 G N 0.647 109.469 108.800 0.036 0.000 2.440 91 G HA2 -0.246 3.718 3.960 0.006 0.000 0.218 91 G HA3 -0.246 3.718 3.960 0.006 0.000 0.218 91 G C 1.616 176.526 174.900 0.016 0.000 1.154 91 G CA 1.426 46.559 45.100 0.055 0.000 0.767 91 G HN 0.264 nan 8.290 nan 0.000 0.552 92 T N -0.397 114.208 114.554 0.083 0.000 2.777 92 T HA -0.113 4.241 4.350 0.006 0.000 0.266 92 T C 1.949 176.598 174.700 -0.084 0.000 1.040 92 T CA 1.187 63.306 62.100 0.031 0.000 1.141 92 T CB -0.330 68.610 68.868 0.120 0.000 0.868 92 T HN 0.344 nan 8.240 nan 0.000 0.444 93 Y N 2.431 122.668 120.300 -0.105 0.000 2.128 93 Y HA -0.234 4.320 4.550 0.006 0.000 0.284 93 Y C 2.138 177.957 175.900 -0.136 0.000 1.154 93 Y CA 1.620 59.656 58.100 -0.106 0.000 1.149 93 Y CB -0.664 37.776 38.460 -0.035 0.000 0.976 93 Y HN 0.284 nan 8.280 nan 0.000 0.505 94 N N -0.149 118.548 118.700 -0.005 0.000 2.061 94 N HA -0.256 4.488 4.740 0.006 0.000 0.193 94 N C 1.743 177.120 175.510 -0.222 0.000 1.030 94 N CA 1.498 54.502 53.050 -0.077 0.000 0.856 94 N CB -0.179 38.300 38.487 -0.014 0.000 1.023 94 N HN 0.277 nan 8.380 nan 0.000 0.424 95 I N 1.409 121.802 120.570 -0.296 0.000 2.127 95 I HA -0.241 3.933 4.170 0.006 0.000 0.241 95 I C 2.228 178.121 176.117 -0.374 0.000 1.075 95 I CA 1.294 62.371 61.300 -0.372 0.000 1.334 95 I CB -0.994 36.628 38.000 -0.631 0.000 1.040 95 I HN 0.212 nan 8.210 nan 0.000 0.405 96 L N 0.217 121.150 121.223 -0.485 0.000 2.012 96 L HA -0.249 4.095 4.340 0.006 0.000 0.210 96 L C 2.607 179.090 176.870 -0.645 0.000 1.073 96 L CA 1.562 55.993 54.840 -0.683 0.000 0.748 96 L CB -0.631 40.760 42.059 -1.114 0.000 0.891 96 L HN 0.196 nan 8.230 nan 0.000 0.431 97 E N 0.260 120.085 120.200 -0.626 0.000 2.077 97 E HA -0.195 4.159 4.350 0.006 0.000 0.193 97 E C 2.123 178.621 176.600 -0.170 0.000 0.989 97 E CA 1.454 57.640 56.400 -0.357 0.000 0.800 97 E CB -0.140 29.313 29.700 -0.412 0.000 0.746 97 E HN 0.380 nan 8.360 nan 0.000 0.452 98 A N 0.730 123.469 122.820 -0.135 0.000 1.902 98 A HA -0.083 4.241 4.320 0.006 0.000 0.217 98 A C 2.436 180.061 177.584 0.068 0.000 1.181 98 A CA 2.157 54.207 52.037 0.022 0.000 0.623 98 A CB -1.054 17.907 19.000 -0.066 0.000 0.818 98 A HN 0.380 nan 8.150 nan 0.000 0.443 99 A N -0.466 122.311 122.820 -0.071 0.000 1.902 99 A HA -0.160 4.164 4.320 0.006 0.000 0.217 99 A C 2.182 179.759 177.584 -0.011 0.000 1.181 99 A CA 1.898 53.909 52.037 -0.043 0.000 0.623 99 A CB -0.454 18.488 19.000 -0.098 0.000 0.818 99 A HN 0.414 nan 8.150 nan 0.000 0.443 100 K N -0.729 119.640 120.400 -0.050 0.000 2.063 100 K HA -0.177 4.147 4.320 0.006 0.000 0.208 100 K C 2.011 178.551 176.600 -0.100 0.000 1.048 100 K CA 1.615 57.866 56.287 -0.061 0.000 0.928 100 K CB -0.173 32.271 32.500 -0.094 0.000 0.713 100 K HN 0.446 nan 8.250 nan 0.000 0.442 101 Q N -0.450 119.285 119.800 -0.108 0.000 2.245 101 Q HA -0.032 4.312 4.340 0.006 0.000 0.201 101 Q C 0.781 176.592 176.000 -0.315 0.000 0.955 101 Q CA 0.888 56.567 55.803 -0.206 0.000 0.870 101 Q CB 0.086 28.690 28.738 -0.223 0.000 0.945 101 Q HN 0.456 nan 8.270 nan 0.000 0.461 102 H N -0.475 118.554 119.070 -0.069 0.000 2.760 102 H HA 0.354 4.914 4.556 0.006 0.000 0.301 102 H C 0.077 175.380 175.328 -0.043 0.000 1.498 102 H CA -0.648 55.369 56.048 -0.051 0.000 1.525 102 H CB 1.028 30.760 29.762 -0.049 0.000 1.771 102 H HN -0.172 nan 8.280 nan 0.000 0.827 103 R N 1.388 121.947 120.500 0.098 0.000 3.301 103 R HA 0.251 4.595 4.340 0.006 0.000 0.286 103 R C -1.116 175.205 176.300 0.036 0.000 1.386 103 R CA -0.301 55.825 56.100 0.042 0.000 1.607 103 R CB -0.074 30.236 30.300 0.016 0.000 1.305 103 R HN 0.190 nan 8.270 nan 0.000 0.637 104 V N 2.074 122.008 119.914 0.035 0.000 2.455 104 V HA 0.012 4.135 4.120 0.006 0.000 0.273 104 V C 1.591 177.691 176.094 0.010 0.000 1.045 104 V CA 0.137 62.444 62.300 0.013 0.000 0.976 104 V CB 1.456 33.274 31.823 -0.009 0.000 0.993 104 V HN 0.604 nan 8.190 nan 0.000 0.475 105 E N 4.398 124.604 120.200 0.011 0.000 2.072 105 E HA -0.028 4.326 4.350 0.006 0.000 0.190 105 E C 0.357 176.960 176.600 0.005 0.000 0.982 105 E CA 0.907 57.313 56.400 0.010 0.000 0.803 105 E CB 0.371 30.072 29.700 0.002 0.000 0.755 105 E HN 0.645 nan 8.360 nan 0.000 0.453 106 K N 0.106 120.508 120.400 0.004 0.000 2.464 106 K HA 0.443 4.767 4.320 0.006 0.000 0.253 106 K C -1.563 174.998 176.600 -0.065 0.000 0.933 106 K CA -0.747 55.532 56.287 -0.013 0.000 0.801 106 K CB 3.039 35.559 32.500 0.033 0.000 1.271 106 K HN -0.167 nan 8.250 nan 0.000 0.430 107 V N 2.299 122.154 119.914 -0.097 0.000 2.487 107 V HA 0.415 4.539 4.120 0.006 0.000 0.298 107 V C -0.685 175.290 176.094 -0.198 0.000 1.028 107 V CA -0.944 61.264 62.300 -0.153 0.000 0.860 107 V CB 1.782 33.534 31.823 -0.119 0.000 0.991 107 V HN 0.463 nan 8.190 nan 0.000 0.427 108 V N 6.049 125.769 119.914 -0.322 0.000 2.495 108 V HA 0.578 4.702 4.120 0.006 0.000 0.298 108 V C -0.361 175.632 176.094 -0.169 0.000 1.031 108 V CA -0.429 61.680 62.300 -0.320 0.000 0.871 108 V CB 1.915 33.380 31.823 -0.596 0.000 0.988 108 V HN 0.710 nan 8.190 nan 0.000 0.432 109 I N 6.572 127.078 120.570 -0.106 0.000 2.466 109 I HA 0.416 4.590 4.170 0.006 0.000 0.289 109 I C -2.551 173.513 176.117 -0.090 0.000 1.026 109 I CA -2.012 59.256 61.300 -0.054 0.000 1.078 109 I CB 3.077 41.064 38.000 -0.022 0.000 1.249 109 I HN 0.432 nan 8.210 nan 0.000 0.429 110 P HA 0.179 nan 4.420 nan 0.000 0.286 110 P C -0.387 176.870 177.300 -0.071 0.000 1.321 110 P CA -0.024 63.020 63.100 -0.094 0.000 0.790 110 P CB 1.505 33.268 31.700 0.105 0.000 0.897 111 S N 2.680 118.299 115.700 -0.136 0.000 2.552 111 S HA 0.644 5.118 4.470 0.006 0.000 0.271 111 S C -0.110 174.422 174.600 -0.113 0.000 1.168 111 S CA -0.059 58.053 58.200 -0.146 0.000 1.026 111 S CB 0.516 63.603 63.200 -0.187 0.000 1.120 111 S HN 0.552 nan 8.310 nan 0.000 0.514 112 T N -0.535 113.892 114.554 -0.210 0.000 2.885 112 T HA 0.332 4.685 4.350 0.006 0.000 0.322 112 T C 1.050 175.501 174.700 -0.415 0.000 1.387 112 T CA -0.186 61.797 62.100 -0.196 0.000 1.041 112 T CB 0.573 69.379 68.868 -0.104 0.000 1.287 112 T HN 0.606 nan 8.240 nan 0.000 0.491 113 I N 1.103 121.443 120.570 -0.384 0.000 2.623 113 I HA 0.137 4.311 4.170 0.006 0.000 0.261 113 I C 2.046 177.630 176.117 -0.888 0.000 1.204 113 I CA 1.673 62.670 61.300 -0.504 0.000 1.444 113 I CB -0.625 37.207 38.000 -0.281 0.000 1.094 113 I HN 0.660 nan 8.210 nan 0.000 0.451 114 G N 1.851 110.151 108.800 -0.833 0.000 2.527 114 G HA2 -0.174 3.790 3.960 0.006 0.000 0.219 114 G HA3 -0.174 3.790 3.960 0.006 0.000 0.219 114 G C 1.622 176.305 174.900 -0.362 0.000 1.117 114 G CA 1.044 45.831 45.100 -0.521 0.000 0.759 114 G HN 0.554 nan 8.290 nan 0.000 0.556 115 V N -2.810 116.749 119.914 -0.591 0.000 3.141 115 V HA 0.302 4.426 4.120 0.006 0.000 0.265 115 V C 0.817 176.702 176.094 -0.349 0.000 1.126 115 V CA -0.103 61.893 62.300 -0.506 0.000 1.141 115 V CB -0.954 30.512 31.823 -0.596 0.000 0.743 115 V HN 0.012 nan 8.190 nan 0.000 0.492 116 F N 1.183 121.096 119.950 -0.062 0.000 2.380 116 F HA 0.869 5.399 4.527 0.006 0.000 0.321 116 F C 0.928 176.825 175.800 0.161 0.000 1.103 116 F CA -0.566 57.451 58.000 0.028 0.000 1.067 116 F CB 0.859 39.863 39.000 0.008 0.000 1.265 116 F HN 0.174 nan 8.300 nan 0.000 0.517 117 G N -0.033 108.980 108.800 0.355 0.000 2.866 117 G HA2 0.485 4.449 3.960 0.006 0.000 0.289 117 G HA3 0.485 4.449 3.960 0.006 0.000 0.289 117 G C -2.596 172.423 174.900 0.199 0.000 1.396 117 G CA -1.372 43.888 45.100 0.266 0.000 0.848 117 G HN 0.262 nan 8.290 nan 0.000 0.515 118 P HA -0.062 nan 4.420 nan 0.000 0.217 118 P C 1.161 178.507 177.300 0.077 0.000 1.148 118 P CA 1.254 64.413 63.100 0.099 0.000 0.828 118 P CB 0.314 32.058 31.700 0.074 0.000 0.783 119 E N -1.815 118.431 120.200 0.077 0.000 2.358 119 E HA -0.013 4.341 4.350 0.006 0.000 0.195 119 E C 0.355 176.979 176.600 0.039 0.000 1.010 119 E CA 0.547 56.979 56.400 0.053 0.000 0.856 119 E CB -0.844 28.888 29.700 0.053 0.000 0.795 119 E HN 0.185 nan 8.360 nan 0.000 0.504 120 T N 3.479 118.063 114.554 0.050 0.000 2.853 120 T HA 0.129 4.483 4.350 0.006 0.000 0.298 120 T C -2.361 172.310 174.700 -0.047 0.000 0.978 120 T CA -1.273 60.818 62.100 -0.014 0.000 1.152 120 T CB 0.591 69.438 68.868 -0.034 0.000 0.914 120 T HN -0.096 nan 8.240 nan 0.000 0.539 121 P HA 0.045 nan 4.420 nan 0.000 0.264 121 P C 0.795 178.050 177.300 -0.074 0.000 1.179 121 P CA -0.200 62.863 63.100 -0.062 0.000 0.763 121 P CB 0.573 32.230 31.700 -0.071 0.000 0.806 122 K N 1.100 121.482 120.400 -0.031 0.000 2.305 122 K HA 0.083 4.407 4.320 0.006 0.000 0.199 122 K C 0.156 176.748 176.600 -0.014 0.000 1.047 122 K CA 1.055 57.336 56.287 -0.010 0.000 0.976 122 K CB -0.077 32.433 32.500 0.016 0.000 0.765 122 K HN 0.497 nan 8.250 nan 0.000 0.474 123 N N 1.583 120.270 118.700 -0.022 0.000 2.372 123 N HA 0.082 4.826 4.740 0.006 0.000 0.285 123 N C -0.554 174.941 175.510 -0.025 0.000 1.008 123 N CA -0.376 52.668 53.050 -0.011 0.000 0.880 123 N CB 1.690 40.179 38.487 0.004 0.000 1.239 123 N HN -0.220 nan 8.380 nan 0.000 0.484 124 K N -0.329 120.062 120.400 -0.015 0.000 3.156 124 K HA -0.111 4.213 4.320 0.006 0.000 0.266 124 K C -0.494 176.077 176.600 -0.048 0.000 0.966 124 K CA 0.290 56.567 56.287 -0.016 0.000 0.719 124 K CB -2.189 30.312 32.500 0.001 0.000 1.333 124 K HN 0.471 nan 8.250 nan 0.000 0.468 125 V N 0.926 120.780 119.914 -0.099 0.000 2.617 125 V HA 0.061 4.185 4.120 0.006 0.000 0.304 125 V C -0.896 175.128 176.094 -0.115 0.000 1.040 125 V CA -0.754 61.443 62.300 -0.172 0.000 1.149 125 V CB 0.150 31.736 31.823 -0.394 0.000 0.914 125 V HN 0.205 nan 8.190 nan 0.000 0.487 126 P HA 0.311 nan 4.420 nan 0.000 0.281 126 P C 0.544 177.839 177.300 -0.008 0.000 1.281 126 P CA -0.581 62.500 63.100 -0.032 0.000 0.811 126 P CB 1.192 32.880 31.700 -0.021 0.000 1.154 127 S N -0.553 115.164 115.700 0.027 0.000 2.383 127 S HA 0.016 4.490 4.470 0.006 0.000 0.227 127 S C 1.185 175.819 174.600 0.057 0.000 1.026 127 S CA 0.848 59.083 58.200 0.059 0.000 0.981 127 S CB -0.355 62.848 63.200 0.006 0.000 0.818 127 S HN 0.389 nan 8.310 nan 0.000 0.472 128 I N 2.624 123.205 120.570 0.019 0.000 2.291 128 I HA 0.402 4.576 4.170 0.006 0.000 0.292 128 I C 0.429 176.558 176.117 0.021 0.000 1.064 128 I CA 0.500 61.811 61.300 0.018 0.000 1.269 128 I CB -0.080 37.921 38.000 0.001 0.000 1.418 128 I HN 0.110 nan 8.210 nan 0.000 0.485 129 T N 6.264 120.846 114.554 0.046 0.000 2.653 129 T HA 0.533 4.887 4.350 0.006 0.000 0.306 129 T C -0.690 174.049 174.700 0.066 0.000 1.426 129 T CA -0.506 61.612 62.100 0.029 0.000 1.008 129 T CB 0.887 69.733 68.868 -0.038 0.000 1.692 129 T HN 0.229 nan 8.240 nan 0.000 0.483 130 I N 1.807 122.410 120.570 0.054 0.000 2.529 130 I HA 0.360 4.534 4.170 0.006 0.000 0.284 130 I C 0.260 176.475 176.117 0.162 0.000 1.082 130 I CA 0.150 61.498 61.300 0.080 0.000 1.406 130 I CB 1.433 39.466 38.000 0.055 0.000 1.405 130 I HN 0.439 nan 8.210 nan 0.000 0.548 131 T N 6.674 121.311 114.554 0.139 0.000 3.226 131 T HA 0.276 4.630 4.350 0.006 0.000 0.378 131 T C -0.078 174.678 174.700 0.093 0.000 1.380 131 T CA -0.447 61.743 62.100 0.149 0.000 1.396 131 T CB -0.185 68.742 68.868 0.097 0.000 1.044 131 T HN 0.496 nan 8.240 nan 0.000 0.586 132 R N 3.581 124.150 120.500 0.116 0.000 2.748 132 R HA 0.278 4.622 4.340 0.006 0.000 0.283 132 R C -2.650 173.717 176.300 0.112 0.000 1.507 132 R CA -1.879 54.277 56.100 0.093 0.000 1.666 132 R CB 0.694 31.045 30.300 0.084 0.000 1.237 132 R HN 0.300 nan 8.270 nan 0.000 0.633 133 P HA 0.013 nan 4.420 nan 0.000 0.266 133 P C -0.342 177.039 177.300 0.135 0.000 1.195 133 P CA -0.048 63.130 63.100 0.130 0.000 0.768 133 P CB 0.890 32.627 31.700 0.063 0.000 0.838 134 R N 0.300 120.904 120.500 0.172 0.000 2.472 134 R HA 0.163 4.507 4.340 0.006 0.000 0.279 134 R C 0.672 177.065 176.300 0.155 0.000 0.953 134 R CA 0.224 56.408 56.100 0.141 0.000 1.088 134 R CB -0.531 29.840 30.300 0.119 0.000 1.197 134 R HN 0.564 nan 8.270 nan 0.000 0.536 135 T N -2.823 111.856 114.554 0.208 0.000 2.888 135 T HA 0.274 4.628 4.350 0.006 0.000 0.284 135 T C 1.120 175.949 174.700 0.214 0.000 1.017 135 T CA -0.741 61.499 62.100 0.234 0.000 1.022 135 T CB 1.889 70.971 68.868 0.357 0.000 1.013 135 T HN -0.177 nan 8.240 nan 0.000 0.465 136 M N 2.081 121.805 119.600 0.207 0.000 2.149 136 M HA 0.042 4.526 4.480 0.006 0.000 0.261 136 M C 1.518 177.948 176.300 0.217 0.000 1.064 136 M CA 1.293 56.710 55.300 0.194 0.000 1.102 136 M CB -1.403 31.311 32.600 0.190 0.000 1.369 136 M HN 0.799 nan 8.290 nan 0.000 0.408 137 F N 0.286 120.308 119.950 0.121 0.000 2.065 137 F HA -0.089 4.442 4.527 0.007 0.000 0.298 137 F C 2.008 177.854 175.800 0.077 0.000 1.112 137 F CA 2.310 60.372 58.000 0.103 0.000 1.212 137 F CB -1.262 37.820 39.000 0.136 0.000 0.975 137 F HN 0.208 nan 8.300 nan 0.000 0.476 138 G N 0.061 108.842 108.800 -0.033 0.000 2.418 138 G HA2 -0.197 3.767 3.960 0.006 0.000 0.217 138 G HA3 -0.197 3.767 3.960 0.006 0.000 0.217 138 G C 1.746 176.558 174.900 -0.146 0.000 1.158 138 G CA 1.269 46.252 45.100 -0.195 0.000 0.771 138 G HN 0.399 nan 8.290 nan 0.000 0.545 139 V N 1.885 121.787 119.914 -0.020 0.000 2.255 139 V HA -0.245 3.879 4.120 0.006 0.000 0.247 139 V C 3.384 179.454 176.094 -0.041 0.000 1.051 139 V CA 2.625 64.924 62.300 -0.002 0.000 1.018 139 V CB -1.346 30.518 31.823 0.068 0.000 0.641 139 V HN 0.669 nan 8.190 nan 0.000 0.445 140 T N -1.853 112.673 114.554 -0.047 0.000 2.737 140 T HA -0.261 4.093 4.350 0.006 0.000 0.269 140 T C 1.895 176.509 174.700 -0.143 0.000 1.040 140 T CA 1.396 63.442 62.100 -0.089 0.000 1.142 140 T CB -0.294 68.531 68.868 -0.072 0.000 0.861 140 T HN 0.292 nan 8.240 nan 0.000 0.456 141 K N 0.632 120.881 120.400 -0.251 0.000 2.031 141 K HA 0.184 4.508 4.320 0.006 0.000 0.205 141 K C 2.268 178.738 176.600 -0.217 0.000 1.049 141 K CA 0.665 56.773 56.287 -0.299 0.000 0.939 141 K CB -0.815 31.355 32.500 -0.551 0.000 0.717 141 K HN 0.363 nan 8.250 nan 0.000 0.438 142 I N 1.724 122.173 120.570 -0.202 0.000 2.226 142 I HA -0.230 3.944 4.170 0.006 0.000 0.245 142 I C 2.038 178.109 176.117 -0.078 0.000 1.100 142 I CA 1.229 62.445 61.300 -0.141 0.000 1.374 142 I CB -0.597 37.332 38.000 -0.119 0.000 1.057 142 I HN 0.122 nan 8.210 nan 0.000 0.413 143 A N 0.383 123.167 122.820 -0.061 0.000 1.883 143 A HA -0.182 4.141 4.320 0.006 0.000 0.217 143 A C 2.534 180.111 177.584 -0.010 0.000 1.186 143 A CA 2.158 54.181 52.037 -0.023 0.000 0.624 143 A CB -1.392 17.596 19.000 -0.020 0.000 0.822 143 A HN 0.520 nan 8.150 nan 0.000 0.444 144 A N -0.172 122.626 122.820 -0.038 0.000 1.883 144 A HA -0.230 4.094 4.320 0.006 0.000 0.217 144 A C 1.919 179.499 177.584 -0.006 0.000 1.186 144 A CA 1.824 53.851 52.037 -0.017 0.000 0.624 144 A CB -0.637 18.339 19.000 -0.040 0.000 0.822 144 A HN 0.671 nan 8.150 nan 0.000 0.444 145 E N -0.273 119.903 120.200 -0.039 0.000 2.077 145 E HA -0.152 4.202 4.350 0.006 0.000 0.193 145 E C 1.976 178.587 176.600 0.019 0.000 0.989 145 E CA 1.194 57.576 56.400 -0.029 0.000 0.800 145 E CB -0.309 29.350 29.700 -0.070 0.000 0.746 145 E HN 0.641 nan 8.360 nan 0.000 0.452 146 L N 0.562 121.800 121.223 0.026 0.000 2.056 146 L HA -0.181 4.163 4.340 0.006 0.000 0.207 146 L C 2.453 179.407 176.870 0.141 0.000 1.078 146 L CA 0.830 55.708 54.840 0.063 0.000 0.749 146 L CB -0.302 41.779 42.059 0.037 0.000 0.901 146 L HN 0.153 nan 8.230 nan 0.000 0.433 147 L N -0.655 120.658 121.223 0.150 0.000 2.056 147 L HA -0.110 4.233 4.340 0.006 0.000 0.207 147 L C 2.697 179.766 176.870 0.330 0.000 1.078 147 L CA 1.334 56.338 54.840 0.273 0.000 0.749 147 L CB -1.147 41.050 42.059 0.229 0.000 0.901 147 L HN 0.301 nan 8.230 nan 0.000 0.433 148 G N -0.727 108.178 108.800 0.175 0.000 2.491 148 G HA2 -0.376 3.588 3.960 0.006 0.000 0.218 148 G HA3 -0.376 3.588 3.960 0.006 0.000 0.218 148 G C 1.488 176.510 174.900 0.203 0.000 1.180 148 G CA 0.925 46.112 45.100 0.146 0.000 0.774 148 G HN 0.270 nan 8.290 nan 0.000 0.562 149 Q N -0.564 119.335 119.800 0.165 0.000 2.096 149 Q HA -0.168 4.175 4.340 0.006 0.000 0.204 149 Q C 2.175 178.297 176.000 0.204 0.000 0.982 149 Q CA 1.682 57.586 55.803 0.168 0.000 0.850 149 Q CB -0.637 28.167 28.738 0.111 0.000 0.901 149 Q HN 0.593 nan 8.270 nan 0.000 0.422 150 Y N -0.672 119.701 120.300 0.122 0.000 2.165 150 Y HA -0.288 4.265 4.550 0.006 0.000 0.286 150 Y C 1.617 177.524 175.900 0.012 0.000 1.155 150 Y CA 1.890 60.019 58.100 0.048 0.000 1.164 150 Y CB -0.505 37.986 38.460 0.051 0.000 0.978 150 Y HN 0.217 nan 8.280 nan 0.000 0.513 151 Y N -1.480 118.859 120.300 0.065 0.000 2.224 151 Y HA -0.291 4.262 4.550 0.006 0.000 0.289 151 Y C 2.406 178.321 175.900 0.026 0.000 1.146 151 Y CA 2.051 60.210 58.100 0.098 0.000 1.182 151 Y CB -1.053 37.510 38.460 0.171 0.000 0.983 151 Y HN 0.330 nan 8.280 nan 0.000 0.524 152 Y N 0.986 121.323 120.300 0.061 0.000 2.109 152 Y HA -0.209 4.345 4.550 0.006 0.000 0.285 152 Y C 2.158 177.989 175.900 -0.115 0.000 1.131 152 Y CA 1.986 60.082 58.100 -0.006 0.000 1.121 152 Y CB -0.528 37.934 38.460 0.002 0.000 0.987 152 Y HN 0.144 nan 8.280 nan 0.000 0.495 153 E N -0.305 119.701 120.200 -0.323 0.000 2.110 153 E HA -0.217 4.136 4.350 0.006 0.000 0.193 153 E C 2.045 178.282 176.600 -0.605 0.000 0.988 153 E CA 1.336 57.456 56.400 -0.467 0.000 0.804 153 E CB -0.106 29.474 29.700 -0.200 0.000 0.745 153 E HN 0.194 nan 8.360 nan 0.000 0.458 154 K N 0.342 120.237 120.400 -0.842 0.000 2.044 154 K HA -0.061 4.263 4.320 0.006 0.000 0.204 154 K C 1.157 177.209 176.600 -0.913 0.000 1.049 154 K CA 1.277 56.900 56.287 -1.107 0.000 0.945 154 K CB 0.008 31.330 32.500 -1.963 0.000 0.724 154 K HN 0.019 nan 8.250 nan 0.000 0.440 155 F N -1.231 118.461 119.950 -0.430 0.000 2.706 155 F HA 0.355 4.886 4.527 0.007 0.000 0.308 155 F C 1.219 176.893 175.800 -0.209 0.000 1.095 155 F CA 0.075 57.909 58.000 -0.277 0.000 1.244 155 F CB 0.866 39.729 39.000 -0.229 0.000 1.063 155 F HN 0.245 nan 8.300 nan 0.000 0.582 156 G N 1.265 109.964 108.800 -0.168 0.000 2.148 156 G HA2 -0.299 3.665 3.960 0.006 0.000 0.254 156 G HA3 -0.299 3.665 3.960 0.006 0.000 0.254 156 G C 0.013 174.988 174.900 0.126 0.000 0.981 156 G CA 0.077 45.082 45.100 -0.158 0.000 0.670 156 G HN 0.264 nan 8.290 nan 0.000 0.528 157 L N 1.409 122.747 121.223 0.191 0.000 2.360 157 L HA 0.550 4.894 4.340 0.006 0.000 0.276 157 L C 0.283 177.325 176.870 0.287 0.000 1.121 157 L CA -0.693 54.279 54.840 0.220 0.000 0.845 157 L CB 1.003 43.192 42.059 0.218 0.000 1.143 157 L HN 0.130 nan 8.230 nan 0.000 0.452 158 D N 4.590 125.091 120.400 0.169 0.000 2.441 158 D HA 0.122 4.766 4.640 0.006 0.000 0.243 158 D C -0.876 175.429 176.300 0.008 0.000 1.257 158 D CA 0.100 54.137 54.000 0.062 0.000 1.027 158 D CB -0.029 40.767 40.800 -0.006 0.000 1.084 158 D HN 0.275 nan 8.370 nan 0.000 0.514 159 V N 4.830 124.761 119.914 0.027 0.000 2.435 159 V HA 0.531 4.654 4.120 0.006 0.000 0.290 159 V C 0.480 176.545 176.094 -0.048 0.000 1.030 159 V CA -0.776 61.520 62.300 -0.007 0.000 0.881 159 V CB 1.642 33.492 31.823 0.044 0.000 0.983 159 V HN 0.293 nan 8.190 nan 0.000 0.445 160 R N 2.714 123.165 120.500 -0.081 0.000 2.744 160 R HA 0.844 5.188 4.340 0.006 0.000 0.279 160 R C -0.831 175.417 176.300 -0.087 0.000 0.977 160 R CA -0.562 55.486 56.100 -0.087 0.000 0.906 160 R CB 2.396 32.606 30.300 -0.149 0.000 1.197 160 R HN 0.869 nan 8.270 nan 0.000 0.463 161 S N 1.502 117.177 115.700 -0.042 0.000 2.556 161 S HA 0.700 5.173 4.470 0.006 0.000 0.271 161 S C -1.092 173.511 174.600 0.004 0.000 1.135 161 S CA -1.050 57.111 58.200 -0.066 0.000 0.858 161 S CB 1.417 64.575 63.200 -0.070 0.000 1.114 161 S HN 0.413 nan 8.310 nan 0.000 0.468 162 L N -1.153 120.009 121.223 -0.103 0.000 2.279 162 L HA 0.809 5.153 4.340 0.006 0.000 0.262 162 L C -0.508 176.249 176.870 -0.189 0.000 1.019 162 L CA -1.188 53.613 54.840 -0.065 0.000 0.823 162 L CB 0.714 42.702 42.059 -0.119 0.000 1.358 162 L HN 0.780 nan 8.230 nan 0.000 0.432 163 R N 0.791 121.209 120.500 -0.136 0.000 2.239 163 R HA 0.476 4.820 4.340 0.006 0.000 0.332 163 R C -1.375 174.881 176.300 -0.072 0.000 0.988 163 R CA -0.509 55.508 56.100 -0.138 0.000 0.859 163 R CB 0.665 30.890 30.300 -0.125 0.000 1.148 163 R HN 0.478 nan 8.270 nan 0.000 0.482 164 Y N 4.074 124.341 120.300 -0.055 0.000 2.336 164 Y HA 0.129 4.684 4.550 0.007 0.000 0.331 164 Y C -1.472 174.399 175.900 -0.048 0.000 1.211 164 Y CA -1.817 56.260 58.100 -0.039 0.000 1.346 164 Y CB 0.232 38.680 38.460 -0.020 0.000 1.271 164 Y HN 0.462 nan 8.280 nan 0.000 0.538 165 P HA 0.188 nan 4.420 nan 0.000 0.323 165 P C -0.166 177.169 177.300 0.057 0.000 1.309 165 P CA -0.484 62.659 63.100 0.071 0.000 0.739 165 P CB 0.555 32.291 31.700 0.059 0.000 1.454 166 G N -0.258 108.579 108.800 0.062 0.000 2.441 166 G HA2 0.385 4.349 3.960 0.006 0.000 0.243 166 G HA3 0.385 4.349 3.960 0.006 0.000 0.243 166 G C -0.335 174.582 174.900 0.029 0.000 1.281 166 G CA -0.145 44.995 45.100 0.067 0.000 0.854 166 G HN 0.249 nan 8.290 nan 0.000 0.560 167 I N 2.047 122.608 120.570 -0.015 0.000 2.377 167 I HA 0.375 4.549 4.170 0.006 0.000 0.293 167 I C 0.325 176.456 176.117 0.024 0.000 0.987 167 I CA -1.376 59.892 61.300 -0.052 0.000 1.185 167 I CB 1.429 39.303 38.000 -0.208 0.000 1.341 167 I HN 0.292 nan 8.210 nan 0.000 0.455 168 I N 5.411 126.045 120.570 0.106 0.000 2.359 168 I HA 0.515 4.689 4.170 0.006 0.000 0.294 168 I C 0.261 176.445 176.117 0.113 0.000 0.987 168 I CA -0.133 61.268 61.300 0.169 0.000 1.225 168 I CB 1.660 39.836 38.000 0.294 0.000 1.366 168 I HN 0.731 nan 8.210 nan 0.000 0.466 169 S N 4.223 119.952 115.700 0.047 0.000 2.588 169 S HA 0.443 4.917 4.470 0.006 0.000 0.269 169 S C -0.483 174.116 174.600 -0.001 0.000 1.157 169 S CA -0.676 57.454 58.200 -0.116 0.000 0.824 169 S CB 1.334 64.391 63.200 -0.238 0.000 1.126 169 S HN 0.717 nan 8.310 nan 0.000 0.464 170 Y N -0.480 119.774 120.300 -0.076 0.000 2.432 170 Y HA 0.542 5.096 4.550 0.006 0.000 0.252 170 Y C 1.444 177.328 175.900 -0.026 0.000 1.097 170 Y CA -0.400 57.680 58.100 -0.034 0.000 1.250 170 Y CB -0.019 38.392 38.460 -0.082 0.000 1.245 170 Y HN 0.503 nan 8.280 nan 0.000 0.522 171 K N 1.497 121.682 120.400 -0.360 0.000 2.076 171 K HA 0.325 4.649 4.320 0.006 0.000 0.204 171 K C 0.609 177.169 176.600 -0.066 0.000 1.051 171 K CA 0.891 57.065 56.287 -0.189 0.000 0.949 171 K CB 0.103 32.412 32.500 -0.319 0.000 0.726 171 K HN 0.296 nan 8.250 nan 0.000 0.443 172 A N 1.711 124.479 122.820 -0.086 0.000 2.355 172 A HA 0.340 4.664 4.320 0.006 0.000 0.324 172 A C -1.169 176.417 177.584 0.003 0.000 1.117 172 A CA -0.640 51.375 52.037 -0.036 0.000 0.785 172 A CB 0.930 19.893 19.000 -0.062 0.000 1.254 172 A HN 0.090 nan 8.150 nan 0.000 0.453 173 E N 2.799 123.006 120.200 0.012 0.000 2.081 173 E HA 0.358 4.712 4.350 0.006 0.000 0.281 173 E C -2.279 174.317 176.600 -0.006 0.000 0.986 173 E CA -1.648 54.755 56.400 0.005 0.000 0.796 173 E CB 0.845 30.525 29.700 -0.035 0.000 1.085 173 E HN 0.481 nan 8.360 nan 0.000 0.398 174 P HA -0.017 nan 4.420 nan 0.000 0.271 174 P C 0.058 177.366 177.300 0.012 0.000 1.218 174 P CA -0.099 63.006 63.100 0.007 0.000 0.780 174 P CB 1.700 33.415 31.700 0.025 0.000 0.901 175 T N -0.580 113.977 114.554 0.005 0.000 3.010 175 T HA 0.266 4.620 4.350 0.006 0.000 0.252 175 T C 1.042 175.744 174.700 0.002 0.000 0.963 175 T CA 0.734 62.838 62.100 0.007 0.000 0.952 175 T CB -0.167 68.702 68.868 0.002 0.000 1.182 175 T HN 0.366 nan 8.240 nan 0.000 0.495 176 A N 0.561 123.377 122.820 -0.007 0.000 2.574 176 A HA 0.764 5.088 4.320 0.006 0.000 0.283 176 A C 0.897 178.455 177.584 -0.043 0.000 1.270 176 A CA 0.055 52.083 52.037 -0.016 0.000 0.945 176 A CB -0.271 18.720 19.000 -0.016 0.000 1.127 176 A HN 0.581 nan 8.150 nan 0.000 0.522 177 G N -2.204 106.577 108.800 -0.032 0.000 3.140 177 G HA2 0.457 4.421 3.960 0.006 0.000 0.271 177 G HA3 0.457 4.421 3.960 0.006 0.000 0.271 177 G C 0.339 175.245 174.900 0.010 0.000 1.370 177 G CA 0.392 45.475 45.100 -0.029 0.000 1.014 177 G HN -0.034 nan 8.290 nan 0.000 0.541 178 T N -0.451 114.161 114.554 0.096 0.000 3.023 178 T HA 0.050 4.404 4.350 0.006 0.000 0.249 178 T C 2.369 177.282 174.700 0.354 0.000 1.050 178 T CA 1.392 63.579 62.100 0.145 0.000 1.088 178 T CB -0.024 68.867 68.868 0.037 0.000 0.946 178 T HN 0.652 nan 8.240 nan 0.000 0.480 179 T N -0.166 114.582 114.554 0.323 0.000 3.129 179 T HA 0.048 4.402 4.350 0.006 0.000 0.251 179 T C 1.082 175.928 174.700 0.244 0.000 1.117 179 T CA 0.102 62.393 62.100 0.317 0.000 1.034 179 T CB -0.168 68.847 68.868 0.245 0.000 0.968 179 T HN 0.035 nan 8.240 nan 0.000 0.526 180 D N 1.721 122.299 120.400 0.296 0.000 2.221 180 D HA -0.118 4.526 4.640 0.006 0.000 0.204 180 D C 1.611 178.072 176.300 0.268 0.000 0.982 180 D CA 1.155 55.302 54.000 0.246 0.000 0.857 180 D CB -0.458 40.481 40.800 0.232 0.000 0.934 180 D HN 0.784 nan 8.370 nan 0.000 0.475 181 Y N 0.605 121.089 120.300 0.306 0.000 2.207 181 Y HA -0.133 4.421 4.550 0.006 0.000 0.287 181 Y C 2.143 178.145 175.900 0.170 0.000 1.156 181 Y CA 1.341 59.567 58.100 0.211 0.000 1.182 181 Y CB -0.652 37.758 38.460 -0.083 0.000 0.979 181 Y HN -0.072 nan 8.280 nan 0.000 0.521 182 A N 0.417 122.792 122.820 -0.742 0.000 2.121 182 A HA 0.002 4.326 4.320 0.006 0.000 0.218 182 A C 2.114 179.759 177.584 0.103 0.000 1.154 182 A CA 1.537 53.299 52.037 -0.458 0.000 0.679 182 A CB -0.949 17.864 19.000 -0.312 0.000 0.795 182 A HN 0.419 nan 8.150 nan 0.000 0.458 183 V N -0.525 119.474 119.914 0.141 0.000 2.426 183 V HA -0.145 3.979 4.120 0.006 0.000 0.242 183 V C 2.222 178.531 176.094 0.358 0.000 1.036 183 V CA 1.592 64.067 62.300 0.292 0.000 1.044 183 V CB -0.797 31.156 31.823 0.216 0.000 0.688 183 V HN 0.578 nan 8.190 nan 0.000 0.462 184 E N 0.256 120.577 120.200 0.201 0.000 2.070 184 E HA -0.283 4.071 4.350 0.006 0.000 0.197 184 E C 2.181 178.761 176.600 -0.033 0.000 1.004 184 E CA 1.904 58.392 56.400 0.146 0.000 0.805 184 E CB -0.280 29.536 29.700 0.193 0.000 0.744 184 E HN 0.567 nan 8.360 nan 0.000 0.451 185 I N 0.369 120.685 120.570 -0.424 0.000 2.264 185 I HA -0.301 3.873 4.170 0.006 0.000 0.248 185 I C 1.737 177.690 176.117 -0.274 0.000 1.111 185 I CA 1.212 62.099 61.300 -0.688 0.000 1.382 185 I CB -0.005 37.695 38.000 -0.500 0.000 1.060 185 I HN 0.028 nan 8.210 nan 0.000 0.418 186 F N -0.139 119.773 119.950 -0.063 0.000 2.171 186 F HA -0.234 4.296 4.527 0.006 0.000 0.300 186 F C 2.113 177.863 175.800 -0.084 0.000 1.090 186 F CA 1.499 59.436 58.000 -0.106 0.000 1.293 186 F CB -0.838 38.098 39.000 -0.107 0.000 1.013 186 F HN 0.071 nan 8.300 nan 0.000 0.486 187 Y N -1.545 118.838 120.300 0.138 0.000 2.145 187 Y HA -0.267 4.287 4.550 0.006 0.000 0.286 187 Y C 2.322 178.222 175.900 -0.000 0.000 1.145 187 Y CA 1.417 59.560 58.100 0.073 0.000 1.148 187 Y CB -1.265 37.252 38.460 0.094 0.000 0.981 187 Y HN 0.004 nan 8.280 nan 0.000 0.507 188 Y N -0.893 119.460 120.300 0.088 0.000 2.200 188 Y HA -0.191 4.363 4.550 0.007 0.000 0.290 188 Y C 2.548 178.398 175.900 -0.083 0.000 1.137 188 Y CA 0.826 58.969 58.100 0.072 0.000 1.163 188 Y CB -1.111 37.465 38.460 0.193 0.000 0.988 188 Y HN 0.085 nan 8.280 nan 0.000 0.518 189 A N -0.215 122.442 122.820 -0.271 0.000 1.873 189 A HA -0.213 4.111 4.320 0.006 0.000 0.218 189 A C 2.431 179.806 177.584 -0.349 0.000 1.193 189 A CA 2.395 53.946 52.037 -0.811 0.000 0.629 189 A CB -1.328 17.056 19.000 -1.027 0.000 0.826 189 A HN 0.250 nan 8.150 nan 0.000 0.447 190 V N 0.206 119.998 119.914 -0.204 0.000 2.490 190 V HA -0.166 3.957 4.120 0.006 0.000 0.250 190 V C 2.005 178.049 176.094 -0.083 0.000 1.061 190 V CA 1.986 64.207 62.300 -0.132 0.000 1.064 190 V CB -0.501 31.245 31.823 -0.128 0.000 0.670 190 V HN 0.421 nan 8.190 nan 0.000 0.461 191 K N -0.176 120.185 120.400 -0.064 0.000 2.444 191 K HA 0.117 4.441 4.320 0.006 0.000 0.193 191 K C 0.594 177.199 176.600 0.008 0.000 1.024 191 K CA -0.183 56.082 56.287 -0.036 0.000 1.077 191 K CB -0.043 32.419 32.500 -0.063 0.000 0.833 191 K HN 0.238 nan 8.250 nan 0.000 0.517 192 R N 1.416 121.934 120.500 0.029 0.000 3.322 192 R HA -0.179 4.164 4.340 0.006 0.000 0.253 192 R C -0.766 175.637 176.300 0.172 0.000 0.987 192 R CA 0.678 56.848 56.100 0.116 0.000 0.666 192 R CB -2.265 28.084 30.300 0.082 0.000 1.072 192 R HN 0.426 nan 8.270 nan 0.000 0.447 193 E N -0.148 120.187 120.200 0.224 0.000 2.235 193 E HA 0.309 4.663 4.350 0.006 0.000 0.265 193 E C -0.357 176.499 176.600 0.426 0.000 0.940 193 E CA -1.253 55.305 56.400 0.263 0.000 0.819 193 E CB 1.586 31.401 29.700 0.192 0.000 1.206 193 E HN 0.038 nan 8.360 nan 0.000 0.409 194 K N 1.972 122.567 120.400 0.325 0.000 2.383 194 K HA 0.016 4.340 4.320 0.006 0.000 0.286 194 K C -1.201 175.586 176.600 0.312 0.000 1.051 194 K CA -0.041 56.395 56.287 0.247 0.000 0.974 194 K CB 0.281 32.842 32.500 0.101 0.000 0.968 194 K HN 0.420 nan 8.250 nan 0.000 0.475 195 Y N 4.136 124.469 120.300 0.054 0.000 2.350 195 Y HA 0.156 4.710 4.550 0.006 0.000 0.340 195 Y C -0.360 175.356 175.900 -0.307 0.000 1.006 195 Y CA -0.639 57.304 58.100 -0.261 0.000 1.166 195 Y CB 0.820 39.188 38.460 -0.154 0.000 1.168 195 Y HN 0.457 nan 8.280 nan 0.000 0.502 196 K N 7.002 126.869 120.400 -0.889 0.000 2.263 196 K HA 0.334 4.658 4.320 0.006 0.000 0.282 196 K C -1.107 174.825 176.600 -1.112 0.000 1.089 196 K CA -0.380 55.451 56.287 -0.761 0.000 0.907 196 K CB -0.135 32.133 32.500 -0.386 0.000 1.148 196 K HN 0.774 nan 8.250 nan 0.000 0.470 197 C N 6.086 124.831 119.300 -0.925 0.000 2.435 197 C HA 0.302 4.766 4.460 0.006 0.000 0.375 197 C C 1.029 175.818 174.990 -0.335 0.000 1.281 197 C CA -0.722 57.899 59.018 -0.662 0.000 1.963 197 C CB -0.669 26.818 27.740 -0.420 0.000 2.490 197 C HN 0.986 nan 8.230 nan 0.000 0.557 198 Y N 3.951 124.144 120.300 -0.178 0.000 2.466 198 Y HA 0.527 5.081 4.550 0.006 0.000 0.272 198 Y C 0.086 175.913 175.900 -0.123 0.000 1.169 198 Y CA -0.508 57.518 58.100 -0.123 0.000 1.285 198 Y CB -0.559 37.845 38.460 -0.094 0.000 1.078 198 Y HN 0.397 nan 8.280 nan 0.000 0.523 199 L N 1.479 122.469 121.223 -0.389 0.000 2.331 199 L HA 0.752 5.096 4.340 0.006 0.000 0.275 199 L C 0.399 177.140 176.870 -0.214 0.000 1.022 199 L CA -1.481 53.183 54.840 -0.294 0.000 0.812 199 L CB 1.543 43.313 42.059 -0.481 0.000 1.257 199 L HN 0.202 nan 8.230 nan 0.000 0.435 200 A N 3.482 126.194 122.820 -0.180 0.000 2.520 200 A HA 0.181 4.505 4.320 0.006 0.000 0.235 200 A C -1.578 175.796 177.584 -0.350 0.000 1.065 200 A CA -0.738 51.163 52.037 -0.225 0.000 0.764 200 A CB -0.328 18.569 19.000 -0.171 0.000 1.002 200 A HN 0.626 nan 8.150 nan 0.000 0.502 201 P HA -0.119 nan 4.420 nan 0.000 0.219 201 P C 0.714 177.811 177.300 -0.339 0.000 1.146 201 P CA 1.284 63.880 63.100 -0.841 0.000 0.808 201 P CB 0.070 31.075 31.700 -1.157 0.000 0.779 202 N N -0.689 117.867 118.700 -0.240 0.000 2.235 202 N HA 0.024 4.768 4.740 0.006 0.000 0.209 202 N C 0.283 175.762 175.510 -0.052 0.000 1.122 202 N CA -0.194 52.790 53.050 -0.109 0.000 0.845 202 N CB 0.108 38.539 38.487 -0.094 0.000 1.004 202 N HN -0.086 nan 8.380 nan 0.000 0.499 203 R N 1.575 122.036 120.500 -0.065 0.000 2.419 203 R HA 0.272 4.616 4.340 0.006 0.000 0.305 203 R C -0.601 175.725 176.300 0.042 0.000 1.242 203 R CA -0.172 55.911 56.100 -0.029 0.000 1.105 203 R CB -0.255 30.000 30.300 -0.075 0.000 1.116 203 R HN -0.006 nan 8.270 nan 0.000 0.523 204 A N 4.839 127.696 122.820 0.061 0.000 2.401 204 A HA 0.517 4.841 4.320 0.006 0.000 0.259 204 A C -0.717 176.923 177.584 0.094 0.000 1.103 204 A CA -0.192 51.897 52.037 0.087 0.000 0.789 204 A CB 0.303 19.351 19.000 0.080 0.000 1.035 204 A HN 0.709 nan 8.150 nan 0.000 0.491 205 L N 3.362 124.621 121.223 0.059 0.000 2.466 205 L HA 0.465 4.809 4.340 0.006 0.000 0.258 205 L C -2.548 174.299 176.870 -0.038 0.000 0.973 205 L CA -2.020 52.863 54.840 0.071 0.000 0.826 205 L CB 3.221 45.361 42.059 0.135 0.000 1.372 205 L HN 0.498 nan 8.230 nan 0.000 0.409 206 P HA 0.394 nan 4.420 nan 0.000 0.278 206 P C -1.275 176.015 177.300 -0.018 0.000 1.238 206 P CA -0.347 62.760 63.100 0.013 0.000 0.794 206 P CB 1.451 33.185 31.700 0.056 0.000 0.955 207 M N 1.969 121.556 119.600 -0.022 0.000 2.721 207 M HA 0.547 5.031 4.480 0.006 0.000 0.271 207 M C -0.279 175.939 176.300 -0.136 0.000 1.259 207 M CA -0.597 54.712 55.300 0.014 0.000 0.835 207 M CB 2.486 35.141 32.600 0.091 0.000 1.689 207 M HN 0.506 nan 8.290 nan 0.000 0.470 208 M N 0.003 119.586 119.600 -0.029 0.000 2.643 208 M HA 0.539 5.023 4.480 0.006 0.000 0.276 208 M C -2.196 174.198 176.300 0.156 0.000 1.200 208 M CA -0.918 54.324 55.300 -0.097 0.000 0.863 208 M CB 2.554 35.124 32.600 -0.048 0.000 1.711 208 M HN 0.522 nan 8.290 nan 0.000 0.492 209 Y N 1.942 122.268 120.300 0.043 0.000 2.299 209 Y HA 0.387 4.940 4.550 0.006 0.000 0.326 209 Y C 1.118 176.950 175.900 -0.113 0.000 1.164 209 Y CA -0.608 57.492 58.100 0.000 0.000 1.234 209 Y CB 1.709 40.164 38.460 -0.008 0.000 1.219 209 Y HN 0.974 nan 8.280 nan 0.000 0.497 210 M N 6.521 125.839 119.600 -0.469 0.000 2.089 210 M HA -0.119 4.365 4.480 0.006 0.000 0.257 210 M C -1.343 174.684 176.300 -0.456 0.000 1.071 210 M CA 2.184 57.188 55.300 -0.493 0.000 1.096 210 M CB -1.394 30.866 32.600 -0.567 0.000 1.330 210 M HN 0.530 nan 8.290 nan 0.000 0.403 211 P HA -0.168 nan 4.420 nan 0.000 0.216 211 P C 0.866 178.108 177.300 -0.096 0.000 1.154 211 P CA 1.689 64.590 63.100 -0.331 0.000 0.865 211 P CB -0.287 31.173 31.700 -0.400 0.000 0.789 212 D N -1.170 119.233 120.400 0.006 0.000 2.149 212 D HA -0.054 4.590 4.640 0.006 0.000 0.201 212 D C 2.013 178.403 176.300 0.150 0.000 0.972 212 D CA 1.327 55.412 54.000 0.142 0.000 0.835 212 D CB -0.587 40.339 40.800 0.211 0.000 0.966 212 D HN 0.043 nan 8.370 nan 0.000 0.476 213 A N 0.833 123.682 122.820 0.048 0.000 1.902 213 A HA -0.134 4.190 4.320 0.006 0.000 0.217 213 A C 2.394 180.017 177.584 0.066 0.000 1.181 213 A CA 0.954 53.038 52.037 0.079 0.000 0.623 213 A CB -0.731 18.119 19.000 -0.249 0.000 0.818 213 A HN 0.183 nan 8.150 nan 0.000 0.443 214 L N -0.820 120.294 121.223 -0.183 0.000 2.005 214 L HA -0.183 4.161 4.340 0.006 0.000 0.207 214 L C 2.627 179.331 176.870 -0.277 0.000 1.072 214 L CA 1.940 56.529 54.840 -0.419 0.000 0.744 214 L CB -0.523 40.939 42.059 -0.995 0.000 0.895 214 L HN 0.432 nan 8.230 nan 0.000 0.433 215 K N 0.363 120.682 120.400 -0.136 0.000 2.044 215 K HA -0.266 4.058 4.320 0.006 0.000 0.210 215 K C 2.123 178.870 176.600 0.245 0.000 1.049 215 K CA 1.669 58.042 56.287 0.144 0.000 0.927 215 K CB -0.184 32.432 32.500 0.193 0.000 0.713 215 K HN 0.296 nan 8.250 nan 0.000 0.443 216 A N 1.155 124.164 122.820 0.314 0.000 1.873 216 A HA -0.211 4.113 4.320 0.006 0.000 0.218 216 A C 2.083 179.804 177.584 0.228 0.000 1.193 216 A CA 1.723 54.041 52.037 0.468 0.000 0.629 216 A CB -0.800 18.519 19.000 0.531 0.000 0.826 216 A HN 0.386 nan 8.150 nan 0.000 0.447 217 L N -0.357 120.967 121.223 0.168 0.000 2.083 217 L HA -0.108 4.235 4.340 0.006 0.000 0.209 217 L C 2.448 179.434 176.870 0.194 0.000 1.083 217 L CA 1.738 56.642 54.840 0.106 0.000 0.752 217 L CB -0.339 41.837 42.059 0.196 0.000 0.899 217 L HN 0.187 nan 8.230 nan 0.000 0.433 218 V N -0.786 119.278 119.914 0.251 0.000 2.379 218 V HA -0.210 3.914 4.120 0.006 0.000 0.245 218 V C 2.158 178.433 176.094 0.302 0.000 1.044 218 V CA 1.568 64.094 62.300 0.378 0.000 1.036 218 V CB -0.656 31.413 31.823 0.409 0.000 0.664 218 V HN 0.385 nan 8.190 nan 0.000 0.453 219 D N 0.129 120.661 120.400 0.220 0.000 2.123 219 D HA -0.165 4.478 4.640 0.006 0.000 0.196 219 D C 1.940 178.193 176.300 -0.078 0.000 0.992 219 D CA 1.192 55.304 54.000 0.187 0.000 0.833 219 D CB -0.242 40.791 40.800 0.389 0.000 0.954 219 D HN 0.335 nan 8.370 nan 0.000 0.455 220 L N -0.012 120.942 121.223 -0.448 0.000 2.056 220 L HA -0.159 4.185 4.340 0.006 0.000 0.207 220 L C 2.186 178.830 176.870 -0.376 0.000 1.078 220 L CA 1.464 55.752 54.840 -0.919 0.000 0.749 220 L CB -1.008 40.346 42.059 -1.176 0.000 0.901 220 L HN 0.021 nan 8.230 nan 0.000 0.433 221 Y N 1.152 121.301 120.300 -0.251 0.000 2.114 221 Y HA -0.273 4.281 4.550 0.007 0.000 0.282 221 Y C 2.244 178.092 175.900 -0.087 0.000 1.165 221 Y CA 2.379 60.389 58.100 -0.151 0.000 1.148 221 Y CB -0.345 38.147 38.460 0.054 0.000 0.972 221 Y HN 0.443 nan 8.280 nan 0.000 0.504 222 E N 0.517 120.627 120.200 -0.150 0.000 2.502 222 E HA 0.190 4.543 4.350 0.006 0.000 0.194 222 E C 0.662 177.184 176.600 -0.129 0.000 1.062 222 E CA 0.157 56.440 56.400 -0.195 0.000 0.867 222 E CB -0.109 29.596 29.700 0.009 0.000 0.888 222 E HN 0.420 nan 8.360 nan 0.000 0.510 223 A N 1.895 124.636 122.820 -0.133 0.000 2.498 223 A HA -0.020 4.304 4.320 0.006 0.000 0.239 223 A C -0.050 177.493 177.584 -0.067 0.000 1.068 223 A CA -0.279 51.720 52.037 -0.064 0.000 0.766 223 A CB 0.258 19.199 19.000 -0.099 0.000 1.003 223 A HN -0.027 nan 8.150 nan 0.000 0.497 224 D N 1.131 121.523 120.400 -0.013 0.000 2.493 224 D HA 0.055 4.698 4.640 0.006 0.000 0.240 224 D C 1.408 177.696 176.300 -0.021 0.000 1.142 224 D CA 0.301 54.292 54.000 -0.015 0.000 0.872 224 D CB 0.546 41.354 40.800 0.013 0.000 1.173 224 D HN 0.553 nan 8.370 nan 0.000 0.467 225 R N 1.508 121.984 120.500 -0.041 0.000 2.096 225 R HA -0.146 4.198 4.340 0.006 0.000 0.235 225 R C 1.372 177.659 176.300 -0.022 0.000 1.127 225 R CA 1.241 57.309 56.100 -0.052 0.000 0.968 225 R CB 0.011 30.278 30.300 -0.056 0.000 0.861 225 R HN 0.525 nan 8.270 nan 0.000 0.440 226 D N 0.484 120.884 120.400 -0.001 0.000 2.350 226 D HA -0.156 4.488 4.640 0.006 0.000 0.216 226 D C 0.928 177.247 176.300 0.031 0.000 0.968 226 D CA 1.144 55.153 54.000 0.015 0.000 0.894 226 D CB -0.011 40.799 40.800 0.016 0.000 0.909 226 D HN 0.179 nan 8.370 nan 0.000 0.520 227 K N -0.292 120.134 120.400 0.044 0.000 2.358 227 K HA 0.226 4.550 4.320 0.006 0.000 0.200 227 K C 0.641 177.312 176.600 0.118 0.000 1.030 227 K CA -0.257 56.075 56.287 0.075 0.000 1.097 227 K CB 1.027 33.577 32.500 0.082 0.000 0.862 227 K HN 0.144 nan 8.250 nan 0.000 0.534 228 L N 2.664 123.945 121.223 0.095 0.000 2.384 228 L HA 0.051 4.394 4.340 0.006 0.000 0.258 228 L C 1.209 178.138 176.870 0.099 0.000 1.266 228 L CA -0.277 54.647 54.840 0.140 0.000 1.162 228 L CB 0.190 42.272 42.059 0.039 0.000 1.375 228 L HN -0.072 nan 8.230 nan 0.000 0.420 229 V N 1.939 121.933 119.914 0.134 0.000 2.302 229 V HA -0.252 3.872 4.120 0.006 0.000 0.243 229 V C 1.917 178.024 176.094 0.022 0.000 1.036 229 V CA 1.331 63.674 62.300 0.071 0.000 1.020 229 V CB -0.141 31.724 31.823 0.069 0.000 0.657 229 V HN 0.592 nan 8.190 nan 0.000 0.453 230 L N 0.010 121.222 121.223 -0.019 0.000 2.044 230 L HA -0.028 4.315 4.340 0.006 0.000 0.205 230 L C 2.177 178.897 176.870 -0.250 0.000 1.075 230 L CA 2.687 57.395 54.840 -0.221 0.000 0.747 230 L CB -0.538 41.219 42.059 -0.504 0.000 0.903 230 L HN 0.518 nan 8.230 nan 0.000 0.435 231 R N -1.669 118.720 120.500 -0.185 0.000 1.656 231 R HA -0.235 4.109 4.340 0.006 0.000 0.093 231 R C -0.260 176.033 176.300 -0.012 0.000 0.929 231 R CA 1.596 57.707 56.100 0.018 0.000 1.941 231 R CB -1.463 28.798 30.300 -0.066 0.000 0.482 231 R HN 0.522 nan 8.270 nan 0.000 0.706 232 N N -0.029 118.581 118.700 -0.149 0.000 2.284 232 N HA 0.414 5.158 4.740 0.006 0.000 0.300 232 N C 0.104 175.500 175.510 -0.190 0.000 1.047 232 N CA 0.613 53.599 53.050 -0.106 0.000 0.821 232 N CB 1.839 40.296 38.487 -0.049 0.000 1.337 232 N HN 0.608 nan 8.380 nan 0.000 0.482 233 G N 1.190 109.917 108.800 -0.122 0.000 2.131 233 G HA2 -0.257 3.706 3.960 0.006 0.000 0.223 233 G HA3 -0.257 3.706 3.960 0.006 0.000 0.223 233 G C -0.631 174.224 174.900 -0.076 0.000 0.990 233 G CA -0.370 44.661 45.100 -0.115 0.000 0.671 233 G HN 0.559 nan 8.290 nan 0.000 0.521 234 Y N 1.571 121.878 120.300 0.012 0.000 2.713 234 Y HA 0.210 4.762 4.550 0.004 0.000 0.341 234 Y C 1.094 176.977 175.900 -0.029 0.000 1.167 234 Y CA -0.318 57.806 58.100 0.041 0.000 1.503 234 Y CB 0.166 38.739 38.460 0.189 0.000 1.199 234 Y HN 0.145 nan 8.280 nan 0.000 0.525 235 N N 2.823 121.593 118.700 0.117 0.000 2.454 235 N HA 0.263 5.007 4.740 0.006 0.000 0.260 235 N C -0.670 174.794 175.510 -0.076 0.000 1.218 235 N CA -0.101 52.983 53.050 0.058 0.000 0.904 235 N CB 0.880 39.422 38.487 0.091 0.000 1.065 235 N HN 0.425 nan 8.380 nan 0.000 0.462 236 V N -1.160 118.675 119.914 -0.132 0.000 2.925 236 V HA 0.902 5.026 4.120 0.006 0.000 0.311 236 V C -0.039 176.028 176.094 -0.045 0.000 1.104 236 V CA -0.594 61.513 62.300 -0.323 0.000 0.954 236 V CB 1.941 33.342 31.823 -0.703 0.000 1.022 236 V HN 0.608 nan 8.190 nan 0.000 0.427 237 T N 1.603 116.200 114.554 0.072 0.000 2.802 237 T HA 0.785 5.139 4.350 0.006 0.000 0.311 237 T C 0.297 175.082 174.700 0.142 0.000 1.405 237 T CA 0.525 62.686 62.100 0.102 0.000 1.016 237 T CB 1.867 70.775 68.868 0.067 0.000 1.352 237 T HN 1.561 nan 8.240 nan 0.000 0.498 238 A N 1.068 123.831 122.820 -0.095 0.000 2.026 238 A HA 0.681 5.005 4.320 0.006 0.000 0.198 238 A C -0.746 176.746 177.584 -0.154 0.000 1.390 238 A CA 0.465 52.361 52.037 -0.235 0.000 0.915 238 A CB 0.299 18.952 19.000 -0.578 0.000 0.974 238 A HN 1.058 nan 8.150 nan 0.000 0.477 239 Y N -3.503 116.892 120.300 0.157 0.000 2.662 239 Y HA 0.668 5.222 4.550 0.007 0.000 0.334 239 Y C -0.826 175.136 175.900 0.104 0.000 1.185 239 Y CA -1.503 56.691 58.100 0.156 0.000 1.074 239 Y CB 0.127 38.719 38.460 0.220 0.000 1.330 239 Y HN -0.175 nan 8.280 nan 0.000 0.458 240 T N 3.494 118.244 114.554 0.327 0.000 2.829 240 T HA 0.795 5.149 4.350 0.006 0.000 0.280 240 T C -1.361 173.491 174.700 0.254 0.000 0.999 240 T CA -0.519 61.682 62.100 0.168 0.000 0.983 240 T CB 0.708 69.649 68.868 0.120 0.000 0.968 240 T HN 0.654 nan 8.240 nan 0.000 0.446 241 F N -0.680 119.389 119.950 0.199 0.000 2.686 241 F HA 0.775 5.306 4.527 0.007 0.000 0.311 241 F C -0.090 175.817 175.800 0.177 0.000 1.128 241 F CA -1.344 56.750 58.000 0.158 0.000 0.946 241 F CB 0.599 39.675 39.000 0.127 0.000 1.336 241 F HN 0.522 nan 8.300 nan 0.000 0.457 242 T N -1.967 112.852 114.554 0.443 0.000 2.927 242 T HA 0.520 4.874 4.350 0.006 0.000 0.281 242 T C -2.365 172.597 174.700 0.437 0.000 0.998 242 T CA -2.137 60.157 62.100 0.323 0.000 1.019 242 T CB 1.819 70.772 68.868 0.142 0.000 1.061 242 T HN 0.413 nan 8.240 nan 0.000 0.518 243 P HA -0.139 nan 4.420 nan 0.000 0.215 243 P C 1.960 179.445 177.300 0.308 0.000 1.153 243 P CA 1.561 64.847 63.100 0.310 0.000 0.853 243 P CB -0.139 31.518 31.700 -0.071 0.000 0.788 244 S N -0.451 115.366 115.700 0.196 0.000 2.383 244 S HA -0.185 4.289 4.470 0.006 0.000 0.227 244 S C 1.875 176.603 174.600 0.214 0.000 1.026 244 S CA 1.155 59.483 58.200 0.214 0.000 0.981 244 S CB -1.156 62.081 63.200 0.060 0.000 0.818 244 S HN 0.190 nan 8.310 nan 0.000 0.472 245 E N 0.840 121.139 120.200 0.166 0.000 2.051 245 E HA -0.072 4.282 4.350 0.006 0.000 0.192 245 E C 2.073 178.692 176.600 0.032 0.000 0.991 245 E CA 1.206 57.672 56.400 0.110 0.000 0.799 245 E CB -0.338 29.441 29.700 0.131 0.000 0.748 245 E HN 0.414 nan 8.360 nan 0.000 0.449 246 L N 0.615 121.838 121.223 0.001 0.000 2.017 246 L HA -0.205 4.139 4.340 0.006 0.000 0.208 246 L C 2.283 179.135 176.870 -0.030 0.000 1.073 246 L CA 1.771 56.490 54.840 -0.202 0.000 0.745 246 L CB -0.867 41.005 42.059 -0.312 0.000 0.894 246 L HN 0.173 nan 8.230 nan 0.000 0.432 247 Y N -0.406 119.907 120.300 0.021 0.000 2.114 247 Y HA -0.327 4.226 4.550 0.006 0.000 0.282 247 Y C 2.915 178.839 175.900 0.040 0.000 1.165 247 Y CA 2.251 60.394 58.100 0.071 0.000 1.148 247 Y CB -0.829 37.669 38.460 0.062 0.000 0.972 247 Y HN 0.356 nan 8.280 nan 0.000 0.504 248 S N -0.424 115.241 115.700 -0.058 0.000 2.368 248 S HA -0.197 4.276 4.470 0.006 0.000 0.224 248 S C 1.988 176.494 174.600 -0.158 0.000 1.029 248 S CA 1.679 59.779 58.200 -0.167 0.000 0.988 248 S CB -0.306 62.895 63.200 0.002 0.000 0.838 248 S HN 0.592 nan 8.310 nan 0.000 0.462 249 K N 0.498 120.828 120.400 -0.117 0.000 2.057 249 K HA 0.106 4.430 4.320 0.006 0.000 0.206 249 K C 1.984 178.511 176.600 -0.121 0.000 1.050 249 K CA 1.522 57.740 56.287 -0.116 0.000 0.935 249 K CB -0.278 32.142 32.500 -0.133 0.000 0.715 249 K HN 0.411 nan 8.250 nan 0.000 0.439 250 I N 1.221 121.706 120.570 -0.142 0.000 2.226 250 I HA -0.295 3.879 4.170 0.006 0.000 0.245 250 I C 2.297 178.375 176.117 -0.065 0.000 1.100 250 I CA 1.134 62.353 61.300 -0.135 0.000 1.374 250 I CB -0.183 37.675 38.000 -0.236 0.000 1.057 250 I HN 0.105 nan 8.210 nan 0.000 0.413 251 K N 0.872 121.226 120.400 -0.075 0.000 2.152 251 K HA -0.215 4.109 4.320 0.006 0.000 0.206 251 K C 1.865 178.418 176.600 -0.078 0.000 1.048 251 K CA 1.423 57.652 56.287 -0.097 0.000 0.933 251 K CB -0.189 32.078 32.500 -0.387 0.000 0.721 251 K HN 0.457 nan 8.250 nan 0.000 0.447 252 E N -0.114 120.033 120.200 -0.087 0.000 2.209 252 E HA -0.207 4.147 4.350 0.006 0.000 0.196 252 E C 2.001 178.575 176.600 -0.045 0.000 0.993 252 E CA 1.191 57.554 56.400 -0.061 0.000 0.819 252 E CB 0.083 29.747 29.700 -0.059 0.000 0.745 252 E HN 0.130 nan 8.360 nan 0.000 0.477 253 R N -0.196 120.276 120.500 -0.046 0.000 2.105 253 R HA 0.209 4.553 4.340 0.006 0.000 0.214 253 R C 0.650 176.930 176.300 -0.033 0.000 1.091 253 R CA 0.655 56.730 56.100 -0.041 0.000 1.007 253 R CB 0.518 30.789 30.300 -0.047 0.000 0.912 253 R HN 0.004 nan 8.270 nan 0.000 0.450 254 I N 2.059 122.615 120.570 -0.025 0.000 2.537 254 I HA 0.231 4.405 4.170 0.006 0.000 0.276 254 I C -1.928 174.243 176.117 0.090 0.000 1.063 254 I CA -1.853 59.449 61.300 0.003 0.000 1.144 254 I CB 2.416 40.375 38.000 -0.067 0.000 1.252 254 I HN -0.077 nan 8.210 nan 0.000 0.480 255 P HA -0.093 nan 4.420 nan 0.000 0.223 255 P C 0.289 177.640 177.300 0.086 0.000 1.151 255 P CA 1.136 64.263 63.100 0.044 0.000 0.787 255 P CB 0.166 31.875 31.700 0.015 0.000 0.788 256 E N 0.169 120.444 120.200 0.125 0.000 2.338 256 E HA 0.262 4.616 4.350 0.006 0.000 0.231 256 E C 0.126 176.863 176.600 0.229 0.000 1.231 256 E CA -0.505 55.969 56.400 0.124 0.000 1.490 256 E CB -1.046 28.702 29.700 0.079 0.000 1.360 256 E HN 0.361 nan 8.360 nan 0.000 0.435 257 F N -0.640 119.337 119.950 0.044 0.000 2.640 257 F HA 0.722 5.253 4.527 0.006 0.000 0.324 257 F C -0.506 175.416 175.800 0.203 0.000 1.077 257 F CA -1.128 56.935 58.000 0.105 0.000 0.965 257 F CB 1.684 40.747 39.000 0.105 0.000 1.351 257 F HN -0.031 nan 8.300 nan 0.000 0.487 258 E N 2.048 122.141 120.200 -0.179 0.000 2.459 258 E HA 0.646 5.000 4.350 0.006 0.000 0.275 258 E C -2.053 174.366 176.600 -0.301 0.000 0.987 258 E CA -1.036 55.219 56.400 -0.241 0.000 0.828 258 E CB 3.018 32.658 29.700 -0.101 0.000 1.428 258 E HN 0.919 nan 8.360 nan 0.000 0.457 259 I N 0.397 120.659 120.570 -0.513 0.000 2.752 259 I HA 0.302 4.476 4.170 0.006 0.000 0.295 259 I C -1.791 173.934 176.117 -0.653 0.000 1.219 259 I CA -0.463 60.457 61.300 -0.634 0.000 1.030 259 I CB 2.046 39.440 38.000 -1.010 0.000 1.259 259 I HN 0.781 nan 8.210 nan 0.000 0.423 260 E N 5.280 125.084 120.200 -0.661 0.000 2.343 260 E HA 0.414 4.767 4.350 0.006 0.000 0.270 260 E C -2.070 174.096 176.600 -0.724 0.000 0.895 260 E CA -0.765 55.299 56.400 -0.561 0.000 0.767 260 E CB 2.007 31.534 29.700 -0.288 0.000 1.248 260 E HN 0.474 nan 8.360 nan 0.000 0.440 261 Y N 1.059 121.237 120.300 -0.203 0.000 2.369 261 Y HA 0.374 4.928 4.550 0.007 0.000 0.337 261 Y C -0.284 175.529 175.900 -0.145 0.000 0.961 261 Y CA -0.815 57.168 58.100 -0.195 0.000 1.186 261 Y CB 1.714 40.067 38.460 -0.179 0.000 1.139 261 Y HN 0.294 nan 8.280 nan 0.000 0.494 262 K N 3.558 123.936 120.400 -0.038 0.000 2.592 262 K HA 0.253 4.577 4.320 0.006 0.000 0.212 262 K C -0.934 175.671 176.600 0.008 0.000 1.013 262 K CA -0.595 55.680 56.287 -0.020 0.000 1.034 262 K CB 1.003 33.477 32.500 -0.045 0.000 1.292 262 K HN 0.630 nan 8.250 nan 0.000 0.521 263 E N 2.127 122.337 120.200 0.016 0.000 2.413 263 E HA -0.047 4.307 4.350 0.006 0.000 0.263 263 E C 0.003 176.633 176.600 0.050 0.000 1.015 263 E CA 0.516 56.931 56.400 0.025 0.000 0.916 263 E CB 0.487 30.184 29.700 -0.006 0.000 0.947 263 E HN 0.473 nan 8.360 nan 0.000 0.440 264 D N 1.151 121.596 120.400 0.074 0.000 2.758 264 D HA 0.087 4.731 4.640 0.006 0.000 0.262 264 D C 0.732 177.080 176.300 0.080 0.000 1.113 264 D CA -0.795 53.263 54.000 0.097 0.000 1.114 264 D CB -0.442 40.440 40.800 0.136 0.000 1.363 264 D HN 0.395 nan 8.370 nan 0.000 0.617 265 F N 0.018 119.953 119.950 -0.025 0.000 2.184 265 F HA -0.088 4.443 4.527 0.007 0.000 0.301 265 F C 1.997 177.771 175.800 -0.042 0.000 1.076 265 F CA 0.970 58.949 58.000 -0.035 0.000 1.295 265 F CB -0.384 38.592 39.000 -0.040 0.000 1.026 265 F HN 0.033 nan 8.300 nan 0.000 0.494 266 R N 0.492 120.506 120.500 -0.809 0.000 2.096 266 R HA -0.183 4.161 4.340 0.006 0.000 0.235 266 R C 1.820 177.967 176.300 -0.255 0.000 1.127 266 R CA 1.756 57.480 56.100 -0.627 0.000 0.968 266 R CB -0.763 29.174 30.300 -0.605 0.000 0.861 266 R HN 0.414 nan 8.270 nan 0.000 0.440 267 D N 0.558 120.882 120.400 -0.126 0.000 2.144 267 D HA -0.136 4.508 4.640 0.006 0.000 0.199 267 D C 1.484 177.706 176.300 -0.131 0.000 0.984 267 D CA 1.116 55.054 54.000 -0.103 0.000 0.834 267 D CB 0.235 40.999 40.800 -0.060 0.000 0.955 267 D HN -0.083 nan 8.370 nan 0.000 0.465 268 K N 0.277 120.613 120.400 -0.106 0.000 2.097 268 K HA -0.078 4.246 4.320 0.006 0.000 0.206 268 K C 2.255 178.756 176.600 -0.164 0.000 1.049 268 K CA 0.637 56.872 56.287 -0.087 0.000 0.933 268 K CB -0.628 31.862 32.500 -0.017 0.000 0.717 268 K HN 0.372 nan 8.250 nan 0.000 0.442 269 I N 1.100 121.521 120.570 -0.247 0.000 2.090 269 I HA -0.292 3.882 4.170 0.006 0.000 0.236 269 I C 2.409 178.045 176.117 -0.801 0.000 1.064 269 I CA 1.449 62.484 61.300 -0.442 0.000 1.324 269 I CB -0.570 37.156 38.000 -0.457 0.000 1.044 269 I HN 0.061 nan 8.210 nan 0.000 0.399 270 A N 0.817 123.207 122.820 -0.717 0.000 1.948 270 A HA -0.261 4.063 4.320 0.006 0.000 0.220 270 A C 2.495 179.914 177.584 -0.274 0.000 1.177 270 A CA 2.113 53.807 52.037 -0.571 0.000 0.636 270 A CB -0.963 17.901 19.000 -0.226 0.000 0.815 270 A HN 0.504 nan 8.150 nan 0.000 0.449 271 A N -0.428 122.271 122.820 -0.202 0.000 2.024 271 A HA -0.097 4.227 4.320 0.006 0.000 0.220 271 A C 2.289 179.852 177.584 -0.035 0.000 1.164 271 A CA 2.320 54.307 52.037 -0.084 0.000 0.643 271 A CB -1.239 17.721 19.000 -0.067 0.000 0.806 271 A HN 0.882 nan 8.150 nan 0.000 0.451 272 T N -5.071 109.429 114.554 -0.090 0.000 3.113 272 T HA 0.049 4.403 4.350 0.006 0.000 0.256 272 T C 0.233 175.114 174.700 0.301 0.000 1.131 272 T CA -0.133 62.004 62.100 0.063 0.000 1.074 272 T CB -0.253 68.654 68.868 0.065 0.000 0.944 272 T HN 0.364 nan 8.240 nan 0.000 0.516 273 W N 2.729 124.096 121.300 0.112 0.000 2.516 273 W HA 0.550 5.214 4.660 0.007 0.000 0.343 273 W C -2.411 174.169 176.519 0.102 0.000 1.094 273 W CA -3.330 54.105 57.345 0.150 0.000 1.250 273 W CB 0.272 29.831 29.460 0.164 0.000 1.308 273 W HN -0.076 nan 8.180 nan 0.000 0.588 274 P HA 0.101 nan 4.420 nan 0.000 0.272 274 P C 0.066 177.453 177.300 0.145 0.000 1.240 274 P CA 0.240 63.415 63.100 0.125 0.000 0.791 274 P CB 1.509 33.182 31.700 -0.045 0.000 0.978 275 E N -0.271 119.980 120.200 0.086 0.000 2.140 275 E HA 0.017 4.371 4.350 0.006 0.000 0.191 275 E C 0.494 177.137 176.600 0.071 0.000 0.973 275 E CA 0.722 57.173 56.400 0.085 0.000 0.829 275 E CB 0.156 29.895 29.700 0.065 0.000 0.781 275 E HN 0.564 nan 8.360 nan 0.000 0.466 276 S N -0.169 115.559 115.700 0.047 0.000 2.556 276 S HA 0.573 5.047 4.470 0.006 0.000 0.271 276 S C -0.842 173.767 174.600 0.016 0.000 1.135 276 S CA -1.045 57.182 58.200 0.045 0.000 0.858 276 S CB 1.463 64.694 63.200 0.051 0.000 1.114 276 S HN 0.031 nan 8.310 nan 0.000 0.468 277 L N 1.446 122.687 121.223 0.030 0.000 2.333 277 L HA 0.619 4.963 4.340 0.006 0.000 0.269 277 L C -0.858 176.028 176.870 0.027 0.000 1.010 277 L CA -0.918 53.931 54.840 0.016 0.000 0.818 277 L CB 1.580 43.668 42.059 0.047 0.000 1.306 277 L HN 0.720 nan 8.230 nan 0.000 0.430 278 D N 0.313 120.722 120.400 0.014 0.000 2.359 278 D HA 0.162 4.806 4.640 0.006 0.000 0.230 278 D C 0.454 176.775 176.300 0.036 0.000 1.118 278 D CA -0.291 53.725 54.000 0.026 0.000 0.844 278 D CB 1.440 42.246 40.800 0.009 0.000 1.059 278 D HN 0.496 nan 8.370 nan 0.000 0.493 279 S N 1.534 117.269 115.700 0.058 0.000 2.582 279 S HA 0.065 4.539 4.470 0.006 0.000 0.234 279 S C 1.448 176.079 174.600 0.052 0.000 0.961 279 S CA -0.409 57.821 58.200 0.049 0.000 0.953 279 S CB 0.128 63.392 63.200 0.107 0.000 0.800 279 S HN 0.243 nan 8.310 nan 0.000 0.471 280 S N 2.690 118.415 115.700 0.041 0.000 2.374 280 S HA -0.190 4.283 4.470 0.006 0.000 0.227 280 S C 1.725 176.327 174.600 0.005 0.000 1.037 280 S CA 1.899 60.112 58.200 0.022 0.000 1.024 280 S CB -0.341 62.871 63.200 0.020 0.000 0.861 280 S HN 0.743 nan 8.310 nan 0.000 0.456 281 E N 1.151 121.372 120.200 0.035 0.000 2.085 281 E HA -0.119 4.235 4.350 0.006 0.000 0.194 281 E C 2.377 178.996 176.600 0.032 0.000 0.994 281 E CA 1.091 57.543 56.400 0.086 0.000 0.801 281 E CB -0.303 29.483 29.700 0.144 0.000 0.743 281 E HN 0.528 nan 8.360 nan 0.000 0.453 282 A N 0.680 123.440 122.820 -0.100 0.000 1.902 282 A HA -0.202 4.122 4.320 0.006 0.000 0.217 282 A C 2.319 179.382 177.584 -0.870 0.000 1.181 282 A CA 1.827 53.417 52.037 -0.745 0.000 0.623 282 A CB -0.465 18.082 19.000 -0.755 0.000 0.818 282 A HN 0.146 nan 8.150 nan 0.000 0.443 283 S N -0.070 115.432 115.700 -0.329 0.000 2.368 283 S HA -0.147 4.326 4.470 0.006 0.000 0.224 283 S C 1.966 176.454 174.600 -0.186 0.000 1.029 283 S CA 1.333 59.400 58.200 -0.223 0.000 0.988 283 S CB -0.459 62.692 63.200 -0.082 0.000 0.838 283 S HN 0.766 nan 8.310 nan 0.000 0.462 284 N N 1.382 120.008 118.700 -0.123 0.000 2.142 284 N HA -0.116 4.628 4.740 0.006 0.000 0.186 284 N C 1.548 177.036 175.510 -0.036 0.000 1.023 284 N CA 1.511 54.528 53.050 -0.055 0.000 0.852 284 N CB -0.073 38.408 38.487 -0.009 0.000 0.998 284 N HN 0.482 nan 8.380 nan 0.000 0.424 285 E N -1.619 118.551 120.200 -0.050 0.000 2.190 285 E HA -0.006 4.348 4.350 0.006 0.000 0.191 285 E C 0.512 177.191 176.600 0.132 0.000 0.978 285 E CA 0.678 57.122 56.400 0.073 0.000 0.839 285 E CB 0.006 29.858 29.700 0.253 0.000 0.787 285 E HN 0.692 nan 8.360 nan 0.000 0.473 286 W N -1.152 120.106 121.300 -0.071 0.000 1.762 286 W HA 0.464 5.128 4.660 0.008 0.000 0.260 286 W C 0.435 176.945 176.519 -0.015 0.000 0.846 286 W CA -0.048 57.253 57.345 -0.073 0.000 1.326 286 W CB -0.115 29.251 29.460 -0.156 0.000 1.010 286 W HN 0.133 nan 8.180 nan 0.000 0.482 287 G N 2.215 110.938 108.800 -0.129 0.000 2.136 287 G HA2 -0.347 3.617 3.960 0.006 0.000 0.242 287 G HA3 -0.347 3.617 3.960 0.006 0.000 0.242 287 G C -0.182 174.661 174.900 -0.095 0.000 0.989 287 G CA -0.049 45.014 45.100 -0.063 0.000 0.682 287 G HN 0.301 nan 8.290 nan 0.000 0.522 288 F N 2.681 122.314 119.950 -0.528 0.000 2.604 288 F HA 0.376 4.906 4.527 0.004 0.000 0.390 288 F C 0.750 176.437 175.800 -0.188 0.000 1.053 288 F CA 0.491 58.219 58.000 -0.453 0.000 1.256 288 F CB 0.456 38.966 39.000 -0.816 0.000 0.996 288 F HN 0.881 nan 8.300 nan 0.000 0.564 289 S N 6.509 121.681 115.700 -0.879 0.000 2.596 289 S HA 0.748 5.222 4.470 0.006 0.000 0.270 289 S C -1.491 172.715 174.600 -0.657 0.000 1.155 289 S CA -1.190 56.543 58.200 -0.778 0.000 0.827 289 S CB 1.719 64.727 63.200 -0.321 0.000 1.130 289 S HN 0.508 nan 8.310 nan 0.000 0.467 290 I N 1.552 121.870 120.570 -0.419 0.000 2.433 290 I HA 0.447 4.621 4.170 0.006 0.000 0.292 290 I C 0.775 176.856 176.117 -0.060 0.000 1.001 290 I CA -0.442 60.754 61.300 -0.175 0.000 1.119 290 I CB 1.474 39.407 38.000 -0.112 0.000 1.289 290 I HN 0.980 nan 8.210 nan 0.000 0.438 291 E N 4.088 124.303 120.200 0.026 0.000 2.389 291 E HA 0.055 4.409 4.350 0.006 0.000 0.199 291 E C -0.725 175.761 176.600 -0.190 0.000 0.978 291 E CA 0.543 56.898 56.400 -0.076 0.000 0.912 291 E CB 0.516 30.154 29.700 -0.104 0.000 0.907 291 E HN 0.433 nan 8.360 nan 0.000 0.494 292 Y N 2.390 122.770 120.300 0.132 0.000 2.478 292 Y HA 0.118 4.672 4.550 0.006 0.000 0.329 292 Y C 0.137 176.181 175.900 0.239 0.000 0.967 292 Y CA -1.564 56.647 58.100 0.185 0.000 1.255 292 Y CB 0.459 39.097 38.460 0.296 0.000 1.103 292 Y HN 0.003 nan 8.280 nan 0.000 0.497 293 D N 0.807 121.370 120.400 0.272 0.000 2.380 293 D HA -0.044 4.600 4.640 0.006 0.000 0.254 293 D C 1.206 177.657 176.300 0.251 0.000 1.288 293 D CA -0.403 53.784 54.000 0.312 0.000 1.008 293 D CB 0.677 41.574 40.800 0.161 0.000 1.099 293 D HN 0.352 nan 8.370 nan 0.000 0.537 294 L N 0.022 121.260 121.223 0.024 0.000 2.017 294 L HA -0.127 4.217 4.340 0.006 0.000 0.208 294 L C 1.582 178.347 176.870 -0.175 0.000 1.073 294 L CA 1.902 56.525 54.840 -0.361 0.000 0.745 294 L CB -1.140 40.642 42.059 -0.462 0.000 0.894 294 L HN 0.365 nan 8.230 nan 0.000 0.432 295 D N -0.695 119.655 120.400 -0.084 0.000 2.104 295 D HA -0.239 4.405 4.640 0.006 0.000 0.194 295 D C 2.321 178.601 176.300 -0.032 0.000 0.994 295 D CA 1.363 55.329 54.000 -0.056 0.000 0.830 295 D CB -0.105 40.677 40.800 -0.029 0.000 0.959 295 D HN 0.326 nan 8.370 nan 0.000 0.452 296 R N 0.210 120.718 120.500 0.013 0.000 2.115 296 R HA -0.118 4.226 4.340 0.006 0.000 0.230 296 R C 2.203 178.520 176.300 0.029 0.000 1.111 296 R CA 1.731 57.868 56.100 0.062 0.000 0.976 296 R CB -0.308 30.056 30.300 0.107 0.000 0.870 296 R HN 0.166 nan 8.270 nan 0.000 0.445 297 T N -0.267 114.242 114.554 -0.075 0.000 2.777 297 T HA -0.079 4.274 4.350 0.006 0.000 0.266 297 T C 1.935 176.387 174.700 -0.414 0.000 1.040 297 T CA 1.386 63.201 62.100 -0.475 0.000 1.141 297 T CB -0.174 68.367 68.868 -0.544 0.000 0.868 297 T HN 0.271 nan 8.240 nan 0.000 0.444 298 I N 1.375 121.839 120.570 -0.177 0.000 2.179 298 I HA -0.136 4.038 4.170 0.006 0.000 0.242 298 I C 2.489 178.583 176.117 -0.039 0.000 1.088 298 I CA 1.710 63.000 61.300 -0.018 0.000 1.357 298 I CB -0.370 37.642 38.000 0.020 0.000 1.051 298 I HN 0.273 nan 8.210 nan 0.000 0.409 299 D N 0.386 120.753 120.400 -0.055 0.000 2.144 299 D HA -0.208 4.435 4.640 0.006 0.000 0.200 299 D C 1.691 177.952 176.300 -0.064 0.000 0.978 299 D CA 1.421 55.394 54.000 -0.045 0.000 0.833 299 D CB -0.300 40.484 40.800 -0.027 0.000 0.961 299 D HN 0.350 nan 8.370 nan 0.000 0.470 300 D N -0.435 119.928 120.400 -0.062 0.000 2.149 300 D HA -0.078 4.566 4.640 0.006 0.000 0.201 300 D C 2.082 178.362 176.300 -0.033 0.000 0.972 300 D CA 0.660 54.673 54.000 0.023 0.000 0.835 300 D CB 0.138 41.032 40.800 0.156 0.000 0.966 300 D HN -0.067 nan 8.370 nan 0.000 0.476 301 M N -0.086 119.374 119.600 -0.233 0.000 2.132 301 M HA -0.054 4.430 4.480 0.006 0.000 0.263 301 M C 2.257 178.360 176.300 -0.328 0.000 1.065 301 M CA 0.845 55.901 55.300 -0.407 0.000 1.122 301 M CB -0.583 31.355 32.600 -1.103 0.000 1.365 301 M HN 0.193 nan 8.290 nan 0.000 0.411 302 I N -0.128 120.332 120.570 -0.182 0.000 2.179 302 I HA -0.337 3.837 4.170 0.006 0.000 0.242 302 I C 2.322 178.338 176.117 -0.170 0.000 1.088 302 I CA 1.261 62.507 61.300 -0.090 0.000 1.357 302 I CB -0.571 37.414 38.000 -0.025 0.000 1.051 302 I HN 0.334 nan 8.210 nan 0.000 0.409 303 D N 0.341 120.617 120.400 -0.206 0.000 2.103 303 D HA -0.243 4.401 4.640 0.006 0.000 0.190 303 D C 2.086 178.130 176.300 -0.426 0.000 0.997 303 D CA 1.674 55.487 54.000 -0.312 0.000 0.833 303 D CB -0.103 40.470 40.800 -0.379 0.000 0.961 303 D HN 0.439 nan 8.370 nan 0.000 0.447 304 H N -0.169 118.656 119.070 -0.408 0.000 2.395 304 H HA -0.033 4.527 4.556 0.006 0.000 0.299 304 H C 2.280 177.348 175.328 -0.432 0.000 1.070 304 H CA 0.439 56.134 56.048 -0.587 0.000 1.356 304 H CB 0.235 29.167 29.762 -1.384 0.000 1.401 304 H HN 0.231 nan 8.280 nan 0.000 0.524 305 I N 0.446 120.844 120.570 -0.286 0.000 2.315 305 I HA -0.160 4.014 4.170 0.006 0.000 0.248 305 I C 2.349 178.319 176.117 -0.244 0.000 1.117 305 I CA 0.720 61.830 61.300 -0.316 0.000 1.404 305 I CB -0.914 36.836 38.000 -0.418 0.000 1.071 305 I HN 0.047 nan 8.210 nan 0.000 0.419 306 S N 0.257 115.834 115.700 -0.206 0.000 2.368 306 S HA -0.198 4.276 4.470 0.006 0.000 0.225 306 S C 1.960 176.475 174.600 -0.142 0.000 1.030 306 S CA 1.199 59.304 58.200 -0.158 0.000 0.999 306 S CB -0.146 62.965 63.200 -0.149 0.000 0.844 306 S HN 0.466 nan 8.310 nan 0.000 0.459 307 E N 1.074 121.175 120.200 -0.165 0.000 2.072 307 E HA -0.164 4.190 4.350 0.006 0.000 0.191 307 E C 2.087 178.630 176.600 -0.096 0.000 0.985 307 E CA 0.936 57.255 56.400 -0.136 0.000 0.801 307 E CB -0.069 29.535 29.700 -0.160 0.000 0.750 307 E HN 0.352 nan 8.360 nan 0.000 0.452 308 K N 0.265 120.610 120.400 -0.091 0.000 2.103 308 K HA -0.092 4.232 4.320 0.006 0.000 0.207 308 K C 1.793 178.374 176.600 -0.032 0.000 1.048 308 K CA 0.987 57.248 56.287 -0.042 0.000 0.930 308 K CB 0.048 32.529 32.500 -0.031 0.000 0.716 308 K HN 0.169 nan 8.250 nan 0.000 0.444 309 L N -0.207 120.980 121.223 -0.061 0.000 2.628 309 L HA 0.216 4.560 4.340 0.006 0.000 0.229 309 L C 0.723 177.568 176.870 -0.041 0.000 1.137 309 L CA 0.188 55.005 54.840 -0.038 0.000 0.909 309 L CB 0.374 42.402 42.059 -0.051 0.000 1.137 309 L HN 0.454 nan 8.230 nan 0.000 0.470 310 G N 0.868 109.637 108.800 -0.052 0.000 2.283 310 G HA2 -0.280 3.684 3.960 0.006 0.000 0.280 310 G HA3 -0.280 3.684 3.960 0.006 0.000 0.280 310 G C 0.826 175.698 174.900 -0.048 0.000 1.029 310 G CA 0.444 45.514 45.100 -0.050 0.000 0.840 310 G HN 0.300 nan 8.290 nan 0.000 0.505 311 I N -0.319 120.215 120.570 -0.059 0.000 2.406 311 I HA 0.073 4.247 4.170 0.006 0.000 0.249 311 I C 1.178 177.261 176.117 -0.056 0.000 1.122 311 I CA 1.328 62.595 61.300 -0.056 0.000 1.431 311 I CB -0.658 37.302 38.000 -0.067 0.000 1.087 311 I HN 0.550 nan 8.210 nan 0.000 0.424 312 E N 1.644 121.801 120.200 -0.071 0.000 2.216 312 E HA 0.517 4.871 4.350 0.006 0.000 0.260 312 E C -0.015 176.538 176.600 -0.078 0.000 0.880 312 E CA -0.576 55.784 56.400 -0.067 0.000 0.765 312 E CB 1.804 31.458 29.700 -0.076 0.000 1.174 312 E HN 0.115 nan 8.360 nan 0.000 0.417 313 G N 2.143 110.907 108.800 -0.060 0.000 2.664 313 G HA2 -0.091 3.873 3.960 0.006 0.000 0.242 313 G HA3 -0.091 3.873 3.960 0.006 0.000 0.242 313 G C 0.778 175.574 174.900 -0.173 0.000 1.225 313 G CA -0.459 44.584 45.100 -0.095 0.000 0.849 313 G HN 0.598 nan 8.290 nan 0.000 0.581 314 K N -0.461 119.752 120.400 -0.312 0.000 2.280 314 K HA -0.086 4.237 4.320 0.006 0.000 0.202 314 K C 0.419 176.832 176.600 -0.311 0.000 1.047 314 K CA 1.134 57.230 56.287 -0.319 0.000 0.942 314 K CB -0.273 32.056 32.500 -0.285 0.000 0.739 314 K HN 0.733 nan 8.250 nan 0.000 0.457 315 H N 0.000 119.055 119.070 -0.026 0.000 2.539 315 H HA 0.000 4.560 4.556 0.007 0.000 0.296 315 H CA 0.000 56.033 56.048 -0.024 0.000 1.023 315 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 315 H HN 0.000 nan 8.280 nan 0.000 0.496