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 3mvx_1_B DATA FIRST_RESID 3 DATA SEQUENCE PDEITTAWPV NVGPLNPHLY TPNQMFAQSM VYEPLVKYQA DGSVIPWLAK DATA SEQUENCE SWTHSEDGKT WTFTLRDDVK FSNGEPFDAE AAAENFRAVL DNRQRHAWLE DATA SEQUENCE LANQIVDVKA LSKTELQITL KSAYYPFLQE LALPRPFRFI APSQFKNHET DATA SEQUENCE MNGIKAPIGT GPWILQESKL NQYDVFVRNE NYWGEKPAIK KITFNVIPDP DATA SEQUENCE TTRAVAFETG DIDLLYGNEG LLPLDTFARF SQNPAYHTQL SQPIETVMLA DATA SEQUENCE LNTAKAPTNE LAVREALNYA VNKKSLIDNA LYGTQQVADT LFAPSVPYAN DATA SEQUENCE LGLKPSQYDP QKAKALLEKA GWTLPAGKDI REKNGQPLRI ELSFIGTDAL DATA SEQUENCE SKSMAEIIQA DMRQIGADVS LIGEEESSIY ARQRDGRFGM IFHRTWGAPY DATA SEQUENCE DPHAFLSSMR VPSHADFQAQ QGLADKPLID KEIGEVLATH DETQRQALYR DATA SEQUENCE DILTRLHDEA VYLPISYISM MVVSKPELGN IPYAPIATEI PFEQIKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.303 177.300 0.004 0.000 1.155 3 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 3 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 4 D N 0.963 121.369 120.400 0.011 0.000 2.491 4 D HA 0.148 4.791 4.640 0.005 0.000 0.228 4 D C -0.068 176.250 176.300 0.029 0.000 1.183 4 D CA -0.030 53.985 54.000 0.025 0.000 0.827 4 D CB 0.348 41.167 40.800 0.031 0.000 0.989 4 D HN 0.378 nan 8.370 nan 0.000 0.494 5 E N 0.499 120.702 120.200 0.006 0.000 2.256 5 E HA 0.662 5.015 4.350 0.005 0.000 0.267 5 E C -0.070 176.503 176.600 -0.044 0.000 0.892 5 E CA -1.124 55.267 56.400 -0.015 0.000 0.775 5 E CB 2.634 32.322 29.700 -0.020 0.000 1.207 5 E HN 0.260 nan 8.360 nan 0.000 0.420 6 I N -2.251 118.264 120.570 -0.091 0.000 2.934 6 I HA 0.662 4.835 4.170 0.005 0.000 0.306 6 I C -0.833 175.177 176.117 -0.177 0.000 1.110 6 I CA -0.690 60.544 61.300 -0.110 0.000 1.019 6 I CB 2.622 40.561 38.000 -0.101 0.000 1.227 6 I HN 0.250 nan 8.210 nan 0.000 0.434 7 T N 2.196 116.664 114.554 -0.143 0.000 2.841 7 T HA 0.608 4.961 4.350 0.005 0.000 0.283 7 T C -0.388 174.222 174.700 -0.151 0.000 1.000 7 T CA -0.384 61.617 62.100 -0.165 0.000 0.977 7 T CB 1.818 70.630 68.868 -0.092 0.000 0.979 7 T HN 0.892 nan 8.240 nan 0.000 0.446 8 T N 0.733 115.143 114.554 -0.241 0.000 2.626 8 T HA 0.863 5.216 4.350 0.005 0.000 0.279 8 T C -1.641 173.068 174.700 0.015 0.000 0.983 8 T CA -0.337 61.691 62.100 -0.121 0.000 1.059 8 T CB 1.301 70.046 68.868 -0.205 0.000 1.396 8 T HN 0.833 nan 8.240 nan 0.000 0.519 9 A N 0.256 123.185 122.820 0.181 0.000 2.556 9 A HA 0.783 5.106 4.320 0.005 0.000 0.294 9 A C -1.878 176.023 177.584 0.529 0.000 1.091 9 A CA -0.728 51.492 52.037 0.304 0.000 0.704 9 A CB 1.476 20.595 19.000 0.199 0.000 1.300 9 A HN 0.738 nan 8.150 nan 0.000 0.406 10 W N 1.077 122.517 121.300 0.234 0.000 3.167 10 W HA 0.424 5.087 4.660 0.005 0.000 0.324 10 W C -2.790 173.812 176.519 0.138 0.000 1.230 10 W CA -1.758 55.700 57.345 0.188 0.000 1.184 10 W CB 2.232 31.852 29.460 0.268 0.000 1.414 10 W HN 0.491 nan 8.180 nan 0.000 0.551 11 P HA -0.070 nan 4.420 nan 0.000 0.233 11 P C 0.091 177.376 177.300 -0.025 0.000 1.167 11 P CA 1.185 64.163 63.100 -0.203 0.000 0.770 11 P CB 0.296 31.784 31.700 -0.352 0.000 0.837 12 V N -5.331 114.660 119.914 0.127 0.000 3.181 12 V HA 0.480 4.603 4.120 0.005 0.000 0.308 12 V C -0.454 175.827 176.094 0.311 0.000 1.214 12 V CA -1.571 60.843 62.300 0.191 0.000 1.053 12 V CB 1.340 33.253 31.823 0.151 0.000 1.069 12 V HN -0.294 nan 8.190 nan 0.000 0.441 13 N N 0.061 118.866 118.700 0.175 0.000 2.340 13 N HA 0.313 5.056 4.740 0.005 0.000 0.236 13 N C 1.246 176.820 175.510 0.107 0.000 1.296 13 N CA 0.368 53.496 53.050 0.130 0.000 0.896 13 N CB 1.264 39.770 38.487 0.033 0.000 1.127 13 N HN 0.931 nan 8.380 nan 0.000 0.442 14 V N -1.329 118.587 119.914 0.004 0.000 2.970 14 V HA 0.234 4.357 4.120 0.005 0.000 0.260 14 V C 1.024 177.049 176.094 -0.115 0.000 1.100 14 V CA 1.007 63.226 62.300 -0.135 0.000 1.122 14 V CB -1.645 30.043 31.823 -0.225 0.000 0.721 14 V HN 0.900 nan 8.190 nan 0.000 0.483 15 G N 0.659 109.418 108.800 -0.068 0.000 2.660 15 G HA2 -0.130 3.833 3.960 0.005 0.000 0.247 15 G HA3 -0.130 3.833 3.960 0.005 0.000 0.247 15 G C -1.477 173.377 174.900 -0.077 0.000 1.328 15 G CA -0.114 44.947 45.100 -0.065 0.000 0.884 15 G HN 0.367 nan 8.290 nan 0.000 0.531 16 P HA 0.163 nan 4.420 nan 0.000 0.241 16 P C 1.123 178.397 177.300 -0.043 0.000 1.191 16 P CA 1.014 64.078 63.100 -0.061 0.000 0.771 16 P CB -0.064 31.603 31.700 -0.055 0.000 0.929 17 L N -1.613 119.586 121.223 -0.039 0.000 3.548 17 L HA -0.174 4.169 4.340 0.005 0.000 0.443 17 L C 0.218 177.119 176.870 0.052 0.000 1.286 17 L CA -0.175 54.690 54.840 0.040 0.000 0.863 17 L CB -2.588 39.522 42.059 0.085 0.000 1.734 17 L HN 0.203 nan 8.230 nan 0.000 0.873 18 N N 2.789 121.438 118.700 -0.085 0.000 2.431 18 N HA 0.135 4.878 4.740 0.005 0.000 0.265 18 N C -0.808 174.474 175.510 -0.380 0.000 1.184 18 N CA -1.447 51.468 53.050 -0.225 0.000 0.943 18 N CB 1.157 39.532 38.487 -0.187 0.000 1.080 18 N HN 0.136 nan 8.380 nan 0.000 0.477 19 P HA -0.079 nan 4.420 nan 0.000 0.230 19 P C -0.069 176.900 177.300 -0.552 0.000 1.158 19 P CA 1.342 63.912 63.100 -0.884 0.000 0.769 19 P CB 0.090 30.870 31.700 -1.534 0.000 0.807 20 H N -1.943 116.881 119.070 -0.410 0.000 2.594 20 H HA 0.342 4.901 4.556 0.005 0.000 0.279 20 H C 0.889 176.056 175.328 -0.268 0.000 1.042 20 H CA -0.524 55.309 56.048 -0.357 0.000 1.177 20 H CB 0.395 29.975 29.762 -0.302 0.000 1.524 20 H HN 0.069 nan 8.280 nan 0.000 0.537 21 L N -0.703 120.366 121.223 -0.257 0.000 2.230 21 L HA 0.380 4.723 4.340 0.005 0.000 0.255 21 L C -0.709 175.880 176.870 -0.468 0.000 1.039 21 L CA -1.155 53.544 54.840 -0.234 0.000 0.846 21 L CB 1.383 43.406 42.059 -0.060 0.000 1.419 21 L HN 0.048 nan 8.230 nan 0.000 0.435 22 Y N -1.138 119.150 120.300 -0.021 0.000 3.211 22 Y HA 0.269 4.822 4.550 0.005 0.000 0.345 22 Y C 0.841 176.703 175.900 -0.064 0.000 1.334 22 Y CA -0.338 57.734 58.100 -0.046 0.000 0.933 22 Y CB 0.080 38.508 38.460 -0.053 0.000 1.250 22 Y HN 0.360 nan 8.280 nan 0.000 0.831 23 T N 3.558 118.180 114.554 0.112 0.000 2.946 23 T HA 0.046 4.399 4.350 0.005 0.000 0.311 23 T C -1.598 173.099 174.700 -0.005 0.000 1.063 23 T CA -0.966 61.145 62.100 0.018 0.000 1.139 23 T CB 0.169 69.029 68.868 -0.014 0.000 0.994 23 T HN 0.384 nan 8.240 nan 0.000 0.547 24 P HA 0.106 nan 4.420 nan 0.000 0.253 24 P C -0.372 176.914 177.300 -0.023 0.000 1.260 24 P CA -0.154 62.936 63.100 -0.017 0.000 0.800 24 P CB -0.069 31.617 31.700 -0.023 0.000 1.162 25 N N 1.149 119.820 118.700 -0.047 0.000 2.492 25 N HA 0.081 4.824 4.740 0.005 0.000 0.262 25 N C 0.184 175.639 175.510 -0.091 0.000 1.202 25 N CA 0.107 53.104 53.050 -0.087 0.000 0.926 25 N CB 0.249 38.665 38.487 -0.118 0.000 1.078 25 N HN 0.005 nan 8.380 nan 0.000 0.454 26 Q N 2.091 121.792 119.800 -0.165 0.000 2.257 26 Q HA 0.206 4.549 4.340 0.005 0.000 0.255 26 Q C 0.741 176.548 176.000 -0.322 0.000 0.920 26 Q CA -0.156 55.534 55.803 -0.188 0.000 0.927 26 Q CB 1.438 29.988 28.738 -0.314 0.000 1.229 26 Q HN 0.707 nan 8.270 nan 0.000 0.433 27 M N 1.488 120.999 119.600 -0.149 0.000 2.202 27 M HA -0.181 4.302 4.480 0.005 0.000 0.262 27 M C 1.536 177.740 176.300 -0.161 0.000 1.063 27 M CA 1.819 57.053 55.300 -0.110 0.000 1.097 27 M CB -0.482 32.114 32.600 -0.006 0.000 1.382 27 M HN 0.628 nan 8.290 nan 0.000 0.413 28 F N -0.057 119.766 119.950 -0.211 0.000 2.325 28 F HA 0.224 4.754 4.527 0.006 0.000 0.299 28 F C 2.215 177.844 175.800 -0.284 0.000 1.090 28 F CA 0.732 58.578 58.000 -0.258 0.000 1.392 28 F CB -0.879 37.873 39.000 -0.413 0.000 1.053 28 F HN -0.026 nan 8.300 nan 0.000 0.521 29 A N 0.543 122.455 122.820 -1.513 0.000 1.930 29 A HA -0.070 4.253 4.320 0.005 0.000 0.215 29 A C 2.227 179.577 177.584 -0.390 0.000 1.176 29 A CA 1.109 52.489 52.037 -1.096 0.000 0.632 29 A CB -0.798 17.514 19.000 -1.147 0.000 0.819 29 A HN 0.528 nan 8.150 nan 0.000 0.445 30 Q N -0.105 119.538 119.800 -0.261 0.000 2.096 30 Q HA -0.125 4.218 4.340 0.005 0.000 0.204 30 Q C 2.299 178.346 176.000 0.079 0.000 0.982 30 Q CA 1.809 57.631 55.803 0.032 0.000 0.850 30 Q CB -0.188 28.551 28.738 0.003 0.000 0.901 30 Q HN 0.605 nan 8.270 nan 0.000 0.422 31 S N 0.189 115.881 115.700 -0.014 0.000 2.447 31 S HA -0.077 4.396 4.470 0.005 0.000 0.233 31 S C 1.760 176.405 174.600 0.075 0.000 1.006 31 S CA 0.906 59.136 58.200 0.050 0.000 0.957 31 S CB -0.049 63.177 63.200 0.043 0.000 0.773 31 S HN 0.332 nan 8.310 nan 0.000 0.507 32 M N 0.124 119.733 119.600 0.015 0.000 2.254 32 M HA -0.015 4.468 4.480 0.005 0.000 0.265 32 M C 1.768 178.164 176.300 0.160 0.000 1.066 32 M CA 1.082 56.460 55.300 0.130 0.000 1.123 32 M CB -0.151 32.339 32.600 -0.184 0.000 1.388 32 M HN 0.158 nan 8.290 nan 0.000 0.425 33 V N -1.763 118.143 119.914 -0.015 0.000 2.949 33 V HA -0.021 4.102 4.120 0.005 0.000 0.245 33 V C 0.052 175.942 176.094 -0.340 0.000 1.086 33 V CA 0.710 62.872 62.300 -0.230 0.000 1.097 33 V CB -0.183 31.330 31.823 -0.517 0.000 0.762 33 V HN 0.194 nan 8.190 nan 0.000 0.470 34 Y N -0.070 120.313 120.300 0.139 0.000 2.509 34 Y HA 0.682 5.235 4.550 0.005 0.000 0.341 34 Y C 0.158 176.162 175.900 0.173 0.000 1.038 34 Y CA -1.329 56.862 58.100 0.150 0.000 1.089 34 Y CB 1.248 39.745 38.460 0.061 0.000 1.241 34 Y HN 0.063 nan 8.280 nan 0.000 0.468 35 E N 3.295 123.744 120.200 0.416 0.000 2.343 35 E HA 0.435 4.788 4.350 0.005 0.000 0.270 35 E C -2.812 174.028 176.600 0.401 0.000 0.895 35 E CA -2.280 54.371 56.400 0.419 0.000 0.767 35 E CB 2.835 32.877 29.700 0.571 0.000 1.248 35 E HN 0.255 nan 8.360 nan 0.000 0.440 36 P HA 0.239 nan 4.420 nan 0.000 0.283 36 P C 0.471 178.015 177.300 0.407 0.000 1.278 36 P CA -0.493 62.795 63.100 0.313 0.000 0.834 36 P CB 1.346 33.122 31.700 0.127 0.000 1.150 37 L N -0.332 121.087 121.223 0.327 0.000 2.093 37 L HA -0.011 4.332 4.340 0.005 0.000 0.208 37 L C 1.175 178.151 176.870 0.178 0.000 1.085 37 L CA 1.396 56.336 54.840 0.165 0.000 0.755 37 L CB -0.445 41.541 42.059 -0.121 0.000 0.904 37 L HN 0.267 nan 8.230 nan 0.000 0.435 38 V N -3.806 116.171 119.914 0.104 0.000 3.007 38 V HA 0.487 4.610 4.120 0.005 0.000 0.311 38 V C -0.769 175.381 176.094 0.094 0.000 1.120 38 V CA -1.088 61.293 62.300 0.135 0.000 0.980 38 V CB 2.235 33.991 31.823 -0.111 0.000 1.033 38 V HN 0.014 nan 8.190 nan 0.000 0.429 39 K N 2.021 122.476 120.400 0.092 0.000 2.292 39 K HA 0.488 4.811 4.320 0.005 0.000 0.257 39 K C -1.602 175.000 176.600 0.005 0.000 0.940 39 K CA -0.765 55.456 56.287 -0.109 0.000 0.811 39 K CB 1.885 34.073 32.500 -0.521 0.000 1.120 39 K HN 0.876 nan 8.250 nan 0.000 0.428 40 Y N 3.154 123.392 120.300 -0.102 0.000 2.346 40 Y HA 0.090 4.642 4.550 0.004 0.000 0.330 40 Y C -0.462 175.421 175.900 -0.029 0.000 1.178 40 Y CA 0.447 58.521 58.100 -0.044 0.000 1.331 40 Y CB 0.869 39.301 38.460 -0.047 0.000 1.253 40 Y HN 0.496 nan 8.280 nan 0.000 0.529 41 Q N 3.839 123.158 119.800 -0.801 0.000 2.348 41 Q HA 0.480 4.823 4.340 0.005 0.000 0.271 41 Q C 0.648 176.201 176.000 -0.745 0.000 1.067 41 Q CA -0.091 55.394 55.803 -0.531 0.000 0.839 41 Q CB 1.937 30.508 28.738 -0.278 0.000 1.354 41 Q HN 0.902 nan 8.270 nan 0.000 0.447 42 A N 1.597 124.229 122.820 -0.314 0.000 2.024 42 A HA -0.213 4.110 4.320 0.005 0.000 0.220 42 A C 1.178 178.681 177.584 -0.136 0.000 1.164 42 A CA 2.224 54.167 52.037 -0.156 0.000 0.643 42 A CB -0.398 18.586 19.000 -0.028 0.000 0.806 42 A HN 0.776 nan 8.150 nan 0.000 0.451 43 D N -2.099 118.211 120.400 -0.150 0.000 2.363 43 D HA 0.236 4.879 4.640 0.005 0.000 0.226 43 D C 1.181 177.438 176.300 -0.072 0.000 1.020 43 D CA 1.119 55.070 54.000 -0.083 0.000 0.892 43 D CB -0.546 40.224 40.800 -0.050 0.000 0.900 43 D HN 0.827 nan 8.370 nan 0.000 0.531 44 G N -0.182 108.510 108.800 -0.179 0.000 2.194 44 G HA2 -0.267 3.695 3.960 0.005 0.000 0.236 44 G HA3 -0.267 3.695 3.960 0.005 0.000 0.236 44 G C 0.455 175.377 174.900 0.037 0.000 0.987 44 G CA 0.383 45.498 45.100 0.024 0.000 0.635 44 G HN 0.806 nan 8.290 nan 0.000 0.520 45 S N -0.495 115.156 115.700 -0.081 0.000 2.661 45 S HA 0.823 5.296 4.470 0.005 0.000 0.265 45 S C 0.478 175.079 174.600 0.002 0.000 1.225 45 S CA 0.060 58.275 58.200 0.025 0.000 0.986 45 S CB 2.031 65.257 63.200 0.043 0.000 1.008 45 S HN 1.842 nan 8.310 nan 0.000 0.565 46 V N -1.213 118.779 119.914 0.130 0.000 2.919 46 V HA 0.823 4.946 4.120 0.005 0.000 0.316 46 V C -0.285 175.955 176.094 0.243 0.000 1.077 46 V CA -1.266 61.124 62.300 0.150 0.000 0.977 46 V CB 0.929 32.846 31.823 0.157 0.000 1.039 46 V HN 1.077 nan 8.190 nan 0.000 0.441 47 I N -1.335 119.389 120.570 0.257 0.000 2.797 47 I HA 0.769 4.942 4.170 0.005 0.000 0.307 47 I C -2.714 173.720 176.117 0.530 0.000 1.033 47 I CA -2.855 58.663 61.300 0.364 0.000 1.071 47 I CB 1.811 39.987 38.000 0.294 0.000 1.255 47 I HN 0.359 nan 8.210 nan 0.000 0.445 48 P HA -0.058 nan 4.420 nan 0.000 0.264 48 P C -0.929 176.752 177.300 0.634 0.000 1.179 48 P CA 0.404 63.896 63.100 0.654 0.000 0.763 48 P CB 0.468 32.415 31.700 0.413 0.000 0.806 49 W N 2.862 124.325 121.300 0.271 0.000 4.480 49 W HA 0.148 4.811 4.660 0.005 0.000 0.613 49 W C 1.513 178.021 176.519 -0.019 0.000 3.468 49 W CA -0.058 57.419 57.345 0.220 0.000 1.136 49 W CB -0.447 29.160 29.460 0.245 0.000 2.120 49 W HN 0.028 nan 8.180 nan 0.000 0.350 50 L N 1.776 123.015 121.223 0.028 0.000 2.012 50 L HA -0.105 4.238 4.340 0.005 0.000 0.210 50 L C 1.284 178.119 176.870 -0.058 0.000 1.073 50 L CA 1.512 56.183 54.840 -0.281 0.000 0.748 50 L CB -1.217 40.688 42.059 -0.256 0.000 0.891 50 L HN 0.061 nan 8.230 nan 0.000 0.431 51 A N -0.251 122.663 122.820 0.157 0.000 2.362 51 A HA 0.095 4.418 4.320 0.005 0.000 0.276 51 A C 1.160 178.962 177.584 0.364 0.000 1.153 51 A CA -0.199 52.026 52.037 0.312 0.000 0.813 51 A CB 0.630 19.934 19.000 0.507 0.000 1.081 51 A HN 0.171 nan 8.150 nan 0.000 0.507 52 K N 1.041 121.590 120.400 0.249 0.000 2.186 52 K HA 0.010 4.333 4.320 0.005 0.000 0.202 52 K C 0.504 177.221 176.600 0.195 0.000 1.052 52 K CA 1.355 57.746 56.287 0.175 0.000 0.965 52 K CB 0.008 32.542 32.500 0.057 0.000 0.746 52 K HN 0.910 nan 8.250 nan 0.000 0.457 53 S N -1.660 114.202 115.700 0.270 0.000 2.615 53 S HA 0.564 5.037 4.470 0.005 0.000 0.269 53 S C -1.840 172.950 174.600 0.316 0.000 1.161 53 S CA -1.132 57.093 58.200 0.041 0.000 0.817 53 S CB 0.878 64.032 63.200 -0.077 0.000 1.131 53 S HN 0.350 nan 8.310 nan 0.000 0.467 54 W N -0.293 121.032 121.300 0.042 0.000 3.066 54 W HA 0.768 5.431 4.660 0.005 0.000 0.330 54 W C -1.125 175.345 176.519 -0.081 0.000 1.253 54 W CA -0.395 56.894 57.345 -0.094 0.000 1.187 54 W CB 0.547 29.798 29.460 -0.348 0.000 1.434 54 W HN 1.069 nan 8.180 nan 0.000 0.572 55 T N -1.251 113.350 114.554 0.077 0.000 2.896 55 T HA 0.697 5.050 4.350 0.005 0.000 0.297 55 T C -1.000 173.602 174.700 -0.163 0.000 1.108 55 T CA -0.729 61.317 62.100 -0.091 0.000 1.004 55 T CB 1.945 70.734 68.868 -0.132 0.000 1.159 55 T HN 1.156 nan 8.240 nan 0.000 0.499 56 H N -0.309 118.509 119.070 -0.420 0.000 2.895 56 H HA 0.675 5.234 4.556 0.005 0.000 0.373 56 H C -0.359 174.694 175.328 -0.458 0.000 1.174 56 H CA -0.824 54.765 56.048 -0.764 0.000 1.144 56 H CB 1.532 30.279 29.762 -1.691 0.000 1.793 56 H HN 0.873 nan 8.280 nan 0.000 0.551 57 S N 0.619 116.156 115.700 -0.272 0.000 2.600 57 S HA -0.067 4.405 4.470 0.005 0.000 0.265 57 S C 1.227 175.780 174.600 -0.079 0.000 1.325 57 S CA 0.006 58.105 58.200 -0.169 0.000 1.002 57 S CB 1.214 64.353 63.200 -0.101 0.000 0.921 57 S HN 0.870 nan 8.310 nan 0.000 0.554 58 E N 0.765 120.921 120.200 -0.074 0.000 2.204 58 E HA -0.231 4.122 4.350 0.005 0.000 0.194 58 E C 0.726 177.345 176.600 0.031 0.000 0.989 58 E CA 1.509 57.899 56.400 -0.016 0.000 0.824 58 E CB -0.585 29.094 29.700 -0.034 0.000 0.756 58 E HN 0.862 nan 8.360 nan 0.000 0.477 59 D N 0.377 120.783 120.400 0.009 0.000 2.363 59 D HA 0.028 4.671 4.640 0.005 0.000 0.226 59 D C 1.316 177.626 176.300 0.017 0.000 1.020 59 D CA 0.780 54.789 54.000 0.014 0.000 0.892 59 D CB -0.218 40.584 40.800 0.002 0.000 0.900 59 D HN 0.370 nan 8.370 nan 0.000 0.531 60 G N 0.430 109.239 108.800 0.015 0.000 2.179 60 G HA2 -0.387 3.576 3.960 0.005 0.000 0.257 60 G HA3 -0.387 3.576 3.960 0.005 0.000 0.257 60 G C 0.921 175.863 174.900 0.069 0.000 1.010 60 G CA 0.632 45.707 45.100 -0.042 0.000 0.736 60 G HN 0.481 nan 8.290 nan 0.000 0.513 61 K N -1.093 119.324 120.400 0.029 0.000 2.370 61 K HA 0.135 4.458 4.320 0.005 0.000 0.194 61 K C 0.403 177.065 176.600 0.103 0.000 1.070 61 K CA 0.842 57.168 56.287 0.065 0.000 0.998 61 K CB 0.604 33.114 32.500 0.016 0.000 0.911 61 K HN 0.304 nan 8.250 nan 0.000 0.533 62 T N 0.711 115.290 114.554 0.041 0.000 2.809 62 T HA 0.332 4.685 4.350 0.005 0.000 0.284 62 T C -1.433 173.284 174.700 0.029 0.000 0.992 62 T CA -0.534 61.610 62.100 0.074 0.000 0.957 62 T CB 0.748 69.623 68.868 0.011 0.000 0.942 62 T HN 0.045 nan 8.240 nan 0.000 0.439 63 W N 1.862 123.155 121.300 -0.011 0.000 2.702 63 W HA 0.583 5.246 4.660 0.005 0.000 0.331 63 W C 0.158 176.682 176.519 0.010 0.000 1.049 63 W CA -0.764 56.588 57.345 0.012 0.000 1.230 63 W CB 1.637 31.152 29.460 0.092 0.000 1.408 63 W HN 0.554 nan 8.180 nan 0.000 0.492 64 T N 1.507 116.135 114.554 0.123 0.000 2.847 64 T HA 0.638 4.991 4.350 0.005 0.000 0.291 64 T C -1.226 173.534 174.700 0.099 0.000 0.998 64 T CA -0.532 61.656 62.100 0.147 0.000 0.967 64 T CB 0.092 69.025 68.868 0.107 0.000 0.954 64 T HN 0.122 nan 8.240 nan 0.000 0.441 65 F N 2.553 122.664 119.950 0.268 0.000 2.408 65 F HA 0.454 4.984 4.527 0.005 0.000 0.344 65 F C 1.183 177.099 175.800 0.193 0.000 1.112 65 F CA -0.674 57.507 58.000 0.302 0.000 1.096 65 F CB 1.831 40.977 39.000 0.244 0.000 1.129 65 F HN 0.468 nan 8.300 nan 0.000 0.486 66 T N 5.348 120.103 114.554 0.334 0.000 2.728 66 T HA 0.435 4.788 4.350 0.005 0.000 0.296 66 T C 0.075 174.897 174.700 0.203 0.000 0.940 66 T CA -0.508 61.711 62.100 0.199 0.000 1.013 66 T CB 0.150 69.087 68.868 0.116 0.000 0.912 66 T HN 0.278 nan 8.240 nan 0.000 0.484 67 L N 3.268 124.567 121.223 0.127 0.000 2.375 67 L HA 0.459 4.802 4.340 0.005 0.000 0.271 67 L C 1.215 178.095 176.870 0.016 0.000 1.107 67 L CA -1.071 53.824 54.840 0.091 0.000 0.806 67 L CB 0.652 42.724 42.059 0.021 0.000 1.146 67 L HN 0.450 nan 8.230 nan 0.000 0.447 68 R N 1.154 121.627 120.500 -0.044 0.000 2.758 68 R HA -0.049 4.294 4.340 0.005 0.000 0.263 68 R C 0.077 176.316 176.300 -0.101 0.000 1.010 68 R CA 0.115 56.129 56.100 -0.143 0.000 1.114 68 R CB 0.320 30.392 30.300 -0.381 0.000 0.985 68 R HN 0.683 nan 8.270 nan 0.000 0.439 69 D N -0.248 120.091 120.400 -0.102 0.000 2.433 69 D HA -0.057 4.586 4.640 0.005 0.000 0.211 69 D C 0.123 176.378 176.300 -0.074 0.000 1.114 69 D CA -0.032 53.923 54.000 -0.074 0.000 0.837 69 D CB 0.268 41.037 40.800 -0.052 0.000 0.984 69 D HN 0.546 nan 8.370 nan 0.000 0.505 70 D N 0.119 120.454 120.400 -0.109 0.000 2.462 70 D HA 0.080 4.723 4.640 0.005 0.000 0.221 70 D C -0.157 176.087 176.300 -0.095 0.000 1.173 70 D CA -0.487 53.465 54.000 -0.080 0.000 0.831 70 D CB 0.116 40.880 40.800 -0.060 0.000 1.001 70 D HN -0.014 nan 8.370 nan 0.000 0.499 71 V N 1.137 120.959 119.914 -0.153 0.000 2.407 71 V HA 0.304 4.427 4.120 0.005 0.000 0.278 71 V C 0.070 176.113 176.094 -0.086 0.000 1.037 71 V CA -0.564 61.614 62.300 -0.202 0.000 0.900 71 V CB 1.655 33.179 31.823 -0.498 0.000 0.983 71 V HN -0.014 nan 8.190 nan 0.000 0.459 72 K N 3.948 124.334 120.400 -0.022 0.000 2.207 72 K HA 0.561 4.884 4.320 0.005 0.000 0.255 72 K C -0.489 176.124 176.600 0.022 0.000 0.941 72 K CA -0.646 55.656 56.287 0.025 0.000 0.825 72 K CB 1.510 34.065 32.500 0.091 0.000 1.119 72 K HN 0.367 nan 8.250 nan 0.000 0.430 73 F N 0.635 120.684 119.950 0.165 0.000 2.539 73 F HA -0.136 4.393 4.527 0.005 0.000 0.340 73 F C 2.088 177.965 175.800 0.127 0.000 1.185 73 F CA 0.480 58.577 58.000 0.163 0.000 1.333 73 F CB 0.354 39.454 39.000 0.167 0.000 1.152 73 F HN 0.615 nan 8.300 nan 0.000 0.602 74 S N 0.050 115.949 115.700 0.330 0.000 2.481 74 S HA -0.184 4.289 4.470 0.005 0.000 0.231 74 S C 1.190 175.884 174.600 0.156 0.000 0.996 74 S CA 0.855 59.172 58.200 0.195 0.000 0.942 74 S CB -0.672 62.614 63.200 0.142 0.000 0.768 74 S HN 0.755 nan 8.310 nan 0.000 0.520 75 N N 1.208 120.013 118.700 0.174 0.000 2.383 75 N HA 0.232 4.975 4.740 0.005 0.000 0.192 75 N C 1.240 176.823 175.510 0.120 0.000 1.141 75 N CA 0.635 53.756 53.050 0.117 0.000 0.851 75 N CB -0.470 38.069 38.487 0.086 0.000 0.976 75 N HN 0.570 nan 8.380 nan 0.000 0.465 76 G N -0.470 108.420 108.800 0.151 0.000 2.217 76 G HA2 -0.300 3.663 3.960 0.005 0.000 0.246 76 G HA3 -0.300 3.663 3.960 0.005 0.000 0.246 76 G C -0.287 174.705 174.900 0.153 0.000 0.990 76 G CA 0.145 45.322 45.100 0.128 0.000 0.627 76 G HN 0.511 nan 8.290 nan 0.000 0.522 77 E N 2.402 122.728 120.200 0.210 0.000 2.383 77 E HA 0.367 4.720 4.350 0.005 0.000 0.264 77 E C -2.171 174.632 176.600 0.339 0.000 1.050 77 E CA -1.387 55.154 56.400 0.236 0.000 0.896 77 E CB 0.899 30.722 29.700 0.204 0.000 0.982 77 E HN 0.244 nan 8.360 nan 0.000 0.424 78 P HA -0.016 nan 4.420 nan 0.000 0.276 78 P C -0.971 176.469 177.300 0.234 0.000 1.230 78 P CA -0.025 63.174 63.100 0.166 0.000 0.776 78 P CB 0.314 32.059 31.700 0.076 0.000 0.888 79 F N 4.465 124.311 119.950 -0.173 0.000 2.411 79 F HA 0.365 4.895 4.527 0.005 0.000 0.355 79 F C -0.193 175.510 175.800 -0.162 0.000 1.117 79 F CA 0.124 57.939 58.000 -0.308 0.000 1.139 79 F CB 0.427 39.022 39.000 -0.675 0.000 1.120 79 F HN 0.307 nan 8.300 nan 0.000 0.493 80 D N 3.676 123.607 120.400 -0.781 0.000 2.664 80 D HA 0.419 5.062 4.640 0.005 0.000 0.292 80 D C 0.197 176.094 176.300 -0.672 0.000 1.214 80 D CA -0.293 53.325 54.000 -0.637 0.000 0.932 80 D CB 0.868 41.513 40.800 -0.258 0.000 1.420 80 D HN 0.486 nan 8.370 nan 0.000 0.471 81 A N -0.469 122.120 122.820 -0.386 0.000 1.972 81 A HA -0.147 4.176 4.320 0.005 0.000 0.219 81 A C 1.856 179.350 177.584 -0.149 0.000 1.169 81 A CA 2.206 54.088 52.037 -0.258 0.000 0.635 81 A CB -0.901 18.030 19.000 -0.114 0.000 0.810 81 A HN 0.642 nan 8.150 nan 0.000 0.446 82 E N 0.466 120.594 120.200 -0.119 0.000 2.072 82 E HA -0.033 4.320 4.350 0.005 0.000 0.191 82 E C 1.970 178.563 176.600 -0.010 0.000 0.985 82 E CA 1.591 57.968 56.400 -0.039 0.000 0.801 82 E CB -0.484 29.197 29.700 -0.032 0.000 0.750 82 E HN 0.437 nan 8.360 nan 0.000 0.452 83 A N 0.965 123.750 122.820 -0.059 0.000 1.902 83 A HA -0.027 4.296 4.320 0.005 0.000 0.217 83 A C 2.482 180.172 177.584 0.177 0.000 1.181 83 A CA 2.112 54.190 52.037 0.070 0.000 0.623 83 A CB -1.138 17.993 19.000 0.219 0.000 0.818 83 A HN 0.408 nan 8.150 nan 0.000 0.443 84 A N -0.039 122.755 122.820 -0.042 0.000 1.883 84 A HA 0.100 4.422 4.320 0.005 0.000 0.217 84 A C 2.515 180.400 177.584 0.501 0.000 1.186 84 A CA 2.296 54.420 52.037 0.144 0.000 0.624 84 A CB -1.087 17.782 19.000 -0.219 0.000 0.822 84 A HN 1.128 nan 8.150 nan 0.000 0.444 85 A N -0.805 122.203 122.820 0.313 0.000 1.933 85 A HA -0.148 4.175 4.320 0.005 0.000 0.218 85 A C 1.962 179.763 177.584 0.361 0.000 1.175 85 A CA 1.714 53.954 52.037 0.340 0.000 0.628 85 A CB -0.387 18.706 19.000 0.155 0.000 0.814 85 A HN 0.464 nan 8.150 nan 0.000 0.444 86 E N 0.309 120.699 120.200 0.316 0.000 2.106 86 E HA -0.122 4.231 4.350 0.005 0.000 0.192 86 E C 1.735 178.659 176.600 0.540 0.000 0.984 86 E CA 0.725 57.343 56.400 0.364 0.000 0.806 86 E CB -0.404 29.420 29.700 0.207 0.000 0.750 86 E HN 0.640 nan 8.360 nan 0.000 0.458 87 N N -0.043 118.993 118.700 0.560 0.000 2.142 87 N HA -0.104 4.638 4.740 0.005 0.000 0.186 87 N C 1.894 177.439 175.510 0.059 0.000 1.023 87 N CA 0.782 54.087 53.050 0.424 0.000 0.852 87 N CB -0.260 38.530 38.487 0.505 0.000 0.998 87 N HN 0.111 nan 8.380 nan 0.000 0.424 88 F N 1.665 121.749 119.950 0.225 0.000 2.126 88 F HA -0.098 4.432 4.527 0.005 0.000 0.299 88 F C 2.728 178.572 175.800 0.075 0.000 1.096 88 F CA 1.000 59.080 58.000 0.134 0.000 1.255 88 F CB -0.326 38.763 39.000 0.148 0.000 0.997 88 F HN -0.023 nan 8.300 nan 0.000 0.479 89 R N 0.544 121.224 120.500 0.299 0.000 2.083 89 R HA -0.205 4.138 4.340 0.005 0.000 0.237 89 R C 2.375 178.733 176.300 0.096 0.000 1.137 89 R CA 1.455 57.670 56.100 0.193 0.000 0.951 89 R CB -0.579 29.847 30.300 0.210 0.000 0.851 89 R HN 0.281 nan 8.270 nan 0.000 0.434 90 A N 0.189 123.035 122.820 0.043 0.000 1.883 90 A HA -0.134 4.189 4.320 0.005 0.000 0.217 90 A C 2.291 179.765 177.584 -0.183 0.000 1.186 90 A CA 1.774 53.734 52.037 -0.129 0.000 0.624 90 A CB -0.659 18.108 19.000 -0.389 0.000 0.822 90 A HN 0.241 nan 8.150 nan 0.000 0.444 91 V N 0.028 119.737 119.914 -0.342 0.000 2.255 91 V HA -0.253 3.870 4.120 0.005 0.000 0.247 91 V C 2.420 178.492 176.094 -0.036 0.000 1.051 91 V CA 2.083 64.174 62.300 -0.349 0.000 1.018 91 V CB -0.738 30.712 31.823 -0.623 0.000 0.641 91 V HN 0.575 nan 8.190 nan 0.000 0.445 92 L N -0.197 121.046 121.223 0.033 0.000 2.552 92 L HA -0.024 4.319 4.340 0.005 0.000 0.227 92 L C 1.863 178.782 176.870 0.081 0.000 1.146 92 L CA 0.459 55.361 54.840 0.104 0.000 0.858 92 L CB -0.599 41.544 42.059 0.140 0.000 0.969 92 L HN 0.307 nan 8.230 nan 0.000 0.451 93 D N 0.201 120.635 120.400 0.056 0.000 2.309 93 D HA -0.148 4.495 4.640 0.005 0.000 0.212 93 D C 1.077 177.399 176.300 0.036 0.000 0.968 93 D CA 1.048 55.073 54.000 0.042 0.000 0.882 93 D CB -0.110 40.709 40.800 0.031 0.000 0.918 93 D HN 0.165 nan 8.370 nan 0.000 0.503 94 N N 0.096 118.829 118.700 0.055 0.000 2.541 94 N HA 0.072 4.815 4.740 0.005 0.000 0.297 94 N C 0.969 176.508 175.510 0.048 0.000 1.503 94 N CA -0.211 52.856 53.050 0.028 0.000 0.919 94 N CB 0.150 38.650 38.487 0.021 0.000 1.305 94 N HN -0.092 nan 8.380 nan 0.000 0.501 95 R N -0.011 120.541 120.500 0.086 0.000 2.091 95 R HA -0.190 4.153 4.340 0.005 0.000 0.238 95 R C 0.963 177.287 176.300 0.041 0.000 1.136 95 R CA 1.939 58.114 56.100 0.124 0.000 0.959 95 R CB 0.300 30.645 30.300 0.076 0.000 0.856 95 R HN 0.285 nan 8.270 nan 0.000 0.437 96 Q N -0.120 119.670 119.800 -0.017 0.000 2.170 96 Q HA -0.171 4.172 4.340 0.005 0.000 0.203 96 Q C 1.871 177.819 176.000 -0.087 0.000 0.976 96 Q CA 1.427 57.204 55.803 -0.044 0.000 0.858 96 Q CB -0.379 28.335 28.738 -0.041 0.000 0.907 96 Q HN 0.152 nan 8.270 nan 0.000 0.433 97 R N 0.321 120.712 120.500 -0.181 0.000 2.237 97 R HA -0.083 4.260 4.340 0.005 0.000 0.219 97 R C 0.789 176.929 176.300 -0.267 0.000 1.080 97 R CA 1.170 57.119 56.100 -0.252 0.000 0.995 97 R CB -0.174 29.920 30.300 -0.343 0.000 0.875 97 R HN 0.431 nan 8.270 nan 0.000 0.462 98 H N -0.899 118.205 119.070 0.057 0.000 2.517 98 H HA 0.333 4.892 4.556 0.005 0.000 0.282 98 H C 1.322 176.517 175.328 -0.223 0.000 1.023 98 H CA 0.514 56.540 56.048 -0.038 0.000 1.169 98 H CB 0.375 30.068 29.762 -0.114 0.000 1.454 98 H HN 0.288 nan 8.280 nan 0.000 0.556 99 A N 2.221 125.032 122.820 -0.016 0.000 1.986 99 A HA -0.180 4.143 4.320 0.005 0.000 0.220 99 A C 2.190 179.753 177.584 -0.035 0.000 1.171 99 A CA 1.327 53.337 52.037 -0.046 0.000 0.640 99 A CB -1.090 17.881 19.000 -0.048 0.000 0.811 99 A HN 0.730 nan 8.150 nan 0.000 0.451 100 W N -1.122 120.190 121.300 0.020 0.000 2.364 100 W HA 0.057 4.720 4.660 0.005 0.000 0.281 100 W C 0.228 176.866 176.519 0.199 0.000 1.219 100 W CA 0.507 57.923 57.345 0.119 0.000 1.220 100 W CB -0.825 28.798 29.460 0.271 0.000 1.127 100 W HN 0.281 nan 8.180 nan 0.000 0.556 101 L N 2.459 123.203 121.223 -0.798 0.000 2.280 101 L HA 0.227 4.570 4.340 0.005 0.000 0.287 101 L C 1.224 177.911 176.870 -0.305 0.000 1.023 101 L CA -0.250 54.102 54.840 -0.813 0.000 0.819 101 L CB 1.501 42.657 42.059 -1.505 0.000 1.212 101 L HN -0.135 nan 8.230 nan 0.000 0.420 102 E N 3.532 123.681 120.200 -0.085 0.000 2.274 102 E HA -0.167 4.185 4.350 0.005 0.000 0.194 102 E C 1.573 177.956 176.600 -0.362 0.000 0.996 102 E CA 1.106 57.426 56.400 -0.133 0.000 0.840 102 E CB -0.092 29.625 29.700 0.027 0.000 0.772 102 E HN 0.680 nan 8.360 nan 0.000 0.491 103 L N 0.374 121.414 121.223 -0.304 0.000 2.081 103 L HA -0.111 4.232 4.340 0.005 0.000 0.212 103 L C 2.105 178.903 176.870 -0.120 0.000 1.080 103 L CA 2.257 56.915 54.840 -0.304 0.000 0.754 103 L CB -0.988 41.075 42.059 0.008 0.000 0.893 103 L HN 0.188 nan 8.230 nan 0.000 0.433 104 A N -0.766 122.053 122.820 -0.002 0.000 2.015 104 A HA -0.229 4.094 4.320 0.005 0.000 0.219 104 A C 2.157 179.742 177.584 0.002 0.000 1.163 104 A CA 1.661 53.761 52.037 0.104 0.000 0.646 104 A CB -0.861 18.175 19.000 0.060 0.000 0.806 104 A HN 0.627 nan 8.150 nan 0.000 0.448 105 N N -0.928 117.721 118.700 -0.084 0.000 2.416 105 N HA -0.084 4.659 4.740 0.005 0.000 0.177 105 N C 1.759 177.196 175.510 -0.122 0.000 1.036 105 N CA 0.847 53.845 53.050 -0.086 0.000 0.901 105 N CB -0.068 38.366 38.487 -0.088 0.000 0.976 105 N HN 0.352 nan 8.380 nan 0.000 0.444 106 Q N 0.007 119.680 119.800 -0.211 0.000 2.187 106 Q HA 0.093 4.436 4.340 0.005 0.000 0.199 106 Q C 0.198 176.101 176.000 -0.160 0.000 0.957 106 Q CA 0.384 56.043 55.803 -0.239 0.000 0.857 106 Q CB 0.244 28.710 28.738 -0.454 0.000 0.929 106 Q HN 0.470 nan 8.270 nan 0.000 0.453 107 I N 1.223 121.719 120.570 -0.122 0.000 2.517 107 I HA -0.079 4.094 4.170 0.005 0.000 0.285 107 I C 1.287 177.371 176.117 -0.054 0.000 1.106 107 I CA -0.168 61.074 61.300 -0.096 0.000 1.402 107 I CB 0.990 38.952 38.000 -0.063 0.000 1.399 107 I HN -0.163 nan 8.210 nan 0.000 0.535 108 V N 4.736 124.615 119.914 -0.060 0.000 2.672 108 V HA 0.044 4.167 4.120 0.005 0.000 0.242 108 V C 0.230 176.312 176.094 -0.019 0.000 1.059 108 V CA 1.103 63.383 62.300 -0.033 0.000 1.081 108 V CB 0.035 31.837 31.823 -0.034 0.000 0.752 108 V HN 0.865 nan 8.190 nan 0.000 0.472 109 D N -1.798 118.583 120.400 -0.032 0.000 2.736 109 D HA 0.523 5.165 4.640 0.005 0.000 0.223 109 D C -1.561 174.709 176.300 -0.050 0.000 1.231 109 D CA -0.170 53.818 54.000 -0.020 0.000 0.818 109 D CB 2.506 43.300 40.800 -0.010 0.000 1.587 109 D HN -0.116 nan 8.370 nan 0.000 0.463 110 V N 2.990 122.881 119.914 -0.038 0.000 2.623 110 V HA 0.569 4.692 4.120 0.005 0.000 0.304 110 V C -0.772 175.319 176.094 -0.005 0.000 1.054 110 V CA -0.769 61.482 62.300 -0.081 0.000 0.882 110 V CB 1.814 33.536 31.823 -0.169 0.000 1.002 110 V HN 0.581 nan 8.190 nan 0.000 0.424 111 K N 3.366 123.766 120.400 0.001 0.000 2.513 111 K HA 0.805 5.128 4.320 0.005 0.000 0.251 111 K C -0.724 175.893 176.600 0.028 0.000 0.939 111 K CA -0.500 55.801 56.287 0.023 0.000 0.793 111 K CB 2.105 34.617 32.500 0.020 0.000 1.241 111 K HN 0.851 nan 8.250 nan 0.000 0.431 112 A N 5.386 128.223 122.820 0.028 0.000 2.347 112 A HA 0.301 4.624 4.320 0.005 0.000 0.287 112 A C 0.646 178.239 177.584 0.014 0.000 1.199 112 A CA -0.518 51.529 52.037 0.017 0.000 0.851 112 A CB -0.059 18.942 19.000 0.002 0.000 1.118 112 A HN 0.889 nan 8.150 nan 0.000 0.525 113 L N 2.204 123.438 121.223 0.019 0.000 2.307 113 L HA 0.090 4.433 4.340 0.005 0.000 0.211 113 L C 1.290 178.163 176.870 0.006 0.000 1.099 113 L CA 1.101 55.950 54.840 0.016 0.000 0.816 113 L CB -0.268 41.805 42.059 0.024 0.000 0.952 113 L HN 0.882 nan 8.230 nan 0.000 0.455 114 S N -2.613 113.087 115.700 -0.001 0.000 2.724 114 S HA 0.279 4.752 4.470 0.005 0.000 0.278 114 S C 0.260 174.844 174.600 -0.026 0.000 1.190 114 S CA -0.888 57.306 58.200 -0.010 0.000 0.860 114 S CB 1.189 64.386 63.200 -0.005 0.000 1.206 114 S HN -0.152 nan 8.310 nan 0.000 0.507 115 K N 0.708 121.087 120.400 -0.035 0.000 2.148 115 K HA -0.003 4.320 4.320 0.005 0.000 0.204 115 K C 1.676 178.226 176.600 -0.083 0.000 1.050 115 K CA 1.898 58.149 56.287 -0.060 0.000 0.942 115 K CB -0.551 31.918 32.500 -0.052 0.000 0.724 115 K HN 0.876 nan 8.250 nan 0.000 0.446 116 T N -2.447 112.076 114.554 -0.051 0.000 3.044 116 T HA 0.189 4.542 4.350 0.005 0.000 0.260 116 T C 0.288 174.991 174.700 0.004 0.000 1.019 116 T CA -0.379 61.696 62.100 -0.041 0.000 0.921 116 T CB 0.412 69.266 68.868 -0.022 0.000 1.053 116 T HN -0.018 nan 8.240 nan 0.000 0.533 117 E N 0.934 121.144 120.200 0.016 0.000 2.176 117 E HA 0.599 4.952 4.350 0.005 0.000 0.267 117 E C -1.796 174.848 176.600 0.074 0.000 0.893 117 E CA -0.890 55.548 56.400 0.064 0.000 0.761 117 E CB 2.211 31.944 29.700 0.055 0.000 1.133 117 E HN 0.136 nan 8.360 nan 0.000 0.409 118 L N 3.084 124.393 121.223 0.144 0.000 2.349 118 L HA 0.275 4.618 4.340 0.005 0.000 0.278 118 L C -1.130 175.871 176.870 0.218 0.000 0.996 118 L CA -0.262 54.661 54.840 0.138 0.000 0.825 118 L CB 1.723 43.856 42.059 0.123 0.000 1.243 118 L HN 0.494 nan 8.230 nan 0.000 0.412 119 Q N 5.390 125.270 119.800 0.133 0.000 2.325 119 Q HA 0.602 4.945 4.340 0.005 0.000 0.262 119 Q C -1.552 174.507 176.000 0.099 0.000 0.968 119 Q CA -0.506 55.386 55.803 0.149 0.000 0.877 119 Q CB 1.274 30.065 28.738 0.088 0.000 1.253 119 Q HN 0.741 nan 8.270 nan 0.000 0.448 120 I N 3.056 123.733 120.570 0.178 0.000 2.433 120 I HA 0.361 4.534 4.170 0.005 0.000 0.292 120 I C -0.492 175.656 176.117 0.052 0.000 1.001 120 I CA -0.736 60.593 61.300 0.048 0.000 1.119 120 I CB 2.254 40.284 38.000 0.051 0.000 1.289 120 I HN 0.521 nan 8.210 nan 0.000 0.438 121 T N 6.931 121.469 114.554 -0.026 0.000 2.797 121 T HA 0.642 4.995 4.350 0.005 0.000 0.279 121 T C -0.234 174.415 174.700 -0.085 0.000 0.991 121 T CA -0.494 61.592 62.100 -0.023 0.000 0.979 121 T CB 1.345 70.208 68.868 -0.008 0.000 0.943 121 T HN 0.272 nan 8.240 nan 0.000 0.444 122 L N 2.508 123.676 121.223 -0.090 0.000 2.330 122 L HA 0.516 4.859 4.340 0.005 0.000 0.271 122 L C 1.544 178.371 176.870 -0.072 0.000 1.013 122 L CA -1.043 53.719 54.840 -0.130 0.000 0.816 122 L CB 1.484 43.425 42.059 -0.197 0.000 1.287 122 L HN 0.572 nan 8.230 nan 0.000 0.435 123 K N 0.367 120.721 120.400 -0.077 0.000 2.103 123 K HA -0.087 4.236 4.320 0.005 0.000 0.207 123 K C 0.583 177.165 176.600 -0.031 0.000 1.048 123 K CA 1.447 57.704 56.287 -0.049 0.000 0.930 123 K CB 0.066 32.533 32.500 -0.055 0.000 0.716 123 K HN 0.773 nan 8.250 nan 0.000 0.444 124 S N -1.774 113.913 115.700 -0.022 0.000 2.688 124 S HA 0.575 5.048 4.470 0.005 0.000 0.275 124 S C -1.338 173.290 174.600 0.048 0.000 1.175 124 S CA -0.975 57.229 58.200 0.005 0.000 0.818 124 S CB 1.718 64.927 63.200 0.015 0.000 1.157 124 S HN 0.048 nan 8.310 nan 0.000 0.482 125 A N 1.378 124.227 122.820 0.048 0.000 2.539 125 A HA 0.503 4.826 4.320 0.005 0.000 0.306 125 A C -0.928 176.749 177.584 0.155 0.000 1.392 125 A CA -0.211 51.880 52.037 0.090 0.000 1.060 125 A CB -1.114 17.903 19.000 0.029 0.000 1.134 125 A HN 0.856 nan 8.150 nan 0.000 0.542 126 Y N 4.282 124.599 120.300 0.028 0.000 2.404 126 Y HA 0.339 4.892 4.550 0.005 0.000 0.344 126 Y C 0.847 176.798 175.900 0.085 0.000 0.970 126 Y CA -1.146 56.965 58.100 0.020 0.000 1.180 126 Y CB 0.377 38.805 38.460 -0.053 0.000 1.138 126 Y HN 0.743 nan 8.280 nan 0.000 0.510 127 Y N 6.044 126.135 120.300 -0.349 0.000 2.242 127 Y HA 0.146 4.699 4.550 0.005 0.000 0.291 127 Y C -1.304 174.415 175.900 -0.301 0.000 1.137 127 Y CA 0.434 58.401 58.100 -0.222 0.000 1.181 127 Y CB -1.604 36.771 38.460 -0.141 0.000 0.989 127 Y HN 0.404 nan 8.280 nan 0.000 0.527 128 P HA 0.040 nan 4.420 nan 0.000 0.257 128 P C 1.215 178.305 177.300 -0.350 0.000 1.325 128 P CA 0.121 62.670 63.100 -0.919 0.000 0.850 128 P CB -0.715 30.146 31.700 -1.399 0.000 1.324 129 F N 1.320 121.062 119.950 -0.347 0.000 2.048 129 F HA -0.321 4.209 4.527 0.005 0.000 0.296 129 F C 1.686 177.336 175.800 -0.250 0.000 1.109 129 F CA 1.707 59.606 58.000 -0.169 0.000 1.214 129 F CB -0.407 38.373 39.000 -0.367 0.000 0.963 129 F HN -0.188 nan 8.300 nan 0.000 0.491 130 L N -0.536 120.424 121.223 -0.438 0.000 2.156 130 L HA -0.180 4.163 4.340 0.005 0.000 0.208 130 L C 2.347 179.055 176.870 -0.270 0.000 1.095 130 L CA 0.899 55.432 54.840 -0.512 0.000 0.770 130 L CB -0.673 41.204 42.059 -0.304 0.000 0.914 130 L HN 0.186 nan 8.230 nan 0.000 0.439 131 Q N 0.031 119.741 119.800 -0.149 0.000 2.224 131 Q HA -0.156 4.187 4.340 0.005 0.000 0.203 131 Q C 2.009 177.950 176.000 -0.099 0.000 0.970 131 Q CA 1.164 56.924 55.803 -0.072 0.000 0.865 131 Q CB -0.026 28.673 28.738 -0.065 0.000 0.922 131 Q HN 0.457 nan 8.270 nan 0.000 0.445 132 E N -0.249 119.901 120.200 -0.084 0.000 2.158 132 E HA -0.056 4.297 4.350 0.005 0.000 0.191 132 E C 1.682 178.272 176.600 -0.015 0.000 0.982 132 E CA 0.419 56.826 56.400 0.013 0.000 0.823 132 E CB 0.018 29.808 29.700 0.151 0.000 0.766 132 E HN 0.328 nan 8.360 nan 0.000 0.468 133 L N 0.530 121.634 121.223 -0.198 0.000 2.265 133 L HA -0.109 4.234 4.340 0.005 0.000 0.215 133 L C 2.311 179.129 176.870 -0.087 0.000 1.117 133 L CA 0.675 55.390 54.840 -0.208 0.000 0.782 133 L CB -0.248 41.522 42.059 -0.482 0.000 0.914 133 L HN 0.111 nan 8.230 nan 0.000 0.441 134 A N -0.475 122.294 122.820 -0.085 0.000 2.208 134 A HA 0.170 4.493 4.320 0.005 0.000 0.209 134 A C 1.105 178.670 177.584 -0.031 0.000 1.161 134 A CA -0.029 51.986 52.037 -0.036 0.000 0.782 134 A CB -0.242 18.766 19.000 0.014 0.000 0.816 134 A HN 0.221 nan 8.150 nan 0.000 0.477 135 L N -0.771 120.435 121.223 -0.029 0.000 2.464 135 L HA 0.140 4.483 4.340 0.005 0.000 0.264 135 L C -1.314 175.575 176.870 0.032 0.000 1.199 135 L CA -1.689 53.138 54.840 -0.022 0.000 0.818 135 L CB 0.220 42.307 42.059 0.048 0.000 1.102 135 L HN 0.011 nan 8.230 nan 0.000 0.473 136 P HA -0.153 nan 4.420 nan 0.000 0.217 136 P C -0.727 176.577 177.300 0.006 0.000 1.151 136 P CA 1.462 64.594 63.100 0.053 0.000 0.849 136 P CB 0.147 31.895 31.700 0.079 0.000 0.787 137 R N -3.376 117.136 120.500 0.020 0.000 2.634 137 R HA 0.323 4.666 4.340 0.005 0.000 0.263 137 R C -2.948 173.334 176.300 -0.031 0.000 1.060 137 R CA -1.456 54.589 56.100 -0.092 0.000 0.898 137 R CB 0.234 30.425 30.300 -0.182 0.000 1.253 137 R HN -0.221 nan 8.270 nan 0.000 0.461 138 P HA 0.208 nan 4.420 nan 0.000 0.275 138 P C -0.386 176.513 177.300 -0.669 0.000 1.310 138 P CA 0.026 62.779 63.100 -0.578 0.000 0.904 138 P CB 0.302 31.433 31.700 -0.949 0.000 1.381 139 F N 0.930 120.650 119.950 -0.382 0.000 2.954 139 F HA 0.266 4.796 4.527 0.005 0.000 0.300 139 F C 1.554 176.868 175.800 -0.810 0.000 1.206 139 F CA -0.256 57.373 58.000 -0.619 0.000 1.345 139 F CB -0.285 38.458 39.000 -0.428 0.000 1.206 139 F HN -0.257 nan 8.300 nan 0.000 0.537 140 R N -0.080 120.040 120.500 -0.634 0.000 2.515 140 R HA 0.591 4.934 4.340 0.005 0.000 0.209 140 R C -0.991 174.551 176.300 -1.263 0.000 1.255 140 R CA -0.527 55.167 56.100 -0.678 0.000 1.006 140 R CB 0.225 30.389 30.300 -0.227 0.000 1.839 140 R HN 0.082 nan 8.270 nan 0.000 0.514 141 F N 0.108 120.180 119.950 0.204 0.000 2.787 141 F HA 0.415 4.945 4.527 0.005 0.000 0.340 141 F C -0.143 175.987 175.800 0.550 0.000 1.232 141 F CA -0.473 57.758 58.000 0.386 0.000 1.051 141 F CB 1.305 40.596 39.000 0.485 0.000 1.330 141 F HN 0.204 nan 8.300 nan 0.000 0.522 142 I N 2.676 123.509 120.570 0.438 0.000 2.566 142 I HA 0.764 4.937 4.170 0.005 0.000 0.303 142 I C 0.142 176.274 176.117 0.025 0.000 0.983 142 I CA -0.680 60.836 61.300 0.361 0.000 1.235 142 I CB 1.368 39.411 38.000 0.073 0.000 1.386 142 I HN 0.739 nan 8.210 nan 0.000 0.494 143 A N 7.625 130.057 122.820 -0.646 0.000 2.546 143 A HA 0.245 4.568 4.320 0.005 0.000 0.243 143 A C -1.947 175.338 177.584 -0.498 0.000 1.063 143 A CA -0.824 50.461 52.037 -1.254 0.000 0.757 143 A CB -0.370 18.023 19.000 -1.013 0.000 0.991 143 A HN 0.655 nan 8.150 nan 0.000 0.503 144 P HA -0.148 nan 4.420 nan 0.000 0.222 144 P C 1.578 178.505 177.300 -0.621 0.000 1.147 144 P CA 1.648 64.179 63.100 -0.947 0.000 0.790 144 P CB 0.049 31.298 31.700 -0.752 0.000 0.780 145 S N -1.115 114.380 115.700 -0.342 0.000 2.465 145 S HA -0.166 4.307 4.470 0.005 0.000 0.241 145 S C 1.574 176.111 174.600 -0.104 0.000 1.000 145 S CA 0.962 59.049 58.200 -0.187 0.000 0.964 145 S CB -0.865 62.255 63.200 -0.133 0.000 0.763 145 S HN 0.135 nan 8.310 nan 0.000 0.512 146 Q N 0.187 119.952 119.800 -0.058 0.000 2.247 146 Q HA 0.411 4.754 4.340 0.005 0.000 0.204 146 Q C -0.142 175.982 176.000 0.206 0.000 0.872 146 Q CA -0.282 55.552 55.803 0.053 0.000 0.951 146 Q CB -0.247 28.517 28.738 0.042 0.000 1.099 146 Q HN 0.643 nan 8.270 nan 0.000 0.501 147 F N 1.535 121.441 119.950 -0.073 0.000 2.545 147 F HA 0.044 4.574 4.527 0.005 0.000 0.348 147 F C 0.990 176.738 175.800 -0.086 0.000 1.163 147 F CA -0.094 57.869 58.000 -0.061 0.000 1.331 147 F CB 0.657 39.629 39.000 -0.046 0.000 1.138 147 F HN -0.312 nan 8.300 nan 0.000 0.602 148 K N 1.767 122.225 120.400 0.095 0.000 2.265 148 K HA 0.201 4.524 4.320 0.005 0.000 0.267 148 K C -0.497 176.108 176.600 0.008 0.000 0.994 148 K CA -0.579 55.720 56.287 0.019 0.000 0.860 148 K CB 0.986 33.486 32.500 -0.000 0.000 1.099 148 K HN 0.615 nan 8.250 nan 0.000 0.448 149 N N 3.257 121.930 118.700 -0.045 0.000 2.727 149 N HA -0.225 4.518 4.740 0.005 0.000 0.249 149 N C -0.778 174.784 175.510 0.088 0.000 1.048 149 N CA 0.476 53.521 53.050 -0.009 0.000 0.714 149 N CB -1.078 37.442 38.487 0.054 0.000 0.959 149 N HN 0.803 nan 8.380 nan 0.000 0.544 150 H N -3.599 115.585 119.070 0.190 0.000 2.992 150 H HA -0.153 4.405 4.556 0.005 0.000 0.266 150 H C -0.156 175.336 175.328 0.273 0.000 1.200 150 H CA 1.495 57.719 56.048 0.293 0.000 1.135 150 H CB -0.997 28.875 29.762 0.184 0.000 1.282 150 H HN 0.526 nan 8.280 nan 0.000 0.351 151 E N -0.348 119.938 120.200 0.142 0.000 2.392 151 E HA 0.392 4.745 4.350 0.005 0.000 0.269 151 E C 1.201 177.600 176.600 -0.335 0.000 0.924 151 E CA 0.178 56.517 56.400 -0.102 0.000 0.784 151 E CB 1.570 31.255 29.700 -0.024 0.000 1.292 151 E HN 0.222 nan 8.360 nan 0.000 0.447 152 T N -3.242 111.078 114.554 -0.391 0.000 2.975 152 T HA 0.041 4.394 4.350 0.005 0.000 0.257 152 T C 1.612 176.235 174.700 -0.129 0.000 1.003 152 T CA 0.089 62.014 62.100 -0.292 0.000 0.932 152 T CB -0.124 68.566 68.868 -0.298 0.000 1.087 152 T HN 0.496 nan 8.240 nan 0.000 0.512 153 M N 0.995 120.543 119.600 -0.086 0.000 2.460 153 M HA 0.172 4.655 4.480 0.005 0.000 0.263 153 M C 0.543 176.822 176.300 -0.035 0.000 1.071 153 M CA 1.317 56.595 55.300 -0.037 0.000 1.096 153 M CB -0.535 32.054 32.600 -0.018 0.000 1.408 153 M HN -0.031 nan 8.290 nan 0.000 0.463 154 N N 1.379 120.054 118.700 -0.042 0.000 2.234 154 N HA 0.377 5.120 4.740 0.005 0.000 0.227 154 N C 0.200 175.688 175.510 -0.037 0.000 1.151 154 N CA 0.828 53.860 53.050 -0.030 0.000 0.865 154 N CB 1.251 39.727 38.487 -0.018 0.000 1.066 154 N HN 0.611 nan 8.380 nan 0.000 0.515 155 G N 1.030 109.798 108.800 -0.054 0.000 2.459 155 G HA2 -0.010 3.953 3.960 0.005 0.000 0.685 155 G HA3 -0.010 3.953 3.960 0.005 0.000 0.685 155 G C -0.872 173.991 174.900 -0.063 0.000 1.303 155 G CA -0.725 44.341 45.100 -0.056 0.000 0.907 155 G HN 0.185 nan 8.290 nan 0.000 0.632 156 I N -2.467 118.069 120.570 -0.056 0.000 3.264 156 I HA 0.790 4.963 4.170 0.005 0.000 0.309 156 I C 0.877 176.987 176.117 -0.011 0.000 1.099 156 I CA -1.438 59.842 61.300 -0.033 0.000 0.989 156 I CB 1.762 39.732 38.000 -0.050 0.000 1.250 156 I HN 0.628 nan 8.210 nan 0.000 0.478 157 K N 1.334 121.740 120.400 0.010 0.000 2.165 157 K HA 0.497 4.819 4.320 0.005 0.000 0.213 157 K C 0.425 177.026 176.600 0.002 0.000 1.036 157 K CA 0.267 56.556 56.287 0.003 0.000 0.981 157 K CB -0.206 32.297 32.500 0.006 0.000 1.059 157 K HN 0.735 nan 8.250 nan 0.000 0.457 158 A N 2.334 125.160 122.820 0.009 0.000 2.312 158 A HA 0.334 4.657 4.320 0.005 0.000 0.328 158 A C -2.389 175.220 177.584 0.041 0.000 1.158 158 A CA -1.581 50.462 52.037 0.010 0.000 0.821 158 A CB 0.387 19.390 19.000 0.005 0.000 1.170 158 A HN 0.198 nan 8.150 nan 0.000 0.490 159 P HA 0.143 nan 4.420 nan 0.000 0.230 159 P C -0.769 176.603 177.300 0.120 0.000 1.791 159 P CA 0.132 63.315 63.100 0.138 0.000 1.020 159 P CB -0.319 31.428 31.700 0.080 0.000 1.977 160 I N 1.738 122.402 120.570 0.156 0.000 2.301 160 I HA 0.319 4.492 4.170 0.005 0.000 0.292 160 I C 1.259 177.557 176.117 0.301 0.000 1.046 160 I CA 0.004 61.386 61.300 0.137 0.000 1.282 160 I CB 0.649 38.689 38.000 0.067 0.000 1.409 160 I HN 0.151 nan 8.210 nan 0.000 0.484 161 G N 3.908 112.833 108.800 0.208 0.000 3.075 161 G HA2 0.478 4.441 3.960 0.005 0.000 0.253 161 G HA3 0.478 4.441 3.960 0.005 0.000 0.253 161 G C 0.583 175.757 174.900 0.457 0.000 1.353 161 G CA 0.067 45.410 45.100 0.406 0.000 1.051 161 G HN 0.495 nan 8.290 nan 0.000 0.553 162 T N -2.774 111.980 114.554 0.334 0.000 3.040 162 T HA 0.360 4.713 4.350 0.005 0.000 0.250 162 T C 1.211 176.113 174.700 0.337 0.000 1.058 162 T CA 0.628 62.851 62.100 0.206 0.000 0.988 162 T CB 0.211 69.046 68.868 -0.055 0.000 0.993 162 T HN 0.737 nan 8.240 nan 0.000 0.519 163 G N 2.435 111.366 108.800 0.218 0.000 2.621 163 G HA2 0.448 4.411 3.960 0.005 0.000 0.271 163 G HA3 0.448 4.411 3.960 0.005 0.000 0.271 163 G C -1.429 173.284 174.900 -0.311 0.000 1.236 163 G CA -1.307 43.845 45.100 0.087 0.000 0.958 163 G HN 0.102 nan 8.290 nan 0.000 0.512 164 P HA 0.062 nan 4.420 nan 0.000 0.249 164 P C -0.691 175.967 177.300 -1.071 0.000 1.229 164 P CA 0.458 62.755 63.100 -1.338 0.000 0.788 164 P CB 0.237 30.947 31.700 -1.650 0.000 1.072 165 W N 0.162 121.368 121.300 -0.157 0.000 2.761 165 W HA 0.564 5.227 4.660 0.005 0.000 0.340 165 W C -0.177 176.384 176.519 0.071 0.000 1.072 165 W CA -0.818 56.522 57.345 -0.007 0.000 1.215 165 W CB 1.393 30.852 29.460 -0.002 0.000 1.420 165 W HN -0.354 nan 8.180 nan 0.000 0.519 166 I N 3.412 124.212 120.570 0.383 0.000 2.436 166 I HA 0.222 4.395 4.170 0.005 0.000 0.289 166 I C -0.716 175.470 176.117 0.114 0.000 1.010 166 I CA -1.226 60.192 61.300 0.197 0.000 1.098 166 I CB 1.465 39.529 38.000 0.107 0.000 1.266 166 I HN 0.145 nan 8.210 nan 0.000 0.434 167 L N 6.443 127.596 121.223 -0.118 0.000 2.361 167 L HA 0.149 4.492 4.340 0.005 0.000 0.278 167 L C 0.876 177.579 176.870 -0.279 0.000 1.113 167 L CA 0.848 55.368 54.840 -0.533 0.000 0.849 167 L CB 0.819 42.528 42.059 -0.584 0.000 1.155 167 L HN 0.738 nan 8.230 nan 0.000 0.452 168 Q N 3.183 122.829 119.800 -0.255 0.000 2.390 168 Q HA 0.213 4.556 4.340 0.005 0.000 0.216 168 Q C -0.136 175.813 176.000 -0.086 0.000 0.916 168 Q CA 0.354 56.094 55.803 -0.104 0.000 0.911 168 Q CB 0.508 29.225 28.738 -0.035 0.000 1.035 168 Q HN 0.781 nan 8.270 nan 0.000 0.541 169 E N -0.192 119.949 120.200 -0.099 0.000 2.352 169 E HA 0.378 4.731 4.350 0.005 0.000 0.280 169 E C -1.769 174.808 176.600 -0.037 0.000 0.930 169 E CA -0.476 55.914 56.400 -0.017 0.000 0.765 169 E CB 2.198 31.961 29.700 0.104 0.000 1.219 169 E HN 0.044 nan 8.360 nan 0.000 0.434 170 S N 3.010 118.664 115.700 -0.077 0.000 2.571 170 S HA 0.466 4.939 4.470 0.005 0.000 0.284 170 S C -1.212 173.249 174.600 -0.231 0.000 1.128 170 S CA -0.850 57.266 58.200 -0.140 0.000 0.970 170 S CB 1.626 64.743 63.200 -0.139 0.000 1.039 170 S HN 0.301 nan 8.310 nan 0.000 0.485 171 K N 2.698 122.837 120.400 -0.436 0.000 2.535 171 K HA 0.320 4.643 4.320 0.005 0.000 0.253 171 K C -1.102 175.305 176.600 -0.323 0.000 0.953 171 K CA -0.855 55.147 56.287 -0.475 0.000 0.863 171 K CB 1.435 33.368 32.500 -0.946 0.000 1.111 171 K HN 0.612 nan 8.250 nan 0.000 0.431 172 L N 5.001 126.114 121.223 -0.183 0.000 2.601 172 L HA -0.055 4.288 4.340 0.005 0.000 0.277 172 L C 0.369 177.184 176.870 -0.093 0.000 1.219 172 L CA 1.269 56.042 54.840 -0.111 0.000 0.915 172 L CB -0.333 41.679 42.059 -0.078 0.000 1.160 172 L HN 0.767 nan 8.230 nan 0.000 0.494 173 N N 2.538 121.206 118.700 -0.052 0.000 2.800 173 N HA -0.230 4.513 4.740 0.005 0.000 0.250 173 N C 0.507 176.012 175.510 -0.007 0.000 1.078 173 N CA 1.493 54.534 53.050 -0.015 0.000 0.804 173 N CB -0.756 37.724 38.487 -0.012 0.000 1.135 173 N HN 0.851 nan 8.380 nan 0.000 0.565 174 Q N -1.465 118.300 119.800 -0.057 0.000 2.589 174 Q HA 0.177 4.520 4.340 0.005 0.000 0.216 174 Q C -0.298 175.768 176.000 0.111 0.000 0.774 174 Q CA 0.609 56.398 55.803 -0.023 0.000 0.909 174 Q CB 0.959 29.582 28.738 -0.191 0.000 1.283 174 Q HN 0.466 nan 8.270 nan 0.000 0.597 175 Y N -1.800 118.548 120.300 0.080 0.000 2.687 175 Y HA 0.506 5.059 4.550 0.005 0.000 0.338 175 Y C -2.218 173.743 175.900 0.101 0.000 1.189 175 Y CA -1.479 56.690 58.100 0.115 0.000 1.097 175 Y CB 0.790 39.306 38.460 0.092 0.000 1.342 175 Y HN -0.191 nan 8.280 nan 0.000 0.461 176 D N 1.369 122.010 120.400 0.401 0.000 2.780 176 D HA 0.587 5.230 4.640 0.005 0.000 0.242 176 D C -1.305 175.207 176.300 0.354 0.000 1.135 176 D CA -0.504 53.652 54.000 0.261 0.000 0.859 176 D CB 3.290 44.166 40.800 0.126 0.000 1.530 176 D HN 0.460 nan 8.370 nan 0.000 0.493 177 V N 2.433 122.431 119.914 0.141 0.000 2.495 177 V HA 0.463 4.586 4.120 0.005 0.000 0.298 177 V C -0.631 175.423 176.094 -0.067 0.000 1.031 177 V CA -0.641 61.733 62.300 0.123 0.000 0.871 177 V CB 1.071 32.938 31.823 0.073 0.000 0.988 177 V HN 0.362 nan 8.190 nan 0.000 0.432 178 F N 3.502 123.493 119.950 0.068 0.000 2.522 178 F HA 0.803 5.333 4.527 0.005 0.000 0.324 178 F C 0.182 176.048 175.800 0.110 0.000 1.077 178 F CA -0.797 57.247 58.000 0.073 0.000 0.944 178 F CB 2.170 41.181 39.000 0.020 0.000 1.175 178 F HN 0.402 nan 8.300 nan 0.000 0.468 179 V N -0.271 119.859 119.914 0.359 0.000 2.960 179 V HA 0.655 4.778 4.120 0.005 0.000 0.315 179 V C -0.442 175.886 176.094 0.390 0.000 1.087 179 V CA -1.424 61.072 62.300 0.326 0.000 0.982 179 V CB 1.727 33.646 31.823 0.159 0.000 1.039 179 V HN 0.849 nan 8.190 nan 0.000 0.437 180 R N 2.257 122.912 120.500 0.259 0.000 2.537 180 R HA 0.179 4.522 4.340 0.005 0.000 0.280 180 R C -0.039 176.206 176.300 -0.091 0.000 1.058 180 R CA -0.109 55.931 56.100 -0.100 0.000 1.057 180 R CB 0.378 30.566 30.300 -0.186 0.000 0.973 180 R HN 0.922 nan 8.270 nan 0.000 0.438 181 N N 3.137 121.723 118.700 -0.191 0.000 2.405 181 N HA -0.042 4.701 4.740 0.005 0.000 0.260 181 N C -0.030 175.451 175.510 -0.048 0.000 1.152 181 N CA 0.010 53.017 53.050 -0.071 0.000 0.948 181 N CB 1.040 39.483 38.487 -0.074 0.000 1.111 181 N HN 0.619 nan 8.380 nan 0.000 0.485 182 E N 2.240 122.435 120.200 -0.007 0.000 2.418 182 E HA -0.030 4.323 4.350 0.005 0.000 0.197 182 E C -0.129 176.483 176.600 0.019 0.000 1.026 182 E CA 0.564 56.962 56.400 -0.002 0.000 0.862 182 E CB 0.112 29.816 29.700 0.007 0.000 0.799 182 E HN 0.578 nan 8.360 nan 0.000 0.518 183 N N 0.339 119.065 118.700 0.045 0.000 2.275 183 N HA -0.036 4.707 4.740 0.005 0.000 0.236 183 N C -0.249 175.316 175.510 0.092 0.000 1.154 183 N CA -0.211 52.874 53.050 0.058 0.000 0.866 183 N CB 0.104 38.629 38.487 0.064 0.000 1.093 183 N HN 0.101 nan 8.380 nan 0.000 0.515 184 Y N 2.228 122.481 120.300 -0.079 0.000 2.712 184 Y HA -0.115 4.438 4.550 0.005 0.000 0.333 184 Y C 1.680 177.510 175.900 -0.115 0.000 1.225 184 Y CA -0.619 57.400 58.100 -0.135 0.000 1.499 184 Y CB 0.398 38.692 38.460 -0.277 0.000 1.288 184 Y HN 0.238 nan 8.280 nan 0.000 0.575 185 W N 4.885 125.748 121.300 -0.728 0.000 2.465 185 W HA 0.109 4.773 4.660 0.005 0.000 0.268 185 W C 0.292 176.378 176.519 -0.722 0.000 1.242 185 W CA 0.694 57.661 57.345 -0.630 0.000 1.248 185 W CB -1.017 28.122 29.460 -0.536 0.000 1.118 185 W HN 0.645 nan 8.180 nan 0.000 0.587 186 G N 0.944 108.540 108.800 -2.008 0.000 2.940 186 G HA2 0.147 4.110 3.960 0.005 0.000 0.164 186 G HA3 0.147 4.110 3.960 0.005 0.000 0.164 186 G C -0.582 173.992 174.900 -0.544 0.000 1.326 186 G CA -0.756 43.542 45.100 -1.336 0.000 1.020 186 G HN -0.097 nan 8.290 nan 0.000 0.586 187 E N 0.782 120.829 120.200 -0.254 0.000 2.366 187 E HA 0.080 4.433 4.350 0.005 0.000 0.266 187 E C -0.252 176.351 176.600 0.005 0.000 1.015 187 E CA 0.021 56.374 56.400 -0.077 0.000 0.906 187 E CB 1.219 30.898 29.700 -0.036 0.000 0.979 187 E HN 0.204 nan 8.360 nan 0.000 0.443 188 K N 4.924 125.307 120.400 -0.030 0.000 2.412 188 K HA 0.091 4.414 4.320 0.005 0.000 0.284 188 K C -2.374 174.164 176.600 -0.103 0.000 1.046 188 K CA -1.092 55.157 56.287 -0.063 0.000 0.999 188 K CB 0.211 32.679 32.500 -0.052 0.000 0.941 188 K HN 0.145 nan 8.250 nan 0.000 0.474 189 P HA -0.062 nan 4.420 nan 0.000 0.267 189 P C -0.370 176.907 177.300 -0.039 0.000 1.201 189 P CA 0.064 63.074 63.100 -0.149 0.000 0.775 189 P CB 0.926 32.400 31.700 -0.377 0.000 0.854 190 A N 3.454 126.296 122.820 0.037 0.000 1.968 190 A HA -0.016 4.307 4.320 0.005 0.000 0.217 190 A C 1.061 178.696 177.584 0.084 0.000 1.169 190 A CA 0.998 53.064 52.037 0.048 0.000 0.638 190 A CB -0.523 18.507 19.000 0.050 0.000 0.812 190 A HN 0.460 nan 8.150 nan 0.000 0.446 191 I N 0.418 121.090 120.570 0.170 0.000 2.441 191 I HA 0.125 4.298 4.170 0.005 0.000 0.287 191 I C 0.852 177.128 176.117 0.265 0.000 1.049 191 I CA 0.264 61.689 61.300 0.208 0.000 1.381 191 I CB 1.215 39.364 38.000 0.248 0.000 1.409 191 I HN 0.291 nan 8.210 nan 0.000 0.523 192 K N 3.901 124.404 120.400 0.170 0.000 2.242 192 K HA 0.090 4.413 4.320 0.005 0.000 0.200 192 K C 0.543 177.269 176.600 0.211 0.000 1.050 192 K CA 0.598 56.977 56.287 0.153 0.000 0.981 192 K CB 0.554 33.100 32.500 0.076 0.000 0.795 192 K HN 0.421 nan 8.250 nan 0.000 0.477 193 K N 1.000 121.492 120.400 0.152 0.000 2.525 193 K HA 0.377 4.700 4.320 0.005 0.000 0.254 193 K C -1.745 174.827 176.600 -0.048 0.000 0.934 193 K CA -0.469 55.875 56.287 0.094 0.000 0.802 193 K CB 1.522 34.050 32.500 0.047 0.000 1.295 193 K HN -0.111 nan 8.250 nan 0.000 0.433 194 I N 2.588 123.084 120.570 -0.125 0.000 2.466 194 I HA 0.241 4.414 4.170 0.005 0.000 0.289 194 I C -0.704 175.290 176.117 -0.206 0.000 1.026 194 I CA -0.720 60.358 61.300 -0.370 0.000 1.078 194 I CB 2.434 39.930 38.000 -0.840 0.000 1.249 194 I HN 0.512 nan 8.210 nan 0.000 0.429 195 T N 5.942 120.338 114.554 -0.264 0.000 2.771 195 T HA 0.523 4.876 4.350 0.005 0.000 0.281 195 T C -0.633 173.951 174.700 -0.194 0.000 0.982 195 T CA -0.274 61.771 62.100 -0.092 0.000 0.978 195 T CB 0.484 69.295 68.868 -0.096 0.000 0.930 195 T HN 0.094 nan 8.240 nan 0.000 0.447 196 F N 3.377 123.399 119.950 0.120 0.000 2.385 196 F HA 0.393 4.923 4.527 0.005 0.000 0.360 196 F C 0.786 176.713 175.800 0.211 0.000 1.122 196 F CA -1.166 56.932 58.000 0.164 0.000 1.090 196 F CB 0.738 39.883 39.000 0.241 0.000 1.150 196 F HN 0.346 nan 8.300 nan 0.000 0.472 197 N N 2.156 121.028 118.700 0.286 0.000 2.488 197 N HA 0.202 4.945 4.740 0.005 0.000 0.274 197 N C -0.594 175.086 175.510 0.283 0.000 1.111 197 N CA -0.340 52.870 53.050 0.266 0.000 0.974 197 N CB 1.663 40.249 38.487 0.166 0.000 1.089 197 N HN 0.217 nan 8.380 nan 0.000 0.465 198 V N 4.101 124.163 119.914 0.247 0.000 2.415 198 V HA 0.202 4.325 4.120 0.005 0.000 0.267 198 V C 0.500 176.675 176.094 0.135 0.000 1.042 198 V CA 0.051 62.471 62.300 0.200 0.000 1.000 198 V CB -0.555 31.357 31.823 0.149 0.000 1.015 198 V HN 0.479 nan 8.190 nan 0.000 0.478 199 I N 7.972 128.610 120.570 0.113 0.000 2.583 199 I HA 0.279 4.452 4.170 0.005 0.000 0.276 199 I C -1.741 174.385 176.117 0.015 0.000 1.089 199 I CA -1.357 59.982 61.300 0.066 0.000 1.103 199 I CB 2.416 40.463 38.000 0.077 0.000 1.209 199 I HN 0.402 nan 8.210 nan 0.000 0.484 200 P HA -0.069 nan 4.420 nan 0.000 0.225 200 P C 0.243 177.510 177.300 -0.054 0.000 1.156 200 P CA 0.933 64.007 63.100 -0.043 0.000 0.787 200 P CB 0.325 32.008 31.700 -0.029 0.000 0.802 201 D N 0.800 121.182 120.400 -0.030 0.000 2.277 201 D HA 0.077 4.720 4.640 0.005 0.000 0.249 201 D C -1.429 174.850 176.300 -0.035 0.000 1.134 201 D CA -2.268 51.713 54.000 -0.031 0.000 0.863 201 D CB 1.729 42.521 40.800 -0.013 0.000 1.143 201 D HN -0.024 nan 8.370 nan 0.000 0.458 202 P HA -0.126 nan 4.420 nan 0.000 0.220 202 P C 1.263 178.543 177.300 -0.034 0.000 1.148 202 P CA 1.185 64.251 63.100 -0.057 0.000 0.803 202 P CB -0.001 31.649 31.700 -0.083 0.000 0.782 203 T N -3.617 110.919 114.554 -0.031 0.000 2.857 203 T HA -0.063 4.290 4.350 0.005 0.000 0.266 203 T C 1.790 176.496 174.700 0.010 0.000 1.048 203 T CA 1.674 63.762 62.100 -0.020 0.000 1.139 203 T CB -1.697 67.156 68.868 -0.025 0.000 0.874 203 T HN 0.008 nan 8.240 nan 0.000 0.455 204 T N 1.625 116.187 114.554 0.012 0.000 2.867 204 T HA 0.037 4.389 4.350 0.005 0.000 0.268 204 T C 2.151 176.883 174.700 0.053 0.000 1.057 204 T CA 0.820 62.938 62.100 0.030 0.000 1.136 204 T CB -0.210 68.671 68.868 0.023 0.000 0.874 204 T HN 0.414 nan 8.240 nan 0.000 0.466 205 R N 1.086 121.615 120.500 0.049 0.000 2.091 205 R HA -0.009 4.334 4.340 0.005 0.000 0.238 205 R C 2.859 179.246 176.300 0.145 0.000 1.136 205 R CA 1.357 57.508 56.100 0.084 0.000 0.959 205 R CB -0.530 29.801 30.300 0.053 0.000 0.856 205 R HN 0.382 nan 8.270 nan 0.000 0.437 206 A N 0.666 123.566 122.820 0.134 0.000 1.902 206 A HA -0.124 4.199 4.320 0.005 0.000 0.217 206 A C 2.364 180.110 177.584 0.269 0.000 1.181 206 A CA 1.466 53.648 52.037 0.242 0.000 0.623 206 A CB -0.514 18.546 19.000 0.099 0.000 0.818 206 A HN 0.127 nan 8.150 nan 0.000 0.443 207 V N -0.224 119.776 119.914 0.144 0.000 2.358 207 V HA -0.212 3.911 4.120 0.005 0.000 0.246 207 V C 3.050 179.184 176.094 0.067 0.000 1.047 207 V CA 1.769 64.129 62.300 0.099 0.000 1.035 207 V CB -1.202 30.655 31.823 0.057 0.000 0.658 207 V HN 0.618 nan 8.190 nan 0.000 0.452 208 A N -0.310 122.556 122.820 0.078 0.000 1.908 208 A HA -0.275 4.048 4.320 0.005 0.000 0.218 208 A C 2.113 179.711 177.584 0.023 0.000 1.181 208 A CA 2.258 54.326 52.037 0.052 0.000 0.627 208 A CB -0.697 18.349 19.000 0.076 0.000 0.818 208 A HN 0.556 nan 8.150 nan 0.000 0.445 209 F N 0.468 120.410 119.950 -0.014 0.000 2.128 209 F HA -0.069 4.460 4.527 0.003 0.000 0.295 209 F C 2.162 177.857 175.800 -0.175 0.000 1.100 209 F CA 1.997 59.947 58.000 -0.084 0.000 1.260 209 F CB -0.377 38.564 39.000 -0.098 0.000 1.009 209 F HN 0.382 nan 8.300 nan 0.000 0.476 210 E N -0.499 119.509 120.200 -0.321 0.000 2.153 210 E HA -0.212 4.141 4.350 0.005 0.000 0.194 210 E C 1.970 178.391 176.600 -0.299 0.000 0.988 210 E CA 1.686 57.821 56.400 -0.442 0.000 0.811 210 E CB -0.191 29.459 29.700 -0.085 0.000 0.746 210 E HN 0.554 nan 8.360 nan 0.000 0.466 211 T N -3.570 110.867 114.554 -0.194 0.000 3.085 211 T HA 0.137 4.489 4.350 0.005 0.000 0.263 211 T C 1.523 176.121 174.700 -0.171 0.000 1.127 211 T CA 0.758 62.781 62.100 -0.129 0.000 1.103 211 T CB 0.290 69.118 68.868 -0.067 0.000 0.921 211 T HN 0.327 nan 8.240 nan 0.000 0.510 212 G N 1.065 109.693 108.800 -0.286 0.000 2.175 212 G HA2 -0.293 3.670 3.960 0.005 0.000 0.244 212 G HA3 -0.293 3.670 3.960 0.005 0.000 0.244 212 G C 0.519 175.328 174.900 -0.152 0.000 0.982 212 G CA 0.484 45.433 45.100 -0.252 0.000 0.641 212 G HN 0.545 nan 8.290 nan 0.000 0.527 213 D N 0.464 120.797 120.400 -0.112 0.000 2.123 213 D HA 0.009 4.651 4.640 0.005 0.000 0.196 213 D C 1.657 177.932 176.300 -0.041 0.000 0.992 213 D CA 1.610 55.575 54.000 -0.058 0.000 0.833 213 D CB -0.006 40.777 40.800 -0.027 0.000 0.954 213 D HN 0.926 nan 8.370 nan 0.000 0.455 214 I N -3.617 116.936 120.570 -0.029 0.000 3.023 214 I HA 0.406 4.579 4.170 0.005 0.000 0.312 214 I C -0.075 176.065 176.117 0.039 0.000 1.056 214 I CA -0.785 60.526 61.300 0.019 0.000 1.033 214 I CB 2.084 40.131 38.000 0.079 0.000 1.233 214 I HN -0.380 nan 8.210 nan 0.000 0.462 215 D N 1.422 121.872 120.400 0.083 0.000 2.423 215 D HA 0.281 4.924 4.640 0.005 0.000 0.212 215 D C -0.235 176.226 176.300 0.268 0.000 1.060 215 D CA 0.760 54.836 54.000 0.128 0.000 0.872 215 D CB 1.431 42.262 40.800 0.052 0.000 1.012 215 D HN 0.329 nan 8.370 nan 0.000 0.503 216 L N 0.762 122.119 121.223 0.223 0.000 2.513 216 L HA 0.414 4.756 4.340 0.005 0.000 0.261 216 L C -2.109 174.849 176.870 0.147 0.000 0.945 216 L CA -0.531 54.409 54.840 0.168 0.000 0.848 216 L CB 2.087 44.226 42.059 0.134 0.000 1.334 216 L HN -0.242 nan 8.230 nan 0.000 0.407 217 L N 4.894 126.167 121.223 0.084 0.000 2.362 217 L HA 0.555 4.898 4.340 0.005 0.000 0.275 217 L C -1.635 175.327 176.870 0.152 0.000 0.998 217 L CA -0.657 54.248 54.840 0.107 0.000 0.820 217 L CB 2.033 44.112 42.059 0.033 0.000 1.270 217 L HN 0.691 nan 8.230 nan 0.000 0.415 218 Y N 2.416 122.752 120.300 0.059 0.000 2.361 218 Y HA 0.729 5.282 4.550 0.006 0.000 0.328 218 Y C -0.096 175.854 175.900 0.083 0.000 1.044 218 Y CA -0.269 57.855 58.100 0.041 0.000 1.085 218 Y CB 1.973 40.416 38.460 -0.028 0.000 1.194 218 Y HN 0.636 nan 8.280 nan 0.000 0.438 219 G N 3.918 112.717 108.800 -0.002 0.000 2.341 219 G HA2 0.169 4.132 3.960 0.005 0.000 0.299 219 G HA3 0.169 4.132 3.960 0.005 0.000 0.299 219 G C -1.621 173.217 174.900 -0.103 0.000 1.274 219 G CA -0.813 44.327 45.100 0.067 0.000 0.853 219 G HN 0.781 nan 8.290 nan 0.000 0.493 220 N N -0.631 118.015 118.700 -0.089 0.000 2.531 220 N HA 0.222 4.965 4.740 0.005 0.000 0.301 220 N C 1.349 176.747 175.510 -0.187 0.000 1.310 220 N CA 0.378 53.348 53.050 -0.133 0.000 0.949 220 N CB 0.083 38.522 38.487 -0.080 0.000 1.111 220 N HN 0.606 nan 8.380 nan 0.000 0.565 221 E N -1.476 118.614 120.200 -0.183 0.000 2.401 221 E HA -0.080 4.273 4.350 0.005 0.000 0.199 221 E C 1.096 177.575 176.600 -0.202 0.000 1.023 221 E CA 1.312 57.586 56.400 -0.210 0.000 0.859 221 E CB -0.999 28.594 29.700 -0.178 0.000 0.780 221 E HN 0.756 nan 8.360 nan 0.000 0.523 222 G N 1.067 109.758 108.800 -0.182 0.000 3.042 222 G HA2 0.047 4.010 3.960 0.005 0.000 0.212 222 G HA3 0.047 4.010 3.960 0.005 0.000 0.212 222 G C 1.310 176.104 174.900 -0.176 0.000 1.166 222 G CA 0.200 45.194 45.100 -0.176 0.000 0.767 222 G HN 0.256 nan 8.290 nan 0.000 0.546 223 L N 0.332 121.445 121.223 -0.183 0.000 2.046 223 L HA 0.281 4.624 4.340 0.005 0.000 0.208 223 L C 0.850 177.650 176.870 -0.116 0.000 1.077 223 L CA 1.667 56.415 54.840 -0.153 0.000 0.747 223 L CB -0.103 41.865 42.059 -0.152 0.000 0.896 223 L HN 0.329 nan 8.230 nan 0.000 0.432 224 L N -6.101 115.046 121.223 -0.128 0.000 2.720 224 L HA 0.614 4.957 4.340 0.005 0.000 0.261 224 L C -2.810 173.983 176.870 -0.127 0.000 1.046 224 L CA -1.832 52.952 54.840 -0.095 0.000 0.886 224 L CB 0.908 42.947 42.059 -0.033 0.000 1.493 224 L HN -0.368 nan 8.230 nan 0.000 0.407 225 P HA 0.287 nan 4.420 nan 0.000 0.271 225 P C 0.420 177.621 177.300 -0.164 0.000 1.216 225 P CA -0.185 62.830 63.100 -0.143 0.000 0.776 225 P CB 0.813 32.425 31.700 -0.146 0.000 0.881 226 L N 1.552 122.692 121.223 -0.139 0.000 2.313 226 L HA -0.081 4.262 4.340 0.005 0.000 0.214 226 L C 1.812 178.523 176.870 -0.265 0.000 1.119 226 L CA 1.034 55.812 54.840 -0.104 0.000 0.809 226 L CB -0.622 41.416 42.059 -0.035 0.000 0.933 226 L HN 0.414 nan 8.230 nan 0.000 0.449 227 D N -1.219 118.898 120.400 -0.472 0.000 2.144 227 D HA -0.162 4.481 4.640 0.005 0.000 0.200 227 D C 1.837 177.745 176.300 -0.653 0.000 0.978 227 D CA 1.546 54.936 54.000 -1.016 0.000 0.833 227 D CB -0.695 39.697 40.800 -0.680 0.000 0.961 227 D HN 0.095 nan 8.370 nan 0.000 0.470 228 T N 0.066 114.335 114.554 -0.474 0.000 2.746 228 T HA -0.100 4.253 4.350 0.005 0.000 0.267 228 T C 1.486 175.717 174.700 -0.782 0.000 1.039 228 T CA 1.027 62.753 62.100 -0.624 0.000 1.142 228 T CB -0.662 67.836 68.868 -0.617 0.000 0.866 228 T HN 0.178 nan 8.240 nan 0.000 0.444 229 F N 2.382 121.961 119.950 -0.619 0.000 2.126 229 F HA -0.086 4.447 4.527 0.009 0.000 0.299 229 F C 2.438 178.098 175.800 -0.234 0.000 1.096 229 F CA 1.080 58.852 58.000 -0.381 0.000 1.255 229 F CB -0.667 38.194 39.000 -0.232 0.000 0.997 229 F HN 0.146 nan 8.300 nan 0.000 0.479 230 A N 0.492 123.163 122.820 -0.248 0.000 1.902 230 A HA -0.217 4.106 4.320 0.005 0.000 0.217 230 A C 2.377 179.839 177.584 -0.203 0.000 1.181 230 A CA 1.754 53.664 52.037 -0.211 0.000 0.623 230 A CB -0.900 18.006 19.000 -0.157 0.000 0.818 230 A HN 0.497 nan 8.150 nan 0.000 0.443 231 R N -1.564 118.789 120.500 -0.244 0.000 2.081 231 R HA -0.139 4.204 4.340 0.005 0.000 0.235 231 R C 1.758 178.116 176.300 0.097 0.000 1.131 231 R CA 1.805 57.853 56.100 -0.086 0.000 0.960 231 R CB -0.415 29.817 30.300 -0.114 0.000 0.856 231 R HN 0.402 nan 8.270 nan 0.000 0.436 232 F N 1.150 121.042 119.950 -0.098 0.000 2.161 232 F HA -0.173 4.354 4.527 0.001 0.000 0.300 232 F C 2.712 178.475 175.800 -0.062 0.000 1.089 232 F CA 1.511 59.516 58.000 0.009 0.000 1.282 232 F CB -1.179 37.706 39.000 -0.191 0.000 1.010 232 F HN 0.195 nan 8.300 nan 0.000 0.485 233 S N -0.552 115.083 115.700 -0.107 0.000 2.469 233 S HA -0.186 4.287 4.470 0.005 0.000 0.238 233 S C 1.463 176.033 174.600 -0.050 0.000 0.998 233 S CA 0.868 58.958 58.200 -0.183 0.000 0.957 233 S CB -0.617 62.382 63.200 -0.335 0.000 0.764 233 S HN 0.567 nan 8.310 nan 0.000 0.514 234 Q N 0.887 120.692 119.800 0.007 0.000 2.280 234 Q HA 0.294 4.637 4.340 0.005 0.000 0.201 234 Q C -0.277 175.740 176.000 0.027 0.000 0.890 234 Q CA -0.183 55.632 55.803 0.019 0.000 0.947 234 Q CB 0.157 28.910 28.738 0.025 0.000 1.081 234 Q HN 0.466 nan 8.270 nan 0.000 0.502 235 N N 0.626 119.353 118.700 0.045 0.000 2.491 235 N HA 0.157 4.900 4.740 0.005 0.000 0.274 235 N C -2.303 173.132 175.510 -0.125 0.000 1.023 235 N CA -2.189 50.835 53.050 -0.043 0.000 0.902 235 N CB 1.645 40.117 38.487 -0.026 0.000 1.267 235 N HN -0.210 nan 8.380 nan 0.000 0.503 236 P HA -0.012 nan 4.420 nan 0.000 0.230 236 P C 0.824 178.022 177.300 -0.171 0.000 1.158 236 P CA 0.465 63.509 63.100 -0.093 0.000 0.769 236 P CB 0.185 31.847 31.700 -0.064 0.000 0.807 237 A N -1.734 120.856 122.820 -0.384 0.000 2.070 237 A HA -0.097 4.226 4.320 0.005 0.000 0.220 237 A C 0.572 177.922 177.584 -0.389 0.000 1.159 237 A CA 1.129 52.864 52.037 -0.503 0.000 0.656 237 A CB -0.871 17.613 19.000 -0.860 0.000 0.800 237 A HN 0.140 nan 8.150 nan 0.000 0.453 238 Y N -2.651 117.667 120.300 0.031 0.000 2.659 238 Y HA 0.657 5.211 4.550 0.006 0.000 0.333 238 Y C 0.027 175.993 175.900 0.111 0.000 1.064 238 Y CA -1.990 56.164 58.100 0.090 0.000 1.141 238 Y CB 0.636 39.091 38.460 -0.009 0.000 1.316 238 Y HN 0.251 nan 8.280 nan 0.000 0.509 239 H N -0.271 118.901 119.070 0.169 0.000 2.679 239 H HA 0.674 5.233 4.556 0.004 0.000 0.360 239 H C -1.147 174.178 175.328 -0.006 0.000 1.105 239 H CA -0.591 55.491 56.048 0.057 0.000 1.196 239 H CB 1.540 31.333 29.762 0.052 0.000 1.636 239 H HN 0.729 nan 8.280 nan 0.000 0.531 240 T N 2.099 116.321 114.554 -0.554 0.000 2.916 240 T HA 0.653 5.006 4.350 0.005 0.000 0.292 240 T C -0.714 173.725 174.700 -0.436 0.000 1.055 240 T CA -1.050 60.805 62.100 -0.407 0.000 1.009 240 T CB 2.278 70.844 68.868 -0.503 0.000 1.118 240 T HN 0.660 nan 8.240 nan 0.000 0.497 241 Q N 0.151 119.929 119.800 -0.036 0.000 2.416 241 Q HA 0.715 5.058 4.340 0.005 0.000 0.281 241 Q C -1.961 174.188 176.000 0.248 0.000 1.067 241 Q CA -1.034 54.816 55.803 0.077 0.000 0.809 241 Q CB 3.008 31.808 28.738 0.104 0.000 1.418 241 Q HN 0.639 nan 8.270 nan 0.000 0.411 242 L N 1.274 122.612 121.223 0.192 0.000 2.439 242 L HA 0.475 4.817 4.340 0.005 0.000 0.270 242 L C -0.500 176.368 176.870 -0.002 0.000 0.972 242 L CA -0.126 54.754 54.840 0.066 0.000 0.836 242 L CB 2.103 44.210 42.059 0.080 0.000 1.255 242 L HN 0.836 nan 8.230 nan 0.000 0.404 243 S N 3.301 118.873 115.700 -0.213 0.000 2.634 243 S HA 0.430 4.903 4.470 0.005 0.000 0.261 243 S C 0.144 174.623 174.600 -0.201 0.000 1.271 243 S CA -0.627 57.334 58.200 -0.400 0.000 0.985 243 S CB 0.600 63.200 63.200 -0.999 0.000 0.968 243 S HN 0.684 nan 8.310 nan 0.000 0.568 244 Q N 0.901 120.602 119.800 -0.166 0.000 2.492 244 Q HA 0.316 4.659 4.340 0.005 0.000 0.238 244 Q C -2.276 173.653 176.000 -0.117 0.000 1.045 244 Q CA -1.462 54.282 55.803 -0.099 0.000 0.934 244 Q CB -0.416 28.285 28.738 -0.062 0.000 1.276 244 Q HN 0.494 nan 8.270 nan 0.000 0.521 245 P HA 0.010 nan 4.420 nan 0.000 0.269 245 P C 0.300 177.562 177.300 -0.063 0.000 1.209 245 P CA 0.450 63.520 63.100 -0.051 0.000 0.776 245 P CB 0.302 32.011 31.700 0.014 0.000 0.876 246 I N -0.583 119.959 120.570 -0.047 0.000 4.032 246 I HA 0.361 4.534 4.170 0.005 0.000 0.313 246 I C 0.461 176.588 176.117 0.016 0.000 1.272 246 I CA 0.164 61.450 61.300 -0.024 0.000 1.307 246 I CB 0.164 38.145 38.000 -0.032 0.000 1.155 246 I HN 0.314 nan 8.210 nan 0.000 0.431 247 E N 0.837 121.055 120.200 0.029 0.000 2.417 247 E HA 0.337 4.690 4.350 0.005 0.000 0.280 247 E C -1.393 175.251 176.600 0.072 0.000 1.112 247 E CA -0.811 55.613 56.400 0.039 0.000 0.863 247 E CB 1.166 30.885 29.700 0.031 0.000 1.346 247 E HN -0.064 nan 8.360 nan 0.000 0.443 248 T N 0.809 115.365 114.554 0.003 0.000 2.867 248 T HA 0.496 4.849 4.350 0.005 0.000 0.282 248 T C -0.402 174.217 174.700 -0.135 0.000 1.000 248 T CA -0.549 61.548 62.100 -0.005 0.000 1.042 248 T CB 1.446 70.247 68.868 -0.111 0.000 0.973 248 T HN 0.316 nan 8.240 nan 0.000 0.465 249 V N 4.644 124.483 119.914 -0.126 0.000 2.547 249 V HA 0.704 4.827 4.120 0.005 0.000 0.299 249 V C 0.096 176.141 176.094 -0.081 0.000 1.040 249 V CA -0.616 61.631 62.300 -0.089 0.000 0.913 249 V CB 1.344 33.129 31.823 -0.063 0.000 0.992 249 V HN 0.934 nan 8.190 nan 0.000 0.449 250 M N 3.860 123.460 119.600 -0.001 0.000 3.372 250 M HA 0.704 5.187 4.480 0.005 0.000 0.292 250 M C -1.777 174.575 176.300 0.087 0.000 1.391 250 M CA -0.929 54.379 55.300 0.013 0.000 0.786 250 M CB 2.034 34.621 32.600 -0.022 0.000 1.798 250 M HN 0.207 nan 8.290 nan 0.000 0.442 251 L N 0.978 122.225 121.223 0.040 0.000 2.330 251 L HA 0.889 5.232 4.340 0.005 0.000 0.271 251 L C -0.478 176.468 176.870 0.127 0.000 1.013 251 L CA -1.097 53.735 54.840 -0.015 0.000 0.816 251 L CB 1.937 43.910 42.059 -0.143 0.000 1.287 251 L HN 0.892 nan 8.230 nan 0.000 0.435 252 A N 3.123 126.002 122.820 0.097 0.000 2.292 252 A HA 0.746 5.069 4.320 0.005 0.000 0.319 252 A C -0.713 176.887 177.584 0.027 0.000 1.206 252 A CA -0.465 51.630 52.037 0.097 0.000 0.835 252 A CB 0.563 19.648 19.000 0.142 0.000 1.164 252 A HN 0.619 nan 8.150 nan 0.000 0.505 253 L N 2.354 123.550 121.223 -0.045 0.000 2.309 253 L HA 0.356 4.699 4.340 0.005 0.000 0.282 253 L C 0.196 177.071 176.870 0.008 0.000 1.036 253 L CA -0.922 53.910 54.840 -0.013 0.000 0.806 253 L CB 1.322 43.328 42.059 -0.089 0.000 1.220 253 L HN 0.703 nan 8.230 nan 0.000 0.429 254 N N 1.300 120.008 118.700 0.013 0.000 2.415 254 N HA 0.036 4.779 4.740 0.005 0.000 0.246 254 N C 0.914 176.336 175.510 -0.147 0.000 1.078 254 N CA -0.151 52.816 53.050 -0.138 0.000 0.942 254 N CB 1.241 39.476 38.487 -0.419 0.000 1.140 254 N HN 0.705 nan 8.380 nan 0.000 0.501 255 T N 0.122 114.592 114.554 -0.141 0.000 3.160 255 T HA 0.098 4.451 4.350 0.005 0.000 0.257 255 T C 1.086 175.714 174.700 -0.119 0.000 1.147 255 T CA 0.494 62.522 62.100 -0.119 0.000 1.064 255 T CB 0.090 68.888 68.868 -0.117 0.000 0.949 255 T HN 0.374 nan 8.240 nan 0.000 0.526 256 A N 0.282 123.009 122.820 -0.155 0.000 2.465 256 A HA 0.479 4.802 4.320 0.005 0.000 0.255 256 A C 0.577 178.078 177.584 -0.138 0.000 1.274 256 A CA -0.529 51.423 52.037 -0.141 0.000 0.920 256 A CB 0.072 18.977 19.000 -0.160 0.000 1.033 256 A HN 0.439 nan 8.150 nan 0.000 0.516 257 K N 0.661 120.977 120.400 -0.140 0.000 2.471 257 K HA 0.628 4.951 4.320 0.005 0.000 0.252 257 K C -0.354 176.203 176.600 -0.071 0.000 0.938 257 K CA -0.593 55.622 56.287 -0.120 0.000 0.796 257 K CB 1.636 34.028 32.500 -0.180 0.000 1.161 257 K HN 0.178 nan 8.250 nan 0.000 0.425 258 A N 4.670 127.471 122.820 -0.032 0.000 2.540 258 A HA 0.186 4.509 4.320 0.005 0.000 0.239 258 A C -1.717 175.864 177.584 -0.006 0.000 1.061 258 A CA -0.692 51.353 52.037 0.013 0.000 0.758 258 A CB -0.089 18.943 19.000 0.053 0.000 0.991 258 A HN 0.719 nan 8.150 nan 0.000 0.502 259 P HA 0.032 nan 4.420 nan 0.000 0.267 259 P C 0.932 178.189 177.300 -0.072 0.000 1.289 259 P CA 0.757 63.852 63.100 -0.008 0.000 0.866 259 P CB 0.026 31.611 31.700 -0.192 0.000 1.309 260 T N -1.854 112.647 114.554 -0.088 0.000 3.098 260 T HA -0.108 4.245 4.350 0.005 0.000 0.266 260 T C 1.555 176.214 174.700 -0.069 0.000 1.145 260 T CA 0.672 62.717 62.100 -0.092 0.000 1.092 260 T CB -1.067 67.748 68.868 -0.089 0.000 0.908 260 T HN 0.151 nan 8.240 nan 0.000 0.526 261 N N 1.767 120.440 118.700 -0.046 0.000 2.453 261 N HA -0.113 4.630 4.740 0.005 0.000 0.183 261 N C 0.137 175.643 175.510 -0.007 0.000 1.041 261 N CA 0.429 53.458 53.050 -0.035 0.000 0.900 261 N CB -0.285 38.187 38.487 -0.025 0.000 0.961 261 N HN 0.569 nan 8.380 nan 0.000 0.443 262 E N 0.649 120.862 120.200 0.022 0.000 2.194 262 E HA 0.053 4.406 4.350 0.005 0.000 0.284 262 E C 0.755 177.365 176.600 0.016 0.000 1.035 262 E CA -0.534 55.899 56.400 0.055 0.000 0.836 262 E CB 1.663 31.460 29.700 0.163 0.000 1.070 262 E HN 0.022 nan 8.360 nan 0.000 0.401 263 L N 4.454 125.684 121.223 0.012 0.000 2.051 263 L HA -0.286 4.057 4.340 0.005 0.000 0.214 263 L C 2.031 178.905 176.870 0.007 0.000 1.076 263 L CA 2.546 57.385 54.840 -0.003 0.000 0.758 263 L CB -0.580 41.482 42.059 0.005 0.000 0.890 263 L HN 0.708 nan 8.230 nan 0.000 0.433 264 A N -1.676 121.169 122.820 0.041 0.000 1.969 264 A HA -0.105 4.218 4.320 0.005 0.000 0.218 264 A C 2.273 179.865 177.584 0.014 0.000 1.169 264 A CA 1.667 53.736 52.037 0.052 0.000 0.635 264 A CB -0.931 18.130 19.000 0.102 0.000 0.810 264 A HN 0.317 nan 8.150 nan 0.000 0.445 265 V N 0.132 120.029 119.914 -0.027 0.000 2.295 265 V HA -0.272 3.851 4.120 0.005 0.000 0.246 265 V C 2.653 178.684 176.094 -0.105 0.000 1.049 265 V CA 2.258 64.472 62.300 -0.143 0.000 1.024 265 V CB -0.763 30.914 31.823 -0.243 0.000 0.648 265 V HN 0.542 nan 8.190 nan 0.000 0.447 266 R N -0.233 120.219 120.500 -0.081 0.000 2.081 266 R HA -0.173 4.170 4.340 0.005 0.000 0.235 266 R C 2.280 178.536 176.300 -0.073 0.000 1.131 266 R CA 1.660 57.709 56.100 -0.085 0.000 0.960 266 R CB -0.334 29.913 30.300 -0.088 0.000 0.856 266 R HN 0.631 nan 8.270 nan 0.000 0.436 267 E N 0.580 120.756 120.200 -0.041 0.000 2.077 267 E HA -0.180 4.173 4.350 0.005 0.000 0.193 267 E C 2.079 178.720 176.600 0.068 0.000 0.989 267 E CA 1.222 57.615 56.400 -0.011 0.000 0.800 267 E CB -0.114 29.619 29.700 0.055 0.000 0.746 267 E HN 0.357 nan 8.360 nan 0.000 0.452 268 A N 1.302 124.166 122.820 0.073 0.000 1.898 268 A HA -0.146 4.177 4.320 0.005 0.000 0.216 268 A C 2.217 179.839 177.584 0.063 0.000 1.181 268 A CA 0.974 53.073 52.037 0.103 0.000 0.620 268 A CB -0.648 18.363 19.000 0.017 0.000 0.819 268 A HN 0.123 nan 8.150 nan 0.000 0.442 269 L N -0.173 121.040 121.223 -0.017 0.000 2.079 269 L HA -0.207 4.135 4.340 0.005 0.000 0.210 269 L C 2.069 178.922 176.870 -0.028 0.000 1.081 269 L CA 1.270 56.089 54.840 -0.035 0.000 0.752 269 L CB -0.700 41.314 42.059 -0.074 0.000 0.896 269 L HN 0.437 nan 8.230 nan 0.000 0.433 270 N N -0.905 117.751 118.700 -0.073 0.000 2.573 270 N HA -0.143 4.600 4.740 0.005 0.000 0.187 270 N C 1.226 176.618 175.510 -0.197 0.000 1.107 270 N CA 1.029 53.985 53.050 -0.157 0.000 0.918 270 N CB 0.168 38.499 38.487 -0.261 0.000 0.966 270 N HN 0.396 nan 8.380 nan 0.000 0.448 271 Y N -0.236 120.062 120.300 -0.004 0.000 2.449 271 Y HA 0.300 4.852 4.550 0.004 0.000 0.254 271 Y C 2.010 177.944 175.900 0.057 0.000 1.140 271 Y CA -0.235 57.873 58.100 0.013 0.000 1.272 271 Y CB 0.175 38.620 38.460 -0.026 0.000 1.114 271 Y HN -0.030 nan 8.280 nan 0.000 0.525 272 A N -0.300 122.633 122.820 0.187 0.000 1.968 272 A HA 0.065 4.387 4.320 0.005 0.000 0.217 272 A C 0.855 178.598 177.584 0.265 0.000 1.169 272 A CA 0.649 52.794 52.037 0.181 0.000 0.638 272 A CB -0.560 18.491 19.000 0.085 0.000 0.812 272 A HN 0.016 nan 8.150 nan 0.000 0.446 273 V N 1.851 121.867 119.914 0.170 0.000 2.465 273 V HA 0.141 4.264 4.120 0.005 0.000 0.279 273 V C 0.020 176.080 176.094 -0.056 0.000 1.045 273 V CA -0.709 61.620 62.300 0.047 0.000 0.938 273 V CB 1.126 32.938 31.823 -0.018 0.000 0.986 273 V HN 0.489 nan 8.190 nan 0.000 0.467 274 N N 4.487 122.926 118.700 -0.434 0.000 2.508 274 N HA 0.146 4.889 4.740 0.005 0.000 0.253 274 N C 0.937 176.238 175.510 -0.349 0.000 1.145 274 N CA 0.085 52.636 53.050 -0.831 0.000 0.973 274 N CB 0.534 38.306 38.487 -1.193 0.000 1.305 274 N HN 0.586 nan 8.380 nan 0.000 0.506 275 K N 1.720 122.001 120.400 -0.198 0.000 2.103 275 K HA -0.038 4.285 4.320 0.005 0.000 0.204 275 K C 1.580 178.102 176.600 -0.130 0.000 1.052 275 K CA 0.590 56.796 56.287 -0.135 0.000 0.945 275 K CB 0.250 32.690 32.500 -0.099 0.000 0.722 275 K HN 0.295 nan 8.250 nan 0.000 0.443 276 K N 0.927 121.252 120.400 -0.124 0.000 2.009 276 K HA -0.134 4.189 4.320 0.005 0.000 0.210 276 K C 2.328 178.858 176.600 -0.116 0.000 1.049 276 K CA 1.412 57.641 56.287 -0.098 0.000 0.929 276 K CB -0.364 32.093 32.500 -0.072 0.000 0.714 276 K HN 0.016 nan 8.250 nan 0.000 0.440 277 S N 1.134 116.740 115.700 -0.158 0.000 2.383 277 S HA -0.103 4.370 4.470 0.005 0.000 0.227 277 S C 2.054 176.574 174.600 -0.134 0.000 1.026 277 S CA 1.037 59.147 58.200 -0.150 0.000 0.981 277 S CB -0.179 62.910 63.200 -0.185 0.000 0.818 277 S HN 0.382 nan 8.310 nan 0.000 0.472 278 L N 0.597 121.736 121.223 -0.139 0.000 2.083 278 L HA 0.025 4.368 4.340 0.005 0.000 0.209 278 L C 2.084 178.897 176.870 -0.095 0.000 1.083 278 L CA 1.485 56.258 54.840 -0.112 0.000 0.752 278 L CB -0.271 41.725 42.059 -0.106 0.000 0.899 278 L HN 0.377 nan 8.230 nan 0.000 0.433 279 I N -0.316 120.196 120.570 -0.097 0.000 2.439 279 I HA -0.246 3.927 4.170 0.005 0.000 0.251 279 I C 1.940 178.010 176.117 -0.079 0.000 1.139 279 I CA 1.047 62.297 61.300 -0.083 0.000 1.438 279 I CB -0.365 37.586 38.000 -0.081 0.000 1.085 279 I HN 0.311 nan 8.210 nan 0.000 0.427 280 D N 0.611 120.952 120.400 -0.097 0.000 2.178 280 D HA -0.132 4.511 4.640 0.005 0.000 0.202 280 D C 1.733 177.952 176.300 -0.134 0.000 0.974 280 D CA 1.025 54.949 54.000 -0.126 0.000 0.841 280 D CB -0.008 40.709 40.800 -0.138 0.000 0.953 280 D HN 0.346 nan 8.370 nan 0.000 0.478 281 N N 0.011 118.653 118.700 -0.097 0.000 2.349 281 N HA 0.025 4.768 4.740 0.005 0.000 0.180 281 N C 1.575 177.060 175.510 -0.042 0.000 1.024 281 N CA 0.634 53.639 53.050 -0.074 0.000 0.869 281 N CB 0.170 38.612 38.487 -0.076 0.000 1.022 281 N HN 0.015 nan 8.380 nan 0.000 0.433 282 A N 0.146 122.935 122.820 -0.052 0.000 2.030 282 A HA 0.227 4.549 4.320 0.005 0.000 0.215 282 A C 1.419 178.982 177.584 -0.034 0.000 1.164 282 A CA 0.566 52.572 52.037 -0.051 0.000 0.697 282 A CB 0.033 18.985 19.000 -0.080 0.000 0.827 282 A HN 0.203 nan 8.150 nan 0.000 0.457 283 L N -3.469 117.743 121.223 -0.019 0.000 3.229 283 L HA 0.312 4.655 4.340 0.005 0.000 0.286 283 L C 0.398 177.318 176.870 0.082 0.000 1.239 283 L CA -0.435 54.401 54.840 -0.007 0.000 1.035 283 L CB -0.145 41.883 42.059 -0.052 0.000 1.408 283 L HN 0.333 nan 8.230 nan 0.000 0.593 284 Y N 2.253 122.519 120.300 -0.057 0.000 3.515 284 Y HA -0.361 4.189 4.550 -0.000 0.000 0.214 284 Y C 1.453 177.339 175.900 -0.024 0.000 1.166 284 Y CA 0.916 58.995 58.100 -0.035 0.000 1.435 284 Y CB -0.939 37.508 38.460 -0.021 0.000 1.414 284 Y HN 0.512 nan 8.280 nan 0.000 0.608 285 G N -0.982 107.807 108.800 -0.018 0.000 2.159 285 G HA2 -0.366 3.597 3.960 0.005 0.000 0.256 285 G HA3 -0.366 3.597 3.960 0.005 0.000 0.256 285 G C 0.683 175.596 174.900 0.022 0.000 0.977 285 G CA 0.851 45.937 45.100 -0.023 0.000 0.652 285 G HN 1.227 nan 8.290 nan 0.000 0.531 286 T N -2.929 111.649 114.554 0.041 0.000 3.086 286 T HA 0.521 4.874 4.350 0.005 0.000 0.250 286 T C 0.753 175.443 174.700 -0.017 0.000 1.074 286 T CA 0.794 62.916 62.100 0.036 0.000 0.988 286 T CB 0.629 69.512 68.868 0.026 0.000 0.988 286 T HN 0.366 nan 8.240 nan 0.000 0.530 287 Q N 0.660 120.441 119.800 -0.031 0.000 2.633 287 Q HA 0.536 4.879 4.340 0.005 0.000 0.292 287 Q C -0.821 175.162 176.000 -0.029 0.000 1.089 287 Q CA -0.714 55.062 55.803 -0.043 0.000 0.811 287 Q CB 1.493 30.188 28.738 -0.072 0.000 1.472 287 Q HN 0.435 nan 8.270 nan 0.000 0.464 288 Q N 0.099 119.890 119.800 -0.016 0.000 2.306 288 Q HA 0.515 4.858 4.340 0.005 0.000 0.265 288 Q C -0.609 175.341 176.000 -0.084 0.000 1.022 288 Q CA -0.808 54.994 55.803 -0.002 0.000 0.853 288 Q CB 2.296 31.092 28.738 0.098 0.000 1.327 288 Q HN 0.264 nan 8.270 nan 0.000 0.449 289 V N 1.644 121.509 119.914 -0.082 0.000 2.655 289 V HA 0.183 4.306 4.120 0.005 0.000 0.300 289 V C 0.044 175.957 176.094 -0.302 0.000 1.044 289 V CA 0.031 62.235 62.300 -0.159 0.000 1.095 289 V CB 0.751 32.524 31.823 -0.083 0.000 0.952 289 V HN 0.821 nan 8.190 nan 0.000 0.485 290 A N 3.539 126.041 122.820 -0.529 0.000 2.305 290 A HA 0.567 4.890 4.320 0.005 0.000 0.322 290 A C 0.416 177.835 177.584 -0.274 0.000 1.187 290 A CA -0.560 50.976 52.037 -0.835 0.000 0.825 290 A CB 0.516 18.838 19.000 -1.130 0.000 1.164 290 A HN 0.861 nan 8.150 nan 0.000 0.498 291 D N 0.488 120.856 120.400 -0.053 0.000 2.454 291 D HA 0.095 4.738 4.640 0.005 0.000 0.214 291 D C 0.272 176.644 176.300 0.120 0.000 1.088 291 D CA 1.371 55.394 54.000 0.039 0.000 0.855 291 D CB 0.728 41.576 40.800 0.080 0.000 1.025 291 D HN 0.692 nan 8.370 nan 0.000 0.502 292 T N -1.572 113.069 114.554 0.144 0.000 2.883 292 T HA 0.278 4.631 4.350 0.005 0.000 0.301 292 T C 0.859 175.605 174.700 0.075 0.000 1.158 292 T CA -0.759 61.430 62.100 0.148 0.000 1.007 292 T CB 2.291 71.197 68.868 0.063 0.000 1.186 292 T HN -0.187 nan 8.240 nan 0.000 0.499 293 L N 0.482 121.679 121.223 -0.044 0.000 1.997 293 L HA 0.211 4.554 4.340 0.005 0.000 0.216 293 L C -0.030 176.471 176.870 -0.615 0.000 1.074 293 L CA 1.750 56.339 54.840 -0.418 0.000 0.763 293 L CB -0.731 40.995 42.059 -0.554 0.000 0.890 293 L HN 0.706 nan 8.230 nan 0.000 0.434 294 F N -0.306 119.619 119.950 -0.042 0.000 2.469 294 F HA 0.612 5.141 4.527 0.005 0.000 0.332 294 F C 0.815 176.538 175.800 -0.127 0.000 1.103 294 F CA -0.793 57.149 58.000 -0.097 0.000 0.979 294 F CB 0.720 39.644 39.000 -0.126 0.000 1.137 294 F HN 0.016 nan 8.300 nan 0.000 0.463 295 A N 4.036 126.718 122.820 -0.229 0.000 2.507 295 A HA 0.190 4.513 4.320 0.005 0.000 0.235 295 A C -1.791 175.666 177.584 -0.211 0.000 1.070 295 A CA -0.879 50.797 52.037 -0.602 0.000 0.768 295 A CB -0.176 18.131 19.000 -1.154 0.000 1.011 295 A HN 0.645 nan 8.150 nan 0.000 0.502 296 P HA -0.099 nan 4.420 nan 0.000 0.225 296 P C 1.332 178.569 177.300 -0.105 0.000 1.148 296 P CA 1.660 64.709 63.100 -0.085 0.000 0.779 296 P CB 0.141 31.805 31.700 -0.059 0.000 0.780 297 S N -2.333 113.280 115.700 -0.144 0.000 2.562 297 S HA 0.038 4.511 4.470 0.005 0.000 0.221 297 S C 0.807 175.331 174.600 -0.126 0.000 0.975 297 S CA -0.087 58.039 58.200 -0.124 0.000 0.918 297 S CB -0.984 62.143 63.200 -0.123 0.000 0.772 297 S HN -0.147 nan 8.310 nan 0.000 0.531 298 V N 3.755 123.588 119.914 -0.135 0.000 2.686 298 V HA 0.268 4.391 4.120 0.005 0.000 0.295 298 V C -2.151 173.831 176.094 -0.187 0.000 1.055 298 V CA -1.878 60.334 62.300 -0.147 0.000 1.050 298 V CB 0.519 32.254 31.823 -0.147 0.000 0.984 298 V HN 0.236 nan 8.190 nan 0.000 0.482 299 P HA 0.019 nan 4.420 nan 0.000 0.264 299 P C -0.536 176.574 177.300 -0.316 0.000 1.183 299 P CA 0.410 63.304 63.100 -0.344 0.000 0.763 299 P CB -0.108 31.434 31.700 -0.264 0.000 0.807 300 Y N 0.412 120.593 120.300 -0.198 0.000 3.721 300 Y HA -0.237 4.316 4.550 0.005 0.000 0.218 300 Y C 1.146 176.934 175.900 -0.187 0.000 1.188 300 Y CA 0.821 58.794 58.100 -0.211 0.000 1.607 300 Y CB -2.670 35.526 38.460 -0.439 0.000 1.496 300 Y HN 0.485 nan 8.280 nan 0.000 0.626 301 A N -0.677 122.108 122.820 -0.060 0.000 2.585 301 A HA 0.189 4.512 4.320 0.005 0.000 0.266 301 A C 0.701 178.284 177.584 -0.002 0.000 1.178 301 A CA -0.144 51.889 52.037 -0.006 0.000 0.966 301 A CB 0.231 19.230 19.000 -0.002 0.000 1.170 301 A HN 0.425 nan 8.150 nan 0.000 0.558 302 N N 1.503 120.190 118.700 -0.021 0.000 2.807 302 N HA 0.301 5.044 4.740 0.005 0.000 0.259 302 N C -0.026 175.485 175.510 0.001 0.000 1.149 302 N CA -0.072 52.966 53.050 -0.021 0.000 1.042 302 N CB 0.291 38.755 38.487 -0.038 0.000 1.367 302 N HN 0.395 nan 8.380 nan 0.000 0.516 303 L N 1.226 122.452 121.223 0.006 0.000 2.766 303 L HA 0.301 4.644 4.340 0.005 0.000 0.242 303 L C 1.346 178.218 176.870 0.004 0.000 1.136 303 L CA -0.034 54.817 54.840 0.018 0.000 0.933 303 L CB 0.305 42.384 42.059 0.033 0.000 1.241 303 L HN 0.548 nan 8.230 nan 0.000 0.522 304 G N 1.559 110.354 108.800 -0.009 0.000 2.221 304 G HA2 -0.282 3.681 3.960 0.005 0.000 0.265 304 G HA3 -0.282 3.681 3.960 0.005 0.000 0.265 304 G C 0.212 175.098 174.900 -0.024 0.000 1.041 304 G CA -0.072 45.023 45.100 -0.008 0.000 0.807 304 G HN 0.238 nan 8.290 nan 0.000 0.502 305 L N -0.344 120.829 121.223 -0.082 0.000 2.485 305 L HA 0.230 4.573 4.340 0.005 0.000 0.275 305 L C 1.190 178.003 176.870 -0.095 0.000 1.207 305 L CA 0.109 54.843 54.840 -0.176 0.000 0.855 305 L CB 0.603 42.336 42.059 -0.545 0.000 1.114 305 L HN 0.237 nan 8.230 nan 0.000 0.485 306 K N 5.184 125.600 120.400 0.027 0.000 2.258 306 K HA 0.314 4.637 4.320 0.005 0.000 0.284 306 K C -2.268 174.456 176.600 0.206 0.000 1.051 306 K CA -1.580 54.774 56.287 0.111 0.000 0.923 306 K CB 0.966 33.545 32.500 0.131 0.000 1.046 306 K HN 0.268 nan 8.250 nan 0.000 0.474 307 P HA 0.052 nan 4.420 nan 0.000 0.275 307 P C -1.054 176.279 177.300 0.055 0.000 1.228 307 P CA -0.388 62.782 63.100 0.116 0.000 0.786 307 P CB 1.083 32.831 31.700 0.080 0.000 0.927 308 S N 2.415 118.063 115.700 -0.086 0.000 2.404 308 S HA 0.132 4.605 4.470 0.005 0.000 0.309 308 S C 0.600 175.126 174.600 -0.123 0.000 1.076 308 S CA -0.657 57.322 58.200 -0.367 0.000 1.095 308 S CB 0.221 62.844 63.200 -0.960 0.000 0.972 308 S HN 0.439 nan 8.310 nan 0.000 0.484 309 Q N 2.824 122.693 119.800 0.116 0.000 2.526 309 Q HA 0.130 4.473 4.340 0.005 0.000 0.207 309 Q C -0.463 175.705 176.000 0.281 0.000 1.078 309 Q CA -0.358 55.550 55.803 0.176 0.000 1.041 309 Q CB 0.148 28.989 28.738 0.172 0.000 1.228 309 Q HN 0.575 nan 8.270 nan 0.000 0.603 310 Y N 1.134 121.495 120.300 0.102 0.000 2.436 310 Y HA 0.239 4.792 4.550 0.005 0.000 0.336 310 Y C -1.110 174.856 175.900 0.110 0.000 1.049 310 Y CA -0.217 57.943 58.100 0.101 0.000 1.294 310 Y CB 0.494 38.979 38.460 0.042 0.000 1.179 310 Y HN 0.683 nan 8.280 nan 0.000 0.520 311 D N 8.569 128.831 120.400 -0.230 0.000 2.351 311 D HA 0.229 4.872 4.640 0.005 0.000 0.235 311 D C -2.546 173.557 176.300 -0.328 0.000 1.331 311 D CA -1.652 52.134 54.000 -0.358 0.000 0.959 311 D CB 1.641 42.309 40.800 -0.220 0.000 1.432 311 D HN 0.269 nan 8.370 nan 0.000 0.544 312 P HA -0.097 nan 4.420 nan 0.000 0.218 312 P C 1.246 178.449 177.300 -0.161 0.000 1.149 312 P CA 1.183 64.155 63.100 -0.214 0.000 0.817 312 P CB 0.449 32.035 31.700 -0.191 0.000 0.785 313 Q N -0.241 119.448 119.800 -0.185 0.000 2.119 313 Q HA -0.158 4.185 4.340 0.005 0.000 0.201 313 Q C 2.224 178.125 176.000 -0.164 0.000 0.972 313 Q CA 1.248 56.966 55.803 -0.141 0.000 0.847 313 Q CB -0.446 28.216 28.738 -0.127 0.000 0.903 313 Q HN 0.250 nan 8.270 nan 0.000 0.433 314 K N 0.868 121.116 120.400 -0.253 0.000 2.097 314 K HA -0.124 4.199 4.320 0.005 0.000 0.205 314 K C 2.075 178.508 176.600 -0.278 0.000 1.050 314 K CA 1.079 57.160 56.287 -0.345 0.000 0.938 314 K CB -0.146 31.962 32.500 -0.653 0.000 0.718 314 K HN 0.174 nan 8.250 nan 0.000 0.442 315 A N 1.485 124.181 122.820 -0.207 0.000 1.883 315 A HA -0.199 4.124 4.320 0.005 0.000 0.217 315 A C 1.924 179.487 177.584 -0.035 0.000 1.186 315 A CA 1.803 53.812 52.037 -0.046 0.000 0.624 315 A CB -0.420 18.595 19.000 0.024 0.000 0.822 315 A HN 0.322 nan 8.150 nan 0.000 0.444 316 K N -0.454 119.917 120.400 -0.048 0.000 2.057 316 K HA -0.078 4.245 4.320 0.005 0.000 0.207 316 K C 2.303 178.895 176.600 -0.014 0.000 1.049 316 K CA 1.123 57.396 56.287 -0.022 0.000 0.931 316 K CB -0.329 32.154 32.500 -0.029 0.000 0.714 316 K HN 0.453 nan 8.250 nan 0.000 0.440 317 A N 1.292 124.086 122.820 -0.044 0.000 1.933 317 A HA -0.133 4.190 4.320 0.005 0.000 0.218 317 A C 2.098 179.678 177.584 -0.008 0.000 1.175 317 A CA 1.243 53.261 52.037 -0.033 0.000 0.628 317 A CB -0.560 18.402 19.000 -0.062 0.000 0.814 317 A HN 0.157 nan 8.150 nan 0.000 0.444 318 L N -0.779 120.438 121.223 -0.009 0.000 2.056 318 L HA -0.145 4.198 4.340 0.005 0.000 0.207 318 L C 2.380 179.291 176.870 0.068 0.000 1.078 318 L CA 0.526 55.382 54.840 0.027 0.000 0.749 318 L CB -0.405 41.677 42.059 0.039 0.000 0.901 318 L HN 0.272 nan 8.230 nan 0.000 0.433 319 L N -0.474 120.791 121.223 0.071 0.000 2.056 319 L HA -0.146 4.197 4.340 0.005 0.000 0.207 319 L C 2.702 179.683 176.870 0.185 0.000 1.078 319 L CA 1.627 56.555 54.840 0.147 0.000 0.749 319 L CB -1.281 40.839 42.059 0.101 0.000 0.901 319 L HN 0.291 nan 8.230 nan 0.000 0.433 320 E N -0.095 120.168 120.200 0.104 0.000 2.085 320 E HA -0.248 4.105 4.350 0.005 0.000 0.194 320 E C 2.129 178.763 176.600 0.058 0.000 0.994 320 E CA 0.845 57.291 56.400 0.077 0.000 0.801 320 E CB -0.071 29.651 29.700 0.038 0.000 0.743 320 E HN 0.397 nan 8.360 nan 0.000 0.453 321 K N 0.373 120.804 120.400 0.051 0.000 2.211 321 K HA -0.039 4.284 4.320 0.005 0.000 0.203 321 K C 1.681 178.308 176.600 0.045 0.000 1.050 321 K CA 0.953 57.261 56.287 0.035 0.000 0.945 321 K CB 0.050 32.566 32.500 0.027 0.000 0.732 321 K HN 0.011 nan 8.250 nan 0.000 0.451 322 A N -0.152 122.725 122.820 0.094 0.000 2.251 322 A HA 0.203 4.526 4.320 0.005 0.000 0.209 322 A C 1.165 178.759 177.584 0.016 0.000 1.187 322 A CA 0.820 52.925 52.037 0.113 0.000 0.823 322 A CB -0.108 19.048 19.000 0.260 0.000 0.846 322 A HN 0.478 nan 8.150 nan 0.000 0.486 323 G N -2.611 106.178 108.800 -0.019 0.000 2.157 323 G HA2 -0.257 3.706 3.960 0.005 0.000 0.239 323 G HA3 -0.257 3.706 3.960 0.005 0.000 0.239 323 G C -0.206 174.544 174.900 -0.250 0.000 0.982 323 G CA -0.047 44.960 45.100 -0.154 0.000 0.650 323 G HN 0.437 nan 8.290 nan 0.000 0.527 324 W N 1.322 122.616 121.300 -0.010 0.000 2.433 324 W HA 0.623 5.286 4.660 0.005 0.000 0.331 324 W C 0.685 177.198 176.519 -0.009 0.000 1.110 324 W CA 0.185 57.525 57.345 -0.009 0.000 1.450 324 W CB 1.104 30.560 29.460 -0.008 0.000 1.348 324 W HN 0.123 nan 8.180 nan 0.000 0.415 325 T N 3.876 118.513 114.554 0.139 0.000 2.908 325 T HA 0.570 4.923 4.350 0.005 0.000 0.290 325 T C -0.590 174.160 174.700 0.083 0.000 1.034 325 T CA -0.754 61.397 62.100 0.085 0.000 1.010 325 T CB 0.724 69.604 68.868 0.020 0.000 1.068 325 T HN 0.140 nan 8.240 nan 0.000 0.481 326 L N 5.199 126.458 121.223 0.061 0.000 2.278 326 L HA 0.369 4.712 4.340 0.005 0.000 0.287 326 L C -1.811 175.078 176.870 0.031 0.000 1.072 326 L CA -1.826 53.044 54.840 0.050 0.000 0.819 326 L CB 0.800 42.882 42.059 0.038 0.000 1.176 326 L HN 0.547 nan 8.230 nan 0.000 0.435 327 P HA 0.127 nan 4.420 nan 0.000 0.270 327 P C -0.459 176.850 177.300 0.015 0.000 1.223 327 P CA -0.457 62.653 63.100 0.017 0.000 0.785 327 P CB 0.614 32.324 31.700 0.016 0.000 0.923 328 A N 1.471 124.296 122.820 0.009 0.000 2.462 328 A HA 0.476 4.799 4.320 0.005 0.000 0.243 328 A C 0.969 178.558 177.584 0.009 0.000 1.076 328 A CA 0.268 52.310 52.037 0.008 0.000 0.773 328 A CB -0.439 18.564 19.000 0.004 0.000 1.010 328 A HN 0.639 nan 8.150 nan 0.000 0.493 329 G N 2.130 110.935 108.800 0.009 0.000 4.649 329 G HA2 0.427 4.390 3.960 0.005 0.000 0.312 329 G HA3 0.427 4.390 3.960 0.005 0.000 0.312 329 G C 0.068 174.976 174.900 0.012 0.000 1.403 329 G CA -0.389 44.717 45.100 0.010 0.000 1.248 329 G HN 0.670 nan 8.290 nan 0.000 0.581 330 K N -0.203 120.206 120.400 0.016 0.000 2.090 330 K HA 0.339 4.662 4.320 0.005 0.000 0.249 330 K C -0.046 176.567 176.600 0.022 0.000 0.995 330 K CA -0.696 55.603 56.287 0.020 0.000 0.914 330 K CB 1.434 33.949 32.500 0.025 0.000 1.057 330 K HN -0.027 nan 8.250 nan 0.000 0.462 331 D N 0.025 120.439 120.400 0.023 0.000 2.417 331 D HA 0.128 4.771 4.640 0.005 0.000 0.207 331 D C -0.237 176.079 176.300 0.027 0.000 1.075 331 D CA 0.364 54.377 54.000 0.022 0.000 0.851 331 D CB 0.500 41.310 40.800 0.017 0.000 0.976 331 D HN 0.199 nan 8.370 nan 0.000 0.505 332 I N 1.762 122.352 120.570 0.034 0.000 2.354 332 I HA 0.277 4.450 4.170 0.005 0.000 0.292 332 I C 0.738 176.901 176.117 0.078 0.000 0.989 332 I CA -0.681 60.645 61.300 0.044 0.000 1.188 332 I CB 1.204 39.227 38.000 0.038 0.000 1.342 332 I HN -0.304 nan 8.210 nan 0.000 0.457 333 R N 3.921 124.483 120.500 0.104 0.000 2.738 333 R HA 0.346 4.689 4.340 0.005 0.000 0.268 333 R C -0.212 176.269 176.300 0.300 0.000 1.062 333 R CA -0.135 56.082 56.100 0.195 0.000 1.158 333 R CB 0.821 31.275 30.300 0.256 0.000 1.046 333 R HN 0.559 nan 8.270 nan 0.000 0.493 334 E N 0.408 120.781 120.200 0.289 0.000 2.367 334 E HA 0.314 4.667 4.350 0.005 0.000 0.273 334 E C -1.354 175.188 176.600 -0.096 0.000 0.903 334 E CA -0.845 55.672 56.400 0.194 0.000 0.764 334 E CB 2.555 32.299 29.700 0.072 0.000 1.252 334 E HN 0.278 nan 8.360 nan 0.000 0.446 335 K N 2.080 122.218 120.400 -0.437 0.000 2.565 335 K HA 0.250 4.573 4.320 0.005 0.000 0.251 335 K C -1.122 175.207 176.600 -0.452 0.000 0.956 335 K CA -0.333 55.522 56.287 -0.720 0.000 0.809 335 K CB 0.813 32.304 32.500 -1.682 0.000 1.267 335 K HN 0.741 nan 8.250 nan 0.000 0.438 336 N N 2.958 121.486 118.700 -0.287 0.000 2.727 336 N HA -0.263 4.480 4.740 0.005 0.000 0.249 336 N C 0.473 175.913 175.510 -0.116 0.000 1.048 336 N CA 0.612 53.556 53.050 -0.178 0.000 0.714 336 N CB -0.833 37.548 38.487 -0.177 0.000 0.959 336 N HN 1.086 nan 8.380 nan 0.000 0.544 337 G N -1.403 107.340 108.800 -0.096 0.000 2.234 337 G HA2 -0.346 3.617 3.960 0.005 0.000 0.260 337 G HA3 -0.346 3.617 3.960 0.005 0.000 0.260 337 G C -0.097 174.796 174.900 -0.012 0.000 0.987 337 G CA 0.498 45.571 45.100 -0.045 0.000 0.625 337 G HN 0.401 nan 8.290 nan 0.000 0.532 338 Q N 1.162 120.957 119.800 -0.009 0.000 2.230 338 Q HA 0.501 4.844 4.340 0.005 0.000 0.253 338 Q C -2.430 173.691 176.000 0.201 0.000 0.919 338 Q CA -1.972 53.883 55.803 0.087 0.000 0.908 338 Q CB 2.212 31.022 28.738 0.121 0.000 1.245 338 Q HN 0.341 nan 8.270 nan 0.000 0.437 339 P HA 0.107 nan 4.420 nan 0.000 0.277 339 P C -0.321 177.131 177.300 0.255 0.000 1.240 339 P CA -0.683 62.544 63.100 0.211 0.000 0.798 339 P CB 0.799 32.563 31.700 0.106 0.000 0.979 340 L N 2.797 124.120 121.223 0.166 0.000 2.399 340 L HA 0.250 4.593 4.340 0.005 0.000 0.257 340 L C 0.474 177.273 176.870 -0.119 0.000 1.236 340 L CA 0.086 54.811 54.840 -0.191 0.000 1.144 340 L CB -1.428 40.426 42.059 -0.341 0.000 1.379 340 L HN 0.289 nan 8.230 nan 0.000 0.414 341 R N 3.736 124.201 120.500 -0.059 0.000 2.445 341 R HA 0.692 5.035 4.340 0.005 0.000 0.308 341 R C -1.300 174.966 176.300 -0.055 0.000 0.961 341 R CA -0.587 55.490 56.100 -0.038 0.000 0.862 341 R CB 1.017 31.319 30.300 0.004 0.000 1.144 341 R HN 0.536 nan 8.270 nan 0.000 0.447 342 I N 3.188 123.725 120.570 -0.055 0.000 2.499 342 I HA 0.226 4.399 4.170 0.005 0.000 0.288 342 I C -0.455 175.651 176.117 -0.018 0.000 1.048 342 I CA -0.715 60.553 61.300 -0.053 0.000 1.062 342 I CB 2.338 40.287 38.000 -0.085 0.000 1.238 342 I HN 0.515 nan 8.210 nan 0.000 0.426 343 E N 5.430 125.631 120.200 0.002 0.000 2.259 343 E HA 0.308 4.661 4.350 0.005 0.000 0.281 343 E C -1.013 175.615 176.600 0.046 0.000 1.037 343 E CA -0.709 55.709 56.400 0.030 0.000 0.854 343 E CB 1.888 31.610 29.700 0.037 0.000 1.051 343 E HN 0.207 nan 8.360 nan 0.000 0.409 344 L N 3.330 124.592 121.223 0.065 0.000 2.277 344 L HA 0.232 4.575 4.340 0.005 0.000 0.284 344 L C -0.589 176.399 176.870 0.196 0.000 1.028 344 L CA -0.444 54.439 54.840 0.071 0.000 0.835 344 L CB 0.961 43.037 42.059 0.027 0.000 1.215 344 L HN 0.403 nan 8.230 nan 0.000 0.425 345 S N 4.557 120.344 115.700 0.145 0.000 2.508 345 S HA 0.871 5.344 4.470 0.005 0.000 0.284 345 S C -0.451 174.297 174.600 0.247 0.000 1.192 345 S CA -0.559 57.709 58.200 0.113 0.000 1.070 345 S CB 1.000 64.229 63.200 0.049 0.000 1.004 345 S HN 0.574 nan 8.310 nan 0.000 0.493 346 F N -1.184 118.822 119.950 0.094 0.000 2.711 346 F HA 0.638 5.168 4.527 0.006 0.000 0.313 346 F C -1.258 174.590 175.800 0.080 0.000 1.141 346 F CA -1.812 56.284 58.000 0.160 0.000 0.941 346 F CB 0.609 39.800 39.000 0.318 0.000 1.349 346 F HN 0.441 nan 8.300 nan 0.000 0.464 347 I N 2.306 122.985 120.570 0.181 0.000 2.436 347 I HA 0.210 4.383 4.170 0.005 0.000 0.289 347 I C 1.381 177.542 176.117 0.074 0.000 1.083 347 I CA 0.293 61.621 61.300 0.047 0.000 1.372 347 I CB 0.930 38.967 38.000 0.061 0.000 1.408 347 I HN 1.026 nan 8.210 nan 0.000 0.516 348 G N 3.694 112.430 108.800 -0.106 0.000 2.443 348 G HA2 -0.189 3.774 3.960 0.005 0.000 0.219 348 G HA3 -0.189 3.774 3.960 0.005 0.000 0.219 348 G C 1.342 176.297 174.900 0.092 0.000 1.131 348 G CA 1.012 46.055 45.100 -0.095 0.000 0.775 348 G HN 0.664 nan 8.290 nan 0.000 0.547 349 T N -2.363 112.218 114.554 0.044 0.000 3.107 349 T HA 0.145 4.498 4.350 0.005 0.000 0.249 349 T C 0.521 175.238 174.700 0.028 0.000 1.096 349 T CA -0.174 61.947 62.100 0.034 0.000 1.012 349 T CB 0.283 69.154 68.868 0.004 0.000 0.977 349 T HN 0.114 nan 8.240 nan 0.000 0.527 350 D N 1.484 121.916 120.400 0.052 0.000 2.359 350 D HA 0.384 5.027 4.640 0.005 0.000 0.250 350 D C 1.301 177.593 176.300 -0.012 0.000 1.264 350 D CA -0.009 53.992 54.000 0.001 0.000 0.911 350 D CB 1.304 42.099 40.800 -0.010 0.000 1.056 350 D HN 0.285 nan 8.370 nan 0.000 0.499 351 A N 4.381 127.176 122.820 -0.041 0.000 1.933 351 A HA -0.189 4.134 4.320 0.005 0.000 0.218 351 A C 1.914 179.434 177.584 -0.106 0.000 1.175 351 A CA 0.719 52.726 52.037 -0.050 0.000 0.628 351 A CB -0.235 18.735 19.000 -0.050 0.000 0.814 351 A HN 0.598 nan 8.150 nan 0.000 0.444 352 L N 0.007 121.143 121.223 -0.145 0.000 2.027 352 L HA -0.082 4.261 4.340 0.005 0.000 0.206 352 L C 2.581 179.262 176.870 -0.315 0.000 1.074 352 L CA 2.484 57.203 54.840 -0.201 0.000 0.745 352 L CB -0.795 41.141 42.059 -0.205 0.000 0.898 352 L HN 0.313 nan 8.230 nan 0.000 0.433 353 S N -0.341 115.121 115.700 -0.397 0.000 2.359 353 S HA -0.274 4.199 4.470 0.005 0.000 0.224 353 S C 1.968 176.203 174.600 -0.608 0.000 1.035 353 S CA 1.760 59.540 58.200 -0.700 0.000 1.018 353 S CB -0.405 62.527 63.200 -0.447 0.000 0.876 353 S HN 0.454 nan 8.310 nan 0.000 0.448 354 K N 0.994 121.160 120.400 -0.391 0.000 2.032 354 K HA -0.107 4.216 4.320 0.005 0.000 0.209 354 K C 2.459 178.891 176.600 -0.281 0.000 1.048 354 K CA 1.580 57.632 56.287 -0.392 0.000 0.927 354 K CB -0.380 32.125 32.500 0.008 0.000 0.712 354 K HN 0.275 nan 8.250 nan 0.000 0.441 355 S N 0.358 115.943 115.700 -0.192 0.000 2.356 355 S HA -0.126 4.347 4.470 0.005 0.000 0.223 355 S C 2.010 176.530 174.600 -0.134 0.000 1.032 355 S CA 1.382 59.501 58.200 -0.135 0.000 1.005 355 S CB -0.135 62.999 63.200 -0.110 0.000 0.867 355 S HN 0.323 nan 8.310 nan 0.000 0.449 356 M N 0.721 120.221 119.600 -0.167 0.000 2.159 356 M HA -0.068 4.415 4.480 0.005 0.000 0.263 356 M C 2.449 178.754 176.300 0.008 0.000 1.063 356 M CA 1.420 56.678 55.300 -0.070 0.000 1.110 356 M CB -0.580 31.969 32.600 -0.085 0.000 1.374 356 M HN 0.507 nan 8.290 nan 0.000 0.411 357 A N 0.406 123.205 122.820 -0.035 0.000 1.933 357 A HA -0.181 4.142 4.320 0.005 0.000 0.218 357 A C 1.858 179.382 177.584 -0.099 0.000 1.175 357 A CA 1.725 53.708 52.037 -0.089 0.000 0.628 357 A CB -0.650 18.066 19.000 -0.473 0.000 0.814 357 A HN 0.535 nan 8.150 nan 0.000 0.444 358 E N -0.278 119.855 120.200 -0.110 0.000 2.058 358 E HA -0.179 4.174 4.350 0.005 0.000 0.194 358 E C 1.855 178.430 176.600 -0.042 0.000 0.997 358 E CA 1.382 57.748 56.400 -0.056 0.000 0.801 358 E CB -0.321 29.351 29.700 -0.047 0.000 0.746 358 E HN 0.702 nan 8.360 nan 0.000 0.450 359 I N 0.867 121.408 120.570 -0.049 0.000 2.179 359 I HA -0.277 3.896 4.170 0.005 0.000 0.242 359 I C 2.326 178.418 176.117 -0.042 0.000 1.088 359 I CA 1.036 62.307 61.300 -0.047 0.000 1.357 359 I CB -0.185 37.781 38.000 -0.057 0.000 1.051 359 I HN 0.105 nan 8.210 nan 0.000 0.409 360 I N 0.276 120.823 120.570 -0.038 0.000 2.208 360 I HA -0.365 3.807 4.170 0.005 0.000 0.245 360 I C 2.712 178.807 176.117 -0.037 0.000 1.097 360 I CA 1.556 62.831 61.300 -0.042 0.000 1.363 360 I CB -0.452 37.513 38.000 -0.059 0.000 1.051 360 I HN 0.373 nan 8.210 nan 0.000 0.413 361 Q N 1.156 120.937 119.800 -0.033 0.000 2.061 361 Q HA -0.262 4.081 4.340 0.005 0.000 0.204 361 Q C 2.313 178.305 176.000 -0.012 0.000 0.984 361 Q CA 2.222 58.013 55.803 -0.020 0.000 0.846 361 Q CB -0.154 28.580 28.738 -0.007 0.000 0.902 361 Q HN 0.544 nan 8.270 nan 0.000 0.421 362 A N 0.794 123.606 122.820 -0.013 0.000 1.930 362 A HA -0.194 4.129 4.320 0.005 0.000 0.217 362 A C 1.661 179.247 177.584 0.004 0.000 1.175 362 A CA 1.713 53.747 52.037 -0.005 0.000 0.627 362 A CB -0.504 18.489 19.000 -0.011 0.000 0.815 362 A HN 0.491 nan 8.150 nan 0.000 0.443 363 D N -0.394 120.006 120.400 -0.000 0.000 2.117 363 D HA -0.093 4.550 4.640 0.005 0.000 0.198 363 D C 1.970 178.293 176.300 0.039 0.000 0.982 363 D CA 1.246 55.265 54.000 0.031 0.000 0.828 363 D CB -0.344 40.468 40.800 0.020 0.000 0.967 363 D HN 0.469 nan 8.370 nan 0.000 0.464 364 M N -0.085 119.521 119.600 0.010 0.000 2.296 364 M HA -0.057 4.426 4.480 0.005 0.000 0.265 364 M C 2.185 178.482 176.300 -0.005 0.000 1.064 364 M CA 0.674 55.972 55.300 -0.003 0.000 1.109 364 M CB 0.026 32.608 32.600 -0.030 0.000 1.396 364 M HN -0.123 nan 8.290 nan 0.000 0.430 365 R N 0.332 120.832 120.500 -0.000 0.000 2.120 365 R HA -0.147 4.196 4.340 0.005 0.000 0.234 365 R C 2.006 178.312 176.300 0.010 0.000 1.123 365 R CA 1.205 57.306 56.100 0.002 0.000 0.975 365 R CB 0.045 30.348 30.300 0.005 0.000 0.866 365 R HN 0.327 nan 8.270 nan 0.000 0.446 366 Q N 0.356 120.169 119.800 0.021 0.000 2.364 366 Q HA -0.113 4.230 4.340 0.005 0.000 0.207 366 Q C 1.738 177.748 176.000 0.016 0.000 0.970 366 Q CA 1.161 56.980 55.803 0.027 0.000 0.888 366 Q CB 0.143 28.912 28.738 0.052 0.000 0.951 366 Q HN 0.637 nan 8.270 nan 0.000 0.469 367 I N -5.105 115.471 120.570 0.010 0.000 3.976 367 I HA 0.425 4.598 4.170 0.005 0.000 0.337 367 I C 0.810 176.923 176.117 -0.006 0.000 1.359 367 I CA 0.430 61.729 61.300 -0.002 0.000 1.098 367 I CB 0.414 38.412 38.000 -0.004 0.000 1.027 367 I HN 0.059 nan 8.210 nan 0.000 0.394 368 G N 1.578 110.376 108.800 -0.003 0.000 2.136 368 G HA2 -0.141 3.821 3.960 0.005 0.000 0.242 368 G HA3 -0.141 3.821 3.960 0.005 0.000 0.242 368 G C 0.183 175.069 174.900 -0.022 0.000 0.989 368 G CA -0.035 45.066 45.100 0.001 0.000 0.682 368 G HN 0.956 nan 8.290 nan 0.000 0.522 369 A N -0.215 122.577 122.820 -0.048 0.000 2.317 369 A HA 0.660 4.983 4.320 0.005 0.000 0.327 369 A C -0.415 177.139 177.584 -0.050 0.000 1.178 369 A CA -0.244 51.743 52.037 -0.084 0.000 0.817 369 A CB 1.133 20.062 19.000 -0.118 0.000 1.189 369 A HN 0.213 nan 8.150 nan 0.000 0.489 370 D N 2.417 122.789 120.400 -0.046 0.000 2.443 370 D HA 0.396 5.039 4.640 0.005 0.000 0.221 370 D C -0.662 175.623 176.300 -0.025 0.000 1.097 370 D CA 0.085 54.072 54.000 -0.021 0.000 0.865 370 D CB 1.051 41.847 40.800 -0.006 0.000 1.034 370 D HN 0.147 nan 8.370 nan 0.000 0.511 371 V N 3.310 123.212 119.914 -0.019 0.000 2.432 371 V HA 0.216 4.339 4.120 0.005 0.000 0.271 371 V C 0.490 176.594 176.094 0.016 0.000 1.046 371 V CA -0.459 61.834 62.300 -0.013 0.000 0.945 371 V CB 1.273 33.084 31.823 -0.019 0.000 0.992 371 V HN 0.479 nan 8.190 nan 0.000 0.471 372 S N 6.386 122.102 115.700 0.026 0.000 2.489 372 S HA 0.465 4.938 4.470 0.005 0.000 0.277 372 S C -0.347 174.309 174.600 0.093 0.000 1.230 372 S CA -0.597 57.632 58.200 0.048 0.000 1.053 372 S CB 0.857 64.078 63.200 0.035 0.000 0.955 372 S HN 0.390 nan 8.310 nan 0.000 0.488 373 L N 4.677 125.981 121.223 0.136 0.000 2.283 373 L HA 0.358 4.701 4.340 0.005 0.000 0.287 373 L C -0.325 176.656 176.870 0.184 0.000 1.073 373 L CA -0.074 54.939 54.840 0.289 0.000 0.822 373 L CB 0.087 42.342 42.059 0.327 0.000 1.186 373 L HN 0.555 nan 8.230 nan 0.000 0.436 374 I N 3.642 124.269 120.570 0.095 0.000 2.412 374 I HA 0.295 4.468 4.170 0.005 0.000 0.279 374 I C 0.913 176.742 176.117 -0.480 0.000 1.063 374 I CA -0.377 60.859 61.300 -0.107 0.000 1.193 374 I CB 0.893 38.868 38.000 -0.041 0.000 1.370 374 I HN 0.527 nan 8.210 nan 0.000 0.479 375 G N 5.719 114.132 108.800 -0.646 0.000 2.333 375 G HA2 0.565 4.528 3.960 0.005 0.000 0.290 375 G HA3 0.565 4.528 3.960 0.005 0.000 0.290 375 G C -0.148 174.481 174.900 -0.452 0.000 1.150 375 G CA -0.187 44.300 45.100 -1.022 0.000 0.895 375 G HN 0.591 nan 8.290 nan 0.000 0.444 376 E N 1.212 121.194 120.200 -0.363 0.000 2.431 376 E HA 0.262 4.615 4.350 0.005 0.000 0.268 376 E C -0.550 175.982 176.600 -0.112 0.000 0.953 376 E CA -0.860 55.435 56.400 -0.174 0.000 0.810 376 E CB 1.987 31.618 29.700 -0.116 0.000 1.369 376 E HN 0.530 nan 8.360 nan 0.000 0.440 377 E N 0.964 121.125 120.200 -0.064 0.000 2.392 377 E HA -0.033 4.320 4.350 0.005 0.000 0.259 377 E C 0.589 177.177 176.600 -0.020 0.000 1.108 377 E CA 0.080 56.456 56.400 -0.039 0.000 0.916 377 E CB 0.785 30.468 29.700 -0.028 0.000 0.989 377 E HN 0.526 nan 8.360 nan 0.000 0.432 378 E N 1.037 121.231 120.200 -0.010 0.000 2.114 378 E HA -0.285 4.068 4.350 0.005 0.000 0.199 378 E C 1.864 178.486 176.600 0.036 0.000 1.008 378 E CA 2.009 58.416 56.400 0.011 0.000 0.810 378 E CB 0.068 29.766 29.700 -0.003 0.000 0.739 378 E HN 0.545 nan 8.360 nan 0.000 0.456 379 S N -0.506 115.201 115.700 0.012 0.000 2.406 379 S HA -0.109 4.364 4.470 0.005 0.000 0.228 379 S C 2.117 176.774 174.600 0.094 0.000 1.020 379 S CA 1.217 59.432 58.200 0.024 0.000 0.965 379 S CB -0.077 63.110 63.200 -0.022 0.000 0.798 379 S HN 0.155 nan 8.310 nan 0.000 0.488 380 S N 1.055 116.787 115.700 0.053 0.000 2.383 380 S HA 0.014 4.487 4.470 0.005 0.000 0.227 380 S C 1.779 176.417 174.600 0.063 0.000 1.026 380 S CA 0.998 59.229 58.200 0.051 0.000 0.981 380 S CB -0.491 62.715 63.200 0.010 0.000 0.818 380 S HN 0.472 nan 8.310 nan 0.000 0.472 381 I N 0.757 121.361 120.570 0.057 0.000 2.286 381 I HA -0.071 4.102 4.170 0.005 0.000 0.245 381 I C 2.110 178.266 176.117 0.065 0.000 1.104 381 I CA 1.144 62.469 61.300 0.043 0.000 1.397 381 I CB -1.685 36.333 38.000 0.031 0.000 1.072 381 I HN 0.460 nan 8.210 nan 0.000 0.417 382 Y N 2.288 122.576 120.300 -0.020 0.000 2.165 382 Y HA -0.278 4.275 4.550 0.005 0.000 0.286 382 Y C 2.577 178.479 175.900 0.003 0.000 1.155 382 Y CA 2.282 60.369 58.100 -0.020 0.000 1.164 382 Y CB -0.165 38.280 38.460 -0.024 0.000 0.978 382 Y HN 0.103 nan 8.280 nan 0.000 0.513 383 A N 0.671 123.578 122.820 0.146 0.000 1.930 383 A HA -0.138 4.185 4.320 0.005 0.000 0.217 383 A C 2.260 179.848 177.584 0.006 0.000 1.175 383 A CA 1.528 53.605 52.037 0.066 0.000 0.627 383 A CB -0.591 18.490 19.000 0.135 0.000 0.815 383 A HN 0.559 nan 8.150 nan 0.000 0.443 384 R N -0.496 120.031 120.500 0.045 0.000 2.083 384 R HA -0.175 4.168 4.340 0.005 0.000 0.237 384 R C 2.484 178.892 176.300 0.179 0.000 1.137 384 R CA 1.790 57.956 56.100 0.110 0.000 0.951 384 R CB -0.399 29.981 30.300 0.134 0.000 0.851 384 R HN 0.679 nan 8.270 nan 0.000 0.434 385 Q N 0.178 119.994 119.800 0.028 0.000 2.061 385 Q HA -0.161 4.182 4.340 0.005 0.000 0.204 385 Q C 2.182 178.209 176.000 0.044 0.000 0.984 385 Q CA 1.502 57.296 55.803 -0.016 0.000 0.846 385 Q CB -0.095 28.507 28.738 -0.226 0.000 0.902 385 Q HN 0.336 nan 8.270 nan 0.000 0.421 386 R N 0.396 120.817 120.500 -0.131 0.000 2.096 386 R HA -0.110 4.233 4.340 0.005 0.000 0.235 386 R C 1.249 177.557 176.300 0.012 0.000 1.127 386 R CA 1.235 57.276 56.100 -0.099 0.000 0.968 386 R CB -0.010 30.161 30.300 -0.214 0.000 0.861 386 R HN 0.234 nan 8.270 nan 0.000 0.440 387 D N -1.014 119.404 120.400 0.031 0.000 2.348 387 D HA 0.070 4.713 4.640 0.005 0.000 0.211 387 D C 1.045 177.360 176.300 0.024 0.000 0.998 387 D CA 0.871 54.890 54.000 0.033 0.000 0.873 387 D CB 0.506 41.320 40.800 0.024 0.000 0.925 387 D HN 0.392 nan 8.370 nan 0.000 0.524 388 G N 1.584 110.419 108.800 0.058 0.000 2.153 388 G HA2 -0.369 3.594 3.960 0.005 0.000 0.252 388 G HA3 -0.369 3.594 3.960 0.005 0.000 0.252 388 G C 0.411 175.124 174.900 -0.311 0.000 0.994 388 G CA -0.205 44.783 45.100 -0.187 0.000 0.698 388 G HN 0.319 nan 8.290 nan 0.000 0.521 389 R N 0.019 120.500 120.500 -0.031 0.000 4.071 389 R HA 0.514 4.857 4.340 0.005 0.000 0.220 389 R C -0.060 176.300 176.300 0.100 0.000 1.614 389 R CA 0.138 56.224 56.100 -0.023 0.000 1.505 389 R CB -0.393 29.923 30.300 0.026 0.000 1.384 389 R HN 0.557 nan 8.270 nan 0.000 0.758 390 F N -4.090 115.840 119.950 -0.032 0.000 2.668 390 F HA 0.612 5.142 4.527 0.005 0.000 0.309 390 F C 0.508 176.281 175.800 -0.045 0.000 1.117 390 F CA -1.307 56.671 58.000 -0.036 0.000 0.951 390 F CB 0.700 39.676 39.000 -0.039 0.000 1.323 390 F HN 0.003 nan 8.300 nan 0.000 0.451 391 G N 0.615 109.523 108.800 0.181 0.000 2.662 391 G HA2 0.367 4.330 3.960 0.005 0.000 0.207 391 G HA3 0.367 4.330 3.960 0.005 0.000 0.207 391 G C -0.140 174.879 174.900 0.197 0.000 1.154 391 G CA -0.109 45.036 45.100 0.076 0.000 0.837 391 G HN 0.472 nan 8.290 nan 0.000 0.580 392 M N 0.800 120.502 119.600 0.170 0.000 2.457 392 M HA 0.551 5.033 4.480 0.005 0.000 0.300 392 M C -1.337 174.935 176.300 -0.048 0.000 1.141 392 M CA -0.665 54.668 55.300 0.054 0.000 0.901 392 M CB 2.867 35.419 32.600 -0.080 0.000 1.687 392 M HN 0.240 nan 8.290 nan 0.000 0.449 393 I N -1.995 118.453 120.570 -0.204 0.000 2.828 393 I HA 0.635 4.808 4.170 0.005 0.000 0.302 393 I C -1.196 174.771 176.117 -0.250 0.000 1.101 393 I CA -0.915 60.218 61.300 -0.280 0.000 1.031 393 I CB 1.857 39.535 38.000 -0.537 0.000 1.231 393 I HN 0.446 nan 8.210 nan 0.000 0.427 394 F N 2.720 122.660 119.950 -0.017 0.000 2.459 394 F HA 0.434 4.964 4.527 0.005 0.000 0.346 394 F C 0.468 176.317 175.800 0.082 0.000 1.128 394 F CA 0.805 58.819 58.000 0.023 0.000 1.268 394 F CB 0.412 39.421 39.000 0.016 0.000 1.161 394 F HN 0.570 nan 8.300 nan 0.000 0.583 395 H N 1.978 121.157 119.070 0.182 0.000 2.966 395 H HA 0.681 5.240 4.556 0.005 0.000 0.330 395 H C -1.257 174.120 175.328 0.082 0.000 1.292 395 H CA -1.375 54.745 56.048 0.120 0.000 1.127 395 H CB 1.797 31.634 29.762 0.125 0.000 1.863 395 H HN 0.654 nan 8.280 nan 0.000 0.543 396 R N -0.166 120.196 120.500 -0.230 0.000 2.692 396 R HA 0.499 4.841 4.340 0.005 0.000 0.269 396 R C -0.891 175.127 176.300 -0.469 0.000 1.030 396 R CA -0.538 55.408 56.100 -0.256 0.000 0.882 396 R CB 1.039 31.311 30.300 -0.046 0.000 1.250 396 R HN 0.714 nan 8.270 nan 0.000 0.465 397 T N -2.578 111.646 114.554 -0.550 0.000 2.833 397 T HA 0.307 4.660 4.350 0.005 0.000 0.292 397 T C 0.032 174.713 174.700 -0.031 0.000 1.031 397 T CA -0.420 61.203 62.100 -0.795 0.000 0.937 397 T CB 0.590 68.916 68.868 -0.902 0.000 1.256 397 T HN 0.673 nan 8.240 nan 0.000 0.551 398 W N 0.200 121.430 121.300 -0.116 0.000 2.871 398 W HA 0.518 5.181 4.660 0.004 0.000 0.340 398 W C 1.287 177.832 176.519 0.044 0.000 1.058 398 W CA 0.057 57.355 57.345 -0.078 0.000 1.633 398 W CB -1.127 28.239 29.460 -0.156 0.000 1.067 398 W HN 1.395 nan 8.180 nan 0.000 0.554 399 G N 1.169 110.146 108.800 0.296 0.000 2.828 399 G HA2 0.098 4.061 3.960 0.005 0.000 0.463 399 G HA3 0.098 4.061 3.960 0.005 0.000 0.463 399 G C -0.014 175.063 174.900 0.296 0.000 1.394 399 G CA -0.612 44.629 45.100 0.236 0.000 0.862 399 G HN 0.461 nan 8.290 nan 0.000 0.540 400 A N 0.518 123.448 122.820 0.183 0.000 2.462 400 A HA 0.667 4.990 4.320 0.005 0.000 0.243 400 A C -0.587 176.958 177.584 -0.066 0.000 1.076 400 A CA -0.025 52.059 52.037 0.078 0.000 0.773 400 A CB 0.538 19.635 19.000 0.161 0.000 1.010 400 A HN 0.764 nan 8.150 nan 0.000 0.493 401 P HA 0.135 nan 4.420 nan 0.000 0.266 401 P C 0.015 177.234 177.300 -0.135 0.000 1.381 401 P CA 0.461 63.234 63.100 -0.545 0.000 0.940 401 P CB -0.087 30.916 31.700 -1.162 0.000 1.435 402 Y N -0.190 120.172 120.300 0.103 0.000 2.457 402 Y HA 0.034 4.587 4.550 0.005 0.000 0.292 402 Y C 0.771 176.742 175.900 0.119 0.000 1.125 402 Y CA 0.414 58.638 58.100 0.207 0.000 1.254 402 Y CB -0.332 38.431 38.460 0.505 0.000 1.012 402 Y HN -0.069 nan 8.280 nan 0.000 0.555 403 D N 1.025 121.568 120.400 0.238 0.000 2.232 403 D HA 0.138 4.781 4.640 0.005 0.000 0.242 403 D C -1.686 174.503 176.300 -0.186 0.000 1.093 403 D CA -1.920 52.071 54.000 -0.015 0.000 0.845 403 D CB 1.438 42.253 40.800 0.025 0.000 1.124 403 D HN 0.087 nan 8.370 nan 0.000 0.467 404 P HA -0.018 nan 4.420 nan 0.000 0.260 404 P C 1.158 178.412 177.300 -0.076 0.000 1.222 404 P CA 0.367 63.057 63.100 -0.684 0.000 0.843 404 P CB 0.297 31.327 31.700 -1.117 0.000 1.159 405 H N 0.808 119.916 119.070 0.063 0.000 2.389 405 H HA 0.091 4.649 4.556 0.005 0.000 0.299 405 H C 1.445 176.935 175.328 0.270 0.000 1.081 405 H CA 1.693 57.888 56.048 0.245 0.000 1.345 405 H CB -0.750 29.139 29.762 0.212 0.000 1.393 405 H HN 0.016 nan 8.280 nan 0.000 0.520 406 A N 0.715 123.088 122.820 -0.745 0.000 1.975 406 A HA 0.009 4.332 4.320 0.005 0.000 0.215 406 A C 2.331 180.008 177.584 0.155 0.000 1.170 406 A CA 0.468 52.422 52.037 -0.139 0.000 0.656 406 A CB -1.058 18.100 19.000 0.264 0.000 0.821 406 A HN 0.410 nan 8.150 nan 0.000 0.449 407 F N 0.762 120.627 119.950 -0.142 0.000 2.134 407 F HA -0.139 4.391 4.527 0.006 0.000 0.299 407 F C 1.891 177.594 175.800 -0.161 0.000 1.097 407 F CA 1.626 59.288 58.000 -0.563 0.000 1.264 407 F CB -0.063 38.679 39.000 -0.429 0.000 1.001 407 F HN 0.131 nan 8.300 nan 0.000 0.479 408 L N -0.981 120.334 121.223 0.154 0.000 2.056 408 L HA -0.214 4.129 4.340 0.005 0.000 0.207 408 L C 2.737 179.678 176.870 0.118 0.000 1.078 408 L CA 1.450 56.396 54.840 0.176 0.000 0.749 408 L CB -1.121 41.129 42.059 0.318 0.000 0.901 408 L HN 0.196 nan 8.230 nan 0.000 0.433 409 S N -0.636 115.157 115.700 0.154 0.000 2.374 409 S HA -0.258 4.215 4.470 0.005 0.000 0.227 409 S C 2.218 176.920 174.600 0.170 0.000 1.037 409 S CA 1.984 60.293 58.200 0.182 0.000 1.024 409 S CB -0.221 63.118 63.200 0.233 0.000 0.861 409 S HN 0.388 nan 8.310 nan 0.000 0.456 410 S N 0.070 115.881 115.700 0.186 0.000 2.507 410 S HA 0.099 4.572 4.470 0.005 0.000 0.235 410 S C 1.661 176.359 174.600 0.163 0.000 0.988 410 S CA 0.777 59.142 58.200 0.276 0.000 0.944 410 S CB -0.439 63.049 63.200 0.480 0.000 0.762 410 S HN 0.630 nan 8.310 nan 0.000 0.526 411 M N 0.284 119.922 119.600 0.062 0.000 2.549 411 M HA 0.024 4.506 4.480 0.005 0.000 0.260 411 M C 1.846 178.299 176.300 0.255 0.000 1.076 411 M CA 0.955 56.331 55.300 0.127 0.000 1.090 411 M CB -0.160 32.507 32.600 0.110 0.000 1.418 411 M HN 0.180 nan 8.290 nan 0.000 0.486 412 R N -0.332 120.277 120.500 0.181 0.000 2.297 412 R HA 0.156 4.499 4.340 0.005 0.000 0.197 412 R C 0.078 176.361 176.300 -0.029 0.000 0.943 412 R CA 0.028 56.243 56.100 0.192 0.000 1.038 412 R CB 0.202 30.573 30.300 0.117 0.000 0.957 412 R HN 0.126 nan 8.270 nan 0.000 0.484 413 V N 2.890 122.701 119.914 -0.171 0.000 2.461 413 V HA 0.090 4.213 4.120 0.005 0.000 0.275 413 V C -1.574 174.085 176.094 -0.724 0.000 1.047 413 V CA -1.251 60.767 62.300 -0.470 0.000 0.955 413 V CB 1.595 32.979 31.823 -0.733 0.000 0.988 413 V HN -0.044 nan 8.190 nan 0.000 0.471 414 P HA -0.073 nan 4.420 nan 0.000 0.221 414 P C 1.305 178.353 177.300 -0.420 0.000 1.150 414 P CA 1.011 63.319 63.100 -1.320 0.000 0.800 414 P CB 0.197 31.393 31.700 -0.840 0.000 0.787 415 S N -2.882 112.673 115.700 -0.241 0.000 2.634 415 S HA 0.064 4.537 4.470 0.005 0.000 0.221 415 S C 0.533 175.210 174.600 0.130 0.000 0.952 415 S CA -0.231 57.944 58.200 -0.042 0.000 0.930 415 S CB -1.034 62.144 63.200 -0.038 0.000 0.780 415 S HN 0.113 nan 8.310 nan 0.000 0.498 416 H N 0.916 119.969 119.070 -0.029 0.000 2.472 416 H HA 0.707 5.266 4.556 0.005 0.000 0.335 416 H C 1.379 176.764 175.328 0.095 0.000 1.136 416 H CA -0.496 55.565 56.048 0.022 0.000 1.264 416 H CB 1.293 31.094 29.762 0.065 0.000 1.486 416 H HN 0.175 nan 8.280 nan 0.000 0.517 417 A N 2.517 125.395 122.820 0.097 0.000 1.908 417 A HA -0.193 4.130 4.320 0.005 0.000 0.218 417 A C 1.815 179.513 177.584 0.191 0.000 1.181 417 A CA 1.949 54.033 52.037 0.079 0.000 0.627 417 A CB -0.290 18.534 19.000 -0.294 0.000 0.818 417 A HN 0.790 nan 8.150 nan 0.000 0.445 418 D N -1.251 119.254 120.400 0.175 0.000 2.117 418 D HA -0.158 4.485 4.640 0.005 0.000 0.197 418 D C 1.712 178.160 176.300 0.246 0.000 0.987 418 D CA 1.503 55.652 54.000 0.248 0.000 0.829 418 D CB -0.379 40.554 40.800 0.222 0.000 0.961 418 D HN 0.516 nan 8.370 nan 0.000 0.460 419 F N 2.149 122.168 119.950 0.115 0.000 2.095 419 F HA -0.251 4.279 4.527 0.005 0.000 0.298 419 F C 2.511 178.346 175.800 0.058 0.000 1.104 419 F CA 1.491 59.536 58.000 0.074 0.000 1.232 419 F CB -0.038 38.996 39.000 0.057 0.000 0.987 419 F HN -0.184 nan 8.300 nan 0.000 0.475 420 Q N 0.477 120.458 119.800 0.301 0.000 2.084 420 Q HA -0.171 4.172 4.340 0.005 0.000 0.202 420 Q C 2.497 178.475 176.000 -0.036 0.000 0.978 420 Q CA 1.628 57.505 55.803 0.122 0.000 0.844 420 Q CB -1.142 27.718 28.738 0.203 0.000 0.898 420 Q HN 0.564 nan 8.270 nan 0.000 0.426 421 A N 0.655 123.538 122.820 0.105 0.000 2.067 421 A HA -0.158 4.165 4.320 0.005 0.000 0.219 421 A C 1.817 179.344 177.584 -0.094 0.000 1.158 421 A CA 1.095 53.159 52.037 0.045 0.000 0.661 421 A CB -0.228 18.882 19.000 0.185 0.000 0.801 421 A HN 0.370 nan 8.150 nan 0.000 0.452 422 Q N -0.893 118.838 119.800 -0.114 0.000 2.360 422 Q HA 0.037 4.380 4.340 0.005 0.000 0.202 422 Q C 1.423 177.286 176.000 -0.229 0.000 0.915 422 Q CA -0.047 55.661 55.803 -0.159 0.000 0.943 422 Q CB 0.203 28.871 28.738 -0.116 0.000 1.064 422 Q HN 0.549 nan 8.270 nan 0.000 0.511 423 Q N -0.531 119.101 119.800 -0.281 0.000 2.291 423 Q HA -0.066 4.276 4.340 0.005 0.000 0.205 423 Q C 1.767 177.652 176.000 -0.192 0.000 0.970 423 Q CA 1.258 56.876 55.803 -0.307 0.000 0.876 423 Q CB -0.042 28.524 28.738 -0.286 0.000 0.935 423 Q HN 0.449 nan 8.270 nan 0.000 0.455 424 G N -0.266 108.442 108.800 -0.154 0.000 2.813 424 G HA2 0.096 4.059 3.960 0.005 0.000 0.209 424 G HA3 0.096 4.059 3.960 0.005 0.000 0.209 424 G C 0.557 175.403 174.900 -0.090 0.000 1.150 424 G CA -0.228 44.806 45.100 -0.111 0.000 0.785 424 G HN 0.145 nan 8.290 nan 0.000 0.535 425 L N 1.022 122.186 121.223 -0.098 0.000 2.331 425 L HA 0.332 4.675 4.340 0.005 0.000 0.278 425 L C 1.871 178.708 176.870 -0.056 0.000 1.106 425 L CA -0.618 54.181 54.840 -0.068 0.000 0.824 425 L CB 1.531 43.551 42.059 -0.064 0.000 1.142 425 L HN 0.121 nan 8.230 nan 0.000 0.443 426 A N 2.408 125.207 122.820 -0.036 0.000 1.978 426 A HA -0.188 4.135 4.320 0.005 0.000 0.220 426 A C 1.443 179.016 177.584 -0.018 0.000 1.170 426 A CA 1.744 53.766 52.037 -0.024 0.000 0.636 426 A CB -0.402 18.590 19.000 -0.014 0.000 0.810 426 A HN 0.907 nan 8.150 nan 0.000 0.448 427 D N -1.054 119.338 120.400 -0.013 0.000 2.342 427 D HA 0.035 4.678 4.640 0.005 0.000 0.221 427 D C 1.226 177.523 176.300 -0.004 0.000 1.101 427 D CA 0.474 54.474 54.000 -0.001 0.000 0.837 427 D CB 0.001 40.809 40.800 0.014 0.000 0.938 427 D HN 0.286 nan 8.370 nan 0.000 0.508 428 K N 1.650 122.031 120.400 -0.031 0.000 2.074 428 K HA -0.097 4.226 4.320 0.005 0.000 0.209 428 K C -0.867 175.725 176.600 -0.014 0.000 1.048 428 K CA 1.389 57.649 56.287 -0.046 0.000 0.926 428 K CB -1.231 31.192 32.500 -0.129 0.000 0.713 428 K HN 0.124 nan 8.250 nan 0.000 0.444 429 P HA -0.152 nan 4.420 nan 0.000 0.215 429 P C 1.287 178.607 177.300 0.032 0.000 1.157 429 P CA 0.957 64.069 63.100 0.021 0.000 0.868 429 P CB -0.049 31.661 31.700 0.016 0.000 0.788 430 L N -0.693 120.546 121.223 0.026 0.000 2.046 430 L HA -0.134 4.209 4.340 0.005 0.000 0.208 430 L C 2.180 179.076 176.870 0.044 0.000 1.077 430 L CA 1.708 56.567 54.840 0.033 0.000 0.747 430 L CB -1.315 40.761 42.059 0.029 0.000 0.896 430 L HN -0.104 nan 8.230 nan 0.000 0.432 431 I N -0.461 120.138 120.570 0.048 0.000 2.226 431 I HA -0.285 3.888 4.170 0.005 0.000 0.245 431 I C 1.940 178.104 176.117 0.078 0.000 1.100 431 I CA 1.395 62.736 61.300 0.068 0.000 1.374 431 I CB -0.423 37.621 38.000 0.072 0.000 1.057 431 I HN 0.262 nan 8.210 nan 0.000 0.413 432 D N 0.559 121.006 120.400 0.078 0.000 2.178 432 D HA -0.184 4.459 4.640 0.005 0.000 0.202 432 D C 2.057 178.405 176.300 0.080 0.000 0.974 432 D CA 0.988 55.047 54.000 0.097 0.000 0.841 432 D CB -0.136 40.736 40.800 0.122 0.000 0.953 432 D HN 0.259 nan 8.370 nan 0.000 0.478 433 K N 0.941 121.379 120.400 0.063 0.000 2.057 433 K HA -0.128 4.195 4.320 0.005 0.000 0.207 433 K C 1.767 178.395 176.600 0.047 0.000 1.049 433 K CA 1.120 57.438 56.287 0.052 0.000 0.931 433 K CB 0.124 32.650 32.500 0.043 0.000 0.714 433 K HN 0.058 nan 8.250 nan 0.000 0.440 434 E N 0.425 120.650 120.200 0.043 0.000 2.153 434 E HA -0.166 4.187 4.350 0.005 0.000 0.194 434 E C 2.044 178.653 176.600 0.015 0.000 0.988 434 E CA 1.185 57.600 56.400 0.025 0.000 0.811 434 E CB -0.074 29.642 29.700 0.028 0.000 0.746 434 E HN 0.401 nan 8.360 nan 0.000 0.466 435 I N 0.788 121.389 120.570 0.051 0.000 2.252 435 I HA -0.172 4.001 4.170 0.005 0.000 0.245 435 I C 2.570 178.730 176.117 0.073 0.000 1.102 435 I CA 1.120 62.461 61.300 0.067 0.000 1.385 435 I CB -0.510 37.561 38.000 0.118 0.000 1.064 435 I HN 0.142 nan 8.210 nan 0.000 0.414 436 G N 0.383 109.229 108.800 0.076 0.000 2.422 436 G HA2 -0.225 3.738 3.960 0.005 0.000 0.218 436 G HA3 -0.225 3.738 3.960 0.005 0.000 0.218 436 G C 1.527 176.470 174.900 0.073 0.000 1.146 436 G CA 0.597 45.748 45.100 0.084 0.000 0.769 436 G HN 0.416 nan 8.290 nan 0.000 0.547 437 E N -0.385 119.840 120.200 0.043 0.000 2.072 437 E HA -0.054 4.299 4.350 0.005 0.000 0.191 437 E C 2.550 179.156 176.600 0.010 0.000 0.985 437 E CA 0.733 57.152 56.400 0.032 0.000 0.801 437 E CB -0.191 29.520 29.700 0.019 0.000 0.750 437 E HN 0.249 nan 8.360 nan 0.000 0.452 438 V N 1.244 121.126 119.914 -0.054 0.000 2.515 438 V HA -0.194 3.929 4.120 0.005 0.000 0.250 438 V C 1.915 178.012 176.094 0.004 0.000 1.058 438 V CA 1.352 63.550 62.300 -0.169 0.000 1.064 438 V CB -0.159 31.378 31.823 -0.476 0.000 0.675 438 V HN 0.244 nan 8.190 nan 0.000 0.461 439 L N -0.166 121.111 121.223 0.090 0.000 2.291 439 L HA 0.065 4.408 4.340 0.005 0.000 0.214 439 L C 2.223 179.182 176.870 0.149 0.000 1.120 439 L CA 1.247 56.165 54.840 0.129 0.000 0.799 439 L CB -0.464 41.715 42.059 0.200 0.000 0.925 439 L HN 0.404 nan 8.230 nan 0.000 0.446 440 A N -1.699 121.209 122.820 0.147 0.000 2.431 440 A HA 0.115 4.438 4.320 0.005 0.000 0.239 440 A C 0.991 178.621 177.584 0.076 0.000 1.230 440 A CA -0.044 52.068 52.037 0.125 0.000 0.928 440 A CB 0.030 19.090 19.000 0.099 0.000 1.006 440 A HN 0.181 nan 8.150 nan 0.000 0.520 441 T N -0.303 114.315 114.554 0.106 0.000 2.907 441 T HA 0.234 4.587 4.350 0.005 0.000 0.298 441 T C 1.222 176.057 174.700 0.226 0.000 1.017 441 T CA 0.147 62.367 62.100 0.200 0.000 1.118 441 T CB 0.233 69.195 68.868 0.158 0.000 0.948 441 T HN 0.595 nan 8.240 nan 0.000 0.531 442 H N 1.947 121.025 119.070 0.012 0.000 2.462 442 H HA 0.108 4.667 4.556 0.005 0.000 0.292 442 H C 0.422 175.743 175.328 -0.012 0.000 1.049 442 H CA -0.130 55.925 56.048 0.012 0.000 1.334 442 H CB 0.275 30.048 29.762 0.020 0.000 1.404 442 H HN 0.407 nan 8.280 nan 0.000 0.544 443 D N 1.243 121.680 120.400 0.061 0.000 2.373 443 D HA -0.016 4.627 4.640 0.005 0.000 0.227 443 D C 0.972 177.247 176.300 -0.041 0.000 1.091 443 D CA -0.275 53.689 54.000 -0.060 0.000 0.840 443 D CB 1.662 42.364 40.800 -0.164 0.000 1.060 443 D HN 0.155 nan 8.370 nan 0.000 0.502 444 E N 2.216 122.396 120.200 -0.032 0.000 2.110 444 E HA -0.157 4.196 4.350 0.005 0.000 0.193 444 E C 1.327 177.920 176.600 -0.011 0.000 0.988 444 E CA 1.667 58.049 56.400 -0.031 0.000 0.804 444 E CB -0.041 29.662 29.700 0.004 0.000 0.745 444 E HN 0.493 nan 8.360 nan 0.000 0.458 445 T N 0.157 114.705 114.554 -0.009 0.000 2.684 445 T HA -0.214 4.139 4.350 0.005 0.000 0.267 445 T C 1.724 176.421 174.700 -0.005 0.000 1.036 445 T CA 1.645 63.746 62.100 0.002 0.000 1.148 445 T CB -0.336 68.528 68.868 -0.006 0.000 0.863 445 T HN 0.190 nan 8.240 nan 0.000 0.436 446 Q N 1.070 120.852 119.800 -0.029 0.000 2.123 446 Q HA 0.050 4.393 4.340 0.005 0.000 0.199 446 Q C 2.248 178.211 176.000 -0.061 0.000 0.966 446 Q CA 1.361 57.143 55.803 -0.034 0.000 0.845 446 Q CB -0.259 28.456 28.738 -0.039 0.000 0.907 446 Q HN 0.424 nan 8.270 nan 0.000 0.439 447 R N -0.258 120.185 120.500 -0.095 0.000 2.094 447 R HA -0.231 4.112 4.340 0.005 0.000 0.239 447 R C 2.211 178.435 176.300 -0.128 0.000 1.137 447 R CA 2.218 58.195 56.100 -0.204 0.000 0.943 447 R CB -0.159 29.963 30.300 -0.297 0.000 0.850 447 R HN 0.433 nan 8.270 nan 0.000 0.433 448 Q N -0.701 119.111 119.800 0.020 0.000 2.124 448 Q HA -0.112 4.231 4.340 0.005 0.000 0.202 448 Q C 2.111 178.184 176.000 0.122 0.000 0.977 448 Q CA 1.519 57.420 55.803 0.162 0.000 0.850 448 Q CB -0.070 28.778 28.738 0.183 0.000 0.901 448 Q HN 0.466 nan 8.270 nan 0.000 0.429 449 A N 0.654 123.505 122.820 0.053 0.000 1.930 449 A HA -0.130 4.193 4.320 0.005 0.000 0.217 449 A C 2.015 179.622 177.584 0.037 0.000 1.175 449 A CA 0.989 53.054 52.037 0.047 0.000 0.627 449 A CB -0.498 18.517 19.000 0.024 0.000 0.815 449 A HN 0.275 nan 8.150 nan 0.000 0.443 450 L N -2.370 118.841 121.223 -0.020 0.000 2.109 450 L HA -0.143 4.200 4.340 0.005 0.000 0.207 450 L C 2.515 179.375 176.870 -0.017 0.000 1.086 450 L CA 1.186 55.994 54.840 -0.054 0.000 0.760 450 L CB -0.527 41.441 42.059 -0.151 0.000 0.910 450 L HN 0.494 nan 8.230 nan 0.000 0.437 451 Y N -0.262 120.052 120.300 0.025 0.000 2.181 451 Y HA -0.277 4.277 4.550 0.005 0.000 0.288 451 Y C 2.925 178.879 175.900 0.091 0.000 1.146 451 Y CA 1.137 59.272 58.100 0.057 0.000 1.164 451 Y CB -0.097 38.384 38.460 0.035 0.000 0.982 451 Y HN 0.084 nan 8.280 nan 0.000 0.515 452 R N 0.619 121.259 120.500 0.234 0.000 2.083 452 R HA -0.230 4.113 4.340 0.005 0.000 0.237 452 R C 1.781 178.168 176.300 0.145 0.000 1.137 452 R CA 2.298 58.499 56.100 0.169 0.000 0.951 452 R CB -0.488 29.886 30.300 0.123 0.000 0.851 452 R HN 0.306 nan 8.270 nan 0.000 0.434 453 D N -0.172 120.298 120.400 0.116 0.000 2.117 453 D HA -0.140 4.503 4.640 0.005 0.000 0.197 453 D C 1.909 178.284 176.300 0.124 0.000 0.987 453 D CA 1.581 55.642 54.000 0.101 0.000 0.829 453 D CB 0.021 40.864 40.800 0.071 0.000 0.961 453 D HN 0.323 nan 8.370 nan 0.000 0.460 454 I N -0.053 120.604 120.570 0.145 0.000 2.142 454 I HA -0.238 3.935 4.170 0.005 0.000 0.240 454 I C 2.298 178.546 176.117 0.219 0.000 1.078 454 I CA 0.791 62.197 61.300 0.176 0.000 1.343 454 I CB -0.214 37.908 38.000 0.203 0.000 1.046 454 I HN 0.112 nan 8.210 nan 0.000 0.405 455 L N -0.256 121.118 121.223 0.252 0.000 2.156 455 L HA -0.143 4.200 4.340 0.005 0.000 0.208 455 L C 2.529 179.533 176.870 0.223 0.000 1.095 455 L CA 1.248 56.247 54.840 0.265 0.000 0.770 455 L CB -0.803 41.422 42.059 0.277 0.000 0.914 455 L HN 0.262 nan 8.230 nan 0.000 0.439 456 T N -0.823 113.840 114.554 0.182 0.000 2.857 456 T HA -0.094 4.259 4.350 0.005 0.000 0.266 456 T C 2.029 176.837 174.700 0.179 0.000 1.048 456 T CA 0.856 63.059 62.100 0.172 0.000 1.139 456 T CB -0.059 68.885 68.868 0.126 0.000 0.874 456 T HN 0.260 nan 8.240 nan 0.000 0.455 457 R N 0.726 121.315 120.500 0.148 0.000 2.083 457 R HA -0.000 4.343 4.340 0.005 0.000 0.237 457 R C 2.424 178.802 176.300 0.130 0.000 1.137 457 R CA 1.225 57.397 56.100 0.119 0.000 0.951 457 R CB -0.657 29.702 30.300 0.098 0.000 0.851 457 R HN 0.345 nan 8.270 nan 0.000 0.434 458 L N -0.856 120.472 121.223 0.176 0.000 2.083 458 L HA -0.210 4.133 4.340 0.005 0.000 0.209 458 L C 2.510 179.496 176.870 0.194 0.000 1.083 458 L CA 1.421 56.379 54.840 0.197 0.000 0.752 458 L CB -0.564 41.678 42.059 0.305 0.000 0.899 458 L HN 0.264 nan 8.230 nan 0.000 0.433 459 H N 0.354 119.498 119.070 0.123 0.000 2.293 459 H HA -0.175 4.384 4.556 0.005 0.000 0.300 459 H C 1.882 177.240 175.328 0.050 0.000 1.082 459 H CA 1.965 58.065 56.048 0.087 0.000 1.308 459 H CB 0.050 29.860 29.762 0.081 0.000 1.375 459 H HN 0.203 nan 8.280 nan 0.000 0.495 460 D N 0.124 120.575 120.400 0.085 0.000 2.219 460 D HA -0.094 4.549 4.640 0.005 0.000 0.205 460 D C 1.374 177.654 176.300 -0.033 0.000 0.970 460 D CA 0.947 54.953 54.000 0.010 0.000 0.851 460 D CB -0.121 40.721 40.800 0.070 0.000 0.943 460 D HN 0.596 nan 8.370 nan 0.000 0.488 461 E N -0.071 120.119 120.200 -0.017 0.000 2.489 461 E HA 0.265 4.618 4.350 0.005 0.000 0.193 461 E C 0.454 177.008 176.600 -0.077 0.000 1.057 461 E CA 0.159 56.538 56.400 -0.035 0.000 0.866 461 E CB 0.243 29.931 29.700 -0.020 0.000 0.916 461 E HN 0.116 nan 8.360 nan 0.000 0.500 462 A N 0.419 123.174 122.820 -0.109 0.000 2.640 462 A HA -0.216 4.107 4.320 0.005 0.000 0.300 462 A C 1.344 178.837 177.584 -0.151 0.000 1.499 462 A CA 0.536 52.488 52.037 -0.142 0.000 0.759 462 A CB -2.288 16.628 19.000 -0.140 0.000 1.048 462 A HN 0.218 nan 8.150 nan 0.000 0.450 463 V N -1.827 117.973 119.914 -0.191 0.000 2.548 463 V HA -0.065 4.058 4.120 0.005 0.000 0.249 463 V C 1.168 176.895 176.094 -0.611 0.000 1.055 463 V CA 1.962 64.020 62.300 -0.403 0.000 1.065 463 V CB -0.575 30.926 31.823 -0.537 0.000 0.681 463 V HN 0.665 nan 8.190 nan 0.000 0.462 464 Y N -1.544 118.746 120.300 -0.018 0.000 2.567 464 Y HA 0.655 5.208 4.550 0.005 0.000 0.333 464 Y C -0.200 175.660 175.900 -0.066 0.000 1.106 464 Y CA -1.094 56.991 58.100 -0.025 0.000 1.157 464 Y CB 1.665 40.110 38.460 -0.024 0.000 1.277 464 Y HN -0.156 nan 8.280 nan 0.000 0.490 465 L N 4.339 125.616 121.223 0.091 0.000 2.366 465 L HA 0.511 4.854 4.340 0.005 0.000 0.266 465 L C -2.866 173.999 176.870 -0.007 0.000 1.010 465 L CA -2.045 52.794 54.840 -0.002 0.000 0.879 465 L CB 1.395 43.428 42.059 -0.044 0.000 1.228 465 L HN 0.348 nan 8.230 nan 0.000 0.439 466 P HA 0.204 nan 4.420 nan 0.000 0.271 466 P C 0.247 177.463 177.300 -0.139 0.000 1.220 466 P CA 0.178 63.217 63.100 -0.102 0.000 0.768 466 P CB 1.334 32.967 31.700 -0.111 0.000 0.848 467 I N 0.689 121.160 120.570 -0.164 0.000 3.132 467 I HA 0.071 4.244 4.170 0.005 0.000 0.255 467 I C 0.788 176.759 176.117 -0.243 0.000 1.118 467 I CA 0.720 61.930 61.300 -0.150 0.000 1.463 467 I CB 0.221 38.179 38.000 -0.070 0.000 1.356 467 I HN 0.392 nan 8.210 nan 0.000 0.463 468 S N -1.327 114.193 115.700 -0.299 0.000 2.588 468 S HA 0.509 4.982 4.470 0.005 0.000 0.269 468 S C -1.526 172.801 174.600 -0.456 0.000 1.157 468 S CA -0.737 57.230 58.200 -0.389 0.000 0.824 468 S CB 1.313 64.390 63.200 -0.206 0.000 1.126 468 S HN 0.038 nan 8.310 nan 0.000 0.464 469 Y N 1.461 121.718 120.300 -0.071 0.000 2.328 469 Y HA 0.629 5.181 4.550 0.004 0.000 0.337 469 Y C 0.359 176.210 175.900 -0.082 0.000 1.008 469 Y CA -1.317 56.737 58.100 -0.078 0.000 1.129 469 Y CB 0.686 39.108 38.460 -0.062 0.000 1.185 469 Y HN 0.796 nan 8.280 nan 0.000 0.476 470 I N -0.822 119.775 120.570 0.044 0.000 2.707 470 I HA 0.813 4.986 4.170 0.005 0.000 0.309 470 I C -0.093 175.990 176.117 -0.056 0.000 1.001 470 I CA -0.593 60.685 61.300 -0.037 0.000 1.129 470 I CB 1.852 39.806 38.000 -0.075 0.000 1.308 470 I HN 0.318 nan 8.210 nan 0.000 0.466 471 S N 3.515 119.148 115.700 -0.112 0.000 2.704 471 S HA 0.658 5.131 4.470 0.005 0.000 0.305 471 S C -0.305 174.165 174.600 -0.216 0.000 1.107 471 S CA -0.659 57.444 58.200 -0.163 0.000 0.993 471 S CB 1.347 64.444 63.200 -0.172 0.000 1.110 471 S HN 0.738 nan 8.310 nan 0.000 0.534 472 M N 2.065 121.491 119.600 -0.290 0.000 2.242 472 M HA 0.458 4.941 4.480 0.005 0.000 0.344 472 M C -0.991 175.106 176.300 -0.339 0.000 1.140 472 M CA 0.492 55.590 55.300 -0.337 0.000 1.160 472 M CB 0.027 32.363 32.600 -0.440 0.000 1.491 472 M HN 0.618 nan 8.290 nan 0.000 0.459 473 M N 3.298 122.696 119.600 -0.337 0.000 2.572 473 M HA 0.774 5.257 4.480 0.005 0.000 0.299 473 M C -1.369 174.807 176.300 -0.207 0.000 1.205 473 M CA -1.025 54.093 55.300 -0.304 0.000 0.876 473 M CB 2.025 34.297 32.600 -0.547 0.000 1.728 473 M HN 0.332 nan 8.290 nan 0.000 0.458 474 V N 1.751 121.653 119.914 -0.020 0.000 2.841 474 V HA 0.707 4.830 4.120 0.005 0.000 0.310 474 V C -1.058 175.081 176.094 0.074 0.000 1.090 474 V CA -0.738 61.569 62.300 0.012 0.000 0.930 474 V CB 2.631 34.479 31.823 0.042 0.000 1.014 474 V HN 0.721 nan 8.190 nan 0.000 0.425 475 V N 3.300 123.184 119.914 -0.051 0.000 2.588 475 V HA 0.857 4.979 4.120 0.005 0.000 0.304 475 V C -0.302 175.564 176.094 -0.381 0.000 1.042 475 V CA -0.303 61.808 62.300 -0.315 0.000 0.877 475 V CB 2.071 33.574 31.823 -0.534 0.000 0.996 475 V HN 1.069 nan 8.190 nan 0.000 0.425 476 S N 3.223 118.801 115.700 -0.202 0.000 2.579 476 S HA 0.632 5.105 4.470 0.005 0.000 0.272 476 S C -1.087 173.739 174.600 0.378 0.000 1.141 476 S CA -1.235 57.051 58.200 0.143 0.000 0.843 476 S CB 1.810 65.123 63.200 0.188 0.000 1.122 476 S HN 0.534 nan 8.310 nan 0.000 0.468 477 K N 1.389 122.035 120.400 0.409 0.000 2.401 477 K HA 0.221 4.544 4.320 0.005 0.000 0.278 477 K C -1.862 174.832 176.600 0.157 0.000 1.018 477 K CA -1.826 54.629 56.287 0.280 0.000 0.981 477 K CB 0.297 32.881 32.500 0.140 0.000 0.933 477 K HN 0.343 nan 8.250 nan 0.000 0.477 478 P HA -0.268 nan 4.420 nan 0.000 0.217 478 P C 0.807 178.091 177.300 -0.027 0.000 1.148 478 P CA 1.304 64.417 63.100 0.022 0.000 0.828 478 P CB 0.093 31.804 31.700 0.018 0.000 0.783 479 E N 0.051 120.251 120.200 -0.001 0.000 2.267 479 E HA -0.158 4.195 4.350 0.005 0.000 0.197 479 E C 1.578 178.169 176.600 -0.016 0.000 0.998 479 E CA 0.890 57.282 56.400 -0.014 0.000 0.830 479 E CB -1.104 28.593 29.700 -0.005 0.000 0.751 479 E HN 0.278 nan 8.360 nan 0.000 0.491 480 L N 0.663 121.884 121.223 -0.003 0.000 2.478 480 L HA 0.106 4.449 4.340 0.005 0.000 0.223 480 L C 1.363 178.210 176.870 -0.039 0.000 1.140 480 L CA 0.484 55.324 54.840 -0.001 0.000 0.842 480 L CB -0.772 41.310 42.059 0.037 0.000 0.953 480 L HN 0.434 nan 8.230 nan 0.000 0.452 481 G N 0.640 109.378 108.800 -0.104 0.000 2.681 481 G HA2 -0.332 3.631 3.960 0.005 0.000 0.220 481 G HA3 -0.332 3.631 3.960 0.005 0.000 0.220 481 G C -0.310 174.455 174.900 -0.225 0.000 1.353 481 G CA -0.164 44.840 45.100 -0.161 0.000 0.872 481 G HN 0.383 nan 8.290 nan 0.000 0.557 482 N N 0.012 118.613 118.700 -0.166 0.000 2.483 482 N HA 0.368 5.111 4.740 0.005 0.000 0.264 482 N C 0.371 175.857 175.510 -0.041 0.000 1.197 482 N CA -0.255 52.752 53.050 -0.072 0.000 0.927 482 N CB 0.194 38.662 38.487 -0.033 0.000 1.065 482 N HN 0.548 nan 8.380 nan 0.000 0.461 483 I N 5.048 125.610 120.570 -0.013 0.000 2.336 483 I HA 0.359 4.532 4.170 0.005 0.000 0.292 483 I C -2.007 173.970 176.117 -0.234 0.000 0.991 483 I CA -2.292 58.973 61.300 -0.059 0.000 1.227 483 I CB 0.847 38.866 38.000 0.032 0.000 1.366 483 I HN 0.527 nan 8.210 nan 0.000 0.466 484 P HA 0.336 nan 4.420 nan 0.000 0.278 484 P C -1.372 175.764 177.300 -0.272 0.000 1.258 484 P CA -0.307 62.631 63.100 -0.270 0.000 0.811 484 P CB 0.707 32.349 31.700 -0.097 0.000 1.063 485 Y N -0.659 119.713 120.300 0.120 0.000 2.420 485 Y HA 0.547 5.099 4.550 0.004 0.000 0.334 485 Y C 0.997 176.960 175.900 0.105 0.000 1.094 485 Y CA -1.263 56.936 58.100 0.164 0.000 1.126 485 Y CB 1.251 39.777 38.460 0.110 0.000 1.217 485 Y HN 0.361 nan 8.280 nan 0.000 0.462 486 A N 3.398 126.383 122.820 0.275 0.000 2.371 486 A HA 0.311 4.634 4.320 0.005 0.000 0.257 486 A C -1.693 176.007 177.584 0.193 0.000 1.089 486 A CA -1.265 50.871 52.037 0.166 0.000 0.794 486 A CB 0.083 19.145 19.000 0.104 0.000 1.029 486 A HN 0.669 nan 8.150 nan 0.000 0.488 487 P HA -0.064 nan 4.420 nan 0.000 0.215 487 P C 0.070 177.561 177.300 0.319 0.000 1.153 487 P CA 0.973 64.208 63.100 0.225 0.000 0.853 487 P CB -0.034 31.766 31.700 0.166 0.000 0.788 488 I N -0.179 120.549 120.570 0.263 0.000 2.379 488 I HA 0.093 4.266 4.170 0.005 0.000 0.290 488 I C 1.569 177.794 176.117 0.179 0.000 1.063 488 I CA -0.479 60.927 61.300 0.178 0.000 1.351 488 I CB 1.221 39.288 38.000 0.112 0.000 1.410 488 I HN -0.066 nan 8.210 nan 0.000 0.505 489 A N 4.715 127.646 122.820 0.186 0.000 1.986 489 A HA -0.201 4.122 4.320 0.005 0.000 0.220 489 A C 2.085 179.782 177.584 0.188 0.000 1.171 489 A CA 2.393 54.536 52.037 0.177 0.000 0.640 489 A CB -0.802 18.294 19.000 0.160 0.000 0.811 489 A HN 0.813 nan 8.150 nan 0.000 0.451 490 T N -2.264 112.409 114.554 0.199 0.000 3.129 490 T HA 0.209 4.562 4.350 0.005 0.000 0.251 490 T C 0.390 175.189 174.700 0.166 0.000 1.117 490 T CA 0.145 62.356 62.100 0.185 0.000 1.034 490 T CB -0.094 68.873 68.868 0.165 0.000 0.968 490 T HN 0.554 nan 8.240 nan 0.000 0.526 491 E N 0.618 120.901 120.200 0.138 0.000 2.227 491 E HA 0.627 4.980 4.350 0.005 0.000 0.268 491 E C -0.793 175.789 176.600 -0.030 0.000 0.990 491 E CA -0.823 55.623 56.400 0.076 0.000 0.856 491 E CB 1.742 31.482 29.700 0.068 0.000 1.159 491 E HN 0.347 nan 8.360 nan 0.000 0.401 492 I N 2.919 123.360 120.570 -0.214 0.000 2.447 492 I HA 0.221 4.394 4.170 0.005 0.000 0.287 492 I C -2.199 173.512 176.117 -0.675 0.000 1.023 492 I CA -2.050 58.810 61.300 -0.734 0.000 1.083 492 I CB 2.208 39.498 38.000 -1.184 0.000 1.245 492 I HN 0.232 nan 8.210 nan 0.000 0.434 493 P HA 0.208 nan 4.420 nan 0.000 0.209 493 P C 0.549 177.742 177.300 -0.178 0.000 1.843 493 P CA -0.246 62.719 63.100 -0.226 0.000 0.985 493 P CB -0.236 31.402 31.700 -0.104 0.000 1.904 494 F N 1.718 121.631 119.950 -0.060 0.000 2.250 494 F HA -0.182 4.348 4.527 0.005 0.000 0.301 494 F C 2.382 178.327 175.800 0.242 0.000 1.077 494 F CA 1.025 59.002 58.000 -0.037 0.000 1.348 494 F CB -0.304 38.498 39.000 -0.330 0.000 1.040 494 F HN 0.190 nan 8.300 nan 0.000 0.509 495 E N 0.219 120.722 120.200 0.505 0.000 2.482 495 E HA -0.153 4.200 4.350 0.005 0.000 0.196 495 E C 1.183 177.886 176.600 0.171 0.000 1.047 495 E CA 0.790 57.403 56.400 0.355 0.000 0.869 495 E CB -0.364 29.422 29.700 0.143 0.000 0.836 495 E HN 0.415 nan 8.360 nan 0.000 0.520 496 Q N 0.386 120.264 119.800 0.131 0.000 2.282 496 Q HA 0.304 4.647 4.340 0.005 0.000 0.206 496 Q C 0.451 176.483 176.000 0.052 0.000 0.878 496 Q CA -0.065 55.777 55.803 0.066 0.000 0.944 496 Q CB 0.769 29.526 28.738 0.032 0.000 1.100 496 Q HN 0.365 nan 8.270 nan 0.000 0.509 497 I N 2.046 122.667 120.570 0.084 0.000 2.294 497 I HA 0.079 4.252 4.170 0.005 0.000 0.295 497 I C 0.120 176.279 176.117 0.069 0.000 1.098 497 I CA 0.229 61.568 61.300 0.064 0.000 1.277 497 I CB 0.284 38.335 38.000 0.086 0.000 1.434 497 I HN -0.287 nan 8.210 nan 0.000 0.498 498 K N 6.876 127.300 120.400 0.039 0.000 2.877 498 K HA 0.315 4.638 4.320 0.005 0.000 0.176 498 K C -2.004 174.607 176.600 0.017 0.000 1.075 498 K CA -1.304 55.003 56.287 0.032 0.000 0.939 498 K CB 0.341 32.857 32.500 0.026 0.000 1.237 498 K HN 0.402 nan 8.250 nan 0.000 0.607 499 P HA 0.000 nan 4.420 nan 0.000 0.216 499 P CA 0.000 63.100 63.100 0.001 0.000 0.800 499 P CB 0.000 31.703 31.700 0.006 0.000 0.726