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 3mvy_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 0.000 177.302 177.300 0.004 0.000 1.155 3 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 3 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 4 D N 1.205 121.611 120.400 0.010 0.000 2.587 4 D HA 0.238 4.880 4.640 0.004 0.000 0.233 4 D C -0.220 176.096 176.300 0.026 0.000 1.213 4 D CA 0.020 54.034 54.000 0.023 0.000 0.827 4 D CB 0.154 40.971 40.800 0.028 0.000 1.006 4 D HN 0.385 nan 8.370 nan 0.000 0.490 5 E N 0.618 120.822 120.200 0.006 0.000 2.234 5 E HA 0.464 4.817 4.350 0.004 0.000 0.266 5 E C -0.234 176.343 176.600 -0.037 0.000 0.877 5 E CA -0.873 55.520 56.400 -0.011 0.000 0.758 5 E CB 2.479 32.169 29.700 -0.017 0.000 1.170 5 E HN 0.304 nan 8.360 nan 0.000 0.415 6 I N -1.034 119.489 120.570 -0.078 0.000 2.603 6 I HA 0.637 4.809 4.170 0.004 0.000 0.300 6 I C -0.677 175.334 176.117 -0.176 0.000 1.017 6 I CA -0.665 60.572 61.300 -0.104 0.000 1.098 6 I CB 2.231 40.177 38.000 -0.090 0.000 1.279 6 I HN 0.237 nan 8.210 nan 0.000 0.437 7 T N 3.533 118.004 114.554 -0.138 0.000 2.792 7 T HA 0.478 4.830 4.350 0.004 0.000 0.280 7 T C -0.079 174.537 174.700 -0.139 0.000 0.990 7 T CA -0.343 61.664 62.100 -0.155 0.000 0.960 7 T CB 1.812 70.632 68.868 -0.081 0.000 0.939 7 T HN 0.871 nan 8.240 nan 0.000 0.439 8 T N 1.138 115.547 114.554 -0.241 0.000 2.572 8 T HA 0.895 5.248 4.350 0.004 0.000 0.244 8 T C -1.364 173.347 174.700 0.019 0.000 0.860 8 T CA -0.203 61.819 62.100 -0.131 0.000 1.125 8 T CB 1.127 69.875 68.868 -0.200 0.000 1.491 8 T HN 0.845 nan 8.240 nan 0.000 0.532 9 A N -0.275 122.650 122.820 0.176 0.000 2.609 9 A HA 0.722 5.045 4.320 0.004 0.000 0.291 9 A C -2.111 175.802 177.584 0.548 0.000 1.096 9 A CA -0.709 51.516 52.037 0.312 0.000 0.684 9 A CB 1.302 20.422 19.000 0.199 0.000 1.282 9 A HN 0.736 nan 8.150 nan 0.000 0.412 10 W N 0.737 122.172 121.300 0.225 0.000 3.571 10 W HA 0.382 5.045 4.660 0.004 0.000 0.294 10 W C -2.778 173.826 176.519 0.142 0.000 1.257 10 W CA -1.468 55.995 57.345 0.196 0.000 1.206 10 W CB 2.195 31.835 29.460 0.300 0.000 1.325 10 W HN 0.522 nan 8.180 nan 0.000 0.546 11 P HA -0.106 nan 4.420 nan 0.000 0.223 11 P C 0.415 177.716 177.300 0.000 0.000 1.151 11 P CA 1.373 64.377 63.100 -0.160 0.000 0.787 11 P CB 0.314 31.831 31.700 -0.304 0.000 0.788 12 V N -4.835 115.161 119.914 0.137 0.000 3.164 12 V HA 0.499 4.622 4.120 0.004 0.000 0.313 12 V C -0.233 176.033 176.094 0.286 0.000 1.188 12 V CA -1.529 60.885 62.300 0.190 0.000 1.058 12 V CB 0.983 32.894 31.823 0.147 0.000 1.110 12 V HN -0.282 nan 8.190 nan 0.000 0.453 13 N N -0.239 118.555 118.700 0.157 0.000 2.399 13 N HA 0.347 5.090 4.740 0.004 0.000 0.250 13 N C 1.170 176.718 175.510 0.063 0.000 1.272 13 N CA 0.229 53.340 53.050 0.102 0.000 0.928 13 N CB 1.247 39.743 38.487 0.014 0.000 1.158 13 N HN 0.838 nan 8.380 nan 0.000 0.463 14 V N -1.661 118.218 119.914 -0.059 0.000 2.913 14 V HA 0.223 4.346 4.120 0.004 0.000 0.260 14 V C 1.059 177.047 176.094 -0.176 0.000 1.098 14 V CA 0.938 63.102 62.300 -0.226 0.000 1.121 14 V CB -1.740 29.903 31.823 -0.300 0.000 0.714 14 V HN 0.907 nan 8.190 nan 0.000 0.487 15 G N 0.602 109.338 108.800 -0.106 0.000 2.660 15 G HA2 -0.122 3.841 3.960 0.004 0.000 0.247 15 G HA3 -0.122 3.841 3.960 0.004 0.000 0.247 15 G C -1.524 173.316 174.900 -0.101 0.000 1.328 15 G CA -0.127 44.916 45.100 -0.094 0.000 0.884 15 G HN 0.331 nan 8.290 nan 0.000 0.531 16 P HA 0.168 nan 4.420 nan 0.000 0.231 16 P C 1.153 178.415 177.300 -0.064 0.000 1.168 16 P CA 1.226 64.279 63.100 -0.079 0.000 0.779 16 P CB 0.032 31.690 31.700 -0.069 0.000 0.844 17 L N -1.870 119.317 121.223 -0.062 0.000 3.610 17 L HA -0.147 4.196 4.340 0.004 0.000 0.425 17 L C 0.164 177.062 176.870 0.047 0.000 1.254 17 L CA -0.302 54.548 54.840 0.016 0.000 0.874 17 L CB -2.614 39.467 42.059 0.037 0.000 1.932 17 L HN 0.192 nan 8.230 nan 0.000 0.790 18 N N 2.751 121.395 118.700 -0.093 0.000 2.438 18 N HA 0.136 4.879 4.740 0.004 0.000 0.267 18 N C -0.896 174.383 175.510 -0.384 0.000 1.222 18 N CA -1.347 51.569 53.050 -0.223 0.000 0.930 18 N CB 1.172 39.538 38.487 -0.200 0.000 1.083 18 N HN 0.099 nan 8.380 nan 0.000 0.476 19 P HA -0.082 nan 4.420 nan 0.000 0.225 19 P C -0.092 176.836 177.300 -0.620 0.000 1.148 19 P CA 1.461 63.972 63.100 -0.981 0.000 0.779 19 P CB 0.067 30.740 31.700 -1.712 0.000 0.780 20 H N -2.387 116.416 119.070 -0.445 0.000 2.755 20 H HA 0.320 4.879 4.556 0.004 0.000 0.273 20 H C 0.968 176.098 175.328 -0.331 0.000 1.055 20 H CA -0.581 55.229 56.048 -0.398 0.000 1.191 20 H CB 0.321 29.880 29.762 -0.337 0.000 1.536 20 H HN 0.065 nan 8.280 nan 0.000 0.529 21 L N -0.533 120.510 121.223 -0.300 0.000 2.267 21 L HA 0.390 4.732 4.340 0.004 0.000 0.264 21 L C -0.514 176.023 176.870 -0.555 0.000 1.021 21 L CA -1.118 53.533 54.840 -0.315 0.000 0.861 21 L CB 1.078 43.065 42.059 -0.120 0.000 1.443 21 L HN 0.068 nan 8.230 nan 0.000 0.475 22 Y N -1.362 118.912 120.300 -0.044 0.000 3.203 22 Y HA 0.251 4.803 4.550 0.004 0.000 0.326 22 Y C 0.774 176.619 175.900 -0.091 0.000 1.438 22 Y CA -0.432 57.626 58.100 -0.070 0.000 0.937 22 Y CB 0.102 38.517 38.460 -0.074 0.000 1.296 22 Y HN 0.373 nan 8.280 nan 0.000 0.766 23 T N 3.501 118.107 114.554 0.086 0.000 2.939 23 T HA -0.011 4.341 4.350 0.004 0.000 0.312 23 T C -1.621 173.061 174.700 -0.030 0.000 1.064 23 T CA -0.826 61.267 62.100 -0.012 0.000 1.136 23 T CB 0.132 68.961 68.868 -0.065 0.000 1.035 23 T HN 0.372 nan 8.240 nan 0.000 0.538 24 P HA 0.067 nan 4.420 nan 0.000 0.245 24 P C -0.239 177.032 177.300 -0.048 0.000 1.212 24 P CA -0.031 63.045 63.100 -0.039 0.000 0.774 24 P CB -0.163 31.513 31.700 -0.041 0.000 0.999 25 N N 1.121 119.779 118.700 -0.071 0.000 2.458 25 N HA 0.055 4.797 4.740 0.004 0.000 0.258 25 N C 0.252 175.689 175.510 -0.122 0.000 1.219 25 N CA 0.278 53.259 53.050 -0.115 0.000 0.902 25 N CB 0.155 38.558 38.487 -0.140 0.000 1.076 25 N HN 0.035 nan 8.380 nan 0.000 0.455 26 Q N 2.023 121.691 119.800 -0.220 0.000 2.241 26 Q HA 0.236 4.579 4.340 0.004 0.000 0.254 26 Q C 0.794 176.552 176.000 -0.403 0.000 0.917 26 Q CA -0.223 55.405 55.803 -0.292 0.000 0.919 26 Q CB 1.569 30.000 28.738 -0.512 0.000 1.237 26 Q HN 0.677 nan 8.270 nan 0.000 0.434 27 M N 1.404 120.873 119.600 -0.219 0.000 2.132 27 M HA -0.125 4.357 4.480 0.004 0.000 0.263 27 M C 1.767 177.958 176.300 -0.182 0.000 1.065 27 M CA 1.711 56.930 55.300 -0.135 0.000 1.122 27 M CB -0.572 32.023 32.600 -0.008 0.000 1.365 27 M HN 0.631 nan 8.290 nan 0.000 0.411 28 F N 0.854 120.685 119.950 -0.199 0.000 2.171 28 F HA 0.071 4.602 4.527 0.006 0.000 0.300 28 F C 2.342 177.988 175.800 -0.256 0.000 1.090 28 F CA 1.015 58.870 58.000 -0.242 0.000 1.293 28 F CB -0.945 37.821 39.000 -0.390 0.000 1.013 28 F HN 0.002 nan 8.300 nan 0.000 0.486 29 A N 0.482 122.495 122.820 -1.345 0.000 1.898 29 A HA -0.112 4.211 4.320 0.004 0.000 0.214 29 A C 2.246 179.633 177.584 -0.328 0.000 1.183 29 A CA 1.279 52.776 52.037 -0.901 0.000 0.622 29 A CB -0.906 17.489 19.000 -1.009 0.000 0.824 29 A HN 0.567 nan 8.150 nan 0.000 0.444 30 Q N -0.264 119.384 119.800 -0.252 0.000 2.135 30 Q HA -0.132 4.211 4.340 0.004 0.000 0.204 30 Q C 2.186 178.245 176.000 0.098 0.000 0.981 30 Q CA 1.811 57.629 55.803 0.025 0.000 0.856 30 Q CB -0.161 28.580 28.738 0.004 0.000 0.902 30 Q HN 0.597 nan 8.270 nan 0.000 0.425 31 S N -0.216 115.494 115.700 0.017 0.000 2.489 31 S HA 0.037 4.510 4.470 0.004 0.000 0.228 31 S C 1.648 176.316 174.600 0.114 0.000 0.995 31 S CA 0.496 58.747 58.200 0.085 0.000 0.934 31 S CB 0.071 63.314 63.200 0.072 0.000 0.771 31 S HN 0.317 nan 8.310 nan 0.000 0.522 32 M N -0.041 119.604 119.600 0.076 0.000 2.288 32 M HA 0.016 4.499 4.480 0.004 0.000 0.266 32 M C 1.718 178.129 176.300 0.185 0.000 1.072 32 M CA 1.065 56.481 55.300 0.195 0.000 1.132 32 M CB -0.088 32.490 32.600 -0.036 0.000 1.386 32 M HN 0.143 nan 8.290 nan 0.000 0.432 33 V N -1.756 118.159 119.914 0.002 0.000 2.795 33 V HA 0.002 4.125 4.120 0.004 0.000 0.243 33 V C 0.167 176.059 176.094 -0.337 0.000 1.069 33 V CA 0.681 62.843 62.300 -0.229 0.000 1.089 33 V CB -0.043 31.493 31.823 -0.477 0.000 0.756 33 V HN 0.168 nan 8.190 nan 0.000 0.471 34 Y N 0.136 120.523 120.300 0.145 0.000 2.496 34 Y HA 0.672 5.225 4.550 0.004 0.000 0.331 34 Y C 0.221 176.239 175.900 0.197 0.000 1.140 34 Y CA -1.348 56.845 58.100 0.156 0.000 1.166 34 Y CB 1.035 39.533 38.460 0.064 0.000 1.249 34 Y HN 0.084 nan 8.280 nan 0.000 0.479 35 E N 2.765 123.226 120.200 0.436 0.000 2.340 35 E HA 0.395 4.747 4.350 0.004 0.000 0.273 35 E C -2.839 174.023 176.600 0.436 0.000 0.891 35 E CA -2.263 54.402 56.400 0.441 0.000 0.757 35 E CB 2.970 33.005 29.700 0.560 0.000 1.231 35 E HN 0.252 nan 8.360 nan 0.000 0.439 36 P HA 0.234 nan 4.420 nan 0.000 0.283 36 P C 0.609 178.142 177.300 0.388 0.000 1.278 36 P CA -0.481 62.825 63.100 0.344 0.000 0.834 36 P CB 1.339 33.135 31.700 0.161 0.000 1.150 37 L N -0.111 121.293 121.223 0.303 0.000 2.012 37 L HA -0.062 4.281 4.340 0.004 0.000 0.210 37 L C 1.206 178.186 176.870 0.182 0.000 1.073 37 L CA 1.649 56.561 54.840 0.120 0.000 0.748 37 L CB -0.720 41.228 42.059 -0.186 0.000 0.891 37 L HN 0.261 nan 8.230 nan 0.000 0.431 38 V N -3.076 116.897 119.914 0.100 0.000 2.823 38 V HA 0.490 4.613 4.120 0.004 0.000 0.312 38 V C -0.587 175.551 176.094 0.074 0.000 1.072 38 V CA -1.139 61.239 62.300 0.130 0.000 0.937 38 V CB 2.101 33.882 31.823 -0.070 0.000 1.013 38 V HN 0.049 nan 8.190 nan 0.000 0.430 39 K N 2.316 122.749 120.400 0.055 0.000 2.244 39 K HA 0.480 4.803 4.320 0.004 0.000 0.260 39 K C -1.296 175.293 176.600 -0.019 0.000 0.951 39 K CA -0.803 55.398 56.287 -0.143 0.000 0.826 39 K CB 1.492 33.655 32.500 -0.561 0.000 1.108 39 K HN 0.833 nan 8.250 nan 0.000 0.433 40 Y N 3.459 123.690 120.300 -0.114 0.000 2.425 40 Y HA 0.054 4.606 4.550 0.004 0.000 0.331 40 Y C -0.398 175.477 175.900 -0.042 0.000 1.157 40 Y CA 0.492 58.558 58.100 -0.057 0.000 1.372 40 Y CB 0.761 39.191 38.460 -0.050 0.000 1.253 40 Y HN 0.513 nan 8.280 nan 0.000 0.536 41 Q N 4.032 123.423 119.800 -0.682 0.000 2.297 41 Q HA 0.484 4.827 4.340 0.004 0.000 0.268 41 Q C 0.644 176.207 176.000 -0.728 0.000 1.045 41 Q CA -0.095 55.406 55.803 -0.503 0.000 0.861 41 Q CB 1.898 30.482 28.738 -0.256 0.000 1.344 41 Q HN 0.884 nan 8.270 nan 0.000 0.452 42 A N 1.497 124.128 122.820 -0.314 0.000 2.024 42 A HA -0.203 4.119 4.320 0.004 0.000 0.220 42 A C 1.197 178.693 177.584 -0.147 0.000 1.164 42 A CA 2.100 54.037 52.037 -0.166 0.000 0.643 42 A CB -0.390 18.587 19.000 -0.037 0.000 0.806 42 A HN 0.779 nan 8.150 nan 0.000 0.451 43 D N -2.104 118.200 120.400 -0.161 0.000 2.363 43 D HA 0.220 4.862 4.640 0.004 0.000 0.220 43 D C 1.215 177.461 176.300 -0.090 0.000 0.994 43 D CA 1.129 55.072 54.000 -0.095 0.000 0.890 43 D CB -0.563 40.201 40.800 -0.059 0.000 0.906 43 D HN 0.832 nan 8.370 nan 0.000 0.530 44 G N -0.238 108.430 108.800 -0.220 0.000 2.179 44 G HA2 -0.251 3.712 3.960 0.004 0.000 0.220 44 G HA3 -0.251 3.712 3.960 0.004 0.000 0.220 44 G C 0.412 175.324 174.900 0.021 0.000 0.990 44 G CA 0.393 45.494 45.100 0.002 0.000 0.646 44 G HN 0.830 nan 8.290 nan 0.000 0.517 45 S N -0.680 114.960 115.700 -0.101 0.000 2.713 45 S HA 0.845 5.318 4.470 0.004 0.000 0.277 45 S C 0.292 174.879 174.600 -0.021 0.000 1.168 45 S CA 0.080 58.279 58.200 -0.002 0.000 0.994 45 S CB 2.101 65.317 63.200 0.027 0.000 1.054 45 S HN 1.809 nan 8.310 nan 0.000 0.555 46 V N -0.700 119.269 119.914 0.092 0.000 2.680 46 V HA 0.744 4.867 4.120 0.004 0.000 0.309 46 V C -0.213 176.013 176.094 0.220 0.000 1.052 46 V CA -1.195 61.179 62.300 0.123 0.000 0.908 46 V CB 0.910 32.801 31.823 0.112 0.000 1.001 46 V HN 1.054 nan 8.190 nan 0.000 0.431 47 I N 0.307 121.008 120.570 0.218 0.000 2.498 47 I HA 0.719 4.891 4.170 0.004 0.000 0.301 47 I C -2.498 173.911 176.117 0.488 0.000 0.984 47 I CA -2.613 58.880 61.300 0.321 0.000 1.204 47 I CB 1.512 39.673 38.000 0.267 0.000 1.362 47 I HN 0.352 nan 8.210 nan 0.000 0.471 48 P HA -0.075 nan 4.420 nan 0.000 0.264 48 P C -0.826 176.845 177.300 0.617 0.000 1.179 48 P CA 0.414 63.894 63.100 0.632 0.000 0.763 48 P CB 0.497 32.422 31.700 0.377 0.000 0.806 49 W N 2.701 124.153 121.300 0.254 0.000 4.483 49 W HA 0.062 4.725 4.660 0.005 0.000 0.254 49 W C 1.106 177.592 176.519 -0.055 0.000 3.468 49 W CA -0.028 57.431 57.345 0.191 0.000 1.148 49 W CB -0.478 29.113 29.460 0.219 0.000 2.114 49 W HN -0.008 nan 8.180 nan 0.000 0.351 50 L N 2.192 123.384 121.223 -0.051 0.000 2.017 50 L HA 0.086 4.428 4.340 0.004 0.000 0.208 50 L C 1.484 178.298 176.870 -0.094 0.000 1.073 50 L CA 1.833 56.459 54.840 -0.358 0.000 0.745 50 L CB -1.805 40.026 42.059 -0.381 0.000 0.894 50 L HN 0.099 nan 8.230 nan 0.000 0.432 51 A N -0.598 122.300 122.820 0.130 0.000 2.451 51 A HA 0.051 4.374 4.320 0.004 0.000 0.266 51 A C 1.484 179.271 177.584 0.338 0.000 1.119 51 A CA -0.020 52.203 52.037 0.310 0.000 0.786 51 A CB -0.010 19.317 19.000 0.544 0.000 1.061 51 A HN 0.308 nan 8.150 nan 0.000 0.503 52 K N 1.301 121.838 120.400 0.228 0.000 2.116 52 K HA 0.005 4.327 4.320 0.004 0.000 0.203 52 K C 0.547 177.237 176.600 0.151 0.000 1.052 52 K CA 1.382 57.750 56.287 0.135 0.000 0.952 52 K CB -0.014 32.515 32.500 0.049 0.000 0.729 52 K HN 0.932 nan 8.250 nan 0.000 0.446 53 S N -1.981 113.848 115.700 0.215 0.000 2.636 53 S HA 0.567 5.039 4.470 0.004 0.000 0.268 53 S C -1.931 172.824 174.600 0.258 0.000 1.159 53 S CA -1.019 57.186 58.200 0.007 0.000 0.815 53 S CB 0.864 64.013 63.200 -0.086 0.000 1.130 53 S HN 0.376 nan 8.310 nan 0.000 0.471 54 W N -0.470 120.869 121.300 0.066 0.000 3.161 54 W HA 0.732 5.394 4.660 0.004 0.000 0.314 54 W C -1.434 175.070 176.519 -0.025 0.000 1.245 54 W CA -0.314 57.000 57.345 -0.051 0.000 1.191 54 W CB 0.271 29.541 29.460 -0.317 0.000 1.392 54 W HN 1.095 nan 8.180 nan 0.000 0.568 55 T N -0.763 113.889 114.554 0.163 0.000 2.896 55 T HA 0.718 5.071 4.350 0.004 0.000 0.297 55 T C -0.833 173.837 174.700 -0.050 0.000 1.108 55 T CA -0.785 61.340 62.100 0.042 0.000 1.004 55 T CB 2.036 70.857 68.868 -0.079 0.000 1.159 55 T HN 1.103 nan 8.240 nan 0.000 0.499 56 H N -0.647 118.163 119.070 -0.433 0.000 2.907 56 H HA 0.735 5.293 4.556 0.004 0.000 0.361 56 H C -0.124 174.916 175.328 -0.479 0.000 1.194 56 H CA -0.799 54.763 56.048 -0.810 0.000 1.152 56 H CB 1.109 29.775 29.762 -1.827 0.000 1.867 56 H HN 0.836 nan 8.280 nan 0.000 0.561 57 S N -0.368 115.094 115.700 -0.397 0.000 2.608 57 S HA -0.051 4.421 4.470 0.004 0.000 0.261 57 S C 1.283 175.733 174.600 -0.251 0.000 1.314 57 S CA 0.064 58.102 58.200 -0.270 0.000 0.992 57 S CB 1.024 64.132 63.200 -0.153 0.000 0.935 57 S HN 0.861 nan 8.310 nan 0.000 0.564 58 E N 1.044 121.141 120.200 -0.173 0.000 2.077 58 E HA -0.259 4.093 4.350 0.004 0.000 0.193 58 E C 0.977 177.551 176.600 -0.043 0.000 0.989 58 E CA 1.706 58.036 56.400 -0.116 0.000 0.800 58 E CB -0.713 28.934 29.700 -0.088 0.000 0.746 58 E HN 0.867 nan 8.360 nan 0.000 0.452 59 D N 0.344 120.722 120.400 -0.037 0.000 2.363 59 D HA 0.018 4.661 4.640 0.004 0.000 0.226 59 D C 1.290 177.612 176.300 0.037 0.000 1.020 59 D CA 0.829 54.828 54.000 -0.002 0.000 0.892 59 D CB -0.301 40.491 40.800 -0.013 0.000 0.900 59 D HN 0.424 nan 8.370 nan 0.000 0.531 60 G N 0.800 109.620 108.800 0.033 0.000 2.258 60 G HA2 -0.384 3.578 3.960 0.004 0.000 0.274 60 G HA3 -0.384 3.578 3.960 0.004 0.000 0.274 60 G C 0.861 175.834 174.900 0.122 0.000 1.021 60 G CA 0.743 45.891 45.100 0.080 0.000 0.798 60 G HN 0.504 nan 8.290 nan 0.000 0.507 61 K N -0.878 119.551 120.400 0.047 0.000 2.360 61 K HA 0.162 4.485 4.320 0.004 0.000 0.196 61 K C 0.356 177.001 176.600 0.076 0.000 1.049 61 K CA 0.646 56.982 56.287 0.082 0.000 1.049 61 K CB 0.773 33.296 32.500 0.039 0.000 0.881 61 K HN 0.293 nan 8.250 nan 0.000 0.542 62 T N 0.725 115.272 114.554 -0.011 0.000 2.815 62 T HA 0.325 4.678 4.350 0.004 0.000 0.289 62 T C -1.317 173.352 174.700 -0.052 0.000 1.000 62 T CA -0.583 61.526 62.100 0.015 0.000 0.958 62 T CB 0.675 69.530 68.868 -0.021 0.000 0.944 62 T HN 0.055 nan 8.240 nan 0.000 0.442 63 W N 2.313 123.617 121.300 0.006 0.000 2.573 63 W HA 0.544 5.207 4.660 0.004 0.000 0.326 63 W C 0.034 176.574 176.519 0.035 0.000 1.049 63 W CA -0.721 56.640 57.345 0.026 0.000 1.220 63 W CB 1.423 30.939 29.460 0.093 0.000 1.373 63 W HN 0.535 nan 8.180 nan 0.000 0.507 64 T N 0.701 115.342 114.554 0.145 0.000 2.864 64 T HA 0.589 4.941 4.350 0.004 0.000 0.299 64 T C -1.027 173.743 174.700 0.117 0.000 1.011 64 T CA -0.709 61.484 62.100 0.154 0.000 0.975 64 T CB 0.394 69.314 68.868 0.088 0.000 0.962 64 T HN 0.079 nan 8.240 nan 0.000 0.448 65 F N 1.507 121.618 119.950 0.269 0.000 2.421 65 F HA 0.491 5.021 4.527 0.004 0.000 0.337 65 F C 0.996 176.911 175.800 0.192 0.000 1.105 65 F CA -0.720 57.460 58.000 0.301 0.000 1.049 65 F CB 1.823 40.968 39.000 0.241 0.000 1.139 65 F HN 0.428 nan 8.300 nan 0.000 0.479 66 T N 5.424 120.185 114.554 0.347 0.000 2.832 66 T HA 0.438 4.790 4.350 0.004 0.000 0.313 66 T C 0.121 174.939 174.700 0.196 0.000 1.035 66 T CA -0.540 61.680 62.100 0.200 0.000 0.950 66 T CB -0.037 68.903 68.868 0.121 0.000 0.984 66 T HN 0.275 nan 8.240 nan 0.000 0.486 67 L N 2.816 124.125 121.223 0.142 0.000 2.464 67 L HA 0.403 4.746 4.340 0.004 0.000 0.264 67 L C 1.339 178.224 176.870 0.026 0.000 1.199 67 L CA -0.841 54.063 54.840 0.106 0.000 0.818 67 L CB 0.405 42.501 42.059 0.061 0.000 1.102 67 L HN 0.397 nan 8.230 nan 0.000 0.473 68 R N 1.035 121.508 120.500 -0.046 0.000 2.784 68 R HA -0.010 4.333 4.340 0.004 0.000 0.266 68 R C 0.164 176.411 176.300 -0.089 0.000 1.044 68 R CA -0.069 55.952 56.100 -0.132 0.000 1.151 68 R CB 0.377 30.462 30.300 -0.358 0.000 1.037 68 R HN 0.703 nan 8.270 nan 0.000 0.478 69 D N -0.298 120.051 120.400 -0.085 0.000 2.433 69 D HA -0.072 4.571 4.640 0.004 0.000 0.211 69 D C 0.272 176.539 176.300 -0.055 0.000 1.114 69 D CA 0.105 54.071 54.000 -0.057 0.000 0.837 69 D CB 0.171 40.948 40.800 -0.039 0.000 0.984 69 D HN 0.542 nan 8.370 nan 0.000 0.505 70 D N 0.374 120.723 120.400 -0.086 0.000 2.349 70 D HA 0.005 4.647 4.640 0.004 0.000 0.214 70 D C 0.339 176.602 176.300 -0.063 0.000 1.063 70 D CA -0.296 53.671 54.000 -0.056 0.000 0.847 70 D CB 0.081 40.863 40.800 -0.030 0.000 0.933 70 D HN -0.014 nan 8.370 nan 0.000 0.513 71 V N 1.488 121.319 119.914 -0.138 0.000 2.427 71 V HA 0.185 4.308 4.120 0.004 0.000 0.268 71 V C 0.237 176.284 176.094 -0.078 0.000 1.046 71 V CA -0.386 61.794 62.300 -0.200 0.000 0.970 71 V CB 0.942 32.454 31.823 -0.519 0.000 1.001 71 V HN -0.027 nan 8.190 nan 0.000 0.476 72 K N 4.896 125.288 120.400 -0.013 0.000 2.274 72 K HA 0.513 4.836 4.320 0.004 0.000 0.262 72 K C -0.388 176.245 176.600 0.055 0.000 0.961 72 K CA -0.634 55.681 56.287 0.048 0.000 0.833 72 K CB 1.350 33.911 32.500 0.102 0.000 1.102 72 K HN 0.385 nan 8.250 nan 0.000 0.436 73 F N 0.770 120.825 119.950 0.174 0.000 2.657 73 F HA -0.197 4.333 4.527 0.004 0.000 0.347 73 F C 2.165 178.046 175.800 0.136 0.000 1.180 73 F CA 0.729 58.832 58.000 0.171 0.000 1.383 73 F CB 0.229 39.334 39.000 0.175 0.000 1.077 73 F HN 0.621 nan 8.300 nan 0.000 0.622 74 S N 0.303 116.193 115.700 0.316 0.000 2.469 74 S HA -0.208 4.264 4.470 0.004 0.000 0.238 74 S C 0.983 175.676 174.600 0.156 0.000 0.998 74 S CA 0.972 59.286 58.200 0.190 0.000 0.957 74 S CB -0.727 62.555 63.200 0.138 0.000 0.764 74 S HN 0.727 nan 8.310 nan 0.000 0.514 75 N N 1.130 119.935 118.700 0.176 0.000 2.466 75 N HA 0.290 5.032 4.740 0.004 0.000 0.251 75 N C 1.173 176.762 175.510 0.133 0.000 1.164 75 N CA 0.268 53.393 53.050 0.126 0.000 0.888 75 N CB -0.577 37.966 38.487 0.094 0.000 1.177 75 N HN 0.463 nan 8.380 nan 0.000 0.498 76 G N -0.198 108.690 108.800 0.147 0.000 2.413 76 G HA2 -0.406 3.556 3.960 0.004 0.000 0.259 76 G HA3 -0.406 3.556 3.960 0.004 0.000 0.259 76 G C 0.051 175.046 174.900 0.159 0.000 1.003 76 G CA 0.669 45.847 45.100 0.131 0.000 0.629 76 G HN 0.565 nan 8.290 nan 0.000 0.548 77 E N 2.273 122.596 120.200 0.204 0.000 2.481 77 E HA 0.236 4.589 4.350 0.004 0.000 0.263 77 E C -1.797 175.015 176.600 0.354 0.000 0.992 77 E CA -0.661 55.885 56.400 0.242 0.000 0.938 77 E CB 0.714 30.546 29.700 0.220 0.000 0.933 77 E HN 0.325 nan 8.360 nan 0.000 0.453 78 P HA 0.036 nan 4.420 nan 0.000 0.277 78 P C -1.027 176.460 177.300 0.310 0.000 1.240 78 P CA -0.140 63.083 63.100 0.205 0.000 0.798 78 P CB 0.454 32.214 31.700 0.099 0.000 0.979 79 F N 3.162 123.070 119.950 -0.069 0.000 2.404 79 F HA 0.432 4.962 4.527 0.005 0.000 0.354 79 F C -0.524 175.218 175.800 -0.097 0.000 1.122 79 F CA -0.023 57.873 58.000 -0.174 0.000 1.080 79 F CB 0.583 39.237 39.000 -0.576 0.000 1.131 79 F HN 0.320 nan 8.300 nan 0.000 0.471 80 D N 3.482 123.379 120.400 -0.839 0.000 2.643 80 D HA 0.465 5.108 4.640 0.004 0.000 0.283 80 D C 0.309 176.203 176.300 -0.676 0.000 1.242 80 D CA -0.316 53.300 54.000 -0.640 0.000 0.863 80 D CB 0.898 41.549 40.800 -0.249 0.000 1.382 80 D HN 0.518 nan 8.370 nan 0.000 0.444 81 A N -0.054 122.535 122.820 -0.385 0.000 1.917 81 A HA -0.266 4.057 4.320 0.004 0.000 0.219 81 A C 1.931 179.426 177.584 -0.148 0.000 1.182 81 A CA 2.580 54.475 52.037 -0.237 0.000 0.633 81 A CB -1.131 17.806 19.000 -0.104 0.000 0.819 81 A HN 0.738 nan 8.150 nan 0.000 0.448 82 E N 0.153 120.283 120.200 -0.116 0.000 2.070 82 E HA -0.160 4.192 4.350 0.004 0.000 0.197 82 E C 1.975 178.567 176.600 -0.013 0.000 1.004 82 E CA 2.062 58.434 56.400 -0.047 0.000 0.805 82 E CB -0.471 29.202 29.700 -0.044 0.000 0.744 82 E HN 0.518 nan 8.360 nan 0.000 0.451 83 A N 0.660 123.450 122.820 -0.050 0.000 1.872 83 A HA 0.091 4.414 4.320 0.004 0.000 0.214 83 A C 2.476 180.191 177.584 0.217 0.000 1.187 83 A CA 1.866 53.947 52.037 0.074 0.000 0.614 83 A CB -1.123 17.988 19.000 0.185 0.000 0.826 83 A HN 0.414 nan 8.150 nan 0.000 0.442 84 A N 0.196 123.029 122.820 0.022 0.000 1.873 84 A HA 0.009 4.332 4.320 0.004 0.000 0.218 84 A C 2.539 180.434 177.584 0.518 0.000 1.193 84 A CA 2.696 54.856 52.037 0.205 0.000 0.629 84 A CB -1.222 17.685 19.000 -0.154 0.000 0.826 84 A HN 1.162 nan 8.150 nan 0.000 0.447 85 A N -1.010 121.993 122.820 0.305 0.000 1.933 85 A HA -0.156 4.166 4.320 0.004 0.000 0.218 85 A C 1.952 179.748 177.584 0.354 0.000 1.175 85 A CA 1.663 53.892 52.037 0.320 0.000 0.628 85 A CB -0.486 18.604 19.000 0.149 0.000 0.814 85 A HN 0.520 nan 8.150 nan 0.000 0.444 86 E N 0.346 120.726 120.200 0.301 0.000 2.118 86 E HA -0.184 4.169 4.350 0.004 0.000 0.195 86 E C 1.728 178.663 176.600 0.557 0.000 0.992 86 E CA 1.102 57.712 56.400 0.351 0.000 0.804 86 E CB -0.383 29.413 29.700 0.160 0.000 0.741 86 E HN 0.662 nan 8.360 nan 0.000 0.458 87 N N -0.240 118.809 118.700 0.582 0.000 2.142 87 N HA -0.099 4.643 4.740 0.004 0.000 0.186 87 N C 1.874 177.414 175.510 0.050 0.000 1.023 87 N CA 0.730 54.034 53.050 0.423 0.000 0.852 87 N CB -0.260 38.524 38.487 0.496 0.000 0.998 87 N HN 0.107 nan 8.380 nan 0.000 0.424 88 F N 1.696 121.773 119.950 0.211 0.000 2.216 88 F HA -0.062 4.467 4.527 0.004 0.000 0.300 88 F C 2.686 178.539 175.800 0.087 0.000 1.085 88 F CA 0.899 58.986 58.000 0.146 0.000 1.326 88 F CB -0.162 38.941 39.000 0.173 0.000 1.027 88 F HN -0.019 nan 8.300 nan 0.000 0.497 89 R N 0.396 121.072 120.500 0.294 0.000 2.075 89 R HA -0.115 4.228 4.340 0.004 0.000 0.232 89 R C 2.317 178.681 176.300 0.107 0.000 1.126 89 R CA 1.227 57.447 56.100 0.201 0.000 0.963 89 R CB -0.439 29.991 30.300 0.217 0.000 0.858 89 R HN 0.249 nan 8.270 nan 0.000 0.435 90 A N 0.139 122.989 122.820 0.050 0.000 1.969 90 A HA -0.055 4.268 4.320 0.004 0.000 0.218 90 A C 2.154 179.637 177.584 -0.169 0.000 1.169 90 A CA 1.206 53.178 52.037 -0.107 0.000 0.635 90 A CB -0.211 18.576 19.000 -0.355 0.000 0.810 90 A HN 0.218 nan 8.150 nan 0.000 0.445 91 V N -0.102 119.646 119.914 -0.276 0.000 2.302 91 V HA -0.162 3.960 4.120 0.004 0.000 0.243 91 V C 2.301 178.390 176.094 -0.009 0.000 1.036 91 V CA 1.776 63.905 62.300 -0.285 0.000 1.020 91 V CB -0.701 30.758 31.823 -0.607 0.000 0.657 91 V HN 0.561 nan 8.190 nan 0.000 0.453 92 L N 0.083 121.337 121.223 0.051 0.000 2.552 92 L HA -0.013 4.330 4.340 0.004 0.000 0.227 92 L C 1.534 178.458 176.870 0.090 0.000 1.146 92 L CA 0.584 55.494 54.840 0.117 0.000 0.858 92 L CB -0.568 41.586 42.059 0.157 0.000 0.969 92 L HN 0.303 nan 8.230 nan 0.000 0.451 93 D N -0.200 120.240 120.400 0.066 0.000 2.363 93 D HA -0.081 4.561 4.640 0.004 0.000 0.226 93 D C 0.906 177.230 176.300 0.040 0.000 1.020 93 D CA 0.712 54.743 54.000 0.051 0.000 0.892 93 D CB -0.020 40.807 40.800 0.045 0.000 0.900 93 D HN 0.181 nan 8.370 nan 0.000 0.531 94 N N 0.251 118.984 118.700 0.055 0.000 2.497 94 N HA 0.072 4.815 4.740 0.004 0.000 0.284 94 N C 1.051 176.580 175.510 0.032 0.000 1.459 94 N CA -0.226 52.836 53.050 0.021 0.000 0.899 94 N CB 0.242 38.728 38.487 -0.001 0.000 1.316 94 N HN -0.140 nan 8.380 nan 0.000 0.500 95 R N 0.127 120.681 120.500 0.089 0.000 2.096 95 R HA -0.194 4.149 4.340 0.004 0.000 0.240 95 R C 1.407 177.737 176.300 0.050 0.000 1.139 95 R CA 1.969 58.144 56.100 0.125 0.000 0.952 95 R CB 0.104 30.454 30.300 0.083 0.000 0.854 95 R HN 0.402 nan 8.270 nan 0.000 0.436 96 Q N -0.494 119.305 119.800 -0.001 0.000 2.156 96 Q HA -0.263 4.079 4.340 0.004 0.000 0.211 96 Q C 2.109 178.073 176.000 -0.060 0.000 0.995 96 Q CA 2.234 58.020 55.803 -0.028 0.000 0.877 96 Q CB -0.178 28.541 28.738 -0.030 0.000 0.920 96 Q HN 0.109 nan 8.270 nan 0.000 0.416 97 R N -0.123 120.294 120.500 -0.139 0.000 2.189 97 R HA -0.100 4.242 4.340 0.004 0.000 0.223 97 R C 0.640 176.816 176.300 -0.208 0.000 1.092 97 R CA 1.268 57.242 56.100 -0.210 0.000 0.989 97 R CB -0.006 30.125 30.300 -0.282 0.000 0.876 97 R HN 0.398 nan 8.270 nan 0.000 0.457 98 H N -1.019 118.096 119.070 0.075 0.000 2.507 98 H HA 0.341 4.899 4.556 0.004 0.000 0.294 98 H C 1.069 176.288 175.328 -0.181 0.000 1.064 98 H CA 0.471 56.517 56.048 -0.003 0.000 1.138 98 H CB 0.437 30.142 29.762 -0.094 0.000 1.515 98 H HN 0.257 nan 8.280 nan 0.000 0.547 99 A N 1.709 124.542 122.820 0.023 0.000 2.019 99 A HA -0.147 4.175 4.320 0.004 0.000 0.219 99 A C 2.195 179.778 177.584 -0.002 0.000 1.164 99 A CA 0.986 53.015 52.037 -0.014 0.000 0.644 99 A CB -0.872 18.113 19.000 -0.024 0.000 0.805 99 A HN 0.699 nan 8.150 nan 0.000 0.449 100 W N -1.229 120.115 121.300 0.073 0.000 2.374 100 W HA 0.112 4.774 4.660 0.005 0.000 0.288 100 W C 0.221 176.878 176.519 0.229 0.000 1.218 100 W CA 0.204 57.649 57.345 0.166 0.000 1.245 100 W CB -0.843 28.789 29.460 0.287 0.000 1.126 100 W HN 0.245 nan 8.180 nan 0.000 0.545 101 L N 2.919 123.571 121.223 -0.952 0.000 2.255 101 L HA 0.163 4.506 4.340 0.004 0.000 0.289 101 L C 1.469 178.168 176.870 -0.285 0.000 1.046 101 L CA -0.110 54.202 54.840 -0.880 0.000 0.816 101 L CB 1.151 42.301 42.059 -1.514 0.000 1.197 101 L HN -0.128 nan 8.230 nan 0.000 0.427 102 E N 3.746 123.911 120.200 -0.059 0.000 2.110 102 E HA -0.240 4.112 4.350 0.004 0.000 0.193 102 E C 1.639 178.114 176.600 -0.209 0.000 0.988 102 E CA 1.597 57.953 56.400 -0.072 0.000 0.804 102 E CB -0.214 29.511 29.700 0.042 0.000 0.745 102 E HN 0.653 nan 8.360 nan 0.000 0.458 103 L N 0.366 121.521 121.223 -0.113 0.000 2.129 103 L HA -0.134 4.208 4.340 0.004 0.000 0.212 103 L C 2.147 179.031 176.870 0.023 0.000 1.087 103 L CA 2.243 57.035 54.840 -0.080 0.000 0.757 103 L CB -1.135 41.034 42.059 0.183 0.000 0.896 103 L HN 0.204 nan 8.230 nan 0.000 0.434 104 A N -0.609 122.274 122.820 0.105 0.000 1.933 104 A HA -0.269 4.054 4.320 0.004 0.000 0.218 104 A C 2.201 179.819 177.584 0.057 0.000 1.175 104 A CA 1.858 53.995 52.037 0.166 0.000 0.628 104 A CB -0.860 18.184 19.000 0.074 0.000 0.814 104 A HN 0.608 nan 8.150 nan 0.000 0.444 105 N N -0.789 117.893 118.700 -0.030 0.000 2.300 105 N HA -0.103 4.640 4.740 0.004 0.000 0.179 105 N C 1.827 177.284 175.510 -0.088 0.000 1.016 105 N CA 1.226 54.245 53.050 -0.052 0.000 0.876 105 N CB -0.160 38.285 38.487 -0.069 0.000 0.979 105 N HN 0.410 nan 8.380 nan 0.000 0.432 106 Q N 0.043 119.743 119.800 -0.167 0.000 2.137 106 Q HA 0.078 4.421 4.340 0.004 0.000 0.198 106 Q C 0.301 176.219 176.000 -0.137 0.000 0.960 106 Q CA 0.366 56.042 55.803 -0.212 0.000 0.847 106 Q CB 0.090 28.573 28.738 -0.425 0.000 0.915 106 Q HN 0.450 nan 8.270 nan 0.000 0.448 107 I N 1.101 121.615 120.570 -0.094 0.000 2.587 107 I HA -0.094 4.079 4.170 0.004 0.000 0.284 107 I C 1.342 177.441 176.117 -0.031 0.000 1.134 107 I CA 0.057 61.314 61.300 -0.072 0.000 1.410 107 I CB 0.875 38.858 38.000 -0.028 0.000 1.392 107 I HN -0.118 nan 8.210 nan 0.000 0.545 108 V N 5.016 124.905 119.914 -0.041 0.000 3.212 108 V HA 0.141 4.264 4.120 0.004 0.000 0.244 108 V C 0.000 176.091 176.094 -0.006 0.000 1.151 108 V CA 0.951 63.240 62.300 -0.017 0.000 1.119 108 V CB 0.555 32.365 31.823 -0.022 0.000 0.838 108 V HN 0.885 nan 8.190 nan 0.000 0.470 109 D N -1.432 118.956 120.400 -0.021 0.000 2.732 109 D HA 0.514 5.156 4.640 0.004 0.000 0.229 109 D C -1.439 174.836 176.300 -0.041 0.000 1.152 109 D CA -0.235 53.757 54.000 -0.013 0.000 0.854 109 D CB 2.534 43.331 40.800 -0.006 0.000 1.590 109 D HN -0.091 nan 8.370 nan 0.000 0.468 110 V N 2.386 122.284 119.914 -0.027 0.000 2.419 110 V HA 0.436 4.558 4.120 0.004 0.000 0.287 110 V C -0.529 175.562 176.094 -0.005 0.000 1.017 110 V CA -0.743 61.517 62.300 -0.066 0.000 0.844 110 V CB 1.479 33.227 31.823 -0.125 0.000 1.011 110 V HN 0.399 nan 8.190 nan 0.000 0.429 111 K N 2.411 122.809 120.400 -0.003 0.000 2.221 111 K HA 0.841 5.163 4.320 0.004 0.000 0.258 111 K C 0.069 176.681 176.600 0.019 0.000 0.944 111 K CA -0.232 56.065 56.287 0.016 0.000 0.823 111 K CB 2.179 34.688 32.500 0.016 0.000 1.113 111 K HN 0.952 nan 8.250 nan 0.000 0.431 112 A N 3.154 125.987 122.820 0.022 0.000 2.309 112 A HA 0.478 4.801 4.320 0.004 0.000 0.290 112 A C 0.872 178.462 177.584 0.011 0.000 1.206 112 A CA -0.285 51.760 52.037 0.013 0.000 0.850 112 A CB -0.124 18.878 19.000 0.004 0.000 1.118 112 A HN 0.855 nan 8.150 nan 0.000 0.523 113 L N 1.884 123.116 121.223 0.015 0.000 2.262 113 L HA 0.127 4.469 4.340 0.004 0.000 0.197 113 L C 1.651 178.524 176.870 0.005 0.000 1.073 113 L CA 0.807 55.655 54.840 0.014 0.000 0.800 113 L CB -0.233 41.840 42.059 0.024 0.000 0.987 113 L HN 0.701 nan 8.230 nan 0.000 0.470 114 S N -0.897 114.805 115.700 0.003 0.000 2.776 114 S HA 0.440 4.913 4.470 0.004 0.000 0.306 114 S C 0.977 175.564 174.600 -0.021 0.000 1.114 114 S CA 0.203 58.399 58.200 -0.006 0.000 0.973 114 S CB 1.607 64.807 63.200 -0.001 0.000 1.250 114 S HN 0.056 nan 8.310 nan 0.000 0.549 115 K N -0.284 120.099 120.400 -0.028 0.000 2.288 115 K HA 0.030 4.352 4.320 0.004 0.000 0.201 115 K C 1.524 178.080 176.600 -0.073 0.000 1.048 115 K CA 1.845 58.103 56.287 -0.049 0.000 0.956 115 K CB -1.278 31.198 32.500 -0.040 0.000 0.746 115 K HN 0.839 nan 8.250 nan 0.000 0.461 116 T N -2.858 111.668 114.554 -0.047 0.000 3.170 116 T HA 0.358 4.711 4.350 0.004 0.000 0.288 116 T C -0.257 174.443 174.700 0.001 0.000 0.992 116 T CA -0.284 61.790 62.100 -0.044 0.000 0.909 116 T CB 0.173 69.026 68.868 -0.024 0.000 1.133 116 T HN 0.407 nan 8.240 nan 0.000 0.530 117 E N 0.969 121.176 120.200 0.012 0.000 2.241 117 E HA 0.595 4.948 4.350 0.004 0.000 0.263 117 E C -1.908 174.734 176.600 0.070 0.000 0.882 117 E CA -0.923 55.514 56.400 0.062 0.000 0.769 117 E CB 1.658 31.387 29.700 0.049 0.000 1.185 117 E HN 0.268 nan 8.360 nan 0.000 0.415 118 L N 3.881 125.186 121.223 0.137 0.000 2.356 118 L HA 0.427 4.769 4.340 0.004 0.000 0.277 118 L C -1.343 175.648 176.870 0.202 0.000 0.996 118 L CA -0.226 54.689 54.840 0.125 0.000 0.822 118 L CB 1.732 43.842 42.059 0.085 0.000 1.256 118 L HN 0.563 nan 8.230 nan 0.000 0.413 119 Q N 5.399 125.270 119.800 0.119 0.000 2.333 119 Q HA 0.605 4.948 4.340 0.004 0.000 0.265 119 Q C -1.634 174.412 176.000 0.076 0.000 0.989 119 Q CA -0.531 55.351 55.803 0.131 0.000 0.842 119 Q CB 1.346 30.132 28.738 0.079 0.000 1.262 119 Q HN 0.772 nan 8.270 nan 0.000 0.451 120 I N 3.333 123.987 120.570 0.140 0.000 2.433 120 I HA 0.379 4.552 4.170 0.004 0.000 0.292 120 I C -0.108 176.039 176.117 0.051 0.000 1.001 120 I CA -0.839 60.478 61.300 0.028 0.000 1.119 120 I CB 2.055 40.045 38.000 -0.017 0.000 1.289 120 I HN 0.624 nan 8.210 nan 0.000 0.438 121 T N 5.111 119.653 114.554 -0.020 0.000 2.863 121 T HA 0.795 5.147 4.350 0.004 0.000 0.285 121 T C -0.703 173.956 174.700 -0.069 0.000 1.009 121 T CA -0.712 61.380 62.100 -0.014 0.000 0.989 121 T CB 1.550 70.417 68.868 -0.001 0.000 1.004 121 T HN 0.400 nan 8.240 nan 0.000 0.455 122 L N 2.341 123.522 121.223 -0.069 0.000 2.319 122 L HA 0.567 4.910 4.340 0.004 0.000 0.267 122 L C 1.394 178.233 176.870 -0.053 0.000 1.011 122 L CA -1.311 53.465 54.840 -0.107 0.000 0.818 122 L CB 1.688 43.644 42.059 -0.171 0.000 1.316 122 L HN 0.669 nan 8.230 nan 0.000 0.432 123 K N 0.195 120.558 120.400 -0.062 0.000 2.362 123 K HA -0.020 4.302 4.320 0.004 0.000 0.200 123 K C 0.543 177.141 176.600 -0.004 0.000 1.046 123 K CA 0.844 57.112 56.287 -0.033 0.000 0.952 123 K CB 0.096 32.570 32.500 -0.044 0.000 0.753 123 K HN 0.725 nan 8.250 nan 0.000 0.466 124 S N -1.776 113.931 115.700 0.011 0.000 2.672 124 S HA 0.506 4.979 4.470 0.004 0.000 0.271 124 S C -1.296 173.380 174.600 0.127 0.000 1.171 124 S CA -0.755 57.489 58.200 0.073 0.000 0.817 124 S CB 1.570 64.828 63.200 0.097 0.000 1.150 124 S HN -0.015 nan 8.310 nan 0.000 0.478 125 A N 1.415 124.342 122.820 0.179 0.000 3.202 125 A HA 0.415 4.737 4.320 0.004 0.000 0.258 125 A C -0.318 177.439 177.584 0.287 0.000 1.572 125 A CA -0.367 51.803 52.037 0.222 0.000 1.241 125 A CB -1.413 nan 19.000 nan 0.000 1.127 125 A HN 0.833 nan 8.150 nan 0.000 0.648 126 Y N 1.835 122.197 120.300 0.103 0.000 2.745 126 Y HA 0.022 4.574 4.550 0.004 0.000 0.335 126 Y C 1.167 177.153 175.900 0.142 0.000 1.212 126 Y CA -0.076 58.072 58.100 0.081 0.000 1.535 126 Y CB -0.046 38.406 38.460 -0.013 0.000 1.220 126 Y HN 0.681 nan 8.280 nan 0.000 0.531 127 Y N 7.493 127.663 120.300 -0.217 0.000 2.145 127 Y HA 0.033 4.586 4.550 0.004 0.000 0.286 127 Y C -1.137 174.559 175.900 -0.340 0.000 1.145 127 Y CA 0.746 58.727 58.100 -0.198 0.000 1.148 127 Y CB -1.745 36.638 38.460 -0.128 0.000 0.981 127 Y HN 0.442 nan 8.280 nan 0.000 0.507 128 P HA 0.046 nan 4.420 nan 0.000 0.258 128 P C 1.337 178.289 177.300 -0.581 0.000 1.416 128 P CA -0.045 62.405 63.100 -1.083 0.000 0.927 128 P CB -0.913 29.774 31.700 -1.688 0.000 1.444 129 F N 1.428 121.039 119.950 -0.565 0.000 2.063 129 F HA -0.269 4.261 4.527 0.005 0.000 0.298 129 F C 1.668 177.294 175.800 -0.291 0.000 1.109 129 F CA 1.616 59.465 58.000 -0.252 0.000 1.212 129 F CB -0.409 38.416 39.000 -0.291 0.000 0.973 129 F HN -0.216 nan 8.300 nan 0.000 0.480 130 L N -0.248 120.589 121.223 -0.643 0.000 2.179 130 L HA -0.158 4.185 4.340 0.004 0.000 0.208 130 L C 2.358 179.012 176.870 -0.360 0.000 1.096 130 L CA 0.812 55.239 54.840 -0.690 0.000 0.779 130 L CB -0.641 41.115 42.059 -0.505 0.000 0.922 130 L HN 0.150 nan 8.230 nan 0.000 0.443 131 Q N 0.058 119.721 119.800 -0.228 0.000 2.224 131 Q HA -0.175 4.168 4.340 0.004 0.000 0.203 131 Q C 1.968 177.893 176.000 -0.124 0.000 0.970 131 Q CA 1.239 56.972 55.803 -0.117 0.000 0.865 131 Q CB -0.054 28.634 28.738 -0.084 0.000 0.922 131 Q HN 0.480 nan 8.270 nan 0.000 0.445 132 E N -0.599 119.530 120.200 -0.117 0.000 2.230 132 E HA -0.077 4.275 4.350 0.004 0.000 0.192 132 E C 1.261 177.860 176.600 -0.002 0.000 0.987 132 E CA 0.234 56.637 56.400 0.005 0.000 0.841 132 E CB 0.090 29.879 29.700 0.148 0.000 0.783 132 E HN 0.175 nan 8.360 nan 0.000 0.481 133 L N 0.661 121.765 121.223 -0.197 0.000 2.275 133 L HA -0.085 4.257 4.340 0.004 0.000 0.215 133 L C 2.152 178.979 176.870 -0.072 0.000 1.119 133 L CA 1.301 56.025 54.840 -0.193 0.000 0.790 133 L CB -0.630 41.152 42.059 -0.463 0.000 0.919 133 L HN 0.056 nan 8.230 nan 0.000 0.443 134 A N -1.421 121.349 122.820 -0.084 0.000 2.208 134 A HA 0.128 4.450 4.320 0.004 0.000 0.209 134 A C 1.165 178.734 177.584 -0.024 0.000 1.161 134 A CA 0.003 52.019 52.037 -0.035 0.000 0.782 134 A CB -0.429 18.567 19.000 -0.007 0.000 0.816 134 A HN 0.254 nan 8.150 nan 0.000 0.477 135 L N -0.743 120.469 121.223 -0.019 0.000 2.464 135 L HA 0.161 4.504 4.340 0.004 0.000 0.264 135 L C -1.379 175.521 176.870 0.050 0.000 1.199 135 L CA -1.808 53.029 54.840 -0.004 0.000 0.818 135 L CB 0.201 42.292 42.059 0.053 0.000 1.102 135 L HN -0.004 nan 8.230 nan 0.000 0.473 136 P HA -0.140 nan 4.420 nan 0.000 0.216 136 P C -0.574 176.733 177.300 0.013 0.000 1.153 136 P CA 1.491 64.631 63.100 0.067 0.000 0.858 136 P CB 0.154 31.906 31.700 0.086 0.000 0.789 137 R N -2.821 117.695 120.500 0.027 0.000 2.680 137 R HA 0.397 4.740 4.340 0.004 0.000 0.269 137 R C -2.826 173.453 176.300 -0.034 0.000 1.026 137 R CA -1.661 54.380 56.100 -0.098 0.000 0.889 137 R CB 0.535 30.714 30.300 -0.201 0.000 1.241 137 R HN -0.195 nan 8.270 nan 0.000 0.463 138 P HA 0.194 nan 4.420 nan 0.000 0.272 138 P C -0.325 176.557 177.300 -0.697 0.000 1.276 138 P CA 0.059 62.787 63.100 -0.619 0.000 0.871 138 P CB 0.295 31.378 31.700 -1.028 0.000 1.313 139 F N 1.389 121.105 119.950 -0.390 0.000 2.833 139 F HA 0.313 4.842 4.527 0.004 0.000 0.327 139 F C 1.226 176.555 175.800 -0.785 0.000 1.184 139 F CA -0.123 57.495 58.000 -0.636 0.000 1.328 139 F CB -0.301 38.416 39.000 -0.472 0.000 1.440 139 F HN -0.272 nan 8.300 nan 0.000 0.569 140 R N -0.659 119.463 120.500 -0.629 0.000 2.939 140 R HA 0.655 4.997 4.340 0.004 0.000 0.254 140 R C -1.385 174.439 176.300 -0.794 0.000 1.123 140 R CA -0.995 54.665 56.100 -0.733 0.000 1.020 140 R CB 1.515 31.731 30.300 -0.139 0.000 1.206 140 R HN -0.041 nan 8.270 nan 0.000 0.491 141 F N 1.149 121.238 119.950 0.232 0.000 2.403 141 F HA 0.445 4.974 4.527 0.004 0.000 0.355 141 F C 0.207 176.364 175.800 0.594 0.000 1.119 141 F CA -0.643 57.605 58.000 0.413 0.000 1.007 141 F CB 1.023 40.331 39.000 0.514 0.000 1.194 141 F HN 0.215 nan 8.300 nan 0.000 0.443 142 I N 2.753 123.612 120.570 0.482 0.000 2.499 142 I HA 0.626 4.799 4.170 0.004 0.000 0.296 142 I C 0.328 176.555 176.117 0.185 0.000 0.992 142 I CA -0.686 60.874 61.300 0.433 0.000 1.297 142 I CB 1.120 39.200 38.000 0.133 0.000 1.410 142 I HN 0.731 nan 8.210 nan 0.000 0.507 143 A N 8.391 130.928 122.820 -0.473 0.000 2.561 143 A HA 0.151 4.474 4.320 0.004 0.000 0.251 143 A C -1.815 175.540 177.584 -0.382 0.000 1.062 143 A CA -0.687 50.720 52.037 -1.051 0.000 0.761 143 A CB -0.602 17.885 19.000 -0.855 0.000 0.986 143 A HN 0.671 nan 8.150 nan 0.000 0.510 144 P HA -0.146 nan 4.420 nan 0.000 0.223 144 P C 1.290 178.196 177.300 -0.657 0.000 1.144 144 P CA 1.639 64.151 63.100 -0.979 0.000 0.783 144 P CB 0.015 31.237 31.700 -0.797 0.000 0.771 145 S N -1.886 113.616 115.700 -0.330 0.000 2.603 145 S HA -0.030 4.443 4.470 0.004 0.000 0.229 145 S C 1.428 175.982 174.600 -0.077 0.000 0.972 145 S CA 0.469 58.562 58.200 -0.178 0.000 0.935 145 S CB -0.631 62.492 63.200 -0.128 0.000 0.769 145 S HN 0.101 nan 8.310 nan 0.000 0.536 146 Q N 0.083 119.884 119.800 0.001 0.000 2.217 146 Q HA 0.407 4.750 4.340 0.004 0.000 0.217 146 Q C -0.082 176.055 176.000 0.228 0.000 0.844 146 Q CA -0.292 55.566 55.803 0.093 0.000 0.957 146 Q CB -0.064 28.718 28.738 0.073 0.000 1.127 146 Q HN 0.629 nan 8.270 nan 0.000 0.503 147 F N 1.842 121.758 119.950 -0.056 0.000 2.589 147 F HA -0.021 4.509 4.527 0.004 0.000 0.352 147 F C 1.078 176.831 175.800 -0.078 0.000 1.168 147 F CA 0.219 58.191 58.000 -0.046 0.000 1.353 147 F CB 0.574 39.562 39.000 -0.021 0.000 1.116 147 F HN -0.357 nan 8.300 nan 0.000 0.608 148 K N 1.943 122.398 120.400 0.092 0.000 2.339 148 K HA 0.193 4.515 4.320 0.004 0.000 0.264 148 K C -0.564 176.037 176.600 0.001 0.000 0.986 148 K CA -0.615 55.681 56.287 0.015 0.000 0.866 148 K CB 1.032 33.528 32.500 -0.006 0.000 1.103 148 K HN 0.637 nan 8.250 nan 0.000 0.441 149 N N 3.323 121.979 118.700 -0.072 0.000 2.725 149 N HA -0.209 4.533 4.740 0.004 0.000 0.251 149 N C -0.692 174.840 175.510 0.036 0.000 1.031 149 N CA 0.407 53.415 53.050 -0.070 0.000 0.720 149 N CB -1.013 37.486 38.487 0.021 0.000 0.930 149 N HN 0.802 nan 8.380 nan 0.000 0.543 150 H N -3.749 115.431 119.070 0.184 0.000 3.047 150 H HA -0.167 4.392 4.556 0.004 0.000 0.263 150 H C 0.064 175.562 175.328 0.282 0.000 1.168 150 H CA 1.544 57.756 56.048 0.273 0.000 1.152 150 H CB -0.869 28.990 29.762 0.162 0.000 1.278 150 H HN 0.520 nan 8.280 nan 0.000 0.339 151 E N -0.359 119.955 120.200 0.190 0.000 2.339 151 E HA 0.459 4.812 4.350 0.004 0.000 0.262 151 E C 1.385 177.828 176.600 -0.261 0.000 0.934 151 E CA 0.214 56.604 56.400 -0.018 0.000 0.802 151 E CB 1.334 31.037 29.700 0.004 0.000 1.275 151 E HN 0.243 nan 8.360 nan 0.000 0.427 152 T N -3.556 110.800 114.554 -0.330 0.000 2.958 152 T HA 0.035 4.388 4.350 0.004 0.000 0.256 152 T C 1.640 176.253 174.700 -0.145 0.000 0.983 152 T CA 0.189 62.106 62.100 -0.305 0.000 0.924 152 T CB -0.102 68.545 68.868 -0.368 0.000 1.136 152 T HN 0.478 nan 8.240 nan 0.000 0.506 153 M N 1.332 120.877 119.600 -0.092 0.000 2.358 153 M HA 0.146 4.629 4.480 0.004 0.000 0.264 153 M C 0.645 176.918 176.300 -0.044 0.000 1.064 153 M CA 1.401 56.672 55.300 -0.048 0.000 1.093 153 M CB -0.608 31.976 32.600 -0.027 0.000 1.401 153 M HN -0.039 nan 8.290 nan 0.000 0.440 154 N N 1.304 119.976 118.700 -0.046 0.000 2.238 154 N HA 0.379 5.121 4.740 0.004 0.000 0.222 154 N C 0.415 175.899 175.510 -0.044 0.000 1.133 154 N CA 0.863 53.892 53.050 -0.035 0.000 0.854 154 N CB 1.159 39.634 38.487 -0.021 0.000 1.041 154 N HN 0.628 nan 8.380 nan 0.000 0.510 155 G N 0.950 109.712 108.800 -0.065 0.000 2.423 155 G HA2 0.008 3.971 3.960 0.004 0.000 0.684 155 G HA3 0.008 3.971 3.960 0.004 0.000 0.684 155 G C -1.002 173.852 174.900 -0.077 0.000 1.309 155 G CA -0.564 44.495 45.100 -0.070 0.000 0.950 155 G HN 0.211 nan 8.290 nan 0.000 0.587 156 I N -3.133 117.397 120.570 -0.065 0.000 3.322 156 I HA 0.839 5.011 4.170 0.004 0.000 0.313 156 I C 0.676 176.781 176.117 -0.018 0.000 1.129 156 I CA -1.366 59.908 61.300 -0.043 0.000 0.963 156 I CB 1.762 39.726 38.000 -0.060 0.000 1.273 156 I HN 0.670 nan 8.210 nan 0.000 0.473 157 K N 1.349 121.751 120.400 0.004 0.000 2.530 157 K HA 0.598 4.921 4.320 0.004 0.000 0.218 157 K C 0.308 176.908 176.600 -0.001 0.000 1.064 157 K CA 0.125 56.412 56.287 0.000 0.000 1.084 157 K CB -0.245 32.258 32.500 0.005 0.000 1.392 157 K HN 0.687 nan 8.250 nan 0.000 0.465 158 A N 2.910 125.736 122.820 0.009 0.000 2.301 158 A HA 0.304 4.626 4.320 0.004 0.000 0.312 158 A C -2.354 175.254 177.584 0.040 0.000 1.182 158 A CA -1.598 50.446 52.037 0.011 0.000 0.826 158 A CB 0.107 19.113 19.000 0.009 0.000 1.134 158 A HN 0.196 nan 8.150 nan 0.000 0.501 159 P HA 0.093 nan 4.420 nan 0.000 0.241 159 P C -0.751 176.608 177.300 0.098 0.000 1.760 159 P CA 0.232 63.399 63.100 0.111 0.000 1.081 159 P CB -0.295 31.434 31.700 0.048 0.000 1.975 160 I N 2.197 122.862 120.570 0.158 0.000 2.287 160 I HA 0.321 4.494 4.170 0.004 0.000 0.290 160 I C 1.221 177.525 176.117 0.311 0.000 1.069 160 I CA -0.145 61.245 61.300 0.151 0.000 1.237 160 I CB 0.723 38.781 38.000 0.096 0.000 1.418 160 I HN 0.153 nan 8.210 nan 0.000 0.481 161 G N 3.730 112.647 108.800 0.196 0.000 2.753 161 G HA2 0.456 4.419 3.960 0.004 0.000 0.285 161 G HA3 0.456 4.419 3.960 0.004 0.000 0.285 161 G C 0.592 175.725 174.900 0.389 0.000 1.344 161 G CA -0.025 45.274 45.100 0.331 0.000 1.050 161 G HN 0.488 nan 8.290 nan 0.000 0.532 162 T N -2.793 111.934 114.554 0.289 0.000 3.069 162 T HA 0.383 4.736 4.350 0.004 0.000 0.252 162 T C 1.123 176.010 174.700 0.311 0.000 1.053 162 T CA 0.541 62.752 62.100 0.186 0.000 0.964 162 T CB 0.089 68.921 68.868 -0.061 0.000 1.005 162 T HN 0.720 nan 8.240 nan 0.000 0.532 163 G N 2.340 111.247 108.800 0.179 0.000 2.621 163 G HA2 0.463 4.426 3.960 0.004 0.000 0.271 163 G HA3 0.463 4.426 3.960 0.004 0.000 0.271 163 G C -1.607 173.083 174.900 -0.351 0.000 1.236 163 G CA -1.430 43.705 45.100 0.059 0.000 0.958 163 G HN 0.119 nan 8.290 nan 0.000 0.512 164 P HA 0.100 nan 4.420 nan 0.000 0.253 164 P C -0.962 175.727 177.300 -1.019 0.000 1.260 164 P CA 0.267 62.574 63.100 -1.323 0.000 0.800 164 P CB 0.023 30.770 31.700 -1.588 0.000 1.162 165 W N -0.228 120.981 121.300 -0.151 0.000 3.032 165 W HA 0.533 5.196 4.660 0.004 0.000 0.335 165 W C -0.546 176.019 176.519 0.077 0.000 1.154 165 W CA -0.749 56.597 57.345 0.002 0.000 1.204 165 W CB 1.284 30.763 29.460 0.031 0.000 1.416 165 W HN -0.349 nan 8.180 nan 0.000 0.521 166 I N 3.219 124.013 120.570 0.373 0.000 2.406 166 I HA 0.242 4.414 4.170 0.004 0.000 0.290 166 I C -0.534 175.604 176.117 0.035 0.000 0.999 166 I CA -1.124 60.276 61.300 0.166 0.000 1.124 166 I CB 1.276 39.333 38.000 0.095 0.000 1.289 166 I HN 0.192 nan 8.210 nan 0.000 0.441 167 L N 6.363 127.473 121.223 -0.188 0.000 2.410 167 L HA 0.112 4.454 4.340 0.004 0.000 0.273 167 L C 0.873 177.583 176.870 -0.267 0.000 1.144 167 L CA 0.936 55.443 54.840 -0.555 0.000 0.863 167 L CB 0.762 42.487 42.059 -0.557 0.000 1.140 167 L HN 0.765 nan 8.230 nan 0.000 0.463 168 Q N 2.923 122.577 119.800 -0.243 0.000 2.442 168 Q HA 0.266 4.609 4.340 0.004 0.000 0.228 168 Q C -0.076 175.884 176.000 -0.067 0.000 0.902 168 Q CA 0.218 55.965 55.803 -0.093 0.000 0.933 168 Q CB 0.511 29.234 28.738 -0.025 0.000 1.071 168 Q HN 0.780 nan 8.270 nan 0.000 0.562 169 E N -0.738 119.418 120.200 -0.073 0.000 2.407 169 E HA 0.439 4.791 4.350 0.004 0.000 0.279 169 E C -1.795 174.792 176.600 -0.021 0.000 1.012 169 E CA -0.546 55.852 56.400 -0.002 0.000 0.800 169 E CB 2.325 32.091 29.700 0.110 0.000 1.276 169 E HN -0.025 nan 8.360 nan 0.000 0.452 170 S N 1.746 117.408 115.700 -0.063 0.000 2.550 170 S HA 0.282 4.755 4.470 0.004 0.000 0.274 170 S C -1.677 172.777 174.600 -0.243 0.000 1.110 170 S CA -0.611 57.501 58.200 -0.148 0.000 1.013 170 S CB 0.833 63.953 63.200 -0.133 0.000 1.152 170 S HN 0.327 nan 8.310 nan 0.000 0.450 171 K N 4.096 124.221 120.400 -0.459 0.000 2.502 171 K HA 0.413 4.736 4.320 0.004 0.000 0.254 171 K C 0.903 177.309 176.600 -0.323 0.000 0.947 171 K CA -0.647 55.368 56.287 -0.454 0.000 0.834 171 K CB 1.543 33.584 32.500 -0.764 0.000 1.112 171 K HN 0.574 nan 8.250 nan 0.000 0.427 172 L N 1.896 123.010 121.223 -0.182 0.000 2.634 172 L HA -0.379 3.963 4.340 0.004 0.000 0.244 172 L C 0.970 177.788 176.870 -0.087 0.000 1.287 172 L CA 1.634 56.408 54.840 -0.110 0.000 0.865 172 L CB -0.151 41.862 42.059 -0.077 0.000 1.056 172 L HN 0.749 nan 8.230 nan 0.000 0.404 173 N N 0.402 119.069 118.700 -0.054 0.000 2.581 173 N HA -0.064 4.679 4.740 0.004 0.000 0.230 173 N C 0.438 175.951 175.510 0.004 0.000 1.310 173 N CA 0.253 53.294 53.050 -0.014 0.000 0.886 173 N CB 0.346 38.830 38.487 -0.004 0.000 1.205 173 N HN 0.470 nan 8.380 nan 0.000 0.488 174 Q N -0.124 119.657 119.800 -0.033 0.000 2.380 174 Q HA 0.131 4.474 4.340 0.004 0.000 0.181 174 Q C -0.044 176.046 176.000 0.150 0.000 0.657 174 Q CA 0.526 56.338 55.803 0.014 0.000 0.819 174 Q CB 0.739 29.386 28.738 -0.152 0.000 1.184 174 Q HN 0.421 nan 8.270 nan 0.000 0.535 175 Y N -1.010 119.337 120.300 0.077 0.000 2.677 175 Y HA 0.668 5.220 4.550 0.004 0.000 0.334 175 Y C -1.891 174.067 175.900 0.096 0.000 1.196 175 Y CA -1.357 56.810 58.100 0.111 0.000 1.059 175 Y CB 1.026 39.542 38.460 0.093 0.000 1.315 175 Y HN -0.150 nan 8.280 nan 0.000 0.455 176 D N 1.195 121.820 120.400 0.375 0.000 2.738 176 D HA 0.587 5.230 4.640 0.004 0.000 0.237 176 D C -1.376 175.141 176.300 0.362 0.000 1.123 176 D CA -0.504 53.639 54.000 0.238 0.000 0.856 176 D CB 3.272 44.123 40.800 0.085 0.000 1.552 176 D HN 0.458 nan 8.370 nan 0.000 0.480 177 V N 2.219 122.230 119.914 0.162 0.000 2.487 177 V HA 0.482 4.605 4.120 0.004 0.000 0.298 177 V C -0.714 175.402 176.094 0.037 0.000 1.028 177 V CA -0.669 61.734 62.300 0.173 0.000 0.860 177 V CB 1.269 33.161 31.823 0.115 0.000 0.991 177 V HN 0.399 nan 8.190 nan 0.000 0.427 178 F N 3.530 123.519 119.950 0.064 0.000 2.522 178 F HA 0.816 5.346 4.527 0.005 0.000 0.324 178 F C 0.179 176.041 175.800 0.103 0.000 1.077 178 F CA -0.967 57.072 58.000 0.065 0.000 0.944 178 F CB 2.271 41.276 39.000 0.010 0.000 1.175 178 F HN 0.421 nan 8.300 nan 0.000 0.468 179 V N -0.190 119.925 119.914 0.335 0.000 3.113 179 V HA 0.682 4.805 4.120 0.004 0.000 0.316 179 V C -0.658 175.666 176.094 0.384 0.000 1.125 179 V CA -1.343 61.135 62.300 0.297 0.000 1.026 179 V CB 1.787 33.703 31.823 0.155 0.000 1.080 179 V HN 0.857 nan 8.190 nan 0.000 0.444 180 R N 1.151 121.805 120.500 0.257 0.000 2.459 180 R HA 0.408 4.750 4.340 0.004 0.000 0.281 180 R C -0.413 175.861 176.300 -0.044 0.000 1.050 180 R CA -0.492 55.615 56.100 0.012 0.000 1.055 180 R CB 0.694 30.906 30.300 -0.148 0.000 1.045 180 R HN 0.763 nan 8.270 nan 0.000 0.495 181 N N 1.976 120.583 118.700 -0.156 0.000 2.402 181 N HA -0.020 4.723 4.740 0.004 0.000 0.252 181 N C 0.012 175.497 175.510 -0.041 0.000 1.118 181 N CA -0.069 52.940 53.050 -0.068 0.000 0.945 181 N CB 1.021 39.463 38.487 -0.075 0.000 1.147 181 N HN 0.585 nan 8.380 nan 0.000 0.495 182 E N 1.860 122.060 120.200 0.000 0.000 2.427 182 E HA 0.013 4.365 4.350 0.004 0.000 0.196 182 E C -0.261 176.355 176.600 0.027 0.000 1.028 182 E CA 0.488 56.890 56.400 0.005 0.000 0.864 182 E CB 0.205 29.912 29.700 0.011 0.000 0.813 182 E HN 0.527 nan 8.360 nan 0.000 0.514 183 N N 0.648 119.381 118.700 0.055 0.000 2.538 183 N HA 0.005 4.747 4.740 0.004 0.000 0.291 183 N C -0.770 174.807 175.510 0.111 0.000 1.323 183 N CA -0.163 52.928 53.050 0.069 0.000 0.934 183 N CB 0.190 38.720 38.487 0.073 0.000 1.255 183 N HN 0.089 nan 8.380 nan 0.000 0.509 184 Y N 1.452 121.708 120.300 -0.073 0.000 2.304 184 Y HA 0.091 4.644 4.550 0.004 0.000 0.328 184 Y C 1.549 177.366 175.900 -0.140 0.000 1.123 184 Y CA -1.135 56.886 58.100 -0.131 0.000 1.218 184 Y CB 0.487 38.793 38.460 -0.256 0.000 1.207 184 Y HN 0.222 nan 8.280 nan 0.000 0.495 185 W N 4.641 125.484 121.300 -0.762 0.000 2.436 185 W HA 0.168 4.831 4.660 0.005 0.000 0.284 185 W C 0.227 176.319 176.519 -0.713 0.000 1.225 185 W CA 0.755 57.729 57.345 -0.618 0.000 1.271 185 W CB -0.868 28.279 29.460 -0.522 0.000 1.114 185 W HN 0.667 nan 8.180 nan 0.000 0.559 186 G N 0.947 108.446 108.800 -2.168 0.000 2.849 186 G HA2 0.220 4.183 3.960 0.004 0.000 0.174 186 G HA3 0.220 4.183 3.960 0.004 0.000 0.174 186 G C -1.002 173.445 174.900 -0.755 0.000 1.370 186 G CA -0.784 43.365 45.100 -1.584 0.000 1.040 186 G HN 0.091 nan 8.290 nan 0.000 0.582 187 E N -0.249 119.723 120.200 -0.379 0.000 2.313 187 E HA 0.358 4.711 4.350 0.004 0.000 0.276 187 E C -0.232 176.371 176.600 0.006 0.000 1.031 187 E CA -0.308 56.018 56.400 -0.124 0.000 0.857 187 E CB 0.730 30.388 29.700 -0.070 0.000 1.040 187 E HN 0.098 nan 8.360 nan 0.000 0.408 188 K N 4.505 124.887 120.400 -0.029 0.000 2.379 188 K HA 0.175 4.497 4.320 0.004 0.000 0.284 188 K C -2.436 174.093 176.600 -0.119 0.000 1.044 188 K CA -1.511 54.736 56.287 -0.066 0.000 0.974 188 K CB 0.641 33.107 32.500 -0.057 0.000 0.962 188 K HN 0.422 nan 8.250 nan 0.000 0.474 189 P HA 0.063 nan 4.420 nan 0.000 0.266 189 P C -0.019 177.238 177.300 -0.072 0.000 1.193 189 P CA 0.258 63.229 63.100 -0.214 0.000 0.770 189 P CB 0.701 32.044 31.700 -0.595 0.000 0.836 190 A N 3.627 126.458 122.820 0.019 0.000 2.072 190 A HA 0.031 4.354 4.320 0.004 0.000 0.216 190 A C 0.976 178.606 177.584 0.076 0.000 1.156 190 A CA 0.759 52.819 52.037 0.038 0.000 0.701 190 A CB -0.327 18.698 19.000 0.042 0.000 0.816 190 A HN 0.441 nan 8.150 nan 0.000 0.458 191 I N 0.421 121.086 120.570 0.158 0.000 2.428 191 I HA 0.175 4.348 4.170 0.004 0.000 0.289 191 I C 0.887 177.151 176.117 0.246 0.000 1.019 191 I CA 0.011 61.437 61.300 0.208 0.000 1.351 191 I CB 1.329 39.493 38.000 0.275 0.000 1.412 191 I HN 0.157 nan 8.210 nan 0.000 0.513 192 K N 4.075 124.575 120.400 0.166 0.000 2.202 192 K HA 0.099 4.422 4.320 0.004 0.000 0.201 192 K C 0.558 177.284 176.600 0.211 0.000 1.051 192 K CA 0.705 57.081 56.287 0.149 0.000 0.977 192 K CB 0.535 33.081 32.500 0.078 0.000 0.792 192 K HN 0.471 nan 8.250 nan 0.000 0.469 193 K N 0.672 121.162 120.400 0.150 0.000 2.501 193 K HA 0.365 4.688 4.320 0.004 0.000 0.252 193 K C -1.506 175.069 176.600 -0.043 0.000 0.934 193 K CA -0.411 55.934 56.287 0.095 0.000 0.797 193 K CB 1.467 33.998 32.500 0.051 0.000 1.270 193 K HN -0.140 nan 8.250 nan 0.000 0.431 194 I N 2.611 123.084 120.570 -0.162 0.000 2.436 194 I HA 0.278 4.451 4.170 0.004 0.000 0.289 194 I C -0.583 175.381 176.117 -0.255 0.000 1.010 194 I CA -0.807 60.240 61.300 -0.422 0.000 1.098 194 I CB 2.277 39.707 38.000 -0.950 0.000 1.266 194 I HN 0.483 nan 8.210 nan 0.000 0.434 195 T N 5.707 120.088 114.554 -0.288 0.000 2.779 195 T HA 0.519 4.871 4.350 0.004 0.000 0.280 195 T C -0.571 174.024 174.700 -0.175 0.000 0.987 195 T CA -0.335 61.707 62.100 -0.096 0.000 0.966 195 T CB 0.484 69.296 68.868 -0.092 0.000 0.933 195 T HN 0.104 nan 8.240 nan 0.000 0.442 196 F N 3.350 123.356 119.950 0.093 0.000 2.361 196 F HA 0.378 4.908 4.527 0.005 0.000 0.364 196 F C 0.755 176.673 175.800 0.196 0.000 1.120 196 F CA -1.324 56.760 58.000 0.141 0.000 1.102 196 F CB 0.480 39.604 39.000 0.206 0.000 1.183 196 F HN 0.355 nan 8.300 nan 0.000 0.476 197 N N 2.064 120.931 118.700 0.278 0.000 2.520 197 N HA 0.169 4.912 4.740 0.004 0.000 0.273 197 N C -0.490 175.182 175.510 0.271 0.000 1.155 197 N CA -0.369 52.836 53.050 0.257 0.000 0.967 197 N CB 1.569 40.153 38.487 0.161 0.000 1.092 197 N HN 0.229 nan 8.380 nan 0.000 0.457 198 V N 3.708 123.764 119.914 0.237 0.000 2.415 198 V HA 0.195 4.318 4.120 0.004 0.000 0.267 198 V C 0.411 176.583 176.094 0.130 0.000 1.042 198 V CA -0.011 62.403 62.300 0.190 0.000 1.000 198 V CB -0.665 31.242 31.823 0.140 0.000 1.015 198 V HN 0.481 nan 8.190 nan 0.000 0.478 199 I N 7.855 128.491 120.570 0.110 0.000 2.542 199 I HA 0.298 4.470 4.170 0.004 0.000 0.278 199 I C -1.879 174.246 176.117 0.013 0.000 1.069 199 I CA -1.420 59.917 61.300 0.062 0.000 1.100 199 I CB 2.318 40.360 38.000 0.071 0.000 1.204 199 I HN 0.396 nan 8.210 nan 0.000 0.470 200 P HA -0.062 nan 4.420 nan 0.000 0.222 200 P C 0.195 177.464 177.300 -0.053 0.000 1.153 200 P CA 0.897 63.973 63.100 -0.040 0.000 0.798 200 P CB 0.229 31.914 31.700 -0.025 0.000 0.796 201 D N 0.114 120.496 120.400 -0.030 0.000 2.312 201 D HA 0.061 4.704 4.640 0.004 0.000 0.252 201 D C -1.401 174.875 176.300 -0.040 0.000 1.150 201 D CA -2.088 51.892 54.000 -0.033 0.000 0.870 201 D CB 1.556 42.347 40.800 -0.016 0.000 1.153 201 D HN 0.005 nan 8.370 nan 0.000 0.457 202 P HA -0.092 nan 4.420 nan 0.000 0.219 202 P C 1.427 178.702 177.300 -0.043 0.000 1.150 202 P CA 0.753 63.813 63.100 -0.067 0.000 0.814 202 P CB 0.344 31.987 31.700 -0.095 0.000 0.787 203 T N -0.190 114.340 114.554 -0.040 0.000 2.684 203 T HA -0.103 4.250 4.350 0.004 0.000 0.267 203 T C 1.747 176.449 174.700 0.002 0.000 1.036 203 T CA 2.342 64.425 62.100 -0.028 0.000 1.148 203 T CB -0.901 67.948 68.868 -0.031 0.000 0.863 203 T HN 0.189 nan 8.240 nan 0.000 0.436 204 T N 1.676 116.234 114.554 0.007 0.000 2.821 204 T HA -0.016 4.337 4.350 0.004 0.000 0.267 204 T C 2.074 176.803 174.700 0.049 0.000 1.046 204 T CA 0.766 62.882 62.100 0.026 0.000 1.139 204 T CB -0.153 68.728 68.868 0.021 0.000 0.871 204 T HN 0.351 nan 8.240 nan 0.000 0.454 205 R N 0.988 121.513 120.500 0.042 0.000 2.117 205 R HA -0.079 4.263 4.340 0.004 0.000 0.243 205 R C 2.757 179.135 176.300 0.130 0.000 1.143 205 R CA 1.446 57.589 56.100 0.071 0.000 0.968 205 R CB -0.468 29.852 30.300 0.034 0.000 0.863 205 R HN 0.406 nan 8.270 nan 0.000 0.444 206 A N 0.352 123.243 122.820 0.119 0.000 1.897 206 A HA -0.070 4.253 4.320 0.004 0.000 0.215 206 A C 2.335 180.073 177.584 0.258 0.000 1.181 206 A CA 1.075 53.244 52.037 0.219 0.000 0.620 206 A CB -0.331 18.720 19.000 0.086 0.000 0.821 206 A HN 0.108 nan 8.150 nan 0.000 0.443 207 V N -0.006 119.992 119.914 0.139 0.000 2.307 207 V HA -0.222 3.901 4.120 0.004 0.000 0.245 207 V C 3.063 179.203 176.094 0.077 0.000 1.045 207 V CA 1.822 64.181 62.300 0.099 0.000 1.024 207 V CB -1.235 30.621 31.823 0.056 0.000 0.651 207 V HN 0.593 nan 8.190 nan 0.000 0.449 208 A N -0.390 122.483 122.820 0.088 0.000 1.948 208 A HA -0.274 4.048 4.320 0.004 0.000 0.220 208 A C 2.104 179.731 177.584 0.072 0.000 1.177 208 A CA 2.292 54.372 52.037 0.071 0.000 0.636 208 A CB -0.673 18.378 19.000 0.086 0.000 0.815 208 A HN 0.582 nan 8.150 nan 0.000 0.449 209 F N 0.388 120.337 119.950 -0.003 0.000 2.098 209 F HA -0.034 4.495 4.527 0.002 0.000 0.294 209 F C 2.112 177.830 175.800 -0.137 0.000 1.107 209 F CA 1.878 59.844 58.000 -0.057 0.000 1.234 209 F CB -0.470 38.495 39.000 -0.058 0.000 1.002 209 F HN 0.351 nan 8.300 nan 0.000 0.472 210 E N -0.431 119.575 120.200 -0.323 0.000 2.160 210 E HA -0.247 4.105 4.350 0.004 0.000 0.195 210 E C 1.886 178.308 176.600 -0.297 0.000 0.991 210 E CA 1.783 57.894 56.400 -0.481 0.000 0.810 210 E CB -0.205 29.424 29.700 -0.119 0.000 0.742 210 E HN 0.578 nan 8.360 nan 0.000 0.466 211 T N -3.942 110.501 114.554 -0.185 0.000 3.088 211 T HA 0.195 4.548 4.350 0.004 0.000 0.259 211 T C 1.457 176.068 174.700 -0.148 0.000 1.122 211 T CA 0.670 62.700 62.100 -0.117 0.000 1.095 211 T CB 0.497 69.331 68.868 -0.056 0.000 0.930 211 T HN 0.309 nan 8.240 nan 0.000 0.508 212 G N 1.095 109.749 108.800 -0.243 0.000 2.175 212 G HA2 -0.290 3.673 3.960 0.004 0.000 0.244 212 G HA3 -0.290 3.673 3.960 0.004 0.000 0.244 212 G C 0.540 175.374 174.900 -0.110 0.000 0.982 212 G CA 0.440 45.417 45.100 -0.205 0.000 0.641 212 G HN 0.528 nan 8.290 nan 0.000 0.527 213 D N 0.451 120.806 120.400 -0.075 0.000 2.144 213 D HA 0.011 4.653 4.640 0.004 0.000 0.199 213 D C 1.695 177.988 176.300 -0.011 0.000 0.984 213 D CA 1.509 55.490 54.000 -0.032 0.000 0.834 213 D CB 0.001 40.796 40.800 -0.009 0.000 0.955 213 D HN 0.908 nan 8.370 nan 0.000 0.465 214 I N -3.231 117.350 120.570 0.019 0.000 2.910 214 I HA 0.379 4.551 4.170 0.004 0.000 0.310 214 I C -0.059 176.128 176.117 0.117 0.000 1.043 214 I CA -0.749 60.590 61.300 0.065 0.000 1.053 214 I CB 2.124 40.189 38.000 0.108 0.000 1.242 214 I HN -0.361 nan 8.210 nan 0.000 0.452 215 D N 2.108 122.585 120.400 0.128 0.000 2.422 215 D HA 0.312 4.955 4.640 0.004 0.000 0.218 215 D C 0.062 176.522 176.300 0.268 0.000 1.047 215 D CA 0.705 54.812 54.000 0.179 0.000 0.885 215 D CB 1.637 42.484 40.800 0.079 0.000 1.035 215 D HN 0.322 nan 8.370 nan 0.000 0.502 216 L N 1.058 122.391 121.223 0.184 0.000 2.455 216 L HA 0.444 4.787 4.340 0.004 0.000 0.264 216 L C -1.830 175.094 176.870 0.090 0.000 0.968 216 L CA -0.531 54.382 54.840 0.121 0.000 0.827 216 L CB 2.522 44.656 42.059 0.124 0.000 1.317 216 L HN -0.220 nan 8.230 nan 0.000 0.407 217 L N 4.414 125.652 121.223 0.025 0.000 2.410 217 L HA 0.481 4.823 4.340 0.004 0.000 0.270 217 L C -1.725 175.205 176.870 0.100 0.000 0.983 217 L CA -0.620 54.252 54.840 0.054 0.000 0.822 217 L CB 2.463 44.501 42.059 -0.036 0.000 1.285 217 L HN 0.513 nan 8.230 nan 0.000 0.409 218 Y N 2.586 122.887 120.300 0.003 0.000 2.315 218 Y HA 0.710 5.263 4.550 0.005 0.000 0.324 218 Y C -0.175 175.748 175.900 0.040 0.000 1.062 218 Y CA -0.296 57.795 58.100 -0.015 0.000 1.159 218 Y CB 1.873 40.274 38.460 -0.100 0.000 1.145 218 Y HN 0.634 nan 8.280 nan 0.000 0.442 219 G N 3.890 112.700 108.800 0.016 0.000 2.490 219 G HA2 0.216 4.178 3.960 0.004 0.000 0.308 219 G HA3 0.216 4.178 3.960 0.004 0.000 0.308 219 G C -1.601 173.236 174.900 -0.106 0.000 1.286 219 G CA -0.897 44.231 45.100 0.047 0.000 0.825 219 G HN 0.732 nan 8.290 nan 0.000 0.479 220 N N -1.110 117.534 118.700 -0.095 0.000 2.620 220 N HA 0.310 5.053 4.740 0.004 0.000 0.307 220 N C 1.206 176.604 175.510 -0.186 0.000 1.316 220 N CA 0.364 53.334 53.050 -0.134 0.000 0.931 220 N CB 0.085 38.524 38.487 -0.080 0.000 1.116 220 N HN 0.479 nan 8.380 nan 0.000 0.573 221 E N -1.841 118.254 120.200 -0.176 0.000 2.396 221 E HA -0.022 4.331 4.350 0.004 0.000 0.200 221 E C 1.293 177.778 176.600 -0.191 0.000 1.023 221 E CA 1.438 57.721 56.400 -0.195 0.000 0.857 221 E CB -1.355 28.248 29.700 -0.163 0.000 0.775 221 E HN 0.746 nan 8.360 nan 0.000 0.525 222 G N 0.240 108.933 108.800 -0.179 0.000 3.088 222 G HA2 0.059 4.022 3.960 0.004 0.000 0.217 222 G HA3 0.059 4.022 3.960 0.004 0.000 0.217 222 G C 1.152 175.943 174.900 -0.183 0.000 1.159 222 G CA 0.110 45.104 45.100 -0.177 0.000 0.760 222 G HN 0.238 nan 8.290 nan 0.000 0.550 223 L N 0.399 121.507 121.223 -0.192 0.000 2.043 223 L HA 0.118 4.461 4.340 0.004 0.000 0.212 223 L C 0.678 177.462 176.870 -0.142 0.000 1.075 223 L CA 1.695 56.430 54.840 -0.175 0.000 0.752 223 L CB -0.152 41.799 42.059 -0.180 0.000 0.891 223 L HN 0.259 nan 8.230 nan 0.000 0.432 224 L N -6.078 115.055 121.223 -0.150 0.000 2.869 224 L HA 0.578 4.920 4.340 0.004 0.000 0.265 224 L C -3.059 173.726 176.870 -0.143 0.000 1.011 224 L CA -1.988 52.781 54.840 -0.118 0.000 0.913 224 L CB -0.103 41.912 42.059 -0.073 0.000 1.490 224 L HN -0.279 nan 8.230 nan 0.000 0.410 225 P HA 0.376 nan 4.420 nan 0.000 0.271 225 P C 1.087 178.282 177.300 -0.174 0.000 1.216 225 P CA -0.134 62.875 63.100 -0.153 0.000 0.771 225 P CB 0.773 32.381 31.700 -0.153 0.000 0.864 226 L N 1.703 122.838 121.223 -0.148 0.000 2.141 226 L HA -0.164 4.178 4.340 0.004 0.000 0.209 226 L C 1.961 178.682 176.870 -0.249 0.000 1.094 226 L CA 1.464 56.240 54.840 -0.106 0.000 0.763 226 L CB -0.745 41.291 42.059 -0.038 0.000 0.908 226 L HN 0.431 nan 8.230 nan 0.000 0.437 227 D N -1.288 118.819 120.400 -0.489 0.000 2.117 227 D HA -0.188 4.455 4.640 0.004 0.000 0.197 227 D C 1.874 177.825 176.300 -0.582 0.000 0.987 227 D CA 1.856 55.290 54.000 -0.944 0.000 0.829 227 D CB -0.850 39.441 40.800 -0.848 0.000 0.961 227 D HN 0.147 nan 8.370 nan 0.000 0.460 228 T N 0.026 114.308 114.554 -0.452 0.000 2.746 228 T HA -0.107 4.246 4.350 0.004 0.000 0.267 228 T C 1.477 175.722 174.700 -0.759 0.000 1.039 228 T CA 1.024 62.768 62.100 -0.593 0.000 1.142 228 T CB -0.661 67.866 68.868 -0.569 0.000 0.866 228 T HN 0.153 nan 8.240 nan 0.000 0.444 229 F N 2.507 122.093 119.950 -0.607 0.000 2.065 229 F HA -0.170 4.363 4.527 0.010 0.000 0.298 229 F C 2.494 178.146 175.800 -0.245 0.000 1.112 229 F CA 1.264 59.026 58.000 -0.397 0.000 1.212 229 F CB -0.902 37.953 39.000 -0.242 0.000 0.975 229 F HN 0.157 nan 8.300 nan 0.000 0.476 230 A N 0.386 123.027 122.820 -0.298 0.000 1.917 230 A HA -0.283 4.040 4.320 0.004 0.000 0.219 230 A C 2.401 179.845 177.584 -0.232 0.000 1.182 230 A CA 2.084 53.966 52.037 -0.259 0.000 0.633 230 A CB -0.981 17.931 19.000 -0.146 0.000 0.819 230 A HN 0.539 nan 8.150 nan 0.000 0.448 231 R N -1.816 118.542 120.500 -0.237 0.000 2.092 231 R HA -0.104 4.238 4.340 0.004 0.000 0.231 231 R C 1.736 178.085 176.300 0.081 0.000 1.119 231 R CA 1.553 57.600 56.100 -0.088 0.000 0.970 231 R CB -0.365 29.878 30.300 -0.095 0.000 0.864 231 R HN 0.400 nan 8.270 nan 0.000 0.440 232 F N 1.216 121.101 119.950 -0.107 0.000 2.134 232 F HA -0.154 4.374 4.527 0.001 0.000 0.299 232 F C 2.763 178.547 175.800 -0.026 0.000 1.097 232 F CA 1.429 59.436 58.000 0.012 0.000 1.264 232 F CB -1.218 37.701 39.000 -0.135 0.000 1.001 232 F HN 0.190 nan 8.300 nan 0.000 0.479 233 S N -0.393 115.248 115.700 -0.098 0.000 2.419 233 S HA -0.247 4.226 4.470 0.004 0.000 0.235 233 S C 1.711 176.287 174.600 -0.040 0.000 1.019 233 S CA 1.309 59.400 58.200 -0.182 0.000 0.982 233 S CB -0.626 62.331 63.200 -0.404 0.000 0.789 233 S HN 0.534 nan 8.310 nan 0.000 0.490 234 Q N 0.710 120.516 119.800 0.009 0.000 2.425 234 Q HA 0.271 4.613 4.340 0.004 0.000 0.204 234 Q C -0.081 175.946 176.000 0.045 0.000 0.933 234 Q CA 0.077 55.896 55.803 0.026 0.000 0.939 234 Q CB 0.171 28.925 28.738 0.028 0.000 1.044 234 Q HN 0.501 nan 8.270 nan 0.000 0.513 235 N N -0.024 118.725 118.700 0.081 0.000 2.448 235 N HA 0.154 4.897 4.740 0.004 0.000 0.279 235 N C -2.350 173.124 175.510 -0.060 0.000 1.025 235 N CA -2.162 50.898 53.050 0.017 0.000 0.898 235 N CB 1.653 40.181 38.487 0.069 0.000 1.303 235 N HN -0.207 nan 8.380 nan 0.000 0.495 236 P HA 0.008 nan 4.420 nan 0.000 0.230 236 P C 0.837 178.037 177.300 -0.167 0.000 1.158 236 P CA 0.446 63.499 63.100 -0.078 0.000 0.769 236 P CB 0.209 31.875 31.700 -0.057 0.000 0.807 237 A N -1.535 121.066 122.820 -0.366 0.000 2.024 237 A HA -0.119 4.204 4.320 0.004 0.000 0.220 237 A C 0.627 177.856 177.584 -0.591 0.000 1.164 237 A CA 1.187 52.876 52.037 -0.581 0.000 0.643 237 A CB -1.001 17.452 19.000 -0.912 0.000 0.806 237 A HN 0.157 nan 8.150 nan 0.000 0.451 238 Y N -2.670 117.641 120.300 0.019 0.000 2.650 238 Y HA 0.654 5.206 4.550 0.004 0.000 0.331 238 Y C 0.087 176.078 175.900 0.153 0.000 1.082 238 Y CA -1.816 56.336 58.100 0.088 0.000 1.171 238 Y CB 0.629 39.097 38.460 0.013 0.000 1.326 238 Y HN 0.241 nan 8.280 nan 0.000 0.513 239 H N -0.051 119.159 119.070 0.234 0.000 2.689 239 H HA 0.601 5.159 4.556 0.003 0.000 0.346 239 H C -1.090 174.285 175.328 0.078 0.000 1.037 239 H CA -0.748 55.369 56.048 0.115 0.000 1.234 239 H CB 1.304 31.118 29.762 0.086 0.000 1.572 239 H HN 0.737 nan 8.280 nan 0.000 0.524 240 T N 2.228 116.545 114.554 -0.395 0.000 2.908 240 T HA 0.674 5.027 4.350 0.004 0.000 0.290 240 T C -0.568 173.916 174.700 -0.359 0.000 1.034 240 T CA -0.995 60.934 62.100 -0.285 0.000 1.010 240 T CB 2.222 70.919 68.868 -0.284 0.000 1.068 240 T HN 0.651 nan 8.240 nan 0.000 0.481 241 Q N 0.345 120.122 119.800 -0.038 0.000 2.456 241 Q HA 0.734 5.077 4.340 0.004 0.000 0.284 241 Q C -1.948 174.169 176.000 0.195 0.000 1.061 241 Q CA -1.077 54.756 55.803 0.050 0.000 0.799 241 Q CB 2.929 31.689 28.738 0.036 0.000 1.445 241 Q HN 0.636 nan 8.270 nan 0.000 0.411 242 L N 1.163 122.488 121.223 0.170 0.000 2.476 242 L HA 0.467 4.810 4.340 0.004 0.000 0.269 242 L C -0.566 176.314 176.870 0.016 0.000 0.965 242 L CA -0.112 54.770 54.840 0.070 0.000 0.845 242 L CB 2.143 44.269 42.059 0.112 0.000 1.259 242 L HN 0.831 nan 8.230 nan 0.000 0.403 243 S N 3.202 118.795 115.700 -0.178 0.000 2.641 243 S HA 0.480 4.953 4.470 0.004 0.000 0.261 243 S C 0.041 174.527 174.600 -0.190 0.000 1.257 243 S CA -0.573 57.415 58.200 -0.354 0.000 0.983 243 S CB 0.504 63.136 63.200 -0.947 0.000 0.990 243 S HN 0.713 nan 8.310 nan 0.000 0.572 244 Q N 0.936 120.635 119.800 -0.169 0.000 2.417 244 Q HA 0.301 4.644 4.340 0.004 0.000 0.241 244 Q C -2.330 173.596 176.000 -0.123 0.000 1.008 244 Q CA -1.655 54.085 55.803 -0.105 0.000 0.901 244 Q CB -0.418 28.276 28.738 -0.073 0.000 1.259 244 Q HN 0.468 nan 8.270 nan 0.000 0.489 245 P HA -0.103 nan 4.420 nan 0.000 0.265 245 P C -0.077 177.179 177.300 -0.074 0.000 1.187 245 P CA 0.714 63.779 63.100 -0.058 0.000 0.766 245 P CB 0.316 32.012 31.700 -0.007 0.000 0.820 246 I N -0.183 120.352 120.570 -0.058 0.000 4.032 246 I HA 0.353 4.526 4.170 0.004 0.000 0.313 246 I C 0.528 176.645 176.117 -0.001 0.000 1.272 246 I CA 0.192 61.470 61.300 -0.037 0.000 1.307 246 I CB 0.211 38.185 38.000 -0.043 0.000 1.155 246 I HN 0.312 nan 8.210 nan 0.000 0.431 247 E N 0.994 121.195 120.200 0.002 0.000 2.432 247 E HA 0.363 4.716 4.350 0.004 0.000 0.279 247 E C -1.387 175.224 176.600 0.017 0.000 1.099 247 E CA -0.795 55.603 56.400 -0.003 0.000 0.859 247 E CB 1.339 31.034 29.700 -0.009 0.000 1.402 247 E HN -0.036 nan 8.360 nan 0.000 0.451 248 T N 0.662 115.168 114.554 -0.080 0.000 2.859 248 T HA 0.525 4.878 4.350 0.004 0.000 0.281 248 T C -0.484 174.103 174.700 -0.188 0.000 1.005 248 T CA -0.580 61.471 62.100 -0.081 0.000 1.025 248 T CB 1.511 70.269 68.868 -0.184 0.000 0.977 248 T HN 0.318 nan 8.240 nan 0.000 0.458 249 V N 5.045 124.866 119.914 -0.154 0.000 2.628 249 V HA 0.809 4.931 4.120 0.004 0.000 0.306 249 V C -0.063 175.965 176.094 -0.110 0.000 1.045 249 V CA -0.657 61.574 62.300 -0.116 0.000 0.905 249 V CB 1.519 33.300 31.823 -0.070 0.000 0.997 249 V HN 0.962 nan 8.190 nan 0.000 0.436 250 M N 4.812 124.387 119.600 -0.041 0.000 3.012 250 M HA 0.579 5.062 4.480 0.004 0.000 0.272 250 M C -2.588 173.741 176.300 0.047 0.000 1.187 250 M CA -0.691 54.591 55.300 -0.030 0.000 0.813 250 M CB 2.024 34.559 32.600 -0.109 0.000 1.626 250 M HN 0.350 nan 8.290 nan 0.000 0.507 251 L N 1.839 123.067 121.223 0.009 0.000 2.322 251 L HA 0.825 5.168 4.340 0.004 0.000 0.279 251 L C 0.217 177.164 176.870 0.129 0.000 1.036 251 L CA -0.882 53.938 54.840 -0.034 0.000 0.807 251 L CB 1.634 43.591 42.059 -0.170 0.000 1.226 251 L HN 0.893 nan 8.230 nan 0.000 0.433 252 A N 4.433 127.324 122.820 0.117 0.000 2.274 252 A HA 0.712 5.034 4.320 0.004 0.000 0.309 252 A C -0.534 177.068 177.584 0.030 0.000 1.226 252 A CA -0.476 51.633 52.037 0.119 0.000 0.853 252 A CB 0.356 19.443 19.000 0.145 0.000 1.146 252 A HN 0.652 nan 8.150 nan 0.000 0.518 253 L N 2.584 123.786 121.223 -0.035 0.000 2.295 253 L HA 0.347 4.689 4.340 0.004 0.000 0.285 253 L C 0.404 177.277 176.870 0.005 0.000 1.035 253 L CA -0.910 53.926 54.840 -0.008 0.000 0.806 253 L CB 1.105 43.117 42.059 -0.078 0.000 1.214 253 L HN 0.686 nan 8.230 nan 0.000 0.426 254 N N 1.773 120.496 118.700 0.038 0.000 2.400 254 N HA -0.018 4.724 4.740 0.004 0.000 0.267 254 N C 1.102 176.534 175.510 -0.132 0.000 1.208 254 N CA 0.052 53.032 53.050 -0.118 0.000 0.951 254 N CB 1.134 39.412 38.487 -0.348 0.000 1.227 254 N HN 0.772 nan 8.380 nan 0.000 0.488 255 T N 0.236 114.710 114.554 -0.133 0.000 3.113 255 T HA 0.038 4.391 4.350 0.004 0.000 0.263 255 T C 1.080 175.714 174.700 -0.109 0.000 1.143 255 T CA 0.682 62.712 62.100 -0.115 0.000 1.090 255 T CB 0.092 68.888 68.868 -0.120 0.000 0.922 255 T HN 0.371 nan 8.240 nan 0.000 0.521 256 A N -0.011 122.727 122.820 -0.138 0.000 2.535 256 A HA 0.464 4.787 4.320 0.004 0.000 0.273 256 A C 0.514 178.024 177.584 -0.124 0.000 1.267 256 A CA -0.530 51.433 52.037 -0.124 0.000 0.940 256 A CB 0.195 19.112 19.000 -0.139 0.000 1.101 256 A HN 0.251 nan 8.150 nan 0.000 0.521 257 K N 0.866 121.192 120.400 -0.124 0.000 2.471 257 K HA 0.617 4.940 4.320 0.004 0.000 0.252 257 K C -0.584 175.983 176.600 -0.056 0.000 0.938 257 K CA -0.340 55.884 56.287 -0.104 0.000 0.796 257 K CB 1.920 34.324 32.500 -0.159 0.000 1.161 257 K HN 0.221 nan 8.250 nan 0.000 0.425 258 A N 4.703 127.512 122.820 -0.019 0.000 2.511 258 A HA 0.226 4.548 4.320 0.004 0.000 0.242 258 A C -1.658 175.936 177.584 0.017 0.000 1.069 258 A CA -0.588 51.468 52.037 0.031 0.000 0.763 258 A CB -0.052 18.987 19.000 0.065 0.000 1.001 258 A HN 0.546 nan 8.150 nan 0.000 0.498 259 P HA 0.045 nan 4.420 nan 0.000 0.267 259 P C 0.910 178.182 177.300 -0.047 0.000 1.289 259 P CA 0.665 63.785 63.100 0.033 0.000 0.866 259 P CB -0.004 31.639 31.700 -0.095 0.000 1.309 260 T N -2.276 112.236 114.554 -0.071 0.000 3.113 260 T HA -0.113 4.240 4.350 0.004 0.000 0.263 260 T C 1.577 176.242 174.700 -0.059 0.000 1.143 260 T CA 0.586 62.638 62.100 -0.080 0.000 1.090 260 T CB -1.085 67.737 68.868 -0.078 0.000 0.922 260 T HN 0.184 nan 8.240 nan 0.000 0.521 261 N N 1.607 120.285 118.700 -0.036 0.000 2.443 261 N HA -0.124 4.619 4.740 0.004 0.000 0.184 261 N C 0.188 175.695 175.510 -0.004 0.000 1.037 261 N CA 0.564 53.597 53.050 -0.029 0.000 0.896 261 N CB -0.146 38.331 38.487 -0.018 0.000 0.959 261 N HN 0.552 nan 8.380 nan 0.000 0.442 262 E N 0.461 120.675 120.200 0.023 0.000 2.146 262 E HA 0.084 4.437 4.350 0.004 0.000 0.282 262 E C 0.676 177.289 176.600 0.021 0.000 0.989 262 E CA -0.584 55.850 56.400 0.057 0.000 0.799 262 E CB 1.766 31.565 29.700 0.165 0.000 1.088 262 E HN 0.027 nan 8.360 nan 0.000 0.397 263 L N 4.639 125.872 121.223 0.017 0.000 2.013 263 L HA -0.241 4.102 4.340 0.004 0.000 0.212 263 L C 1.970 178.844 176.870 0.006 0.000 1.073 263 L CA 2.569 57.409 54.840 -0.001 0.000 0.753 263 L CB -0.585 41.477 42.059 0.005 0.000 0.890 263 L HN 0.691 nan 8.230 nan 0.000 0.432 264 A N -1.385 121.458 122.820 0.038 0.000 1.933 264 A HA -0.133 4.190 4.320 0.004 0.000 0.218 264 A C 2.294 179.881 177.584 0.005 0.000 1.175 264 A CA 1.867 53.933 52.037 0.049 0.000 0.628 264 A CB -1.056 18.002 19.000 0.097 0.000 0.814 264 A HN 0.334 nan 8.150 nan 0.000 0.444 265 V N 0.129 120.022 119.914 -0.035 0.000 2.261 265 V HA -0.278 3.845 4.120 0.004 0.000 0.246 265 V C 2.640 178.667 176.094 -0.112 0.000 1.047 265 V CA 2.274 64.481 62.300 -0.154 0.000 1.015 265 V CB -0.772 30.889 31.823 -0.271 0.000 0.642 265 V HN 0.554 nan 8.190 nan 0.000 0.446 266 R N -0.279 120.170 120.500 -0.085 0.000 2.105 266 R HA -0.192 4.151 4.340 0.004 0.000 0.239 266 R C 2.244 178.497 176.300 -0.079 0.000 1.135 266 R CA 1.656 57.703 56.100 -0.088 0.000 0.967 266 R CB -0.314 29.932 30.300 -0.091 0.000 0.861 266 R HN 0.626 nan 8.270 nan 0.000 0.442 267 E N 0.474 120.647 120.200 -0.045 0.000 2.072 267 E HA -0.138 4.215 4.350 0.004 0.000 0.191 267 E C 2.081 178.714 176.600 0.055 0.000 0.985 267 E CA 1.013 57.404 56.400 -0.015 0.000 0.801 267 E CB -0.053 29.674 29.700 0.046 0.000 0.750 267 E HN 0.356 nan 8.360 nan 0.000 0.452 268 A N 1.250 124.106 122.820 0.060 0.000 1.902 268 A HA -0.162 4.161 4.320 0.004 0.000 0.217 268 A C 2.184 179.797 177.584 0.048 0.000 1.181 268 A CA 1.012 53.106 52.037 0.094 0.000 0.623 268 A CB -0.633 18.372 19.000 0.008 0.000 0.818 268 A HN 0.131 nan 8.150 nan 0.000 0.443 269 L N -0.266 120.938 121.223 -0.032 0.000 2.046 269 L HA -0.193 4.150 4.340 0.004 0.000 0.208 269 L C 1.981 178.820 176.870 -0.051 0.000 1.077 269 L CA 1.244 56.054 54.840 -0.050 0.000 0.747 269 L CB -0.782 41.226 42.059 -0.085 0.000 0.896 269 L HN 0.415 nan 8.230 nan 0.000 0.432 270 N N -0.767 117.868 118.700 -0.109 0.000 2.585 270 N HA -0.164 4.578 4.740 0.004 0.000 0.188 270 N C 1.106 176.446 175.510 -0.284 0.000 1.102 270 N CA 1.125 54.051 53.050 -0.206 0.000 0.920 270 N CB 0.134 38.444 38.487 -0.296 0.000 0.963 270 N HN 0.402 nan 8.380 nan 0.000 0.447 271 Y N -0.611 119.686 120.300 -0.004 0.000 2.430 271 Y HA 0.325 4.877 4.550 0.004 0.000 0.248 271 Y C 1.920 177.856 175.900 0.059 0.000 1.108 271 Y CA -0.371 57.736 58.100 0.012 0.000 1.264 271 Y CB 0.179 38.624 38.460 -0.024 0.000 1.172 271 Y HN -0.045 nan 8.280 nan 0.000 0.520 272 A N -0.364 122.565 122.820 0.183 0.000 2.021 272 A HA 0.147 4.469 4.320 0.004 0.000 0.216 272 A C 0.718 178.445 177.584 0.239 0.000 1.163 272 A CA 0.568 52.712 52.037 0.178 0.000 0.676 272 A CB -0.427 18.620 19.000 0.078 0.000 0.818 272 A HN -0.003 nan 8.150 nan 0.000 0.453 273 V N 1.744 121.749 119.914 0.152 0.000 2.439 273 V HA 0.179 4.302 4.120 0.004 0.000 0.282 273 V C -0.063 175.983 176.094 -0.079 0.000 1.039 273 V CA -0.804 61.509 62.300 0.022 0.000 0.913 273 V CB 1.265 33.065 31.823 -0.038 0.000 0.983 273 V HN 0.467 nan 8.190 nan 0.000 0.460 274 N N 4.116 122.539 118.700 -0.461 0.000 2.663 274 N HA 0.160 4.903 4.740 0.004 0.000 0.250 274 N C 0.959 176.256 175.510 -0.356 0.000 1.129 274 N CA -0.003 52.543 53.050 -0.839 0.000 0.995 274 N CB 0.498 38.165 38.487 -1.366 0.000 1.324 274 N HN 0.583 nan 8.380 nan 0.000 0.512 275 K N 1.631 121.912 120.400 -0.197 0.000 2.057 275 K HA -0.126 4.196 4.320 0.004 0.000 0.207 275 K C 1.645 178.168 176.600 -0.128 0.000 1.049 275 K CA 0.995 57.201 56.287 -0.135 0.000 0.931 275 K CB 0.175 32.615 32.500 -0.100 0.000 0.714 275 K HN 0.354 nan 8.250 nan 0.000 0.440 276 K N 0.788 121.118 120.400 -0.116 0.000 2.057 276 K HA -0.147 4.176 4.320 0.004 0.000 0.207 276 K C 2.298 178.830 176.600 -0.114 0.000 1.049 276 K CA 1.605 57.836 56.287 -0.094 0.000 0.931 276 K CB -0.157 32.306 32.500 -0.061 0.000 0.714 276 K HN 0.061 nan 8.250 nan 0.000 0.440 277 S N 0.951 116.559 115.700 -0.152 0.000 2.423 277 S HA -0.112 4.360 4.470 0.004 0.000 0.231 277 S C 1.982 176.502 174.600 -0.133 0.000 1.014 277 S CA 0.788 58.900 58.200 -0.146 0.000 0.965 277 S CB -0.128 62.968 63.200 -0.173 0.000 0.785 277 S HN 0.413 nan 8.310 nan 0.000 0.495 278 L N 0.365 121.506 121.223 -0.137 0.000 2.027 278 L HA 0.023 4.366 4.340 0.004 0.000 0.206 278 L C 2.233 179.047 176.870 -0.093 0.000 1.074 278 L CA 1.406 56.180 54.840 -0.110 0.000 0.745 278 L CB -0.405 41.591 42.059 -0.105 0.000 0.898 278 L HN 0.301 nan 8.230 nan 0.000 0.433 279 I N 0.676 121.190 120.570 -0.092 0.000 2.113 279 I HA -0.387 3.785 4.170 0.004 0.000 0.242 279 I C 1.977 178.050 176.117 -0.073 0.000 1.064 279 I CA 1.906 63.160 61.300 -0.076 0.000 1.320 279 I CB -0.444 37.513 38.000 -0.072 0.000 1.028 279 I HN 0.372 nan 8.210 nan 0.000 0.406 280 D N -0.318 120.022 120.400 -0.099 0.000 2.178 280 D HA -0.152 4.491 4.640 0.004 0.000 0.201 280 D C 1.903 178.107 176.300 -0.160 0.000 0.980 280 D CA 1.290 55.204 54.000 -0.144 0.000 0.842 280 D CB -0.464 40.245 40.800 -0.152 0.000 0.948 280 D HN 0.517 nan 8.370 nan 0.000 0.472 281 N N -0.557 118.077 118.700 -0.110 0.000 2.368 281 N HA 0.075 4.818 4.740 0.004 0.000 0.178 281 N C 1.524 177.012 175.510 -0.037 0.000 1.021 281 N CA 0.610 53.609 53.050 -0.084 0.000 0.875 281 N CB 0.368 38.807 38.487 -0.080 0.000 1.020 281 N HN 0.041 nan 8.380 nan 0.000 0.433 282 A N 0.148 122.941 122.820 -0.044 0.000 2.115 282 A HA 0.232 4.555 4.320 0.004 0.000 0.211 282 A C 1.429 179.005 177.584 -0.013 0.000 1.169 282 A CA 0.365 52.379 52.037 -0.038 0.000 0.787 282 A CB 0.250 19.205 19.000 -0.074 0.000 0.858 282 A HN 0.137 nan 8.150 nan 0.000 0.474 283 L N -3.234 117.988 121.223 -0.001 0.000 2.966 283 L HA 0.242 4.585 4.340 0.004 0.000 0.262 283 L C 0.140 177.075 176.870 0.109 0.000 1.165 283 L CA -0.153 54.696 54.840 0.015 0.000 0.978 283 L CB -0.009 42.027 42.059 -0.037 0.000 1.337 283 L HN 0.418 nan 8.230 nan 0.000 0.563 284 Y N 2.094 122.365 120.300 -0.048 0.000 3.305 284 Y HA -0.275 4.275 4.550 -0.000 0.000 0.212 284 Y C 1.372 177.264 175.900 -0.015 0.000 1.248 284 Y CA 0.710 58.793 58.100 -0.029 0.000 1.359 284 Y CB -1.268 37.180 38.460 -0.020 0.000 1.407 284 Y HN 0.480 nan 8.280 nan 0.000 0.572 285 G N 0.005 108.801 108.800 -0.007 0.000 2.258 285 G HA2 -0.387 3.575 3.960 0.004 0.000 0.274 285 G HA3 -0.387 3.575 3.960 0.004 0.000 0.274 285 G C 0.793 175.719 174.900 0.045 0.000 1.021 285 G CA 1.157 46.254 45.100 -0.005 0.000 0.798 285 G HN 1.291 nan 8.290 nan 0.000 0.507 286 T N -4.205 110.386 114.554 0.062 0.000 3.040 286 T HA 0.442 4.795 4.350 0.004 0.000 0.250 286 T C 0.822 175.526 174.700 0.005 0.000 1.058 286 T CA 0.831 62.970 62.100 0.065 0.000 0.988 286 T CB 0.622 69.540 68.868 0.083 0.000 0.993 286 T HN 0.358 nan 8.240 nan 0.000 0.519 287 Q N 0.448 120.239 119.800 -0.014 0.000 2.572 287 Q HA 0.521 4.864 4.340 0.004 0.000 0.284 287 Q C -1.018 174.970 176.000 -0.020 0.000 1.091 287 Q CA -0.742 55.042 55.803 -0.031 0.000 0.840 287 Q CB 1.406 30.110 28.738 -0.057 0.000 1.433 287 Q HN 0.330 nan 8.270 nan 0.000 0.471 288 Q N 0.357 120.151 119.800 -0.010 0.000 2.306 288 Q HA 0.437 4.779 4.340 0.004 0.000 0.265 288 Q C -0.811 175.150 176.000 -0.065 0.000 1.022 288 Q CA -0.682 55.125 55.803 0.007 0.000 0.853 288 Q CB 2.131 30.923 28.738 0.090 0.000 1.327 288 Q HN 0.391 nan 8.270 nan 0.000 0.449 289 V N 2.109 121.982 119.914 -0.069 0.000 2.599 289 V HA 0.117 4.239 4.120 0.004 0.000 0.300 289 V C 0.127 176.051 176.094 -0.284 0.000 1.034 289 V CA 0.219 62.435 62.300 -0.139 0.000 1.115 289 V CB 0.556 32.337 31.823 -0.070 0.000 0.934 289 V HN 0.774 nan 8.190 nan 0.000 0.485 290 A N 3.577 126.088 122.820 -0.515 0.000 2.317 290 A HA 0.612 4.934 4.320 0.004 0.000 0.327 290 A C 0.387 177.766 177.584 -0.341 0.000 1.178 290 A CA -0.574 50.907 52.037 -0.926 0.000 0.817 290 A CB 0.775 18.895 19.000 -1.468 0.000 1.189 290 A HN 0.829 nan 8.150 nan 0.000 0.489 291 D N 0.383 120.725 120.400 -0.098 0.000 2.423 291 D HA 0.099 4.741 4.640 0.004 0.000 0.212 291 D C 0.547 176.918 176.300 0.118 0.000 1.060 291 D CA 1.599 55.615 54.000 0.027 0.000 0.872 291 D CB 0.758 41.605 40.800 0.077 0.000 1.012 291 D HN 0.719 nan 8.370 nan 0.000 0.503 292 T N -1.952 112.695 114.554 0.154 0.000 2.883 292 T HA 0.300 4.652 4.350 0.004 0.000 0.296 292 T C 0.906 175.665 174.700 0.100 0.000 1.117 292 T CA -0.764 61.443 62.100 0.179 0.000 1.006 292 T CB 2.046 70.973 68.868 0.098 0.000 1.191 292 T HN -0.176 nan 8.240 nan 0.000 0.508 293 L N 0.140 121.366 121.223 0.005 0.000 2.012 293 L HA 0.273 4.616 4.340 0.004 0.000 0.210 293 L C -0.061 176.464 176.870 -0.575 0.000 1.073 293 L CA 1.626 56.251 54.840 -0.360 0.000 0.748 293 L CB -0.788 41.000 42.059 -0.452 0.000 0.891 293 L HN 0.684 nan 8.230 nan 0.000 0.431 294 F N -0.222 119.706 119.950 -0.037 0.000 2.458 294 F HA 0.633 5.162 4.527 0.004 0.000 0.330 294 F C 0.844 176.573 175.800 -0.118 0.000 1.082 294 F CA -0.788 57.159 58.000 -0.089 0.000 0.995 294 F CB 0.564 39.488 39.000 -0.126 0.000 1.170 294 F HN -0.007 nan 8.300 nan 0.000 0.478 295 A N 3.234 125.891 122.820 -0.272 0.000 2.507 295 A HA 0.234 4.556 4.320 0.004 0.000 0.235 295 A C -1.684 175.778 177.584 -0.204 0.000 1.070 295 A CA -0.946 50.727 52.037 -0.606 0.000 0.768 295 A CB -0.251 18.080 19.000 -1.116 0.000 1.011 295 A HN 0.626 nan 8.150 nan 0.000 0.502 296 P HA -0.151 nan 4.420 nan 0.000 0.219 296 P C 1.475 178.717 177.300 -0.096 0.000 1.146 296 P CA 1.883 64.936 63.100 -0.078 0.000 0.808 296 P CB 0.019 31.687 31.700 -0.052 0.000 0.779 297 S N -2.065 113.556 115.700 -0.131 0.000 2.522 297 S HA 0.010 4.482 4.470 0.004 0.000 0.227 297 S C 0.920 175.453 174.600 -0.113 0.000 0.986 297 S CA -0.013 58.119 58.200 -0.114 0.000 0.929 297 S CB -1.177 61.953 63.200 -0.117 0.000 0.769 297 S HN -0.121 nan 8.310 nan 0.000 0.529 298 V N 4.023 123.865 119.914 -0.120 0.000 2.740 298 V HA 0.208 4.331 4.120 0.004 0.000 0.303 298 V C -2.111 173.893 176.094 -0.150 0.000 1.054 298 V CA -1.580 60.650 62.300 -0.117 0.000 1.106 298 V CB 0.411 32.177 31.823 -0.095 0.000 0.957 298 V HN 0.260 nan 8.190 nan 0.000 0.486 299 P HA 0.070 nan 4.420 nan 0.000 0.265 299 P C -0.403 176.773 177.300 -0.207 0.000 1.193 299 P CA 0.506 63.471 63.100 -0.225 0.000 0.765 299 P CB -0.024 31.594 31.700 -0.137 0.000 0.823 300 Y N 0.635 120.816 120.300 -0.197 0.000 4.881 300 Y HA -0.287 4.266 4.550 0.005 0.000 0.241 300 Y C 1.311 177.108 175.900 -0.172 0.000 0.985 300 Y CA 1.033 59.006 58.100 -0.212 0.000 1.976 300 Y CB -2.536 35.646 38.460 -0.462 0.000 1.528 300 Y HN 0.473 nan 8.280 nan 0.000 0.581 301 A N -0.610 122.175 122.820 -0.057 0.000 2.469 301 A HA 0.197 4.520 4.320 0.004 0.000 0.245 301 A C 0.813 178.391 177.584 -0.010 0.000 1.221 301 A CA 0.021 52.044 52.037 -0.023 0.000 0.946 301 A CB 0.098 19.075 19.000 -0.039 0.000 1.049 301 A HN 0.408 nan 8.150 nan 0.000 0.529 302 N N 1.380 120.063 118.700 -0.027 0.000 2.663 302 N HA 0.290 5.032 4.740 0.004 0.000 0.250 302 N C -0.026 175.480 175.510 -0.006 0.000 1.129 302 N CA -0.033 53.002 53.050 -0.025 0.000 0.995 302 N CB 0.280 38.743 38.487 -0.041 0.000 1.324 302 N HN 0.377 nan 8.380 nan 0.000 0.512 303 L N 1.296 122.518 121.223 -0.002 0.000 2.858 303 L HA 0.299 4.641 4.340 0.004 0.000 0.251 303 L C 1.388 178.255 176.870 -0.004 0.000 1.149 303 L CA -0.022 54.823 54.840 0.008 0.000 0.955 303 L CB 0.376 42.448 42.059 0.023 0.000 1.289 303 L HN 0.552 nan 8.230 nan 0.000 0.542 304 G N 1.529 110.320 108.800 -0.015 0.000 2.225 304 G HA2 -0.290 3.673 3.960 0.004 0.000 0.267 304 G HA3 -0.290 3.673 3.960 0.004 0.000 0.267 304 G C 0.305 175.186 174.900 -0.031 0.000 1.024 304 G CA -0.054 45.038 45.100 -0.013 0.000 0.784 304 G HN 0.235 nan 8.290 nan 0.000 0.507 305 L N -0.700 120.471 121.223 -0.087 0.000 2.543 305 L HA 0.137 4.479 4.340 0.004 0.000 0.285 305 L C 1.202 178.008 176.870 -0.107 0.000 1.236 305 L CA 0.388 55.116 54.840 -0.187 0.000 0.871 305 L CB 0.380 42.127 42.059 -0.519 0.000 1.121 305 L HN 0.159 nan 8.230 nan 0.000 0.501 306 K N 4.596 124.996 120.400 0.001 0.000 2.312 306 K HA 0.248 4.571 4.320 0.004 0.000 0.287 306 K C -2.077 174.627 176.600 0.173 0.000 1.062 306 K CA -1.467 54.875 56.287 0.091 0.000 0.934 306 K CB 0.750 33.323 32.500 0.121 0.000 1.027 306 K HN 0.279 nan 8.250 nan 0.000 0.478 307 P HA 0.027 nan 4.420 nan 0.000 0.272 307 P C -0.972 176.370 177.300 0.069 0.000 1.240 307 P CA -0.391 62.780 63.100 0.119 0.000 0.791 307 P CB 0.888 32.635 31.700 0.078 0.000 0.978 308 S N 1.011 116.679 115.700 -0.055 0.000 2.520 308 S HA 0.239 4.712 4.470 0.004 0.000 0.324 308 S C 0.130 174.654 174.600 -0.127 0.000 1.069 308 S CA -0.470 57.550 58.200 -0.299 0.000 1.121 308 S CB 0.532 63.262 63.200 -0.783 0.000 0.971 308 S HN 0.356 nan 8.310 nan 0.000 0.463 309 Q N 0.947 120.807 119.800 0.100 0.000 2.189 309 Q HA 0.323 4.666 4.340 0.004 0.000 0.193 309 Q C -0.760 175.394 176.000 0.256 0.000 1.034 309 Q CA -0.751 55.143 55.803 0.152 0.000 1.062 309 Q CB 0.582 29.405 28.738 0.140 0.000 1.118 309 Q HN 0.689 nan 8.270 nan 0.000 0.569 310 Y N 1.704 122.060 120.300 0.093 0.000 2.531 310 Y HA 0.110 4.663 4.550 0.005 0.000 0.347 310 Y C -1.038 174.923 175.900 0.101 0.000 1.024 310 Y CA 0.095 58.248 58.100 0.088 0.000 1.306 310 Y CB 0.308 38.788 38.460 0.033 0.000 1.149 310 Y HN 0.372 nan 8.280 nan 0.000 0.527 311 D N 8.785 129.037 120.400 -0.248 0.000 2.445 311 D HA 0.221 4.864 4.640 0.004 0.000 0.236 311 D C -2.435 173.702 176.300 -0.271 0.000 1.315 311 D CA -1.705 52.097 54.000 -0.330 0.000 0.924 311 D CB 1.464 42.152 40.800 -0.188 0.000 1.447 311 D HN 0.267 nan 8.370 nan 0.000 0.532 312 P HA -0.148 nan 4.420 nan 0.000 0.215 312 P C 1.495 178.718 177.300 -0.129 0.000 1.153 312 P CA 1.158 64.165 63.100 -0.155 0.000 0.853 312 P CB 0.531 32.155 31.700 -0.126 0.000 0.788 313 Q N -0.067 119.639 119.800 -0.157 0.000 2.045 313 Q HA -0.242 4.100 4.340 0.004 0.000 0.206 313 Q C 2.340 178.248 176.000 -0.153 0.000 0.991 313 Q CA 1.931 57.656 55.803 -0.131 0.000 0.851 313 Q CB -0.484 28.177 28.738 -0.129 0.000 0.911 313 Q HN 0.192 nan 8.270 nan 0.000 0.418 314 K N -0.069 120.189 120.400 -0.235 0.000 2.103 314 K HA -0.180 4.143 4.320 0.004 0.000 0.207 314 K C 1.933 178.362 176.600 -0.284 0.000 1.048 314 K CA 1.150 57.236 56.287 -0.334 0.000 0.930 314 K CB -0.131 32.000 32.500 -0.615 0.000 0.716 314 K HN 0.222 nan 8.250 nan 0.000 0.444 315 A N 1.327 124.032 122.820 -0.191 0.000 1.877 315 A HA -0.169 4.154 4.320 0.004 0.000 0.216 315 A C 1.885 179.452 177.584 -0.030 0.000 1.186 315 A CA 1.594 53.609 52.037 -0.037 0.000 0.620 315 A CB -0.357 18.674 19.000 0.051 0.000 0.822 315 A HN 0.269 nan 8.150 nan 0.000 0.443 316 K N -0.396 119.979 120.400 -0.041 0.000 2.097 316 K HA -0.100 4.223 4.320 0.004 0.000 0.206 316 K C 2.259 178.853 176.600 -0.010 0.000 1.049 316 K CA 1.150 57.426 56.287 -0.018 0.000 0.933 316 K CB -0.298 32.188 32.500 -0.024 0.000 0.717 316 K HN 0.459 nan 8.250 nan 0.000 0.442 317 A N 1.249 124.046 122.820 -0.038 0.000 1.929 317 A HA -0.081 4.242 4.320 0.004 0.000 0.216 317 A C 2.086 179.665 177.584 -0.009 0.000 1.176 317 A CA 0.996 53.015 52.037 -0.030 0.000 0.628 317 A CB -0.448 18.515 19.000 -0.061 0.000 0.816 317 A HN 0.139 nan 8.150 nan 0.000 0.444 318 L N -0.975 120.240 121.223 -0.014 0.000 2.056 318 L HA -0.155 4.188 4.340 0.004 0.000 0.207 318 L C 2.455 179.364 176.870 0.066 0.000 1.078 318 L CA 0.560 55.414 54.840 0.023 0.000 0.749 318 L CB -0.460 41.620 42.059 0.036 0.000 0.901 318 L HN 0.287 nan 8.230 nan 0.000 0.433 319 L N -0.310 120.953 121.223 0.065 0.000 1.976 319 L HA -0.184 4.159 4.340 0.004 0.000 0.209 319 L C 2.689 179.677 176.870 0.196 0.000 1.071 319 L CA 1.668 56.585 54.840 0.129 0.000 0.746 319 L CB -1.145 40.952 42.059 0.063 0.000 0.890 319 L HN 0.220 nan 8.230 nan 0.000 0.432 320 E N -0.105 120.166 120.200 0.118 0.000 2.086 320 E HA -0.332 4.021 4.350 0.004 0.000 0.205 320 E C 2.160 178.803 176.600 0.071 0.000 1.027 320 E CA 1.847 58.299 56.400 0.088 0.000 0.830 320 E CB -0.246 29.481 29.700 0.045 0.000 0.751 320 E HN 0.391 nan 8.360 nan 0.000 0.456 321 K N 0.949 121.384 120.400 0.059 0.000 2.063 321 K HA -0.108 4.215 4.320 0.004 0.000 0.208 321 K C 1.789 178.420 176.600 0.053 0.000 1.048 321 K CA 1.698 58.011 56.287 0.043 0.000 0.928 321 K CB -0.293 32.227 32.500 0.034 0.000 0.713 321 K HN 0.078 nan 8.250 nan 0.000 0.442 322 A N -0.480 122.401 122.820 0.103 0.000 2.235 322 A HA 0.265 4.587 4.320 0.004 0.000 0.208 322 A C 1.352 178.961 177.584 0.043 0.000 1.172 322 A CA 0.688 52.796 52.037 0.119 0.000 0.786 322 A CB -0.694 18.444 19.000 0.229 0.000 0.804 322 A HN 0.691 nan 8.150 nan 0.000 0.479 323 G N -2.846 105.962 108.800 0.014 0.000 2.141 323 G HA2 -0.249 3.714 3.960 0.004 0.000 0.231 323 G HA3 -0.249 3.714 3.960 0.004 0.000 0.231 323 G C -0.252 174.527 174.900 -0.201 0.000 0.984 323 G CA -0.084 44.948 45.100 -0.112 0.000 0.660 323 G HN 0.446 nan 8.290 nan 0.000 0.525 324 W N 2.222 123.517 121.300 -0.007 0.000 2.367 324 W HA 0.558 5.221 4.660 0.005 0.000 0.329 324 W C 0.926 177.441 176.519 -0.007 0.000 1.066 324 W CA 0.219 57.560 57.345 -0.006 0.000 1.435 324 W CB 0.720 30.177 29.460 -0.005 0.000 1.296 324 W HN 0.327 nan 8.180 nan 0.000 0.401 325 T N 0.287 114.927 114.554 0.143 0.000 2.912 325 T HA 0.610 4.962 4.350 0.004 0.000 0.288 325 T C -0.378 174.375 174.700 0.088 0.000 1.030 325 T CA -1.077 61.078 62.100 0.090 0.000 1.020 325 T CB 1.353 70.239 68.868 0.031 0.000 1.056 325 T HN 0.132 nan 8.240 nan 0.000 0.480 326 L N 3.547 124.809 121.223 0.065 0.000 2.433 326 L HA 0.251 4.594 4.340 0.004 0.000 0.275 326 L C -0.902 175.988 176.870 0.035 0.000 1.128 326 L CA -1.637 53.233 54.840 0.051 0.000 0.875 326 L CB 0.615 42.696 42.059 0.038 0.000 1.171 326 L HN 0.631 nan 8.230 nan 0.000 0.463 327 P HA 0.025 nan 4.420 nan 0.000 0.241 327 P C 0.288 177.597 177.300 0.015 0.000 1.191 327 P CA 0.428 63.539 63.100 0.019 0.000 0.771 327 P CB 0.333 32.044 31.700 0.019 0.000 0.929 328 A N -0.272 122.559 122.820 0.018 0.000 2.435 328 A HA 0.010 4.333 4.320 0.004 0.000 0.686 328 A C 1.004 178.594 177.584 0.011 0.000 0.139 328 A CA 0.200 52.245 52.037 0.014 0.000 0.030 328 A CB -1.794 17.212 19.000 0.010 0.000 3.973 328 A HN 0.361 nan 8.150 nan 0.000 0.548 329 G N 1.510 110.316 108.800 0.010 0.000 3.332 329 G HA2 0.582 4.545 3.960 0.004 0.000 0.242 329 G HA3 0.582 4.545 3.960 0.004 0.000 0.242 329 G C 0.606 175.515 174.900 0.014 0.000 1.276 329 G CA 1.431 46.537 45.100 0.011 0.000 0.988 329 G HN 1.832 nan 8.290 nan 0.000 0.517 330 K N 0.048 120.458 120.400 0.017 0.000 2.380 330 K HA 0.235 4.558 4.320 0.004 0.000 0.267 330 K C 0.478 177.093 176.600 0.024 0.000 0.990 330 K CA 0.178 56.478 56.287 0.021 0.000 0.946 330 K CB 0.342 32.856 32.500 0.025 0.000 0.937 330 K HN 0.109 nan 8.250 nan 0.000 0.491 331 D N -0.417 119.998 120.400 0.025 0.000 2.407 331 D HA 0.169 4.812 4.640 0.004 0.000 0.208 331 D C -0.287 176.031 176.300 0.030 0.000 1.083 331 D CA 0.083 54.098 54.000 0.024 0.000 0.844 331 D CB 0.375 41.187 40.800 0.019 0.000 0.967 331 D HN 0.481 nan 8.370 nan 0.000 0.506 332 I N 1.591 122.184 120.570 0.038 0.000 2.354 332 I HA 0.279 4.451 4.170 0.004 0.000 0.292 332 I C 0.784 176.950 176.117 0.082 0.000 0.989 332 I CA -0.736 60.593 61.300 0.049 0.000 1.188 332 I CB 1.213 39.239 38.000 0.044 0.000 1.342 332 I HN -0.287 nan 8.210 nan 0.000 0.457 333 R N 3.318 123.884 120.500 0.110 0.000 2.784 333 R HA 0.294 4.637 4.340 0.004 0.000 0.266 333 R C -0.210 176.262 176.300 0.288 0.000 1.044 333 R CA -0.119 56.097 56.100 0.193 0.000 1.151 333 R CB 0.714 31.163 30.300 0.248 0.000 1.037 333 R HN 0.548 nan 8.270 nan 0.000 0.478 334 E N 0.333 120.688 120.200 0.259 0.000 2.340 334 E HA 0.293 4.645 4.350 0.004 0.000 0.273 334 E C -1.628 174.933 176.600 -0.065 0.000 0.891 334 E CA -0.790 55.704 56.400 0.157 0.000 0.757 334 E CB 1.762 31.497 29.700 0.058 0.000 1.231 334 E HN 0.373 nan 8.360 nan 0.000 0.439 335 K N 3.196 123.377 120.400 -0.365 0.000 2.619 335 K HA 0.295 4.617 4.320 0.004 0.000 0.251 335 K C -1.169 175.163 176.600 -0.448 0.000 0.987 335 K CA -0.321 55.571 56.287 -0.659 0.000 0.844 335 K CB 0.497 32.033 32.500 -1.607 0.000 1.237 335 K HN 0.805 nan 8.250 nan 0.000 0.447 336 N N 3.083 121.619 118.700 -0.273 0.000 2.740 336 N HA -0.217 4.526 4.740 0.004 0.000 0.248 336 N C 0.128 175.569 175.510 -0.116 0.000 1.062 336 N CA 0.613 53.558 53.050 -0.175 0.000 0.704 336 N CB -0.821 37.559 38.487 -0.180 0.000 0.968 336 N HN 1.081 nan 8.380 nan 0.000 0.547 337 G N -0.319 108.427 108.800 -0.090 0.000 2.160 337 G HA2 -0.299 3.664 3.960 0.004 0.000 0.244 337 G HA3 -0.299 3.664 3.960 0.004 0.000 0.244 337 G C -0.442 174.447 174.900 -0.018 0.000 1.022 337 G CA 0.353 45.426 45.100 -0.045 0.000 0.741 337 G HN 0.497 nan 8.290 nan 0.000 0.508 338 Q N -0.543 119.252 119.800 -0.009 0.000 2.295 338 Q HA 0.373 4.715 4.340 0.004 0.000 0.268 338 Q C -2.966 173.138 176.000 0.174 0.000 1.010 338 Q CA -1.708 54.135 55.803 0.067 0.000 0.856 338 Q CB 3.402 32.186 28.738 0.076 0.000 1.349 338 Q HN 0.281 nan 8.270 nan 0.000 0.412 339 P HA 0.164 nan 4.420 nan 0.000 0.276 339 P C -0.044 177.433 177.300 0.295 0.000 1.244 339 P CA -0.523 62.711 63.100 0.223 0.000 0.801 339 P CB 1.086 32.856 31.700 0.115 0.000 1.006 340 L N 2.077 123.433 121.223 0.222 0.000 2.388 340 L HA 0.091 4.433 4.340 0.004 0.000 0.252 340 L C 0.871 177.686 176.870 -0.091 0.000 1.357 340 L CA 0.160 54.922 54.840 -0.129 0.000 1.214 340 L CB -0.789 41.120 42.059 -0.250 0.000 1.392 340 L HN 0.303 nan 8.230 nan 0.000 0.432 341 R N 2.792 123.271 120.500 -0.034 0.000 2.445 341 R HA 0.629 4.972 4.340 0.004 0.000 0.308 341 R C -1.141 175.135 176.300 -0.040 0.000 0.961 341 R CA -0.650 55.436 56.100 -0.022 0.000 0.862 341 R CB 1.582 31.892 30.300 0.016 0.000 1.144 341 R HN 0.338 nan 8.270 nan 0.000 0.447 342 I N 2.604 123.149 120.570 -0.043 0.000 2.499 342 I HA 0.204 4.377 4.170 0.004 0.000 0.288 342 I C -0.414 175.698 176.117 -0.008 0.000 1.048 342 I CA -0.559 60.717 61.300 -0.041 0.000 1.062 342 I CB 2.340 40.294 38.000 -0.076 0.000 1.238 342 I HN 0.422 nan 8.210 nan 0.000 0.426 343 E N 5.349 125.555 120.200 0.011 0.000 2.223 343 E HA 0.276 4.629 4.350 0.004 0.000 0.282 343 E C -0.971 175.662 176.600 0.053 0.000 1.046 343 E CA -0.656 55.766 56.400 0.037 0.000 0.857 343 E CB 1.517 31.243 29.700 0.042 0.000 1.055 343 E HN 0.227 nan 8.360 nan 0.000 0.409 344 L N 3.319 124.586 121.223 0.074 0.000 2.264 344 L HA 0.234 4.576 4.340 0.004 0.000 0.287 344 L C -0.784 176.212 176.870 0.211 0.000 1.039 344 L CA -0.167 54.731 54.840 0.096 0.000 0.829 344 L CB 1.122 43.217 42.059 0.061 0.000 1.211 344 L HN 0.233 nan 8.230 nan 0.000 0.427 345 S N 6.124 121.909 115.700 0.142 0.000 2.452 345 S HA 0.702 5.175 4.470 0.004 0.000 0.284 345 S C -0.549 174.192 174.600 0.236 0.000 1.171 345 S CA -0.302 57.957 58.200 0.099 0.000 1.064 345 S CB 0.140 63.370 63.200 0.050 0.000 0.967 345 S HN 0.509 nan 8.310 nan 0.000 0.484 346 F N 0.110 120.127 119.950 0.113 0.000 2.664 346 F HA 0.697 5.227 4.527 0.005 0.000 0.317 346 F C -0.995 174.853 175.800 0.081 0.000 1.108 346 F CA -1.719 56.387 58.000 0.176 0.000 0.957 346 F CB 0.510 39.710 39.000 0.333 0.000 1.365 346 F HN 0.257 nan 8.300 nan 0.000 0.475 347 I N 2.439 123.136 120.570 0.213 0.000 2.421 347 I HA 0.210 4.383 4.170 0.004 0.000 0.291 347 I C 1.471 177.653 176.117 0.108 0.000 1.089 347 I CA 0.355 61.699 61.300 0.073 0.000 1.354 347 I CB 0.720 38.757 38.000 0.061 0.000 1.413 347 I HN 0.998 nan 8.210 nan 0.000 0.513 348 G N 3.982 112.745 108.800 -0.062 0.000 2.459 348 G HA2 -0.303 3.660 3.960 0.004 0.000 0.217 348 G HA3 -0.303 3.660 3.960 0.004 0.000 0.217 348 G C 1.651 176.597 174.900 0.078 0.000 1.183 348 G CA 1.417 46.497 45.100 -0.033 0.000 0.776 348 G HN 0.652 nan 8.290 nan 0.000 0.552 349 T N -1.184 113.387 114.554 0.028 0.000 2.803 349 T HA -0.123 4.229 4.350 0.004 0.000 0.269 349 T C 1.179 175.889 174.700 0.018 0.000 1.052 349 T CA 1.127 63.239 62.100 0.019 0.000 1.136 349 T CB -0.303 68.563 68.868 -0.003 0.000 0.864 349 T HN 0.196 nan 8.240 nan 0.000 0.467 350 D N 1.708 122.124 120.400 0.027 0.000 2.346 350 D HA 0.325 4.968 4.640 0.004 0.000 0.267 350 D C 1.336 177.617 176.300 -0.032 0.000 1.320 350 D CA 0.419 54.409 54.000 -0.017 0.000 0.951 350 D CB 0.889 41.674 40.800 -0.025 0.000 1.079 350 D HN 0.365 nan 8.370 nan 0.000 0.509 351 A N 4.399 127.186 122.820 -0.055 0.000 1.908 351 A HA -0.216 4.107 4.320 0.004 0.000 0.218 351 A C 1.976 179.489 177.584 -0.118 0.000 1.181 351 A CA 0.879 52.878 52.037 -0.065 0.000 0.627 351 A CB -0.370 18.593 19.000 -0.061 0.000 0.818 351 A HN 0.590 nan 8.150 nan 0.000 0.445 352 L N -0.122 121.007 121.223 -0.157 0.000 2.093 352 L HA -0.066 4.276 4.340 0.004 0.000 0.208 352 L C 2.565 179.230 176.870 -0.342 0.000 1.085 352 L CA 2.291 57.005 54.840 -0.211 0.000 0.755 352 L CB -0.681 41.255 42.059 -0.205 0.000 0.904 352 L HN 0.316 nan 8.230 nan 0.000 0.435 353 S N -0.284 115.166 115.700 -0.417 0.000 2.353 353 S HA -0.274 4.199 4.470 0.004 0.000 0.222 353 S C 1.953 176.161 174.600 -0.653 0.000 1.035 353 S CA 1.800 59.563 58.200 -0.728 0.000 1.025 353 S CB -0.375 62.541 63.200 -0.474 0.000 0.902 353 S HN 0.477 nan 8.310 nan 0.000 0.440 354 K N 1.220 121.376 120.400 -0.407 0.000 2.063 354 K HA -0.151 4.172 4.320 0.004 0.000 0.208 354 K C 2.362 178.774 176.600 -0.313 0.000 1.048 354 K CA 1.765 57.805 56.287 -0.413 0.000 0.928 354 K CB -0.309 32.191 32.500 -0.001 0.000 0.713 354 K HN 0.450 nan 8.250 nan 0.000 0.442 355 S N 0.342 115.912 115.700 -0.217 0.000 2.371 355 S HA -0.127 4.346 4.470 0.004 0.000 0.224 355 S C 2.130 176.640 174.600 -0.149 0.000 1.029 355 S CA 0.989 59.099 58.200 -0.149 0.000 0.978 355 S CB -0.282 62.853 63.200 -0.107 0.000 0.833 355 S HN 0.319 nan 8.310 nan 0.000 0.466 356 M N 1.494 120.981 119.600 -0.188 0.000 2.149 356 M HA -0.050 4.432 4.480 0.004 0.000 0.261 356 M C 2.687 178.987 176.300 0.001 0.000 1.064 356 M CA 1.626 56.871 55.300 -0.092 0.000 1.102 356 M CB -0.747 31.786 32.600 -0.113 0.000 1.369 356 M HN 0.615 nan 8.290 nan 0.000 0.408 357 A N 0.142 122.923 122.820 -0.066 0.000 1.930 357 A HA -0.172 4.150 4.320 0.004 0.000 0.217 357 A C 1.840 179.362 177.584 -0.102 0.000 1.175 357 A CA 1.663 53.644 52.037 -0.093 0.000 0.627 357 A CB -0.597 18.089 19.000 -0.523 0.000 0.815 357 A HN 0.536 nan 8.150 nan 0.000 0.443 358 E N -0.241 119.891 120.200 -0.113 0.000 2.077 358 E HA -0.151 4.202 4.350 0.004 0.000 0.193 358 E C 1.829 178.403 176.600 -0.043 0.000 0.989 358 E CA 1.323 57.689 56.400 -0.057 0.000 0.800 358 E CB -0.289 29.382 29.700 -0.049 0.000 0.746 358 E HN 0.702 nan 8.360 nan 0.000 0.452 359 I N 0.843 121.382 120.570 -0.051 0.000 2.252 359 I HA -0.262 3.910 4.170 0.004 0.000 0.245 359 I C 2.317 178.407 176.117 -0.046 0.000 1.102 359 I CA 0.981 62.251 61.300 -0.050 0.000 1.385 359 I CB -0.175 37.788 38.000 -0.061 0.000 1.064 359 I HN 0.104 nan 8.210 nan 0.000 0.414 360 I N 0.346 120.892 120.570 -0.040 0.000 2.208 360 I HA -0.353 3.819 4.170 0.004 0.000 0.245 360 I C 2.721 178.815 176.117 -0.038 0.000 1.097 360 I CA 1.558 62.831 61.300 -0.044 0.000 1.363 360 I CB -0.378 37.589 38.000 -0.055 0.000 1.051 360 I HN 0.389 nan 8.210 nan 0.000 0.413 361 Q N 1.047 120.828 119.800 -0.031 0.000 2.079 361 Q HA -0.202 4.141 4.340 0.004 0.000 0.200 361 Q C 2.307 178.300 176.000 -0.012 0.000 0.974 361 Q CA 1.692 57.484 55.803 -0.018 0.000 0.840 361 Q CB -0.054 28.682 28.738 -0.004 0.000 0.898 361 Q HN 0.528 nan 8.270 nan 0.000 0.430 362 A N 1.180 123.992 122.820 -0.014 0.000 1.902 362 A HA -0.201 4.122 4.320 0.004 0.000 0.217 362 A C 1.674 179.258 177.584 -0.000 0.000 1.181 362 A CA 1.729 53.762 52.037 -0.007 0.000 0.623 362 A CB -0.536 18.456 19.000 -0.013 0.000 0.818 362 A HN 0.465 nan 8.150 nan 0.000 0.443 363 D N -0.280 120.116 120.400 -0.007 0.000 2.117 363 D HA -0.119 4.524 4.640 0.004 0.000 0.198 363 D C 1.991 178.309 176.300 0.030 0.000 0.982 363 D CA 1.372 55.384 54.000 0.019 0.000 0.828 363 D CB -0.359 40.441 40.800 0.000 0.000 0.967 363 D HN 0.488 nan 8.370 nan 0.000 0.464 364 M N -0.082 119.520 119.600 0.003 0.000 2.319 364 M HA -0.047 4.435 4.480 0.004 0.000 0.265 364 M C 2.220 178.516 176.300 -0.007 0.000 1.068 364 M CA 0.655 55.950 55.300 -0.007 0.000 1.118 364 M CB 0.018 32.598 32.600 -0.033 0.000 1.395 364 M HN -0.106 nan 8.290 nan 0.000 0.435 365 R N 0.403 120.902 120.500 -0.001 0.000 2.092 365 R HA -0.142 4.201 4.340 0.004 0.000 0.231 365 R C 1.962 178.268 176.300 0.010 0.000 1.119 365 R CA 1.165 57.266 56.100 0.002 0.000 0.970 365 R CB 0.039 30.342 30.300 0.005 0.000 0.864 365 R HN 0.327 nan 8.270 nan 0.000 0.440 366 Q N 0.451 120.263 119.800 0.021 0.000 2.297 366 Q HA -0.153 4.189 4.340 0.004 0.000 0.208 366 Q C 1.763 177.776 176.000 0.021 0.000 0.981 366 Q CA 1.252 57.072 55.803 0.029 0.000 0.876 366 Q CB -0.119 28.652 28.738 0.055 0.000 0.921 366 Q HN 0.626 nan 8.270 nan 0.000 0.446 367 I N -5.146 115.432 120.570 0.014 0.000 3.941 367 I HA 0.442 4.615 4.170 0.004 0.000 0.335 367 I C 0.769 176.882 176.117 -0.007 0.000 1.402 367 I CA 0.399 61.700 61.300 0.002 0.000 1.112 367 I CB 0.312 38.313 38.000 0.002 0.000 1.043 367 I HN 0.069 nan 8.210 nan 0.000 0.395 368 G N 1.586 110.385 108.800 -0.002 0.000 2.137 368 G HA2 -0.144 3.819 3.960 0.004 0.000 0.237 368 G HA3 -0.144 3.819 3.960 0.004 0.000 0.237 368 G C 0.155 175.040 174.900 -0.024 0.000 1.002 368 G CA -0.000 45.100 45.100 0.001 0.000 0.702 368 G HN 1.000 nan 8.290 nan 0.000 0.515 369 A N -0.105 122.688 122.820 -0.045 0.000 2.318 369 A HA 0.642 4.964 4.320 0.004 0.000 0.317 369 A C -0.408 177.148 177.584 -0.046 0.000 1.159 369 A CA -0.284 51.706 52.037 -0.078 0.000 0.799 369 A CB 1.132 20.060 19.000 -0.119 0.000 1.194 369 A HN 0.199 nan 8.150 nan 0.000 0.479 370 D N 2.846 123.224 120.400 -0.038 0.000 2.441 370 D HA 0.328 4.971 4.640 0.004 0.000 0.221 370 D C -0.390 175.900 176.300 -0.017 0.000 1.156 370 D CA 0.215 54.206 54.000 -0.015 0.000 0.896 370 D CB 0.693 41.493 40.800 0.002 0.000 1.028 370 D HN 0.159 nan 8.370 nan 0.000 0.509 371 V N 3.441 123.347 119.914 -0.013 0.000 2.470 371 V HA 0.124 4.246 4.120 0.004 0.000 0.276 371 V C 0.477 176.586 176.094 0.026 0.000 1.040 371 V CA -0.314 61.983 62.300 -0.004 0.000 1.008 371 V CB 1.034 32.850 31.823 -0.012 0.000 0.990 371 V HN 0.461 nan 8.190 nan 0.000 0.477 372 S N 6.699 122.420 115.700 0.035 0.000 2.489 372 S HA 0.457 4.929 4.470 0.004 0.000 0.277 372 S C -0.353 174.308 174.600 0.102 0.000 1.230 372 S CA -0.609 57.624 58.200 0.055 0.000 1.053 372 S CB 0.883 64.106 63.200 0.039 0.000 0.955 372 S HN 0.396 nan 8.310 nan 0.000 0.488 373 L N 4.766 126.077 121.223 0.146 0.000 2.268 373 L HA 0.357 4.700 4.340 0.004 0.000 0.289 373 L C -0.322 176.647 176.870 0.165 0.000 1.064 373 L CA -0.108 54.915 54.840 0.305 0.000 0.824 373 L CB 0.198 42.472 42.059 0.359 0.000 1.202 373 L HN 0.574 nan 8.230 nan 0.000 0.433 374 I N 3.623 124.220 120.570 0.045 0.000 2.361 374 I HA 0.290 4.463 4.170 0.004 0.000 0.282 374 I C 0.970 176.710 176.117 -0.629 0.000 1.075 374 I CA -0.331 60.863 61.300 -0.177 0.000 1.205 374 I CB 0.707 38.659 38.000 -0.079 0.000 1.406 374 I HN 0.547 nan 8.210 nan 0.000 0.481 375 G N 5.839 114.223 108.800 -0.693 0.000 2.351 375 G HA2 0.467 4.430 3.960 0.004 0.000 0.287 375 G HA3 0.467 4.430 3.960 0.004 0.000 0.287 375 G C -0.071 174.582 174.900 -0.412 0.000 1.159 375 G CA -0.194 44.372 45.100 -0.891 0.000 0.929 375 G HN 0.624 nan 8.290 nan 0.000 0.435 376 E N 0.858 120.853 120.200 -0.342 0.000 2.404 376 E HA 0.600 4.953 4.350 0.004 0.000 0.264 376 E C 0.064 176.605 176.600 -0.099 0.000 0.946 376 E CA -0.830 55.472 56.400 -0.163 0.000 0.806 376 E CB 1.188 30.818 29.700 -0.116 0.000 1.334 376 E HN 0.552 nan 8.360 nan 0.000 0.429 377 E N 0.798 120.966 120.200 -0.055 0.000 2.331 377 E HA 0.013 4.365 4.350 0.004 0.000 0.272 377 E C 0.666 177.260 176.600 -0.009 0.000 1.036 377 E CA 0.085 56.468 56.400 -0.028 0.000 0.864 377 E CB 0.661 30.350 29.700 -0.019 0.000 1.035 377 E HN 0.690 nan 8.360 nan 0.000 0.408 378 E N 0.826 121.025 120.200 -0.002 0.000 2.136 378 E HA -0.279 4.074 4.350 0.004 0.000 0.202 378 E C 2.089 178.717 176.600 0.047 0.000 1.019 378 E CA 2.240 58.651 56.400 0.018 0.000 0.819 378 E CB -0.035 29.666 29.700 0.002 0.000 0.739 378 E HN 0.717 nan 8.360 nan 0.000 0.458 379 S N -0.721 114.997 115.700 0.030 0.000 2.447 379 S HA -0.082 4.391 4.470 0.004 0.000 0.233 379 S C 2.028 176.691 174.600 0.105 0.000 1.006 379 S CA 1.312 59.547 58.200 0.059 0.000 0.957 379 S CB 0.100 63.310 63.200 0.017 0.000 0.773 379 S HN 0.159 nan 8.310 nan 0.000 0.507 380 S N 0.597 116.333 115.700 0.060 0.000 2.425 380 S HA 0.134 4.606 4.470 0.004 0.000 0.225 380 S C 1.741 176.373 174.600 0.053 0.000 1.024 380 S CA 0.525 58.754 58.200 0.049 0.000 0.951 380 S CB -0.415 62.793 63.200 0.013 0.000 0.796 380 S HN 0.493 nan 8.310 nan 0.000 0.498 381 I N 1.018 121.620 120.570 0.053 0.000 2.202 381 I HA -0.101 4.072 4.170 0.004 0.000 0.242 381 I C 2.105 178.260 176.117 0.062 0.000 1.091 381 I CA 1.319 62.647 61.300 0.045 0.000 1.368 381 I CB -1.777 36.249 38.000 0.044 0.000 1.058 381 I HN 0.389 nan 8.210 nan 0.000 0.410 382 Y N 2.280 122.574 120.300 -0.010 0.000 2.040 382 Y HA -0.354 4.199 4.550 0.004 0.000 0.275 382 Y C 2.689 178.597 175.900 0.013 0.000 1.171 382 Y CA 2.430 60.524 58.100 -0.010 0.000 1.123 382 Y CB -0.559 37.892 38.460 -0.015 0.000 0.963 382 Y HN 0.141 nan 8.280 nan 0.000 0.493 383 A N 0.353 123.203 122.820 0.049 0.000 1.908 383 A HA -0.231 4.091 4.320 0.004 0.000 0.218 383 A C 2.318 179.884 177.584 -0.030 0.000 1.181 383 A CA 1.977 54.004 52.037 -0.017 0.000 0.627 383 A CB -0.754 18.289 19.000 0.072 0.000 0.818 383 A HN 0.584 nan 8.150 nan 0.000 0.445 384 R N -0.668 119.846 120.500 0.023 0.000 2.083 384 R HA -0.195 4.147 4.340 0.004 0.000 0.237 384 R C 2.535 178.940 176.300 0.175 0.000 1.137 384 R CA 1.921 58.077 56.100 0.094 0.000 0.951 384 R CB -0.371 30.000 30.300 0.118 0.000 0.851 384 R HN 0.714 nan 8.270 nan 0.000 0.434 385 Q N -0.199 119.624 119.800 0.038 0.000 2.084 385 Q HA -0.144 4.198 4.340 0.004 0.000 0.202 385 Q C 2.202 178.215 176.000 0.021 0.000 0.978 385 Q CA 1.281 57.095 55.803 0.018 0.000 0.844 385 Q CB -0.090 28.537 28.738 -0.187 0.000 0.898 385 Q HN 0.302 nan 8.270 nan 0.000 0.426 386 R N 0.428 120.824 120.500 -0.173 0.000 2.096 386 R HA -0.116 4.227 4.340 0.004 0.000 0.235 386 R C 1.102 177.385 176.300 -0.028 0.000 1.127 386 R CA 1.313 57.316 56.100 -0.161 0.000 0.968 386 R CB 0.064 30.188 30.300 -0.294 0.000 0.861 386 R HN 0.261 nan 8.270 nan 0.000 0.440 387 D N -1.357 119.039 120.400 -0.006 0.000 2.350 387 D HA 0.085 4.728 4.640 0.004 0.000 0.213 387 D C 0.946 177.242 176.300 -0.007 0.000 1.031 387 D CA 0.758 54.759 54.000 0.002 0.000 0.861 387 D CB 0.624 41.422 40.800 -0.004 0.000 0.926 387 D HN 0.388 nan 8.370 nan 0.000 0.520 388 G N 1.752 110.566 108.800 0.024 0.000 2.160 388 G HA2 -0.364 3.599 3.960 0.004 0.000 0.251 388 G HA3 -0.364 3.599 3.960 0.004 0.000 0.251 388 G C 0.264 174.939 174.900 -0.375 0.000 1.008 388 G CA -0.283 44.692 45.100 -0.208 0.000 0.724 388 G HN 0.328 nan 8.290 nan 0.000 0.514 389 R N -0.019 120.423 120.500 -0.096 0.000 3.266 389 R HA 0.518 4.861 4.340 0.004 0.000 0.224 389 R C -0.078 176.268 176.300 0.076 0.000 1.525 389 R CA 0.312 56.376 56.100 -0.060 0.000 1.364 389 R CB -0.444 29.860 30.300 0.006 0.000 1.276 389 R HN 0.639 nan 8.270 nan 0.000 0.660 390 F N -3.603 116.326 119.950 -0.035 0.000 2.744 390 F HA 0.514 5.044 4.527 0.005 0.000 0.311 390 F C 0.326 176.099 175.800 -0.044 0.000 1.144 390 F CA -1.290 56.688 58.000 -0.037 0.000 0.938 390 F CB 0.505 39.482 39.000 -0.039 0.000 1.292 390 F HN 0.068 nan 8.300 nan 0.000 0.444 391 G N 0.800 109.725 108.800 0.208 0.000 2.599 391 G HA2 0.382 4.345 3.960 0.004 0.000 0.210 391 G HA3 0.382 4.345 3.960 0.004 0.000 0.210 391 G C -0.109 174.919 174.900 0.213 0.000 1.177 391 G CA -0.016 45.149 45.100 0.109 0.000 0.835 391 G HN 0.506 nan 8.290 nan 0.000 0.575 392 M N 0.423 120.124 119.600 0.169 0.000 2.572 392 M HA 0.608 5.091 4.480 0.004 0.000 0.299 392 M C -1.305 174.940 176.300 -0.092 0.000 1.205 392 M CA -0.757 54.566 55.300 0.038 0.000 0.876 392 M CB 2.826 35.371 32.600 -0.090 0.000 1.728 392 M HN 0.254 nan 8.290 nan 0.000 0.458 393 I N -2.156 118.260 120.570 -0.256 0.000 2.894 393 I HA 0.618 4.790 4.170 0.004 0.000 0.302 393 I C -1.249 174.715 176.117 -0.256 0.000 1.188 393 I CA -0.891 60.225 61.300 -0.306 0.000 1.014 393 I CB 1.733 39.425 38.000 -0.512 0.000 1.242 393 I HN 0.449 nan 8.210 nan 0.000 0.430 394 F N 2.738 122.678 119.950 -0.017 0.000 2.518 394 F HA 0.463 4.993 4.527 0.005 0.000 0.359 394 F C 0.493 176.351 175.800 0.096 0.000 1.118 394 F CA 0.903 58.916 58.000 0.022 0.000 1.287 394 F CB 0.318 39.325 39.000 0.012 0.000 1.132 394 F HN 0.594 nan 8.300 nan 0.000 0.587 395 H N 1.727 120.889 119.070 0.154 0.000 2.933 395 H HA 0.726 5.284 4.556 0.005 0.000 0.310 395 H C -1.366 173.997 175.328 0.058 0.000 1.351 395 H CA -1.433 54.675 56.048 0.102 0.000 1.137 395 H CB 1.756 31.579 29.762 0.100 0.000 1.853 395 H HN 0.628 nan 8.280 nan 0.000 0.539 396 R N -0.314 119.913 120.500 -0.455 0.000 2.664 396 R HA 0.490 4.832 4.340 0.004 0.000 0.260 396 R C -1.062 174.904 176.300 -0.556 0.000 1.062 396 R CA -0.499 55.379 56.100 -0.369 0.000 0.902 396 R CB 0.733 30.968 30.300 -0.108 0.000 1.258 396 R HN 0.743 nan 8.270 nan 0.000 0.465 397 T N -1.862 112.284 114.554 -0.680 0.000 2.771 397 T HA 0.266 4.619 4.350 0.004 0.000 0.290 397 T C -0.016 174.583 174.700 -0.167 0.000 1.005 397 T CA -0.421 61.099 62.100 -0.967 0.000 0.944 397 T CB 0.504 68.762 68.868 -1.015 0.000 1.147 397 T HN 0.662 nan 8.240 nan 0.000 0.534 398 W N 0.290 121.485 121.300 -0.176 0.000 3.058 398 W HA 0.493 5.155 4.660 0.004 0.000 0.306 398 W C 1.330 177.867 176.519 0.030 0.000 1.188 398 W CA 0.145 57.438 57.345 -0.087 0.000 1.651 398 W CB -1.272 28.121 29.460 -0.111 0.000 1.051 398 W HN 1.393 nan 8.180 nan 0.000 0.592 399 G N 0.970 109.933 108.800 0.272 0.000 2.829 399 G HA2 0.118 4.080 3.960 0.004 0.000 0.628 399 G HA3 0.118 4.080 3.960 0.004 0.000 0.628 399 G C -0.036 175.045 174.900 0.300 0.000 1.412 399 G CA -0.700 44.537 45.100 0.228 0.000 0.864 399 G HN 0.443 nan 8.290 nan 0.000 0.544 400 A N 0.913 123.843 122.820 0.184 0.000 2.462 400 A HA 0.655 4.978 4.320 0.004 0.000 0.243 400 A C -0.500 177.036 177.584 -0.080 0.000 1.076 400 A CA -0.012 52.071 52.037 0.076 0.000 0.773 400 A CB 0.485 19.578 19.000 0.155 0.000 1.010 400 A HN 0.820 nan 8.150 nan 0.000 0.493 401 P HA 0.120 nan 4.420 nan 0.000 0.263 401 P C 0.063 177.273 177.300 -0.151 0.000 1.448 401 P CA 0.349 63.154 63.100 -0.492 0.000 0.983 401 P CB -0.061 31.047 31.700 -0.985 0.000 1.481 402 Y N 0.111 120.468 120.300 0.096 0.000 2.263 402 Y HA -0.035 4.518 4.550 0.004 0.000 0.292 402 Y C 0.991 176.969 175.900 0.131 0.000 1.130 402 Y CA 0.762 58.988 58.100 0.210 0.000 1.179 402 Y CB -0.687 38.084 38.460 0.519 0.000 0.998 402 Y HN -0.051 nan 8.280 nan 0.000 0.532 403 D N 1.169 121.730 120.400 0.269 0.000 2.277 403 D HA 0.117 4.759 4.640 0.004 0.000 0.249 403 D C -1.662 174.570 176.300 -0.113 0.000 1.134 403 D CA -1.748 52.302 54.000 0.083 0.000 0.863 403 D CB 1.248 42.146 40.800 0.163 0.000 1.143 403 D HN 0.136 nan 8.370 nan 0.000 0.458 404 P HA -0.008 nan 4.420 nan 0.000 0.272 404 P C 1.167 178.427 177.300 -0.067 0.000 1.276 404 P CA 0.265 63.000 63.100 -0.609 0.000 0.871 404 P CB 0.261 31.160 31.700 -1.335 0.000 1.313 405 H N 1.048 120.151 119.070 0.056 0.000 2.353 405 H HA -0.002 4.557 4.556 0.004 0.000 0.300 405 H C 1.448 176.954 175.328 0.296 0.000 1.090 405 H CA 1.864 58.046 56.048 0.223 0.000 1.327 405 H CB -0.756 29.115 29.762 0.183 0.000 1.383 405 H HN 0.023 nan 8.280 nan 0.000 0.508 406 A N 0.761 123.217 122.820 -0.606 0.000 1.930 406 A HA -0.027 4.296 4.320 0.004 0.000 0.215 406 A C 2.431 180.219 177.584 0.340 0.000 1.176 406 A CA 0.668 52.680 52.037 -0.041 0.000 0.632 406 A CB -1.178 17.973 19.000 0.252 0.000 0.819 406 A HN 0.422 nan 8.150 nan 0.000 0.445 407 F N 0.824 120.747 119.950 -0.046 0.000 2.095 407 F HA -0.211 4.319 4.527 0.005 0.000 0.298 407 F C 2.042 177.783 175.800 -0.099 0.000 1.104 407 F CA 1.852 59.539 58.000 -0.522 0.000 1.232 407 F CB -0.103 38.632 39.000 -0.442 0.000 0.987 407 F HN 0.130 nan 8.300 nan 0.000 0.475 408 L N -0.881 120.478 121.223 0.226 0.000 2.046 408 L HA -0.252 4.091 4.340 0.004 0.000 0.208 408 L C 2.710 179.690 176.870 0.183 0.000 1.077 408 L CA 1.697 56.675 54.840 0.230 0.000 0.747 408 L CB -1.137 41.122 42.059 0.333 0.000 0.896 408 L HN 0.258 nan 8.230 nan 0.000 0.432 409 S N -0.735 115.101 115.700 0.227 0.000 2.383 409 S HA -0.205 4.268 4.470 0.004 0.000 0.227 409 S C 2.268 177.014 174.600 0.243 0.000 1.026 409 S CA 1.654 60.002 58.200 0.246 0.000 0.981 409 S CB -0.185 63.196 63.200 0.301 0.000 0.818 409 S HN 0.443 nan 8.310 nan 0.000 0.472 410 S N 0.650 116.525 115.700 0.291 0.000 2.423 410 S HA -0.010 4.463 4.470 0.004 0.000 0.231 410 S C 1.896 176.648 174.600 0.253 0.000 1.014 410 S CA 1.173 59.608 58.200 0.391 0.000 0.965 410 S CB -0.578 63.011 63.200 0.650 0.000 0.785 410 S HN 0.658 nan 8.310 nan 0.000 0.495 411 M N 0.483 120.158 119.600 0.126 0.000 2.435 411 M HA -0.038 4.444 4.480 0.004 0.000 0.262 411 M C 2.091 178.567 176.300 0.293 0.000 1.065 411 M CA 1.150 56.549 55.300 0.165 0.000 1.076 411 M CB -0.219 32.456 32.600 0.124 0.000 1.403 411 M HN 0.288 nan 8.290 nan 0.000 0.454 412 R N -0.534 120.102 120.500 0.227 0.000 2.246 412 R HA 0.117 4.460 4.340 0.004 0.000 0.199 412 R C 0.179 176.499 176.300 0.033 0.000 0.984 412 R CA 0.107 56.346 56.100 0.232 0.000 1.015 412 R CB 0.108 30.496 30.300 0.147 0.000 0.930 412 R HN 0.129 nan 8.270 nan 0.000 0.475 413 V N 4.859 124.711 119.914 -0.103 0.000 2.439 413 V HA 0.104 4.227 4.120 0.004 0.000 0.271 413 V C -2.072 173.625 176.094 -0.661 0.000 1.040 413 V CA -1.686 60.371 62.300 -0.405 0.000 1.002 413 V CB 0.737 32.170 31.823 -0.650 0.000 1.000 413 V HN 0.022 nan 8.190 nan 0.000 0.477 414 P HA 0.270 nan 4.420 nan 0.000 0.276 414 P C 0.399 177.427 177.300 -0.454 0.000 1.243 414 P CA 0.207 62.567 63.100 -1.232 0.000 0.768 414 P CB 1.462 32.535 31.700 -1.045 0.000 0.856 415 S N 0.058 115.654 115.700 -0.174 0.000 1.677 415 S HA -0.085 4.387 4.470 0.004 0.000 0.248 415 S C 0.180 174.874 174.600 0.157 0.000 1.163 415 S CA 0.095 58.277 58.200 -0.030 0.000 1.144 415 S CB -1.386 61.776 63.200 -0.065 0.000 1.404 415 S HN 0.644 nan 8.310 nan 0.000 0.567 416 H N 0.963 120.034 119.070 0.003 0.000 2.502 416 H HA 0.731 5.290 4.556 0.005 0.000 0.327 416 H C 1.214 176.598 175.328 0.093 0.000 1.099 416 H CA 0.294 56.366 56.048 0.040 0.000 1.323 416 H CB 0.939 30.752 29.762 0.085 0.000 1.450 416 H HN 0.251 nan 8.280 nan 0.000 0.502 417 A N 3.338 126.217 122.820 0.099 0.000 1.896 417 A HA -0.275 4.048 4.320 0.004 0.000 0.220 417 A C 1.940 179.615 177.584 0.152 0.000 1.206 417 A CA 2.266 54.341 52.037 0.063 0.000 0.647 417 A CB -0.396 18.429 19.000 -0.292 0.000 0.828 417 A HN 0.813 nan 8.150 nan 0.000 0.455 418 D N -1.506 118.961 120.400 0.112 0.000 2.104 418 D HA -0.171 4.472 4.640 0.004 0.000 0.194 418 D C 1.716 178.126 176.300 0.184 0.000 0.994 418 D CA 1.611 55.718 54.000 0.178 0.000 0.830 418 D CB -0.425 40.455 40.800 0.133 0.000 0.959 418 D HN 0.517 nan 8.370 nan 0.000 0.452 419 F N 1.931 121.938 119.950 0.095 0.000 2.091 419 F HA -0.257 4.273 4.527 0.004 0.000 0.299 419 F C 2.520 178.344 175.800 0.040 0.000 1.103 419 F CA 1.517 59.552 58.000 0.059 0.000 1.228 419 F CB 0.000 39.026 39.000 0.042 0.000 0.984 419 F HN -0.156 nan 8.300 nan 0.000 0.477 420 Q N 0.312 120.243 119.800 0.219 0.000 2.079 420 Q HA -0.130 4.212 4.340 0.004 0.000 0.200 420 Q C 2.512 178.471 176.000 -0.068 0.000 0.974 420 Q CA 1.430 57.279 55.803 0.077 0.000 0.840 420 Q CB -1.077 27.748 28.738 0.145 0.000 0.898 420 Q HN 0.551 nan 8.270 nan 0.000 0.430 421 A N 0.857 123.712 122.820 0.058 0.000 2.019 421 A HA -0.198 4.125 4.320 0.004 0.000 0.219 421 A C 1.873 179.381 177.584 -0.127 0.000 1.164 421 A CA 1.369 53.411 52.037 0.008 0.000 0.644 421 A CB -0.296 18.762 19.000 0.097 0.000 0.805 421 A HN 0.391 nan 8.150 nan 0.000 0.449 422 Q N -1.178 118.523 119.800 -0.164 0.000 2.392 422 Q HA 0.045 4.388 4.340 0.004 0.000 0.203 422 Q C 1.600 177.450 176.000 -0.250 0.000 0.917 422 Q CA 0.033 55.715 55.803 -0.201 0.000 0.939 422 Q CB 0.174 28.806 28.738 -0.178 0.000 1.063 422 Q HN 0.566 nan 8.270 nan 0.000 0.516 423 Q N -0.377 119.249 119.800 -0.289 0.000 2.364 423 Q HA -0.051 4.292 4.340 0.004 0.000 0.207 423 Q C 1.620 177.512 176.000 -0.179 0.000 0.970 423 Q CA 1.110 56.737 55.803 -0.293 0.000 0.888 423 Q CB 0.096 28.679 28.738 -0.258 0.000 0.951 423 Q HN 0.426 nan 8.270 nan 0.000 0.469 424 G N -0.313 108.397 108.800 -0.150 0.000 2.985 424 G HA2 0.140 4.102 3.960 0.004 0.000 0.209 424 G HA3 0.140 4.102 3.960 0.004 0.000 0.209 424 G C 0.405 175.253 174.900 -0.086 0.000 1.165 424 G CA -0.226 44.810 45.100 -0.106 0.000 0.776 424 G HN 0.122 nan 8.290 nan 0.000 0.541 425 L N 1.263 122.428 121.223 -0.098 0.000 2.260 425 L HA 0.348 4.691 4.340 0.004 0.000 0.289 425 L C 1.828 178.664 176.870 -0.056 0.000 1.057 425 L CA -0.755 54.042 54.840 -0.071 0.000 0.811 425 L CB 1.595 43.610 42.059 -0.074 0.000 1.184 425 L HN 0.133 nan 8.230 nan 0.000 0.429 426 A N 2.959 125.758 122.820 -0.036 0.000 1.927 426 A HA -0.247 4.075 4.320 0.004 0.000 0.220 426 A C 1.409 178.982 177.584 -0.018 0.000 1.185 426 A CA 2.214 54.237 52.037 -0.024 0.000 0.639 426 A CB -0.484 18.508 19.000 -0.013 0.000 0.820 426 A HN 0.908 nan 8.150 nan 0.000 0.451 427 D N -1.134 119.258 120.400 -0.014 0.000 2.325 427 D HA 0.084 4.726 4.640 0.004 0.000 0.234 427 D C 1.160 177.455 176.300 -0.008 0.000 1.122 427 D CA 0.593 54.591 54.000 -0.003 0.000 0.850 427 D CB -0.003 40.804 40.800 0.011 0.000 0.921 427 D HN 0.390 nan 8.370 nan 0.000 0.513 428 K N 1.460 121.839 120.400 -0.035 0.000 2.044 428 K HA -0.110 4.212 4.320 0.004 0.000 0.210 428 K C -0.814 175.775 176.600 -0.019 0.000 1.049 428 K CA 1.369 57.624 56.287 -0.054 0.000 0.927 428 K CB -1.216 31.203 32.500 -0.134 0.000 0.713 428 K HN 0.106 nan 8.250 nan 0.000 0.443 429 P HA -0.171 nan 4.420 nan 0.000 0.214 429 P C 1.360 178.678 177.300 0.030 0.000 1.163 429 P CA 0.982 64.095 63.100 0.021 0.000 0.889 429 P CB -0.090 31.620 31.700 0.017 0.000 0.790 430 L N -0.568 120.669 121.223 0.023 0.000 1.990 430 L HA -0.196 4.147 4.340 0.004 0.000 0.213 430 L C 2.329 179.221 176.870 0.037 0.000 1.072 430 L CA 1.794 56.651 54.840 0.028 0.000 0.755 430 L CB -1.468 40.605 42.059 0.024 0.000 0.889 430 L HN -0.115 nan 8.230 nan 0.000 0.432 431 I N -0.357 120.237 120.570 0.040 0.000 2.118 431 I HA -0.350 3.823 4.170 0.004 0.000 0.241 431 I C 2.072 178.232 176.117 0.070 0.000 1.070 431 I CA 1.735 63.070 61.300 0.059 0.000 1.327 431 I CB -0.550 37.488 38.000 0.064 0.000 1.034 431 I HN 0.299 nan 8.210 nan 0.000 0.405 432 D N 0.515 120.959 120.400 0.073 0.000 2.178 432 D HA -0.204 4.439 4.640 0.004 0.000 0.201 432 D C 2.033 178.379 176.300 0.078 0.000 0.980 432 D CA 1.032 55.089 54.000 0.095 0.000 0.842 432 D CB -0.237 40.636 40.800 0.122 0.000 0.948 432 D HN 0.330 nan 8.370 nan 0.000 0.472 433 K N 0.926 121.362 120.400 0.059 0.000 2.002 433 K HA -0.153 4.170 4.320 0.004 0.000 0.209 433 K C 1.837 178.460 176.600 0.039 0.000 1.048 433 K CA 1.189 57.504 56.287 0.047 0.000 0.930 433 K CB 0.090 32.612 32.500 0.038 0.000 0.714 433 K HN 0.075 nan 8.250 nan 0.000 0.438 434 E N 0.693 120.912 120.200 0.032 0.000 2.077 434 E HA -0.197 4.155 4.350 0.004 0.000 0.193 434 E C 2.141 178.741 176.600 0.000 0.000 0.989 434 E CA 1.438 57.843 56.400 0.009 0.000 0.800 434 E CB -0.204 29.502 29.700 0.010 0.000 0.746 434 E HN 0.365 nan 8.360 nan 0.000 0.452 435 I N 1.241 121.835 120.570 0.041 0.000 2.185 435 I HA -0.275 3.898 4.170 0.004 0.000 0.246 435 I C 2.589 178.745 176.117 0.066 0.000 1.088 435 I CA 1.398 62.737 61.300 0.065 0.000 1.347 435 I CB -0.738 37.336 38.000 0.122 0.000 1.041 435 I HN 0.203 nan 8.210 nan 0.000 0.415 436 G N 0.464 109.304 108.800 0.067 0.000 2.446 436 G HA2 -0.241 3.721 3.960 0.004 0.000 0.217 436 G HA3 -0.241 3.721 3.960 0.004 0.000 0.217 436 G C 1.492 176.429 174.900 0.062 0.000 1.168 436 G CA 0.806 45.949 45.100 0.072 0.000 0.771 436 G HN 0.469 nan 8.290 nan 0.000 0.551 437 E N 0.306 120.520 120.200 0.025 0.000 2.072 437 E HA -0.093 4.260 4.350 0.004 0.000 0.191 437 E C 2.820 179.390 176.600 -0.050 0.000 0.985 437 E CA 1.296 57.694 56.400 -0.004 0.000 0.801 437 E CB -0.340 29.344 29.700 -0.026 0.000 0.750 437 E HN 0.430 nan 8.360 nan 0.000 0.452 438 V N -0.078 119.761 119.914 -0.125 0.000 2.453 438 V HA -0.249 3.873 4.120 0.004 0.000 0.252 438 V C 2.056 178.138 176.094 -0.020 0.000 1.068 438 V CA 1.384 63.526 62.300 -0.263 0.000 1.070 438 V CB -0.544 30.864 31.823 -0.691 0.000 0.664 438 V HN 0.113 nan 8.190 nan 0.000 0.461 439 L N 0.606 121.892 121.223 0.106 0.000 2.109 439 L HA 0.237 4.580 4.340 0.004 0.000 0.207 439 L C 2.672 179.724 176.870 0.304 0.000 1.086 439 L CA 2.011 56.996 54.840 0.242 0.000 0.760 439 L CB -1.447 40.811 42.059 0.331 0.000 0.910 439 L HN 0.466 nan 8.230 nan 0.000 0.437 440 A N -2.250 120.709 122.820 0.232 0.000 2.044 440 A HA 0.039 4.361 4.320 0.004 0.000 0.213 440 A C 1.470 179.165 177.584 0.184 0.000 1.169 440 A CA 0.459 52.644 52.037 0.247 0.000 0.724 440 A CB -0.437 18.672 19.000 0.182 0.000 0.840 440 A HN 0.306 nan 8.150 nan 0.000 0.463 441 T N -0.393 114.179 114.554 0.031 0.000 2.903 441 T HA 0.196 4.549 4.350 0.004 0.000 0.314 441 T C 1.047 175.653 174.700 -0.156 0.000 1.078 441 T CA 0.767 62.723 62.100 -0.240 0.000 1.114 441 T CB 0.302 68.942 68.868 -0.379 0.000 0.987 441 T HN 0.650 nan 8.240 nan 0.000 0.548 442 H N 0.423 119.517 119.070 0.039 0.000 2.615 442 H HA 0.359 4.917 4.556 0.004 0.000 0.275 442 H C 0.352 175.692 175.328 0.018 0.000 0.981 442 H CA -0.317 55.758 56.048 0.045 0.000 1.252 442 H CB 0.028 29.820 29.762 0.050 0.000 1.447 442 H HN 0.427 nan 8.280 nan 0.000 0.498 443 D N 1.744 122.042 120.400 -0.170 0.000 2.339 443 D HA -0.000 4.642 4.640 0.004 0.000 0.241 443 D C 0.911 177.157 176.300 -0.090 0.000 1.183 443 D CA -0.106 53.858 54.000 -0.059 0.000 0.859 443 D CB 0.763 41.531 40.800 -0.053 0.000 1.067 443 D HN 0.121 nan 8.370 nan 0.000 0.484 444 E N 2.058 122.236 120.200 -0.037 0.000 2.097 444 E HA -0.156 4.196 4.350 0.004 0.000 0.196 444 E C 1.527 178.125 176.600 -0.004 0.000 1.000 444 E CA 1.285 57.670 56.400 -0.025 0.000 0.804 444 E CB -0.113 29.596 29.700 0.015 0.000 0.740 444 E HN 0.576 nan 8.360 nan 0.000 0.454 445 T N 1.099 115.655 114.554 0.002 0.000 2.708 445 T HA -0.214 4.139 4.350 0.004 0.000 0.266 445 T C 1.923 176.619 174.700 -0.007 0.000 1.037 445 T CA 1.759 63.867 62.100 0.012 0.000 1.146 445 T CB -0.230 68.647 68.868 0.015 0.000 0.865 445 T HN 0.088 nan 8.240 nan 0.000 0.435 446 Q N 1.509 121.285 119.800 -0.041 0.000 2.050 446 Q HA -0.072 4.270 4.340 0.004 0.000 0.202 446 Q C 2.284 178.219 176.000 -0.109 0.000 0.980 446 Q CA 1.728 57.489 55.803 -0.070 0.000 0.840 446 Q CB -0.376 28.300 28.738 -0.104 0.000 0.898 446 Q HN 0.460 nan 8.270 nan 0.000 0.424 447 R N -0.394 120.012 120.500 -0.157 0.000 2.134 447 R HA -0.271 4.072 4.340 0.004 0.000 0.248 447 R C 2.272 178.475 176.300 -0.163 0.000 1.143 447 R CA 2.297 58.246 56.100 -0.252 0.000 0.957 447 R CB -0.189 29.923 30.300 -0.313 0.000 0.867 447 R HN 0.475 nan 8.270 nan 0.000 0.441 448 Q N -0.721 119.090 119.800 0.018 0.000 2.046 448 Q HA -0.075 4.267 4.340 0.004 0.000 0.200 448 Q C 2.226 178.294 176.000 0.114 0.000 0.975 448 Q CA 1.404 57.308 55.803 0.169 0.000 0.836 448 Q CB -0.111 28.743 28.738 0.194 0.000 0.896 448 Q HN 0.483 nan 8.270 nan 0.000 0.428 449 A N 0.935 123.784 122.820 0.048 0.000 1.948 449 A HA -0.203 4.120 4.320 0.004 0.000 0.220 449 A C 2.046 179.643 177.584 0.021 0.000 1.177 449 A CA 1.329 53.387 52.037 0.035 0.000 0.636 449 A CB -0.701 18.307 19.000 0.013 0.000 0.815 449 A HN 0.290 nan 8.150 nan 0.000 0.449 450 L N -2.645 118.553 121.223 -0.041 0.000 2.044 450 L HA -0.149 4.193 4.340 0.004 0.000 0.205 450 L C 2.576 179.429 176.870 -0.029 0.000 1.075 450 L CA 1.375 56.168 54.840 -0.077 0.000 0.747 450 L CB -0.731 41.218 42.059 -0.183 0.000 0.903 450 L HN 0.476 nan 8.230 nan 0.000 0.435 451 Y N 0.185 120.479 120.300 -0.011 0.000 2.114 451 Y HA -0.366 4.187 4.550 0.005 0.000 0.282 451 Y C 2.982 178.918 175.900 0.061 0.000 1.165 451 Y CA 1.584 59.691 58.100 0.013 0.000 1.148 451 Y CB -0.219 38.223 38.460 -0.029 0.000 0.972 451 Y HN 0.127 nan 8.280 nan 0.000 0.504 452 R N 0.693 121.325 120.500 0.220 0.000 2.094 452 R HA -0.251 4.092 4.340 0.004 0.000 0.239 452 R C 1.843 178.221 176.300 0.130 0.000 1.137 452 R CA 2.399 58.590 56.100 0.152 0.000 0.943 452 R CB -0.613 29.754 30.300 0.112 0.000 0.850 452 R HN 0.327 nan 8.270 nan 0.000 0.433 453 D N -0.303 120.159 120.400 0.104 0.000 2.104 453 D HA -0.146 4.497 4.640 0.004 0.000 0.194 453 D C 1.931 178.298 176.300 0.112 0.000 0.994 453 D CA 1.824 55.877 54.000 0.089 0.000 0.830 453 D CB 0.006 40.842 40.800 0.059 0.000 0.959 453 D HN 0.375 nan 8.370 nan 0.000 0.452 454 I N 0.071 120.720 120.570 0.132 0.000 2.113 454 I HA -0.252 3.920 4.170 0.004 0.000 0.238 454 I C 2.366 178.605 176.117 0.204 0.000 1.070 454 I CA 0.832 62.230 61.300 0.163 0.000 1.332 454 I CB -0.290 37.823 38.000 0.187 0.000 1.044 454 I HN 0.117 nan 8.210 nan 0.000 0.402 455 L N -0.141 121.224 121.223 0.237 0.000 2.083 455 L HA -0.186 4.157 4.340 0.004 0.000 0.209 455 L C 2.585 179.587 176.870 0.220 0.000 1.083 455 L CA 1.460 56.454 54.840 0.256 0.000 0.752 455 L CB -1.163 41.052 42.059 0.260 0.000 0.899 455 L HN 0.317 nan 8.230 nan 0.000 0.433 456 T N -0.750 113.907 114.554 0.172 0.000 2.737 456 T HA -0.128 4.225 4.350 0.004 0.000 0.265 456 T C 2.052 176.858 174.700 0.176 0.000 1.038 456 T CA 1.001 63.197 62.100 0.160 0.000 1.144 456 T CB -0.130 68.806 68.868 0.114 0.000 0.866 456 T HN 0.265 nan 8.240 nan 0.000 0.434 457 R N 0.656 121.242 120.500 0.143 0.000 2.094 457 R HA -0.021 4.321 4.340 0.004 0.000 0.239 457 R C 2.483 178.859 176.300 0.126 0.000 1.137 457 R CA 1.305 57.474 56.100 0.116 0.000 0.943 457 R CB -0.709 29.648 30.300 0.094 0.000 0.850 457 R HN 0.335 nan 8.270 nan 0.000 0.433 458 L N -0.849 120.476 121.223 0.170 0.000 2.079 458 L HA -0.241 4.102 4.340 0.004 0.000 0.210 458 L C 2.483 179.470 176.870 0.196 0.000 1.081 458 L CA 1.494 56.449 54.840 0.192 0.000 0.752 458 L CB -0.472 41.767 42.059 0.299 0.000 0.896 458 L HN 0.319 nan 8.230 nan 0.000 0.433 459 H N 0.029 119.173 119.070 0.124 0.000 2.284 459 H HA -0.143 4.416 4.556 0.004 0.000 0.304 459 H C 1.928 177.289 175.328 0.054 0.000 1.069 459 H CA 1.758 57.862 56.048 0.094 0.000 1.327 459 H CB 0.114 29.930 29.762 0.090 0.000 1.387 459 H HN 0.168 nan 8.280 nan 0.000 0.498 460 D N 0.272 120.748 120.400 0.127 0.000 2.158 460 D HA -0.135 4.508 4.640 0.004 0.000 0.197 460 D C 1.684 177.975 176.300 -0.015 0.000 0.995 460 D CA 1.137 55.165 54.000 0.047 0.000 0.846 460 D CB -0.139 40.712 40.800 0.085 0.000 0.941 460 D HN 0.378 nan 8.370 nan 0.000 0.456 461 E N -0.290 119.906 120.200 -0.006 0.000 2.502 461 E HA 0.228 4.581 4.350 0.004 0.000 0.194 461 E C 0.471 177.026 176.600 -0.074 0.000 1.062 461 E CA 0.306 56.689 56.400 -0.029 0.000 0.867 461 E CB -0.306 29.386 29.700 -0.014 0.000 0.888 461 E HN 0.193 nan 8.360 nan 0.000 0.510 462 A N -0.234 122.523 122.820 -0.106 0.000 2.704 462 A HA -0.240 4.082 4.320 0.004 0.000 0.299 462 A C 1.602 179.094 177.584 -0.153 0.000 1.507 462 A CA 0.726 52.676 52.037 -0.144 0.000 0.776 462 A CB -2.174 16.738 19.000 -0.146 0.000 1.027 462 A HN 0.133 nan 8.150 nan 0.000 0.475 463 V N -2.221 117.572 119.914 -0.201 0.000 2.469 463 V HA -0.165 3.958 4.120 0.004 0.000 0.251 463 V C 1.283 177.057 176.094 -0.534 0.000 1.064 463 V CA 2.149 64.199 62.300 -0.416 0.000 1.066 463 V CB -0.749 30.689 31.823 -0.642 0.000 0.667 463 V HN 0.669 nan 8.190 nan 0.000 0.461 464 Y N -1.581 118.699 120.300 -0.033 0.000 2.567 464 Y HA 0.669 5.222 4.550 0.004 0.000 0.333 464 Y C -0.165 175.684 175.900 -0.085 0.000 1.106 464 Y CA -1.236 56.840 58.100 -0.040 0.000 1.157 464 Y CB 1.684 40.126 38.460 -0.031 0.000 1.277 464 Y HN -0.128 nan 8.280 nan 0.000 0.490 465 L N 4.636 125.914 121.223 0.090 0.000 2.417 465 L HA 0.537 4.880 4.340 0.004 0.000 0.259 465 L C -2.883 173.969 176.870 -0.029 0.000 1.023 465 L CA -2.039 52.792 54.840 -0.015 0.000 0.901 465 L CB 1.177 43.200 42.059 -0.060 0.000 1.227 465 L HN 0.356 nan 8.230 nan 0.000 0.454 466 P HA 0.168 nan 4.420 nan 0.000 0.267 466 P C 0.236 177.440 177.300 -0.160 0.000 1.205 466 P CA 0.237 63.261 63.100 -0.127 0.000 0.765 466 P CB 1.224 32.846 31.700 -0.130 0.000 0.828 467 I N 0.179 120.636 120.570 -0.188 0.000 3.345 467 I HA 0.099 4.271 4.170 0.004 0.000 0.258 467 I C 0.839 176.809 176.117 -0.246 0.000 1.134 467 I CA 0.671 61.872 61.300 -0.164 0.000 1.457 467 I CB 0.210 38.161 38.000 -0.082 0.000 1.425 467 I HN 0.294 nan 8.210 nan 0.000 0.461 468 S N -0.890 114.630 115.700 -0.300 0.000 2.541 468 S HA 0.508 4.981 4.470 0.004 0.000 0.271 468 S C -1.706 172.672 174.600 -0.370 0.000 1.133 468 S CA -0.425 57.590 58.200 -0.309 0.000 0.876 468 S CB 0.956 64.059 63.200 -0.162 0.000 1.105 468 S HN 0.080 nan 8.310 nan 0.000 0.470 469 Y N 3.877 124.130 120.300 -0.078 0.000 2.385 469 Y HA 0.466 5.018 4.550 0.004 0.000 0.341 469 Y C 0.516 176.364 175.900 -0.087 0.000 0.965 469 Y CA -1.204 56.844 58.100 -0.086 0.000 1.180 469 Y CB 0.216 38.634 38.460 -0.070 0.000 1.139 469 Y HN 0.631 nan 8.280 nan 0.000 0.502 470 I N -0.592 119.999 120.570 0.034 0.000 2.677 470 I HA 0.761 4.934 4.170 0.004 0.000 0.305 470 I C 0.016 176.096 176.117 -0.062 0.000 0.988 470 I CA -0.485 60.792 61.300 -0.038 0.000 1.260 470 I CB 1.462 39.417 38.000 -0.075 0.000 1.410 470 I HN 0.293 nan 8.210 nan 0.000 0.523 471 S N 3.620 119.254 115.700 -0.111 0.000 2.664 471 S HA 0.618 5.091 4.470 0.004 0.000 0.304 471 S C -0.258 174.216 174.600 -0.210 0.000 1.099 471 S CA -0.669 57.435 58.200 -0.160 0.000 1.003 471 S CB 1.281 64.382 63.200 -0.164 0.000 1.092 471 S HN 0.728 nan 8.310 nan 0.000 0.525 472 M N 3.102 122.537 119.600 -0.274 0.000 2.228 472 M HA 0.309 4.791 4.480 0.004 0.000 0.351 472 M C -0.414 175.691 176.300 -0.325 0.000 1.233 472 M CA 0.333 55.437 55.300 -0.327 0.000 1.129 472 M CB -0.075 32.255 32.600 -0.450 0.000 1.604 472 M HN 0.725 nan 8.290 nan 0.000 0.457 473 M N 3.365 122.760 119.600 -0.340 0.000 2.644 473 M HA 0.862 5.345 4.480 0.004 0.000 0.304 473 M C -1.682 174.456 176.300 -0.270 0.000 1.215 473 M CA -0.967 54.124 55.300 -0.349 0.000 0.871 473 M CB 1.906 34.107 32.600 -0.666 0.000 1.740 473 M HN 0.348 nan 8.290 nan 0.000 0.464 474 V N 1.799 121.640 119.914 -0.122 0.000 2.808 474 V HA 0.652 4.774 4.120 0.004 0.000 0.308 474 V C -1.031 175.063 176.094 -0.000 0.000 1.099 474 V CA -0.658 61.595 62.300 -0.078 0.000 0.920 474 V CB 2.330 34.114 31.823 -0.066 0.000 1.014 474 V HN 0.796 nan 8.190 nan 0.000 0.425 475 V N 3.653 123.509 119.914 -0.097 0.000 2.588 475 V HA 0.852 4.974 4.120 0.004 0.000 0.304 475 V C -0.266 175.614 176.094 -0.358 0.000 1.042 475 V CA -0.327 61.805 62.300 -0.281 0.000 0.877 475 V CB 2.120 33.639 31.823 -0.508 0.000 0.996 475 V HN 1.045 nan 8.190 nan 0.000 0.425 476 S N 3.127 118.737 115.700 -0.151 0.000 2.556 476 S HA 0.625 5.098 4.470 0.004 0.000 0.271 476 S C -0.975 173.872 174.600 0.411 0.000 1.135 476 S CA -1.153 57.138 58.200 0.151 0.000 0.858 476 S CB 1.737 65.059 63.200 0.203 0.000 1.114 476 S HN 0.546 nan 8.310 nan 0.000 0.468 477 K N 1.650 122.306 120.400 0.427 0.000 2.451 477 K HA 0.171 4.494 4.320 0.004 0.000 0.280 477 K C -1.773 174.927 176.600 0.166 0.000 1.020 477 K CA -1.648 54.802 56.287 0.272 0.000 1.008 477 K CB 0.313 32.901 32.500 0.146 0.000 0.917 477 K HN 0.369 nan 8.250 nan 0.000 0.478 478 P HA -0.183 nan 4.420 nan 0.000 0.218 478 P C 0.048 177.326 177.300 -0.036 0.000 1.148 478 P CA 1.242 64.350 63.100 0.014 0.000 0.822 478 P CB 0.255 31.958 31.700 0.005 0.000 0.784 479 E N -0.600 119.594 120.200 -0.009 0.000 2.267 479 E HA -0.128 4.225 4.350 0.004 0.000 0.197 479 E C 1.747 178.338 176.600 -0.015 0.000 0.998 479 E CA 0.736 57.125 56.400 -0.017 0.000 0.830 479 E CB -0.866 28.830 29.700 -0.007 0.000 0.751 479 E HN 0.283 nan 8.360 nan 0.000 0.491 480 L N -0.193 121.030 121.223 0.001 0.000 2.376 480 L HA 0.060 4.402 4.340 0.004 0.000 0.219 480 L C 1.198 178.055 176.870 -0.022 0.000 1.133 480 L CA 0.407 55.253 54.840 0.010 0.000 0.816 480 L CB -0.898 41.191 42.059 0.049 0.000 0.933 480 L HN 0.320 nan 8.230 nan 0.000 0.449 481 G N 0.480 109.231 108.800 -0.083 0.000 2.725 481 G HA2 -0.317 3.646 3.960 0.004 0.000 0.220 481 G HA3 -0.317 3.646 3.960 0.004 0.000 0.220 481 G C -0.313 174.480 174.900 -0.177 0.000 1.357 481 G CA -0.258 44.762 45.100 -0.134 0.000 0.866 481 G HN 0.352 nan 8.290 nan 0.000 0.548 482 N N 0.024 118.645 118.700 -0.133 0.000 2.454 482 N HA 0.326 5.069 4.740 0.004 0.000 0.260 482 N C 0.547 176.047 175.510 -0.015 0.000 1.218 482 N CA -0.126 52.904 53.050 -0.034 0.000 0.904 482 N CB 0.141 38.621 38.487 -0.012 0.000 1.065 482 N HN 0.533 nan 8.380 nan 0.000 0.462 483 I N 5.342 125.916 120.570 0.006 0.000 2.315 483 I HA 0.329 4.501 4.170 0.004 0.000 0.291 483 I C -1.970 174.007 176.117 -0.233 0.000 1.006 483 I CA -2.381 58.884 61.300 -0.059 0.000 1.265 483 I CB 0.686 38.687 38.000 0.002 0.000 1.387 483 I HN 0.473 nan 8.210 nan 0.000 0.475 484 P HA 0.276 nan 4.420 nan 0.000 0.276 484 P C -1.384 175.758 177.300 -0.264 0.000 1.252 484 P CA -0.167 62.789 63.100 -0.240 0.000 0.802 484 P CB 0.553 32.211 31.700 -0.069 0.000 1.035 485 Y N -0.703 119.680 120.300 0.139 0.000 2.377 485 Y HA 0.534 5.086 4.550 0.003 0.000 0.339 485 Y C 0.887 176.869 175.900 0.136 0.000 1.011 485 Y CA -1.272 56.951 58.100 0.205 0.000 1.093 485 Y CB 1.337 39.873 38.460 0.126 0.000 1.201 485 Y HN 0.358 nan 8.280 nan 0.000 0.455 486 A N 4.434 127.435 122.820 0.302 0.000 2.440 486 A HA 0.281 4.604 4.320 0.004 0.000 0.251 486 A C -1.659 176.053 177.584 0.213 0.000 1.089 486 A CA -1.238 50.902 52.037 0.172 0.000 0.779 486 A CB 0.124 19.178 19.000 0.089 0.000 1.022 486 A HN 0.673 nan 8.150 nan 0.000 0.492 487 P HA -0.161 nan 4.420 nan 0.000 0.217 487 P C 0.125 177.618 177.300 0.322 0.000 1.162 487 P CA 1.143 64.390 63.100 0.246 0.000 0.901 487 P CB -0.085 31.746 31.700 0.218 0.000 0.793 488 I N -0.570 120.160 120.570 0.266 0.000 2.436 488 I HA 0.058 4.231 4.170 0.004 0.000 0.289 488 I C 1.635 177.865 176.117 0.188 0.000 1.083 488 I CA -0.401 61.004 61.300 0.176 0.000 1.372 488 I CB 1.067 39.134 38.000 0.112 0.000 1.408 488 I HN -0.060 nan 8.210 nan 0.000 0.516 489 A N 4.754 127.691 122.820 0.195 0.000 1.958 489 A HA -0.220 4.102 4.320 0.004 0.000 0.221 489 A C 2.063 179.769 177.584 0.204 0.000 1.178 489 A CA 2.512 54.662 52.037 0.189 0.000 0.642 489 A CB -0.908 18.194 19.000 0.170 0.000 0.816 489 A HN 0.806 nan 8.150 nan 0.000 0.453 490 T N -1.958 112.719 114.554 0.206 0.000 3.129 490 T HA 0.233 4.585 4.350 0.004 0.000 0.251 490 T C 0.448 175.252 174.700 0.174 0.000 1.117 490 T CA 0.202 62.419 62.100 0.195 0.000 1.034 490 T CB -0.006 68.960 68.868 0.163 0.000 0.968 490 T HN 0.581 nan 8.240 nan 0.000 0.526 491 E N 0.710 120.994 120.200 0.140 0.000 2.250 491 E HA 0.654 5.006 4.350 0.004 0.000 0.265 491 E C -0.666 175.873 176.600 -0.102 0.000 1.033 491 E CA -0.865 55.573 56.400 0.064 0.000 0.888 491 E CB 1.447 31.187 29.700 0.066 0.000 1.151 491 E HN 0.314 nan 8.360 nan 0.000 0.412 492 I N 2.183 122.581 120.570 -0.287 0.000 2.512 492 I HA 0.222 4.395 4.170 0.004 0.000 0.287 492 I C -2.304 173.431 176.117 -0.638 0.000 1.069 492 I CA -2.119 58.673 61.300 -0.848 0.000 1.056 492 I CB 2.132 39.359 38.000 -1.287 0.000 1.229 492 I HN 0.244 nan 8.210 nan 0.000 0.429 493 P HA 0.201 nan 4.420 nan 0.000 0.220 493 P C 0.536 177.737 177.300 -0.164 0.000 1.806 493 P CA -0.084 62.887 63.100 -0.214 0.000 0.976 493 P CB -0.325 31.309 31.700 -0.111 0.000 1.952 494 F N 1.642 121.567 119.950 -0.041 0.000 2.216 494 F HA -0.148 4.381 4.527 0.004 0.000 0.300 494 F C 2.337 178.309 175.800 0.287 0.000 1.085 494 F CA 0.865 58.853 58.000 -0.021 0.000 1.326 494 F CB -0.212 38.597 39.000 -0.318 0.000 1.027 494 F HN 0.183 nan 8.300 nan 0.000 0.497 495 E N 0.938 121.493 120.200 0.592 0.000 2.516 495 E HA -0.175 4.178 4.350 0.004 0.000 0.199 495 E C 0.863 177.576 176.600 0.188 0.000 1.069 495 E CA 0.824 57.466 56.400 0.402 0.000 0.876 495 E CB -0.415 29.373 29.700 0.146 0.000 0.843 495 E HN 0.543 nan 8.360 nan 0.000 0.530 496 Q N 0.317 120.213 119.800 0.160 0.000 2.171 496 Q HA 0.341 4.683 4.340 0.004 0.000 0.218 496 Q C 0.053 176.097 176.000 0.074 0.000 0.822 496 Q CA -0.199 55.655 55.803 0.085 0.000 0.987 496 Q CB 0.934 29.700 28.738 0.048 0.000 1.144 496 Q HN 0.260 nan 8.270 nan 0.000 0.494 497 I N 1.771 122.409 120.570 0.113 0.000 2.365 497 I HA 0.167 4.340 4.170 0.004 0.000 0.291 497 I C -0.149 176.020 176.117 0.087 0.000 1.004 497 I CA -0.125 61.229 61.300 0.091 0.000 1.311 497 I CB 0.932 38.999 38.000 0.112 0.000 1.401 497 I HN -0.221 nan 8.210 nan 0.000 0.491 498 K N 7.557 127.989 120.400 0.053 0.000 2.376 498 K HA 0.556 4.879 4.320 0.004 0.000 0.257 498 K C -2.498 174.120 176.600 0.029 0.000 0.939 498 K CA -1.522 54.789 56.287 0.041 0.000 0.809 498 K CB 1.988 34.504 32.500 0.026 0.000 1.121 498 K HN 0.331 nan 8.250 nan 0.000 0.425 499 P HA 0.000 nan 4.420 nan 0.000 0.216 499 P CA 0.000 63.111 63.100 0.018 0.000 0.800 499 P CB 0.000 31.713 31.700 0.022 0.000 0.726