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 1w52_1_X DATA FIRST_RESID 1 DATA SEQUENCE KEVcYTPLGc FSDDKPWAGT LQRPLKSLPW SPEEVNTRFL LYTNKNPDSY DATA SEQUENCE QLITARDVAT IKSSNFQSSR KTHFVIHGFR DRGEDSWPSD McKKILQVET DATA SEQUENCE TNcISVDWSS GAKAEYTQAV QNIRIVGAET AYLIQQLLTE LSYNPENVHI DATA SEQUENCE IGHSLGAHTA GEAGRRLEGR VGRVTGLDPA EPCFQDASEE VRLDPSDAQF DATA SEQUENCE VDVIHTDASP MLPSLGFGMS QKVGHMDFFP NGGKQMPGcK RSXXXXFIDI DATA SEQUENCE NGIWQGAQDY LAcNHLKSFE YYSSSILNPD GFLAYPcDSY DKFQENGcFP DATA SEQUENCE cPAGGcPKMG HYADQYKEKT SAVEQTFFLN TGESGDYTSW RYRVSITLAG DATA SEQUENCE SGKANGYLKV TLRGSNGNSK QYEIFKGSLQ PDSSYTLDVD VNFIIGKIQE DATA SEQUENCE VKFVWNKTVL NLSKPQLGAS RITVQSGADG TEYKFcGSGT VQDNVEQSLY DATA SEQUENCE Pc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.623 176.600 0.038 0.000 0.988 1 K CA 0.000 56.307 56.287 0.033 0.000 0.838 1 K CB 0.000 32.520 32.500 0.033 0.000 1.064 2 E N -0.139 120.082 120.200 0.034 0.000 2.421 2 E HA 0.521 4.871 4.350 -0.000 0.000 0.253 2 E C 0.052 176.670 176.600 0.031 0.000 1.277 2 E CA -0.916 55.511 56.400 0.044 0.000 0.968 2 E CB 1.055 30.773 29.700 0.030 0.000 1.040 2 E HN 0.007 nan 8.360 nan 0.000 0.512 3 V N -2.559 117.390 119.914 0.059 0.000 2.891 3 V HA 0.471 4.591 4.120 -0.000 0.000 0.304 3 V C -0.688 175.417 176.094 0.018 0.000 1.171 3 V CA -1.140 61.146 62.300 -0.024 0.000 0.943 3 V CB 0.757 32.528 31.823 -0.087 0.000 1.037 3 V HN 0.932 nan 8.190 nan 0.000 0.427 4 c N 3.516 122.044 118.600 -0.120 0.000 2.349 4 c HA 0.959 5.529 4.570 -0.000 0.000 0.361 4 c C -0.574 173.401 174.090 -0.191 0.000 1.189 4 c CA -0.299 56.017 56.329 -0.021 0.000 2.155 4 c CB 0.983 43.472 42.510 -0.035 0.000 2.336 4 c HN 0.926 nan 8.230 nan 0.000 0.540 5 Y N -0.728 119.647 120.300 0.124 0.000 2.625 5 Y HA 0.387 4.937 4.550 -0.000 0.000 0.338 5 Y C 1.398 177.304 175.900 0.010 0.000 1.123 5 Y CA 0.159 58.295 58.100 0.060 0.000 1.046 5 Y CB 1.023 39.520 38.460 0.060 0.000 1.299 5 Y HN 0.939 nan 8.280 nan 0.000 0.464 6 T N -0.501 114.165 114.554 0.188 0.000 1.657 6 T HA -0.254 4.096 4.350 -0.000 0.000 0.101 6 T C -0.913 173.766 174.700 -0.035 0.000 1.940 6 T CA 2.000 64.129 62.100 0.047 0.000 0.846 6 T CB -2.031 66.850 68.868 0.021 0.000 0.814 6 T HN 0.594 nan 8.240 nan 0.000 0.385 7 P HA 0.417 nan 4.420 nan 0.000 0.268 7 P C 1.348 178.485 177.300 -0.272 0.000 1.329 7 P CA 0.052 62.999 63.100 -0.254 0.000 0.899 7 P CB -0.194 31.197 31.700 -0.516 0.000 1.378 8 L N -1.668 119.462 121.223 -0.155 0.000 2.446 8 L HA 0.275 4.615 4.340 -0.000 0.000 0.219 8 L C 1.484 178.310 176.870 -0.074 0.000 1.116 8 L CA 0.647 55.439 54.840 -0.081 0.000 0.844 8 L CB -0.914 41.195 42.059 0.083 0.000 0.970 8 L HN 0.136 nan 8.230 nan 0.000 0.457 9 G N -0.508 108.271 108.800 -0.036 0.000 2.481 9 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.230 9 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.230 9 G C -0.551 174.267 174.900 -0.136 0.000 1.210 9 G CA -0.372 44.655 45.100 -0.122 0.000 0.936 9 G HN 0.160 nan 8.290 nan 0.000 0.583 10 c N -0.730 117.635 118.600 -0.391 0.000 2.667 10 c HA 0.839 5.409 4.570 -0.000 0.000 0.323 10 c C -0.842 172.810 174.090 -0.731 0.000 1.214 10 c CA -0.439 55.703 56.329 -0.312 0.000 1.721 10 c CB 1.033 43.449 42.510 -0.157 0.000 2.275 10 c HN 0.568 nan 8.230 nan 0.000 0.491 11 F N 1.335 121.209 119.950 -0.126 0.000 2.646 11 F HA 0.319 4.846 4.527 0.000 0.000 0.364 11 F C 0.526 176.225 175.800 -0.170 0.000 1.137 11 F CA -0.240 57.627 58.000 -0.222 0.000 1.085 11 F CB 1.103 40.005 39.000 -0.163 0.000 1.331 11 F HN 0.491 nan 8.300 nan 0.000 0.472 12 S N 2.024 117.673 115.700 -0.085 0.000 2.465 12 S HA 0.007 4.477 4.470 -0.000 0.000 0.280 12 S C 1.224 175.879 174.600 0.092 0.000 1.232 12 S CA -0.569 57.647 58.200 0.027 0.000 1.066 12 S CB 0.179 63.428 63.200 0.081 0.000 0.929 12 S HN 0.677 nan 8.310 nan 0.000 0.494 13 D N 3.627 124.090 120.400 0.105 0.000 2.392 13 D HA -0.086 4.554 4.640 -0.000 0.000 0.228 13 D C 0.095 176.493 176.300 0.163 0.000 1.003 13 D CA 0.170 54.250 54.000 0.133 0.000 0.917 13 D CB -0.388 40.467 40.800 0.092 0.000 0.890 13 D HN 0.746 nan 8.370 nan 0.000 0.532 14 D N -0.829 119.680 120.400 0.182 0.000 2.217 14 D HA 0.237 4.877 4.640 -0.000 0.000 0.248 14 D C -0.374 176.031 176.300 0.176 0.000 1.008 14 D CA -0.862 53.227 54.000 0.147 0.000 0.914 14 D CB 0.903 41.760 40.800 0.094 0.000 1.182 14 D HN -0.146 nan 8.370 nan 0.000 0.451 15 K N 0.899 121.345 120.400 0.076 0.000 2.563 15 K HA -0.099 4.221 4.320 -0.000 0.000 0.266 15 K C -1.591 174.965 176.600 -0.073 0.000 1.009 15 K CA 0.034 56.314 56.287 -0.012 0.000 1.093 15 K CB -0.091 32.396 32.500 -0.023 0.000 0.781 15 K HN 0.538 nan 8.250 nan 0.000 0.466 16 P HA -0.059 nan 4.420 nan 0.000 0.255 16 P C -0.048 177.008 177.300 -0.406 0.000 1.301 16 P CA 0.431 63.312 63.100 -0.363 0.000 0.817 16 P CB 0.030 31.465 31.700 -0.443 0.000 1.259 17 W N 1.286 122.577 121.300 -0.016 0.000 2.595 17 W HA 0.292 4.952 4.660 -0.000 0.000 0.257 17 W C 0.894 177.391 176.519 -0.038 0.000 1.267 17 W CA 0.474 57.808 57.345 -0.019 0.000 1.300 17 W CB 0.028 29.498 29.460 0.017 0.000 1.120 17 W HN 0.025 nan 8.180 nan 0.000 0.618 18 A N -1.317 121.575 122.820 0.120 0.000 2.569 18 A HA 0.526 4.846 4.320 -0.000 0.000 0.292 18 A C 0.389 177.993 177.584 0.033 0.000 1.032 18 A CA -0.286 51.789 52.037 0.063 0.000 0.669 18 A CB 0.087 19.141 19.000 0.089 0.000 1.290 18 A HN 0.642 nan 8.150 nan 0.000 0.422 19 G N 0.678 109.485 108.800 0.013 0.000 2.246 19 G HA2 0.051 4.011 3.960 -0.000 0.000 0.273 19 G HA3 0.051 4.011 3.960 -0.000 0.000 0.273 19 G C 0.209 175.100 174.900 -0.016 0.000 1.055 19 G CA 0.827 45.928 45.100 0.003 0.000 0.851 19 G HN 1.609 nan 8.290 nan 0.000 0.500 20 T N -0.333 114.202 114.554 -0.033 0.000 2.952 20 T HA 0.541 4.891 4.350 -0.000 0.000 0.286 20 T C 1.708 176.383 174.700 -0.041 0.000 1.024 20 T CA -0.269 61.801 62.100 -0.049 0.000 1.029 20 T CB 2.026 70.844 68.868 -0.083 0.000 1.094 20 T HN 0.162 nan 8.240 nan 0.000 0.515 21 L N 0.683 121.883 121.223 -0.039 0.000 2.042 21 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 21 L C 2.278 179.125 176.870 -0.038 0.000 1.076 21 L CA 1.775 56.596 54.840 -0.031 0.000 0.749 21 L CB -0.236 41.807 42.059 -0.027 0.000 0.893 21 L HN 0.679 nan 8.230 nan 0.000 0.432 22 Q N -0.005 119.761 119.800 -0.056 0.000 2.364 22 Q HA -0.072 4.268 4.340 -0.000 0.000 0.207 22 Q C 0.196 176.137 176.000 -0.098 0.000 0.970 22 Q CA 0.992 56.748 55.803 -0.078 0.000 0.888 22 Q CB 0.162 28.833 28.738 -0.111 0.000 0.951 22 Q HN 0.417 nan 8.270 nan 0.000 0.469 23 R N -1.213 119.239 120.500 -0.081 0.000 2.627 23 R HA 0.193 4.533 4.340 -0.000 0.000 0.251 23 R C -2.348 173.932 176.300 -0.034 0.000 1.524 23 R CA -0.995 55.061 56.100 -0.074 0.000 1.606 23 R CB 0.927 31.168 30.300 -0.098 0.000 1.396 23 R HN 0.022 nan 8.270 nan 0.000 0.724 24 P HA -0.168 nan 4.420 nan 0.000 0.216 24 P C 0.296 177.598 177.300 0.002 0.000 1.153 24 P CA 0.794 63.889 63.100 -0.009 0.000 0.848 24 P CB 0.470 32.168 31.700 -0.004 0.000 0.787 25 L N -0.181 121.046 121.223 0.007 0.000 2.418 25 L HA 0.159 4.499 4.340 -0.000 0.000 0.265 25 L C 0.562 177.445 176.870 0.022 0.000 1.143 25 L CA -0.282 54.568 54.840 0.017 0.000 0.809 25 L CB 0.577 42.649 42.059 0.022 0.000 1.124 25 L HN -0.213 nan 8.230 nan 0.000 0.456 26 K N 2.830 123.248 120.400 0.031 0.000 2.253 26 K HA 0.351 4.671 4.320 -0.000 0.000 0.277 26 K C -0.787 175.840 176.600 0.046 0.000 1.053 26 K CA -0.295 56.018 56.287 0.042 0.000 0.892 26 K CB 1.316 33.843 32.500 0.045 0.000 1.102 26 K HN 0.709 nan 8.250 nan 0.000 0.469 27 S N 2.874 118.604 115.700 0.050 0.000 2.740 27 S HA 0.692 5.162 4.470 -0.000 0.000 0.300 27 S C -0.495 174.142 174.600 0.062 0.000 1.147 27 S CA -1.018 57.215 58.200 0.056 0.000 0.871 27 S CB 1.385 64.614 63.200 0.048 0.000 1.173 27 S HN 0.407 nan 8.310 nan 0.000 0.510 28 L N 0.721 121.983 121.223 0.066 0.000 2.371 28 L HA 0.594 4.934 4.340 -0.000 0.000 0.262 28 L C -2.704 174.193 176.870 0.046 0.000 1.006 28 L CA -2.676 52.198 54.840 0.058 0.000 0.818 28 L CB 2.520 44.621 42.059 0.071 0.000 1.354 28 L HN 0.446 nan 8.230 nan 0.000 0.415 29 P HA -0.077 nan 4.420 nan 0.000 0.269 29 P C -0.755 176.591 177.300 0.076 0.000 1.211 29 P CA -0.072 62.967 63.100 -0.102 0.000 0.781 29 P CB 0.336 31.813 31.700 -0.373 0.000 0.877 30 W N 0.649 121.857 121.300 -0.153 0.000 1.716 30 W HA 0.206 4.866 4.660 -0.000 0.000 0.389 30 W C 0.963 177.310 176.519 -0.288 0.000 1.745 30 W CA -0.272 56.995 57.345 -0.130 0.000 1.911 30 W CB -0.923 28.483 29.460 -0.091 0.000 1.416 30 W HN 0.286 nan 8.180 nan 0.000 0.750 31 S N -0.140 115.522 115.700 -0.063 0.000 2.617 31 S HA 0.338 4.808 4.470 -0.000 0.000 0.283 31 S C -1.898 172.447 174.600 -0.425 0.000 1.189 31 S CA -1.158 56.750 58.200 -0.487 0.000 1.036 31 S CB 2.027 65.176 63.200 -0.086 0.000 1.014 31 S HN 0.063 nan 8.310 nan 0.000 0.522 32 P HA -0.132 nan 4.420 nan 0.000 0.217 32 P C 0.938 178.150 177.300 -0.148 0.000 1.151 32 P CA 1.424 64.340 63.100 -0.308 0.000 0.849 32 P CB 0.019 31.558 31.700 -0.270 0.000 0.787 33 E N -0.421 119.705 120.200 -0.124 0.000 2.047 33 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 33 E C 1.998 178.569 176.600 -0.048 0.000 0.987 33 E CA 1.106 57.468 56.400 -0.062 0.000 0.799 33 E CB -0.656 29.020 29.700 -0.042 0.000 0.752 33 E HN 0.395 nan 8.360 nan 0.000 0.449 34 E N 0.074 120.236 120.200 -0.063 0.000 2.110 34 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 34 E C 2.017 178.703 176.600 0.143 0.000 0.988 34 E CA 1.221 57.585 56.400 -0.060 0.000 0.804 34 E CB 0.071 29.640 29.700 -0.218 0.000 0.745 34 E HN 0.090 nan 8.360 nan 0.000 0.458 35 V N 1.264 121.288 119.914 0.183 0.000 2.548 35 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 35 V C 1.061 177.228 176.094 0.121 0.000 1.055 35 V CA 0.970 63.398 62.300 0.214 0.000 1.065 35 V CB -0.884 31.013 31.823 0.123 0.000 0.681 35 V HN 0.490 nan 8.190 nan 0.000 0.462 36 N N 1.179 119.900 118.700 0.035 0.000 2.688 36 N HA -0.174 4.566 4.740 -0.000 0.000 0.258 36 N C -0.137 175.356 175.510 -0.028 0.000 1.016 36 N CA 0.325 53.374 53.050 -0.003 0.000 0.747 36 N CB -0.459 38.033 38.487 0.008 0.000 0.895 36 N HN 0.540 nan 8.380 nan 0.000 0.543 37 T N 1.999 116.503 114.554 -0.083 0.000 2.916 37 T HA 0.187 4.537 4.350 -0.000 0.000 0.303 37 T C 0.480 174.975 174.700 -0.341 0.000 1.025 37 T CA 0.260 62.229 62.100 -0.218 0.000 1.142 37 T CB 0.860 69.527 68.868 -0.334 0.000 0.947 37 T HN 0.237 nan 8.240 nan 0.000 0.544 38 R N 1.934 122.175 120.500 -0.431 0.000 2.510 38 R HA 0.257 4.597 4.340 -0.000 0.000 0.294 38 R C -1.441 174.632 176.300 -0.378 0.000 1.056 38 R CA -0.584 55.316 56.100 -0.333 0.000 0.918 38 R CB 1.188 31.396 30.300 -0.153 0.000 1.187 38 R HN 0.470 nan 8.270 nan 0.000 0.437 39 F N 4.277 124.222 119.950 -0.008 0.000 2.421 39 F HA 0.338 4.865 4.527 0.000 0.000 0.358 39 F C 0.456 176.250 175.800 -0.010 0.000 1.115 39 F CA -0.408 57.599 58.000 0.013 0.000 1.160 39 F CB 0.679 39.708 39.000 0.048 0.000 1.123 39 F HN 0.141 nan 8.300 nan 0.000 0.508 40 L N 5.419 126.708 121.223 0.110 0.000 2.305 40 L HA 0.473 4.813 4.340 -0.000 0.000 0.284 40 L C -0.899 175.991 176.870 0.034 0.000 1.013 40 L CA -0.982 53.839 54.840 -0.032 0.000 0.819 40 L CB 1.640 43.461 42.059 -0.397 0.000 1.227 40 L HN 0.367 nan 8.230 nan 0.000 0.417 41 L N 4.378 125.602 121.223 0.003 0.000 2.287 41 L HA 0.500 4.840 4.340 -0.000 0.000 0.287 41 L C -1.150 175.666 176.870 -0.089 0.000 1.022 41 L CA -0.190 54.663 54.840 0.021 0.000 0.814 41 L CB 0.601 42.691 42.059 0.051 0.000 1.217 41 L HN 0.270 nan 8.230 nan 0.000 0.420 42 Y N 2.827 123.181 120.300 0.091 0.000 2.393 42 Y HA 0.759 5.309 4.550 -0.000 0.000 0.341 42 Y C 0.483 176.419 175.900 0.059 0.000 0.988 42 Y CA -0.462 57.687 58.100 0.080 0.000 1.078 42 Y CB 2.309 40.810 38.460 0.069 0.000 1.203 42 Y HN 0.691 nan 8.280 nan 0.000 0.453 43 T N -2.218 112.455 114.554 0.199 0.000 2.843 43 T HA 0.267 4.617 4.350 -0.000 0.000 0.302 43 T C 0.025 174.788 174.700 0.105 0.000 1.232 43 T CA -1.126 61.044 62.100 0.116 0.000 1.009 43 T CB 1.233 70.140 68.868 0.066 0.000 1.254 43 T HN 0.452 nan 8.240 nan 0.000 0.504 44 N N 0.081 118.825 118.700 0.072 0.000 2.364 44 N HA -0.015 4.725 4.740 -0.000 0.000 0.183 44 N C 1.502 177.047 175.510 0.058 0.000 1.022 44 N CA 0.813 53.902 53.050 0.066 0.000 0.883 44 N CB -0.245 38.272 38.487 0.050 0.000 0.965 44 N HN 0.584 nan 8.380 nan 0.000 0.438 45 K N 0.613 121.042 120.400 0.049 0.000 2.002 45 K HA -0.039 4.281 4.320 -0.000 0.000 0.209 45 K C 0.139 176.768 176.600 0.048 0.000 1.048 45 K CA 1.140 57.451 56.287 0.039 0.000 0.930 45 K CB -0.184 32.333 32.500 0.029 0.000 0.714 45 K HN 0.401 nan 8.250 nan 0.000 0.438 46 N N 0.801 119.539 118.700 0.064 0.000 2.898 46 N HA 0.121 4.861 4.740 -0.000 0.000 0.245 46 N C -2.675 172.930 175.510 0.157 0.000 1.185 46 N CA -1.429 51.666 53.050 0.075 0.000 0.879 46 N CB 1.264 39.770 38.487 0.031 0.000 1.157 46 N HN -0.064 nan 8.380 nan 0.000 0.503 47 P HA 0.198 nan 4.420 nan 0.000 0.255 47 P C -0.404 177.039 177.300 0.238 0.000 1.427 47 P CA 0.359 63.582 63.100 0.205 0.000 0.863 47 P CB 0.629 32.395 31.700 0.110 0.000 1.444 48 D N -1.326 119.237 120.400 0.272 0.000 2.954 48 D HA 0.008 4.648 4.640 -0.000 0.000 0.266 48 D C 0.831 177.330 176.300 0.332 0.000 1.277 48 D CA 0.526 54.681 54.000 0.259 0.000 1.130 48 D CB -0.083 40.797 40.800 0.132 0.000 1.440 48 D HN 0.162 nan 8.370 nan 0.000 0.427 49 S N 0.132 115.913 115.700 0.134 0.000 2.713 49 S HA 0.541 5.011 4.470 -0.000 0.000 0.283 49 S C -0.388 174.080 174.600 -0.220 0.000 1.161 49 S CA -0.692 57.493 58.200 -0.025 0.000 0.999 49 S CB 1.154 64.268 63.200 -0.143 0.000 1.039 49 S HN 0.242 nan 8.310 nan 0.000 0.548 50 Y N -0.925 119.149 120.300 -0.377 0.000 2.650 50 Y HA 0.692 5.242 4.550 -0.000 0.000 0.331 50 Y C -0.424 175.305 175.900 -0.285 0.000 1.082 50 Y CA -1.313 56.420 58.100 -0.611 0.000 1.171 50 Y CB 0.930 38.915 38.460 -0.792 0.000 1.326 50 Y HN 0.586 nan 8.280 nan 0.000 0.513 51 Q N 1.952 121.716 119.800 -0.059 0.000 2.357 51 Q HA 0.305 4.645 4.340 -0.000 0.000 0.266 51 Q C -1.516 174.547 176.000 0.104 0.000 1.021 51 Q CA -1.061 54.721 55.803 -0.034 0.000 0.784 51 Q CB 2.587 31.307 28.738 -0.031 0.000 1.243 51 Q HN 0.690 nan 8.270 nan 0.000 0.465 52 L N 5.566 126.865 121.223 0.128 0.000 2.597 52 L HA 0.162 4.502 4.340 -0.000 0.000 0.271 52 L C -0.387 176.541 176.870 0.097 0.000 1.157 52 L CA 0.606 55.547 54.840 0.168 0.000 0.928 52 L CB -0.266 41.884 42.059 0.152 0.000 1.216 52 L HN 0.539 nan 8.230 nan 0.000 0.481 53 I N 1.284 121.922 120.570 0.114 0.000 2.982 53 I HA 0.823 4.993 4.170 -0.000 0.000 0.312 53 I C -0.524 175.668 176.117 0.124 0.000 1.041 53 I CA -0.497 60.844 61.300 0.069 0.000 1.053 53 I CB 2.364 40.367 38.000 0.004 0.000 1.248 53 I HN 0.459 nan 8.210 nan 0.000 0.471 54 T N 1.691 116.285 114.554 0.067 0.000 3.097 54 T HA 0.485 4.835 4.350 -0.000 0.000 0.332 54 T C 0.178 174.896 174.700 0.030 0.000 1.269 54 T CA -0.118 62.052 62.100 0.116 0.000 1.076 54 T CB 1.780 70.706 68.868 0.097 0.000 1.209 54 T HN 0.798 nan 8.240 nan 0.000 0.474 55 A N 1.570 124.422 122.820 0.054 0.000 2.238 55 A HA 0.087 4.407 4.320 -0.000 0.000 0.208 55 A C 1.973 179.605 177.584 0.080 0.000 1.177 55 A CA 0.459 52.454 52.037 -0.071 0.000 0.804 55 A CB -0.205 18.673 19.000 -0.203 0.000 0.823 55 A HN 0.706 nan 8.150 nan 0.000 0.482 56 R N -0.431 120.161 120.500 0.152 0.000 2.140 56 R HA 0.023 4.363 4.340 -0.000 0.000 0.213 56 R C -0.320 176.028 176.300 0.081 0.000 1.059 56 R CA 0.950 57.146 56.100 0.161 0.000 1.000 56 R CB 0.008 30.389 30.300 0.134 0.000 0.910 56 R HN 0.450 nan 8.270 nan 0.000 0.455 57 D N 0.473 120.899 120.400 0.044 0.000 2.404 57 D HA 0.116 4.756 4.640 -0.000 0.000 0.267 57 D C 0.983 177.276 176.300 -0.011 0.000 1.194 57 D CA -0.266 53.745 54.000 0.019 0.000 0.910 57 D CB 1.343 42.156 40.800 0.022 0.000 1.090 57 D HN -0.262 nan 8.370 nan 0.000 0.511 58 V N 3.177 123.074 119.914 -0.028 0.000 2.370 58 V HA -0.297 3.823 4.120 -0.000 0.000 0.252 58 V C 2.628 178.694 176.094 -0.047 0.000 1.068 58 V CA 2.085 64.349 62.300 -0.060 0.000 1.061 58 V CB -1.034 30.753 31.823 -0.058 0.000 0.656 58 V HN 0.669 nan 8.190 nan 0.000 0.455 59 A N 1.181 123.987 122.820 -0.024 0.000 1.971 59 A HA -0.328 3.992 4.320 -0.000 0.000 0.222 59 A C 2.465 180.039 177.584 -0.017 0.000 1.182 59 A CA 2.960 54.988 52.037 -0.015 0.000 0.649 59 A CB -1.178 17.818 19.000 -0.006 0.000 0.818 59 A HN 0.684 nan 8.150 nan 0.000 0.458 60 T N -1.233 113.309 114.554 -0.020 0.000 2.867 60 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 60 T C 1.763 176.445 174.700 -0.030 0.000 1.057 60 T CA 1.347 63.438 62.100 -0.016 0.000 1.136 60 T CB -0.497 68.368 68.868 -0.004 0.000 0.874 60 T HN 0.456 nan 8.240 nan 0.000 0.466 61 I N 1.060 121.591 120.570 -0.065 0.000 2.188 61 I HA -0.055 4.115 4.170 -0.000 0.000 0.237 61 I C 2.724 178.820 176.117 -0.036 0.000 1.073 61 I CA 1.105 62.341 61.300 -0.107 0.000 1.359 61 I CB -0.313 37.554 38.000 -0.222 0.000 1.083 61 I HN 0.076 nan 8.210 nan 0.000 0.412 62 K N 1.041 121.424 120.400 -0.028 0.000 2.127 62 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 62 K C 1.952 178.568 176.600 0.027 0.000 1.047 62 K CA 2.002 58.297 56.287 0.015 0.000 0.927 62 K CB -0.312 32.191 32.500 0.004 0.000 0.716 62 K HN 0.429 nan 8.250 nan 0.000 0.450 63 S N 0.085 115.793 115.700 0.012 0.000 2.593 63 S HA 0.015 4.485 4.470 -0.000 0.000 0.217 63 S C 0.652 175.263 174.600 0.019 0.000 0.966 63 S CA -0.300 57.908 58.200 0.013 0.000 0.914 63 S CB -0.134 63.068 63.200 0.004 0.000 0.776 63 S HN 0.197 nan 8.310 nan 0.000 0.523 64 S N 1.072 116.792 115.700 0.032 0.000 2.681 64 S HA 0.480 4.950 4.470 -0.000 0.000 0.299 64 S C 0.280 174.930 174.600 0.083 0.000 1.113 64 S CA -0.847 57.380 58.200 0.046 0.000 1.013 64 S CB 0.667 63.892 63.200 0.043 0.000 1.076 64 S HN 0.107 nan 8.310 nan 0.000 0.534 65 N N -0.143 118.601 118.700 0.073 0.000 2.573 65 N HA 0.111 4.851 4.740 -0.000 0.000 0.187 65 N C -0.056 175.508 175.510 0.090 0.000 1.107 65 N CA -0.018 53.071 53.050 0.066 0.000 0.918 65 N CB -0.619 37.893 38.487 0.042 0.000 0.966 65 N HN 0.657 nan 8.380 nan 0.000 0.448 66 F N 2.769 122.708 119.950 -0.019 0.000 2.604 66 F HA -0.145 4.382 4.527 -0.000 0.000 0.390 66 F C 0.433 176.233 175.800 0.000 0.000 1.053 66 F CA -0.084 57.899 58.000 -0.028 0.000 1.256 66 F CB 0.487 39.449 39.000 -0.064 0.000 0.996 66 F HN 0.145 nan 8.300 nan 0.000 0.564 67 Q N 4.526 123.925 119.800 -0.668 0.000 2.381 67 Q HA 0.231 4.571 4.340 -0.000 0.000 0.263 67 Q C 0.533 176.192 176.000 -0.567 0.000 1.030 67 Q CA -0.066 55.481 55.803 -0.427 0.000 0.772 67 Q CB 1.272 29.878 28.738 -0.221 0.000 1.232 67 Q HN 0.788 nan 8.270 nan 0.000 0.476 68 S N 1.392 116.929 115.700 -0.272 0.000 2.469 68 S HA -0.203 4.267 4.470 -0.000 0.000 0.238 68 S C 1.734 176.282 174.600 -0.086 0.000 0.998 68 S CA 1.358 59.573 58.200 0.025 0.000 0.957 68 S CB 0.024 63.354 63.200 0.217 0.000 0.764 68 S HN 0.598 nan 8.310 nan 0.000 0.514 69 S N 1.227 116.856 115.700 -0.119 0.000 2.402 69 S HA 0.074 4.544 4.470 -0.000 0.000 0.229 69 S C 0.817 175.337 174.600 -0.134 0.000 1.021 69 S CA 0.199 58.328 58.200 -0.117 0.000 0.974 69 S CB -0.262 62.888 63.200 -0.082 0.000 0.800 69 S HN 0.462 nan 8.310 nan 0.000 0.484 70 R N 1.715 122.136 120.500 -0.132 0.000 2.720 70 R HA 0.431 4.771 4.340 -0.000 0.000 0.272 70 R C -0.135 176.135 176.300 -0.051 0.000 0.991 70 R CA -0.657 55.386 56.100 -0.094 0.000 1.010 70 R CB 0.379 30.622 30.300 -0.093 0.000 1.141 70 R HN 0.261 nan 8.270 nan 0.000 0.494 71 K N 0.734 121.105 120.400 -0.050 0.000 2.508 71 K HA 0.017 4.337 4.320 -0.000 0.000 0.273 71 K C -0.223 176.319 176.600 -0.096 0.000 0.964 71 K CA 0.911 57.164 56.287 -0.057 0.000 0.948 71 K CB 0.278 32.685 32.500 -0.156 0.000 0.917 71 K HN 0.407 nan 8.250 nan 0.000 0.512 72 T N 2.468 116.949 114.554 -0.122 0.000 2.840 72 T HA 0.202 4.552 4.350 -0.000 0.000 0.287 72 T C -1.002 173.482 174.700 -0.360 0.000 0.991 72 T CA -0.814 61.138 62.100 -0.247 0.000 0.964 72 T CB 0.546 69.275 68.868 -0.230 0.000 0.954 72 T HN 0.380 nan 8.240 nan 0.000 0.438 73 H N 2.672 121.710 119.070 -0.053 0.000 2.517 73 H HA 0.381 4.937 4.556 0.000 0.000 0.317 73 H C -0.666 174.569 175.328 -0.154 0.000 1.080 73 H CA -0.459 55.584 56.048 -0.008 0.000 1.301 73 H CB 0.699 30.528 29.762 0.111 0.000 1.425 73 H HN 0.497 nan 8.280 nan 0.000 0.471 74 F N 1.549 121.547 119.950 0.081 0.000 2.443 74 F HA 0.314 4.841 4.527 -0.000 0.000 0.335 74 F C 0.164 175.934 175.800 -0.051 0.000 1.104 74 F CA -0.872 57.139 58.000 0.018 0.000 1.013 74 F CB 1.679 40.676 39.000 -0.006 0.000 1.136 74 F HN 0.138 nan 8.300 nan 0.000 0.470 75 V N 5.534 125.537 119.914 0.148 0.000 2.380 75 V HA 0.372 4.492 4.120 -0.000 0.000 0.286 75 V C -0.299 175.751 176.094 -0.072 0.000 1.015 75 V CA -0.602 61.691 62.300 -0.012 0.000 0.834 75 V CB 1.327 33.100 31.823 -0.083 0.000 1.009 75 V HN 0.507 nan 8.190 nan 0.000 0.428 76 I N 5.541 126.082 120.570 -0.049 0.000 2.339 76 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 76 I C 0.803 176.963 176.117 0.072 0.000 0.994 76 I CA -0.598 60.666 61.300 -0.060 0.000 1.191 76 I CB 1.020 38.984 38.000 -0.060 0.000 1.343 76 I HN 0.743 nan 8.210 nan 0.000 0.458 77 H N 4.299 123.415 119.070 0.078 0.000 2.548 77 H HA 0.639 5.195 4.556 0.000 0.000 0.366 77 H C -0.024 175.535 175.328 0.384 0.000 1.433 77 H CA -0.665 55.483 56.048 0.167 0.000 1.443 77 H CB 1.156 30.822 29.762 -0.160 0.000 1.594 77 H HN 0.635 nan 8.280 nan 0.000 0.608 78 G N -0.418 108.754 108.800 0.619 0.000 3.212 78 G HA2 0.268 4.228 3.960 -0.000 0.000 0.188 78 G HA3 0.268 4.228 3.960 -0.000 0.000 0.188 78 G C -1.162 173.801 174.900 0.105 0.000 1.254 78 G CA -1.034 44.369 45.100 0.505 0.000 0.957 78 G HN 0.590 nan 8.290 nan 0.000 0.596 79 F N 1.873 121.832 119.950 0.015 0.000 2.460 79 F HA 0.051 4.578 4.527 -0.000 0.000 0.413 79 F C 1.635 177.276 175.800 -0.265 0.000 0.967 79 F CA 0.796 58.720 58.000 -0.126 0.000 1.122 79 F CB -0.040 38.992 39.000 0.052 0.000 0.927 79 F HN 0.550 nan 8.300 nan 0.000 0.527 80 R N 2.400 122.406 120.500 -0.824 0.000 3.525 80 R HA -0.252 4.088 4.340 -0.000 0.000 0.276 80 R C -0.806 175.172 176.300 -0.537 0.000 1.116 80 R CA 1.029 56.680 56.100 -0.748 0.000 0.745 80 R CB -1.761 28.024 30.300 -0.858 0.000 1.185 80 R HN 0.660 nan 8.270 nan 0.000 0.454 81 D N -0.173 119.822 120.400 -0.675 0.000 2.533 81 D HA 0.519 5.159 4.640 -0.000 0.000 0.247 81 D C -0.281 175.378 176.300 -1.068 0.000 1.056 81 D CA -0.704 52.919 54.000 -0.627 0.000 1.054 81 D CB 1.358 41.910 40.800 -0.413 0.000 1.400 81 D HN 0.260 nan 8.370 nan 0.000 0.533 82 R N -1.308 118.778 120.500 -0.689 0.000 2.855 82 R HA 0.735 5.075 4.340 -0.000 0.000 0.266 82 R C 0.450 176.713 176.300 -0.062 0.000 1.034 82 R CA -0.923 54.955 56.100 -0.369 0.000 0.944 82 R CB 0.969 31.125 30.300 -0.240 0.000 1.219 82 R HN 0.350 nan 8.270 nan 0.000 0.474 83 G N -0.216 108.583 108.800 -0.002 0.000 2.490 83 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.211 83 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.211 83 G C 0.133 174.903 174.900 -0.216 0.000 1.159 83 G CA -0.187 44.802 45.100 -0.185 0.000 0.819 83 G HN 0.609 nan 8.290 nan 0.000 0.539 84 E N 1.002 121.097 120.200 -0.174 0.000 1.858 84 E HA 0.176 4.526 4.350 -0.000 0.000 0.278 84 E C -0.192 176.356 176.600 -0.088 0.000 1.172 84 E CA 0.215 56.526 56.400 -0.149 0.000 1.127 84 E CB -0.140 29.489 29.700 -0.117 0.000 1.084 84 E HN 0.353 nan 8.360 nan 0.000 0.455 85 D N -0.686 119.662 120.400 -0.087 0.000 1.762 85 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 85 D C 0.358 176.606 176.300 -0.088 0.000 1.111 85 D CA 0.934 54.904 54.000 -0.049 0.000 1.150 85 D CB -0.795 39.997 40.800 -0.014 0.000 1.326 85 D HN 0.311 nan 8.370 nan 0.000 0.637 86 S N -0.414 115.194 115.700 -0.155 0.000 2.680 86 S HA 0.035 4.505 4.470 -0.000 0.000 0.249 86 S C 1.595 176.053 174.600 -0.236 0.000 1.358 86 S CA 0.399 58.490 58.200 -0.182 0.000 0.963 86 S CB -0.033 62.992 63.200 -0.291 0.000 0.984 86 S HN 0.418 nan 8.310 nan 0.000 0.584 87 W N 0.200 121.358 121.300 -0.237 0.000 2.331 87 W HA -0.070 4.590 4.660 -0.000 0.000 0.291 87 W C -1.655 174.696 176.519 -0.279 0.000 1.214 87 W CA 1.395 58.563 57.345 -0.295 0.000 1.228 87 W CB -2.791 26.305 29.460 -0.607 0.000 1.135 87 W HN 0.501 nan 8.180 nan 0.000 0.537 88 P HA -0.233 nan 4.420 nan 0.000 0.215 88 P C 2.449 179.513 177.300 -0.393 0.000 1.157 88 P CA 3.669 66.263 63.100 -0.844 0.000 0.868 88 P CB -0.284 30.824 31.700 -0.986 0.000 0.788 89 S N -0.430 115.056 115.700 -0.357 0.000 2.356 89 S HA -0.248 4.222 4.470 -0.000 0.000 0.223 89 S C 2.041 176.439 174.600 -0.336 0.000 1.032 89 S CA 1.847 59.839 58.200 -0.347 0.000 1.005 89 S CB -1.719 61.361 63.200 -0.200 0.000 0.867 89 S HN 0.065 nan 8.310 nan 0.000 0.449 90 D N 1.133 121.415 120.400 -0.196 0.000 2.172 90 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 90 D C 1.951 178.199 176.300 -0.087 0.000 0.999 90 D CA 1.853 55.791 54.000 -0.103 0.000 0.856 90 D CB -0.387 40.412 40.800 -0.003 0.000 0.934 90 D HN 0.588 nan 8.370 nan 0.000 0.453 91 M N -0.885 118.675 119.600 -0.067 0.000 2.236 91 M HA -0.087 4.393 4.480 -0.000 0.000 0.266 91 M C 2.051 178.305 176.300 -0.077 0.000 1.070 91 M CA 0.973 56.270 55.300 -0.006 0.000 1.137 91 M CB -0.157 32.498 32.600 0.091 0.000 1.378 91 M HN 0.183 nan 8.290 nan 0.000 0.426 92 c N 1.101 119.605 118.600 -0.160 0.000 2.413 92 c HA -0.175 4.395 4.570 -0.000 0.000 0.278 92 c C 2.471 176.463 174.090 -0.164 0.000 1.224 92 c CA 1.378 57.605 56.329 -0.168 0.000 1.732 92 c CB -0.913 41.429 42.510 -0.279 0.000 2.050 92 c HN 0.555 nan 8.230 nan 0.000 0.463 93 K N 0.933 121.175 120.400 -0.263 0.000 2.071 93 K HA -0.235 4.085 4.320 -0.000 0.000 0.217 93 K C 1.964 178.523 176.600 -0.069 0.000 1.054 93 K CA 1.910 58.109 56.287 -0.147 0.000 0.937 93 K CB -0.235 32.175 32.500 -0.149 0.000 0.719 93 K HN 0.507 nan 8.250 nan 0.000 0.454 94 K N 0.116 120.476 120.400 -0.066 0.000 2.063 94 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 94 K C 2.170 178.726 176.600 -0.074 0.000 1.048 94 K CA 1.600 57.859 56.287 -0.048 0.000 0.928 94 K CB -0.283 32.194 32.500 -0.038 0.000 0.713 94 K HN 0.164 nan 8.250 nan 0.000 0.442 95 I N 1.302 121.807 120.570 -0.109 0.000 2.208 95 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 95 I C 2.044 178.158 176.117 -0.005 0.000 1.097 95 I CA 1.283 62.504 61.300 -0.132 0.000 1.363 95 I CB -0.246 37.682 38.000 -0.120 0.000 1.051 95 I HN 0.133 nan 8.210 nan 0.000 0.413 96 L N -0.035 121.201 121.223 0.021 0.000 2.465 96 L HA -0.146 4.194 4.340 -0.000 0.000 0.224 96 L C 2.178 179.076 176.870 0.046 0.000 1.145 96 L CA 0.706 55.579 54.840 0.054 0.000 0.834 96 L CB -0.495 41.600 42.059 0.060 0.000 0.944 96 L HN 0.335 nan 8.230 nan 0.000 0.451 97 Q N -0.373 119.445 119.800 0.030 0.000 2.435 97 Q HA -0.074 4.266 4.340 -0.000 0.000 0.207 97 Q C 1.924 177.956 176.000 0.053 0.000 0.956 97 Q CA 1.167 56.993 55.803 0.038 0.000 0.917 97 Q CB 0.260 29.017 28.738 0.030 0.000 0.997 97 Q HN 0.608 nan 8.270 nan 0.000 0.497 98 V N -2.782 117.171 119.914 0.066 0.000 3.562 98 V HA 0.190 4.310 4.120 -0.000 0.000 0.270 98 V C 0.086 176.259 176.094 0.132 0.000 1.418 98 V CA -0.017 62.345 62.300 0.104 0.000 1.033 98 V CB 0.338 32.247 31.823 0.143 0.000 0.820 98 V HN 0.255 nan 8.190 nan 0.000 0.441 99 E N 0.796 121.074 120.200 0.130 0.000 2.408 99 E HA 0.532 4.882 4.350 -0.000 0.000 0.275 99 E C -1.056 175.613 176.600 0.114 0.000 0.935 99 E CA -0.343 56.143 56.400 0.143 0.000 0.775 99 E CB 1.732 31.559 29.700 0.211 0.000 1.277 99 E HN 0.256 nan 8.360 nan 0.000 0.455 100 T N -0.016 114.592 114.554 0.089 0.000 2.733 100 T HA 0.640 4.990 4.350 -0.000 0.000 0.294 100 T C -0.306 174.425 174.700 0.053 0.000 0.956 100 T CA -0.274 61.863 62.100 0.061 0.000 0.987 100 T CB 0.934 69.824 68.868 0.036 0.000 0.920 100 T HN 0.538 nan 8.240 nan 0.000 0.470 101 T N 2.026 116.612 114.554 0.053 0.000 2.700 101 T HA 0.354 4.704 4.350 -0.000 0.000 0.307 101 T C -1.373 173.344 174.700 0.028 0.000 1.580 101 T CA -1.161 60.964 62.100 0.041 0.000 0.992 101 T CB 1.183 70.132 68.868 0.134 0.000 1.577 101 T HN 0.602 nan 8.240 nan 0.000 0.496 102 N N 0.672 119.358 118.700 -0.024 0.000 2.422 102 N HA 0.496 5.236 4.740 -0.000 0.000 0.266 102 N C -1.205 174.321 175.510 0.025 0.000 1.007 102 N CA -0.247 52.794 53.050 -0.016 0.000 0.941 102 N CB 1.533 39.956 38.487 -0.106 0.000 1.115 102 N HN 0.644 nan 8.380 nan 0.000 0.492 103 c N 4.648 123.307 118.600 0.098 0.000 2.346 103 c HA 0.601 5.171 4.570 -0.000 0.000 0.326 103 c C -0.370 173.792 174.090 0.120 0.000 1.224 103 c CA -0.704 55.693 56.329 0.114 0.000 1.408 103 c CB -1.009 41.597 42.510 0.161 0.000 2.089 103 c HN 0.654 nan 8.230 nan 0.000 0.456 104 I N 4.734 125.307 120.570 0.004 0.000 2.412 104 I HA 0.397 4.567 4.170 -0.000 0.000 0.296 104 I C 0.292 176.520 176.117 0.185 0.000 0.987 104 I CA 0.115 61.478 61.300 0.106 0.000 1.180 104 I CB 1.879 39.909 38.000 0.050 0.000 1.340 104 I HN 0.594 nan 8.210 nan 0.000 0.455 105 S N 5.454 121.257 115.700 0.172 0.000 2.429 105 S HA 0.460 4.930 4.470 -0.000 0.000 0.302 105 S C -0.504 174.117 174.600 0.035 0.000 1.115 105 S CA -0.579 57.647 58.200 0.044 0.000 1.095 105 S CB 0.867 64.055 63.200 -0.021 0.000 0.987 105 S HN 0.352 nan 8.310 nan 0.000 0.474 106 V N 6.312 126.222 119.914 -0.007 0.000 2.322 106 V HA 0.254 4.374 4.120 -0.000 0.000 0.258 106 V C 0.399 176.360 176.094 -0.221 0.000 1.074 106 V CA -0.646 61.603 62.300 -0.085 0.000 0.909 106 V CB 0.628 32.411 31.823 -0.068 0.000 1.090 106 V HN 0.868 nan 8.190 nan 0.000 0.486 107 D N 6.430 126.702 120.400 -0.214 0.000 2.313 107 D HA 0.110 4.750 4.640 -0.000 0.000 0.239 107 D C -0.026 176.257 176.300 -0.028 0.000 1.142 107 D CA -0.468 53.434 54.000 -0.163 0.000 0.847 107 D CB 0.984 41.701 40.800 -0.139 0.000 1.082 107 D HN 0.701 nan 8.370 nan 0.000 0.480 108 W N 4.334 125.487 121.300 -0.245 0.000 1.894 108 W HA 0.147 4.807 4.660 0.000 0.000 0.342 108 W C 0.637 177.217 176.519 0.101 0.000 0.861 108 W CA -0.547 56.741 57.345 -0.095 0.000 2.584 108 W CB -1.661 27.707 29.460 -0.154 0.000 1.373 108 W HN 0.252 nan 8.180 nan 0.000 0.599 109 S N 1.759 117.444 115.700 -0.024 0.000 2.369 109 S HA -0.379 4.091 4.470 -0.000 0.000 0.225 109 S C 2.138 176.604 174.600 -0.224 0.000 1.043 109 S CA 2.651 60.705 58.200 -0.244 0.000 1.074 109 S CB -1.223 61.875 63.200 -0.171 0.000 0.962 109 S HN 0.386 nan 8.310 nan 0.000 0.433 110 S N 2.307 117.968 115.700 -0.065 0.000 2.402 110 S HA -0.037 4.433 4.470 -0.000 0.000 0.233 110 S C 2.006 176.678 174.600 0.120 0.000 1.030 110 S CA 1.312 59.526 58.200 0.024 0.000 1.003 110 S CB -1.452 61.785 63.200 0.060 0.000 0.813 110 S HN 0.750 nan 8.310 nan 0.000 0.477 111 G N 0.308 109.189 108.800 0.135 0.000 2.551 111 G HA2 0.374 4.334 3.960 -0.000 0.000 0.216 111 G HA3 0.374 4.334 3.960 -0.000 0.000 0.216 111 G C 1.353 176.213 174.900 -0.067 0.000 1.137 111 G CA 0.372 45.587 45.100 0.192 0.000 0.798 111 G HN 0.812 nan 8.290 nan 0.000 0.536 112 A N -0.237 122.343 122.820 -0.401 0.000 2.275 112 A HA 0.366 4.686 4.320 -0.000 0.000 0.212 112 A C 1.830 179.089 177.584 -0.542 0.000 1.201 112 A CA 0.645 52.235 52.037 -0.745 0.000 0.843 112 A CB -0.080 17.959 19.000 -1.601 0.000 0.873 112 A HN 0.297 nan 8.150 nan 0.000 0.492 113 K N -0.183 120.003 120.400 -0.356 0.000 2.426 113 K HA 0.350 4.670 4.320 -0.000 0.000 0.193 113 K C 0.994 177.509 176.600 -0.142 0.000 1.028 113 K CA 0.418 56.547 56.287 -0.263 0.000 1.047 113 K CB -0.078 32.349 32.500 -0.122 0.000 0.821 113 K HN 0.488 nan 8.250 nan 0.000 0.513 114 A N 1.162 123.876 122.820 -0.177 0.000 2.281 114 A HA 0.021 4.341 4.320 -0.000 0.000 0.271 114 A C -0.033 177.589 177.584 0.063 0.000 1.196 114 A CA -0.226 51.727 52.037 -0.139 0.000 0.807 114 A CB 0.071 18.662 19.000 -0.682 0.000 1.138 114 A HN 0.260 nan 8.150 nan 0.000 0.506 115 E N -0.722 119.540 120.200 0.104 0.000 2.344 115 E HA 0.005 4.355 4.350 -0.000 0.000 0.270 115 E C 0.536 177.293 176.600 0.260 0.000 1.021 115 E CA -0.206 56.330 56.400 0.226 0.000 0.887 115 E CB 0.362 30.155 29.700 0.156 0.000 0.997 115 E HN 0.611 nan 8.360 nan 0.000 0.429 116 Y N 4.282 124.720 120.300 0.230 0.000 2.038 116 Y HA -0.399 4.151 4.550 -0.000 0.000 0.266 116 Y C 2.129 177.992 175.900 -0.062 0.000 1.220 116 Y CA 3.034 61.056 58.100 -0.131 0.000 1.107 116 Y CB -0.662 37.535 38.460 -0.439 0.000 0.932 116 Y HN 0.599 nan 8.280 nan 0.000 0.500 117 T N -0.145 114.404 114.554 -0.007 0.000 2.665 117 T HA -0.332 4.018 4.350 -0.000 0.000 0.268 117 T C 1.668 176.289 174.700 -0.133 0.000 1.035 117 T CA 1.790 63.844 62.100 -0.076 0.000 1.151 117 T CB -0.409 68.474 68.868 0.026 0.000 0.862 117 T HN 0.376 nan 8.240 nan 0.000 0.438 118 Q N 1.287 121.022 119.800 -0.108 0.000 1.975 118 Q HA -0.011 4.329 4.340 -0.000 0.000 0.205 118 Q C 2.447 178.286 176.000 -0.269 0.000 0.990 118 Q CA 2.222 57.902 55.803 -0.205 0.000 0.845 118 Q CB -1.141 27.419 28.738 -0.297 0.000 0.913 118 Q HN 0.447 nan 8.270 nan 0.000 0.420 119 A N -0.247 122.432 122.820 -0.234 0.000 1.944 119 A HA -0.296 4.024 4.320 -0.000 0.000 0.222 119 A C 2.313 179.873 177.584 -0.039 0.000 1.237 119 A CA 2.408 54.408 52.037 -0.062 0.000 0.668 119 A CB -1.430 17.657 19.000 0.146 0.000 0.830 119 A HN 0.344 nan 8.150 nan 0.000 0.471 120 V N -0.302 119.473 119.914 -0.231 0.000 2.688 120 V HA -0.262 3.858 4.120 -0.000 0.000 0.256 120 V C 2.614 178.675 176.094 -0.056 0.000 1.084 120 V CA 2.136 64.330 62.300 -0.178 0.000 1.103 120 V CB -0.624 30.953 31.823 -0.408 0.000 0.688 120 V HN 0.620 nan 8.190 nan 0.000 0.480 121 Q N -0.677 119.068 119.800 -0.093 0.000 2.226 121 Q HA -0.007 4.333 4.340 -0.000 0.000 0.199 121 Q C 2.160 178.092 176.000 -0.115 0.000 0.945 121 Q CA 0.726 56.488 55.803 -0.068 0.000 0.861 121 Q CB -0.474 28.217 28.738 -0.078 0.000 0.953 121 Q HN 0.610 nan 8.270 nan 0.000 0.490 122 N N 1.840 120.446 118.700 -0.156 0.000 2.132 122 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 122 N C 1.843 177.204 175.510 -0.249 0.000 1.015 122 N CA 0.844 53.797 53.050 -0.162 0.000 0.864 122 N CB -0.498 37.951 38.487 -0.064 0.000 1.006 122 N HN 0.221 nan 8.380 nan 0.000 0.430 123 I N 1.065 121.486 120.570 -0.248 0.000 2.227 123 I HA -0.376 3.794 4.170 -0.000 0.000 0.250 123 I C 2.262 178.237 176.117 -0.237 0.000 1.087 123 I CA 1.316 62.397 61.300 -0.365 0.000 1.352 123 I CB -0.079 37.861 38.000 -0.099 0.000 1.043 123 I HN 0.232 nan 8.210 nan 0.000 0.425 124 R N 0.241 120.677 120.500 -0.106 0.000 2.091 124 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 124 R C 2.212 178.511 176.300 -0.001 0.000 1.136 124 R CA 1.483 57.569 56.100 -0.024 0.000 0.959 124 R CB -0.409 29.897 30.300 0.010 0.000 0.856 124 R HN 0.396 nan 8.270 nan 0.000 0.437 125 I N 0.345 120.823 120.570 -0.152 0.000 2.058 125 I HA -0.299 3.871 4.170 -0.000 0.000 0.235 125 I C 2.374 178.390 176.117 -0.169 0.000 1.053 125 I CA 1.395 62.588 61.300 -0.179 0.000 1.313 125 I CB -0.450 37.351 38.000 -0.331 0.000 1.039 125 I HN -0.062 nan 8.210 nan 0.000 0.396 126 V N 1.317 121.041 119.914 -0.317 0.000 2.439 126 V HA -0.314 3.806 4.120 -0.000 0.000 0.253 126 V C 2.464 178.404 176.094 -0.256 0.000 1.074 126 V CA 2.137 64.205 62.300 -0.385 0.000 1.076 126 V CB -1.781 29.565 31.823 -0.796 0.000 0.664 126 V HN 0.679 nan 8.190 nan 0.000 0.461 127 G N -0.323 108.351 108.800 -0.210 0.000 2.480 127 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 127 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 127 G C 1.787 176.647 174.900 -0.066 0.000 1.200 127 G CA 1.238 46.261 45.100 -0.129 0.000 0.782 127 G HN 0.639 nan 8.290 nan 0.000 0.554 128 A N 0.638 123.446 122.820 -0.019 0.000 1.865 128 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 128 A C 2.219 179.848 177.584 0.075 0.000 1.191 128 A CA 2.120 54.173 52.037 0.026 0.000 0.623 128 A CB -0.518 18.523 19.000 0.068 0.000 0.826 128 A HN 0.329 nan 8.150 nan 0.000 0.444 129 E N -0.452 119.792 120.200 0.074 0.000 2.086 129 E HA -0.219 4.131 4.350 -0.000 0.000 0.205 129 E C 2.139 178.947 176.600 0.346 0.000 1.027 129 E CA 2.026 58.561 56.400 0.225 0.000 0.830 129 E CB -0.993 28.799 29.700 0.153 0.000 0.751 129 E HN 0.616 nan 8.360 nan 0.000 0.456 130 T N 1.072 115.748 114.554 0.203 0.000 2.639 130 T HA -0.062 4.288 4.350 -0.000 0.000 0.261 130 T C 1.946 176.534 174.700 -0.188 0.000 1.053 130 T CA 1.726 63.797 62.100 -0.049 0.000 1.158 130 T CB -0.471 68.271 68.868 -0.210 0.000 0.863 130 T HN 0.339 nan 8.240 nan 0.000 0.413 131 A N 1.074 123.827 122.820 -0.111 0.000 1.894 131 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 131 A C 2.074 179.655 177.584 -0.005 0.000 1.237 131 A CA 2.581 54.584 52.037 -0.058 0.000 0.660 131 A CB -1.487 17.506 19.000 -0.012 0.000 0.835 131 A HN 0.619 nan 8.150 nan 0.000 0.461 132 Y N 0.001 120.251 120.300 -0.084 0.000 2.114 132 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 132 Y C 2.120 177.949 175.900 -0.117 0.000 1.165 132 Y CA 1.951 60.008 58.100 -0.072 0.000 1.148 132 Y CB -0.589 37.853 38.460 -0.030 0.000 0.972 132 Y HN 0.287 nan 8.280 nan 0.000 0.504 133 L N 0.274 121.343 121.223 -0.257 0.000 2.079 133 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 133 L C 2.170 178.822 176.870 -0.364 0.000 1.081 133 L CA 1.767 56.333 54.840 -0.457 0.000 0.752 133 L CB -0.982 40.647 42.059 -0.716 0.000 0.896 133 L HN 0.355 nan 8.230 nan 0.000 0.433 134 I N -0.798 119.625 120.570 -0.244 0.000 2.252 134 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 134 I C 2.408 178.451 176.117 -0.122 0.000 1.102 134 I CA 1.102 62.323 61.300 -0.132 0.000 1.385 134 I CB -0.291 37.680 38.000 -0.050 0.000 1.064 134 I HN 0.331 nan 8.210 nan 0.000 0.414 135 Q N 0.319 120.040 119.800 -0.132 0.000 2.368 135 Q HA -0.191 4.149 4.340 -0.000 0.000 0.210 135 Q C 1.107 177.011 176.000 -0.161 0.000 0.982 135 Q CA 0.982 56.725 55.803 -0.100 0.000 0.884 135 Q CB -0.039 28.669 28.738 -0.051 0.000 0.933 135 Q HN 0.576 nan 8.270 nan 0.000 0.460 136 Q N -0.520 119.113 119.800 -0.279 0.000 2.165 136 Q HA 0.201 4.541 4.340 -0.000 0.000 0.245 136 Q C 0.706 176.558 176.000 -0.245 0.000 0.841 136 Q CA -0.072 55.563 55.803 -0.279 0.000 1.078 136 Q CB 0.787 29.262 28.738 -0.439 0.000 1.169 136 Q HN 0.354 nan 8.270 nan 0.000 0.475 137 L N -0.680 120.429 121.223 -0.191 0.000 2.537 137 L HA 0.026 4.366 4.340 -0.000 0.000 0.224 137 L C 1.696 178.592 176.870 0.043 0.000 1.065 137 L CA 0.128 54.880 54.840 -0.146 0.000 0.860 137 L CB 0.126 42.014 42.059 -0.286 0.000 1.086 137 L HN 0.245 nan 8.230 nan 0.000 0.482 138 L N 0.238 121.482 121.223 0.035 0.000 2.007 138 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 138 L C 2.644 179.532 176.870 0.030 0.000 1.073 138 L CA 2.729 57.612 54.840 0.071 0.000 0.744 138 L CB -1.003 41.089 42.059 0.055 0.000 0.898 138 L HN 0.377 nan 8.230 nan 0.000 0.435 139 T N -3.106 111.441 114.554 -0.011 0.000 2.708 139 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 139 T C 1.708 176.400 174.700 -0.013 0.000 1.037 139 T CA 1.337 63.428 62.100 -0.014 0.000 1.146 139 T CB -0.488 68.362 68.868 -0.030 0.000 0.865 139 T HN 0.401 nan 8.240 nan 0.000 0.435 140 E N 1.677 121.857 120.200 -0.032 0.000 2.033 140 E HA 0.094 4.444 4.350 -0.000 0.000 0.189 140 E C 1.911 178.520 176.600 0.014 0.000 0.979 140 E CA 0.903 57.289 56.400 -0.024 0.000 0.802 140 E CB -0.149 29.515 29.700 -0.061 0.000 0.763 140 E HN 0.579 nan 8.360 nan 0.000 0.449 141 L N 0.563 121.815 121.223 0.048 0.000 3.017 141 L HA 0.283 4.623 4.340 -0.000 0.000 0.255 141 L C 0.174 177.116 176.870 0.119 0.000 1.247 141 L CA -0.235 54.666 54.840 0.102 0.000 1.038 141 L CB 0.042 42.209 42.059 0.181 0.000 1.380 141 L HN -0.120 nan 8.230 nan 0.000 0.548 142 S N -0.423 115.328 115.700 0.085 0.000 3.419 142 S HA -0.288 4.182 4.470 -0.000 0.000 0.350 142 S C 0.348 175.004 174.600 0.093 0.000 1.128 142 S CA 0.717 58.958 58.200 0.069 0.000 0.999 142 S CB -1.960 61.260 63.200 0.033 0.000 0.923 142 S HN 0.625 nan 8.310 nan 0.000 0.522 143 Y N 2.963 123.290 120.300 0.045 0.000 2.697 143 Y HA 0.193 4.743 4.550 -0.000 0.000 0.349 143 Y C 0.625 176.551 175.900 0.045 0.000 1.120 143 Y CA -0.519 57.622 58.100 0.068 0.000 1.468 143 Y CB 0.120 38.664 38.460 0.141 0.000 1.182 143 Y HN 0.266 nan 8.280 nan 0.000 0.525 144 N N 8.323 126.966 118.700 -0.094 0.000 2.414 144 N HA -0.017 4.723 4.740 -0.000 0.000 0.268 144 N C -1.936 173.659 175.510 0.141 0.000 1.286 144 N CA -1.453 51.586 53.050 -0.018 0.000 0.896 144 N CB 1.071 39.486 38.487 -0.120 0.000 1.093 144 N HN 0.384 nan 8.380 nan 0.000 0.480 145 P HA -0.214 nan 4.420 nan 0.000 0.217 145 P C 0.588 177.986 177.300 0.163 0.000 1.148 145 P CA 1.351 64.567 63.100 0.194 0.000 0.834 145 P CB 0.055 31.828 31.700 0.123 0.000 0.783 146 E N -1.341 118.917 120.200 0.096 0.000 2.516 146 E HA -0.110 4.240 4.350 -0.000 0.000 0.199 146 E C 1.012 177.651 176.600 0.066 0.000 1.069 146 E CA 0.449 56.895 56.400 0.076 0.000 0.876 146 E CB -0.724 29.000 29.700 0.039 0.000 0.843 146 E HN 0.178 nan 8.360 nan 0.000 0.530 147 N N 0.757 119.502 118.700 0.075 0.000 2.322 147 N HA 0.062 4.802 4.740 -0.000 0.000 0.194 147 N C -0.746 174.884 175.510 0.200 0.000 1.126 147 N CA 0.162 53.255 53.050 0.071 0.000 0.845 147 N CB 0.998 39.416 38.487 -0.114 0.000 0.976 147 N HN 0.022 nan 8.380 nan 0.000 0.475 148 V N 0.636 120.694 119.914 0.241 0.000 2.435 148 V HA 0.182 4.302 4.120 -0.000 0.000 0.290 148 V C -0.173 176.085 176.094 0.274 0.000 1.030 148 V CA -0.815 61.636 62.300 0.251 0.000 0.881 148 V CB 1.959 33.963 31.823 0.301 0.000 0.983 148 V HN 0.206 nan 8.190 nan 0.000 0.445 149 H N 5.344 124.496 119.070 0.136 0.000 2.587 149 H HA 0.582 5.138 4.556 -0.000 0.000 0.325 149 H C -1.123 174.365 175.328 0.265 0.000 1.012 149 H CA -0.841 55.324 56.048 0.196 0.000 1.213 149 H CB 1.258 31.187 29.762 0.278 0.000 1.431 149 H HN 0.550 nan 8.280 nan 0.000 0.492 150 I N 7.099 127.765 120.570 0.160 0.000 2.359 150 I HA 0.228 4.398 4.170 -0.000 0.000 0.294 150 I C -0.263 175.725 176.117 -0.216 0.000 0.987 150 I CA -0.632 60.683 61.300 0.025 0.000 1.225 150 I CB 1.687 39.712 38.000 0.042 0.000 1.366 150 I HN 0.477 nan 8.210 nan 0.000 0.466 151 I N 5.486 125.905 120.570 -0.252 0.000 2.382 151 I HA 0.507 4.677 4.170 -0.000 0.000 0.286 151 I C 0.268 176.297 176.117 -0.146 0.000 1.002 151 I CA -0.356 60.758 61.300 -0.310 0.000 1.135 151 I CB 1.700 39.440 38.000 -0.432 0.000 1.288 151 I HN 0.622 nan 8.210 nan 0.000 0.448 152 G N 4.326 113.050 108.800 -0.126 0.000 2.513 152 G HA2 0.347 4.307 3.960 -0.000 0.000 0.317 152 G HA3 0.347 4.307 3.960 -0.000 0.000 0.317 152 G C -1.487 173.408 174.900 -0.009 0.000 1.277 152 G CA -0.348 44.730 45.100 -0.036 0.000 0.955 152 G HN 0.648 nan 8.290 nan 0.000 0.484 153 H N 2.145 121.254 119.070 0.065 0.000 2.467 153 H HA 0.489 5.045 4.556 -0.000 0.000 0.326 153 H C 0.908 176.229 175.328 -0.011 0.000 1.094 153 H CA 0.626 56.664 56.048 -0.015 0.000 1.253 153 H CB 1.677 31.450 29.762 0.018 0.000 1.439 153 H HN 0.803 nan 8.280 nan 0.000 0.479 154 S N 2.981 118.146 115.700 -0.892 0.000 4.139 154 S HA -0.337 4.133 4.470 -0.000 0.000 0.603 154 S C 1.448 175.927 174.600 -0.201 0.000 1.897 154 S CA 1.421 59.295 58.200 -0.544 0.000 4.241 154 S CB -1.067 61.885 63.200 -0.413 0.000 0.221 154 S HN 0.555 nan 8.310 nan 0.000 0.488 155 L N 2.875 124.141 121.223 0.072 0.000 2.046 155 L HA 0.148 4.488 4.340 -0.000 0.000 0.208 155 L C 2.823 179.757 176.870 0.107 0.000 1.077 155 L CA 2.785 57.732 54.840 0.179 0.000 0.747 155 L CB -1.694 40.619 42.059 0.424 0.000 0.896 155 L HN 0.807 nan 8.230 nan 0.000 0.432 156 G N -0.970 107.955 108.800 0.208 0.000 2.547 156 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.221 156 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.221 156 G C 1.677 176.537 174.900 -0.067 0.000 1.140 156 G CA 1.283 46.455 45.100 0.120 0.000 0.760 156 G HN 0.584 nan 8.290 nan 0.000 0.583 157 A N 0.143 122.849 122.820 -0.190 0.000 1.883 157 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 157 A C 2.218 179.618 177.584 -0.307 0.000 1.186 157 A CA 1.995 53.849 52.037 -0.304 0.000 0.624 157 A CB -0.761 17.952 19.000 -0.479 0.000 0.822 157 A HN 0.479 nan 8.150 nan 0.000 0.444 158 H N -0.361 118.544 119.070 -0.275 0.000 2.389 158 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 158 H C 2.381 177.616 175.328 -0.156 0.000 1.081 158 H CA 1.740 57.608 56.048 -0.299 0.000 1.345 158 H CB -0.897 28.465 29.762 -0.667 0.000 1.393 158 H HN 0.470 nan 8.280 nan 0.000 0.520 159 T N 1.110 115.639 114.554 -0.041 0.000 2.635 159 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 159 T C 2.328 176.962 174.700 -0.110 0.000 1.040 159 T CA 1.796 63.825 62.100 -0.120 0.000 1.156 159 T CB -0.521 68.208 68.868 -0.233 0.000 0.863 159 T HN 0.482 nan 8.240 nan 0.000 0.430 160 A N 1.319 124.072 122.820 -0.111 0.000 1.908 160 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 160 A C 2.643 180.193 177.584 -0.056 0.000 1.181 160 A CA 1.931 53.907 52.037 -0.100 0.000 0.627 160 A CB -1.382 17.559 19.000 -0.098 0.000 0.818 160 A HN 0.544 nan 8.150 nan 0.000 0.445 161 G N -0.678 108.100 108.800 -0.036 0.000 2.498 161 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.219 161 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.219 161 G C 1.355 176.276 174.900 0.034 0.000 1.119 161 G CA 1.376 46.479 45.100 0.005 0.000 0.766 161 G HN 0.648 nan 8.290 nan 0.000 0.552 162 E N 1.031 121.248 120.200 0.028 0.000 2.022 162 E HA 0.192 4.542 4.350 -0.000 0.000 0.190 162 E C 2.722 179.335 176.600 0.022 0.000 0.973 162 E CA 1.308 57.743 56.400 0.057 0.000 0.816 162 E CB -0.784 28.953 29.700 0.060 0.000 0.781 162 E HN 0.138 nan 8.360 nan 0.000 0.456 163 A N 0.704 123.506 122.820 -0.030 0.000 1.944 163 A HA -0.275 4.045 4.320 -0.000 0.000 0.222 163 A C 2.511 180.085 177.584 -0.016 0.000 1.237 163 A CA 2.711 54.718 52.037 -0.050 0.000 0.668 163 A CB -1.925 17.003 19.000 -0.119 0.000 0.830 163 A HN 0.489 nan 8.150 nan 0.000 0.471 164 G N -1.227 107.571 108.800 -0.002 0.000 2.442 164 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 164 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 164 G C 1.717 176.642 174.900 0.042 0.000 1.141 164 G CA 1.171 46.287 45.100 0.027 0.000 0.763 164 G HN 0.628 nan 8.290 nan 0.000 0.554 165 R N 0.388 120.916 120.500 0.046 0.000 2.115 165 R HA 0.056 4.396 4.340 -0.000 0.000 0.226 165 R C 2.660 178.990 176.300 0.050 0.000 1.100 165 R CA 0.617 56.751 56.100 0.057 0.000 0.980 165 R CB -0.205 30.142 30.300 0.077 0.000 0.875 165 R HN 0.278 nan 8.270 nan 0.000 0.445 166 R N 0.317 120.840 120.500 0.038 0.000 2.152 166 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 166 R C 1.058 177.373 176.300 0.025 0.000 1.117 166 R CA 0.876 56.990 56.100 0.023 0.000 0.981 166 R CB -0.080 30.223 30.300 0.006 0.000 0.870 166 R HN 0.253 nan 8.270 nan 0.000 0.451 167 L N 0.967 122.208 121.223 0.029 0.000 3.036 167 L HA 0.235 4.575 4.340 -0.000 0.000 0.237 167 L C -0.406 176.490 176.870 0.043 0.000 1.319 167 L CA -0.256 54.605 54.840 0.035 0.000 1.112 167 L CB -0.179 41.902 42.059 0.037 0.000 1.480 167 L HN 0.043 nan 8.230 nan 0.000 0.506 168 E N 1.235 121.460 120.200 0.042 0.000 2.405 168 E HA -0.259 4.091 4.350 -0.000 0.000 0.240 168 E C 1.332 177.965 176.600 0.054 0.000 1.269 168 E CA 0.990 57.417 56.400 0.045 0.000 0.716 168 E CB -1.203 28.521 29.700 0.039 0.000 1.228 168 E HN 0.857 nan 8.360 nan 0.000 0.393 169 G N -0.826 108.011 108.800 0.062 0.000 2.176 169 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.252 169 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.252 169 G C 0.866 175.814 174.900 0.080 0.000 1.024 169 G CA 0.374 45.520 45.100 0.078 0.000 0.755 169 G HN 0.188 nan 8.290 nan 0.000 0.507 170 R N -0.529 120.013 120.500 0.071 0.000 2.240 170 R HA 0.164 4.504 4.340 -0.000 0.000 0.203 170 R C 1.608 177.960 176.300 0.087 0.000 1.011 170 R CA 0.795 56.937 56.100 0.070 0.000 1.007 170 R CB -0.350 29.986 30.300 0.060 0.000 0.911 170 R HN 0.786 nan 8.270 nan 0.000 0.468 171 V N 0.656 120.630 119.914 0.099 0.000 2.555 171 V HA 0.298 4.418 4.120 -0.000 0.000 0.286 171 V C 1.375 177.554 176.094 0.141 0.000 1.044 171 V CA 0.190 62.565 62.300 0.125 0.000 1.026 171 V CB 1.428 33.323 31.823 0.120 0.000 0.981 171 V HN 0.378 nan 8.190 nan 0.000 0.480 172 G N 6.247 115.138 108.800 0.151 0.000 2.422 172 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.218 172 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.218 172 G C 0.767 175.788 174.900 0.203 0.000 1.140 172 G CA 0.502 45.690 45.100 0.146 0.000 0.775 172 G HN 0.801 nan 8.290 nan 0.000 0.545 173 R N -1.332 119.307 120.500 0.233 0.000 2.563 173 R HA 0.428 4.768 4.340 -0.000 0.000 0.262 173 R C -2.368 174.125 176.300 0.323 0.000 1.128 173 R CA -0.536 55.728 56.100 0.273 0.000 0.969 173 R CB 2.011 32.454 30.300 0.238 0.000 1.251 173 R HN 0.041 nan 8.270 nan 0.000 0.442 174 V N 3.194 123.215 119.914 0.177 0.000 2.604 174 V HA 0.651 4.771 4.120 -0.000 0.000 0.305 174 V C -1.125 174.974 176.094 0.009 0.000 1.043 174 V CA -0.082 62.276 62.300 0.098 0.000 0.888 174 V CB 2.242 34.081 31.823 0.026 0.000 0.995 174 V HN 0.844 nan 8.190 nan 0.000 0.429 175 T N 5.555 120.101 114.554 -0.014 0.000 2.792 175 T HA 0.601 4.951 4.350 -0.000 0.000 0.280 175 T C 0.110 174.704 174.700 -0.178 0.000 0.990 175 T CA 0.017 62.069 62.100 -0.080 0.000 0.960 175 T CB 1.247 70.121 68.868 0.011 0.000 0.939 175 T HN 1.094 nan 8.240 nan 0.000 0.439 176 G N 3.460 112.137 108.800 -0.206 0.000 2.404 176 G HA2 0.520 4.480 3.960 -0.000 0.000 0.316 176 G HA3 0.520 4.480 3.960 -0.000 0.000 0.316 176 G C -0.203 174.527 174.900 -0.283 0.000 1.074 176 G CA -0.570 44.372 45.100 -0.264 0.000 0.989 176 G HN 0.710 nan 8.290 nan 0.000 0.430 177 L N 2.909 123.980 121.223 -0.254 0.000 2.295 177 L HA 0.152 4.492 4.340 -0.000 0.000 0.288 177 L C 0.357 177.071 176.870 -0.260 0.000 1.079 177 L CA -0.562 54.150 54.840 -0.212 0.000 0.830 177 L CB 0.566 42.550 42.059 -0.125 0.000 1.200 177 L HN 0.597 nan 8.230 nan 0.000 0.438 178 D N 3.380 123.603 120.400 -0.294 0.000 3.060 178 D HA -0.132 4.508 4.640 -0.000 0.000 0.209 178 D C -2.272 173.834 176.300 -0.322 0.000 1.232 178 D CA -0.022 53.804 54.000 -0.290 0.000 0.841 178 D CB 0.113 40.798 40.800 -0.192 0.000 0.863 178 D HN 0.185 nan 8.370 nan 0.000 0.389 179 P HA 0.178 nan 4.420 nan 0.000 0.265 179 P C -0.493 176.692 177.300 -0.192 0.000 1.193 179 P CA -0.086 62.722 63.100 -0.488 0.000 0.765 179 P CB 0.823 32.167 31.700 -0.594 0.000 0.823 180 A N 2.811 125.555 122.820 -0.128 0.000 2.483 180 A HA -0.011 4.309 4.320 -0.000 0.000 0.238 180 A C 1.430 179.261 177.584 0.411 0.000 1.070 180 A CA 0.153 52.332 52.037 0.237 0.000 0.770 180 A CB -0.252 18.976 19.000 0.380 0.000 1.008 180 A HN 0.691 nan 8.150 nan 0.000 0.497 181 E N 1.647 122.062 120.200 0.358 0.000 2.038 181 E HA 0.045 4.395 4.350 -0.000 0.000 0.190 181 E C -1.550 175.260 176.600 0.351 0.000 0.967 181 E CA -0.270 56.324 56.400 0.323 0.000 0.816 181 E CB -0.504 29.308 29.700 0.186 0.000 0.784 181 E HN 0.538 nan 8.360 nan 0.000 0.456 182 P HA -0.102 nan 4.420 nan 0.000 0.257 182 P C -0.541 176.855 177.300 0.159 0.000 1.162 182 P CA 0.577 63.787 63.100 0.184 0.000 0.762 182 P CB 0.229 31.983 31.700 0.091 0.000 0.753 183 C N 0.620 119.890 119.300 -0.051 0.000 5.102 183 C HA -0.196 4.264 4.460 -0.000 0.000 0.236 183 C C 1.270 175.878 174.990 -0.636 0.000 1.316 183 C CA 0.662 59.458 59.018 -0.371 0.000 1.394 183 C CB -3.015 24.383 27.740 -0.570 0.000 1.902 183 C HN 0.594 nan 8.230 nan 0.000 0.644 184 F N -1.059 118.865 119.950 -0.043 0.000 2.347 184 F HA 0.256 4.783 4.527 -0.000 0.000 0.266 184 F C 1.217 176.993 175.800 -0.039 0.000 0.884 184 F CA 0.513 58.427 58.000 -0.143 0.000 1.123 184 F CB -0.754 38.047 39.000 -0.331 0.000 1.098 184 F HN 0.130 nan 8.300 nan 0.000 0.803 185 Q N 1.964 121.910 119.800 0.244 0.000 2.348 185 Q HA -0.070 4.270 4.340 -0.000 0.000 0.331 185 Q C -0.640 175.410 176.000 0.083 0.000 1.099 185 Q CA 0.863 56.761 55.803 0.157 0.000 1.021 185 Q CB -0.076 28.747 28.738 0.142 0.000 1.166 185 Q HN 0.268 nan 8.270 nan 0.000 0.393 186 D N 0.772 121.213 120.400 0.067 0.000 2.735 186 D HA -0.225 4.415 4.640 -0.000 0.000 0.235 186 D C -1.110 175.190 176.300 0.001 0.000 1.175 186 D CA 1.219 55.237 54.000 0.030 0.000 0.683 186 D CB -1.421 39.392 40.800 0.022 0.000 1.008 186 D HN 0.573 nan 8.370 nan 0.000 0.416 187 A N -0.426 122.391 122.820 -0.005 0.000 2.435 187 A HA 0.729 5.049 4.320 -0.000 0.000 0.296 187 A C 0.338 177.882 177.584 -0.065 0.000 1.147 187 A CA -0.190 51.815 52.037 -0.053 0.000 0.775 187 A CB 1.836 20.785 19.000 -0.085 0.000 1.340 187 A HN 0.157 nan 8.150 nan 0.000 0.427 188 S N -0.939 114.690 115.700 -0.118 0.000 2.558 188 S HA 0.005 4.475 4.470 -0.000 0.000 0.287 188 S C 0.925 175.456 174.600 -0.115 0.000 1.321 188 S CA 0.541 58.663 58.200 -0.131 0.000 1.048 188 S CB 0.072 63.144 63.200 -0.213 0.000 0.844 188 S HN 0.597 nan 8.310 nan 0.000 0.512 189 E N 2.015 122.169 120.200 -0.077 0.000 2.347 189 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 189 E C 1.694 178.260 176.600 -0.058 0.000 1.008 189 E CA 0.649 57.025 56.400 -0.039 0.000 0.852 189 E CB 0.012 29.703 29.700 -0.015 0.000 0.783 189 E HN 0.857 nan 8.360 nan 0.000 0.505 190 E N 1.067 121.188 120.200 -0.133 0.000 2.209 190 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 190 E C 1.907 178.371 176.600 -0.226 0.000 0.993 190 E CA 1.574 57.869 56.400 -0.175 0.000 0.819 190 E CB 0.235 29.753 29.700 -0.303 0.000 0.745 190 E HN 0.268 nan 8.360 nan 0.000 0.477 191 V N -1.590 118.161 119.914 -0.271 0.000 3.523 191 V HA 0.207 4.327 4.120 -0.000 0.000 0.255 191 V C 1.381 177.532 176.094 0.095 0.000 1.226 191 V CA 0.346 62.545 62.300 -0.167 0.000 1.092 191 V CB -0.298 31.337 31.823 -0.312 0.000 0.817 191 V HN 0.186 nan 8.190 nan 0.000 0.458 192 R N 0.960 121.486 120.500 0.044 0.000 2.884 192 R HA 0.746 5.086 4.340 -0.000 0.000 0.199 192 R C -0.715 175.665 176.300 0.134 0.000 1.508 192 R CA -0.533 55.587 56.100 0.034 0.000 0.952 192 R CB 0.244 30.568 30.300 0.040 0.000 2.325 192 R HN 0.242 nan 8.270 nan 0.000 0.514 193 L N 1.352 122.686 121.223 0.185 0.000 2.438 193 L HA 0.505 4.845 4.340 -0.000 0.000 0.270 193 L C -1.967 174.931 176.870 0.047 0.000 0.972 193 L CA -0.269 54.635 54.840 0.107 0.000 0.831 193 L CB 2.125 44.218 42.059 0.057 0.000 1.273 193 L HN 0.925 nan 8.230 nan 0.000 0.405 194 D N 3.034 123.439 120.400 0.008 0.000 2.615 194 D HA 0.398 5.038 4.640 -0.000 0.000 0.267 194 D C -2.747 173.516 176.300 -0.062 0.000 1.236 194 D CA -1.459 52.529 54.000 -0.021 0.000 0.839 194 D CB 1.826 42.625 40.800 -0.001 0.000 1.380 194 D HN 0.256 nan 8.370 nan 0.000 0.433 195 P HA -0.096 nan 4.420 nan 0.000 0.225 195 P C 1.413 178.693 177.300 -0.034 0.000 1.148 195 P CA 1.453 64.371 63.100 -0.304 0.000 0.779 195 P CB 0.012 31.371 31.700 -0.568 0.000 0.780 196 S N -1.744 113.966 115.700 0.017 0.000 2.561 196 S HA -0.059 4.411 4.470 -0.000 0.000 0.225 196 S C 1.336 175.984 174.600 0.079 0.000 0.977 196 S CA 0.608 58.852 58.200 0.073 0.000 0.926 196 S CB -0.846 62.385 63.200 0.052 0.000 0.769 196 S HN 0.065 nan 8.310 nan 0.000 0.533 197 D N 1.501 121.941 120.400 0.065 0.000 2.348 197 D HA 0.426 5.066 4.640 -0.000 0.000 0.211 197 D C 0.714 177.066 176.300 0.087 0.000 0.998 197 D CA 0.672 54.711 54.000 0.064 0.000 0.873 197 D CB 0.672 41.498 40.800 0.043 0.000 0.925 197 D HN 0.586 nan 8.370 nan 0.000 0.524 198 A N -0.070 122.827 122.820 0.129 0.000 2.593 198 A HA 0.311 4.631 4.320 -0.000 0.000 0.290 198 A C 0.556 178.276 177.584 0.226 0.000 1.126 198 A CA -0.491 51.643 52.037 0.161 0.000 0.695 198 A CB 1.280 20.374 19.000 0.157 0.000 1.290 198 A HN -0.275 nan 8.150 nan 0.000 0.414 199 Q N -0.642 119.274 119.800 0.194 0.000 2.226 199 Q HA -0.015 4.325 4.340 -0.000 0.000 0.204 199 Q C -0.687 175.435 176.000 0.204 0.000 0.975 199 Q CA 1.448 57.347 55.803 0.161 0.000 0.866 199 Q CB -0.020 28.780 28.738 0.104 0.000 0.915 199 Q HN 0.546 nan 8.270 nan 0.000 0.440 200 F N -0.001 120.004 119.950 0.092 0.000 2.607 200 F HA 0.367 4.894 4.527 -0.000 0.000 0.322 200 F C -1.495 174.474 175.800 0.282 0.000 1.176 200 F CA -1.675 56.398 58.000 0.123 0.000 0.977 200 F CB 1.368 40.386 39.000 0.030 0.000 1.242 200 F HN -0.416 nan 8.300 nan 0.000 0.465 201 V N 6.026 125.998 119.914 0.097 0.000 2.444 201 V HA 0.439 4.559 4.120 -0.000 0.000 0.294 201 V C -1.208 174.607 176.094 -0.465 0.000 1.022 201 V CA -0.659 61.505 62.300 -0.227 0.000 0.850 201 V CB 1.772 33.525 31.823 -0.117 0.000 0.992 201 V HN 0.667 nan 8.190 nan 0.000 0.426 202 D N 4.191 124.280 120.400 -0.518 0.000 2.498 202 D HA 0.621 5.261 4.640 -0.000 0.000 0.247 202 D C -0.852 175.378 176.300 -0.117 0.000 1.070 202 D CA -0.577 53.264 54.000 -0.265 0.000 0.842 202 D CB 2.399 43.050 40.800 -0.250 0.000 1.361 202 D HN 0.226 nan 8.370 nan 0.000 0.484 203 V N 1.463 121.370 119.914 -0.012 0.000 2.604 203 V HA 0.437 4.557 4.120 -0.000 0.000 0.305 203 V C 0.171 176.203 176.094 -0.104 0.000 1.043 203 V CA -0.878 61.329 62.300 -0.155 0.000 0.888 203 V CB 1.757 33.407 31.823 -0.288 0.000 0.995 203 V HN 0.524 nan 8.190 nan 0.000 0.429 204 I N 4.046 124.475 120.570 -0.234 0.000 2.339 204 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 204 I C -0.346 175.580 176.117 -0.318 0.000 0.994 204 I CA -0.402 60.779 61.300 -0.199 0.000 1.191 204 I CB 0.888 38.795 38.000 -0.156 0.000 1.343 204 I HN 0.594 nan 8.210 nan 0.000 0.458 205 H N 5.226 124.130 119.070 -0.276 0.000 2.623 205 H HA 0.216 4.772 4.556 -0.000 0.000 0.299 205 H C 0.434 175.709 175.328 -0.088 0.000 1.052 205 H CA -0.171 55.733 56.048 -0.241 0.000 1.231 205 H CB 1.444 30.919 29.762 -0.479 0.000 1.389 205 H HN 0.682 nan 8.280 nan 0.000 0.469 206 T N -1.458 113.124 114.554 0.047 0.000 2.985 206 T HA -0.025 4.325 4.350 -0.000 0.000 0.254 206 T C 0.672 175.415 174.700 0.070 0.000 1.021 206 T CA -0.056 62.073 62.100 0.047 0.000 0.957 206 T CB 0.390 69.203 68.868 -0.092 0.000 1.047 206 T HN 0.326 nan 8.240 nan 0.000 0.511 207 D N 0.664 121.133 120.400 0.115 0.000 2.940 207 D HA 0.500 5.140 4.640 -0.000 0.000 0.366 207 D C 0.975 177.340 176.300 0.109 0.000 1.446 207 D CA -0.199 53.868 54.000 0.111 0.000 0.780 207 D CB 0.247 41.156 40.800 0.181 0.000 1.206 207 D HN 0.292 nan 8.370 nan 0.000 0.454 208 A N -0.054 122.848 122.820 0.136 0.000 2.276 208 A HA 0.243 4.563 4.320 -0.000 0.000 0.212 208 A C 0.950 178.587 177.584 0.090 0.000 1.230 208 A CA -0.191 51.938 52.037 0.155 0.000 0.844 208 A CB -0.334 18.813 19.000 0.246 0.000 0.860 208 A HN 0.255 nan 8.150 nan 0.000 0.486 209 S N 1.848 117.573 115.700 0.041 0.000 2.560 209 S HA 0.252 4.722 4.470 -0.000 0.000 0.276 209 S C -2.608 171.980 174.600 -0.019 0.000 1.350 209 S CA -0.734 57.465 58.200 -0.002 0.000 1.024 209 S CB -0.282 62.895 63.200 -0.038 0.000 0.864 209 S HN 0.325 nan 8.310 nan 0.000 0.536 210 P HA 0.093 nan 4.420 nan 0.000 0.271 210 P C 0.565 177.817 177.300 -0.081 0.000 1.226 210 P CA -0.269 62.811 63.100 -0.032 0.000 0.765 210 P CB 0.429 32.115 31.700 -0.024 0.000 0.835 211 M N 5.574 125.127 119.600 -0.080 0.000 2.082 211 M HA -0.121 4.359 4.480 -0.000 0.000 0.258 211 M C 0.226 176.444 176.300 -0.138 0.000 1.069 211 M CA 1.980 57.191 55.300 -0.149 0.000 1.102 211 M CB -0.592 31.958 32.600 -0.083 0.000 1.336 211 M HN 0.207 nan 8.290 nan 0.000 0.404 212 L N 0.723 121.899 121.223 -0.079 0.000 2.416 212 L HA 0.338 4.678 4.340 -0.000 0.000 0.262 212 L C -1.605 175.231 176.870 -0.057 0.000 1.093 212 L CA -2.129 52.671 54.840 -0.066 0.000 0.801 212 L CB 0.056 42.091 42.059 -0.040 0.000 1.191 212 L HN 0.013 nan 8.230 nan 0.000 0.459 213 P HA -0.228 nan 4.420 nan 0.000 0.061 213 P C 0.120 177.381 177.300 -0.064 0.000 0.594 213 P CA 1.086 64.155 63.100 -0.051 0.000 1.066 213 P CB -0.049 31.631 31.700 -0.034 0.000 1.777 214 S N 0.688 116.331 115.700 -0.095 0.000 3.505 214 S HA -0.078 4.392 4.470 -0.000 0.000 0.095 214 S C 0.223 174.714 174.600 -0.183 0.000 0.745 214 S CA 0.386 58.520 58.200 -0.110 0.000 1.451 214 S CB -0.781 62.370 63.200 -0.081 0.000 0.818 214 S HN 0.110 nan 8.310 nan 0.000 0.657 215 L N 0.490 121.557 121.223 -0.260 0.000 3.938 215 L HA -0.062 4.277 4.340 -0.000 0.000 0.405 215 L C 0.461 176.950 176.870 -0.635 0.000 1.202 215 L CA 0.975 55.518 54.840 -0.494 0.000 0.920 215 L CB -1.871 39.923 42.059 -0.442 0.000 2.054 215 L HN 0.626 nan 8.230 nan 0.000 0.815 216 G N -1.180 107.390 108.800 -0.384 0.000 2.663 216 G HA2 0.386 4.346 3.960 -0.000 0.000 0.320 216 G HA3 0.386 4.346 3.960 -0.000 0.000 0.320 216 G C 0.798 175.569 174.900 -0.215 0.000 0.937 216 G CA -0.504 44.435 45.100 -0.268 0.000 1.332 216 G HN 0.152 nan 8.290 nan 0.000 0.461 217 F N 2.370 122.229 119.950 -0.151 0.000 2.287 217 F HA -0.045 4.482 4.527 -0.000 0.000 0.301 217 F C 2.176 177.898 175.800 -0.131 0.000 1.069 217 F CA 0.562 58.397 58.000 -0.276 0.000 1.372 217 F CB -0.446 38.121 39.000 -0.721 0.000 1.056 217 F HN 0.402 nan 8.300 nan 0.000 0.523 218 G N -0.143 108.756 108.800 0.165 0.000 2.476 218 G HA2 0.408 4.368 3.960 -0.000 0.000 0.269 218 G HA3 0.408 4.368 3.960 -0.000 0.000 0.269 218 G C -0.190 174.814 174.900 0.173 0.000 1.195 218 G CA -0.737 44.481 45.100 0.196 0.000 0.843 218 G HN -0.048 nan 8.290 nan 0.000 0.545 219 M N 1.673 121.387 119.600 0.190 0.000 2.200 219 M HA 0.093 4.573 4.480 -0.000 0.000 0.355 219 M C 1.593 178.082 176.300 0.315 0.000 1.283 219 M CA -0.305 55.129 55.300 0.223 0.000 1.124 219 M CB 1.609 34.333 32.600 0.208 0.000 1.625 219 M HN 0.700 nan 8.290 nan 0.000 0.463 220 S N 1.361 117.204 115.700 0.239 0.000 2.458 220 S HA -0.059 4.411 4.470 -0.000 0.000 0.223 220 S C 0.798 175.521 174.600 0.204 0.000 1.019 220 S CA -0.079 58.254 58.200 0.221 0.000 0.937 220 S CB -0.077 63.203 63.200 0.134 0.000 0.788 220 S HN 0.790 nan 8.310 nan 0.000 0.511 221 Q N 2.009 121.932 119.800 0.205 0.000 2.269 221 Q HA 0.092 4.432 4.340 -0.000 0.000 0.300 221 Q C -0.949 175.205 176.000 0.255 0.000 1.070 221 Q CA 0.234 56.148 55.803 0.185 0.000 0.957 221 Q CB 0.300 29.133 28.738 0.159 0.000 1.131 221 Q HN 0.252 nan 8.270 nan 0.000 0.377 222 K N 2.400 122.918 120.400 0.198 0.000 2.412 222 K HA 0.065 4.385 4.320 -0.000 0.000 0.281 222 K C 0.108 176.796 176.600 0.146 0.000 1.027 222 K CA 0.158 56.574 56.287 0.216 0.000 0.989 222 K CB 0.892 33.487 32.500 0.157 0.000 0.935 222 K HN 0.550 nan 8.250 nan 0.000 0.475 223 V N -0.431 119.556 119.914 0.121 0.000 3.172 223 V HA 0.472 4.592 4.120 -0.000 0.000 0.343 223 V C 0.290 176.356 176.094 -0.047 0.000 1.429 223 V CA -0.155 62.164 62.300 0.031 0.000 1.149 223 V CB 0.462 32.301 31.823 0.028 0.000 1.106 223 V HN 0.616 nan 8.190 nan 0.000 0.526 224 G N -0.792 107.979 108.800 -0.047 0.000 2.730 224 G HA2 0.545 4.505 3.960 -0.000 0.000 0.289 224 G HA3 0.545 4.505 3.960 -0.000 0.000 0.289 224 G C -0.307 174.509 174.900 -0.139 0.000 1.341 224 G CA -0.402 44.625 45.100 -0.123 0.000 0.932 224 G HN 0.289 nan 8.290 nan 0.000 0.481 225 H N -0.590 118.541 119.070 0.101 0.000 2.457 225 H HA 0.160 4.716 4.556 -0.000 0.000 0.294 225 H C 0.810 176.276 175.328 0.231 0.000 1.064 225 H CA 1.155 57.327 56.048 0.207 0.000 1.330 225 H CB 0.047 30.024 29.762 0.358 0.000 1.395 225 H HN 0.098 nan 8.280 nan 0.000 0.541 226 M N 0.605 120.365 119.600 0.266 0.000 2.327 226 M HA 0.261 4.741 4.480 -0.000 0.000 0.298 226 M C -1.477 174.877 176.300 0.090 0.000 1.065 226 M CA -0.502 54.913 55.300 0.191 0.000 0.916 226 M CB 2.664 35.349 32.600 0.141 0.000 1.630 226 M HN -0.036 nan 8.290 nan 0.000 0.442 227 D N 2.617 123.056 120.400 0.065 0.000 2.471 227 D HA 0.525 5.165 4.640 -0.000 0.000 0.245 227 D C -1.298 174.960 176.300 -0.070 0.000 1.116 227 D CA -0.076 53.978 54.000 0.090 0.000 0.853 227 D CB 1.313 42.248 40.800 0.224 0.000 1.123 227 D HN 0.207 nan 8.370 nan 0.000 0.540 228 F N 1.551 121.427 119.950 -0.125 0.000 2.385 228 F HA 0.469 4.996 4.527 -0.000 0.000 0.336 228 F C 0.180 175.706 175.800 -0.457 0.000 1.100 228 F CA -0.780 57.132 58.000 -0.147 0.000 1.116 228 F CB 0.683 39.612 39.000 -0.119 0.000 1.166 228 F HN 0.284 nan 8.300 nan 0.000 0.511 229 F N 3.385 123.351 119.950 0.027 0.000 2.531 229 F HA 0.314 4.841 4.527 -0.000 0.000 0.333 229 F C -2.307 173.550 175.800 0.094 0.000 1.292 229 F CA -2.570 55.456 58.000 0.044 0.000 1.184 229 F CB 0.210 39.194 39.000 -0.026 0.000 1.426 229 F HN 0.152 nan 8.300 nan 0.000 0.559 230 P HA -0.055 nan 4.420 nan 0.000 0.264 230 P C -0.060 177.291 177.300 0.085 0.000 1.193 230 P CA 0.490 63.667 63.100 0.128 0.000 0.763 230 P CB 0.514 32.254 31.700 0.067 0.000 0.810 231 N N 2.519 121.266 118.700 0.079 0.000 2.721 231 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 231 N C 1.106 176.272 175.510 -0.574 0.000 1.072 231 N CA 1.587 54.634 53.050 -0.004 0.000 0.710 231 N CB -2.028 36.520 38.487 0.101 0.000 0.993 231 N HN 0.881 nan 8.380 nan 0.000 0.547 232 G N -1.270 106.859 108.800 -1.118 0.000 2.220 232 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.269 232 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.269 232 G C 1.140 175.999 174.900 -0.069 0.000 0.977 232 G CA 1.239 45.730 45.100 -1.015 0.000 0.634 232 G HN 1.659 nan 8.290 nan 0.000 0.539 233 G N -0.690 108.146 108.800 0.060 0.000 2.168 233 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.263 233 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.263 233 G C 1.038 176.027 174.900 0.148 0.000 0.977 233 G CA 1.793 47.014 45.100 0.203 0.000 0.659 233 G HN 0.949 nan 8.290 nan 0.000 0.533 234 K N -0.900 119.546 120.400 0.076 0.000 2.367 234 K HA 0.167 4.487 4.320 -0.000 0.000 0.198 234 K C 0.777 177.399 176.600 0.037 0.000 1.132 234 K CA 0.467 56.791 56.287 0.061 0.000 0.941 234 K CB 0.693 33.222 32.500 0.050 0.000 1.052 234 K HN 0.447 nan 8.250 nan 0.000 0.507 235 Q N 0.983 120.807 119.800 0.039 0.000 2.294 235 Q HA 0.337 4.677 4.340 -0.000 0.000 0.264 235 Q C -1.187 174.850 176.000 0.061 0.000 0.992 235 Q CA -0.385 55.440 55.803 0.036 0.000 0.747 235 Q CB 2.007 30.768 28.738 0.038 0.000 1.262 235 Q HN -0.058 nan 8.270 nan 0.000 0.452 236 M N 2.674 122.309 119.600 0.059 0.000 2.277 236 M HA 0.446 4.926 4.480 -0.000 0.000 0.350 236 M C -2.339 174.024 176.300 0.105 0.000 1.180 236 M CA -2.854 52.511 55.300 0.108 0.000 1.103 236 M CB 0.240 32.892 32.600 0.085 0.000 1.577 236 M HN 0.235 nan 8.290 nan 0.000 0.459 237 P HA 0.279 nan 4.420 nan 0.000 0.268 237 P C 0.755 178.150 177.300 0.158 0.000 1.205 237 P CA 0.792 63.976 63.100 0.141 0.000 0.771 237 P CB 0.625 32.422 31.700 0.162 0.000 0.858 238 G N 0.784 109.660 108.800 0.126 0.000 2.232 238 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.226 238 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.226 238 G C 0.083 175.034 174.900 0.085 0.000 0.996 238 G CA -0.204 44.972 45.100 0.128 0.000 0.626 238 G HN 0.652 nan 8.290 nan 0.000 0.509 239 c N 1.901 120.534 118.600 0.056 0.000 2.391 239 c HA 0.715 5.285 4.570 -0.000 0.000 0.339 239 c C 0.496 174.597 174.090 0.018 0.000 1.205 239 c CA -0.947 55.390 56.329 0.014 0.000 1.937 239 c CB 1.433 43.922 42.510 -0.034 0.000 2.341 239 c HN 0.426 nan 8.230 nan 0.000 0.516 240 K N 2.055 122.466 120.400 0.018 0.000 2.172 240 K HA 0.430 4.750 4.320 -0.000 0.000 0.276 240 K C 0.253 176.740 176.600 -0.188 0.000 1.013 240 K CA -0.319 55.996 56.287 0.047 0.000 0.913 240 K CB 1.424 34.081 32.500 0.262 0.000 1.055 240 K HN 0.613 nan 8.250 nan 0.000 0.461 241 R N 0.588 121.003 120.500 -0.140 0.000 3.313 241 R HA 0.041 4.381 4.340 -0.000 0.000 0.183 241 R C 0.957 176.898 176.300 -0.598 0.000 0.873 241 R CA 0.027 55.971 56.100 -0.259 0.000 1.253 241 R CB -0.141 30.105 30.300 -0.090 0.000 0.675 241 R HN 0.751 nan 8.270 nan 0.000 0.479 248 I N 1.660 122.291 120.570 0.101 0.000 5.465 248 I HA -0.203 3.967 4.170 -0.000 0.000 0.161 248 I C 0.151 176.309 176.117 0.069 0.000 1.813 248 I CA 0.548 61.882 61.300 0.056 0.000 2.037 248 I CB -1.355 36.678 38.000 0.054 0.000 3.346 248 I HN 0.908 nan 8.210 nan 0.000 0.169 249 D N 1.367 121.825 120.400 0.097 0.000 3.478 249 D HA -0.203 4.437 4.640 -0.000 0.000 0.219 249 D C 1.350 177.715 176.300 0.109 0.000 1.143 249 D CA 1.046 55.114 54.000 0.112 0.000 1.047 249 D CB -0.365 40.479 40.800 0.074 0.000 0.820 249 D HN 0.611 nan 8.370 nan 0.000 0.393 250 I N 1.794 122.438 120.570 0.123 0.000 2.300 250 I HA -0.390 3.780 4.170 -0.000 0.000 0.252 250 I C 1.981 178.171 176.117 0.122 0.000 1.119 250 I CA 1.195 62.542 61.300 0.079 0.000 1.384 250 I CB -0.315 37.685 38.000 0.000 0.000 1.062 250 I HN 0.313 nan 8.210 nan 0.000 0.426 251 N N 1.148 119.926 118.700 0.130 0.000 2.405 251 N HA -0.150 4.590 4.740 -0.000 0.000 0.189 251 N C 1.616 177.189 175.510 0.105 0.000 1.021 251 N CA 1.365 54.493 53.050 0.131 0.000 0.891 251 N CB -0.437 38.118 38.487 0.114 0.000 0.955 251 N HN 0.477 nan 8.380 nan 0.000 0.443 252 G N -1.302 107.549 108.800 0.085 0.000 3.042 252 G HA2 0.139 4.099 3.960 -0.000 0.000 0.212 252 G HA3 0.139 4.099 3.960 -0.000 0.000 0.212 252 G C 1.158 176.091 174.900 0.055 0.000 1.166 252 G CA -0.068 45.067 45.100 0.059 0.000 0.767 252 G HN 0.259 nan 8.290 nan 0.000 0.546 253 I N -2.233 118.390 120.570 0.089 0.000 3.300 253 I HA 0.313 4.483 4.170 -0.000 0.000 0.279 253 I C 0.124 176.317 176.117 0.127 0.000 1.172 253 I CA 0.010 61.366 61.300 0.092 0.000 1.431 253 I CB 0.737 38.808 38.000 0.119 0.000 1.240 253 I HN 0.063 nan 8.210 nan 0.000 0.453 254 W N 3.265 124.562 121.300 -0.006 0.000 2.934 254 W HA 0.312 4.972 4.660 0.000 0.000 0.333 254 W C -0.740 175.781 176.519 0.002 0.000 1.035 254 W CA -0.903 56.437 57.345 -0.009 0.000 1.256 254 W CB 1.023 30.473 29.460 -0.017 0.000 1.306 254 W HN -0.023 nan 8.180 nan 0.000 0.430 255 Q N 2.724 122.698 119.800 0.290 0.000 2.289 255 Q HA 0.396 4.736 4.340 -0.000 0.000 0.273 255 Q C 1.153 177.312 176.000 0.265 0.000 1.029 255 Q CA 2.113 58.041 55.803 0.209 0.000 0.896 255 Q CB 0.563 29.365 28.738 0.106 0.000 1.182 255 Q HN 0.903 nan 8.270 nan 0.000 0.385 256 G N 2.638 111.551 108.800 0.188 0.000 2.194 256 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.236 256 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.236 256 G C 0.694 175.682 174.900 0.146 0.000 0.987 256 G CA 0.390 45.582 45.100 0.154 0.000 0.635 256 G HN 0.891 nan 8.290 nan 0.000 0.520 257 A N -0.021 122.876 122.820 0.128 0.000 1.835 257 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 257 A C 2.228 179.908 177.584 0.161 0.000 1.199 257 A CA 2.354 54.421 52.037 0.050 0.000 0.615 257 A CB -0.614 18.379 19.000 -0.012 0.000 0.838 257 A HN 0.441 nan 8.150 nan 0.000 0.444 258 Q N 0.022 119.936 119.800 0.190 0.000 2.007 258 Q HA -0.308 4.032 4.340 -0.000 0.000 0.214 258 Q C 1.772 177.919 176.000 0.244 0.000 1.031 258 Q CA 2.489 58.467 55.803 0.292 0.000 0.886 258 Q CB -0.871 28.013 28.738 0.243 0.000 0.992 258 Q HN 0.692 nan 8.270 nan 0.000 0.415 259 D N -0.661 119.849 120.400 0.183 0.000 2.106 259 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 259 D C 1.758 178.146 176.300 0.147 0.000 0.997 259 D CA 1.361 55.446 54.000 0.141 0.000 0.834 259 D CB -0.707 40.170 40.800 0.128 0.000 0.956 259 D HN 0.310 nan 8.370 nan 0.000 0.448 260 Y N 1.082 121.417 120.300 0.059 0.000 2.040 260 Y HA -0.208 4.342 4.550 0.000 0.000 0.275 260 Y C 2.107 178.040 175.900 0.055 0.000 1.171 260 Y CA 1.606 59.725 58.100 0.032 0.000 1.123 260 Y CB -0.486 37.962 38.460 -0.020 0.000 0.963 260 Y HN -0.031 nan 8.280 nan 0.000 0.493 261 L N -0.829 120.460 121.223 0.110 0.000 2.478 261 L HA 0.009 4.348 4.340 -0.000 0.000 0.223 261 L C 2.070 179.090 176.870 0.250 0.000 1.140 261 L CA 0.780 55.693 54.840 0.122 0.000 0.842 261 L CB -0.467 41.756 42.059 0.274 0.000 0.953 261 L HN 0.336 nan 8.230 nan 0.000 0.452 262 A N -1.799 121.142 122.820 0.201 0.000 2.431 262 A HA -0.014 4.306 4.320 -0.000 0.000 0.239 262 A C 2.116 179.740 177.584 0.066 0.000 1.230 262 A CA 0.114 52.256 52.037 0.175 0.000 0.928 262 A CB -0.531 18.533 19.000 0.107 0.000 1.006 262 A HN 0.448 nan 8.150 nan 0.000 0.520 263 c N 0.632 119.228 118.600 -0.007 0.000 2.413 263 c HA -0.164 4.406 4.570 -0.000 0.000 0.276 263 c C 2.439 176.447 174.090 -0.136 0.000 1.236 263 c CA 1.843 58.123 56.329 -0.081 0.000 1.735 263 c CB -1.226 41.242 42.510 -0.070 0.000 2.031 263 c HN 0.664 nan 8.230 nan 0.000 0.474 264 N N -0.104 118.546 118.700 -0.084 0.000 2.069 264 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 264 N C 1.615 177.088 175.510 -0.062 0.000 1.031 264 N CA 1.987 54.986 53.050 -0.083 0.000 0.852 264 N CB -0.986 37.486 38.487 -0.025 0.000 1.018 264 N HN 0.722 nan 8.380 nan 0.000 0.423 265 H N 1.236 120.270 119.070 -0.060 0.000 2.390 265 H HA 0.024 4.580 4.556 -0.000 0.000 0.298 265 H C 1.960 177.233 175.328 -0.091 0.000 1.106 265 H CA 1.240 57.289 56.048 0.001 0.000 1.297 265 H CB -0.230 29.596 29.762 0.108 0.000 1.375 265 H HN 0.156 nan 8.280 nan 0.000 0.509 266 L N -0.498 120.540 121.223 -0.309 0.000 2.418 266 L HA -0.033 4.307 4.340 -0.000 0.000 0.218 266 L C 2.182 178.348 176.870 -1.174 0.000 1.125 266 L CA 0.346 54.666 54.840 -0.866 0.000 0.835 266 L CB -0.174 41.449 42.059 -0.728 0.000 0.953 266 L HN 0.100 nan 8.230 nan 0.000 0.454 267 K N 0.544 120.436 120.400 -0.847 0.000 2.280 267 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 267 K C 2.321 178.145 176.600 -1.294 0.000 1.047 267 K CA 1.422 57.003 56.287 -1.177 0.000 0.942 267 K CB -0.214 31.631 32.500 -1.091 0.000 0.739 267 K HN 0.420 nan 8.250 nan 0.000 0.457 268 S N 1.503 116.719 115.700 -0.807 0.000 2.365 268 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 268 S C 1.942 176.268 174.600 -0.456 0.000 1.039 268 S CA 1.599 59.498 58.200 -0.502 0.000 1.033 268 S CB -0.879 62.151 63.200 -0.282 0.000 0.887 268 S HN 0.406 nan 8.310 nan 0.000 0.447 269 F N 1.577 121.165 119.950 -0.603 0.000 2.780 269 F HA 0.448 4.975 4.527 -0.000 0.000 0.299 269 F C 1.887 177.423 175.800 -0.440 0.000 1.146 269 F CA -0.044 57.589 58.000 -0.613 0.000 1.428 269 F CB -0.387 37.892 39.000 -1.203 0.000 1.115 269 F HN 0.067 nan 8.300 nan 0.000 0.583 270 E N 0.526 120.306 120.200 -0.701 0.000 2.021 270 E HA -0.132 4.218 4.350 -0.000 0.000 0.189 270 E C 2.096 178.571 176.600 -0.209 0.000 0.980 270 E CA 1.198 57.327 56.400 -0.451 0.000 0.803 270 E CB -0.811 28.403 29.700 -0.810 0.000 0.766 270 E HN 0.416 nan 8.360 nan 0.000 0.449 271 Y N 0.262 120.325 120.300 -0.396 0.000 2.128 271 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 271 Y C 2.367 177.957 175.900 -0.517 0.000 1.154 271 Y CA 0.758 58.595 58.100 -0.437 0.000 1.149 271 Y CB -1.371 36.816 38.460 -0.456 0.000 0.976 271 Y HN 0.185 nan 8.280 nan 0.000 0.505 272 Y N 0.373 120.504 120.300 -0.282 0.000 2.089 272 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 272 Y C 2.982 178.781 175.900 -0.170 0.000 1.139 272 Y CA 2.133 60.075 58.100 -0.264 0.000 1.123 272 Y CB -0.813 37.546 38.460 -0.167 0.000 0.980 272 Y HN 0.114 nan 8.280 nan 0.000 0.493 273 S N -1.133 114.685 115.700 0.196 0.000 2.407 273 S HA -0.279 4.191 4.470 -0.000 0.000 0.235 273 S C 2.356 176.976 174.600 0.033 0.000 1.036 273 S CA 1.936 60.222 58.200 0.144 0.000 1.013 273 S CB -0.965 62.358 63.200 0.205 0.000 0.820 273 S HN 0.622 nan 8.310 nan 0.000 0.476 274 S N 0.717 116.456 115.700 0.066 0.000 2.387 274 S HA -0.086 4.384 4.470 -0.000 0.000 0.226 274 S C 2.148 176.846 174.600 0.164 0.000 1.026 274 S CA 1.679 59.991 58.200 0.188 0.000 0.972 274 S CB -0.861 62.612 63.200 0.456 0.000 0.814 274 S HN 0.860 nan 8.310 nan 0.000 0.477 275 S N 1.529 117.157 115.700 -0.119 0.000 2.420 275 S HA -0.105 4.365 4.470 -0.000 0.000 0.237 275 S C 1.803 176.373 174.600 -0.050 0.000 1.023 275 S CA 1.306 59.443 58.200 -0.105 0.000 0.991 275 S CB -0.963 61.914 63.200 -0.539 0.000 0.792 275 S HN 0.630 nan 8.310 nan 0.000 0.488 276 I N 1.253 121.682 120.570 -0.235 0.000 2.118 276 I HA -0.169 4.001 4.170 -0.000 0.000 0.241 276 I C 2.075 178.197 176.117 0.009 0.000 1.070 276 I CA 1.562 62.676 61.300 -0.311 0.000 1.327 276 I CB -0.327 37.429 38.000 -0.406 0.000 1.034 276 I HN 0.348 nan 8.210 nan 0.000 0.405 277 L N -0.123 121.134 121.223 0.057 0.000 2.592 277 L HA 0.088 4.428 4.340 -0.000 0.000 0.227 277 L C 0.239 177.209 176.870 0.166 0.000 1.127 277 L CA 0.461 55.370 54.840 0.116 0.000 0.884 277 L CB -0.329 41.786 42.059 0.094 0.000 1.065 277 L HN 0.324 nan 8.230 nan 0.000 0.457 278 N N -0.034 118.798 118.700 0.219 0.000 2.646 278 N HA 0.134 4.874 4.740 -0.000 0.000 0.296 278 N C -1.956 173.714 175.510 0.267 0.000 1.886 278 N CA -0.691 52.503 53.050 0.240 0.000 0.855 278 N CB 1.040 39.687 38.487 0.266 0.000 1.336 278 N HN -0.049 nan 8.380 nan 0.000 0.496 279 P HA -0.165 nan 4.420 nan 0.000 0.218 279 P C 0.493 177.907 177.300 0.189 0.000 1.154 279 P CA 1.434 64.688 63.100 0.256 0.000 0.872 279 P CB 0.301 31.990 31.700 -0.017 0.000 0.790 280 D N -1.048 119.451 120.400 0.164 0.000 2.338 280 D HA 0.041 4.681 4.640 -0.000 0.000 0.239 280 D C 1.849 178.169 176.300 0.033 0.000 1.095 280 D CA 0.597 54.707 54.000 0.183 0.000 0.888 280 D CB -0.470 40.514 40.800 0.307 0.000 0.899 280 D HN 0.284 nan 8.370 nan 0.000 0.525 281 G N -0.444 108.278 108.800 -0.129 0.000 2.838 281 G HA2 0.031 3.991 3.960 -0.000 0.000 0.210 281 G HA3 0.031 3.991 3.960 -0.000 0.000 0.210 281 G C 0.383 174.601 174.900 -1.137 0.000 1.153 281 G CA -0.149 44.453 45.100 -0.830 0.000 0.778 281 G HN 0.140 nan 8.290 nan 0.000 0.539 282 F N 0.345 120.105 119.950 -0.316 0.000 2.766 282 F HA 0.407 4.934 4.527 -0.000 0.000 0.355 282 F C -0.783 174.928 175.800 -0.147 0.000 1.434 282 F CA -0.952 56.905 58.000 -0.238 0.000 1.139 282 F CB 0.920 39.785 39.000 -0.225 0.000 1.816 282 F HN -0.270 nan 8.300 nan 0.000 0.600 283 L N 2.302 123.528 121.223 0.006 0.000 2.313 283 L HA 0.611 4.951 4.340 -0.000 0.000 0.282 283 L C 0.681 177.600 176.870 0.083 0.000 1.092 283 L CA -0.144 54.695 54.840 -0.002 0.000 0.831 283 L CB 0.643 42.649 42.059 -0.088 0.000 1.159 283 L HN 0.489 nan 8.230 nan 0.000 0.442 284 A N 3.591 126.459 122.820 0.080 0.000 2.302 284 A HA 0.661 4.981 4.320 -0.000 0.000 0.285 284 A C -1.104 176.558 177.584 0.130 0.000 1.105 284 A CA -0.201 51.965 52.037 0.216 0.000 0.816 284 A CB 0.245 19.419 19.000 0.291 0.000 1.067 284 A HN 0.511 nan 8.150 nan 0.000 0.489 285 Y N 0.671 121.088 120.300 0.195 0.000 2.446 285 Y HA 0.506 5.056 4.550 0.000 0.000 0.345 285 Y C -2.334 173.700 175.900 0.223 0.000 0.984 285 Y CA -2.498 55.743 58.100 0.236 0.000 1.058 285 Y CB 1.807 40.435 38.460 0.281 0.000 1.220 285 Y HN 0.451 nan 8.280 nan 0.000 0.455 286 P HA 0.468 nan 4.420 nan 0.000 0.281 286 P C -0.874 176.490 177.300 0.106 0.000 1.249 286 P CA -0.299 62.749 63.100 -0.087 0.000 0.810 286 P CB 1.295 32.906 31.700 -0.150 0.000 1.008 287 c N 1.046 119.694 118.600 0.080 0.000 3.197 287 c HA 0.110 4.680 4.570 -0.000 0.000 0.343 287 c C 0.573 174.801 174.090 0.229 0.000 1.291 287 c CA -0.348 56.121 56.329 0.232 0.000 1.191 287 c CB 0.950 43.716 42.510 0.427 0.000 1.444 287 c HN 0.644 nan 8.230 nan 0.000 0.468 288 D N 0.954 121.445 120.400 0.152 0.000 2.213 288 D HA 0.074 4.714 4.640 -0.000 0.000 0.205 288 D C 0.587 176.957 176.300 0.118 0.000 0.961 288 D CA 1.422 55.481 54.000 0.098 0.000 0.853 288 D CB 0.275 41.098 40.800 0.038 0.000 0.967 288 D HN 0.789 nan 8.370 nan 0.000 0.496 289 S N -1.322 114.397 115.700 0.032 0.000 2.552 289 S HA 0.125 4.595 4.470 -0.000 0.000 0.272 289 S C 0.015 174.229 174.600 -0.644 0.000 1.150 289 S CA -0.853 57.223 58.200 -0.206 0.000 0.849 289 S CB 1.091 64.219 63.200 -0.119 0.000 1.113 289 S HN -0.001 nan 8.310 nan 0.000 0.458 290 Y N 1.736 121.363 120.300 -1.121 0.000 2.421 290 Y HA 0.001 4.551 4.550 -0.000 0.000 0.292 290 Y C 1.136 176.826 175.900 -0.351 0.000 1.136 290 Y CA 1.815 59.262 58.100 -1.088 0.000 1.255 290 Y CB -0.594 37.467 38.460 -0.664 0.000 0.991 290 Y HN 0.838 nan 8.280 nan 0.000 0.552 291 D N -0.320 119.896 120.400 -0.308 0.000 2.091 291 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 291 D C 2.040 178.206 176.300 -0.224 0.000 0.980 291 D CA 1.463 55.304 54.000 -0.266 0.000 0.831 291 D CB -0.201 40.511 40.800 -0.146 0.000 0.987 291 D HN 0.203 nan 8.370 nan 0.000 0.460 292 K N -0.117 120.193 120.400 -0.150 0.000 2.113 292 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 292 K C 1.843 178.410 176.600 -0.055 0.000 1.047 292 K CA 0.980 57.220 56.287 -0.078 0.000 0.928 292 K CB -0.209 32.277 32.500 -0.024 0.000 0.716 292 K HN 0.110 nan 8.250 nan 0.000 0.446 293 F N 1.359 121.164 119.950 -0.241 0.000 2.146 293 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 293 F C 2.194 177.840 175.800 -0.256 0.000 1.096 293 F CA 1.310 59.196 58.000 -0.189 0.000 1.275 293 F CB -0.100 38.807 39.000 -0.155 0.000 1.008 293 F HN 0.078 nan 8.300 nan 0.000 0.480 294 Q N 0.676 120.165 119.800 -0.519 0.000 2.187 294 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 294 Q C 0.911 176.674 176.000 -0.395 0.000 0.957 294 Q CA 1.064 56.516 55.803 -0.586 0.000 0.857 294 Q CB -0.351 28.009 28.738 -0.630 0.000 0.929 294 Q HN 0.572 nan 8.270 nan 0.000 0.453 295 E N 1.806 121.831 120.200 -0.292 0.000 2.351 295 E HA 0.044 4.394 4.350 -0.000 0.000 0.236 295 E C -0.582 175.907 176.600 -0.186 0.000 1.341 295 E CA -0.314 55.971 56.400 -0.192 0.000 1.579 295 E CB -0.290 29.331 29.700 -0.132 0.000 1.393 295 E HN 0.176 nan 8.360 nan 0.000 0.438 296 N N 0.731 119.270 118.700 -0.270 0.000 2.705 296 N HA -0.168 4.572 4.740 -0.000 0.000 0.255 296 N C -0.105 175.324 175.510 -0.136 0.000 1.008 296 N CA 1.193 54.089 53.050 -0.257 0.000 0.742 296 N CB -1.290 37.074 38.487 -0.206 0.000 0.906 296 N HN 0.460 nan 8.380 nan 0.000 0.541 297 G N -1.837 106.904 108.800 -0.099 0.000 2.667 297 G HA2 0.464 4.424 3.960 -0.000 0.000 0.310 297 G HA3 0.464 4.424 3.960 -0.000 0.000 0.310 297 G C 0.342 175.346 174.900 0.173 0.000 1.259 297 G CA 0.021 45.144 45.100 0.038 0.000 1.019 297 G HN 0.634 nan 8.290 nan 0.000 0.496 298 c N -1.292 117.442 118.600 0.223 0.000 3.886 298 c HA -0.173 4.397 4.570 -0.000 0.000 0.295 298 c C 0.023 174.386 174.090 0.455 0.000 1.411 298 c CA 0.367 56.887 56.329 0.319 0.000 2.059 298 c CB -3.084 39.650 42.510 0.373 0.000 1.329 298 c HN 0.609 nan 8.230 nan 0.000 0.670 299 F N 1.575 121.641 119.950 0.195 0.000 2.576 299 F HA 0.834 5.361 4.527 0.000 0.000 0.313 299 F C -1.796 174.109 175.800 0.175 0.000 1.078 299 F CA -1.723 56.407 58.000 0.216 0.000 0.921 299 F CB 1.455 40.502 39.000 0.079 0.000 1.232 299 F HN 0.025 nan 8.300 nan 0.000 0.459 300 P HA 0.342 nan 4.420 nan 0.000 0.332 300 P C -0.725 176.485 177.300 -0.149 0.000 1.298 300 P CA -0.397 62.185 63.100 -0.864 0.000 0.755 300 P CB 0.410 31.474 31.700 -1.060 0.000 1.465 301 c N 1.891 120.389 118.600 -0.170 0.000 2.494 301 c HA 0.062 4.632 4.570 -0.000 0.000 0.399 301 c C -1.185 172.871 174.090 -0.058 0.000 1.388 301 c CA -0.263 55.958 56.329 -0.181 0.000 1.657 301 c CB -1.450 40.931 42.510 -0.214 0.000 2.585 301 c HN 0.512 nan 8.230 nan 0.000 0.601 302 P HA 0.210 nan 4.420 nan 0.000 0.289 302 P C 0.501 177.822 177.300 0.036 0.000 1.299 302 P CA 0.285 63.414 63.100 0.050 0.000 0.766 302 P CB 0.373 32.136 31.700 0.104 0.000 1.226 303 A N 0.679 123.522 122.820 0.039 0.000 1.891 303 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 303 A C 2.390 179.985 177.584 0.020 0.000 1.394 303 A CA 3.106 55.157 52.037 0.023 0.000 0.730 303 A CB -2.288 16.724 19.000 0.020 0.000 0.845 303 A HN 0.667 nan 8.150 nan 0.000 0.471 304 G N -1.962 106.855 108.800 0.029 0.000 2.534 304 G HA2 0.432 4.392 3.960 -0.000 0.000 0.217 304 G HA3 0.432 4.392 3.960 -0.000 0.000 0.217 304 G C 0.886 175.809 174.900 0.038 0.000 1.128 304 G CA 1.001 46.112 45.100 0.019 0.000 0.784 304 G HN 1.990 nan 8.290 nan 0.000 0.542 305 G N -2.490 106.344 108.800 0.057 0.000 2.340 305 G HA2 0.132 4.092 3.960 -0.000 0.000 0.527 305 G HA3 0.132 4.092 3.960 -0.000 0.000 0.527 305 G C -0.835 174.101 174.900 0.060 0.000 1.381 305 G CA -0.542 44.583 45.100 0.041 0.000 1.001 305 G HN 0.391 nan 8.290 nan 0.000 0.626 306 c N 2.443 121.016 118.600 -0.046 0.000 2.401 306 c HA 0.730 5.300 4.570 -0.000 0.000 0.365 306 c C -1.281 172.748 174.090 -0.103 0.000 1.250 306 c CA -0.769 55.478 56.329 -0.137 0.000 2.131 306 c CB 0.940 43.239 42.510 -0.352 0.000 2.445 306 c HN 0.678 nan 8.230 nan 0.000 0.550 307 P HA 0.145 nan 4.420 nan 0.000 0.271 307 P C -1.093 176.140 177.300 -0.112 0.000 1.218 307 P CA 0.060 62.977 63.100 -0.305 0.000 0.780 307 P CB 0.481 31.669 31.700 -0.852 0.000 0.901 308 K N 2.448 122.836 120.400 -0.020 0.000 2.276 308 K HA 0.328 4.648 4.320 -0.000 0.000 0.285 308 K C 0.501 177.045 176.600 -0.092 0.000 1.062 308 K CA -0.443 55.848 56.287 0.006 0.000 0.918 308 K CB 0.656 33.209 32.500 0.088 0.000 1.055 308 K HN 0.511 nan 8.250 nan 0.000 0.477 309 M N 2.732 122.212 119.600 -0.201 0.000 2.217 309 M HA 0.247 4.727 4.480 -0.000 0.000 0.354 309 M C 0.369 176.333 176.300 -0.560 0.000 1.225 309 M CA 1.088 55.967 55.300 -0.702 0.000 1.137 309 M CB 0.390 32.588 32.600 -0.671 0.000 1.576 309 M HN 0.901 nan 8.290 nan 0.000 0.461 310 G N 2.363 110.789 108.800 -0.623 0.000 2.384 310 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.204 310 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.204 310 G C -0.067 174.547 174.900 -0.478 0.000 1.237 310 G CA 0.221 44.976 45.100 -0.575 0.000 1.060 310 G HN 0.889 nan 8.290 nan 0.000 0.514 311 H N -0.336 118.187 119.070 -0.912 0.000 2.353 311 H HA -0.055 4.501 4.556 0.000 0.000 0.298 311 H C 2.011 176.995 175.328 -0.573 0.000 1.103 311 H CA 2.881 58.472 56.048 -0.761 0.000 1.293 311 H CB -0.209 28.966 29.762 -0.978 0.000 1.372 311 H HN 0.439 nan 8.280 nan 0.000 0.501 312 Y N -0.780 119.474 120.300 -0.078 0.000 2.537 312 Y HA 0.315 4.865 4.550 -0.000 0.000 0.303 312 Y C 1.974 177.860 175.900 -0.025 0.000 1.176 312 Y CA 0.114 58.187 58.100 -0.045 0.000 1.273 312 Y CB -0.054 38.409 38.460 0.006 0.000 1.110 312 Y HN 0.289 nan 8.280 nan 0.000 0.518 313 A N 0.542 123.386 122.820 0.040 0.000 1.972 313 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 313 A C 1.888 179.600 177.584 0.213 0.000 1.169 313 A CA 1.845 53.966 52.037 0.140 0.000 0.635 313 A CB -0.499 18.602 19.000 0.168 0.000 0.810 313 A HN 0.553 nan 8.150 nan 0.000 0.446 314 D N 0.044 120.544 120.400 0.167 0.000 2.403 314 D HA -0.162 4.478 4.640 -0.000 0.000 0.227 314 D C 1.245 177.506 176.300 -0.066 0.000 0.995 314 D CA 0.886 54.880 54.000 -0.010 0.000 0.928 314 D CB -0.693 40.102 40.800 -0.008 0.000 0.887 314 D HN 0.639 nan 8.370 nan 0.000 0.529 315 Q N -0.985 118.840 119.800 0.042 0.000 2.322 315 Q HA 0.016 4.356 4.340 -0.000 0.000 0.203 315 Q C -0.492 175.549 176.000 0.069 0.000 0.923 315 Q CA -0.275 55.554 55.803 0.044 0.000 0.949 315 Q CB -0.036 28.755 28.738 0.088 0.000 1.039 315 Q HN 0.358 nan 8.270 nan 0.000 0.496 316 Y N 1.663 121.909 120.300 -0.089 0.000 2.336 316 Y HA 0.083 4.633 4.550 0.000 0.000 0.335 316 Y C 0.792 176.634 175.900 -0.097 0.000 1.046 316 Y CA -0.671 57.387 58.100 -0.070 0.000 1.198 316 Y CB 0.681 39.110 38.460 -0.051 0.000 1.182 316 Y HN -0.145 nan 8.280 nan 0.000 0.502 317 K N 2.701 122.859 120.400 -0.404 0.000 2.034 317 K HA -0.229 4.091 4.320 -0.000 0.000 0.214 317 K C 0.535 176.877 176.600 -0.429 0.000 1.051 317 K CA 2.394 58.461 56.287 -0.366 0.000 0.931 317 K CB 0.022 32.334 32.500 -0.314 0.000 0.715 317 K HN 0.597 nan 8.250 nan 0.000 0.446 318 E N 0.690 120.449 120.200 -0.735 0.000 2.335 318 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 318 E C 0.935 177.474 176.600 -0.101 0.000 1.077 318 E CA 0.040 56.208 56.400 -0.387 0.000 1.010 318 E CB 0.238 29.765 29.700 -0.288 0.000 1.141 318 E HN 0.314 nan 8.360 nan 0.000 0.452 319 K N -0.122 120.237 120.400 -0.070 0.000 2.127 319 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 319 K C 1.274 177.942 176.600 0.113 0.000 1.047 319 K CA 1.966 58.322 56.287 0.115 0.000 0.927 319 K CB -0.356 31.895 32.500 -0.415 0.000 0.716 319 K HN 0.156 nan 8.250 nan 0.000 0.450 320 T N -1.955 112.566 114.554 -0.055 0.000 3.296 320 T HA 0.185 4.535 4.350 -0.000 0.000 0.285 320 T C 1.291 176.007 174.700 0.025 0.000 1.014 320 T CA -0.112 61.964 62.100 -0.040 0.000 0.920 320 T CB 0.558 69.254 68.868 -0.286 0.000 1.143 320 T HN 0.306 nan 8.240 nan 0.000 0.522 321 S N 0.834 116.562 115.700 0.046 0.000 2.442 321 S HA 0.386 4.856 4.470 -0.000 0.000 0.236 321 S C 0.968 175.624 174.600 0.093 0.000 1.007 321 S CA 0.247 58.476 58.200 0.047 0.000 0.965 321 S CB -0.264 62.952 63.200 0.026 0.000 0.773 321 S HN 1.064 nan 8.310 nan 0.000 0.504 322 A N 0.275 123.188 122.820 0.155 0.000 2.568 322 A HA 0.719 5.039 4.320 -0.000 0.000 0.291 322 A C -0.598 177.133 177.584 0.245 0.000 1.159 322 A CA -0.407 51.729 52.037 0.164 0.000 0.679 322 A CB 0.901 19.973 19.000 0.120 0.000 1.285 322 A HN 0.913 nan 8.150 nan 0.000 0.428 323 V N -1.992 118.030 119.914 0.179 0.000 2.850 323 V HA 0.737 4.857 4.120 -0.000 0.000 0.315 323 V C 0.376 176.526 176.094 0.092 0.000 1.064 323 V CA 0.068 62.448 62.300 0.134 0.000 0.979 323 V CB 0.836 32.694 31.823 0.059 0.000 1.039 323 V HN 1.118 nan 8.190 nan 0.000 0.452 324 E N -0.635 119.610 120.200 0.076 0.000 3.065 324 E HA -0.262 4.088 4.350 -0.000 0.000 0.277 324 E C 0.044 176.675 176.600 0.052 0.000 1.008 324 E CA 0.938 57.381 56.400 0.072 0.000 0.864 324 E CB -1.090 28.642 29.700 0.053 0.000 1.439 324 E HN 0.948 nan 8.360 nan 0.000 0.445 325 Q N 1.358 121.206 119.800 0.080 0.000 2.262 325 Q HA 0.042 4.382 4.340 -0.000 0.000 0.298 325 Q C 0.522 176.440 176.000 -0.137 0.000 1.083 325 Q CA 1.173 56.965 55.803 -0.019 0.000 0.962 325 Q CB 0.264 29.117 28.738 0.193 0.000 1.104 325 Q HN 0.250 nan 8.270 nan 0.000 0.376 326 T N -0.208 114.079 114.554 -0.445 0.000 2.888 326 T HA 0.746 5.095 4.350 -0.000 0.000 0.284 326 T C -0.651 173.473 174.700 -0.960 0.000 1.017 326 T CA -0.703 61.147 62.100 -0.417 0.000 1.022 326 T CB 0.793 69.507 68.868 -0.257 0.000 1.013 326 T HN 0.299 nan 8.240 nan 0.000 0.465 327 F N 0.569 120.201 119.950 -0.530 0.000 2.613 327 F HA 0.797 5.324 4.527 -0.000 0.000 0.314 327 F C -0.758 174.641 175.800 -0.668 0.000 1.075 327 F CA -1.701 56.002 58.000 -0.495 0.000 0.945 327 F CB 1.693 40.416 39.000 -0.461 0.000 1.310 327 F HN 0.588 nan 8.300 nan 0.000 0.467 328 F N 1.511 121.519 119.950 0.096 0.000 2.620 328 F HA 0.890 5.417 4.527 0.000 0.000 0.320 328 F C -0.421 175.128 175.800 -0.419 0.000 1.069 328 F CA -0.994 56.908 58.000 -0.162 0.000 0.953 328 F CB 2.397 41.172 39.000 -0.374 0.000 1.322 328 F HN 0.499 nan 8.300 nan 0.000 0.479 329 L N -0.666 120.490 121.223 -0.112 0.000 3.170 329 L HA 0.559 4.899 4.340 -0.000 0.000 0.286 329 L C -2.291 174.789 176.870 0.350 0.000 1.006 329 L CA -1.097 53.795 54.840 0.086 0.000 0.993 329 L CB 2.263 44.465 42.059 0.238 0.000 1.549 329 L HN 0.604 nan 8.230 nan 0.000 0.387 330 N N -0.106 118.804 118.700 0.351 0.000 2.352 330 N HA 0.647 5.387 4.740 -0.000 0.000 0.291 330 N C -0.954 174.611 175.510 0.092 0.000 1.040 330 N CA -0.506 52.705 53.050 0.267 0.000 0.864 330 N CB 2.301 40.983 38.487 0.326 0.000 1.440 330 N HN 0.897 nan 8.380 nan 0.000 0.483 331 T N -0.837 113.714 114.554 -0.006 0.000 2.810 331 T HA 0.513 4.863 4.350 -0.000 0.000 0.277 331 T C 0.993 175.720 174.700 0.045 0.000 0.973 331 T CA -0.830 61.213 62.100 -0.095 0.000 0.949 331 T CB 0.801 69.451 68.868 -0.364 0.000 1.075 331 T HN 0.336 nan 8.240 nan 0.000 0.537 332 G N -0.443 108.413 108.800 0.094 0.000 2.599 332 G HA2 0.378 4.338 3.960 -0.000 0.000 0.264 332 G HA3 0.378 4.338 3.960 -0.000 0.000 0.264 332 G C 0.212 175.282 174.900 0.284 0.000 1.200 332 G CA -0.615 44.585 45.100 0.167 0.000 0.896 332 G HN 0.755 nan 8.290 nan 0.000 0.536 333 E N -0.933 119.388 120.200 0.202 0.000 2.216 333 E HA 0.134 4.484 4.350 -0.000 0.000 0.192 333 E C 1.047 177.773 176.600 0.210 0.000 0.988 333 E CA 1.107 57.632 56.400 0.207 0.000 0.834 333 E CB 0.287 30.054 29.700 0.112 0.000 0.772 333 E HN 0.505 nan 8.360 nan 0.000 0.479 334 S N -3.386 112.310 115.700 -0.008 0.000 2.636 334 S HA 0.649 5.119 4.470 -0.000 0.000 0.266 334 S C 0.682 174.916 174.600 -0.610 0.000 1.147 334 S CA -0.775 57.206 58.200 -0.364 0.000 0.815 334 S CB 1.191 64.319 63.200 -0.120 0.000 1.119 334 S HN 0.323 nan 8.310 nan 0.000 0.470 335 G N 2.096 110.531 108.800 -0.608 0.000 3.487 335 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.295 335 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.295 335 G C 0.373 175.055 174.900 -0.363 0.000 1.454 335 G CA 1.256 46.147 45.100 -0.350 0.000 1.039 335 G HN 1.469 nan 8.290 nan 0.000 0.624 336 D N 0.219 120.501 120.400 -0.197 0.000 2.407 336 D HA 0.220 4.860 4.640 -0.000 0.000 0.208 336 D C 1.069 177.509 176.300 0.233 0.000 1.083 336 D CA 0.766 54.806 54.000 0.067 0.000 0.844 336 D CB -0.117 40.755 40.800 0.120 0.000 0.967 336 D HN 1.025 nan 8.370 nan 0.000 0.506 337 Y N 0.709 121.084 120.300 0.125 0.000 4.409 337 Y HA -0.267 4.283 4.550 -0.000 0.000 0.228 337 Y C 0.322 176.091 175.900 -0.218 0.000 1.108 337 Y CA 0.759 58.909 58.100 0.083 0.000 1.955 337 Y CB -2.909 35.726 38.460 0.293 0.000 1.615 337 Y HN 0.130 nan 8.280 nan 0.000 0.665 338 T N -1.830 112.590 114.554 -0.224 0.000 2.817 338 T HA 0.590 4.940 4.350 -0.000 0.000 0.293 338 T C 0.214 174.664 174.700 -0.418 0.000 0.964 338 T CA -0.073 61.614 62.100 -0.688 0.000 1.085 338 T CB 2.201 70.700 68.868 -0.616 0.000 0.921 338 T HN 0.505 nan 8.240 nan 0.000 0.502 339 S N 2.957 118.296 115.700 -0.601 0.000 2.549 339 S HA 0.648 5.118 4.470 -0.000 0.000 0.280 339 S C -1.526 172.876 174.600 -0.330 0.000 1.109 339 S CA -0.912 57.192 58.200 -0.159 0.000 0.905 339 S CB 1.267 64.468 63.200 0.001 0.000 1.081 339 S HN 0.783 nan 8.310 nan 0.000 0.477 340 W N 2.404 123.751 121.300 0.078 0.000 2.706 340 W HA 0.522 5.182 4.660 -0.000 0.000 0.346 340 W C 0.223 176.735 176.519 -0.011 0.000 1.071 340 W CA -0.865 56.481 57.345 0.002 0.000 1.206 340 W CB 2.181 31.610 29.460 -0.051 0.000 1.413 340 W HN 0.686 nan 8.180 nan 0.000 0.542 341 R N 1.872 122.434 120.500 0.103 0.000 2.514 341 R HA 0.494 4.834 4.340 -0.000 0.000 0.301 341 R C -1.719 174.549 176.300 -0.054 0.000 0.962 341 R CA -0.324 55.859 56.100 0.139 0.000 0.882 341 R CB 1.192 31.659 30.300 0.278 0.000 1.143 341 R HN 0.444 nan 8.270 nan 0.000 0.452 342 Y N 1.635 122.076 120.300 0.235 0.000 2.512 342 Y HA 0.403 4.953 4.550 0.000 0.000 0.348 342 Y C -0.051 175.790 175.900 -0.098 0.000 0.990 342 Y CA -0.948 57.270 58.100 0.197 0.000 1.033 342 Y CB 1.879 40.386 38.460 0.079 0.000 1.259 342 Y HN 0.427 nan 8.280 nan 0.000 0.461 343 R N 1.297 121.801 120.500 0.008 0.000 2.428 343 R HA 0.796 5.136 4.340 -0.000 0.000 0.294 343 R C -1.896 174.407 176.300 0.006 0.000 1.000 343 R CA -0.534 55.428 56.100 -0.230 0.000 0.960 343 R CB 1.065 31.173 30.300 -0.319 0.000 1.076 343 R HN 0.576 nan 8.270 nan 0.000 0.475 344 V N 3.587 123.483 119.914 -0.029 0.000 2.462 344 V HA 0.252 4.372 4.120 -0.000 0.000 0.288 344 V C -0.869 175.238 176.094 0.023 0.000 1.020 344 V CA -0.610 61.706 62.300 0.028 0.000 0.857 344 V CB 1.781 33.620 31.823 0.027 0.000 1.013 344 V HN 0.884 nan 8.190 nan 0.000 0.431 345 S N 5.922 121.647 115.700 0.042 0.000 2.578 345 S HA 0.776 5.246 4.470 -0.000 0.000 0.283 345 S C -0.374 174.258 174.600 0.054 0.000 1.195 345 S CA -0.541 57.675 58.200 0.026 0.000 1.050 345 S CB 1.718 64.924 63.200 0.011 0.000 1.012 345 S HN 0.552 nan 8.310 nan 0.000 0.511 346 I N 1.790 122.386 120.570 0.043 0.000 2.563 346 I HA 0.199 4.369 4.170 -0.000 0.000 0.285 346 I C -0.622 175.494 176.117 -0.003 0.000 1.123 346 I CA -0.182 61.153 61.300 0.059 0.000 1.059 346 I CB 2.178 40.270 38.000 0.152 0.000 1.229 346 I HN 0.482 nan 8.210 nan 0.000 0.442 347 T N 6.538 121.061 114.554 -0.053 0.000 2.837 347 T HA 0.549 4.899 4.350 -0.000 0.000 0.285 347 T C 0.251 174.899 174.700 -0.087 0.000 0.984 347 T CA -0.255 61.773 62.100 -0.120 0.000 1.049 347 T CB 0.962 69.763 68.868 -0.111 0.000 0.947 347 T HN 0.260 nan 8.240 nan 0.000 0.472 348 L N 1.927 123.091 121.223 -0.098 0.000 2.490 348 L HA 0.796 5.136 4.340 -0.000 0.000 0.245 348 L C 0.611 177.443 176.870 -0.064 0.000 1.185 348 L CA -0.546 54.266 54.840 -0.047 0.000 0.813 348 L CB 0.601 42.676 42.059 0.027 0.000 1.233 348 L HN 0.744 nan 8.230 nan 0.000 0.489 349 A N -1.005 121.780 122.820 -0.058 0.000 2.534 349 A HA 0.858 5.178 4.320 -0.000 0.000 0.300 349 A C -0.278 177.290 177.584 -0.027 0.000 1.223 349 A CA 0.023 52.032 52.037 -0.047 0.000 0.666 349 A CB 0.902 19.866 19.000 -0.061 0.000 1.316 349 A HN 1.051 nan 8.150 nan 0.000 0.468 350 G N -1.313 107.479 108.800 -0.012 0.000 2.472 350 G HA2 0.240 4.200 3.960 -0.000 0.000 0.205 350 G HA3 0.240 4.200 3.960 -0.000 0.000 0.205 350 G C 0.735 175.647 174.900 0.020 0.000 1.270 350 G CA 0.762 45.868 45.100 0.010 0.000 0.974 350 G HN 1.871 nan 8.290 nan 0.000 0.542 351 S N -1.415 114.307 115.700 0.036 0.000 3.148 351 S HA 0.487 4.957 4.470 -0.000 0.000 0.246 351 S C 1.292 175.920 174.600 0.047 0.000 1.041 351 S CA 1.555 59.777 58.200 0.036 0.000 0.813 351 S CB -0.219 63.002 63.200 0.035 0.000 0.813 351 S HN 1.879 nan 8.310 nan 0.000 0.546 352 G N 1.851 110.688 108.800 0.062 0.000 2.420 352 G HA2 0.484 4.444 3.960 -0.000 0.000 0.284 352 G HA3 0.484 4.444 3.960 -0.000 0.000 0.284 352 G C -1.089 173.863 174.900 0.086 0.000 1.177 352 G CA -0.467 44.675 45.100 0.070 0.000 0.841 352 G HN 0.352 nan 8.290 nan 0.000 0.527 353 K N 0.990 121.438 120.400 0.080 0.000 2.276 353 K HA 0.543 4.863 4.320 -0.000 0.000 0.285 353 K C 0.281 176.944 176.600 0.105 0.000 1.062 353 K CA -0.230 56.112 56.287 0.091 0.000 0.918 353 K CB 1.680 34.223 32.500 0.073 0.000 1.055 353 K HN 0.519 nan 8.250 nan 0.000 0.477 354 A N 3.599 126.505 122.820 0.142 0.000 2.858 354 A HA 0.589 4.909 4.320 -0.000 0.000 0.232 354 A C -0.703 176.956 177.584 0.125 0.000 1.258 354 A CA -0.767 51.370 52.037 0.168 0.000 0.909 354 A CB 0.912 20.114 19.000 0.336 0.000 1.491 354 A HN 0.745 nan 8.150 nan 0.000 0.472 355 N N -1.641 117.130 118.700 0.119 0.000 2.367 355 N HA 0.592 5.332 4.740 -0.000 0.000 0.278 355 N C -0.663 174.871 175.510 0.040 0.000 1.117 355 N CA 0.285 53.362 53.050 0.045 0.000 0.867 355 N CB 2.338 40.805 38.487 -0.032 0.000 1.649 355 N HN 1.337 nan 8.380 nan 0.000 0.479 356 G N 0.419 109.221 108.800 0.003 0.000 2.320 356 G HA2 0.202 4.162 3.960 -0.000 0.000 0.297 356 G HA3 0.202 4.162 3.960 -0.000 0.000 0.297 356 G C -1.942 172.995 174.900 0.061 0.000 1.344 356 G CA -0.734 44.356 45.100 -0.017 0.000 0.851 356 G HN 0.217 nan 8.290 nan 0.000 0.567 357 Y N -0.679 119.636 120.300 0.025 0.000 2.457 357 Y HA 0.521 5.071 4.550 -0.000 0.000 0.341 357 Y C 1.076 177.018 175.900 0.070 0.000 1.240 357 Y CA -0.680 57.424 58.100 0.008 0.000 1.437 357 Y CB 0.894 39.343 38.460 -0.017 0.000 1.328 357 Y HN 0.341 nan 8.280 nan 0.000 0.588 358 L N 3.987 125.327 121.223 0.195 0.000 2.529 358 L HA 0.277 4.617 4.340 -0.000 0.000 0.246 358 L C -0.143 176.719 176.870 -0.013 0.000 1.394 358 L CA -0.307 54.571 54.840 0.063 0.000 0.906 358 L CB 0.260 42.420 42.059 0.168 0.000 1.170 358 L HN 0.576 nan 8.230 nan 0.000 0.501 359 K N 0.698 121.046 120.400 -0.086 0.000 2.140 359 K HA 0.736 5.056 4.320 -0.000 0.000 0.237 359 K C -0.738 175.837 176.600 -0.041 0.000 1.045 359 K CA -0.641 55.618 56.287 -0.047 0.000 0.896 359 K CB 1.715 34.191 32.500 -0.040 0.000 1.122 359 K HN 0.057 nan 8.250 nan 0.000 0.503 360 V N 0.083 120.029 119.914 0.054 0.000 3.036 360 V HA 0.192 4.312 4.120 -0.000 0.000 0.288 360 V C -0.868 175.276 176.094 0.083 0.000 1.407 360 V CA -1.001 61.348 62.300 0.081 0.000 0.983 360 V CB 2.107 33.979 31.823 0.081 0.000 1.128 360 V HN 0.923 nan 8.190 nan 0.000 0.439 361 T N 3.708 118.279 114.554 0.028 0.000 2.858 361 T HA 0.910 5.260 4.350 -0.000 0.000 0.285 361 T C -1.093 173.554 174.700 -0.089 0.000 1.052 361 T CA -0.767 61.340 62.100 0.011 0.000 1.009 361 T CB 1.829 70.718 68.868 0.034 0.000 1.241 361 T HN 0.529 nan 8.240 nan 0.000 0.542 362 L N 0.703 121.875 121.223 -0.083 0.000 2.482 362 L HA 0.551 4.891 4.340 -0.000 0.000 0.263 362 L C 0.668 177.496 176.870 -0.070 0.000 0.957 362 L CA -0.948 53.804 54.840 -0.146 0.000 0.836 362 L CB 2.455 44.364 42.059 -0.251 0.000 1.324 362 L HN 0.467 nan 8.230 nan 0.000 0.406 363 R N 1.485 121.925 120.500 -0.099 0.000 2.195 363 R HA 0.255 4.595 4.340 -0.000 0.000 0.197 363 R C 1.426 177.683 176.300 -0.072 0.000 0.990 363 R CA 0.753 56.825 56.100 -0.047 0.000 1.048 363 R CB 0.525 30.803 30.300 -0.037 0.000 0.997 363 R HN 1.031 nan 8.270 nan 0.000 0.502 364 G N 0.739 109.447 108.800 -0.153 0.000 4.862 364 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.344 364 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.344 364 G C 0.882 175.709 174.900 -0.122 0.000 1.365 364 G CA 1.645 46.626 45.100 -0.198 0.000 1.066 364 G HN 0.436 nan 8.290 nan 0.000 0.808 365 S N -2.211 113.436 115.700 -0.088 0.000 5.037 365 S HA 0.047 4.517 4.470 -0.000 0.000 0.158 365 S C 1.323 175.910 174.600 -0.022 0.000 1.095 365 S CA 0.652 58.823 58.200 -0.047 0.000 1.338 365 S CB -0.559 62.607 63.200 -0.056 0.000 1.762 365 S HN 0.454 nan 8.310 nan 0.000 0.498 366 N N 1.793 120.472 118.700 -0.035 0.000 2.109 366 N HA 0.185 4.925 4.740 -0.000 0.000 0.188 366 N C 0.921 176.490 175.510 0.098 0.000 1.034 366 N CA 1.779 54.839 53.050 0.017 0.000 0.846 366 N CB -0.200 38.281 38.487 -0.010 0.000 1.010 366 N HN 0.564 nan 8.380 nan 0.000 0.425 367 G N -0.485 108.430 108.800 0.192 0.000 2.976 367 G HA2 0.393 4.353 3.960 -0.000 0.000 0.276 367 G HA3 0.393 4.353 3.960 -0.000 0.000 0.276 367 G C -1.614 173.426 174.900 0.233 0.000 1.207 367 G CA -0.398 44.845 45.100 0.239 0.000 0.803 367 G HN 0.328 nan 8.290 nan 0.000 0.572 368 N N -0.601 118.231 118.700 0.219 0.000 2.242 368 N HA 0.503 5.243 4.740 -0.000 0.000 0.292 368 N C 0.284 175.896 175.510 0.170 0.000 1.125 368 N CA 0.001 53.156 53.050 0.175 0.000 0.783 368 N CB 1.813 40.338 38.487 0.062 0.000 1.558 368 N HN 0.648 nan 8.380 nan 0.000 0.472 369 S N 1.424 117.253 115.700 0.214 0.000 2.118 369 S HA 0.424 4.894 4.470 -0.000 0.000 0.175 369 S C 0.066 174.758 174.600 0.154 0.000 1.365 369 S CA 0.482 58.845 58.200 0.272 0.000 1.837 369 S CB -0.070 63.277 63.200 0.246 0.000 0.537 369 S HN 0.623 nan 8.310 nan 0.000 0.374 370 K N -0.590 119.993 120.400 0.305 0.000 2.283 370 K HA 0.482 4.802 4.320 -0.000 0.000 0.257 370 K C -0.891 175.859 176.600 0.250 0.000 1.066 370 K CA -0.761 55.636 56.287 0.183 0.000 0.891 370 K CB 0.673 33.217 32.500 0.073 0.000 1.438 370 K HN 0.419 nan 8.250 nan 0.000 0.464 371 Q N 0.504 120.355 119.800 0.085 0.000 2.354 371 Q HA 0.209 4.549 4.340 -0.000 0.000 0.244 371 Q C -0.975 175.060 176.000 0.059 0.000 0.969 371 Q CA 0.359 56.213 55.803 0.084 0.000 0.885 371 Q CB 0.638 29.367 28.738 -0.016 0.000 1.241 371 Q HN 0.475 nan 8.270 nan 0.000 0.461 372 Y N 0.383 120.657 120.300 -0.042 0.000 2.541 372 Y HA 0.081 4.631 4.550 -0.000 0.000 0.350 372 Y C -0.006 175.867 175.900 -0.045 0.000 1.075 372 Y CA -0.485 57.595 58.100 -0.034 0.000 1.302 372 Y CB 1.038 39.494 38.460 -0.007 0.000 1.094 372 Y HN 0.549 nan 8.280 nan 0.000 0.579 373 E N 4.029 124.204 120.200 -0.042 0.000 2.341 373 E HA 0.005 4.355 4.350 -0.000 0.000 0.256 373 E C 0.352 176.980 176.600 0.046 0.000 1.125 373 E CA 0.162 56.530 56.400 -0.054 0.000 0.939 373 E CB 0.431 30.001 29.700 -0.217 0.000 0.991 373 E HN 0.594 nan 8.360 nan 0.000 0.458 374 I N 4.916 125.553 120.570 0.112 0.000 3.226 374 I HA 0.090 4.260 4.170 -0.000 0.000 0.277 374 I C 0.304 176.573 176.117 0.252 0.000 1.243 374 I CA 0.634 62.024 61.300 0.149 0.000 1.459 374 I CB -0.811 37.276 38.000 0.144 0.000 1.093 374 I HN 0.402 nan 8.210 nan 0.000 0.453 375 F N 1.918 121.869 119.950 0.002 0.000 2.669 375 F HA 0.355 4.881 4.527 -0.000 0.000 0.315 375 F C -0.992 174.816 175.800 0.012 0.000 1.109 375 F CA -1.617 56.359 58.000 -0.040 0.000 1.028 375 F CB 1.176 40.102 39.000 -0.122 0.000 1.287 375 F HN -0.045 nan 8.300 nan 0.000 0.452 376 K N 3.955 124.081 120.400 -0.456 0.000 2.376 376 K HA 0.971 5.291 4.320 -0.000 0.000 0.257 376 K C -0.412 175.659 176.600 -0.882 0.000 0.939 376 K CA -0.552 55.487 56.287 -0.413 0.000 0.809 376 K CB 2.345 34.829 32.500 -0.027 0.000 1.121 376 K HN 1.032 nan 8.250 nan 0.000 0.425 377 G N 0.831 109.237 108.800 -0.656 0.000 2.351 377 G HA2 0.072 4.032 3.960 -0.000 0.000 0.279 377 G HA3 0.072 4.032 3.960 -0.000 0.000 0.279 377 G C -1.308 173.439 174.900 -0.255 0.000 1.297 377 G CA -0.471 44.316 45.100 -0.522 0.000 0.886 377 G HN 0.821 nan 8.290 nan 0.000 0.493 378 S N -0.333 115.295 115.700 -0.120 0.000 2.531 378 S HA 0.481 4.951 4.470 -0.000 0.000 0.279 378 S C 0.576 175.261 174.600 0.141 0.000 1.305 378 S CA -0.321 57.897 58.200 0.031 0.000 1.058 378 S CB 0.538 63.778 63.200 0.067 0.000 0.899 378 S HN 0.850 nan 8.310 nan 0.000 0.493 379 L N 3.319 124.640 121.223 0.165 0.000 3.108 379 L HA 0.233 4.573 4.340 -0.000 0.000 0.251 379 L C 0.857 177.847 176.870 0.199 0.000 1.315 379 L CA -0.659 54.319 54.840 0.230 0.000 1.048 379 L CB -0.505 41.650 42.059 0.159 0.000 1.432 379 L HN 0.827 nan 8.230 nan 0.000 0.543 380 Q N -0.039 119.884 119.800 0.205 0.000 2.333 380 Q HA 0.142 4.482 4.340 -0.000 0.000 0.299 380 Q C -2.381 173.670 176.000 0.084 0.000 1.067 380 Q CA -1.403 54.477 55.803 0.128 0.000 0.943 380 Q CB -0.359 28.448 28.738 0.116 0.000 1.233 380 Q HN 0.061 nan 8.270 nan 0.000 0.401 381 P HA -0.039 nan 4.420 nan 0.000 0.269 381 P C -1.042 176.245 177.300 -0.022 0.000 1.215 381 P CA 0.102 63.208 63.100 0.010 0.000 0.780 381 P CB 0.259 31.966 31.700 0.010 0.000 0.898 382 D N -0.108 120.265 120.400 -0.045 0.000 3.061 382 D HA -0.154 4.486 4.640 -0.000 0.000 0.203 382 D C 0.558 176.793 176.300 -0.108 0.000 1.245 382 D CA 1.090 55.046 54.000 -0.074 0.000 0.812 382 D CB -0.570 40.198 40.800 -0.054 0.000 0.857 382 D HN 0.353 nan 8.370 nan 0.000 0.387 383 S N -0.320 115.267 115.700 -0.189 0.000 3.896 383 S HA 0.791 5.261 4.470 -0.000 0.000 0.187 383 S C 0.169 174.527 174.600 -0.403 0.000 1.007 383 S CA 0.258 58.277 58.200 -0.302 0.000 1.499 383 S CB 1.573 64.536 63.200 -0.396 0.000 0.986 383 S HN 0.888 nan 8.310 nan 0.000 0.827 384 S N -0.954 114.291 115.700 -0.757 0.000 2.769 384 S HA 0.437 4.907 4.470 -0.000 0.000 0.283 384 S C -2.154 171.971 174.600 -0.793 0.000 0.936 384 S CA -1.027 56.825 58.200 -0.579 0.000 0.893 384 S CB -0.516 62.508 63.200 -0.292 0.000 1.125 384 S HN 0.837 nan 8.310 nan 0.000 0.464 385 Y N 1.002 121.175 120.300 -0.211 0.000 2.323 385 Y HA 0.374 4.924 4.550 -0.000 0.000 0.333 385 Y C 0.327 176.073 175.900 -0.256 0.000 1.173 385 Y CA -0.620 57.246 58.100 -0.390 0.000 1.342 385 Y CB 1.544 39.645 38.460 -0.598 0.000 1.168 385 Y HN 0.997 nan 8.280 nan 0.000 0.464 386 T N 0.111 114.621 114.554 -0.073 0.000 2.927 386 T HA 0.822 5.172 4.350 -0.000 0.000 0.281 386 T C -0.898 173.758 174.700 -0.073 0.000 0.998 386 T CA -0.799 61.266 62.100 -0.059 0.000 1.019 386 T CB 2.550 71.380 68.868 -0.064 0.000 1.061 386 T HN 0.402 nan 8.240 nan 0.000 0.518 387 L N 0.872 122.054 121.223 -0.068 0.000 2.705 387 L HA 0.377 4.717 4.340 -0.000 0.000 0.260 387 L C -1.808 174.985 176.870 -0.127 0.000 0.921 387 L CA -0.527 54.261 54.840 -0.085 0.000 0.948 387 L CB 2.058 44.107 42.059 -0.018 0.000 1.427 387 L HN 0.682 nan 8.230 nan 0.000 0.432 388 D N 3.418 123.677 120.400 -0.233 0.000 2.382 388 D HA 0.552 5.192 4.640 -0.000 0.000 0.245 388 D C -0.163 176.047 176.300 -0.150 0.000 1.120 388 D CA 0.402 54.206 54.000 -0.325 0.000 0.890 388 D CB 1.884 42.352 40.800 -0.553 0.000 1.201 388 D HN 0.468 nan 8.370 nan 0.000 0.433 389 V N -1.182 118.712 119.914 -0.034 0.000 3.181 389 V HA 0.583 4.703 4.120 -0.000 0.000 0.308 389 V C -1.398 174.843 176.094 0.246 0.000 1.214 389 V CA -0.955 61.436 62.300 0.153 0.000 1.053 389 V CB 2.938 34.957 31.823 0.325 0.000 1.069 389 V HN 0.281 nan 8.190 nan 0.000 0.441 390 D N 1.477 122.084 120.400 0.347 0.000 2.492 390 D HA 0.504 5.144 4.640 -0.000 0.000 0.248 390 D C -0.885 175.682 176.300 0.444 0.000 1.101 390 D CA -0.112 54.087 54.000 0.332 0.000 0.840 390 D CB 2.225 43.163 40.800 0.230 0.000 1.209 390 D HN 0.509 nan 8.370 nan 0.000 0.524 391 V N 3.779 123.991 119.914 0.496 0.000 2.304 391 V HA 0.063 4.183 4.120 -0.000 0.000 0.269 391 V C 1.257 177.697 176.094 0.577 0.000 1.036 391 V CA -0.718 61.908 62.300 0.544 0.000 0.840 391 V CB 0.547 32.646 31.823 0.460 0.000 1.036 391 V HN 0.386 nan 8.190 nan 0.000 0.466 392 N N 4.951 123.962 118.700 0.518 0.000 2.680 392 N HA -0.020 4.720 4.740 -0.000 0.000 0.197 392 N C -0.110 175.750 175.510 0.584 0.000 1.288 392 N CA 0.699 53.999 53.050 0.416 0.000 0.924 392 N CB -0.212 38.429 38.487 0.256 0.000 1.025 392 N HN 0.809 nan 8.380 nan 0.000 0.447 393 F N -2.752 117.414 119.950 0.359 0.000 2.817 393 F HA 0.483 5.010 4.527 -0.000 0.000 0.317 393 F C -1.425 174.431 175.800 0.093 0.000 1.168 393 F CA -1.456 56.723 58.000 0.299 0.000 0.911 393 F CB 1.077 40.157 39.000 0.134 0.000 1.337 393 F HN -0.287 nan 8.300 nan 0.000 0.464 394 I N 4.363 124.689 120.570 -0.407 0.000 2.297 394 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 394 I C 0.132 175.793 176.117 -0.759 0.000 1.033 394 I CA -0.730 60.034 61.300 -0.893 0.000 1.253 394 I CB 1.056 38.554 38.000 -0.836 0.000 1.396 394 I HN 0.799 nan 8.210 nan 0.000 0.476 395 I N 5.777 125.838 120.570 -0.848 0.000 2.522 395 I HA 0.562 4.732 4.170 -0.000 0.000 0.240 395 I C 1.205 177.110 176.117 -0.353 0.000 1.078 395 I CA 0.717 61.626 61.300 -0.652 0.000 1.422 395 I CB -0.486 37.090 38.000 -0.706 0.000 1.188 395 I HN 0.629 nan 8.210 nan 0.000 0.442 396 G N 1.934 110.543 108.800 -0.319 0.000 2.013 396 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.076 396 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.076 396 G C -1.002 173.807 174.900 -0.152 0.000 1.053 396 G CA -0.103 44.883 45.100 -0.189 0.000 1.230 396 G HN 0.676 nan 8.290 nan 0.000 0.431 397 K N 0.795 121.113 120.400 -0.136 0.000 2.323 397 K HA 0.784 5.104 4.320 -0.000 0.000 0.259 397 K C 0.779 177.161 176.600 -0.364 0.000 0.947 397 K CA -0.882 55.307 56.287 -0.164 0.000 0.819 397 K CB 2.305 34.902 32.500 0.161 0.000 1.109 397 K HN 0.419 nan 8.250 nan 0.000 0.429 398 I N 1.781 121.873 120.570 -0.796 0.000 2.473 398 I HA -0.259 3.911 4.170 -0.000 0.000 0.167 398 I C 0.751 176.717 176.117 -0.252 0.000 1.039 398 I CA 0.663 61.632 61.300 -0.552 0.000 1.354 398 I CB -0.413 37.226 38.000 -0.602 0.000 1.170 398 I HN 0.885 nan 8.210 nan 0.000 0.421 399 Q N 0.453 120.248 119.800 -0.008 0.000 2.436 399 Q HA -0.247 4.093 4.340 -0.000 0.000 0.264 399 Q C -0.669 175.145 176.000 -0.311 0.000 1.093 399 Q CA 0.867 56.783 55.803 0.188 0.000 0.994 399 Q CB -1.009 27.873 28.738 0.239 0.000 1.434 399 Q HN 0.580 nan 8.270 nan 0.000 0.520 400 E N -0.981 118.957 120.200 -0.436 0.000 4.071 400 E HA 0.160 4.510 4.350 -0.000 0.000 0.230 400 E C -0.226 176.146 176.600 -0.379 0.000 1.138 400 E CA 0.078 56.200 56.400 -0.464 0.000 1.388 400 E CB 0.929 30.516 29.700 -0.188 0.000 1.220 400 E HN 0.267 nan 8.360 nan 0.000 0.404 401 V N -1.403 118.186 119.914 -0.541 0.000 3.489 401 V HA 0.382 4.502 4.120 -0.000 0.000 0.297 401 V C 0.715 176.696 176.094 -0.188 0.000 1.071 401 V CA -0.154 61.915 62.300 -0.385 0.000 1.074 401 V CB 1.392 32.902 31.823 -0.522 0.000 1.188 401 V HN 0.118 nan 8.190 nan 0.000 0.458 402 K N -0.514 119.845 120.400 -0.068 0.000 2.585 402 K HA 0.350 4.670 4.320 -0.000 0.000 0.210 402 K C 0.051 176.762 176.600 0.185 0.000 1.504 402 K CA 0.200 56.515 56.287 0.046 0.000 1.029 402 K CB 0.001 32.527 32.500 0.044 0.000 1.332 402 K HN 0.764 nan 8.250 nan 0.000 0.569 403 F N 0.167 120.105 119.950 -0.020 0.000 2.183 403 F HA -0.350 4.177 4.527 -0.000 0.000 0.318 403 F C -0.315 175.547 175.800 0.103 0.000 0.134 403 F CA 1.196 59.217 58.000 0.036 0.000 0.912 403 F CB -0.823 38.197 39.000 0.034 0.000 4.135 403 F HN -0.138 nan 8.300 nan 0.000 0.137 404 V N -0.861 118.936 119.914 -0.195 0.000 2.115 404 V HA 0.308 4.428 4.120 -0.000 0.000 0.344 404 V C -1.413 174.627 176.094 -0.091 0.000 1.564 404 V CA -0.882 61.406 62.300 -0.020 0.000 0.889 404 V CB 0.328 32.156 31.823 0.008 0.000 1.226 404 V HN 1.775 nan 8.190 nan 0.000 0.228 405 W N 2.448 123.595 121.300 -0.255 0.000 3.298 405 W HA 0.763 5.423 4.660 -0.000 0.000 0.302 405 W C -1.625 174.859 176.519 -0.059 0.000 1.255 405 W CA -0.883 56.347 57.345 -0.192 0.000 1.196 405 W CB 1.299 30.596 29.460 -0.272 0.000 1.364 405 W HN 0.756 nan 8.180 nan 0.000 0.566 406 N N 1.233 119.865 118.700 -0.113 0.000 2.629 406 N HA 0.489 5.229 4.740 -0.000 0.000 0.279 406 N C -0.928 174.406 175.510 -0.293 0.000 1.344 406 N CA -0.956 51.941 53.050 -0.256 0.000 0.789 406 N CB 1.962 40.406 38.487 -0.070 0.000 1.508 406 N HN 0.138 nan 8.380 nan 0.000 0.516 407 K N -0.040 120.177 120.400 -0.305 0.000 2.118 407 K HA 0.466 4.786 4.320 -0.000 0.000 0.254 407 K C -0.280 176.165 176.600 -0.258 0.000 0.961 407 K CA -0.382 55.748 56.287 -0.262 0.000 0.876 407 K CB 1.863 34.222 32.500 -0.235 0.000 1.077 407 K HN 0.547 nan 8.250 nan 0.000 0.440 408 T N -0.202 114.231 114.554 -0.201 0.000 3.280 408 T HA 0.071 4.421 4.350 -0.000 0.000 0.256 408 T C 0.001 174.620 174.700 -0.134 0.000 0.995 408 T CA -0.016 61.960 62.100 -0.207 0.000 1.144 408 T CB 0.510 69.247 68.868 -0.219 0.000 1.140 408 T HN 0.282 nan 8.240 nan 0.000 0.423 409 V N 3.530 123.386 119.914 -0.096 0.000 2.567 409 V HA 0.340 4.460 4.120 -0.000 0.000 0.289 409 V C 0.865 176.919 176.094 -0.066 0.000 1.049 409 V CA -0.356 61.904 62.300 -0.067 0.000 0.969 409 V CB 1.462 33.260 31.823 -0.041 0.000 0.995 409 V HN 0.284 nan 8.190 nan 0.000 0.471 410 L N 5.250 126.438 121.223 -0.059 0.000 2.049 410 L HA 0.258 4.598 4.340 -0.000 0.000 0.203 410 L C 0.829 177.672 176.870 -0.046 0.000 1.074 410 L CA 1.462 56.264 54.840 -0.062 0.000 0.749 410 L CB -0.600 41.425 42.059 -0.056 0.000 0.907 410 L HN 0.841 nan 8.230 nan 0.000 0.439 411 N N -2.193 116.490 118.700 -0.029 0.000 2.284 411 N HA 0.445 5.185 4.740 -0.000 0.000 0.289 411 N C -0.533 174.976 175.510 -0.002 0.000 1.179 411 N CA -0.358 52.683 53.050 -0.015 0.000 0.774 411 N CB 1.710 40.188 38.487 -0.015 0.000 1.548 411 N HN -0.062 nan 8.380 nan 0.000 0.473 412 L N 1.084 122.312 121.223 0.010 0.000 4.368 412 L HA 0.396 4.736 4.340 -0.000 0.000 0.430 412 L C 0.129 177.014 176.870 0.024 0.000 1.098 412 L CA 0.899 55.749 54.840 0.017 0.000 1.557 412 L CB -0.651 41.422 42.059 0.023 0.000 1.638 412 L HN 0.649 nan 8.230 nan 0.000 0.622 413 S N -0.161 115.555 115.700 0.026 0.000 7.096 413 S HA 0.147 4.617 4.470 -0.000 0.000 0.057 413 S C -0.775 173.844 174.600 0.032 0.000 1.415 413 S CA 0.525 58.744 58.200 0.031 0.000 1.148 413 S CB -0.134 63.092 63.200 0.043 0.000 1.386 413 S HN 0.102 nan 8.310 nan 0.000 0.540 414 K N 1.516 121.945 120.400 0.049 0.000 3.029 414 K HA -0.040 4.280 4.320 -0.000 0.000 0.254 414 K C -3.060 173.599 176.600 0.099 0.000 1.224 414 K CA 0.457 56.777 56.287 0.056 0.000 0.743 414 K CB -1.295 31.218 32.500 0.022 0.000 1.570 414 K HN 0.444 nan 8.250 nan 0.000 0.510 415 P HA 0.024 nan 4.420 nan 0.000 0.277 415 P C -0.619 176.787 177.300 0.178 0.000 1.276 415 P CA -0.239 62.944 63.100 0.138 0.000 0.788 415 P CB 0.483 32.262 31.700 0.133 0.000 1.114 416 Q N 0.516 120.396 119.800 0.133 0.000 2.655 416 Q HA 0.184 4.524 4.340 -0.000 0.000 0.228 416 Q C 0.118 176.184 176.000 0.110 0.000 1.186 416 Q CA -0.360 55.522 55.803 0.133 0.000 1.004 416 Q CB 0.631 29.421 28.738 0.087 0.000 1.242 416 Q HN 0.296 nan 8.270 nan 0.000 0.558 417 L N 1.215 122.526 121.223 0.147 0.000 2.056 417 L HA 0.127 4.467 4.340 -0.000 0.000 0.202 417 L C 1.270 178.093 176.870 -0.079 0.000 1.086 417 L CA 2.328 57.171 54.840 0.005 0.000 0.758 417 L CB -0.655 41.319 42.059 -0.141 0.000 0.912 417 L HN 0.831 nan 8.230 nan 0.000 0.446 418 G N -0.885 107.852 108.800 -0.104 0.000 2.564 418 G HA2 0.011 3.971 3.960 -0.000 0.000 0.273 418 G HA3 0.011 3.971 3.960 -0.000 0.000 0.273 418 G C -0.208 174.488 174.900 -0.341 0.000 1.242 418 G CA 0.203 45.185 45.100 -0.197 0.000 0.951 418 G HN 1.326 nan 8.290 nan 0.000 0.564 419 A N -2.245 120.370 122.820 -0.342 0.000 2.522 419 A HA 0.837 5.157 4.320 -0.000 0.000 0.290 419 A C 0.725 178.192 177.584 -0.195 0.000 1.047 419 A CA 0.942 52.796 52.037 -0.306 0.000 0.935 419 A CB 0.919 19.605 19.000 -0.523 0.000 1.451 419 A HN 2.307 nan 8.150 nan 0.000 0.398 420 S N 1.801 117.430 115.700 -0.118 0.000 2.369 420 S HA -0.110 4.360 4.470 -0.000 0.000 0.225 420 S C 1.009 175.579 174.600 -0.051 0.000 1.043 420 S CA 1.995 60.151 58.200 -0.073 0.000 1.074 420 S CB -0.126 63.038 63.200 -0.060 0.000 0.962 420 S HN 0.783 nan 8.310 nan 0.000 0.433 421 R N -0.965 119.509 120.500 -0.045 0.000 2.740 421 R HA 0.582 4.922 4.340 -0.000 0.000 0.273 421 R C -1.354 174.962 176.300 0.027 0.000 0.998 421 R CA -0.475 55.627 56.100 0.004 0.000 0.900 421 R CB 1.609 31.908 30.300 -0.002 0.000 1.223 421 R HN 0.211 nan 8.270 nan 0.000 0.466 422 I N 1.751 122.397 120.570 0.127 0.000 2.782 422 I HA 0.136 4.305 4.170 -0.000 0.000 0.279 422 I C -0.362 175.907 176.117 0.254 0.000 1.247 422 I CA -0.441 60.969 61.300 0.184 0.000 1.062 422 I CB 1.792 39.901 38.000 0.182 0.000 1.421 422 I HN 0.523 nan 8.210 nan 0.000 0.558 423 T N 3.724 118.345 114.554 0.112 0.000 2.708 423 T HA 0.074 4.424 4.350 -0.000 0.000 0.271 423 T C 0.541 175.324 174.700 0.138 0.000 0.985 423 T CA 0.285 62.427 62.100 0.071 0.000 1.229 423 T CB 0.525 69.415 68.868 0.036 0.000 0.934 423 T HN 0.132 nan 8.240 nan 0.000 0.522 424 V N 3.509 123.534 119.914 0.184 0.000 3.441 424 V HA 0.520 4.640 4.120 -0.000 0.000 0.300 424 V C 0.196 176.431 176.094 0.235 0.000 1.062 424 V CA -0.321 62.113 62.300 0.223 0.000 1.064 424 V CB 1.797 33.793 31.823 0.288 0.000 1.197 424 V HN 0.926 nan 8.190 nan 0.000 0.451 425 Q N 0.053 120.044 119.800 0.319 0.000 2.686 425 Q HA 0.314 4.654 4.340 -0.000 0.000 0.266 425 Q C -1.454 174.882 176.000 0.559 0.000 0.965 425 Q CA -0.355 55.694 55.803 0.411 0.000 0.894 425 Q CB 1.768 30.744 28.738 0.396 0.000 1.583 425 Q HN 0.727 nan 8.270 nan 0.000 0.405 426 S N 0.296 116.275 115.700 0.465 0.000 2.654 426 S HA 0.696 5.166 4.470 -0.000 0.000 0.283 426 S C 0.621 175.308 174.600 0.144 0.000 1.180 426 S CA 0.413 58.804 58.200 0.320 0.000 1.021 426 S CB 1.154 64.502 63.200 0.247 0.000 1.018 426 S HN 0.738 nan 8.310 nan 0.000 0.532 427 G N 1.779 110.600 108.800 0.036 0.000 2.497 427 G HA2 0.187 4.147 3.960 -0.000 0.000 0.210 427 G HA3 0.187 4.147 3.960 -0.000 0.000 0.210 427 G C 1.580 176.417 174.900 -0.105 0.000 1.177 427 G CA 0.679 45.702 45.100 -0.128 0.000 0.822 427 G HN 0.924 nan 8.290 nan 0.000 0.550 428 A N 1.722 124.542 122.820 -0.001 0.000 1.894 428 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 428 A C 1.921 179.482 177.584 -0.039 0.000 1.237 428 A CA 3.014 55.047 52.037 -0.006 0.000 0.660 428 A CB -0.729 18.307 19.000 0.060 0.000 0.835 428 A HN 0.522 nan 8.150 nan 0.000 0.461 429 D N -5.075 115.311 120.400 -0.023 0.000 3.206 429 D HA 0.439 5.079 4.640 -0.000 0.000 0.267 429 D C 1.259 177.537 176.300 -0.038 0.000 1.506 429 D CA 0.858 54.845 54.000 -0.022 0.000 1.173 429 D CB -0.306 40.496 40.800 0.003 0.000 1.141 429 D HN 0.920 nan 8.370 nan 0.000 0.350 430 G N -0.858 107.939 108.800 -0.005 0.000 3.288 430 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.219 430 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.219 430 G C 0.014 174.938 174.900 0.041 0.000 0.944 430 G CA -0.035 45.070 45.100 0.008 0.000 0.854 430 G HN 0.247 nan 8.290 nan 0.000 0.632 431 T N 3.381 117.958 114.554 0.039 0.000 2.611 431 T HA 0.175 4.525 4.350 -0.000 0.000 0.232 431 T C 0.810 175.545 174.700 0.059 0.000 1.110 431 T CA 0.898 62.987 62.100 -0.019 0.000 1.902 431 T CB -0.142 68.743 68.868 0.028 0.000 1.097 431 T HN 0.534 nan 8.240 nan 0.000 0.498 432 E N 1.227 121.423 120.200 -0.006 0.000 2.451 432 E HA 0.085 4.435 4.350 -0.000 0.000 0.256 432 E C -0.085 176.454 176.600 -0.100 0.000 1.294 432 E CA -0.039 56.387 56.400 0.043 0.000 1.005 432 E CB 0.373 30.061 29.700 -0.019 0.000 0.990 432 E HN 0.672 nan 8.360 nan 0.000 0.505 433 Y N -1.291 118.892 120.300 -0.195 0.000 2.772 433 Y HA 0.075 4.625 4.550 -0.000 0.000 0.287 433 Y C -0.186 175.167 175.900 -0.912 0.000 0.985 433 Y CA -0.351 57.532 58.100 -0.361 0.000 1.207 433 Y CB 0.498 38.841 38.460 -0.196 0.000 1.425 433 Y HN 0.277 nan 8.280 nan 0.000 0.587 434 K N 1.365 121.340 120.400 -0.707 0.000 2.616 434 K HA -0.020 4.300 4.320 -0.000 0.000 0.276 434 K C -0.919 175.115 176.600 -0.944 0.000 0.979 434 K CA 0.929 56.677 56.287 -0.897 0.000 1.055 434 K CB -0.130 32.205 32.500 -0.274 0.000 0.826 434 K HN 0.077 nan 8.250 nan 0.000 0.490 435 F N -0.785 119.164 119.950 -0.002 0.000 2.593 435 F HA 0.458 4.985 4.527 -0.000 0.000 0.320 435 F C -0.311 175.479 175.800 -0.018 0.000 1.060 435 F CA -1.337 56.659 58.000 -0.007 0.000 0.940 435 F CB 1.372 40.354 39.000 -0.030 0.000 1.268 435 F HN 0.385 nan 8.300 nan 0.000 0.475 436 c N 0.996 119.707 118.600 0.186 0.000 2.345 436 c HA 0.673 5.243 4.570 -0.000 0.000 0.323 436 c C 0.943 175.078 174.090 0.076 0.000 1.276 436 c CA -0.783 55.599 56.329 0.088 0.000 1.543 436 c CB 0.564 43.108 42.510 0.057 0.000 2.211 436 c HN 1.092 nan 8.230 nan 0.000 0.493 437 G N 1.833 110.639 108.800 0.011 0.000 4.291 437 G HA2 0.268 4.228 3.960 -0.000 0.000 0.304 437 G HA3 0.268 4.228 3.960 -0.000 0.000 0.304 437 G C 0.448 175.332 174.900 -0.027 0.000 1.264 437 G CA 0.022 45.109 45.100 -0.022 0.000 1.039 437 G HN 0.903 nan 8.290 nan 0.000 0.578 438 S N 0.181 115.877 115.700 -0.006 0.000 2.887 438 S HA 0.403 4.873 4.470 -0.000 0.000 0.337 438 S C 0.846 175.442 174.600 -0.006 0.000 1.209 438 S CA 0.600 58.795 58.200 -0.008 0.000 1.186 438 S CB -0.019 63.182 63.200 0.001 0.000 0.925 438 S HN 1.648 nan 8.310 nan 0.000 0.522 439 G N 2.894 111.688 108.800 -0.011 0.000 2.441 439 G HA2 0.047 4.007 3.960 -0.000 0.000 0.233 439 G HA3 0.047 4.007 3.960 -0.000 0.000 0.233 439 G C -0.125 174.775 174.900 0.001 0.000 1.703 439 G CA -0.343 44.757 45.100 0.000 0.000 1.020 439 G HN 1.565 nan 8.290 nan 0.000 0.600 440 T N -0.680 113.874 114.554 -0.000 0.000 3.842 440 T HA 0.465 4.815 4.350 -0.000 0.000 0.267 440 T C 1.084 175.817 174.700 0.056 0.000 1.173 440 T CA 0.169 62.270 62.100 0.002 0.000 1.142 440 T CB -0.061 68.799 68.868 -0.012 0.000 1.191 440 T HN 1.814 nan 8.240 nan 0.000 0.895 441 V N 2.422 122.383 119.914 0.078 0.000 2.763 441 V HA 0.146 4.266 4.120 -0.000 0.000 0.306 441 V C 1.417 177.642 176.094 0.219 0.000 1.059 441 V CA -0.397 61.979 62.300 0.127 0.000 1.138 441 V CB 0.101 31.999 31.823 0.125 0.000 0.940 441 V HN 0.794 nan 8.190 nan 0.000 0.489 442 Q N 2.197 122.131 119.800 0.224 0.000 1.715 442 Q HA -0.057 4.283 4.340 -0.000 0.000 0.372 442 Q C 0.649 176.992 176.000 0.572 0.000 0.998 442 Q CA 2.045 58.034 55.803 0.310 0.000 0.894 442 Q CB -0.035 28.816 28.738 0.187 0.000 0.947 442 Q HN 0.981 nan 8.270 nan 0.000 0.407 443 D N -0.607 119.987 120.400 0.324 0.000 2.423 443 D HA 0.047 4.687 4.640 -0.000 0.000 0.235 443 D C -0.743 175.545 176.300 -0.021 0.000 1.011 443 D CA -0.443 53.560 54.000 0.006 0.000 0.963 443 D CB 1.021 41.566 40.800 -0.425 0.000 1.349 443 D HN 0.290 nan 8.370 nan 0.000 0.508 444 N N 1.191 119.733 118.700 -0.264 0.000 2.629 444 N HA -0.167 4.573 4.740 -0.000 0.000 0.278 444 N C -1.323 174.234 175.510 0.079 0.000 1.102 444 N CA 0.460 53.456 53.050 -0.090 0.000 0.759 444 N CB -0.588 37.812 38.487 -0.144 0.000 0.911 444 N HN 0.202 nan 8.380 nan 0.000 0.553 445 V N 0.714 120.757 119.914 0.215 0.000 3.130 445 V HA 0.315 4.435 4.120 -0.000 0.000 0.310 445 V C 0.452 176.682 176.094 0.226 0.000 1.158 445 V CA -0.742 61.680 62.300 0.204 0.000 1.029 445 V CB 2.152 34.110 31.823 0.226 0.000 1.057 445 V HN 0.206 nan 8.190 nan 0.000 0.436 446 E N 0.691 120.992 120.200 0.168 0.000 2.598 446 E HA 0.130 4.480 4.350 -0.000 0.000 0.233 446 E C 0.289 176.982 176.600 0.154 0.000 1.173 446 E CA -0.177 56.322 56.400 0.165 0.000 1.473 446 E CB 0.501 30.266 29.700 0.108 0.000 1.398 446 E HN 0.650 nan 8.360 nan 0.000 0.431 447 Q N 1.558 121.468 119.800 0.183 0.000 2.814 447 Q HA -0.093 4.247 4.340 -0.000 0.000 0.310 447 Q C -0.820 175.222 176.000 0.069 0.000 1.277 447 Q CA 0.213 56.081 55.803 0.109 0.000 1.082 447 Q CB -0.092 28.694 28.738 0.081 0.000 1.242 447 Q HN 0.021 nan 8.270 nan 0.000 0.464 448 S N 5.426 121.182 115.700 0.093 0.000 2.700 448 S HA 0.152 4.622 4.470 -0.000 0.000 0.321 448 S C 0.028 174.734 174.600 0.176 0.000 1.161 448 S CA -0.562 57.718 58.200 0.132 0.000 1.078 448 S CB 0.006 63.361 63.200 0.257 0.000 1.302 448 S HN 0.514 nan 8.310 nan 0.000 0.540 449 L N 3.350 124.563 121.223 -0.017 0.000 2.506 449 L HA 0.204 4.544 4.340 -0.000 0.000 0.281 449 L C -0.156 176.746 176.870 0.054 0.000 1.228 449 L CA 1.017 55.855 54.840 -0.004 0.000 0.850 449 L CB 0.048 42.032 42.059 -0.125 0.000 1.110 449 L HN 0.539 nan 8.230 nan 0.000 0.496 450 Y N 1.514 121.880 120.300 0.111 0.000 2.644 450 Y HA 0.410 4.960 4.550 -0.000 0.000 0.338 450 Y C -2.074 174.031 175.900 0.342 0.000 1.119 450 Y CA -2.122 56.114 58.100 0.227 0.000 1.060 450 Y CB 1.585 40.104 38.460 0.099 0.000 1.294 450 Y HN 0.453 nan 8.280 nan 0.000 0.472 451 P HA 0.012 nan 4.420 nan 0.000 0.266 451 P C -1.080 176.282 177.300 0.104 0.000 1.186 451 P CA 0.361 63.576 63.100 0.191 0.000 0.767 451 P CB 0.198 32.002 31.700 0.173 0.000 0.820 452 c N 0.000 118.596 118.600 -0.006 0.000 2.653 452 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 452 c CA 0.000 56.322 56.329 -0.012 0.000 1.963 452 c CB 0.000 42.518 42.510 0.013 0.000 2.134 452 c HN 0.000 nan 8.230 nan 0.000 0.568