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 2aqb_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRAVITGLGI VSSIGNNQQE VLASLREGRS GITFSQELKD SGMRSHVWGN DATA SEQUENCE VKLDTTGLID RKVVRFMSDA SIYAFLSMEQ AIADAGLSPE AYQNNPRVGL DATA SEQUENCE IAGSGGGSPR FQVFGADAMR GPRGLKAVGP YVVTKAMASG VSACLATPFK DATA SEQUENCE IHGVNYSISS ACATSAHCIG NAVEQIQLGK QDIVFAGGGE ELCWEMACEF DATA SEQUENCE DAMGALSTKY NDTPEKASRT YDAHRDGFVI AGGGGMVVVE ELEHALARGA DATA SEQUENCE HIYAEIVGYG ATSDGADMVA PSGEGAVRCM KMAMHGVDTP IDYLNSHGTS DATA SEQUENCE TPVGDVKELA AIREVFGDKS PAISATKAMT GHSLGAAGVQ EAIYSLLMLE DATA SEQUENCE HGFIAPSINI EELDEQAAGL NIVTETTDRE LTTVMSNSFG FGGTNATLVM DATA SEQUENCE RKL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.602 176.600 0.003 0.000 0.988 2 K CA 0.000 56.290 56.287 0.004 0.000 0.838 2 K CB 0.000 32.501 32.500 0.001 0.000 1.064 3 R N 0.922 121.421 120.500 -0.001 0.000 2.532 3 R HA 0.725 5.065 4.340 0.000 0.000 0.295 3 R C -0.896 175.395 176.300 -0.014 0.000 0.968 3 R CA -0.813 55.285 56.100 -0.003 0.000 0.916 3 R CB 1.813 32.112 30.300 -0.002 0.000 1.124 3 R HN 0.558 nan 8.270 nan 0.000 0.463 4 A N 2.453 125.261 122.820 -0.019 0.000 2.318 4 A HA 0.600 4.920 4.320 0.000 0.000 0.317 4 A C -0.364 177.198 177.584 -0.036 0.000 1.159 4 A CA -0.690 51.324 52.037 -0.037 0.000 0.799 4 A CB 1.060 20.030 19.000 -0.051 0.000 1.194 4 A HN 0.535 nan 8.150 nan 0.000 0.479 5 V N 0.294 120.183 119.914 -0.042 0.000 3.046 5 V HA 0.733 4.853 4.120 0.000 0.000 0.316 5 V C -0.564 175.508 176.094 -0.038 0.000 1.104 5 V CA -1.098 61.181 62.300 -0.035 0.000 1.006 5 V CB 1.716 33.518 31.823 -0.034 0.000 1.058 5 V HN 0.606 nan 8.190 nan 0.000 0.440 6 I N 3.154 123.719 120.570 -0.008 0.000 2.321 6 I HA 0.407 4.577 4.170 0.000 0.000 0.291 6 I C 1.137 177.328 176.117 0.122 0.000 0.998 6 I CA 0.182 61.494 61.300 0.020 0.000 1.227 6 I CB 1.034 39.035 38.000 0.002 0.000 1.368 6 I HN 1.043 nan 8.210 nan 0.000 0.466 7 T N 1.141 115.752 114.554 0.094 0.000 3.003 7 T HA 0.422 4.772 4.350 0.000 0.000 0.261 7 T C 0.608 175.449 174.700 0.236 0.000 1.003 7 T CA -0.207 61.963 62.100 0.117 0.000 0.917 7 T CB 0.688 69.571 68.868 0.026 0.000 1.084 7 T HN 0.699 nan 8.240 nan 0.000 0.522 8 G N 1.383 110.316 108.800 0.223 0.000 2.720 8 G HA2 0.598 4.558 3.960 0.000 0.000 0.295 8 G HA3 0.598 4.558 3.960 0.000 0.000 0.295 8 G C -1.961 172.967 174.900 0.046 0.000 1.437 8 G CA -1.020 44.208 45.100 0.213 0.000 0.886 8 G HN 0.591 nan 8.290 nan 0.000 0.509 9 L N -1.064 120.161 121.223 0.004 0.000 2.415 9 L HA 1.061 5.402 4.340 0.000 0.000 0.256 9 L C -0.022 176.815 176.870 -0.054 0.000 1.010 9 L CA -0.989 53.790 54.840 -0.102 0.000 0.826 9 L CB 1.949 43.848 42.059 -0.267 0.000 1.405 9 L HN 1.135 nan 8.230 nan 0.000 0.410 10 G N 0.675 109.432 108.800 -0.071 0.000 2.733 10 G HA2 0.752 4.713 3.960 0.000 0.000 0.297 10 G HA3 0.752 4.713 3.960 0.000 0.000 0.297 10 G C -2.104 172.764 174.900 -0.053 0.000 1.422 10 G CA -0.613 44.457 45.100 -0.049 0.000 0.942 10 G HN 0.967 nan 8.290 nan 0.000 0.510 11 I N 0.898 121.451 120.570 -0.029 0.000 2.722 11 I HA 0.569 4.740 4.170 0.000 0.000 0.292 11 I C -1.462 174.645 176.117 -0.017 0.000 1.267 11 I CA -0.925 60.356 61.300 -0.032 0.000 1.036 11 I CB 2.313 40.292 38.000 -0.034 0.000 1.281 11 I HN 0.335 nan 8.210 nan 0.000 0.423 12 V N 6.577 126.468 119.914 -0.039 0.000 2.357 12 V HA 0.562 4.682 4.120 0.000 0.000 0.281 12 V C -0.197 175.804 176.094 -0.155 0.000 1.015 12 V CA -0.255 61.998 62.300 -0.078 0.000 0.827 12 V CB 1.128 32.913 31.823 -0.063 0.000 1.018 12 V HN 0.802 nan 8.190 nan 0.000 0.432 13 S N 2.262 117.900 115.700 -0.103 0.000 2.704 13 S HA 0.469 4.939 4.470 0.000 0.000 0.296 13 S C 1.183 175.726 174.600 -0.096 0.000 1.138 13 S CA 0.083 58.228 58.200 -0.092 0.000 0.875 13 S CB 1.809 65.035 63.200 0.044 0.000 1.151 13 S HN 0.863 nan 8.310 nan 0.000 0.500 14 S N 0.447 116.097 115.700 -0.083 0.000 2.442 14 S HA -0.112 4.358 4.470 0.000 0.000 0.236 14 S C 1.474 176.050 174.600 -0.041 0.000 1.007 14 S CA 1.171 59.327 58.200 -0.073 0.000 0.965 14 S CB -1.152 62.016 63.200 -0.053 0.000 0.773 14 S HN 1.025 nan 8.310 nan 0.000 0.504 15 I N -2.572 117.981 120.570 -0.029 0.000 3.976 15 I HA 0.656 4.826 4.170 0.000 0.000 0.337 15 I C 0.602 176.704 176.117 -0.025 0.000 1.359 15 I CA -0.314 60.964 61.300 -0.038 0.000 1.098 15 I CB 0.279 38.230 38.000 -0.081 0.000 1.027 15 I HN 0.305 nan 8.210 nan 0.000 0.394 16 G N 1.066 109.857 108.800 -0.015 0.000 2.378 16 G HA2 0.057 4.017 3.960 0.000 0.000 0.302 16 G HA3 0.057 4.017 3.960 0.000 0.000 0.302 16 G C -0.859 174.037 174.900 -0.007 0.000 1.669 16 G CA -0.640 44.456 45.100 -0.007 0.000 0.920 16 G HN -0.007 nan 8.290 nan 0.000 0.697 17 N N 0.134 118.830 118.700 -0.006 0.000 2.270 17 N HA 0.097 4.837 4.740 0.000 0.000 0.198 17 N C 0.406 175.922 175.510 0.010 0.000 1.117 17 N CA 0.574 53.622 53.050 -0.003 0.000 0.845 17 N CB 0.401 38.889 38.487 0.002 0.000 0.980 17 N HN 0.817 nan 8.380 nan 0.000 0.486 18 N N -1.476 117.232 118.700 0.013 0.000 3.020 18 N HA -0.006 4.734 4.740 0.000 0.000 0.248 18 N C 0.468 175.995 175.510 0.028 0.000 1.480 18 N CA -0.657 52.405 53.050 0.020 0.000 0.874 18 N CB 0.489 38.989 38.487 0.021 0.000 1.433 18 N HN -0.148 nan 8.380 nan 0.000 0.530 19 Q N -1.199 118.622 119.800 0.036 0.000 2.226 19 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 19 Q C 0.788 176.812 176.000 0.040 0.000 0.975 19 Q CA 1.522 57.358 55.803 0.054 0.000 0.866 19 Q CB -0.288 28.494 28.738 0.074 0.000 0.915 19 Q HN 0.629 nan 8.270 nan 0.000 0.440 20 Q N 1.210 121.021 119.800 0.019 0.000 2.046 20 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 20 Q C 1.765 177.746 176.000 -0.031 0.000 0.975 20 Q CA 1.922 57.716 55.803 -0.015 0.000 0.836 20 Q CB 0.092 28.823 28.738 -0.011 0.000 0.896 20 Q HN 0.576 nan 8.270 nan 0.000 0.428 21 E N -0.522 119.669 120.200 -0.015 0.000 2.106 21 E HA -0.132 4.218 4.350 0.000 0.000 0.192 21 E C 1.955 178.540 176.600 -0.024 0.000 0.984 21 E CA 1.184 57.571 56.400 -0.022 0.000 0.806 21 E CB 0.005 29.697 29.700 -0.012 0.000 0.750 21 E HN 0.105 nan 8.360 nan 0.000 0.458 22 V N 1.929 121.843 119.914 0.001 0.000 2.295 22 V HA -0.253 3.868 4.120 0.000 0.000 0.246 22 V C 2.332 178.424 176.094 -0.004 0.000 1.049 22 V CA 1.339 63.649 62.300 0.017 0.000 1.024 22 V CB -0.452 31.435 31.823 0.107 0.000 0.648 22 V HN 0.341 nan 8.190 nan 0.000 0.447 23 L N 0.060 121.280 121.223 -0.005 0.000 1.997 23 L HA -0.288 4.052 4.340 0.000 0.000 0.216 23 L C 2.606 179.390 176.870 -0.144 0.000 1.074 23 L CA 2.434 57.240 54.840 -0.056 0.000 0.763 23 L CB -0.661 41.301 42.059 -0.161 0.000 0.890 23 L HN 0.401 nan 8.230 nan 0.000 0.434 24 A N -1.122 121.617 122.820 -0.136 0.000 1.877 24 A HA -0.218 4.102 4.320 0.000 0.000 0.216 24 A C 2.358 179.868 177.584 -0.123 0.000 1.186 24 A CA 2.092 54.042 52.037 -0.145 0.000 0.620 24 A CB -0.779 18.159 19.000 -0.104 0.000 0.822 24 A HN 0.540 nan 8.150 nan 0.000 0.443 25 S N -0.146 115.499 115.700 -0.091 0.000 2.370 25 S HA -0.131 4.340 4.470 0.000 0.000 0.226 25 S C 1.843 176.389 174.600 -0.090 0.000 1.033 25 S CA 1.579 59.728 58.200 -0.084 0.000 1.011 25 S CB -0.481 62.670 63.200 -0.081 0.000 0.852 25 S HN 0.500 nan 8.310 nan 0.000 0.457 26 L N 0.915 122.090 121.223 -0.081 0.000 2.005 26 L HA -0.064 4.276 4.340 0.000 0.000 0.207 26 L C 2.696 179.574 176.870 0.012 0.000 1.072 26 L CA 1.207 56.041 54.840 -0.009 0.000 0.744 26 L CB -0.460 41.679 42.059 0.133 0.000 0.895 26 L HN 0.195 nan 8.230 nan 0.000 0.433 27 R N 0.205 120.588 120.500 -0.194 0.000 2.152 27 R HA -0.161 4.179 4.340 0.000 0.000 0.232 27 R C 1.665 177.869 176.300 -0.159 0.000 1.117 27 R CA 1.177 57.071 56.100 -0.344 0.000 0.981 27 R CB -0.213 29.736 30.300 -0.585 0.000 0.870 27 R HN 0.526 nan 8.270 nan 0.000 0.451 28 E N -0.763 119.367 120.200 -0.116 0.000 2.472 28 E HA 0.086 4.436 4.350 0.000 0.000 0.196 28 E C 0.607 177.178 176.600 -0.049 0.000 1.033 28 E CA 0.233 56.585 56.400 -0.079 0.000 0.886 28 E CB 0.700 30.354 29.700 -0.076 0.000 0.944 28 E HN 0.426 nan 8.360 nan 0.000 0.492 29 G N 2.655 111.431 108.800 -0.041 0.000 2.273 29 G HA2 -0.353 3.607 3.960 0.000 0.000 0.280 29 G HA3 -0.353 3.607 3.960 0.000 0.000 0.280 29 G C 0.011 174.889 174.900 -0.037 0.000 1.047 29 G CA 0.364 45.446 45.100 -0.030 0.000 0.869 29 G HN 0.151 nan 8.290 nan 0.000 0.502 30 R N 0.360 120.831 120.500 -0.048 0.000 2.265 30 R HA 0.498 4.839 4.340 0.000 0.000 0.314 30 R C 0.852 177.127 176.300 -0.041 0.000 1.053 30 R CA 0.212 56.287 56.100 -0.041 0.000 0.931 30 R CB 0.614 30.887 30.300 -0.044 0.000 1.024 30 R HN 0.229 nan 8.270 nan 0.000 0.457 31 S N 1.986 117.672 115.700 -0.023 0.000 2.549 31 S HA 0.183 4.653 4.470 0.000 0.000 0.279 31 S C 1.007 175.605 174.600 -0.002 0.000 1.321 31 S CA -0.230 57.963 58.200 -0.013 0.000 1.054 31 S CB 1.019 64.222 63.200 0.004 0.000 0.899 31 S HN 0.801 nan 8.310 nan 0.000 0.497 32 G N 4.283 113.082 108.800 -0.001 0.000 3.337 32 G HA2 0.229 4.189 3.960 0.000 0.000 0.246 32 G HA3 0.229 4.189 3.960 0.000 0.000 0.246 32 G C 0.121 175.051 174.900 0.050 0.000 1.131 32 G CA -0.241 44.866 45.100 0.011 0.000 0.773 32 G HN 0.611 nan 8.290 nan 0.000 0.544 33 I N 2.499 123.112 120.570 0.072 0.000 2.365 33 I HA 0.369 4.539 4.170 0.000 0.000 0.291 33 I C 0.630 176.845 176.117 0.163 0.000 1.004 33 I CA -0.448 60.929 61.300 0.128 0.000 1.311 33 I CB 0.529 38.594 38.000 0.110 0.000 1.401 33 I HN 0.057 nan 8.210 nan 0.000 0.491 34 T N 2.657 117.363 114.554 0.253 0.000 2.907 34 T HA 0.558 4.908 4.350 0.000 0.000 0.290 34 T C -0.485 174.365 174.700 0.250 0.000 1.066 34 T CA -0.735 61.524 62.100 0.264 0.000 1.012 34 T CB 1.798 70.841 68.868 0.291 0.000 1.184 34 T HN 0.232 nan 8.240 nan 0.000 0.522 35 F N 1.563 121.557 119.950 0.074 0.000 2.484 35 F HA 0.529 5.057 4.527 0.000 0.000 0.360 35 F C 0.468 176.177 175.800 -0.153 0.000 1.101 35 F CA -0.037 57.950 58.000 -0.021 0.000 1.251 35 F CB 0.856 39.855 39.000 -0.001 0.000 1.132 35 F HN 0.663 nan 8.300 nan 0.000 0.570 36 S N 4.988 119.908 115.700 -1.302 0.000 2.566 36 S HA 0.182 4.652 4.470 0.000 0.000 0.324 36 S C 0.524 174.304 174.600 -1.367 0.000 1.081 36 S CA -0.692 56.656 58.200 -1.419 0.000 1.105 36 S CB 1.327 63.198 63.200 -2.214 0.000 0.981 36 S HN 0.898 nan 8.310 nan 0.000 0.464 37 Q N 3.393 122.724 119.800 -0.782 0.000 2.119 37 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 37 Q C 1.782 177.552 176.000 -0.384 0.000 0.972 37 Q CA 2.206 57.769 55.803 -0.400 0.000 0.847 37 Q CB -0.176 28.541 28.738 -0.034 0.000 0.903 37 Q HN 0.908 nan 8.270 nan 0.000 0.433 38 E N -0.469 119.506 120.200 -0.376 0.000 2.058 38 E HA -0.210 4.140 4.350 0.000 0.000 0.194 38 E C 1.805 178.239 176.600 -0.278 0.000 0.997 38 E CA 1.431 57.689 56.400 -0.236 0.000 0.801 38 E CB -0.188 29.492 29.700 -0.034 0.000 0.746 38 E HN 0.456 nan 8.360 nan 0.000 0.450 39 L N 0.525 121.473 121.223 -0.457 0.000 2.056 39 L HA -0.167 4.174 4.340 0.000 0.000 0.207 39 L C 2.870 179.564 176.870 -0.292 0.000 1.078 39 L CA 1.435 56.110 54.840 -0.275 0.000 0.749 39 L CB -0.567 41.314 42.059 -0.297 0.000 0.901 39 L HN 0.152 nan 8.230 nan 0.000 0.433 40 K N 0.417 120.503 120.400 -0.523 0.000 2.032 40 K HA -0.219 4.101 4.320 0.000 0.000 0.209 40 K C 1.668 178.034 176.600 -0.390 0.000 1.048 40 K CA 1.940 57.810 56.287 -0.696 0.000 0.927 40 K CB -0.015 32.008 32.500 -0.795 0.000 0.712 40 K HN 0.182 nan 8.250 nan 0.000 0.441 41 D N 0.108 120.318 120.400 -0.317 0.000 2.221 41 D HA -0.123 4.517 4.640 0.000 0.000 0.204 41 D C 1.841 177.957 176.300 -0.306 0.000 0.982 41 D CA 1.450 55.296 54.000 -0.256 0.000 0.857 41 D CB -0.104 40.565 40.800 -0.218 0.000 0.934 41 D HN 0.357 nan 8.370 nan 0.000 0.475 42 S N -1.135 114.350 115.700 -0.358 0.000 2.522 42 S HA 0.165 4.636 4.470 0.000 0.000 0.227 42 S C 1.749 176.179 174.600 -0.283 0.000 0.986 42 S CA 0.838 58.749 58.200 -0.483 0.000 0.929 42 S CB 0.260 63.164 63.200 -0.493 0.000 0.769 42 S HN 0.308 nan 8.310 nan 0.000 0.529 43 G N 0.605 109.299 108.800 -0.178 0.000 2.159 43 G HA2 -0.227 3.734 3.960 0.000 0.000 0.227 43 G HA3 -0.227 3.734 3.960 0.000 0.000 0.227 43 G C 0.018 174.915 174.900 -0.004 0.000 0.986 43 G CA 0.113 45.161 45.100 -0.086 0.000 0.651 43 G HN 0.488 nan 8.290 nan 0.000 0.523 44 M N -0.476 119.137 119.600 0.022 0.000 2.198 44 M HA 0.392 4.873 4.480 0.000 0.000 0.315 44 M C 1.859 178.272 176.300 0.188 0.000 1.134 44 M CA 0.086 55.446 55.300 0.099 0.000 1.171 44 M CB 0.508 33.177 32.600 0.114 0.000 1.413 44 M HN 0.142 nan 8.290 nan 0.000 0.467 45 R N -0.360 120.198 120.500 0.096 0.000 2.206 45 R HA 0.116 4.456 4.340 0.000 0.000 0.198 45 R C 0.394 176.547 176.300 -0.245 0.000 0.986 45 R CA 0.162 56.251 56.100 -0.019 0.000 1.029 45 R CB 0.365 30.645 30.300 -0.034 0.000 0.966 45 R HN 0.579 nan 8.270 nan 0.000 0.487 46 S N 0.491 116.140 115.700 -0.085 0.000 2.452 46 S HA 0.128 4.598 4.470 0.000 0.000 0.284 46 S C -0.092 174.519 174.600 0.019 0.000 1.171 46 S CA -0.526 57.613 58.200 -0.103 0.000 1.064 46 S CB 0.288 63.465 63.200 -0.038 0.000 0.967 46 S HN 0.339 nan 8.310 nan 0.000 0.484 47 H N 2.857 121.862 119.070 -0.107 0.000 2.512 47 H HA 0.330 4.886 4.556 0.000 0.000 0.276 47 H C -0.060 175.045 175.328 -0.371 0.000 1.126 47 H CA -0.635 55.240 56.048 -0.290 0.000 1.060 47 H CB 0.525 30.153 29.762 -0.224 0.000 1.646 47 H HN 0.455 nan 8.280 nan 0.000 0.571 48 V N -1.487 118.375 119.914 -0.088 0.000 2.769 48 V HA 0.638 4.759 4.120 0.000 0.000 0.312 48 V C -1.217 174.944 176.094 0.111 0.000 1.061 48 V CA -0.897 61.392 62.300 -0.018 0.000 0.931 48 V CB 1.989 33.868 31.823 0.092 0.000 1.010 48 V HN 0.409 nan 8.190 nan 0.000 0.433 49 W N 1.536 122.848 121.300 0.021 0.000 3.066 49 W HA 0.821 5.481 4.660 0.000 0.000 0.330 49 W C -0.321 176.216 176.519 0.030 0.000 1.253 49 W CA -1.745 55.616 57.345 0.026 0.000 1.187 49 W CB 0.918 30.390 29.460 0.019 0.000 1.434 49 W HN 1.016 nan 8.180 nan 0.000 0.572 50 G N 3.550 112.461 108.800 0.185 0.000 2.857 50 G HA2 0.324 4.284 3.960 0.000 0.000 0.326 50 G HA3 0.324 4.284 3.960 0.000 0.000 0.326 50 G C -0.421 174.365 174.900 -0.190 0.000 0.950 50 G CA -0.659 44.454 45.100 0.021 0.000 1.400 50 G HN 0.565 nan 8.290 nan 0.000 0.473 51 N N 1.100 119.619 118.700 -0.302 0.000 2.524 51 N HA 0.181 4.921 4.740 0.000 0.000 0.283 51 N C -0.156 175.190 175.510 -0.275 0.000 1.142 51 N CA -0.632 52.120 53.050 -0.497 0.000 0.984 51 N CB 2.013 40.107 38.487 -0.655 0.000 1.155 51 N HN -0.034 nan 8.380 nan 0.000 0.467 52 V N 1.978 121.708 119.914 -0.306 0.000 2.446 52 V HA 0.002 4.122 4.120 0.000 0.000 0.276 52 V C 0.809 176.831 176.094 -0.120 0.000 1.030 52 V CA -0.221 61.935 62.300 -0.241 0.000 1.033 52 V CB -0.118 31.475 31.823 -0.384 0.000 0.993 52 V HN 0.559 nan 8.190 nan 0.000 0.477 53 K N 5.966 126.323 120.400 -0.071 0.000 2.307 53 K HA 0.455 4.775 4.320 0.000 0.000 0.240 53 K C -0.844 175.754 176.600 -0.003 0.000 1.214 53 K CA -0.293 55.982 56.287 -0.019 0.000 1.149 53 K CB 0.245 32.743 32.500 -0.003 0.000 1.668 53 K HN 0.447 nan 8.250 nan 0.000 0.314 54 L N 0.650 121.879 121.223 0.010 0.000 2.588 54 L HA 0.269 4.609 4.340 0.000 0.000 0.263 54 L C -1.662 175.239 176.870 0.052 0.000 0.935 54 L CA -0.433 54.426 54.840 0.032 0.000 0.891 54 L CB 2.109 44.190 42.059 0.036 0.000 1.318 54 L HN 0.156 nan 8.230 nan 0.000 0.409 55 D N 2.217 122.643 120.400 0.044 0.000 2.336 55 D HA 0.221 4.861 4.640 0.000 0.000 0.249 55 D C 0.949 177.274 176.300 0.042 0.000 1.213 55 D CA 0.458 54.484 54.000 0.042 0.000 0.870 55 D CB 1.479 42.298 40.800 0.032 0.000 1.076 55 D HN 0.715 nan 8.370 nan 0.000 0.483 56 T N -0.112 114.469 114.554 0.045 0.000 3.129 56 T HA 0.018 4.368 4.350 0.000 0.000 0.251 56 T C 0.834 175.532 174.700 -0.004 0.000 1.117 56 T CA -0.232 61.889 62.100 0.035 0.000 1.034 56 T CB -0.341 68.552 68.868 0.042 0.000 0.968 56 T HN 0.232 nan 8.240 nan 0.000 0.526 57 T N 2.562 117.112 114.554 -0.008 0.000 2.822 57 T HA 0.394 4.744 4.350 0.000 0.000 0.288 57 T C 1.527 176.212 174.700 -0.025 0.000 0.991 57 T CA 0.947 63.032 62.100 -0.025 0.000 1.176 57 T CB -0.049 68.810 68.868 -0.016 0.000 0.951 57 T HN 0.764 nan 8.240 nan 0.000 0.526 58 G N 2.681 111.454 108.800 -0.045 0.000 2.179 58 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 58 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 58 G C 0.809 175.690 174.900 -0.032 0.000 0.977 58 G CA 0.296 45.372 45.100 -0.040 0.000 0.641 58 G HN 0.694 nan 8.290 nan 0.000 0.533 59 L N -0.359 120.848 121.223 -0.026 0.000 2.418 59 L HA 0.392 4.732 4.340 0.000 0.000 0.218 59 L C 1.179 178.039 176.870 -0.016 0.000 1.125 59 L CA 0.600 55.442 54.840 0.004 0.000 0.835 59 L CB -0.074 42.007 42.059 0.037 0.000 0.953 59 L HN 0.264 nan 8.230 nan 0.000 0.454 60 I N -0.581 119.924 120.570 -0.107 0.000 2.509 60 I HA 0.179 4.349 4.170 0.000 0.000 0.293 60 I C -0.199 175.802 176.117 -0.193 0.000 1.020 60 I CA -0.913 60.249 61.300 -0.230 0.000 1.088 60 I CB 2.033 39.735 38.000 -0.497 0.000 1.267 60 I HN -0.148 nan 8.210 nan 0.000 0.430 61 D N 5.357 125.656 120.400 -0.169 0.000 2.658 61 D HA -0.115 4.525 4.640 0.000 0.000 0.230 61 D C 1.327 177.532 176.300 -0.158 0.000 1.118 61 D CA 0.699 54.621 54.000 -0.129 0.000 0.848 61 D CB 0.998 41.738 40.800 -0.101 0.000 1.160 61 D HN 0.531 nan 8.370 nan 0.000 0.497 62 R N 3.822 124.243 120.500 -0.131 0.000 2.113 62 R HA -0.215 4.125 4.340 0.000 0.000 0.244 62 R C 1.539 177.728 176.300 -0.185 0.000 1.142 62 R CA 1.619 57.626 56.100 -0.155 0.000 0.953 62 R CB 0.029 30.258 30.300 -0.120 0.000 0.860 62 R HN 0.477 nan 8.270 nan 0.000 0.438 63 K N -0.271 120.054 120.400 -0.125 0.000 2.442 63 K HA -0.040 4.280 4.320 0.000 0.000 0.198 63 K C 1.764 178.353 176.600 -0.018 0.000 1.042 63 K CA 0.767 57.003 56.287 -0.086 0.000 0.958 63 K CB 0.334 32.824 32.500 -0.016 0.000 0.766 63 K HN 0.127 nan 8.250 nan 0.000 0.474 64 V N -0.446 119.421 119.914 -0.079 0.000 2.690 64 V HA -0.077 4.043 4.120 0.000 0.000 0.240 64 V C 1.787 177.808 176.094 -0.122 0.000 1.078 64 V CA 0.685 62.950 62.300 -0.058 0.000 1.102 64 V CB 0.487 32.196 31.823 -0.191 0.000 0.800 64 V HN 0.035 nan 8.190 nan 0.000 0.479 65 V N 2.397 122.157 119.914 -0.256 0.000 2.970 65 V HA -0.157 3.963 4.120 0.000 0.000 0.260 65 V C 2.708 178.601 176.094 -0.335 0.000 1.100 65 V CA 1.878 64.001 62.300 -0.295 0.000 1.122 65 V CB -0.631 31.015 31.823 -0.296 0.000 0.721 65 V HN 0.700 nan 8.190 nan 0.000 0.483 66 R N -0.941 119.284 120.500 -0.458 0.000 2.152 66 R HA -0.117 4.223 4.340 0.000 0.000 0.232 66 R C 1.816 177.550 176.300 -0.944 0.000 1.117 66 R CA 2.009 57.606 56.100 -0.839 0.000 0.981 66 R CB -0.727 28.855 30.300 -1.197 0.000 0.870 66 R HN 0.488 nan 8.270 nan 0.000 0.451 67 F N 0.917 120.624 119.950 -0.405 0.000 2.789 67 F HA 0.300 4.828 4.527 0.000 0.000 0.300 67 F C 0.944 176.600 175.800 -0.240 0.000 1.132 67 F CA 0.093 57.964 58.000 -0.215 0.000 1.404 67 F CB 0.086 39.028 39.000 -0.097 0.000 1.114 67 F HN -0.106 nan 8.300 nan 0.000 0.584 68 M N -0.028 119.476 119.600 -0.161 0.000 2.363 68 M HA 0.296 4.777 4.480 0.000 0.000 0.343 68 M C 0.460 176.595 176.300 -0.275 0.000 1.165 68 M CA -0.632 54.565 55.300 -0.172 0.000 1.046 68 M CB 1.662 34.162 32.600 -0.167 0.000 1.648 68 M HN -0.009 nan 8.290 nan 0.000 0.452 69 S N 0.291 115.870 115.700 -0.203 0.000 2.713 69 S HA 0.297 4.768 4.470 0.000 0.000 0.277 69 S C 0.377 174.907 174.600 -0.117 0.000 1.168 69 S CA -0.744 57.399 58.200 -0.095 0.000 0.994 69 S CB 0.891 64.123 63.200 0.053 0.000 1.054 69 S HN 0.664 nan 8.310 nan 0.000 0.555 70 D N 1.127 121.452 120.400 -0.124 0.000 2.123 70 D HA -0.056 4.585 4.640 0.000 0.000 0.196 70 D C 2.226 178.205 176.300 -0.535 0.000 0.992 70 D CA 1.851 55.584 54.000 -0.445 0.000 0.833 70 D CB -0.988 39.558 40.800 -0.423 0.000 0.954 70 D HN 0.675 nan 8.370 nan 0.000 0.455 71 A N 0.537 123.254 122.820 -0.171 0.000 1.892 71 A HA -0.216 4.105 4.320 0.000 0.000 0.218 71 A C 2.449 180.036 177.584 0.005 0.000 1.188 71 A CA 2.227 54.262 52.037 -0.004 0.000 0.631 71 A CB -0.672 18.360 19.000 0.053 0.000 0.822 71 A HN 0.204 nan 8.150 nan 0.000 0.447 72 S N -0.407 115.278 115.700 -0.025 0.000 2.383 72 S HA -0.055 4.415 4.470 0.000 0.000 0.227 72 S C 1.807 176.428 174.600 0.036 0.000 1.026 72 S CA 1.253 59.468 58.200 0.024 0.000 0.981 72 S CB -0.465 62.739 63.200 0.006 0.000 0.818 72 S HN 0.532 nan 8.310 nan 0.000 0.472 73 I N 0.546 121.055 120.570 -0.102 0.000 2.127 73 I HA -0.240 3.930 4.170 0.000 0.000 0.241 73 I C 2.107 178.272 176.117 0.081 0.000 1.075 73 I CA 1.439 62.679 61.300 -0.101 0.000 1.334 73 I CB -0.454 37.389 38.000 -0.263 0.000 1.040 73 I HN 0.262 nan 8.210 nan 0.000 0.405 74 Y N 0.781 121.123 120.300 0.070 0.000 2.181 74 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 74 Y C 2.661 178.607 175.900 0.077 0.000 1.146 74 Y CA 0.806 58.941 58.100 0.059 0.000 1.164 74 Y CB -1.429 37.044 38.460 0.022 0.000 0.982 74 Y HN 0.135 nan 8.280 nan 0.000 0.515 75 A N -0.308 122.654 122.820 0.237 0.000 1.902 75 A HA -0.209 4.111 4.320 0.000 0.000 0.217 75 A C 2.203 179.888 177.584 0.168 0.000 1.181 75 A CA 1.472 53.602 52.037 0.155 0.000 0.623 75 A CB -1.370 17.703 19.000 0.122 0.000 0.818 75 A HN 0.425 nan 8.150 nan 0.000 0.443 76 F N 0.637 120.649 119.950 0.104 0.000 2.095 76 F HA -0.170 4.358 4.527 0.000 0.000 0.298 76 F C 1.940 177.841 175.800 0.168 0.000 1.104 76 F CA 1.908 60.020 58.000 0.187 0.000 1.232 76 F CB -0.308 38.771 39.000 0.131 0.000 0.987 76 F HN 0.145 nan 8.300 nan 0.000 0.475 77 L N -0.671 120.800 121.223 0.412 0.000 2.046 77 L HA -0.241 4.100 4.340 0.000 0.000 0.208 77 L C 2.531 179.458 176.870 0.096 0.000 1.077 77 L CA 1.461 56.462 54.840 0.269 0.000 0.747 77 L CB -0.988 41.221 42.059 0.250 0.000 0.896 77 L HN 0.076 nan 8.230 nan 0.000 0.432 78 S N -0.354 115.389 115.700 0.071 0.000 2.370 78 S HA -0.255 4.215 4.470 0.000 0.000 0.226 78 S C 1.937 176.475 174.600 -0.104 0.000 1.033 78 S CA 1.762 59.957 58.200 -0.009 0.000 1.011 78 S CB -0.278 62.921 63.200 -0.002 0.000 0.852 78 S HN 0.361 nan 8.310 nan 0.000 0.457 79 M N 1.352 120.835 119.600 -0.195 0.000 2.175 79 M HA -0.107 4.373 4.480 0.000 0.000 0.264 79 M C 1.969 177.954 176.300 -0.525 0.000 1.063 79 M CA 1.399 56.419 55.300 -0.467 0.000 1.119 79 M CB -0.167 31.959 32.600 -0.790 0.000 1.377 79 M HN 0.248 nan 8.290 nan 0.000 0.415 80 E N -0.098 119.904 120.200 -0.330 0.000 2.058 80 E HA -0.276 4.074 4.350 0.000 0.000 0.194 80 E C 2.015 178.544 176.600 -0.119 0.000 0.997 80 E CA 1.792 58.091 56.400 -0.169 0.000 0.801 80 E CB -0.222 29.469 29.700 -0.015 0.000 0.746 80 E HN 0.690 nan 8.360 nan 0.000 0.450 81 Q N 0.148 119.901 119.800 -0.079 0.000 2.084 81 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 81 Q C 2.244 178.216 176.000 -0.047 0.000 0.978 81 Q CA 1.295 57.076 55.803 -0.038 0.000 0.844 81 Q CB -0.175 28.554 28.738 -0.015 0.000 0.898 81 Q HN 0.229 nan 8.270 nan 0.000 0.426 82 A N 1.028 123.794 122.820 -0.090 0.000 1.902 82 A HA -0.167 4.153 4.320 0.000 0.000 0.217 82 A C 2.076 179.636 177.584 -0.041 0.000 1.181 82 A CA 1.090 53.096 52.037 -0.053 0.000 0.623 82 A CB -0.637 18.330 19.000 -0.056 0.000 0.818 82 A HN 0.284 nan 8.150 nan 0.000 0.443 83 I N -0.142 120.330 120.570 -0.164 0.000 2.127 83 I HA -0.336 3.835 4.170 0.000 0.000 0.241 83 I C 2.993 179.076 176.117 -0.056 0.000 1.075 83 I CA 1.305 62.493 61.300 -0.186 0.000 1.334 83 I CB -0.325 37.403 38.000 -0.454 0.000 1.040 83 I HN 0.366 nan 8.210 nan 0.000 0.405 84 A N 0.078 122.876 122.820 -0.037 0.000 1.902 84 A HA -0.294 4.026 4.320 0.000 0.000 0.217 84 A C 2.012 179.615 177.584 0.031 0.000 1.181 84 A CA 2.267 54.310 52.037 0.011 0.000 0.623 84 A CB -0.737 18.271 19.000 0.014 0.000 0.818 84 A HN 0.453 nan 8.150 nan 0.000 0.443 85 D N -0.157 120.267 120.400 0.041 0.000 2.144 85 D HA -0.020 4.620 4.640 0.000 0.000 0.199 85 D C 1.846 178.210 176.300 0.107 0.000 0.984 85 D CA 1.450 55.501 54.000 0.086 0.000 0.834 85 D CB -0.171 40.703 40.800 0.123 0.000 0.955 85 D HN 0.340 nan 8.370 nan 0.000 0.465 86 A N -0.695 122.178 122.820 0.088 0.000 2.167 86 A HA 0.364 4.684 4.320 0.000 0.000 0.214 86 A C 1.793 179.418 177.584 0.068 0.000 1.151 86 A CA 1.070 53.158 52.037 0.086 0.000 0.735 86 A CB -0.608 18.429 19.000 0.062 0.000 0.802 86 A HN 0.461 nan 8.150 nan 0.000 0.467 87 G N -0.895 107.940 108.800 0.059 0.000 2.246 87 G HA2 -0.213 3.748 3.960 0.000 0.000 0.273 87 G HA3 -0.213 3.748 3.960 0.000 0.000 0.273 87 G C -0.107 174.839 174.900 0.076 0.000 1.055 87 G CA 0.365 45.499 45.100 0.056 0.000 0.851 87 G HN 0.467 nan 8.290 nan 0.000 0.500 88 L N 1.762 123.042 121.223 0.096 0.000 2.257 88 L HA 0.502 4.842 4.340 0.000 0.000 0.290 88 L C 1.281 178.292 176.870 0.235 0.000 1.044 88 L CA -0.269 54.672 54.840 0.169 0.000 0.810 88 L CB 1.433 43.606 42.059 0.190 0.000 1.193 88 L HN 0.429 nan 8.230 nan 0.000 0.425 89 S N 2.788 118.610 115.700 0.204 0.000 2.600 89 S HA 0.290 4.760 4.470 0.000 0.000 0.265 89 S C -1.862 172.862 174.600 0.207 0.000 1.325 89 S CA -1.109 57.196 58.200 0.174 0.000 1.002 89 S CB 0.912 64.165 63.200 0.089 0.000 0.921 89 S HN 0.383 nan 8.310 nan 0.000 0.554 90 P HA -0.170 nan 4.420 nan 0.000 0.216 90 P C 1.450 178.578 177.300 -0.287 0.000 1.150 90 P CA 1.348 64.304 63.100 -0.241 0.000 0.843 90 P CB -0.071 31.552 31.700 -0.130 0.000 0.787 91 E N -0.186 119.951 120.200 -0.106 0.000 2.204 91 E HA -0.119 4.231 4.350 0.000 0.000 0.194 91 E C 1.908 178.486 176.600 -0.037 0.000 0.989 91 E CA 1.395 57.748 56.400 -0.078 0.000 0.824 91 E CB -1.166 28.514 29.700 -0.033 0.000 0.756 91 E HN 0.198 nan 8.360 nan 0.000 0.477 92 A N 1.277 124.116 122.820 0.032 0.000 1.898 92 A HA -0.136 4.184 4.320 0.000 0.000 0.216 92 A C 1.978 179.657 177.584 0.158 0.000 1.181 92 A CA 1.528 53.635 52.037 0.118 0.000 0.620 92 A CB -0.635 18.476 19.000 0.184 0.000 0.819 92 A HN 0.498 nan 8.150 nan 0.000 0.442 93 Y N -1.744 118.603 120.300 0.078 0.000 2.483 93 Y HA 0.455 5.005 4.550 0.000 0.000 0.258 93 Y C 0.792 176.733 175.900 0.068 0.000 1.083 93 Y CA -0.542 57.623 58.100 0.108 0.000 1.283 93 Y CB -0.134 38.468 38.460 0.236 0.000 1.178 93 Y HN 0.203 nan 8.280 nan 0.000 0.515 94 Q N 1.902 121.361 119.800 -0.568 0.000 2.306 94 Q HA 0.190 4.530 4.340 0.000 0.000 0.241 94 Q C -0.212 175.591 176.000 -0.328 0.000 0.948 94 Q CA -0.422 55.106 55.803 -0.457 0.000 0.886 94 Q CB 0.458 28.873 28.738 -0.537 0.000 1.227 94 Q HN 0.362 nan 8.270 nan 0.000 0.457 95 N N 1.806 120.214 118.700 -0.486 0.000 2.716 95 N HA -0.207 4.533 4.740 0.000 0.000 0.250 95 N C -1.168 174.091 175.510 -0.419 0.000 1.033 95 N CA 0.770 53.321 53.050 -0.832 0.000 0.727 95 N CB -1.082 37.137 38.487 -0.446 0.000 0.950 95 N HN 0.548 nan 8.380 nan 0.000 0.541 96 N N -0.060 118.510 118.700 -0.216 0.000 2.531 96 N HA 0.317 5.058 4.740 0.000 0.000 0.268 96 N C -2.017 173.551 175.510 0.098 0.000 1.023 96 N CA -1.837 51.209 53.050 -0.007 0.000 0.896 96 N CB 1.600 40.089 38.487 0.004 0.000 1.233 96 N HN -0.200 nan 8.380 nan 0.000 0.512 97 P HA -0.045 nan 4.420 nan 0.000 0.221 97 P C 0.688 178.020 177.300 0.054 0.000 1.145 97 P CA 0.995 64.161 63.100 0.110 0.000 0.795 97 P CB 0.372 32.123 31.700 0.084 0.000 0.775 98 R N -1.105 119.411 120.500 0.027 0.000 2.317 98 R HA 0.179 4.519 4.340 0.000 0.000 0.208 98 R C -0.025 176.244 176.300 -0.052 0.000 0.914 98 R CA 0.191 56.279 56.100 -0.020 0.000 1.060 98 R CB -0.000 30.276 30.300 -0.040 0.000 1.015 98 R HN 0.150 nan 8.270 nan 0.000 0.498 99 V N 0.418 120.332 119.914 -0.000 0.000 2.409 99 V HA 0.627 4.747 4.120 0.000 0.000 0.291 99 V C 0.466 176.595 176.094 0.058 0.000 1.020 99 V CA -0.759 61.545 62.300 0.006 0.000 0.848 99 V CB 1.698 33.585 31.823 0.108 0.000 0.990 99 V HN 0.284 nan 8.190 nan 0.000 0.430 100 G N 3.674 112.476 108.800 0.004 0.000 3.042 100 G HA2 0.787 4.748 3.960 0.000 0.000 0.278 100 G HA3 0.787 4.748 3.960 0.000 0.000 0.278 100 G C -1.735 173.201 174.900 0.059 0.000 1.371 100 G CA -0.633 44.475 45.100 0.014 0.000 1.009 100 G HN 0.556 nan 8.290 nan 0.000 0.523 101 L N 0.329 121.542 121.223 -0.017 0.000 2.516 101 L HA 0.622 4.963 4.340 0.000 0.000 0.267 101 L C -1.613 175.172 176.870 -0.141 0.000 0.957 101 L CA -0.530 54.309 54.840 -0.001 0.000 0.860 101 L CB 1.368 43.456 42.059 0.050 0.000 1.265 101 L HN 0.519 nan 8.230 nan 0.000 0.403 102 I N 5.091 125.587 120.570 -0.123 0.000 2.466 102 I HA 0.657 4.828 4.170 0.000 0.000 0.279 102 I C -0.294 175.805 176.117 -0.031 0.000 1.033 102 I CA -0.231 60.984 61.300 -0.141 0.000 1.123 102 I CB 1.800 39.700 38.000 -0.166 0.000 1.237 102 I HN 0.732 nan 8.210 nan 0.000 0.460 103 A N 4.356 127.182 122.820 0.010 0.000 2.517 103 A HA 0.930 5.250 4.320 0.000 0.000 0.297 103 A C -0.603 177.017 177.584 0.061 0.000 1.050 103 A CA -0.437 51.619 52.037 0.031 0.000 0.694 103 A CB 1.698 20.712 19.000 0.023 0.000 1.277 103 A HN 0.724 nan 8.150 nan 0.000 0.400 104 G N 0.018 108.856 108.800 0.064 0.000 2.949 104 G HA2 0.818 4.779 3.960 0.000 0.000 0.285 104 G HA3 0.818 4.779 3.960 0.000 0.000 0.285 104 G C -0.483 174.459 174.900 0.070 0.000 1.395 104 G CA 0.071 45.218 45.100 0.077 0.000 0.901 104 G HN 1.778 nan 8.290 nan 0.000 0.519 105 S N -1.873 113.872 115.700 0.074 0.000 2.599 105 S HA 0.659 5.129 4.470 0.000 0.000 0.287 105 S C 1.040 175.686 174.600 0.076 0.000 1.105 105 S CA 0.159 58.402 58.200 0.072 0.000 0.899 105 S CB 1.595 64.840 63.200 0.075 0.000 1.100 105 S HN 1.351 nan 8.310 nan 0.000 0.482 106 G N 0.143 108.987 108.800 0.073 0.000 2.403 106 G HA2 0.267 4.227 3.960 0.000 0.000 0.216 106 G HA3 0.267 4.227 3.960 0.000 0.000 0.216 106 G C 0.926 175.888 174.900 0.104 0.000 1.154 106 G CA 0.504 45.655 45.100 0.086 0.000 0.784 106 G HN 1.149 nan 8.290 nan 0.000 0.538 107 G N -1.282 107.580 108.800 0.104 0.000 3.228 107 G HA2 0.453 4.413 3.960 0.000 0.000 0.245 107 G HA3 0.453 4.413 3.960 0.000 0.000 0.245 107 G C 1.074 176.026 174.900 0.087 0.000 1.051 107 G CA 0.852 46.017 45.100 0.108 0.000 0.809 107 G HN 1.147 nan 8.290 nan 0.000 0.531 108 G N 0.311 109.161 108.800 0.083 0.000 2.557 108 G HA2 -0.186 3.774 3.960 0.000 0.000 0.292 108 G HA3 -0.186 3.774 3.960 0.000 0.000 0.292 108 G C 0.373 175.325 174.900 0.087 0.000 1.162 108 G CA 0.711 45.858 45.100 0.079 0.000 0.964 108 G HN 1.420 nan 8.290 nan 0.000 0.541 109 S N 1.620 117.381 115.700 0.100 0.000 2.383 109 S HA 0.646 5.116 4.470 0.000 0.000 0.196 109 S C -1.227 173.432 174.600 0.098 0.000 1.364 109 S CA 0.013 58.289 58.200 0.126 0.000 1.212 109 S CB 1.709 65.047 63.200 0.229 0.000 1.171 109 S HN 0.295 nan 8.310 nan 0.000 0.456 110 P HA -0.145 nan 4.420 nan 0.000 0.216 110 P C 1.538 178.791 177.300 -0.079 0.000 1.150 110 P CA 0.815 63.903 63.100 -0.019 0.000 0.843 110 P CB 0.108 31.777 31.700 -0.051 0.000 0.787 111 R N -0.825 119.596 120.500 -0.131 0.000 2.094 111 R HA -0.160 4.180 4.340 0.000 0.000 0.239 111 R C 1.959 178.118 176.300 -0.234 0.000 1.137 111 R CA 1.841 57.778 56.100 -0.271 0.000 0.943 111 R CB -0.970 29.103 30.300 -0.378 0.000 0.850 111 R HN 0.121 nan 8.270 nan 0.000 0.433 112 F N 0.596 120.559 119.950 0.023 0.000 2.456 112 F HA 0.017 4.544 4.527 0.000 0.000 0.298 112 F C 2.504 178.390 175.800 0.143 0.000 1.104 112 F CA 0.773 58.833 58.000 0.100 0.000 1.435 112 F CB -0.010 39.015 39.000 0.041 0.000 1.078 112 F HN 0.134 nan 8.300 nan 0.000 0.546 113 Q N -0.112 119.815 119.800 0.212 0.000 2.050 113 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 113 Q C 2.370 178.430 176.000 0.100 0.000 0.980 113 Q CA 1.853 57.737 55.803 0.135 0.000 0.840 113 Q CB -0.401 28.384 28.738 0.078 0.000 0.898 113 Q HN 0.260 nan 8.270 nan 0.000 0.424 114 V N 0.377 120.324 119.914 0.055 0.000 2.453 114 V HA -0.217 3.904 4.120 0.000 0.000 0.247 114 V C 1.852 177.986 176.094 0.066 0.000 1.048 114 V CA 1.601 63.916 62.300 0.026 0.000 1.049 114 V CB -0.580 31.211 31.823 -0.053 0.000 0.672 114 V HN 0.352 nan 8.190 nan 0.000 0.457 115 F N 2.168 122.095 119.950 -0.038 0.000 2.095 115 F HA -0.082 4.445 4.527 0.000 0.000 0.298 115 F C 2.199 178.031 175.800 0.053 0.000 1.104 115 F CA 1.904 59.899 58.000 -0.008 0.000 1.232 115 F CB -0.907 38.059 39.000 -0.057 0.000 0.987 115 F HN 0.138 nan 8.300 nan 0.000 0.475 116 G N -0.070 108.774 108.800 0.073 0.000 2.476 116 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 116 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 116 G C 1.800 176.629 174.900 -0.118 0.000 1.164 116 G CA 1.075 46.152 45.100 -0.038 0.000 0.768 116 G HN 0.663 nan 8.290 nan 0.000 0.560 117 A N 0.745 123.534 122.820 -0.050 0.000 1.930 117 A HA -0.008 4.312 4.320 0.000 0.000 0.217 117 A C 2.109 179.647 177.584 -0.078 0.000 1.175 117 A CA 2.077 54.087 52.037 -0.045 0.000 0.627 117 A CB -0.352 18.644 19.000 -0.007 0.000 0.815 117 A HN 0.283 nan 8.150 nan 0.000 0.443 118 D N 0.159 120.496 120.400 -0.105 0.000 2.117 118 D HA -0.028 4.613 4.640 0.000 0.000 0.198 118 D C 2.236 178.433 176.300 -0.173 0.000 0.982 118 D CA 1.509 55.445 54.000 -0.106 0.000 0.828 118 D CB -0.427 40.332 40.800 -0.069 0.000 0.967 118 D HN 0.407 nan 8.370 nan 0.000 0.464 119 A N 0.578 123.195 122.820 -0.338 0.000 1.902 119 A HA -0.161 4.159 4.320 0.000 0.000 0.217 119 A C 2.139 179.613 177.584 -0.183 0.000 1.181 119 A CA 1.593 53.423 52.037 -0.346 0.000 0.623 119 A CB -0.522 18.100 19.000 -0.630 0.000 0.818 119 A HN 0.157 nan 8.150 nan 0.000 0.443 120 M N -0.333 119.176 119.600 -0.151 0.000 2.213 120 M HA -0.062 4.418 4.480 0.000 0.000 0.263 120 M C 1.751 178.016 176.300 -0.059 0.000 1.062 120 M CA 1.493 56.743 55.300 -0.084 0.000 1.105 120 M CB -0.350 32.213 32.600 -0.062 0.000 1.385 120 M HN 0.351 nan 8.290 nan 0.000 0.417 121 R N -0.317 120.147 120.500 -0.060 0.000 2.297 121 R HA 0.259 4.599 4.340 0.000 0.000 0.197 121 R C 1.193 177.473 176.300 -0.034 0.000 0.943 121 R CA 0.359 56.436 56.100 -0.038 0.000 1.038 121 R CB -0.326 29.957 30.300 -0.029 0.000 0.957 121 R HN 0.446 nan 8.270 nan 0.000 0.484 122 G N 0.966 109.738 108.800 -0.046 0.000 2.535 122 G HA2 0.125 4.086 3.960 0.000 0.000 0.282 122 G HA3 0.125 4.086 3.960 0.000 0.000 0.282 122 G C -1.477 173.407 174.900 -0.026 0.000 1.350 122 G CA -0.936 44.143 45.100 -0.034 0.000 1.039 122 G HN -0.035 nan 8.290 nan 0.000 0.509 123 P HA 0.045 nan 4.420 nan 0.000 0.233 123 P C 1.084 178.377 177.300 -0.012 0.000 1.167 123 P CA 0.565 63.658 63.100 -0.011 0.000 0.770 123 P CB 0.436 32.133 31.700 -0.006 0.000 0.837 124 R N -0.900 119.591 120.500 -0.016 0.000 2.308 124 R HA 0.210 4.550 4.340 0.000 0.000 0.202 124 R C 1.659 177.946 176.300 -0.020 0.000 0.898 124 R CA 0.641 56.733 56.100 -0.013 0.000 1.046 124 R CB -0.222 30.074 30.300 -0.006 0.000 1.026 124 R HN 0.155 nan 8.270 nan 0.000 0.512 125 G N 2.378 111.160 108.800 -0.031 0.000 2.685 125 G HA2 -0.396 3.564 3.960 0.000 0.000 0.329 125 G HA3 -0.396 3.564 3.960 0.000 0.000 0.329 125 G C 0.938 175.816 174.900 -0.038 0.000 1.271 125 G CA 0.674 45.752 45.100 -0.036 0.000 1.003 125 G HN 0.235 nan 8.290 nan 0.000 0.549 126 L N 0.403 121.610 121.223 -0.026 0.000 2.081 126 L HA -0.111 4.229 4.340 0.000 0.000 0.212 126 L C 3.041 179.902 176.870 -0.014 0.000 1.080 126 L CA 2.225 57.053 54.840 -0.021 0.000 0.754 126 L CB -0.436 41.613 42.059 -0.016 0.000 0.893 126 L HN 0.523 nan 8.230 nan 0.000 0.433 127 K N -0.437 119.957 120.400 -0.010 0.000 2.283 127 K HA -0.107 4.214 4.320 0.000 0.000 0.202 127 K C 2.077 178.688 176.600 0.019 0.000 1.048 127 K CA 1.097 57.385 56.287 0.001 0.000 0.948 127 K CB -0.077 32.424 32.500 0.002 0.000 0.742 127 K HN 0.311 nan 8.250 nan 0.000 0.458 128 A N 0.703 123.526 122.820 0.006 0.000 1.975 128 A HA -0.037 4.284 4.320 0.000 0.000 0.215 128 A C 2.241 179.845 177.584 0.033 0.000 1.170 128 A CA 0.666 52.713 52.037 0.017 0.000 0.656 128 A CB -0.211 18.764 19.000 -0.042 0.000 0.821 128 A HN 0.028 nan 8.150 nan 0.000 0.449 129 V N -0.299 119.606 119.914 -0.015 0.000 2.295 129 V HA 0.157 4.277 4.120 0.000 0.000 0.246 129 V C 1.694 177.899 176.094 0.185 0.000 1.049 129 V CA 1.161 63.480 62.300 0.032 0.000 1.024 129 V CB -1.986 29.835 31.823 -0.004 0.000 0.648 129 V HN 1.202 nan 8.190 nan 0.000 0.447 130 G N 0.520 109.370 108.800 0.083 0.000 2.829 130 G HA2 -0.149 3.811 3.960 0.000 0.000 0.628 130 G HA3 -0.149 3.811 3.960 0.000 0.000 0.628 130 G C -1.640 173.211 174.900 -0.081 0.000 1.412 130 G CA -0.085 45.030 45.100 0.024 0.000 0.864 130 G HN 0.347 nan 8.290 nan 0.000 0.544 131 P HA 0.237 nan 4.420 nan 0.000 0.257 131 P C 0.335 177.336 177.300 -0.498 0.000 1.281 131 P CA 0.758 63.593 63.100 -0.442 0.000 0.826 131 P CB 0.015 31.356 31.700 -0.598 0.000 1.237 132 Y N -1.707 118.567 120.300 -0.043 0.000 2.481 132 Y HA 0.113 4.663 4.550 0.000 0.000 0.247 132 Y C 2.223 178.074 175.900 -0.081 0.000 1.151 132 Y CA -0.151 57.885 58.100 -0.106 0.000 1.238 132 Y CB -0.444 37.854 38.460 -0.270 0.000 1.179 132 Y HN -0.284 nan 8.280 nan 0.000 0.524 133 V N -1.060 118.914 119.914 0.098 0.000 2.427 133 V HA -0.225 3.895 4.120 0.000 0.000 0.248 133 V C 2.108 178.254 176.094 0.086 0.000 1.051 133 V CA 1.524 63.890 62.300 0.110 0.000 1.048 133 V CB -0.708 31.254 31.823 0.232 0.000 0.666 133 V HN 0.216 nan 8.190 nan 0.000 0.456 134 V N 1.155 121.121 119.914 0.085 0.000 2.233 134 V HA -0.290 3.831 4.120 0.000 0.000 0.247 134 V C 2.838 178.977 176.094 0.075 0.000 1.050 134 V CA 2.740 65.087 62.300 0.077 0.000 1.010 134 V CB -1.343 30.521 31.823 0.068 0.000 0.637 134 V HN 0.813 nan 8.190 nan 0.000 0.444 135 T N -1.891 112.724 114.554 0.103 0.000 2.915 135 T HA -0.197 4.153 4.350 0.000 0.000 0.269 135 T C 1.749 176.473 174.700 0.040 0.000 1.071 135 T CA 1.432 63.589 62.100 0.096 0.000 1.132 135 T CB -0.275 68.710 68.868 0.194 0.000 0.878 135 T HN 0.469 nan 8.240 nan 0.000 0.479 136 K N 1.168 121.555 120.400 -0.023 0.000 2.044 136 K HA 0.299 4.619 4.320 0.000 0.000 0.204 136 K C 2.691 179.295 176.600 0.007 0.000 1.049 136 K CA 1.107 57.316 56.287 -0.129 0.000 0.945 136 K CB -0.219 31.978 32.500 -0.504 0.000 0.724 136 K HN 0.419 nan 8.250 nan 0.000 0.440 137 A N 1.698 124.557 122.820 0.066 0.000 2.044 137 A HA 0.093 4.413 4.320 0.000 0.000 0.213 137 A C 1.182 178.817 177.584 0.085 0.000 1.169 137 A CA -0.111 51.996 52.037 0.116 0.000 0.724 137 A CB -0.411 18.680 19.000 0.151 0.000 0.840 137 A HN 0.351 nan 8.150 nan 0.000 0.463 138 M N -1.311 118.330 119.600 0.069 0.000 2.250 138 M HA 0.425 4.905 4.480 0.000 0.000 0.337 138 M C 0.930 177.266 176.300 0.060 0.000 1.161 138 M CA 0.481 55.817 55.300 0.060 0.000 1.088 138 M CB 0.459 33.091 32.600 0.053 0.000 1.639 138 M HN 0.079 nan 8.290 nan 0.000 0.447 139 A N 2.338 125.193 122.820 0.059 0.000 2.024 139 A HA -0.117 4.204 4.320 0.000 0.000 0.220 139 A C 2.072 179.696 177.584 0.066 0.000 1.164 139 A CA 1.985 54.060 52.037 0.062 0.000 0.643 139 A CB -0.909 18.126 19.000 0.058 0.000 0.806 139 A HN 1.031 nan 8.150 nan 0.000 0.451 140 S N -1.053 114.686 115.700 0.064 0.000 2.597 140 S HA 0.306 4.776 4.470 0.000 0.000 0.224 140 S C 1.656 176.294 174.600 0.064 0.000 0.955 140 S CA 0.646 58.889 58.200 0.071 0.000 0.933 140 S CB -0.321 62.924 63.200 0.074 0.000 0.788 140 S HN 0.576 nan 8.310 nan 0.000 0.488 141 G N 2.239 111.073 108.800 0.057 0.000 2.513 141 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 141 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 141 G C 1.318 176.250 174.900 0.053 0.000 1.160 141 G CA 1.304 46.433 45.100 0.048 0.000 0.767 141 G HN 0.485 nan 8.290 nan 0.000 0.571 142 V N 1.724 121.675 119.914 0.062 0.000 2.332 142 V HA -0.232 3.889 4.120 0.000 0.000 0.248 142 V C 3.273 179.414 176.094 0.079 0.000 1.055 142 V CA 2.567 64.911 62.300 0.073 0.000 1.038 142 V CB -0.590 31.277 31.823 0.073 0.000 0.651 142 V HN 0.658 nan 8.190 nan 0.000 0.450 143 S N 0.725 116.469 115.700 0.073 0.000 2.362 143 S HA -0.031 4.439 4.470 0.000 0.000 0.221 143 S C 2.154 176.794 174.600 0.067 0.000 1.032 143 S CA 1.052 59.292 58.200 0.067 0.000 0.973 143 S CB -0.505 62.734 63.200 0.066 0.000 0.849 143 S HN 0.541 nan 8.310 nan 0.000 0.465 144 A N 0.957 123.810 122.820 0.055 0.000 1.908 144 A HA -0.102 4.218 4.320 0.000 0.000 0.218 144 A C 2.392 179.987 177.584 0.018 0.000 1.181 144 A CA 1.689 53.742 52.037 0.028 0.000 0.627 144 A CB -1.555 17.453 19.000 0.013 0.000 0.818 144 A HN 0.712 nan 8.150 nan 0.000 0.445 145 C N -0.734 118.590 119.300 0.040 0.000 2.472 145 C HA 0.201 4.661 4.460 0.000 0.000 0.278 145 C C 2.282 177.357 174.990 0.140 0.000 1.447 145 C CA 0.559 59.606 59.018 0.048 0.000 1.773 145 C CB -1.345 26.424 27.740 0.048 0.000 1.793 145 C HN 0.577 nan 8.230 nan 0.000 0.544 146 L N -0.260 121.076 121.223 0.189 0.000 2.445 146 L HA 0.168 4.508 4.340 0.000 0.000 0.207 146 L C 2.823 179.876 176.870 0.304 0.000 1.053 146 L CA 0.969 56.012 54.840 0.340 0.000 0.841 146 L CB -1.202 41.032 42.059 0.292 0.000 1.074 146 L HN 0.156 nan 8.230 nan 0.000 0.479 147 A N 0.729 123.650 122.820 0.169 0.000 1.917 147 A HA -0.204 4.116 4.320 0.000 0.000 0.219 147 A C 2.333 179.998 177.584 0.136 0.000 1.182 147 A CA 2.604 54.726 52.037 0.142 0.000 0.633 147 A CB -0.885 18.167 19.000 0.086 0.000 0.819 147 A HN 0.379 nan 8.150 nan 0.000 0.448 148 T N 0.325 114.926 114.554 0.077 0.000 2.639 148 T HA -0.065 4.286 4.350 0.000 0.000 0.261 148 T C -0.084 174.630 174.700 0.024 0.000 1.053 148 T CA 1.652 63.767 62.100 0.025 0.000 1.158 148 T CB -1.154 67.676 68.868 -0.063 0.000 0.863 148 T HN 0.495 nan 8.240 nan 0.000 0.413 149 P HA -0.009 nan 4.420 nan 0.000 0.220 149 P C 0.796 178.011 177.300 -0.142 0.000 1.148 149 P CA 1.055 64.103 63.100 -0.087 0.000 0.803 149 P CB -0.268 31.372 31.700 -0.099 0.000 0.782 150 F N -0.177 119.810 119.950 0.061 0.000 2.811 150 F HA 0.177 4.704 4.527 0.000 0.000 0.301 150 F C 0.910 176.741 175.800 0.051 0.000 1.151 150 F CA 0.215 58.247 58.000 0.052 0.000 1.412 150 F CB -0.738 38.234 39.000 -0.048 0.000 1.113 150 F HN -0.205 nan 8.300 nan 0.000 0.579 151 K N 0.185 120.672 120.400 0.146 0.000 3.071 151 K HA -0.210 4.111 4.320 0.000 0.000 0.265 151 K C -0.359 176.294 176.600 0.087 0.000 1.060 151 K CA 0.290 56.615 56.287 0.064 0.000 0.767 151 K CB -2.076 30.386 32.500 -0.064 0.000 1.241 151 K HN 0.289 nan 8.250 nan 0.000 0.486 152 I N 0.415 121.100 120.570 0.193 0.000 2.496 152 I HA -0.027 4.143 4.170 0.000 0.000 0.285 152 I C 1.772 178.071 176.117 0.303 0.000 1.080 152 I CA 0.172 61.603 61.300 0.217 0.000 1.404 152 I CB 0.605 38.724 38.000 0.199 0.000 1.403 152 I HN 0.308 nan 8.210 nan 0.000 0.539 153 H N 3.749 122.858 119.070 0.065 0.000 2.885 153 H HA 0.159 4.715 4.556 0.000 0.000 0.260 153 H C 1.418 176.763 175.328 0.028 0.000 0.985 153 H CA 0.071 56.141 56.048 0.038 0.000 1.210 153 H CB 0.937 30.716 29.762 0.028 0.000 1.466 153 H HN 0.803 nan 8.280 nan 0.000 0.493 154 G N 1.180 110.064 108.800 0.139 0.000 2.803 154 G HA2 0.153 4.113 3.960 0.000 0.000 0.177 154 G HA3 0.153 4.113 3.960 0.000 0.000 0.177 154 G C 0.220 175.132 174.900 0.020 0.000 1.629 154 G CA 0.217 45.353 45.100 0.059 0.000 1.077 154 G HN 0.128 nan 8.290 nan 0.000 0.556 155 V N -0.782 119.113 119.914 -0.033 0.000 2.843 155 V HA 0.481 4.601 4.120 0.000 0.000 0.305 155 V C -0.233 175.764 176.094 -0.162 0.000 1.065 155 V CA -0.330 61.904 62.300 -0.111 0.000 1.116 155 V CB 1.265 32.948 31.823 -0.234 0.000 0.968 155 V HN 0.709 nan 8.190 nan 0.000 0.487 156 N N 3.307 121.902 118.700 -0.176 0.000 2.664 156 N HA 0.461 5.201 4.740 0.000 0.000 0.268 156 N C -1.246 174.259 175.510 -0.008 0.000 1.222 156 N CA -0.576 52.414 53.050 -0.100 0.000 0.805 156 N CB 1.003 39.498 38.487 0.014 0.000 1.399 156 N HN 0.990 nan 8.380 nan 0.000 0.547 157 Y N -1.074 119.248 120.300 0.037 0.000 2.750 157 Y HA 0.693 5.243 4.550 0.000 0.000 0.335 157 Y C -1.257 174.664 175.900 0.034 0.000 1.252 157 Y CA -1.214 56.905 58.100 0.031 0.000 1.064 157 Y CB 0.344 38.819 38.460 0.024 0.000 1.321 157 Y HN 0.067 nan 8.280 nan 0.000 0.451 158 S N 2.142 118.037 115.700 0.326 0.000 2.472 158 S HA 0.690 5.160 4.470 0.000 0.000 0.303 158 S C -0.821 173.914 174.600 0.226 0.000 1.099 158 S CA -0.697 57.631 58.200 0.213 0.000 1.077 158 S CB 0.913 64.193 63.200 0.133 0.000 1.031 158 S HN 0.473 nan 8.310 nan 0.000 0.487 159 I N 2.396 123.082 120.570 0.195 0.000 2.440 159 I HA 0.490 4.660 4.170 0.000 0.000 0.294 159 I C 0.472 176.660 176.117 0.118 0.000 0.995 159 I CA -0.282 61.106 61.300 0.145 0.000 1.306 159 I CB 1.313 39.411 38.000 0.163 0.000 1.407 159 I HN 0.547 nan 8.210 nan 0.000 0.501 160 S N 3.480 119.236 115.700 0.094 0.000 2.557 160 S HA 0.647 5.117 4.470 0.000 0.000 0.291 160 S C -0.349 174.312 174.600 0.100 0.000 1.116 160 S CA -0.356 57.901 58.200 0.096 0.000 0.992 160 S CB 0.950 64.198 63.200 0.080 0.000 1.028 160 S HN 0.713 nan 8.310 nan 0.000 0.484 161 S N 2.893 118.673 115.700 0.134 0.000 2.589 161 S HA 0.601 5.071 4.470 0.000 0.000 0.210 161 S C 0.642 175.329 174.600 0.145 0.000 0.803 161 S CA 0.061 58.355 58.200 0.157 0.000 1.061 161 S CB -0.270 63.085 63.200 0.259 0.000 1.637 161 S HN 1.992 nan 8.310 nan 0.000 0.462 162 A N 0.869 123.758 122.820 0.116 0.000 5.318 162 A HA -0.360 3.960 4.320 0.000 0.000 0.329 162 A C 1.762 179.370 177.584 0.040 0.000 1.789 162 A CA 1.556 53.640 52.037 0.078 0.000 0.711 162 A CB -2.242 16.805 19.000 0.079 0.000 1.398 162 A HN 1.526 nan 8.150 nan 0.000 0.392 163 C N 0.221 119.527 119.300 0.010 0.000 2.472 163 C HA 0.387 4.847 4.460 0.000 0.000 0.278 163 C C 2.803 177.810 174.990 0.029 0.000 1.447 163 C CA 1.098 60.159 59.018 0.072 0.000 1.773 163 C CB -1.778 26.087 27.740 0.208 0.000 1.793 163 C HN 1.300 nan 8.230 nan 0.000 0.544 164 A N 0.207 123.035 122.820 0.013 0.000 2.267 164 A HA 0.108 4.428 4.320 0.000 0.000 0.213 164 A C 1.951 179.539 177.584 0.006 0.000 1.192 164 A CA 0.957 52.959 52.037 -0.057 0.000 0.851 164 A CB -0.650 18.317 19.000 -0.055 0.000 0.881 164 A HN 0.445 nan 8.150 nan 0.000 0.494 165 T N 1.368 115.973 114.554 0.085 0.000 2.564 165 T HA -0.261 4.089 4.350 0.000 0.000 0.264 165 T C 2.265 177.014 174.700 0.082 0.000 1.100 165 T CA 2.728 64.899 62.100 0.117 0.000 1.171 165 T CB -0.442 68.477 68.868 0.085 0.000 0.863 165 T HN 0.807 nan 8.240 nan 0.000 0.430 166 S N 1.231 116.942 115.700 0.018 0.000 2.489 166 S HA 0.286 4.757 4.470 0.000 0.000 0.228 166 S C 2.286 176.854 174.600 -0.053 0.000 0.995 166 S CA 0.692 58.886 58.200 -0.010 0.000 0.934 166 S CB -0.333 62.848 63.200 -0.031 0.000 0.771 166 S HN 0.538 nan 8.310 nan 0.000 0.522 167 A N 2.046 124.813 122.820 -0.089 0.000 1.873 167 A HA -0.061 4.260 4.320 0.000 0.000 0.215 167 A C 1.933 179.443 177.584 -0.123 0.000 1.186 167 A CA 1.552 53.503 52.037 -0.143 0.000 0.616 167 A CB -1.163 17.711 19.000 -0.210 0.000 0.823 167 A HN 0.691 nan 8.150 nan 0.000 0.442 168 H N -1.697 117.393 119.070 0.034 0.000 2.457 168 H HA -0.118 4.438 4.556 0.000 0.000 0.294 168 H C 2.166 177.481 175.328 -0.022 0.000 1.064 168 H CA 1.171 57.261 56.048 0.071 0.000 1.330 168 H CB -0.180 29.657 29.762 0.125 0.000 1.395 168 H HN 0.540 nan 8.280 nan 0.000 0.541 169 C N 0.172 119.522 119.300 0.084 0.000 2.432 169 C HA -0.124 4.336 4.460 0.000 0.000 0.277 169 C C 2.677 177.625 174.990 -0.071 0.000 1.249 169 C CA 0.753 59.787 59.018 0.026 0.000 1.725 169 C CB -0.769 26.984 27.740 0.022 0.000 2.028 169 C HN 0.536 nan 8.230 nan 0.000 0.477 170 I N 1.044 121.538 120.570 -0.126 0.000 2.226 170 I HA -0.114 4.056 4.170 0.000 0.000 0.245 170 I C 2.713 178.635 176.117 -0.326 0.000 1.100 170 I CA 1.831 63.016 61.300 -0.191 0.000 1.374 170 I CB -0.914 36.980 38.000 -0.177 0.000 1.057 170 I HN 0.451 nan 8.210 nan 0.000 0.413 171 G N 0.374 108.832 108.800 -0.571 0.000 2.408 171 G HA2 -0.254 3.707 3.960 0.000 0.000 0.217 171 G HA3 -0.254 3.707 3.960 0.000 0.000 0.217 171 G C 1.493 175.975 174.900 -0.697 0.000 1.150 171 G CA 0.562 44.858 45.100 -1.340 0.000 0.776 171 G HN 0.330 nan 8.290 nan 0.000 0.542 172 N N 0.909 119.445 118.700 -0.274 0.000 2.188 172 N HA -0.075 4.665 4.740 0.000 0.000 0.184 172 N C 2.621 178.102 175.510 -0.048 0.000 1.018 172 N CA 1.027 54.060 53.050 -0.028 0.000 0.858 172 N CB -0.091 38.459 38.487 0.104 0.000 0.989 172 N HN 0.251 nan 8.380 nan 0.000 0.426 173 A N 0.893 123.650 122.820 -0.106 0.000 1.917 173 A HA -0.123 4.197 4.320 0.000 0.000 0.219 173 A C 2.470 179.986 177.584 -0.114 0.000 1.182 173 A CA 1.442 53.408 52.037 -0.118 0.000 0.633 173 A CB -0.865 18.050 19.000 -0.142 0.000 0.819 173 A HN 0.157 nan 8.150 nan 0.000 0.448 174 V N 0.141 119.970 119.914 -0.142 0.000 2.343 174 V HA -0.294 3.826 4.120 0.000 0.000 0.247 174 V C 2.388 178.459 176.094 -0.039 0.000 1.051 174 V CA 2.324 64.564 62.300 -0.099 0.000 1.036 174 V CB -0.950 30.803 31.823 -0.116 0.000 0.654 174 V HN 0.655 nan 8.190 nan 0.000 0.451 175 E N -0.460 119.733 120.200 -0.013 0.000 2.118 175 E HA -0.258 4.092 4.350 0.000 0.000 0.195 175 E C 2.374 178.988 176.600 0.022 0.000 0.992 175 E CA 1.171 57.596 56.400 0.041 0.000 0.804 175 E CB -0.171 29.584 29.700 0.091 0.000 0.741 175 E HN 0.554 nan 8.360 nan 0.000 0.458 176 Q N 0.220 120.021 119.800 0.000 0.000 2.124 176 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 176 Q C 2.272 178.255 176.000 -0.027 0.000 0.977 176 Q CA 1.003 56.801 55.803 -0.009 0.000 0.850 176 Q CB -0.184 28.535 28.738 -0.032 0.000 0.901 176 Q HN 0.302 nan 8.270 nan 0.000 0.429 177 I N 0.955 121.499 120.570 -0.045 0.000 2.202 177 I HA -0.265 3.905 4.170 0.000 0.000 0.242 177 I C 2.417 178.521 176.117 -0.022 0.000 1.091 177 I CA 1.264 62.534 61.300 -0.048 0.000 1.368 177 I CB -0.293 37.668 38.000 -0.065 0.000 1.058 177 I HN 0.190 nan 8.210 nan 0.000 0.410 178 Q N -0.182 119.614 119.800 -0.007 0.000 2.124 178 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 178 Q C 2.133 178.139 176.000 0.011 0.000 0.977 178 Q CA 1.257 57.065 55.803 0.008 0.000 0.850 178 Q CB -0.198 28.555 28.738 0.025 0.000 0.901 178 Q HN 0.480 nan 8.270 nan 0.000 0.429 179 L N -0.722 120.508 121.223 0.012 0.000 2.610 179 L HA 0.066 4.406 4.340 0.000 0.000 0.232 179 L C 1.200 178.074 176.870 0.007 0.000 1.149 179 L CA 0.414 55.262 54.840 0.014 0.000 0.872 179 L CB -0.156 41.916 42.059 0.022 0.000 0.992 179 L HN 0.432 nan 8.230 nan 0.000 0.447 180 G N 0.106 108.905 108.800 -0.002 0.000 2.155 180 G HA2 -0.342 3.619 3.960 0.000 0.000 0.257 180 G HA3 -0.342 3.619 3.960 0.000 0.000 0.257 180 G C 1.048 175.943 174.900 -0.009 0.000 0.983 180 G CA 0.686 45.782 45.100 -0.006 0.000 0.676 180 G HN 0.395 nan 8.290 nan 0.000 0.528 181 K N -0.813 119.582 120.400 -0.008 0.000 2.228 181 K HA 0.078 4.398 4.320 0.000 0.000 0.202 181 K C 0.968 177.554 176.600 -0.024 0.000 1.051 181 K CA 0.871 57.154 56.287 -0.006 0.000 0.960 181 K CB 0.039 32.543 32.500 0.007 0.000 0.743 181 K HN 0.442 nan 8.250 nan 0.000 0.458 182 Q N -0.241 119.531 119.800 -0.047 0.000 2.389 182 Q HA 0.134 4.474 4.340 0.000 0.000 0.277 182 Q C -0.538 175.387 176.000 -0.125 0.000 1.082 182 Q CA -0.359 55.395 55.803 -0.082 0.000 0.810 182 Q CB 2.020 30.702 28.738 -0.094 0.000 1.374 182 Q HN -0.052 nan 8.270 nan 0.000 0.422 183 D N 0.416 120.701 120.400 -0.191 0.000 2.262 183 D HA 0.233 4.873 4.640 0.000 0.000 0.212 183 D C 0.259 176.337 176.300 -0.369 0.000 0.964 183 D CA 0.913 54.720 54.000 -0.320 0.000 0.875 183 D CB 1.075 41.546 40.800 -0.549 0.000 0.996 183 D HN 0.374 nan 8.370 nan 0.000 0.497 184 I N 0.723 121.090 120.570 -0.339 0.000 2.569 184 I HA 0.237 4.408 4.170 0.000 0.000 0.290 184 I C -1.150 174.744 176.117 -0.373 0.000 1.088 184 I CA -0.745 60.320 61.300 -0.391 0.000 1.047 184 I CB 3.226 40.949 38.000 -0.462 0.000 1.237 184 I HN -0.408 nan 8.210 nan 0.000 0.421 185 V N 6.120 125.794 119.914 -0.401 0.000 2.483 185 V HA 0.393 4.513 4.120 0.000 0.000 0.297 185 V C -0.586 175.263 176.094 -0.408 0.000 1.027 185 V CA -0.626 61.477 62.300 -0.328 0.000 0.855 185 V CB 1.605 33.307 31.823 -0.200 0.000 0.995 185 V HN 0.377 nan 8.190 nan 0.000 0.424 186 F N 3.468 123.318 119.950 -0.166 0.000 2.472 186 F HA 0.632 5.159 4.527 0.000 0.000 0.364 186 F C 0.769 176.471 175.800 -0.164 0.000 1.090 186 F CA 0.030 57.915 58.000 -0.192 0.000 1.188 186 F CB 0.909 39.753 39.000 -0.260 0.000 1.105 186 F HN 0.566 nan 8.300 nan 0.000 0.536 187 A N 2.712 125.524 122.820 -0.014 0.000 2.371 187 A HA 0.931 5.251 4.320 0.000 0.000 0.311 187 A C 0.022 177.578 177.584 -0.047 0.000 1.068 187 A CA 0.103 52.111 52.037 -0.049 0.000 0.744 187 A CB 1.375 20.319 19.000 -0.094 0.000 1.239 187 A HN 1.012 nan 8.150 nan 0.000 0.435 188 G N -0.079 108.699 108.800 -0.036 0.000 2.512 188 G HA2 0.725 4.686 3.960 0.000 0.000 0.181 188 G HA3 0.725 4.686 3.960 0.000 0.000 0.181 188 G C -0.161 174.733 174.900 -0.011 0.000 1.173 188 G CA 0.405 45.482 45.100 -0.038 0.000 0.988 188 G HN 2.309 nan 8.290 nan 0.000 0.485 189 G N -2.073 106.726 108.800 -0.001 0.000 2.349 189 G HA2 0.784 4.744 3.960 0.000 0.000 0.294 189 G HA3 0.784 4.744 3.960 0.000 0.000 0.294 189 G C -0.588 174.342 174.900 0.049 0.000 1.380 189 G CA 0.587 45.705 45.100 0.028 0.000 0.811 189 G HN 1.983 nan 8.290 nan 0.000 0.519 190 G N -1.208 107.638 108.800 0.077 0.000 2.690 190 G HA2 0.688 4.648 3.960 0.000 0.000 0.291 190 G HA3 0.688 4.648 3.960 0.000 0.000 0.291 190 G C -1.838 173.136 174.900 0.123 0.000 1.403 190 G CA -0.386 44.792 45.100 0.129 0.000 0.864 190 G HN 0.659 nan 8.290 nan 0.000 0.480 191 E N -0.245 120.062 120.200 0.177 0.000 2.304 191 E HA 0.338 4.688 4.350 0.000 0.000 0.277 191 E C -0.150 176.579 176.600 0.216 0.000 0.898 191 E CA -0.691 55.791 56.400 0.138 0.000 0.764 191 E CB 1.563 31.304 29.700 0.068 0.000 1.216 191 E HN 0.699 nan 8.360 nan 0.000 0.419 192 E N 3.093 123.377 120.200 0.141 0.000 2.392 192 E HA 0.341 4.691 4.350 0.000 0.000 0.256 192 E C -0.788 175.872 176.600 0.100 0.000 1.145 192 E CA -0.733 55.744 56.400 0.128 0.000 0.929 192 E CB 1.044 30.770 29.700 0.044 0.000 0.998 192 E HN 0.260 nan 8.360 nan 0.000 0.442 193 L N 2.454 123.713 121.223 0.061 0.000 2.372 193 L HA 0.470 4.811 4.340 0.000 0.000 0.274 193 L C -1.401 175.495 176.870 0.044 0.000 0.988 193 L CA -0.293 54.544 54.840 -0.006 0.000 0.833 193 L CB 1.038 42.961 42.059 -0.227 0.000 1.236 193 L HN 0.934 nan 8.230 nan 0.000 0.410 194 C N 2.257 121.652 119.300 0.158 0.000 3.283 194 C HA 0.389 4.849 4.460 0.000 0.000 0.359 194 C C 1.033 176.128 174.990 0.176 0.000 1.160 194 C CA -0.971 58.139 59.018 0.154 0.000 1.232 194 C CB 0.458 28.156 27.740 -0.070 0.000 1.571 194 C HN 1.084 nan 8.230 nan 0.000 0.522 195 W N 1.232 122.645 121.300 0.189 0.000 2.374 195 W HA -0.019 4.641 4.660 0.000 0.000 0.288 195 W C 1.049 177.635 176.519 0.112 0.000 1.218 195 W CA 1.950 59.370 57.345 0.126 0.000 1.245 195 W CB -1.023 28.472 29.460 0.059 0.000 1.126 195 W HN 0.894 nan 8.180 nan 0.000 0.545 196 E N 0.832 120.478 120.200 -0.923 0.000 2.070 196 E HA -0.272 4.078 4.350 0.000 0.000 0.197 196 E C 2.365 178.827 176.600 -0.229 0.000 1.004 196 E CA 2.825 58.693 56.400 -0.887 0.000 0.805 196 E CB -0.731 28.457 29.700 -0.854 0.000 0.744 196 E HN 0.361 nan 8.360 nan 0.000 0.451 197 M N -0.511 119.043 119.600 -0.076 0.000 2.248 197 M HA 0.057 4.538 4.480 0.000 0.000 0.265 197 M C 2.125 178.594 176.300 0.281 0.000 1.079 197 M CA 1.330 56.695 55.300 0.108 0.000 1.150 197 M CB 0.064 32.764 32.600 0.166 0.000 1.366 197 M HN 0.162 nan 8.290 nan 0.000 0.433 198 A N 0.369 123.365 122.820 0.294 0.000 1.940 198 A HA -0.246 4.074 4.320 0.000 0.000 0.219 198 A C 2.324 180.104 177.584 0.326 0.000 1.176 198 A CA 1.884 54.137 52.037 0.359 0.000 0.631 198 A CB -1.767 17.412 19.000 0.299 0.000 0.814 198 A HN 0.876 nan 8.150 nan 0.000 0.446 199 C N -0.798 118.670 119.300 0.280 0.000 2.432 199 C HA -0.000 4.460 4.460 0.000 0.000 0.280 199 C C 2.136 177.225 174.990 0.165 0.000 1.353 199 C CA 0.921 60.081 59.018 0.237 0.000 1.766 199 C CB -1.463 26.463 27.740 0.310 0.000 1.924 199 C HN 0.652 nan 8.230 nan 0.000 0.509 200 E N 0.586 120.860 120.200 0.122 0.000 2.072 200 E HA -0.070 4.280 4.350 0.000 0.000 0.191 200 E C 1.781 178.349 176.600 -0.053 0.000 0.985 200 E CA 1.429 57.819 56.400 -0.017 0.000 0.801 200 E CB -0.326 29.289 29.700 -0.142 0.000 0.750 200 E HN 0.777 nan 8.360 nan 0.000 0.452 201 F N 1.233 121.265 119.950 0.136 0.000 2.186 201 F HA -0.162 4.365 4.527 0.000 0.000 0.299 201 F C 2.261 178.092 175.800 0.052 0.000 1.090 201 F CA 0.990 59.076 58.000 0.144 0.000 1.307 201 F CB -0.121 38.963 39.000 0.140 0.000 1.019 201 F HN -0.020 nan 8.300 nan 0.000 0.489 202 D N 0.321 120.845 120.400 0.206 0.000 2.144 202 D HA -0.144 4.496 4.640 0.000 0.000 0.199 202 D C 2.219 178.568 176.300 0.081 0.000 0.984 202 D CA 1.264 55.327 54.000 0.105 0.000 0.834 202 D CB -0.227 40.632 40.800 0.099 0.000 0.955 202 D HN 0.181 nan 8.370 nan 0.000 0.465 203 A N 0.503 123.371 122.820 0.080 0.000 2.067 203 A HA -0.079 4.241 4.320 0.000 0.000 0.219 203 A C 2.154 179.761 177.584 0.037 0.000 1.158 203 A CA 1.412 53.480 52.037 0.051 0.000 0.661 203 A CB -0.680 18.346 19.000 0.044 0.000 0.801 203 A HN 0.489 nan 8.150 nan 0.000 0.452 204 M N -3.097 116.532 119.600 0.048 0.000 2.428 204 M HA 0.444 4.925 4.480 0.000 0.000 0.239 204 M C 1.063 177.400 176.300 0.061 0.000 1.121 204 M CA 0.675 55.998 55.300 0.038 0.000 1.019 204 M CB 0.059 32.668 32.600 0.015 0.000 1.485 204 M HN 0.540 nan 8.290 nan 0.000 0.484 205 G N 0.902 109.743 108.800 0.068 0.000 2.147 205 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 205 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 205 G C 0.753 175.698 174.900 0.076 0.000 1.005 205 G CA 0.338 45.473 45.100 0.058 0.000 0.713 205 G HN 0.757 nan 8.290 nan 0.000 0.515 206 A N -0.930 121.958 122.820 0.114 0.000 2.132 206 A HA 0.633 4.954 4.320 0.000 0.000 0.213 206 A C 1.241 178.713 177.584 -0.186 0.000 1.154 206 A CA 0.671 52.793 52.037 0.141 0.000 0.753 206 A CB 0.152 19.434 19.000 0.471 0.000 0.826 206 A HN 0.622 nan 8.150 nan 0.000 0.469 207 L N 0.146 121.235 121.223 -0.223 0.000 2.343 207 L HA 0.329 4.669 4.340 0.000 0.000 0.275 207 L C 0.654 177.446 176.870 -0.130 0.000 1.056 207 L CA -0.564 54.072 54.840 -0.340 0.000 0.804 207 L CB 1.663 43.573 42.059 -0.249 0.000 1.203 207 L HN 0.182 nan 8.230 nan 0.000 0.440 208 S N 0.365 116.011 115.700 -0.089 0.000 2.533 208 S HA 0.117 4.587 4.470 0.000 0.000 0.282 208 S C 0.805 175.405 174.600 -0.000 0.000 1.304 208 S CA 0.175 58.389 58.200 0.023 0.000 1.063 208 S CB 0.470 63.728 63.200 0.097 0.000 0.881 208 S HN 0.825 nan 8.310 nan 0.000 0.493 209 T N 1.667 116.215 114.554 -0.010 0.000 3.009 209 T HA 0.313 4.664 4.350 0.000 0.000 0.267 209 T C 0.971 175.589 174.700 -0.137 0.000 0.942 209 T CA -0.511 61.533 62.100 -0.092 0.000 0.883 209 T CB 0.033 68.842 68.868 -0.099 0.000 1.192 209 T HN 0.532 nan 8.240 nan 0.000 0.524 210 K N 0.753 121.048 120.400 -0.174 0.000 2.459 210 K HA 0.184 4.505 4.320 0.000 0.000 0.193 210 K C -0.161 176.092 176.600 -0.577 0.000 1.030 210 K CA 0.510 56.539 56.287 -0.429 0.000 1.026 210 K CB -0.000 32.113 32.500 -0.645 0.000 0.809 210 K HN 0.575 nan 8.250 nan 0.000 0.504 211 Y N 0.127 120.416 120.300 -0.019 0.000 2.716 211 Y HA 0.218 4.768 4.550 0.000 0.000 0.260 211 Y C 1.089 177.001 175.900 0.020 0.000 1.141 211 Y CA -0.578 57.524 58.100 0.003 0.000 1.168 211 Y CB 0.163 38.632 38.460 0.016 0.000 1.189 211 Y HN -0.046 nan 8.280 nan 0.000 0.549 212 N N 0.747 119.499 118.700 0.086 0.000 2.205 212 N HA -0.162 4.578 4.740 0.000 0.000 0.186 212 N C 0.887 176.502 175.510 0.175 0.000 1.015 212 N CA 1.535 54.664 53.050 0.133 0.000 0.862 212 N CB 0.018 38.534 38.487 0.049 0.000 0.986 212 N HN 0.450 nan 8.380 nan 0.000 0.429 213 D N -0.340 120.117 120.400 0.094 0.000 2.224 213 D HA -0.038 4.602 4.640 0.000 0.000 0.205 213 D C 0.586 176.926 176.300 0.066 0.000 0.965 213 D CA 0.925 54.955 54.000 0.049 0.000 0.852 213 D CB -0.071 40.738 40.800 0.015 0.000 0.947 213 D HN 0.328 nan 8.370 nan 0.000 0.494 214 T N -1.990 112.634 114.554 0.116 0.000 3.390 214 T HA 0.357 4.708 4.350 0.000 0.000 0.351 214 T C -2.291 172.487 174.700 0.130 0.000 1.759 214 T CA -1.788 60.380 62.100 0.113 0.000 1.561 214 T CB 1.766 70.704 68.868 0.117 0.000 1.011 214 T HN -0.257 nan 8.240 nan 0.000 0.689 215 P HA -0.140 nan 4.420 nan 0.000 0.216 215 P C 1.324 178.682 177.300 0.097 0.000 1.150 215 P CA 1.228 64.416 63.100 0.146 0.000 0.843 215 P CB 0.155 31.963 31.700 0.180 0.000 0.787 216 E N -0.781 119.461 120.200 0.071 0.000 2.418 216 E HA -0.092 4.258 4.350 0.000 0.000 0.197 216 E C 1.237 177.833 176.600 -0.007 0.000 1.026 216 E CA 0.603 57.024 56.400 0.036 0.000 0.862 216 E CB -0.126 29.593 29.700 0.031 0.000 0.799 216 E HN 0.267 nan 8.360 nan 0.000 0.518 217 K N -0.227 120.158 120.400 -0.025 0.000 2.358 217 K HA 0.212 4.533 4.320 0.000 0.000 0.197 217 K C 1.557 177.976 176.600 -0.301 0.000 1.025 217 K CA 0.237 56.446 56.287 -0.130 0.000 1.104 217 K CB 0.692 33.130 32.500 -0.103 0.000 0.855 217 K HN 0.009 nan 8.250 nan 0.000 0.531 218 A N 1.214 123.949 122.820 -0.143 0.000 1.873 218 A HA -0.055 4.265 4.320 0.000 0.000 0.215 218 A C 1.467 178.976 177.584 -0.125 0.000 1.186 218 A CA 1.091 53.060 52.037 -0.112 0.000 0.616 218 A CB -0.169 18.887 19.000 0.094 0.000 0.823 218 A HN 0.171 nan 8.150 nan 0.000 0.442 219 S N 0.276 115.935 115.700 -0.067 0.000 2.439 219 S HA 0.462 4.932 4.470 0.000 0.000 0.282 219 S C 0.200 174.742 174.600 -0.097 0.000 1.170 219 S CA -0.576 57.596 58.200 -0.047 0.000 1.054 219 S CB -0.097 63.099 63.200 -0.006 0.000 0.956 219 S HN 0.513 nan 8.310 nan 0.000 0.490 220 R N 2.294 122.729 120.500 -0.109 0.000 2.570 220 R HA 0.204 4.544 4.340 0.000 0.000 0.246 220 R C -0.797 175.435 176.300 -0.114 0.000 1.417 220 R CA -0.627 55.404 56.100 -0.115 0.000 1.525 220 R CB -0.917 29.285 30.300 -0.163 0.000 1.403 220 R HN 0.398 nan 8.270 nan 0.000 0.754 221 T N 1.712 116.153 114.554 -0.189 0.000 2.905 221 T HA -0.031 4.319 4.350 0.000 0.000 0.299 221 T C 0.140 174.623 174.700 -0.363 0.000 1.024 221 T CA 1.029 62.883 62.100 -0.410 0.000 1.151 221 T CB -0.158 68.328 68.868 -0.638 0.000 0.987 221 T HN 0.627 nan 8.240 nan 0.000 0.535 222 Y N -1.312 118.994 120.300 0.011 0.000 4.936 222 Y HA -0.247 4.303 4.550 0.000 0.000 0.266 222 Y C 0.719 176.622 175.900 0.004 0.000 0.909 222 Y CA 0.424 58.530 58.100 0.010 0.000 1.828 222 Y CB -1.662 36.802 38.460 0.008 0.000 1.283 222 Y HN 0.687 nan 8.280 nan 0.000 0.511 223 D N 1.007 121.460 120.400 0.088 0.000 2.350 223 D HA 0.524 5.164 4.640 0.000 0.000 0.249 223 D C 1.178 177.495 176.300 0.028 0.000 1.119 223 D CA 0.738 54.775 54.000 0.062 0.000 0.886 223 D CB 1.395 42.217 40.800 0.037 0.000 1.195 223 D HN 0.251 nan 8.370 nan 0.000 0.437 224 A N 3.161 125.964 122.820 -0.028 0.000 2.076 224 A HA -0.178 4.142 4.320 0.000 0.000 0.220 224 A C 1.075 178.441 177.584 -0.364 0.000 1.160 224 A CA 1.390 53.303 52.037 -0.206 0.000 0.653 224 A CB -0.547 18.266 19.000 -0.312 0.000 0.801 224 A HN 0.792 nan 8.150 nan 0.000 0.455 225 H N -0.884 118.243 119.070 0.096 0.000 2.486 225 H HA 0.192 4.749 4.556 0.000 0.000 0.284 225 H C 0.526 175.970 175.328 0.193 0.000 1.103 225 H CA -0.312 55.824 56.048 0.145 0.000 1.089 225 H CB 0.068 29.941 29.762 0.184 0.000 1.603 225 H HN 0.589 nan 8.280 nan 0.000 0.557 226 R N 1.769 122.365 120.500 0.161 0.000 2.640 226 R HA -0.019 4.321 4.340 0.000 0.000 0.270 226 R C -0.521 175.883 176.300 0.173 0.000 1.024 226 R CA 0.586 56.766 56.100 0.133 0.000 1.085 226 R CB 0.468 30.799 30.300 0.052 0.000 0.963 226 R HN 0.270 nan 8.270 nan 0.000 0.426 227 D N 1.385 121.902 120.400 0.196 0.000 2.760 227 D HA 0.231 4.871 4.640 0.000 0.000 0.314 227 D C 0.095 176.463 176.300 0.112 0.000 1.464 227 D CA 0.098 54.191 54.000 0.156 0.000 0.797 227 D CB 0.461 41.358 40.800 0.163 0.000 1.149 227 D HN 0.908 nan 8.370 nan 0.000 0.455 228 G N 0.491 109.358 108.800 0.112 0.000 2.392 228 G HA2 0.204 4.164 3.960 0.000 0.000 0.677 228 G HA3 0.204 4.164 3.960 0.000 0.000 0.677 228 G C -0.549 174.412 174.900 0.102 0.000 1.334 228 G CA -0.701 44.456 45.100 0.095 0.000 0.961 228 G HN 0.313 nan 8.290 nan 0.000 0.616 229 F N -0.507 119.493 119.950 0.082 0.000 2.378 229 F HA 0.787 5.315 4.527 0.000 0.000 0.319 229 F C 0.300 176.131 175.800 0.052 0.000 1.155 229 F CA -1.347 56.683 58.000 0.051 0.000 1.157 229 F CB 1.147 40.189 39.000 0.069 0.000 1.252 229 F HN 0.395 nan 8.300 nan 0.000 0.550 230 V N 4.148 124.234 119.914 0.287 0.000 2.347 230 V HA 0.244 4.364 4.120 0.000 0.000 0.280 230 V C 0.054 176.334 176.094 0.310 0.000 1.021 230 V CA -0.769 61.641 62.300 0.183 0.000 0.847 230 V CB 0.971 32.881 31.823 0.145 0.000 0.990 230 V HN 0.800 nan 8.190 nan 0.000 0.444 231 I N 5.057 125.760 120.570 0.221 0.000 2.692 231 I HA 0.493 4.664 4.170 0.000 0.000 0.284 231 I C 0.506 176.729 176.117 0.176 0.000 1.159 231 I CA 0.989 62.421 61.300 0.220 0.000 1.423 231 I CB 0.792 38.872 38.000 0.134 0.000 1.380 231 I HN 0.807 nan 8.210 nan 0.000 0.580 232 A N 4.625 127.493 122.820 0.081 0.000 2.569 232 A HA 0.929 5.249 4.320 0.000 0.000 0.290 232 A C -0.573 176.980 177.584 -0.052 0.000 1.136 232 A CA -0.090 51.950 52.037 0.006 0.000 0.710 232 A CB 1.134 20.143 19.000 0.015 0.000 1.303 232 A HN 0.916 nan 8.150 nan 0.000 0.413 233 G N -1.797 106.927 108.800 -0.126 0.000 2.730 233 G HA2 0.918 4.879 3.960 0.000 0.000 0.289 233 G HA3 0.918 4.879 3.960 0.000 0.000 0.289 233 G C -0.085 174.662 174.900 -0.255 0.000 1.341 233 G CA -0.225 44.808 45.100 -0.110 0.000 0.932 233 G HN 2.256 nan 8.290 nan 0.000 0.481 234 G N -2.054 106.563 108.800 -0.305 0.000 2.350 234 G HA2 0.620 4.580 3.960 0.000 0.000 0.282 234 G HA3 0.620 4.580 3.960 0.000 0.000 0.282 234 G C -0.412 174.417 174.900 -0.118 0.000 1.314 234 G CA 0.219 45.002 45.100 -0.528 0.000 0.915 234 G HN 1.936 nan 8.290 nan 0.000 0.499 235 G N -1.788 106.961 108.800 -0.085 0.000 2.692 235 G HA2 0.996 4.956 3.960 0.000 0.000 0.291 235 G HA3 0.996 4.956 3.960 0.000 0.000 0.291 235 G C -0.377 174.508 174.900 -0.025 0.000 1.423 235 G CA 0.337 45.459 45.100 0.037 0.000 0.843 235 G HN 1.994 nan 8.290 nan 0.000 0.486 236 G N -1.236 107.548 108.800 -0.028 0.000 2.704 236 G HA2 0.701 4.661 3.960 0.000 0.000 0.293 236 G HA3 0.701 4.661 3.960 0.000 0.000 0.293 236 G C -1.682 173.181 174.900 -0.061 0.000 1.421 236 G CA -0.699 44.360 45.100 -0.069 0.000 0.870 236 G HN 0.879 nan 8.290 nan 0.000 0.492 237 M N 0.826 120.379 119.600 -0.078 0.000 2.365 237 M HA 0.586 5.067 4.480 0.000 0.000 0.288 237 M C -0.941 175.312 176.300 -0.079 0.000 1.152 237 M CA -0.685 54.572 55.300 -0.072 0.000 0.948 237 M CB 2.216 34.764 32.600 -0.086 0.000 1.729 237 M HN 1.097 nan 8.290 nan 0.000 0.487 238 V N 1.794 121.665 119.914 -0.073 0.000 2.864 238 V HA 0.911 5.031 4.120 0.000 0.000 0.314 238 V C -1.035 175.019 176.094 -0.067 0.000 1.073 238 V CA -0.918 61.331 62.300 -0.086 0.000 0.956 238 V CB 1.847 33.594 31.823 -0.126 0.000 1.023 238 V HN 0.599 nan 8.190 nan 0.000 0.435 239 V N 3.846 123.712 119.914 -0.080 0.000 2.368 239 V HA 0.339 4.459 4.120 0.000 0.000 0.266 239 V C 0.195 176.174 176.094 -0.192 0.000 1.045 239 V CA -0.330 61.853 62.300 -0.194 0.000 0.899 239 V CB 0.979 32.697 31.823 -0.174 0.000 1.006 239 V HN 0.731 nan 8.190 nan 0.000 0.470 240 V N 5.104 124.872 119.914 -0.244 0.000 2.406 240 V HA 0.468 4.589 4.120 0.000 0.000 0.272 240 V C 0.066 176.030 176.094 -0.218 0.000 1.043 240 V CA -0.286 61.900 62.300 -0.190 0.000 0.915 240 V CB 1.288 33.007 31.823 -0.174 0.000 0.988 240 V HN 0.986 nan 8.190 nan 0.000 0.466 241 E N 2.905 123.013 120.200 -0.153 0.000 2.292 241 E HA 0.316 4.666 4.350 0.000 0.000 0.272 241 E C -0.751 175.798 176.600 -0.085 0.000 0.881 241 E CA -0.706 55.609 56.400 -0.142 0.000 0.754 241 E CB 1.759 31.401 29.700 -0.097 0.000 1.201 241 E HN 0.699 nan 8.360 nan 0.000 0.425 242 E N 3.965 124.113 120.200 -0.086 0.000 2.384 242 E HA -0.035 4.316 4.350 0.000 0.000 0.266 242 E C 0.741 177.350 176.600 0.015 0.000 1.012 242 E CA -0.067 56.312 56.400 -0.035 0.000 0.901 242 E CB 1.105 30.783 29.700 -0.036 0.000 0.967 242 E HN 0.661 nan 8.360 nan 0.000 0.435 243 L N 5.653 126.879 121.223 0.006 0.000 1.990 243 L HA -0.223 4.117 4.340 0.000 0.000 0.213 243 L C 1.932 178.815 176.870 0.021 0.000 1.072 243 L CA 1.927 56.771 54.840 0.006 0.000 0.755 243 L CB -0.339 41.718 42.059 -0.004 0.000 0.889 243 L HN 0.551 nan 8.230 nan 0.000 0.432 244 E N -1.068 119.150 120.200 0.029 0.000 2.077 244 E HA -0.267 4.083 4.350 0.000 0.000 0.193 244 E C 2.200 178.819 176.600 0.033 0.000 0.989 244 E CA 1.340 57.754 56.400 0.023 0.000 0.800 244 E CB -0.711 29.002 29.700 0.022 0.000 0.746 244 E HN 0.679 nan 8.360 nan 0.000 0.452 245 H N 0.685 119.739 119.070 -0.026 0.000 2.352 245 H HA -0.085 4.471 4.556 0.000 0.000 0.299 245 H C 1.874 177.185 175.328 -0.029 0.000 1.097 245 H CA 1.831 57.863 56.048 -0.027 0.000 1.311 245 H CB 0.202 29.943 29.762 -0.034 0.000 1.377 245 H HN 0.142 nan 8.280 nan 0.000 0.504 246 A N 1.040 123.911 122.820 0.086 0.000 1.873 246 A HA -0.081 4.239 4.320 0.000 0.000 0.215 246 A C 2.892 180.459 177.584 -0.029 0.000 1.186 246 A CA 1.105 53.159 52.037 0.028 0.000 0.616 246 A CB -0.819 18.192 19.000 0.017 0.000 0.823 246 A HN 0.395 nan 8.150 nan 0.000 0.442 247 L N -0.694 120.512 121.223 -0.029 0.000 2.017 247 L HA -0.213 4.127 4.340 0.000 0.000 0.208 247 L C 3.134 179.973 176.870 -0.052 0.000 1.073 247 L CA 1.101 55.919 54.840 -0.037 0.000 0.745 247 L CB -0.656 41.386 42.059 -0.027 0.000 0.894 247 L HN 0.445 nan 8.230 nan 0.000 0.432 248 A N 1.201 123.976 122.820 -0.075 0.000 1.917 248 A HA -0.239 4.082 4.320 0.000 0.000 0.219 248 A C 2.270 179.793 177.584 -0.102 0.000 1.182 248 A CA 2.130 54.110 52.037 -0.094 0.000 0.633 248 A CB -0.596 18.326 19.000 -0.130 0.000 0.819 248 A HN 0.596 nan 8.150 nan 0.000 0.448 249 R N -1.366 119.056 120.500 -0.130 0.000 2.317 249 R HA 0.342 4.682 4.340 0.000 0.000 0.208 249 R C 1.027 177.297 176.300 -0.050 0.000 0.914 249 R CA 0.737 56.778 56.100 -0.099 0.000 1.060 249 R CB -0.550 29.674 30.300 -0.127 0.000 1.015 249 R HN 0.870 nan 8.270 nan 0.000 0.498 250 G N 0.699 109.473 108.800 -0.043 0.000 2.160 250 G HA2 -0.312 3.649 3.960 0.000 0.000 0.244 250 G HA3 -0.312 3.649 3.960 0.000 0.000 0.244 250 G C 0.284 175.178 174.900 -0.010 0.000 1.022 250 G CA 0.044 45.130 45.100 -0.024 0.000 0.741 250 G HN 0.706 nan 8.290 nan 0.000 0.508 251 A N 0.293 123.107 122.820 -0.011 0.000 2.483 251 A HA 0.463 4.784 4.320 0.000 0.000 0.238 251 A C 0.722 178.309 177.584 0.004 0.000 1.070 251 A CA 0.356 52.397 52.037 0.007 0.000 0.770 251 A CB 0.130 19.132 19.000 0.004 0.000 1.008 251 A HN 1.022 nan 8.150 nan 0.000 0.497 252 H N 1.952 120.969 119.070 -0.087 0.000 2.819 252 H HA 0.371 4.927 4.556 0.000 0.000 0.303 252 H C -1.082 174.132 175.328 -0.190 0.000 1.058 252 H CA -0.032 55.920 56.048 -0.160 0.000 1.471 252 H CB 0.323 29.956 29.762 -0.215 0.000 1.480 252 H HN 0.446 nan 8.280 nan 0.000 0.517 253 I N 6.387 126.568 120.570 -0.647 0.000 2.336 253 I HA 0.003 4.174 4.170 0.000 0.000 0.292 253 I C 0.163 175.864 176.117 -0.693 0.000 0.991 253 I CA -0.416 60.593 61.300 -0.486 0.000 1.227 253 I CB 1.198 39.066 38.000 -0.219 0.000 1.366 253 I HN 0.642 nan 8.210 nan 0.000 0.466 254 Y N 4.722 124.799 120.300 -0.372 0.000 2.176 254 Y HA 0.347 4.897 4.550 0.000 0.000 0.291 254 Y C 1.227 177.041 175.900 -0.142 0.000 1.122 254 Y CA 1.004 58.968 58.100 -0.225 0.000 1.128 254 Y CB 0.023 38.424 38.460 -0.097 0.000 1.005 254 Y HN 0.636 nan 8.280 nan 0.000 0.509 255 A N -0.804 122.048 122.820 0.054 0.000 2.601 255 A HA 0.402 4.722 4.320 0.000 0.000 0.291 255 A C -1.436 176.146 177.584 -0.002 0.000 1.075 255 A CA -0.829 51.218 52.037 0.016 0.000 0.671 255 A CB 0.840 19.860 19.000 0.033 0.000 1.277 255 A HN 0.086 nan 8.150 nan 0.000 0.417 256 E N 0.822 121.017 120.200 -0.007 0.000 2.266 256 E HA 0.450 4.800 4.350 0.000 0.000 0.277 256 E C -0.695 175.902 176.600 -0.004 0.000 1.018 256 E CA -0.700 55.694 56.400 -0.009 0.000 0.840 256 E CB 0.590 30.287 29.700 -0.006 0.000 1.082 256 E HN 0.467 nan 8.360 nan 0.000 0.395 257 I N 6.595 127.158 120.570 -0.011 0.000 2.389 257 I HA -0.036 4.134 4.170 0.000 0.000 0.295 257 I C 1.197 177.325 176.117 0.017 0.000 1.117 257 I CA 0.263 61.561 61.300 -0.004 0.000 1.317 257 I CB 0.122 38.106 38.000 -0.028 0.000 1.431 257 I HN 0.463 nan 8.210 nan 0.000 0.521 258 V N 3.357 123.288 119.914 0.029 0.000 3.590 258 V HA 0.503 4.623 4.120 0.000 0.000 0.265 258 V C 0.795 176.924 176.094 0.058 0.000 1.239 258 V CA 0.390 62.714 62.300 0.039 0.000 1.117 258 V CB 0.128 31.971 31.823 0.033 0.000 0.818 258 V HN 0.700 nan 8.190 nan 0.000 0.451 259 G N -0.533 108.310 108.800 0.071 0.000 2.753 259 G HA2 0.538 4.499 3.960 0.000 0.000 0.297 259 G HA3 0.538 4.499 3.960 0.000 0.000 0.297 259 G C -2.287 172.707 174.900 0.157 0.000 1.430 259 G CA -0.558 44.597 45.100 0.092 0.000 1.040 259 G HN 0.296 nan 8.290 nan 0.000 0.530 260 Y N 1.538 121.842 120.300 0.007 0.000 2.315 260 Y HA 0.665 5.215 4.550 0.000 0.000 0.324 260 Y C -0.032 175.877 175.900 0.016 0.000 1.062 260 Y CA -1.287 56.817 58.100 0.007 0.000 1.159 260 Y CB 1.650 40.121 38.460 0.017 0.000 1.145 260 Y HN 0.798 nan 8.280 nan 0.000 0.442 261 G N 3.267 111.960 108.800 -0.178 0.000 2.356 261 G HA2 0.695 4.655 3.960 0.000 0.000 0.322 261 G HA3 0.695 4.655 3.960 0.000 0.000 0.322 261 G C -1.486 173.185 174.900 -0.381 0.000 1.125 261 G CA -0.505 44.427 45.100 -0.279 0.000 0.885 261 G HN 1.113 nan 8.290 nan 0.000 0.467 262 A N 1.826 124.437 122.820 -0.348 0.000 2.446 262 A HA 0.828 5.148 4.320 0.000 0.000 0.282 262 A C 0.041 177.607 177.584 -0.029 0.000 1.102 262 A CA -0.116 51.860 52.037 -0.101 0.000 0.737 262 A CB 1.225 20.151 19.000 -0.123 0.000 1.212 262 A HN 1.453 nan 8.150 nan 0.000 0.434 263 T N -1.380 113.202 114.554 0.047 0.000 2.742 263 T HA 0.860 5.211 4.350 0.000 0.000 0.282 263 T C -0.245 174.478 174.700 0.038 0.000 1.025 263 T CA -0.497 61.612 62.100 0.016 0.000 1.020 263 T CB 1.769 70.629 68.868 -0.014 0.000 1.317 263 T HN 1.295 nan 8.240 nan 0.000 0.538 264 S N -0.978 114.728 115.700 0.010 0.000 2.541 264 S HA 0.456 4.926 4.470 0.000 0.000 0.280 264 S C -0.172 174.425 174.600 -0.006 0.000 1.112 264 S CA -0.605 57.603 58.200 0.013 0.000 0.925 264 S CB 1.602 64.806 63.200 0.007 0.000 1.067 264 S HN 0.702 nan 8.310 nan 0.000 0.479 265 D N 2.857 123.254 120.400 -0.005 0.000 2.123 265 D HA 0.141 4.781 4.640 0.000 0.000 0.200 265 D C 1.505 177.798 176.300 -0.011 0.000 0.976 265 D CA 1.539 55.528 54.000 -0.019 0.000 0.831 265 D CB -0.533 40.257 40.800 -0.017 0.000 0.974 265 D HN 1.036 nan 8.370 nan 0.000 0.469 266 G N 0.076 108.876 108.800 -0.001 0.000 2.356 266 G HA2 -0.126 3.835 3.960 0.000 0.000 0.296 266 G HA3 -0.126 3.835 3.960 0.000 0.000 0.296 266 G C 0.659 175.557 174.900 -0.003 0.000 1.022 266 G CA 0.939 46.039 45.100 -0.001 0.000 0.961 266 G HN 0.606 nan 8.290 nan 0.000 0.510 267 A N -1.090 121.729 122.820 -0.001 0.000 1.845 267 A HA 0.658 4.978 4.320 0.000 0.000 0.188 267 A C 0.406 177.990 177.584 -0.000 0.000 2.173 267 A CA 0.791 52.826 52.037 -0.003 0.000 1.255 267 A CB 0.662 19.657 19.000 -0.008 0.000 0.999 267 A HN 0.286 nan 8.150 nan 0.000 0.634 268 D N -0.630 119.771 120.400 0.003 0.000 2.340 268 D HA 0.427 5.067 4.640 0.000 0.000 0.240 268 D C 0.684 176.987 176.300 0.004 0.000 1.001 268 D CA -0.588 53.412 54.000 -0.000 0.000 0.888 268 D CB 1.582 42.381 40.800 -0.001 0.000 1.310 268 D HN 0.048 nan 8.370 nan 0.000 0.474 269 M N 0.739 120.329 119.600 -0.016 0.000 2.200 269 M HA -0.075 4.405 4.480 0.000 0.000 0.265 269 M C 1.554 177.812 176.300 -0.069 0.000 1.066 269 M CA 1.466 56.751 55.300 -0.026 0.000 1.127 269 M CB -0.088 32.482 32.600 -0.051 0.000 1.379 269 M HN 0.407 nan 8.290 nan 0.000 0.420 270 V N -4.340 115.491 119.914 -0.138 0.000 3.398 270 V HA 0.583 4.703 4.120 0.000 0.000 0.298 270 V C 0.428 176.476 176.094 -0.076 0.000 1.496 270 V CA -0.158 61.940 62.300 -0.336 0.000 1.044 270 V CB -0.521 30.956 31.823 -0.576 0.000 0.880 270 V HN 0.133 nan 8.190 nan 0.000 0.443 271 A N 2.208 125.035 122.820 0.012 0.000 2.342 271 A HA 0.947 5.267 4.320 0.000 0.000 0.323 271 A C -2.859 174.769 177.584 0.074 0.000 1.125 271 A CA -1.789 50.290 52.037 0.069 0.000 0.785 271 A CB 1.159 20.182 19.000 0.039 0.000 1.221 271 A HN 0.251 nan 8.150 nan 0.000 0.463 272 P HA 0.202 nan 4.420 nan 0.000 0.277 272 P C 0.627 177.918 177.300 -0.014 0.000 1.240 272 P CA -0.176 62.937 63.100 0.021 0.000 0.798 272 P CB 1.545 33.248 31.700 0.005 0.000 0.979 273 S N 0.624 116.294 115.700 -0.052 0.000 2.486 273 S HA 0.197 4.667 4.470 0.000 0.000 0.220 273 S C 1.603 176.163 174.600 -0.066 0.000 1.011 273 S CA 0.863 59.035 58.200 -0.047 0.000 0.921 273 S CB -0.958 62.215 63.200 -0.044 0.000 0.785 273 S HN 0.738 nan 8.310 nan 0.000 0.517 274 G N 2.006 110.735 108.800 -0.118 0.000 2.640 274 G HA2 -0.404 3.556 3.960 0.000 0.000 0.226 274 G HA3 -0.404 3.556 3.960 0.000 0.000 0.226 274 G C 0.934 175.758 174.900 -0.126 0.000 1.222 274 G CA 0.566 45.591 45.100 -0.125 0.000 0.729 274 G HN 0.443 nan 8.290 nan 0.000 0.516 275 E N 1.687 121.833 120.200 -0.090 0.000 2.086 275 E HA -0.154 4.197 4.350 0.000 0.000 0.200 275 E C 2.630 179.174 176.600 -0.093 0.000 1.012 275 E CA 2.621 58.975 56.400 -0.076 0.000 0.812 275 E CB -1.027 28.640 29.700 -0.054 0.000 0.743 275 E HN 0.705 nan 8.360 nan 0.000 0.453 276 G N 0.393 109.125 108.800 -0.112 0.000 2.408 276 G HA2 -0.154 3.807 3.960 0.000 0.000 0.217 276 G HA3 -0.154 3.807 3.960 0.000 0.000 0.217 276 G C 1.721 176.530 174.900 -0.152 0.000 1.150 276 G CA 1.236 46.269 45.100 -0.112 0.000 0.776 276 G HN 0.435 nan 8.290 nan 0.000 0.542 277 A N 0.227 122.885 122.820 -0.270 0.000 1.930 277 A HA 0.123 4.443 4.320 0.000 0.000 0.217 277 A C 2.589 180.097 177.584 -0.125 0.000 1.175 277 A CA 1.630 53.466 52.037 -0.334 0.000 0.627 277 A CB -0.570 17.998 19.000 -0.720 0.000 0.815 277 A HN 0.224 nan 8.150 nan 0.000 0.443 278 V N 0.145 119.987 119.914 -0.119 0.000 2.252 278 V HA -0.324 3.796 4.120 0.000 0.000 0.249 278 V C 2.651 178.685 176.094 -0.101 0.000 1.056 278 V CA 2.447 64.691 62.300 -0.094 0.000 1.022 278 V CB -0.826 30.947 31.823 -0.084 0.000 0.641 278 V HN 0.541 nan 8.190 nan 0.000 0.445 279 R N -1.152 119.294 120.500 -0.090 0.000 2.096 279 R HA -0.193 4.148 4.340 0.000 0.000 0.235 279 R C 2.401 178.643 176.300 -0.097 0.000 1.127 279 R CA 1.691 57.739 56.100 -0.086 0.000 0.968 279 R CB -0.848 29.416 30.300 -0.061 0.000 0.861 279 R HN 0.595 nan 8.270 nan 0.000 0.440 280 C N 0.597 119.857 119.300 -0.066 0.000 2.432 280 C HA -0.065 4.395 4.460 0.000 0.000 0.277 280 C C 2.586 177.542 174.990 -0.057 0.000 1.249 280 C CA 0.849 59.844 59.018 -0.038 0.000 1.725 280 C CB -0.641 27.133 27.740 0.056 0.000 2.028 280 C HN 0.462 nan 8.230 nan 0.000 0.477 281 M N 0.118 119.694 119.600 -0.041 0.000 2.099 281 M HA -0.131 4.349 4.480 0.000 0.000 0.262 281 M C 2.292 178.480 176.300 -0.186 0.000 1.067 281 M CA 1.768 57.027 55.300 -0.067 0.000 1.124 281 M CB -0.469 32.108 32.600 -0.037 0.000 1.353 281 M HN 0.349 nan 8.290 nan 0.000 0.410 282 K N 0.087 120.344 120.400 -0.239 0.000 2.063 282 K HA -0.201 4.119 4.320 0.000 0.000 0.208 282 K C 1.988 178.230 176.600 -0.596 0.000 1.048 282 K CA 1.607 57.688 56.287 -0.343 0.000 0.928 282 K CB -0.284 32.060 32.500 -0.259 0.000 0.713 282 K HN 0.361 nan 8.250 nan 0.000 0.442 283 M N 0.388 119.706 119.600 -0.471 0.000 2.159 283 M HA -0.144 4.336 4.480 0.000 0.000 0.263 283 M C 2.052 178.174 176.300 -0.297 0.000 1.063 283 M CA 1.656 56.672 55.300 -0.472 0.000 1.110 283 M CB -0.062 32.419 32.600 -0.198 0.000 1.374 283 M HN 0.180 nan 8.290 nan 0.000 0.411 284 A N -0.111 122.597 122.820 -0.187 0.000 2.067 284 A HA -0.085 4.235 4.320 0.000 0.000 0.219 284 A C 1.794 179.344 177.584 -0.055 0.000 1.158 284 A CA 1.054 53.048 52.037 -0.071 0.000 0.661 284 A CB -0.378 18.611 19.000 -0.019 0.000 0.801 284 A HN 0.545 nan 8.150 nan 0.000 0.452 285 M N -0.025 119.494 119.600 -0.135 0.000 2.502 285 M HA 0.121 4.601 4.480 0.000 0.000 0.243 285 M C -0.220 176.076 176.300 -0.007 0.000 1.130 285 M CA 0.072 55.329 55.300 -0.072 0.000 1.055 285 M CB -0.916 31.615 32.600 -0.115 0.000 1.457 285 M HN 0.284 nan 8.290 nan 0.000 0.488 286 H N 0.969 120.030 119.070 -0.015 0.000 3.004 286 H HA 0.247 4.804 4.556 0.000 0.000 0.316 286 H C 1.493 176.821 175.328 0.000 0.000 1.014 286 H CA 1.141 57.181 56.048 -0.013 0.000 1.454 286 H CB -0.030 29.722 29.762 -0.017 0.000 1.472 286 H HN 0.582 nan 8.280 nan 0.000 0.571 287 G N 2.775 111.652 108.800 0.129 0.000 2.189 287 G HA2 -0.279 3.681 3.960 0.000 0.000 0.267 287 G HA3 -0.279 3.681 3.960 0.000 0.000 0.267 287 G C 0.153 175.087 174.900 0.057 0.000 0.975 287 G CA 0.377 45.518 45.100 0.068 0.000 0.644 287 G HN 0.559 nan 8.290 nan 0.000 0.537 288 V N 1.672 121.623 119.914 0.063 0.000 2.334 288 V HA 0.343 4.463 4.120 0.000 0.000 0.267 288 V C 0.377 176.501 176.094 0.050 0.000 1.040 288 V CA -0.039 62.292 62.300 0.052 0.000 0.866 288 V CB 1.429 33.283 31.823 0.053 0.000 1.019 288 V HN 0.245 nan 8.190 nan 0.000 0.468 289 D N 2.215 122.640 120.400 0.043 0.000 2.363 289 D HA 0.069 4.710 4.640 0.000 0.000 0.214 289 D C 1.087 177.411 176.300 0.040 0.000 1.093 289 D CA 0.245 54.268 54.000 0.039 0.000 0.837 289 D CB 0.831 41.649 40.800 0.031 0.000 0.948 289 D HN 0.668 nan 8.370 nan 0.000 0.507 290 T N -0.075 114.504 114.554 0.042 0.000 2.922 290 T HA 0.482 4.832 4.350 0.000 0.000 0.285 290 T C -2.375 172.359 174.700 0.057 0.000 1.005 290 T CA -1.581 60.544 62.100 0.041 0.000 1.061 290 T CB 2.064 70.952 68.868 0.034 0.000 1.007 290 T HN -0.184 nan 8.240 nan 0.000 0.502 291 P HA 0.305 nan 4.420 nan 0.000 0.274 291 P C -0.449 176.880 177.300 0.050 0.000 1.231 291 P CA -0.732 62.406 63.100 0.063 0.000 0.790 291 P CB 0.510 32.233 31.700 0.039 0.000 0.951 292 I N 3.101 123.701 120.570 0.050 0.000 2.436 292 I HA 0.003 4.173 4.170 0.000 0.000 0.289 292 I C 1.306 177.380 176.117 -0.072 0.000 1.083 292 I CA 0.409 61.699 61.300 -0.017 0.000 1.372 292 I CB -0.195 37.763 38.000 -0.069 0.000 1.408 292 I HN 0.319 nan 8.210 nan 0.000 0.516 293 D N 5.228 125.618 120.400 -0.016 0.000 2.249 293 D HA -0.080 4.561 4.640 0.000 0.000 0.205 293 D C 0.046 176.380 176.300 0.056 0.000 0.962 293 D CA 1.239 55.243 54.000 0.007 0.000 0.860 293 D CB 0.429 41.245 40.800 0.027 0.000 0.955 293 D HN 0.525 nan 8.370 nan 0.000 0.505 294 Y N 0.257 120.496 120.300 -0.102 0.000 2.482 294 Y HA 0.428 4.979 4.550 0.000 0.000 0.334 294 Y C -2.053 173.787 175.900 -0.100 0.000 1.091 294 Y CA -1.055 56.981 58.100 -0.107 0.000 1.027 294 Y CB 1.293 39.693 38.460 -0.100 0.000 1.306 294 Y HN -0.242 nan 8.280 nan 0.000 0.446 295 L N 7.177 127.837 121.223 -0.939 0.000 2.319 295 L HA 0.488 4.828 4.340 0.000 0.000 0.281 295 L C -0.951 175.294 176.870 -1.041 0.000 1.005 295 L CA -0.511 53.871 54.840 -0.764 0.000 0.828 295 L CB 0.759 42.577 42.059 -0.401 0.000 1.227 295 L HN 0.776 nan 8.230 nan 0.000 0.415 296 N N 3.495 121.737 118.700 -0.764 0.000 2.402 296 N HA 0.104 4.844 4.740 0.000 0.000 0.252 296 N C -0.407 175.003 175.510 -0.165 0.000 1.118 296 N CA -0.161 52.697 53.050 -0.319 0.000 0.945 296 N CB 0.942 39.425 38.487 -0.006 0.000 1.147 296 N HN 0.711 nan 8.380 nan 0.000 0.495 297 S N 2.691 118.337 115.700 -0.090 0.000 2.614 297 S HA 0.037 4.508 4.470 0.000 0.000 0.265 297 S C 1.301 175.863 174.600 -0.064 0.000 1.303 297 S CA -0.364 57.822 58.200 -0.023 0.000 1.000 297 S CB 1.334 64.611 63.200 0.128 0.000 0.935 297 S HN 0.718 nan 8.310 nan 0.000 0.551 298 H N 2.263 121.208 119.070 -0.208 0.000 2.321 298 H HA 0.104 4.660 4.556 0.000 0.000 0.300 298 H C 1.589 176.793 175.328 -0.206 0.000 1.087 298 H CA 1.522 57.395 56.048 -0.291 0.000 1.319 298 H CB -1.085 28.441 29.762 -0.393 0.000 1.379 298 H HN 1.090 nan 8.280 nan 0.000 0.501 299 G N 0.634 109.348 108.800 -0.144 0.000 2.130 299 G HA2 -0.298 3.662 3.960 0.000 0.000 0.234 299 G HA3 -0.298 3.662 3.960 0.000 0.000 0.234 299 G C 0.988 175.655 174.900 -0.389 0.000 0.562 299 G CA 0.989 45.933 45.100 -0.260 0.000 1.039 299 G HN 0.781 nan 8.290 nan 0.000 0.378 300 T N -1.757 112.572 114.554 -0.376 0.000 3.065 300 T HA 0.404 4.754 4.350 0.000 0.000 0.252 300 T C 1.349 176.004 174.700 -0.076 0.000 1.099 300 T CA 1.041 62.942 62.100 -0.332 0.000 1.063 300 T CB 0.371 69.022 68.868 -0.362 0.000 0.948 300 T HN 1.745 nan 8.240 nan 0.000 0.506 301 S N 0.803 116.441 115.700 -0.104 0.000 3.619 301 S HA -0.124 4.347 4.470 0.000 0.000 0.287 301 S C 0.208 174.844 174.600 0.060 0.000 1.222 301 S CA 0.531 58.704 58.200 -0.045 0.000 0.821 301 S CB -2.141 61.049 63.200 -0.017 0.000 0.985 301 S HN 1.189 nan 8.310 nan 0.000 0.611 302 T N -0.595 114.013 114.554 0.091 0.000 2.829 302 T HA 0.638 4.988 4.350 0.000 0.000 0.282 302 T C -1.378 173.389 174.700 0.111 0.000 0.990 302 T CA -1.633 60.555 62.100 0.147 0.000 1.028 302 T CB 1.569 70.576 68.868 0.231 0.000 0.951 302 T HN -0.063 nan 8.240 nan 0.000 0.460 303 P HA -0.164 nan 4.420 nan 0.000 0.214 303 P C 1.727 179.084 177.300 0.095 0.000 1.169 303 P CA 0.745 63.898 63.100 0.088 0.000 0.908 303 P CB -0.074 31.675 31.700 0.081 0.000 0.791 304 V N -0.426 119.551 119.914 0.105 0.000 2.323 304 V HA -0.135 3.985 4.120 0.000 0.000 0.244 304 V C 2.607 178.775 176.094 0.124 0.000 1.041 304 V CA 2.495 64.857 62.300 0.103 0.000 1.025 304 V CB -1.922 29.960 31.823 0.097 0.000 0.656 304 V HN 0.196 nan 8.190 nan 0.000 0.451 305 G N -0.226 108.669 108.800 0.158 0.000 2.446 305 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 305 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 305 G C 1.195 176.206 174.900 0.186 0.000 1.168 305 G CA 1.170 46.385 45.100 0.192 0.000 0.771 305 G HN 0.501 nan 8.290 nan 0.000 0.551 306 D N 0.144 120.632 120.400 0.147 0.000 2.106 306 D HA -0.141 4.499 4.640 0.000 0.000 0.191 306 D C 2.880 179.342 176.300 0.269 0.000 0.997 306 D CA 1.894 55.997 54.000 0.170 0.000 0.834 306 D CB -0.543 40.306 40.800 0.081 0.000 0.956 306 D HN 0.369 nan 8.370 nan 0.000 0.448 307 V N -1.542 118.487 119.914 0.193 0.000 2.951 307 V HA 0.046 4.166 4.120 0.000 0.000 0.255 307 V C 2.063 178.224 176.094 0.113 0.000 1.088 307 V CA 0.887 63.278 62.300 0.151 0.000 1.109 307 V CB -0.343 31.544 31.823 0.108 0.000 0.724 307 V HN -0.104 nan 8.190 nan 0.000 0.471 308 K N 1.440 121.906 120.400 0.110 0.000 2.057 308 K HA -0.145 4.175 4.320 0.000 0.000 0.206 308 K C 2.234 178.877 176.600 0.071 0.000 1.050 308 K CA 2.018 58.347 56.287 0.071 0.000 0.935 308 K CB -0.412 32.124 32.500 0.059 0.000 0.715 308 K HN 0.715 nan 8.250 nan 0.000 0.439 309 E N -0.088 120.198 120.200 0.144 0.000 2.106 309 E HA -0.145 4.206 4.350 0.000 0.000 0.192 309 E C 1.857 178.558 176.600 0.169 0.000 0.984 309 E CA 0.836 57.356 56.400 0.200 0.000 0.806 309 E CB -0.029 29.903 29.700 0.386 0.000 0.750 309 E HN 0.267 nan 8.360 nan 0.000 0.458 310 L N 0.449 121.764 121.223 0.154 0.000 2.046 310 L HA -0.159 4.182 4.340 0.000 0.000 0.208 310 L C 2.693 179.598 176.870 0.059 0.000 1.077 310 L CA 1.059 55.948 54.840 0.082 0.000 0.747 310 L CB -0.514 41.566 42.059 0.034 0.000 0.896 310 L HN 0.239 nan 8.230 nan 0.000 0.432 311 A N 0.036 122.889 122.820 0.055 0.000 1.902 311 A HA -0.174 4.146 4.320 0.000 0.000 0.217 311 A C 2.519 180.121 177.584 0.031 0.000 1.181 311 A CA 1.731 53.789 52.037 0.034 0.000 0.623 311 A CB -0.629 18.386 19.000 0.025 0.000 0.818 311 A HN 0.412 nan 8.150 nan 0.000 0.443 312 A N -0.339 122.500 122.820 0.031 0.000 1.930 312 A HA -0.016 4.305 4.320 0.000 0.000 0.217 312 A C 1.919 179.536 177.584 0.055 0.000 1.175 312 A CA 1.654 53.699 52.037 0.014 0.000 0.627 312 A CB -0.509 18.478 19.000 -0.021 0.000 0.815 312 A HN 0.383 nan 8.150 nan 0.000 0.443 313 I N 0.146 120.788 120.570 0.120 0.000 2.179 313 I HA -0.217 3.954 4.170 0.000 0.000 0.242 313 I C 2.521 178.772 176.117 0.224 0.000 1.088 313 I CA 1.260 62.696 61.300 0.228 0.000 1.357 313 I CB -0.980 37.132 38.000 0.187 0.000 1.051 313 I HN 0.283 nan 8.210 nan 0.000 0.409 314 R N 0.017 120.588 120.500 0.118 0.000 2.096 314 R HA -0.242 4.098 4.340 0.000 0.000 0.240 314 R C 2.239 178.576 176.300 0.061 0.000 1.139 314 R CA 1.691 57.843 56.100 0.087 0.000 0.952 314 R CB -0.445 29.881 30.300 0.044 0.000 0.854 314 R HN 0.291 nan 8.270 nan 0.000 0.436 315 E N 0.541 120.756 120.200 0.024 0.000 2.077 315 E HA -0.121 4.229 4.350 0.000 0.000 0.193 315 E C 1.873 178.436 176.600 -0.062 0.000 0.989 315 E CA 1.077 57.468 56.400 -0.015 0.000 0.800 315 E CB -0.015 29.670 29.700 -0.026 0.000 0.746 315 E HN 0.061 nan 8.360 nan 0.000 0.452 316 V N -0.372 119.474 119.914 -0.114 0.000 2.358 316 V HA -0.162 3.958 4.120 0.000 0.000 0.246 316 V C 1.732 177.583 176.094 -0.405 0.000 1.047 316 V CA 1.806 63.911 62.300 -0.325 0.000 1.035 316 V CB -0.414 31.100 31.823 -0.515 0.000 0.658 316 V HN 0.267 nan 8.190 nan 0.000 0.452 317 F N -0.696 119.245 119.950 -0.015 0.000 2.717 317 F HA 0.470 4.998 4.527 0.000 0.000 0.295 317 F C 1.859 177.652 175.800 -0.011 0.000 1.117 317 F CA 0.653 58.644 58.000 -0.014 0.000 1.361 317 F CB -0.155 38.834 39.000 -0.018 0.000 1.112 317 F HN 0.271 nan 8.300 nan 0.000 0.594 318 G N 0.970 109.849 108.800 0.131 0.000 2.629 318 G HA2 -0.359 3.602 3.960 0.000 0.000 0.313 318 G HA3 -0.359 3.602 3.960 0.000 0.000 0.313 318 G C 0.555 175.501 174.900 0.078 0.000 1.217 318 G CA 0.724 45.870 45.100 0.076 0.000 0.994 318 G HN 0.270 nan 8.290 nan 0.000 0.549 319 D N 1.530 121.965 120.400 0.059 0.000 2.342 319 D HA 0.131 4.772 4.640 0.000 0.000 0.221 319 D C 1.653 177.979 176.300 0.045 0.000 1.101 319 D CA 0.934 54.959 54.000 0.041 0.000 0.837 319 D CB 0.201 41.017 40.800 0.027 0.000 0.938 319 D HN 0.686 nan 8.370 nan 0.000 0.508 320 K N 0.202 120.650 120.400 0.079 0.000 2.681 320 K HA 0.159 4.480 4.320 0.000 0.000 0.211 320 K C 0.219 176.845 176.600 0.044 0.000 1.075 320 K CA -0.513 55.818 56.287 0.073 0.000 1.141 320 K CB 0.304 32.868 32.500 0.107 0.000 0.896 320 K HN -0.195 nan 8.250 nan 0.000 0.470 321 S N 1.324 117.028 115.700 0.007 0.000 2.549 321 S HA 0.265 4.735 4.470 0.000 0.000 0.283 321 S C -1.667 172.777 174.600 -0.261 0.000 1.320 321 S CA -1.042 57.076 58.200 -0.136 0.000 1.058 321 S CB 0.136 63.304 63.200 -0.053 0.000 0.882 321 S HN 0.286 nan 8.310 nan 0.000 0.498 322 P HA 0.404 nan 4.420 nan 0.000 0.279 322 P C -0.510 176.660 177.300 -0.217 0.000 1.276 322 P CA -0.742 62.148 63.100 -0.351 0.000 0.801 322 P CB 0.395 31.790 31.700 -0.508 0.000 1.127 323 A N 0.779 123.530 122.820 -0.114 0.000 2.511 323 A HA 0.349 4.669 4.320 0.000 0.000 0.242 323 A C 0.266 177.815 177.584 -0.057 0.000 1.069 323 A CA 0.184 52.205 52.037 -0.027 0.000 0.763 323 A CB -0.977 18.068 19.000 0.075 0.000 1.001 323 A HN 0.434 nan 8.150 nan 0.000 0.498 324 I N 1.924 122.467 120.570 -0.045 0.000 2.545 324 I HA 0.505 4.675 4.170 0.000 0.000 0.292 324 I C 0.141 176.303 176.117 0.075 0.000 1.040 324 I CA -0.235 61.009 61.300 -0.095 0.000 1.068 324 I CB 2.469 40.384 38.000 -0.142 0.000 1.251 324 I HN 0.744 nan 8.210 nan 0.000 0.424 325 S N 3.842 119.630 115.700 0.146 0.000 2.546 325 S HA 0.844 5.314 4.470 0.000 0.000 0.274 325 S C -0.866 173.849 174.600 0.193 0.000 1.121 325 S CA -0.822 57.516 58.200 0.231 0.000 0.887 325 S CB 2.060 65.420 63.200 0.267 0.000 1.094 325 S HN 0.753 nan 8.310 nan 0.000 0.474 326 A N 2.177 125.108 122.820 0.184 0.000 2.444 326 A HA 0.560 4.880 4.320 0.000 0.000 0.332 326 A C 1.212 178.798 177.584 0.003 0.000 1.430 326 A CA -0.210 51.854 52.037 0.046 0.000 0.975 326 A CB -0.447 18.484 19.000 -0.114 0.000 1.147 326 A HN 1.278 nan 8.150 nan 0.000 0.524 327 T N -0.067 114.501 114.554 0.022 0.000 3.007 327 T HA -0.107 4.243 4.350 0.000 0.000 0.270 327 T C 1.390 176.056 174.700 -0.056 0.000 1.107 327 T CA 1.253 63.338 62.100 -0.025 0.000 1.118 327 T CB -0.310 68.536 68.868 -0.038 0.000 0.889 327 T HN 0.623 nan 8.240 nan 0.000 0.506 328 K N 1.175 121.535 120.400 -0.067 0.000 2.281 328 K HA 0.086 4.407 4.320 0.000 0.000 0.203 328 K C 2.596 179.154 176.600 -0.071 0.000 1.046 328 K CA 0.986 57.221 56.287 -0.088 0.000 0.938 328 K CB -0.387 32.000 32.500 -0.188 0.000 0.737 328 K HN 0.516 nan 8.250 nan 0.000 0.458 329 A N 0.854 123.626 122.820 -0.080 0.000 2.019 329 A HA -0.131 4.189 4.320 0.000 0.000 0.219 329 A C 1.991 179.547 177.584 -0.047 0.000 1.164 329 A CA 1.311 53.309 52.037 -0.066 0.000 0.644 329 A CB -0.249 18.712 19.000 -0.065 0.000 0.805 329 A HN 0.195 nan 8.150 nan 0.000 0.449 330 M N -1.167 118.400 119.600 -0.055 0.000 2.299 330 M HA -0.045 4.435 4.480 0.000 0.000 0.264 330 M C 2.328 178.601 176.300 -0.044 0.000 1.095 330 M CA 1.720 56.986 55.300 -0.057 0.000 1.165 330 M CB -0.105 32.437 32.600 -0.096 0.000 1.349 330 M HN 0.589 nan 8.290 nan 0.000 0.446 331 T N -2.410 112.117 114.554 -0.046 0.000 3.051 331 T HA 0.419 4.769 4.350 0.000 0.000 0.255 331 T C 1.086 175.801 174.700 0.026 0.000 1.085 331 T CA 0.418 62.509 62.100 -0.014 0.000 1.109 331 T CB -0.130 68.750 68.868 0.020 0.000 0.921 331 T HN 0.550 nan 8.240 nan 0.000 0.488 332 G N 1.203 110.023 108.800 0.034 0.000 2.782 332 G HA2 -0.140 3.820 3.960 0.000 0.000 0.228 332 G HA3 -0.140 3.820 3.960 0.000 0.000 0.228 332 G C -0.828 174.124 174.900 0.087 0.000 1.372 332 G CA -0.219 44.931 45.100 0.084 0.000 0.862 332 G HN 0.864 nan 8.290 nan 0.000 0.547 333 H N 0.564 119.626 119.070 -0.014 0.000 2.673 333 H HA 0.617 5.173 4.556 0.000 0.000 0.293 333 H C 1.449 176.690 175.328 -0.146 0.000 1.065 333 H CA -0.100 55.850 56.048 -0.163 0.000 1.236 333 H CB 0.682 30.195 29.762 -0.414 0.000 1.389 333 H HN 0.854 nan 8.280 nan 0.000 0.481 334 S N 4.775 120.561 115.700 0.143 0.000 2.710 334 S HA 0.154 4.624 4.470 0.000 0.000 0.224 334 S C 1.221 175.792 174.600 -0.049 0.000 0.948 334 S CA 0.039 58.243 58.200 0.005 0.000 0.949 334 S CB -0.530 62.667 63.200 -0.006 0.000 0.778 334 S HN 0.715 nan 8.310 nan 0.000 0.498 335 L N -0.274 120.863 121.223 -0.143 0.000 5.323 335 L HA -0.329 4.012 4.340 0.000 0.000 0.053 335 L C 2.193 179.046 176.870 -0.029 0.000 3.097 335 L CA 1.352 56.037 54.840 -0.259 0.000 1.447 335 L CB -2.088 39.784 42.059 -0.311 0.000 2.992 335 L HN 0.421 nan 8.230 nan 0.000 0.968 336 G N -1.019 107.772 108.800 -0.016 0.000 2.470 336 G HA2 0.046 4.006 3.960 0.000 0.000 0.220 336 G HA3 0.046 4.006 3.960 0.000 0.000 0.220 336 G C 1.269 176.176 174.900 0.013 0.000 1.121 336 G CA 1.338 46.450 45.100 0.021 0.000 0.766 336 G HN 0.861 nan 8.290 nan 0.000 0.553 337 A N 0.369 123.191 122.820 0.004 0.000 2.178 337 A HA 0.629 4.950 4.320 0.000 0.000 0.211 337 A C 2.568 180.121 177.584 -0.052 0.000 1.157 337 A CA 1.304 53.331 52.037 -0.017 0.000 0.780 337 A CB -0.226 18.768 19.000 -0.010 0.000 0.828 337 A HN 0.522 nan 8.150 nan 0.000 0.476 338 A N 0.103 122.908 122.820 -0.026 0.000 1.902 338 A HA 0.101 4.421 4.320 0.000 0.000 0.217 338 A C 2.342 179.857 177.584 -0.116 0.000 1.181 338 A CA 1.879 53.885 52.037 -0.053 0.000 0.623 338 A CB -1.295 17.704 19.000 -0.003 0.000 0.818 338 A HN 0.658 nan 8.150 nan 0.000 0.443 339 G N -0.828 107.913 108.800 -0.098 0.000 2.459 339 G HA2 -0.180 3.781 3.960 0.000 0.000 0.217 339 G HA3 -0.180 3.781 3.960 0.000 0.000 0.217 339 G C 1.661 176.466 174.900 -0.158 0.000 1.183 339 G CA 1.368 46.391 45.100 -0.129 0.000 0.776 339 G HN 0.596 nan 8.290 nan 0.000 0.552 340 V N 0.134 119.959 119.914 -0.149 0.000 2.453 340 V HA -0.109 4.011 4.120 0.000 0.000 0.247 340 V C 2.741 178.677 176.094 -0.263 0.000 1.048 340 V CA 2.460 64.656 62.300 -0.172 0.000 1.049 340 V CB -0.253 31.494 31.823 -0.126 0.000 0.672 340 V HN 0.512 nan 8.190 nan 0.000 0.457 341 Q N -0.443 119.167 119.800 -0.316 0.000 2.084 341 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 341 Q C 2.154 177.533 176.000 -1.034 0.000 0.978 341 Q CA 2.183 57.635 55.803 -0.585 0.000 0.844 341 Q CB -0.103 28.363 28.738 -0.454 0.000 0.898 341 Q HN 0.718 nan 8.270 nan 0.000 0.426 342 E N 0.183 120.015 120.200 -0.614 0.000 2.216 342 E HA -0.067 4.283 4.350 0.000 0.000 0.192 342 E C 1.888 178.353 176.600 -0.225 0.000 0.988 342 E CA 0.585 56.747 56.400 -0.397 0.000 0.834 342 E CB 0.015 29.638 29.700 -0.128 0.000 0.772 342 E HN 0.321 nan 8.360 nan 0.000 0.479 343 A N 1.184 123.869 122.820 -0.224 0.000 1.902 343 A HA -0.189 4.131 4.320 0.000 0.000 0.217 343 A C 2.144 179.627 177.584 -0.168 0.000 1.181 343 A CA 1.088 53.031 52.037 -0.157 0.000 0.623 343 A CB -0.561 18.347 19.000 -0.153 0.000 0.818 343 A HN 0.144 nan 8.150 nan 0.000 0.443 344 I N -1.417 118.997 120.570 -0.260 0.000 2.179 344 I HA -0.293 3.877 4.170 0.000 0.000 0.242 344 I C 2.419 178.490 176.117 -0.076 0.000 1.088 344 I CA 1.431 62.596 61.300 -0.225 0.000 1.357 344 I CB -0.542 37.302 38.000 -0.259 0.000 1.051 344 I HN 0.402 nan 8.210 nan 0.000 0.409 345 Y N 0.880 121.154 120.300 -0.044 0.000 2.114 345 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 345 Y C 2.963 178.831 175.900 -0.054 0.000 1.165 345 Y CA 1.088 59.172 58.100 -0.027 0.000 1.148 345 Y CB -1.577 36.875 38.460 -0.014 0.000 0.972 345 Y HN 0.112 nan 8.280 nan 0.000 0.504 346 S N -0.091 115.682 115.700 0.122 0.000 2.359 346 S HA -0.146 4.325 4.470 0.000 0.000 0.224 346 S C 2.067 176.675 174.600 0.013 0.000 1.035 346 S CA 1.141 59.393 58.200 0.086 0.000 1.018 346 S CB -0.573 62.694 63.200 0.111 0.000 0.876 346 S HN 0.179 nan 8.310 nan 0.000 0.448 347 L N 1.524 122.741 121.223 -0.009 0.000 2.042 347 L HA -0.020 4.321 4.340 0.000 0.000 0.210 347 L C 2.123 179.027 176.870 0.057 0.000 1.076 347 L CA 1.459 56.289 54.840 -0.017 0.000 0.749 347 L CB -1.299 40.669 42.059 -0.151 0.000 0.893 347 L HN 0.320 nan 8.230 nan 0.000 0.432 348 L N -1.865 119.409 121.223 0.086 0.000 2.046 348 L HA -0.251 4.089 4.340 0.000 0.000 0.208 348 L C 2.541 179.547 176.870 0.227 0.000 1.077 348 L CA 1.209 56.202 54.840 0.256 0.000 0.747 348 L CB -0.364 41.862 42.059 0.278 0.000 0.896 348 L HN 0.267 nan 8.230 nan 0.000 0.432 349 M N -0.925 118.595 119.600 -0.132 0.000 2.159 349 M HA -0.247 4.234 4.480 0.000 0.000 0.263 349 M C 2.332 178.510 176.300 -0.203 0.000 1.063 349 M CA 1.642 56.613 55.300 -0.549 0.000 1.110 349 M CB -0.299 31.793 32.600 -0.847 0.000 1.374 349 M HN 0.270 nan 8.290 nan 0.000 0.411 350 L N 0.002 121.178 121.223 -0.078 0.000 2.017 350 L HA -0.239 4.101 4.340 0.000 0.000 0.208 350 L C 2.442 179.325 176.870 0.021 0.000 1.073 350 L CA 1.729 56.562 54.840 -0.012 0.000 0.745 350 L CB -0.358 41.714 42.059 0.023 0.000 0.894 350 L HN 0.287 nan 8.230 nan 0.000 0.432 351 E N -0.740 119.493 120.200 0.055 0.000 2.110 351 E HA -0.217 4.133 4.350 0.000 0.000 0.193 351 E C 1.793 178.272 176.600 -0.202 0.000 0.988 351 E CA 1.393 57.760 56.400 -0.055 0.000 0.804 351 E CB 0.075 29.762 29.700 -0.023 0.000 0.745 351 E HN 0.505 nan 8.360 nan 0.000 0.458 352 H N -1.630 117.547 119.070 0.179 0.000 2.652 352 H HA 0.289 4.846 4.556 0.000 0.000 0.274 352 H C 0.565 176.034 175.328 0.235 0.000 1.021 352 H CA 0.481 56.659 56.048 0.216 0.000 1.187 352 H CB 0.768 30.702 29.762 0.287 0.000 1.505 352 H HN 0.259 nan 8.280 nan 0.000 0.530 353 G N 2.087 111.020 108.800 0.221 0.000 2.351 353 G HA2 -0.256 3.704 3.960 0.000 0.000 0.297 353 G HA3 -0.256 3.704 3.960 0.000 0.000 0.297 353 G C -0.190 174.844 174.900 0.223 0.000 1.054 353 G CA 0.741 45.927 45.100 0.144 0.000 1.123 353 G HN 0.517 nan 8.290 nan 0.000 0.512 354 F N -1.749 118.186 119.950 -0.025 0.000 2.662 354 F HA 0.834 5.362 4.527 0.000 0.000 0.312 354 F C -0.715 174.990 175.800 -0.158 0.000 1.113 354 F CA -2.264 55.697 58.000 -0.066 0.000 0.951 354 F CB 1.274 40.246 39.000 -0.047 0.000 1.344 354 F HN 0.037 nan 8.300 nan 0.000 0.462 355 I N 2.776 123.218 120.570 -0.214 0.000 2.362 355 I HA 0.590 4.760 4.170 0.000 0.000 0.289 355 I C 0.107 176.136 176.117 -0.147 0.000 0.994 355 I CA -1.026 60.012 61.300 -0.437 0.000 1.158 355 I CB 1.628 39.477 38.000 -0.251 0.000 1.315 355 I HN 0.948 nan 8.210 nan 0.000 0.451 356 A N 9.178 131.829 122.820 -0.282 0.000 2.407 356 A HA 0.525 4.845 4.320 0.000 0.000 0.248 356 A C -2.375 175.226 177.584 0.029 0.000 1.082 356 A CA -1.073 50.986 52.037 0.037 0.000 0.785 356 A CB -0.288 18.712 19.000 -0.000 0.000 1.020 356 A HN 0.412 nan 8.150 nan 0.000 0.489 357 P HA 0.148 nan 4.420 nan 0.000 0.278 357 P C -0.349 176.984 177.300 0.054 0.000 1.238 357 P CA -0.255 62.876 63.100 0.051 0.000 0.794 357 P CB 1.171 32.893 31.700 0.037 0.000 0.955 358 S N 2.548 118.296 115.700 0.080 0.000 2.411 358 S HA 0.353 4.823 4.470 0.000 0.000 0.304 358 S C 0.592 175.229 174.600 0.062 0.000 1.098 358 S CA -0.729 57.527 58.200 0.093 0.000 1.068 358 S CB -1.449 61.855 63.200 0.173 0.000 1.032 358 S HN 0.333 nan 8.310 nan 0.000 0.511 359 I N 2.097 122.682 120.570 0.025 0.000 2.934 359 I HA 0.554 4.725 4.170 0.000 0.000 0.315 359 I C 0.374 176.490 176.117 -0.002 0.000 0.997 359 I CA -0.670 60.636 61.300 0.009 0.000 1.184 359 I CB 0.494 38.490 38.000 -0.008 0.000 1.400 359 I HN 0.493 nan 8.210 nan 0.000 0.549 360 N N 1.105 119.800 118.700 -0.009 0.000 2.782 360 N HA -0.177 4.563 4.740 0.000 0.000 0.251 360 N C -0.644 174.861 175.510 -0.009 0.000 1.101 360 N CA 0.950 53.983 53.050 -0.028 0.000 0.764 360 N CB -1.675 36.770 38.487 -0.070 0.000 1.122 360 N HN 0.642 nan 8.380 nan 0.000 0.561 361 I N 1.368 121.953 120.570 0.024 0.000 2.260 361 I HA 0.062 4.233 4.170 0.000 0.000 0.297 361 I C 1.512 177.657 176.117 0.046 0.000 1.143 361 I CA 0.082 61.412 61.300 0.050 0.000 1.271 361 I CB 0.445 38.495 38.000 0.082 0.000 1.461 361 I HN 0.037 nan 8.210 nan 0.000 0.530 362 E N 3.548 123.779 120.200 0.052 0.000 2.190 362 E HA 0.021 4.371 4.350 0.000 0.000 0.191 362 E C 0.512 177.159 176.600 0.077 0.000 0.978 362 E CA 0.514 56.950 56.400 0.060 0.000 0.839 362 E CB 0.457 30.197 29.700 0.066 0.000 0.787 362 E HN 0.533 nan 8.360 nan 0.000 0.473 363 E N 1.312 121.567 120.200 0.093 0.000 2.343 363 E HA 0.133 4.483 4.350 0.000 0.000 0.260 363 E C -1.173 175.460 176.600 0.056 0.000 0.908 363 E CA -0.338 56.111 56.400 0.082 0.000 0.814 363 E CB 1.067 30.838 29.700 0.120 0.000 1.302 363 E HN -0.012 nan 8.360 nan 0.000 0.408 364 L N 3.975 125.227 121.223 0.048 0.000 2.513 364 L HA 0.109 4.449 4.340 0.000 0.000 0.272 364 L C -0.039 176.850 176.870 0.031 0.000 1.187 364 L CA 0.634 55.502 54.840 0.046 0.000 0.895 364 L CB 0.471 42.548 42.059 0.030 0.000 1.147 364 L HN 0.737 nan 8.230 nan 0.000 0.483 365 D N 2.602 123.029 120.400 0.044 0.000 2.493 365 D HA -0.081 4.559 4.640 0.000 0.000 0.240 365 D C 1.417 177.727 176.300 0.017 0.000 1.142 365 D CA 0.344 54.361 54.000 0.029 0.000 0.872 365 D CB 0.860 41.699 40.800 0.065 0.000 1.173 365 D HN 0.625 nan 8.370 nan 0.000 0.467 366 E N 2.260 122.465 120.200 0.008 0.000 2.265 366 E HA -0.284 4.066 4.350 0.000 0.000 0.196 366 E C 1.176 177.780 176.600 0.006 0.000 0.996 366 E CA 0.843 57.247 56.400 0.006 0.000 0.832 366 E CB -0.100 29.603 29.700 0.006 0.000 0.756 366 E HN 0.628 nan 8.360 nan 0.000 0.491 367 Q N 0.108 119.916 119.800 0.013 0.000 2.369 367 Q HA 0.025 4.366 4.340 0.000 0.000 0.206 367 Q C 1.675 177.673 176.000 -0.002 0.000 0.963 367 Q CA 0.983 56.794 55.803 0.013 0.000 0.894 367 Q CB 0.126 28.881 28.738 0.029 0.000 0.965 367 Q HN 0.437 nan 8.270 nan 0.000 0.475 368 A N 0.364 123.175 122.820 -0.015 0.000 2.307 368 A HA 0.392 4.713 4.320 0.000 0.000 0.218 368 A C 0.751 178.299 177.584 -0.061 0.000 1.228 368 A CA 0.045 52.041 52.037 -0.067 0.000 0.857 368 A CB 0.048 18.983 19.000 -0.108 0.000 0.897 368 A HN 0.243 nan 8.150 nan 0.000 0.495 369 A N -1.229 121.573 122.820 -0.030 0.000 2.462 369 A HA 0.474 4.794 4.320 0.000 0.000 0.243 369 A C 1.638 179.206 177.584 -0.027 0.000 1.076 369 A CA 0.673 52.696 52.037 -0.023 0.000 0.773 369 A CB -0.319 18.675 19.000 -0.010 0.000 1.010 369 A HN 1.875 nan 8.150 nan 0.000 0.493 370 G N 1.039 109.823 108.800 -0.026 0.000 2.420 370 G HA2 -0.219 3.741 3.960 0.000 0.000 0.221 370 G HA3 -0.219 3.741 3.960 0.000 0.000 0.221 370 G C 0.365 175.244 174.900 -0.036 0.000 1.117 370 G CA 0.168 45.254 45.100 -0.024 0.000 0.657 370 G HN 0.874 nan 8.290 nan 0.000 0.512 371 L N 1.127 122.317 121.223 -0.056 0.000 2.482 371 L HA 0.235 4.575 4.340 0.000 0.000 0.273 371 L C 1.164 177.988 176.870 -0.078 0.000 1.228 371 L CA 0.149 54.942 54.840 -0.078 0.000 0.827 371 L CB 0.348 42.335 42.059 -0.119 0.000 1.099 371 L HN 0.425 nan 8.230 nan 0.000 0.494 372 N N 1.954 120.604 118.700 -0.082 0.000 3.229 372 N HA 0.261 5.001 4.740 0.000 0.000 0.275 372 N C -0.716 174.753 175.510 -0.067 0.000 1.225 372 N CA -0.417 52.596 53.050 -0.063 0.000 1.119 372 N CB 0.129 38.584 38.487 -0.052 0.000 1.392 372 N HN 0.422 nan 8.380 nan 0.000 0.520 373 I N 2.604 123.126 120.570 -0.080 0.000 2.322 373 I HA 0.037 4.207 4.170 0.000 0.000 0.292 373 I C 0.442 176.558 176.117 -0.001 0.000 1.060 373 I CA -0.518 60.740 61.300 -0.069 0.000 1.309 373 I CB 1.169 39.078 38.000 -0.152 0.000 1.415 373 I HN 0.113 nan 8.210 nan 0.000 0.492 374 V N 6.385 126.321 119.914 0.038 0.000 2.455 374 V HA 0.220 4.340 4.120 0.000 0.000 0.273 374 V C 1.067 177.197 176.094 0.059 0.000 1.045 374 V CA 0.400 62.729 62.300 0.048 0.000 0.976 374 V CB 1.258 33.114 31.823 0.055 0.000 0.993 374 V HN 0.917 nan 8.190 nan 0.000 0.475 375 T N 1.862 116.442 114.554 0.044 0.000 3.085 375 T HA 0.421 4.772 4.350 0.000 0.000 0.264 375 T C 0.213 174.933 174.700 0.034 0.000 1.019 375 T CA -0.009 62.118 62.100 0.045 0.000 0.910 375 T CB 0.016 68.908 68.868 0.039 0.000 1.059 375 T HN 0.671 nan 8.240 nan 0.000 0.542 376 E N 1.142 121.362 120.200 0.033 0.000 2.292 376 E HA 0.455 4.806 4.350 0.000 0.000 0.272 376 E C -1.038 175.584 176.600 0.037 0.000 0.881 376 E CA -0.412 56.004 56.400 0.027 0.000 0.754 376 E CB 1.849 31.561 29.700 0.020 0.000 1.201 376 E HN 0.083 nan 8.360 nan 0.000 0.425 377 T N 2.907 117.485 114.554 0.039 0.000 2.822 377 T HA 0.185 4.536 4.350 0.000 0.000 0.288 377 T C -0.424 174.314 174.700 0.063 0.000 0.991 377 T CA 0.461 62.603 62.100 0.070 0.000 1.176 377 T CB 0.040 68.929 68.868 0.036 0.000 0.951 377 T HN 0.328 nan 8.240 nan 0.000 0.526 378 T N 3.988 118.597 114.554 0.092 0.000 2.890 378 T HA 0.225 4.576 4.350 0.000 0.000 0.295 378 T C -0.506 174.250 174.700 0.094 0.000 0.993 378 T CA -0.950 61.189 62.100 0.064 0.000 0.979 378 T CB 1.106 69.996 68.868 0.036 0.000 0.967 378 T HN 0.436 nan 8.240 nan 0.000 0.441 379 D N 2.976 123.424 120.400 0.080 0.000 2.383 379 D HA 0.326 4.966 4.640 0.000 0.000 0.252 379 D C 0.361 176.696 176.300 0.059 0.000 1.166 379 D CA 0.271 54.326 54.000 0.092 0.000 0.879 379 D CB 0.920 41.757 40.800 0.061 0.000 1.164 379 D HN 0.396 nan 8.370 nan 0.000 0.462 380 R N 1.429 121.963 120.500 0.057 0.000 2.561 380 R HA 0.102 4.442 4.340 0.000 0.000 0.266 380 R C -1.213 175.101 176.300 0.023 0.000 1.091 380 R CA -0.764 55.352 56.100 0.027 0.000 0.927 380 R CB 1.412 31.716 30.300 0.007 0.000 1.240 380 R HN 0.278 nan 8.270 nan 0.000 0.449 381 E N 5.099 125.311 120.200 0.020 0.000 2.159 381 E HA 0.161 4.511 4.350 0.000 0.000 0.272 381 E C -1.065 175.539 176.600 0.007 0.000 1.138 381 E CA -0.091 56.318 56.400 0.016 0.000 0.915 381 E CB 0.393 30.102 29.700 0.015 0.000 1.028 381 E HN 0.381 nan 8.360 nan 0.000 0.423 382 L N 4.006 125.228 121.223 -0.001 0.000 2.344 382 L HA 0.417 4.757 4.340 0.000 0.000 0.272 382 L C 0.769 177.643 176.870 0.007 0.000 1.035 382 L CA -0.669 54.171 54.840 -0.001 0.000 0.807 382 L CB 1.798 43.845 42.059 -0.020 0.000 1.237 382 L HN 0.624 nan 8.230 nan 0.000 0.442 383 T N -1.452 113.110 114.554 0.014 0.000 3.075 383 T HA 0.099 4.449 4.350 0.000 0.000 0.251 383 T C 0.243 174.956 174.700 0.021 0.000 0.979 383 T CA 0.317 62.426 62.100 0.014 0.000 1.033 383 T CB 0.699 69.574 68.868 0.013 0.000 1.104 383 T HN 0.612 nan 8.240 nan 0.000 0.473 384 T N 2.899 117.469 114.554 0.028 0.000 2.841 384 T HA 0.684 5.034 4.350 0.000 0.000 0.285 384 T C -0.840 173.887 174.700 0.044 0.000 0.991 384 T CA -0.705 61.416 62.100 0.035 0.000 0.966 384 T CB 2.065 70.956 68.868 0.037 0.000 0.962 384 T HN 0.221 nan 8.240 nan 0.000 0.438 385 V N 1.034 120.978 119.914 0.049 0.000 2.823 385 V HA 0.846 4.966 4.120 0.000 0.000 0.312 385 V C -0.646 175.464 176.094 0.026 0.000 1.072 385 V CA -1.200 61.139 62.300 0.063 0.000 0.937 385 V CB 2.107 34.008 31.823 0.130 0.000 1.013 385 V HN 0.985 nan 8.190 nan 0.000 0.430 386 M N 3.191 122.776 119.600 -0.025 0.000 2.465 386 M HA 0.766 5.246 4.480 0.000 0.000 0.316 386 M C -0.884 175.362 176.300 -0.089 0.000 1.121 386 M CA -0.278 55.004 55.300 -0.030 0.000 0.934 386 M CB 2.148 34.756 32.600 0.014 0.000 1.692 386 M HN 1.001 nan 8.290 nan 0.000 0.444 387 S N 3.453 119.112 115.700 -0.069 0.000 2.672 387 S HA 0.564 5.034 4.470 0.000 0.000 0.291 387 S C -1.516 172.999 174.600 -0.141 0.000 1.145 387 S CA -0.791 57.347 58.200 -0.104 0.000 1.013 387 S CB 0.977 64.129 63.200 -0.080 0.000 1.017 387 S HN 0.848 nan 8.310 nan 0.000 0.487 388 N N 2.259 120.829 118.700 -0.215 0.000 2.443 388 N HA 0.549 5.289 4.740 0.000 0.000 0.295 388 N C -1.291 173.848 175.510 -0.618 0.000 1.076 388 N CA -0.361 52.425 53.050 -0.440 0.000 0.919 388 N CB 1.846 40.019 38.487 -0.524 0.000 1.176 388 N HN 0.490 nan 8.380 nan 0.000 0.487 389 S N 1.702 116.920 115.700 -0.802 0.000 2.733 389 S HA 0.552 5.023 4.470 0.000 0.000 0.294 389 S C -1.301 172.832 174.600 -0.779 0.000 1.149 389 S CA -0.612 57.176 58.200 -0.686 0.000 1.034 389 S CB 0.306 63.306 63.200 -0.335 0.000 1.015 389 S HN 0.280 nan 8.310 nan 0.000 0.486 390 F N 1.346 120.809 119.950 -0.811 0.000 2.493 390 F HA 0.756 5.283 4.527 0.000 0.000 0.329 390 F C 0.749 176.291 175.800 -0.430 0.000 1.126 390 F CA -1.003 56.671 58.000 -0.545 0.000 0.937 390 F CB 1.522 40.253 39.000 -0.448 0.000 1.146 390 F HN 0.622 nan 8.300 nan 0.000 0.442 391 G N 1.323 110.163 108.800 0.067 0.000 2.537 391 G HA2 0.590 4.550 3.960 0.000 0.000 0.323 391 G HA3 0.590 4.550 3.960 0.000 0.000 0.323 391 G C -1.094 173.960 174.900 0.258 0.000 1.207 391 G CA -0.652 44.505 45.100 0.096 0.000 0.976 391 G HN 0.214 nan 8.290 nan 0.000 0.487 392 F N 0.115 120.170 119.950 0.174 0.000 2.595 392 F HA 0.394 4.921 4.527 0.001 0.000 0.359 392 F C 1.647 177.514 175.800 0.111 0.000 1.147 392 F CA 0.698 58.789 58.000 0.152 0.000 1.341 392 F CB 0.726 39.828 39.000 0.171 0.000 1.104 392 F HN 0.943 nan 8.300 nan 0.000 0.603 393 G N 0.565 109.530 108.800 0.276 0.000 2.157 393 G HA2 0.055 4.015 3.960 0.000 0.000 0.239 393 G HA3 0.055 4.015 3.960 0.000 0.000 0.239 393 G C 0.864 175.837 174.900 0.122 0.000 0.982 393 G CA 0.284 45.478 45.100 0.157 0.000 0.650 393 G HN 1.895 nan 8.290 nan 0.000 0.527 394 G N -1.161 107.722 108.800 0.138 0.000 2.246 394 G HA2 0.093 4.053 3.960 0.000 0.000 0.273 394 G HA3 0.093 4.053 3.960 0.000 0.000 0.273 394 G C 0.358 175.312 174.900 0.090 0.000 1.055 394 G CA 1.375 46.528 45.100 0.089 0.000 0.851 394 G HN 2.018 nan 8.290 nan 0.000 0.500 395 T N 0.371 115.009 114.554 0.140 0.000 2.767 395 T HA 0.581 4.932 4.350 0.000 0.000 0.284 395 T C -0.105 174.737 174.700 0.236 0.000 0.973 395 T CA -0.600 61.607 62.100 0.178 0.000 0.996 395 T CB 0.355 69.341 68.868 0.195 0.000 0.927 395 T HN 0.299 nan 8.240 nan 0.000 0.456 396 N N 3.139 121.993 118.700 0.256 0.000 2.284 396 N HA 0.688 5.429 4.740 0.000 0.000 0.300 396 N C -1.244 174.387 175.510 0.201 0.000 1.047 396 N CA -0.594 52.632 53.050 0.293 0.000 0.821 396 N CB 2.109 40.724 38.487 0.214 0.000 1.337 396 N HN 0.752 nan 8.380 nan 0.000 0.482 397 A N 0.917 123.748 122.820 0.018 0.000 2.449 397 A HA 0.790 5.110 4.320 0.000 0.000 0.302 397 A C -0.754 176.787 177.584 -0.071 0.000 1.048 397 A CA -0.494 51.466 52.037 -0.129 0.000 0.708 397 A CB 1.358 20.030 19.000 -0.547 0.000 1.274 397 A HN 0.445 nan 8.150 nan 0.000 0.410 398 T N 2.226 116.787 114.554 0.012 0.000 2.881 398 T HA 0.589 4.939 4.350 0.000 0.000 0.290 398 T C -0.840 173.906 174.700 0.077 0.000 1.000 398 T CA -0.224 61.882 62.100 0.009 0.000 0.978 398 T CB 0.877 69.765 68.868 0.033 0.000 0.997 398 T HN 0.492 nan 8.240 nan 0.000 0.443 399 L N 2.679 123.918 121.223 0.028 0.000 2.341 399 L HA 0.774 5.114 4.340 0.000 0.000 0.278 399 L C -0.689 176.195 176.870 0.024 0.000 1.005 399 L CA -1.132 53.733 54.840 0.041 0.000 0.818 399 L CB 1.896 43.946 42.059 -0.014 0.000 1.259 399 L HN 0.321 nan 8.230 nan 0.000 0.418 400 V N 4.060 123.998 119.914 0.041 0.000 2.409 400 V HA 0.512 4.633 4.120 0.000 0.000 0.291 400 V C -0.114 175.997 176.094 0.028 0.000 1.020 400 V CA -0.322 62.001 62.300 0.037 0.000 0.848 400 V CB 1.768 33.621 31.823 0.050 0.000 0.990 400 V HN 0.715 nan 8.190 nan 0.000 0.430 401 M N 5.177 124.790 119.600 0.023 0.000 2.393 401 M HA 0.637 5.117 4.480 0.000 0.000 0.316 401 M C -0.533 175.781 176.300 0.023 0.000 1.087 401 M CA -0.396 54.914 55.300 0.017 0.000 0.937 401 M CB 2.505 35.109 32.600 0.007 0.000 1.668 401 M HN 0.525 nan 8.290 nan 0.000 0.438 402 R N 1.823 122.334 120.500 0.018 0.000 2.575 402 R HA 0.427 4.767 4.340 0.000 0.000 0.293 402 R C -0.976 175.329 176.300 0.008 0.000 0.983 402 R CA -0.753 55.357 56.100 0.017 0.000 0.887 402 R CB 1.760 32.071 30.300 0.018 0.000 1.184 402 R HN 0.627 nan 8.270 nan 0.000 0.445 403 K N 2.754 123.158 120.400 0.006 0.000 2.524 403 K HA -0.019 4.301 4.320 0.000 0.000 0.279 403 K C -0.147 176.445 176.600 -0.013 0.000 0.993 403 K CA 0.079 56.362 56.287 -0.006 0.000 1.030 403 K CB 0.444 32.941 32.500 -0.005 0.000 0.891 403 K HN 0.232 nan 8.250 nan 0.000 0.488 404 L N 0.000 121.206 121.223 -0.029 0.000 2.949 404 L HA 0.000 4.340 4.340 0.000 0.000 0.249 404 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 404 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 404 L HN 0.000 nan 8.230 nan 0.000 0.502