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 1g5x_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 0.000 176.603 176.600 0.006 0.000 0.988 2 K CA 0.000 56.291 56.287 0.006 0.000 0.838 2 K CB 0.000 32.506 32.500 0.010 0.000 1.064 3 R N 0.844 121.345 120.500 0.001 0.000 2.368 3 R HA 0.588 4.944 4.340 0.027 0.000 0.302 3 R C -0.595 175.698 176.300 -0.012 0.000 1.002 3 R CA -0.218 55.881 56.100 -0.001 0.000 0.929 3 R CB 1.740 32.040 30.300 0.000 0.000 1.073 3 R HN 0.092 nan 8.270 nan 0.000 0.464 4 A N 2.952 125.762 122.820 -0.017 0.000 2.304 4 A HA 0.568 4.904 4.320 0.027 0.000 0.314 4 A C -0.326 177.236 177.584 -0.037 0.000 1.187 4 A CA -0.679 51.337 52.037 -0.036 0.000 0.810 4 A CB 0.974 19.947 19.000 -0.046 0.000 1.183 4 A HN 0.530 nan 8.150 nan 0.000 0.487 5 V N 0.403 120.291 119.914 -0.044 0.000 2.960 5 V HA 0.701 4.837 4.120 0.027 0.000 0.315 5 V C -0.517 175.551 176.094 -0.043 0.000 1.087 5 V CA -1.104 61.173 62.300 -0.038 0.000 0.982 5 V CB 1.742 33.543 31.823 -0.036 0.000 1.039 5 V HN 0.594 nan 8.190 nan 0.000 0.437 6 I N 3.355 123.916 120.570 -0.016 0.000 2.297 6 I HA 0.339 4.525 4.170 0.027 0.000 0.291 6 I C 1.164 177.343 176.117 0.103 0.000 1.033 6 I CA 0.202 61.503 61.300 0.002 0.000 1.253 6 I CB 0.874 38.867 38.000 -0.013 0.000 1.396 6 I HN 1.013 nan 8.210 nan 0.000 0.476 7 T N 1.384 115.977 114.554 0.065 0.000 3.176 7 T HA 0.537 4.903 4.350 0.027 0.000 0.263 7 T C 0.522 175.349 174.700 0.212 0.000 1.021 7 T CA -0.432 61.732 62.100 0.105 0.000 0.905 7 T CB 0.189 69.070 68.868 0.021 0.000 1.057 7 T HN 0.802 nan 8.240 nan 0.000 0.558 8 G N 1.335 110.265 108.800 0.215 0.000 2.473 8 G HA2 0.497 4.473 3.960 0.027 0.000 0.298 8 G HA3 0.497 4.473 3.960 0.027 0.000 0.298 8 G C -1.993 172.879 174.900 -0.046 0.000 1.575 8 G CA -0.907 44.296 45.100 0.172 0.000 0.846 8 G HN 0.728 nan 8.290 nan 0.000 0.585 9 L N -0.800 120.367 121.223 -0.093 0.000 2.465 9 L HA 1.061 5.417 4.340 0.027 0.000 0.257 9 L C -0.060 176.753 176.870 -0.095 0.000 0.988 9 L CA -0.721 54.018 54.840 -0.170 0.000 0.827 9 L CB 1.980 43.827 42.059 -0.353 0.000 1.397 9 L HN 1.322 nan 8.230 nan 0.000 0.410 10 G N 1.363 110.106 108.800 -0.094 0.000 2.667 10 G HA2 0.788 4.764 3.960 0.027 0.000 0.298 10 G HA3 0.788 4.764 3.960 0.027 0.000 0.298 10 G C -1.998 172.863 174.900 -0.065 0.000 1.377 10 G CA -0.699 44.361 45.100 -0.067 0.000 0.964 10 G HN 1.021 nan 8.290 nan 0.000 0.493 11 I N 0.801 121.347 120.570 -0.040 0.000 2.743 11 I HA 0.542 4.729 4.170 0.027 0.000 0.292 11 I C -1.554 174.547 176.117 -0.027 0.000 1.343 11 I CA -0.882 60.395 61.300 -0.039 0.000 1.038 11 I CB 2.279 40.258 38.000 -0.034 0.000 1.311 11 I HN 0.336 nan 8.210 nan 0.000 0.426 12 V N 6.726 126.609 119.914 -0.052 0.000 2.380 12 V HA 0.598 4.734 4.120 0.027 0.000 0.286 12 V C -0.228 175.765 176.094 -0.169 0.000 1.015 12 V CA -0.111 62.133 62.300 -0.093 0.000 0.834 12 V CB 1.315 33.085 31.823 -0.088 0.000 1.009 12 V HN 0.820 nan 8.190 nan 0.000 0.428 13 S N 2.608 118.237 115.700 -0.118 0.000 2.720 13 S HA 0.418 4.904 4.470 0.027 0.000 0.287 13 S C 1.142 175.682 174.600 -0.101 0.000 1.168 13 S CA 0.153 58.285 58.200 -0.113 0.000 0.832 13 S CB 1.755 64.965 63.200 0.016 0.000 1.166 13 S HN 0.907 nan 8.310 nan 0.000 0.493 14 S N 0.231 115.882 115.700 -0.082 0.000 2.507 14 S HA -0.034 4.452 4.470 0.027 0.000 0.235 14 S C 1.362 175.939 174.600 -0.038 0.000 0.988 14 S CA 1.000 59.161 58.200 -0.065 0.000 0.944 14 S CB -1.155 62.016 63.200 -0.047 0.000 0.762 14 S HN 1.080 nan 8.310 nan 0.000 0.526 15 I N -3.126 117.424 120.570 -0.034 0.000 4.081 15 I HA 0.678 4.865 4.170 0.027 0.000 0.333 15 I C 0.513 176.608 176.117 -0.037 0.000 1.413 15 I CA -0.511 60.760 61.300 -0.047 0.000 1.110 15 I CB 0.568 38.511 38.000 -0.096 0.000 1.082 15 I HN 0.257 nan 8.210 nan 0.000 0.402 16 G N 0.750 109.536 108.800 -0.023 0.000 2.442 16 G HA2 0.175 4.151 3.960 0.027 0.000 0.296 16 G HA3 0.175 4.151 3.960 0.027 0.000 0.296 16 G C -1.044 173.846 174.900 -0.017 0.000 1.564 16 G CA -0.517 44.574 45.100 -0.014 0.000 0.828 16 G HN -0.047 nan 8.290 nan 0.000 0.571 17 N N -0.031 118.661 118.700 -0.013 0.000 2.205 17 N HA 0.145 4.901 4.740 0.027 0.000 0.201 17 N C 0.124 175.634 175.510 0.000 0.000 1.128 17 N CA 0.270 53.313 53.050 -0.012 0.000 0.867 17 N CB 0.534 39.018 38.487 -0.005 0.000 0.996 17 N HN 0.812 nan 8.380 nan 0.000 0.503 18 N N -1.578 117.125 118.700 0.004 0.000 3.185 18 N HA -0.038 4.718 4.740 0.027 0.000 0.238 18 N C 0.365 175.886 175.510 0.017 0.000 1.451 18 N CA -0.572 52.483 53.050 0.010 0.000 0.888 18 N CB 0.436 38.929 38.487 0.011 0.000 1.413 18 N HN -0.149 nan 8.380 nan 0.000 0.511 19 Q N -1.061 118.754 119.800 0.025 0.000 2.226 19 Q HA -0.151 4.205 4.340 0.027 0.000 0.204 19 Q C 0.779 176.793 176.000 0.023 0.000 0.975 19 Q CA 1.555 57.383 55.803 0.042 0.000 0.866 19 Q CB -0.288 28.487 28.738 0.061 0.000 0.915 19 Q HN 0.641 nan 8.270 nan 0.000 0.440 20 Q N 1.215 121.018 119.800 0.005 0.000 2.079 20 Q HA -0.123 4.233 4.340 0.027 0.000 0.200 20 Q C 1.751 177.725 176.000 -0.043 0.000 0.974 20 Q CA 1.977 57.762 55.803 -0.029 0.000 0.840 20 Q CB 0.103 28.827 28.738 -0.023 0.000 0.898 20 Q HN 0.622 nan 8.270 nan 0.000 0.430 21 E N -0.525 119.659 120.200 -0.026 0.000 2.150 21 E HA -0.115 4.251 4.350 0.027 0.000 0.193 21 E C 1.936 178.514 176.600 -0.037 0.000 0.985 21 E CA 1.128 57.508 56.400 -0.033 0.000 0.814 21 E CB 0.001 29.688 29.700 -0.021 0.000 0.752 21 E HN 0.118 nan 8.360 nan 0.000 0.466 22 V N 2.127 122.032 119.914 -0.014 0.000 2.307 22 V HA -0.241 3.895 4.120 0.027 0.000 0.245 22 V C 2.334 178.411 176.094 -0.029 0.000 1.045 22 V CA 1.304 63.599 62.300 -0.007 0.000 1.024 22 V CB -0.463 31.408 31.823 0.080 0.000 0.651 22 V HN 0.315 nan 8.190 nan 0.000 0.449 23 L N 0.213 121.421 121.223 -0.026 0.000 1.956 23 L HA -0.271 4.086 4.340 0.027 0.000 0.216 23 L C 2.673 179.452 176.870 -0.150 0.000 1.073 23 L CA 2.496 57.295 54.840 -0.069 0.000 0.762 23 L CB -0.806 41.146 42.059 -0.178 0.000 0.889 23 L HN 0.380 nan 8.230 nan 0.000 0.433 24 A N -1.280 121.449 122.820 -0.152 0.000 1.958 24 A HA -0.277 4.060 4.320 0.027 0.000 0.221 24 A C 2.427 179.934 177.584 -0.129 0.000 1.178 24 A CA 2.335 54.280 52.037 -0.154 0.000 0.642 24 A CB -0.859 18.074 19.000 -0.111 0.000 0.816 24 A HN 0.555 nan 8.150 nan 0.000 0.453 25 S N -0.789 114.851 115.700 -0.099 0.000 2.368 25 S HA -0.047 4.439 4.470 0.027 0.000 0.224 25 S C 1.870 176.414 174.600 -0.094 0.000 1.029 25 S CA 1.278 59.424 58.200 -0.090 0.000 0.988 25 S CB -0.416 62.731 63.200 -0.088 0.000 0.838 25 S HN 0.519 nan 8.310 nan 0.000 0.462 26 L N 0.920 122.094 121.223 -0.082 0.000 2.017 26 L HA -0.106 4.251 4.340 0.027 0.000 0.208 26 L C 2.789 179.677 176.870 0.030 0.000 1.073 26 L CA 1.309 56.147 54.840 -0.004 0.000 0.745 26 L CB -0.492 41.664 42.059 0.162 0.000 0.894 26 L HN 0.230 nan 8.230 nan 0.000 0.432 27 R N 0.114 120.520 120.500 -0.158 0.000 2.096 27 R HA -0.175 4.181 4.340 0.027 0.000 0.235 27 R C 1.952 178.173 176.300 -0.132 0.000 1.127 27 R CA 1.350 57.276 56.100 -0.290 0.000 0.968 27 R CB -0.259 29.724 30.300 -0.527 0.000 0.861 27 R HN 0.491 nan 8.270 nan 0.000 0.440 28 E N -0.662 119.472 120.200 -0.109 0.000 2.435 28 E HA 0.030 4.396 4.350 0.027 0.000 0.195 28 E C 0.622 177.196 176.600 -0.044 0.000 1.029 28 E CA 0.325 56.682 56.400 -0.073 0.000 0.865 28 E CB 0.352 30.009 29.700 -0.072 0.000 0.833 28 E HN 0.487 nan 8.360 nan 0.000 0.510 29 G N 2.260 111.038 108.800 -0.036 0.000 2.272 29 G HA2 -0.347 3.629 3.960 0.027 0.000 0.280 29 G HA3 -0.347 3.629 3.960 0.027 0.000 0.280 29 G C -0.125 174.756 174.900 -0.032 0.000 1.067 29 G CA 0.229 45.313 45.100 -0.025 0.000 0.902 29 G HN 0.127 nan 8.290 nan 0.000 0.500 30 R N 0.289 120.762 120.500 -0.044 0.000 2.265 30 R HA 0.486 4.842 4.340 0.027 0.000 0.314 30 R C 0.805 177.082 176.300 -0.038 0.000 1.053 30 R CA 0.093 56.170 56.100 -0.038 0.000 0.931 30 R CB 0.774 31.048 30.300 -0.043 0.000 1.024 30 R HN 0.231 nan 8.270 nan 0.000 0.457 31 S N 1.414 117.101 115.700 -0.021 0.000 2.564 31 S HA 0.228 4.714 4.470 0.027 0.000 0.278 31 S C 0.985 175.583 174.600 -0.002 0.000 1.333 31 S CA -0.289 57.904 58.200 -0.011 0.000 1.048 31 S CB 1.088 64.291 63.200 0.005 0.000 0.900 31 S HN 0.792 nan 8.310 nan 0.000 0.505 32 G N 3.696 112.496 108.800 0.001 0.000 3.393 32 G HA2 0.236 4.212 3.960 0.027 0.000 0.255 32 G HA3 0.236 4.212 3.960 0.027 0.000 0.255 32 G C 0.071 174.999 174.900 0.047 0.000 1.097 32 G CA -0.243 44.863 45.100 0.011 0.000 0.780 32 G HN 0.588 nan 8.290 nan 0.000 0.540 33 I N 2.719 123.328 120.570 0.064 0.000 2.395 33 I HA 0.388 4.574 4.170 0.027 0.000 0.289 33 I C 0.531 176.732 176.117 0.140 0.000 1.023 33 I CA -0.312 61.054 61.300 0.110 0.000 1.350 33 I CB 0.408 38.467 38.000 0.100 0.000 1.409 33 I HN 0.070 nan 8.210 nan 0.000 0.507 34 T N 2.618 117.292 114.554 0.201 0.000 2.883 34 T HA 0.530 4.896 4.350 0.027 0.000 0.296 34 T C -0.521 174.333 174.700 0.257 0.000 1.117 34 T CA -0.756 61.479 62.100 0.225 0.000 1.006 34 T CB 1.832 70.838 68.868 0.231 0.000 1.191 34 T HN 0.245 nan 8.240 nan 0.000 0.508 35 F N 1.435 121.446 119.950 0.102 0.000 2.459 35 F HA 0.551 5.098 4.527 0.032 0.000 0.346 35 F C 0.429 176.212 175.800 -0.029 0.000 1.128 35 F CA 0.062 58.091 58.000 0.048 0.000 1.268 35 F CB 0.846 39.867 39.000 0.034 0.000 1.161 35 F HN 0.665 nan 8.300 nan 0.000 0.583 36 S N 4.879 119.839 115.700 -1.233 0.000 2.596 36 S HA 0.195 4.681 4.470 0.027 0.000 0.318 36 S C 0.481 174.268 174.600 -1.354 0.000 1.097 36 S CA -0.721 56.731 58.200 -1.248 0.000 1.080 36 S CB 1.301 63.545 63.200 -1.593 0.000 0.991 36 S HN 0.860 nan 8.310 nan 0.000 0.471 37 Q N 2.952 122.312 119.800 -0.733 0.000 2.083 37 Q HA -0.096 4.260 4.340 0.027 0.000 0.198 37 Q C 1.869 177.625 176.000 -0.405 0.000 0.969 37 Q CA 1.879 57.468 55.803 -0.357 0.000 0.838 37 Q CB -0.359 28.345 28.738 -0.056 0.000 0.900 37 Q HN 0.970 nan 8.270 nan 0.000 0.436 38 E N 0.180 120.123 120.200 -0.429 0.000 2.048 38 E HA -0.216 4.150 4.350 0.027 0.000 0.202 38 E C 2.058 178.473 176.600 -0.308 0.000 1.021 38 E CA 1.733 57.956 56.400 -0.296 0.000 0.825 38 E CB -0.334 29.251 29.700 -0.191 0.000 0.756 38 E HN 0.321 nan 8.360 nan 0.000 0.454 39 L N 0.432 121.382 121.223 -0.455 0.000 2.046 39 L HA -0.186 4.171 4.340 0.027 0.000 0.208 39 L C 2.944 179.662 176.870 -0.253 0.000 1.077 39 L CA 1.813 56.495 54.840 -0.264 0.000 0.747 39 L CB -0.671 41.197 42.059 -0.318 0.000 0.896 39 L HN 0.231 nan 8.230 nan 0.000 0.432 40 K N 0.385 120.502 120.400 -0.472 0.000 2.026 40 K HA -0.202 4.134 4.320 0.027 0.000 0.208 40 K C 1.658 178.051 176.600 -0.344 0.000 1.048 40 K CA 1.824 57.738 56.287 -0.623 0.000 0.929 40 K CB -0.006 32.035 32.500 -0.765 0.000 0.713 40 K HN 0.197 nan 8.250 nan 0.000 0.439 41 D N 0.164 120.385 120.400 -0.298 0.000 2.265 41 D HA -0.111 4.546 4.640 0.027 0.000 0.208 41 D C 1.831 177.960 176.300 -0.285 0.000 0.977 41 D CA 0.716 54.569 54.000 -0.245 0.000 0.871 41 D CB -0.097 40.569 40.800 -0.224 0.000 0.925 41 D HN 0.123 nan 8.370 nan 0.000 0.485 42 S N -1.315 114.203 115.700 -0.303 0.000 2.383 42 S HA 0.030 4.516 4.470 0.027 0.000 0.227 42 S C 1.668 176.145 174.600 -0.205 0.000 1.026 42 S CA 1.472 59.464 58.200 -0.347 0.000 0.981 42 S CB 0.083 63.189 63.200 -0.157 0.000 0.818 42 S HN 0.496 nan 8.310 nan 0.000 0.472 43 G N -0.253 108.478 108.800 -0.116 0.000 2.192 43 G HA2 -0.178 3.799 3.960 0.027 0.000 0.193 43 G HA3 -0.178 3.799 3.960 0.027 0.000 0.193 43 G C 0.136 175.052 174.900 0.027 0.000 0.999 43 G CA -0.069 45.002 45.100 -0.048 0.000 0.659 43 G HN 0.389 nan 8.290 nan 0.000 0.503 44 M N 0.078 119.710 119.600 0.054 0.000 2.232 44 M HA 0.355 4.852 4.480 0.027 0.000 0.321 44 M C 1.756 178.154 176.300 0.163 0.000 1.101 44 M CA 0.266 55.629 55.300 0.105 0.000 1.181 44 M CB 0.489 33.161 32.600 0.120 0.000 1.432 44 M HN 0.187 nan 8.290 nan 0.000 0.457 45 R N -0.276 120.264 120.500 0.067 0.000 2.280 45 R HA 0.128 4.485 4.340 0.027 0.000 0.195 45 R C 0.339 176.468 176.300 -0.286 0.000 0.935 45 R CA 0.076 56.152 56.100 -0.039 0.000 1.033 45 R CB 0.250 30.525 30.300 -0.042 0.000 0.964 45 R HN 0.499 nan 8.270 nan 0.000 0.489 46 S N 0.423 116.046 115.700 -0.128 0.000 2.438 46 S HA 0.176 4.662 4.470 0.027 0.000 0.293 46 S C -0.123 174.446 174.600 -0.051 0.000 1.141 46 S CA -0.654 57.456 58.200 -0.150 0.000 1.080 46 S CB 0.361 63.533 63.200 -0.046 0.000 0.978 46 S HN 0.358 nan 8.310 nan 0.000 0.479 47 H N 2.467 121.474 119.070 -0.104 0.000 2.581 47 H HA 0.284 4.856 4.556 0.025 0.000 0.275 47 H C -0.032 175.093 175.328 -0.337 0.000 1.126 47 H CA -0.588 55.278 56.048 -0.304 0.000 1.097 47 H CB 0.513 30.109 29.762 -0.278 0.000 1.626 47 H HN 0.433 nan 8.280 nan 0.000 0.565 48 V N -1.717 118.174 119.914 -0.038 0.000 2.483 48 V HA 0.383 4.519 4.120 0.027 0.000 0.295 48 V C -0.753 175.446 176.094 0.176 0.000 1.035 48 V CA -0.854 61.481 62.300 0.060 0.000 0.896 48 V CB 1.764 33.660 31.823 0.122 0.000 0.986 48 V HN 0.182 nan 8.190 nan 0.000 0.447 49 W N 2.017 123.332 121.300 0.025 0.000 2.781 49 W HA 0.808 5.480 4.660 0.021 0.000 0.345 49 W C 0.419 176.961 176.519 0.038 0.000 1.085 49 W CA -1.099 56.262 57.345 0.027 0.000 1.198 49 W CB 2.562 32.031 29.460 0.014 0.000 1.423 49 W HN 0.909 nan 8.180 nan 0.000 0.532 50 G N 3.515 112.411 108.800 0.161 0.000 4.662 50 G HA2 0.126 4.102 3.960 0.027 0.000 0.328 50 G HA3 0.126 4.102 3.960 0.027 0.000 0.328 50 G C -0.345 174.484 174.900 -0.118 0.000 1.451 50 G CA -0.575 44.547 45.100 0.038 0.000 1.154 50 G HN 0.346 nan 8.290 nan 0.000 0.547 51 N N 0.121 118.743 118.700 -0.130 0.000 2.513 51 N HA 0.208 4.964 4.740 0.027 0.000 0.274 51 N C -0.392 175.008 175.510 -0.185 0.000 1.189 51 N CA -0.457 52.421 53.050 -0.286 0.000 0.975 51 N CB 2.082 40.408 38.487 -0.269 0.000 1.157 51 N HN -0.114 nan 8.380 nan 0.000 0.465 52 V N 1.588 121.359 119.914 -0.239 0.000 2.432 52 V HA 0.077 4.213 4.120 0.027 0.000 0.271 52 V C 0.408 176.444 176.094 -0.097 0.000 1.046 52 V CA -0.507 61.663 62.300 -0.217 0.000 0.945 52 V CB 0.179 31.748 31.823 -0.423 0.000 0.992 52 V HN 0.592 nan 8.190 nan 0.000 0.471 53 K N 5.560 125.927 120.400 -0.055 0.000 2.111 53 K HA 0.553 4.889 4.320 0.027 0.000 0.249 53 K C -0.845 175.758 176.600 0.005 0.000 1.157 53 K CA 0.146 56.430 56.287 -0.006 0.000 1.048 53 K CB 0.014 32.517 32.500 0.006 0.000 1.498 53 K HN 0.492 nan 8.250 nan 0.000 0.344 54 L N 0.843 122.080 121.223 0.023 0.000 2.847 54 L HA 0.200 4.556 4.340 0.027 0.000 0.261 54 L C -1.860 175.048 176.870 0.065 0.000 0.926 54 L CA -0.490 54.374 54.840 0.040 0.000 1.010 54 L CB 1.704 43.785 42.059 0.036 0.000 1.538 54 L HN 0.242 nan 8.230 nan 0.000 0.465 55 D N 2.775 123.207 120.400 0.053 0.000 2.359 55 D HA 0.147 4.804 4.640 0.027 0.000 0.250 55 D C 1.069 177.398 176.300 0.050 0.000 1.264 55 D CA 0.628 54.658 54.000 0.050 0.000 0.911 55 D CB 1.290 42.113 40.800 0.038 0.000 1.056 55 D HN 0.712 nan 8.370 nan 0.000 0.499 56 T N 0.036 114.625 114.554 0.058 0.000 3.160 56 T HA -0.011 4.355 4.350 0.027 0.000 0.257 56 T C 0.820 175.522 174.700 0.003 0.000 1.147 56 T CA -0.197 61.931 62.100 0.046 0.000 1.064 56 T CB -0.390 68.509 68.868 0.052 0.000 0.949 56 T HN 0.217 nan 8.240 nan 0.000 0.526 57 T N 2.397 116.951 114.554 0.001 0.000 2.817 57 T HA 0.437 4.803 4.350 0.027 0.000 0.295 57 T C 1.551 176.239 174.700 -0.020 0.000 0.958 57 T CA 0.563 62.652 62.100 -0.018 0.000 1.157 57 T CB 0.243 69.106 68.868 -0.009 0.000 0.898 57 T HN 0.660 nan 8.240 nan 0.000 0.536 58 G N 2.547 111.322 108.800 -0.041 0.000 2.234 58 G HA2 -0.261 3.715 3.960 0.027 0.000 0.260 58 G HA3 -0.261 3.715 3.960 0.027 0.000 0.260 58 G C 0.847 175.729 174.900 -0.030 0.000 0.987 58 G CA 0.054 45.131 45.100 -0.038 0.000 0.625 58 G HN 0.618 nan 8.290 nan 0.000 0.532 59 L N 0.438 121.651 121.223 -0.017 0.000 2.265 59 L HA 0.350 4.706 4.340 0.027 0.000 0.215 59 L C 1.474 178.341 176.870 -0.005 0.000 1.117 59 L CA 1.268 56.115 54.840 0.011 0.000 0.782 59 L CB -0.199 41.885 42.059 0.041 0.000 0.914 59 L HN 0.511 nan 8.230 nan 0.000 0.441 60 I N -1.616 118.901 120.570 -0.087 0.000 2.689 60 I HA 0.177 4.363 4.170 0.027 0.000 0.299 60 I C 0.056 176.057 176.117 -0.193 0.000 1.059 60 I CA -1.128 60.055 61.300 -0.195 0.000 1.055 60 I CB 1.734 39.480 38.000 -0.423 0.000 1.243 60 I HN -0.202 nan 8.210 nan 0.000 0.425 61 D N 3.808 124.093 120.400 -0.192 0.000 2.667 61 D HA -0.096 4.561 4.640 0.027 0.000 0.226 61 D C 1.140 177.333 176.300 -0.178 0.000 1.137 61 D CA 0.784 54.694 54.000 -0.151 0.000 0.855 61 D CB 1.058 41.775 40.800 -0.139 0.000 1.194 61 D HN 0.502 nan 8.370 nan 0.000 0.492 62 R N 2.713 123.129 120.500 -0.140 0.000 2.073 62 R HA -0.119 4.237 4.340 0.027 0.000 0.234 62 R C 1.928 178.105 176.300 -0.204 0.000 1.134 62 R CA 1.105 57.110 56.100 -0.159 0.000 0.952 62 R CB 0.115 30.345 30.300 -0.117 0.000 0.850 62 R HN 0.429 nan 8.270 nan 0.000 0.433 63 K N -0.124 120.182 120.400 -0.158 0.000 2.283 63 K HA -0.064 4.273 4.320 0.027 0.000 0.202 63 K C 1.889 178.405 176.600 -0.141 0.000 1.048 63 K CA 0.877 57.073 56.287 -0.152 0.000 0.948 63 K CB 0.218 32.680 32.500 -0.063 0.000 0.742 63 K HN 0.095 nan 8.250 nan 0.000 0.458 64 V N 0.290 120.115 119.914 -0.149 0.000 2.379 64 V HA -0.123 4.013 4.120 0.027 0.000 0.243 64 V C 1.996 177.979 176.094 -0.186 0.000 1.035 64 V CA 1.048 63.274 62.300 -0.123 0.000 1.035 64 V CB 0.091 31.762 31.823 -0.255 0.000 0.673 64 V HN 0.081 nan 8.190 nan 0.000 0.457 65 V N 2.256 121.984 119.914 -0.311 0.000 3.241 65 V HA -0.163 3.973 4.120 0.027 0.000 0.269 65 V C 2.637 178.485 176.094 -0.411 0.000 1.151 65 V CA 1.638 63.736 62.300 -0.336 0.000 1.158 65 V CB -0.776 30.858 31.823 -0.316 0.000 0.764 65 V HN 0.676 nan 8.190 nan 0.000 0.508 66 R N -0.960 119.182 120.500 -0.596 0.000 2.152 66 R HA -0.122 4.235 4.340 0.027 0.000 0.232 66 R C 1.851 177.496 176.300 -1.091 0.000 1.117 66 R CA 1.959 57.463 56.100 -0.994 0.000 0.981 66 R CB -0.710 28.699 30.300 -1.485 0.000 0.870 66 R HN 0.522 nan 8.270 nan 0.000 0.451 67 F N 1.242 120.899 119.950 -0.488 0.000 2.569 67 F HA 0.263 4.803 4.527 0.021 0.000 0.295 67 F C 1.171 176.803 175.800 -0.280 0.000 1.115 67 F CA -0.014 57.809 58.000 -0.295 0.000 1.450 67 F CB -0.105 38.794 39.000 -0.170 0.000 1.107 67 F HN -0.120 nan 8.300 nan 0.000 0.563 68 M N -0.061 119.442 119.600 -0.161 0.000 2.291 68 M HA 0.343 4.839 4.480 0.027 0.000 0.324 68 M C 0.498 176.617 176.300 -0.301 0.000 1.148 68 M CA -0.491 54.696 55.300 -0.188 0.000 1.104 68 M CB 1.087 33.584 32.600 -0.171 0.000 1.483 68 M HN 0.002 nan 8.290 nan 0.000 0.467 69 S N -0.900 114.668 115.700 -0.220 0.000 2.739 69 S HA 0.373 4.859 4.470 0.027 0.000 0.306 69 S C 0.187 174.710 174.600 -0.130 0.000 1.115 69 S CA -0.813 57.302 58.200 -0.142 0.000 0.985 69 S CB 1.344 64.536 63.200 -0.013 0.000 1.133 69 S HN 0.669 nan 8.310 nan 0.000 0.541 70 D N 1.173 121.497 120.400 -0.127 0.000 2.133 70 D HA -0.055 4.601 4.640 0.027 0.000 0.195 70 D C 2.186 178.171 176.300 -0.525 0.000 0.997 70 D CA 1.974 55.711 54.000 -0.439 0.000 0.840 70 D CB -0.831 39.707 40.800 -0.437 0.000 0.947 70 D HN 0.686 nan 8.370 nan 0.000 0.452 71 A N 0.241 122.948 122.820 -0.189 0.000 1.908 71 A HA -0.192 4.144 4.320 0.027 0.000 0.218 71 A C 2.438 180.022 177.584 -0.001 0.000 1.181 71 A CA 2.067 54.088 52.037 -0.027 0.000 0.627 71 A CB -0.635 18.383 19.000 0.031 0.000 0.818 71 A HN 0.184 nan 8.150 nan 0.000 0.445 72 S N -0.466 115.215 115.700 -0.032 0.000 2.368 72 S HA -0.056 4.431 4.470 0.027 0.000 0.224 72 S C 1.810 176.436 174.600 0.044 0.000 1.029 72 S CA 1.266 59.479 58.200 0.020 0.000 0.988 72 S CB -0.441 62.753 63.200 -0.010 0.000 0.838 72 S HN 0.532 nan 8.310 nan 0.000 0.462 73 I N 0.423 120.943 120.570 -0.082 0.000 2.179 73 I HA -0.217 3.969 4.170 0.027 0.000 0.242 73 I C 2.027 178.220 176.117 0.128 0.000 1.088 73 I CA 1.301 62.566 61.300 -0.058 0.000 1.357 73 I CB -0.375 37.495 38.000 -0.215 0.000 1.051 73 I HN 0.270 nan 8.210 nan 0.000 0.409 74 Y N 0.700 121.040 120.300 0.066 0.000 2.181 74 Y HA -0.182 4.383 4.550 0.026 0.000 0.288 74 Y C 2.627 178.570 175.900 0.072 0.000 1.146 74 Y CA 0.751 58.884 58.100 0.055 0.000 1.164 74 Y CB -1.311 37.159 38.460 0.016 0.000 0.982 74 Y HN 0.136 nan 8.280 nan 0.000 0.515 75 A N -0.664 122.302 122.820 0.243 0.000 1.929 75 A HA -0.164 4.173 4.320 0.027 0.000 0.216 75 A C 2.177 179.865 177.584 0.174 0.000 1.176 75 A CA 1.112 53.244 52.037 0.158 0.000 0.628 75 A CB -1.262 17.814 19.000 0.126 0.000 0.816 75 A HN 0.408 nan 8.150 nan 0.000 0.444 76 F N 0.781 120.800 119.950 0.114 0.000 2.075 76 F HA -0.142 4.400 4.527 0.025 0.000 0.297 76 F C 1.917 177.826 175.800 0.181 0.000 1.113 76 F CA 1.802 59.917 58.000 0.192 0.000 1.218 76 F CB -0.249 38.815 39.000 0.108 0.000 0.984 76 F HN 0.133 nan 8.300 nan 0.000 0.472 77 L N -0.713 120.732 121.223 0.370 0.000 2.083 77 L HA -0.233 4.123 4.340 0.027 0.000 0.209 77 L C 2.477 179.387 176.870 0.067 0.000 1.083 77 L CA 1.387 56.366 54.840 0.233 0.000 0.752 77 L CB -0.953 41.246 42.059 0.233 0.000 0.899 77 L HN 0.106 nan 8.230 nan 0.000 0.433 78 S N -0.422 115.305 115.700 0.046 0.000 2.383 78 S HA -0.177 4.309 4.470 0.027 0.000 0.227 78 S C 1.912 176.439 174.600 -0.121 0.000 1.026 78 S CA 1.388 59.572 58.200 -0.026 0.000 0.981 78 S CB -0.154 63.038 63.200 -0.013 0.000 0.818 78 S HN 0.365 nan 8.310 nan 0.000 0.472 79 M N 1.230 120.704 119.600 -0.211 0.000 2.254 79 M HA -0.026 4.470 4.480 0.027 0.000 0.265 79 M C 1.921 177.887 176.300 -0.558 0.000 1.066 79 M CA 1.284 56.295 55.300 -0.483 0.000 1.123 79 M CB -0.023 32.114 32.600 -0.771 0.000 1.388 79 M HN 0.202 nan 8.290 nan 0.000 0.425 80 E N -0.153 119.843 120.200 -0.341 0.000 2.051 80 E HA -0.249 4.117 4.350 0.027 0.000 0.192 80 E C 2.011 178.522 176.600 -0.148 0.000 0.991 80 E CA 1.682 57.965 56.400 -0.195 0.000 0.799 80 E CB -0.017 29.663 29.700 -0.032 0.000 0.748 80 E HN 0.638 nan 8.360 nan 0.000 0.449 81 Q N -0.066 119.673 119.800 -0.102 0.000 2.002 81 Q HA -0.202 4.154 4.340 0.027 0.000 0.204 81 Q C 2.281 178.236 176.000 -0.075 0.000 0.988 81 Q CA 1.487 57.254 55.803 -0.060 0.000 0.843 81 Q CB -0.265 28.452 28.738 -0.035 0.000 0.908 81 Q HN 0.263 nan 8.270 nan 0.000 0.420 82 A N 1.002 123.756 122.820 -0.110 0.000 1.917 82 A HA -0.222 4.114 4.320 0.027 0.000 0.219 82 A C 2.055 179.597 177.584 -0.069 0.000 1.182 82 A CA 1.467 53.458 52.037 -0.077 0.000 0.633 82 A CB -0.814 18.141 19.000 -0.074 0.000 0.819 82 A HN 0.350 nan 8.150 nan 0.000 0.448 83 I N -0.586 119.871 120.570 -0.188 0.000 2.179 83 I HA -0.276 3.910 4.170 0.027 0.000 0.242 83 I C 3.001 179.059 176.117 -0.098 0.000 1.088 83 I CA 1.105 62.271 61.300 -0.224 0.000 1.357 83 I CB -0.483 37.219 38.000 -0.495 0.000 1.051 83 I HN 0.386 nan 8.210 nan 0.000 0.409 84 A N 0.477 123.257 122.820 -0.067 0.000 1.877 84 A HA -0.286 4.050 4.320 0.027 0.000 0.216 84 A C 2.026 179.619 177.584 0.016 0.000 1.186 84 A CA 2.220 54.251 52.037 -0.010 0.000 0.620 84 A CB -0.713 18.286 19.000 -0.002 0.000 0.822 84 A HN 0.418 nan 8.150 nan 0.000 0.443 85 D N 0.088 120.504 120.400 0.025 0.000 2.123 85 D HA -0.070 4.586 4.640 0.027 0.000 0.196 85 D C 1.863 178.227 176.300 0.105 0.000 0.992 85 D CA 1.661 55.708 54.000 0.078 0.000 0.833 85 D CB -0.244 40.619 40.800 0.105 0.000 0.954 85 D HN 0.333 nan 8.370 nan 0.000 0.455 86 A N -0.745 122.123 122.820 0.080 0.000 2.209 86 A HA 0.342 4.678 4.320 0.027 0.000 0.212 86 A C 1.738 179.357 177.584 0.059 0.000 1.158 86 A CA 1.158 53.243 52.037 0.080 0.000 0.742 86 A CB -0.722 18.302 19.000 0.040 0.000 0.790 86 A HN 0.500 nan 8.150 nan 0.000 0.472 87 G N -1.233 107.595 108.800 0.047 0.000 2.273 87 G HA2 -0.173 3.803 3.960 0.027 0.000 0.280 87 G HA3 -0.173 3.803 3.960 0.027 0.000 0.280 87 G C -0.235 174.699 174.900 0.057 0.000 1.047 87 G CA 0.233 45.360 45.100 0.045 0.000 0.869 87 G HN 0.335 nan 8.290 nan 0.000 0.502 88 L N 1.754 123.012 121.223 0.058 0.000 2.260 88 L HA 0.572 4.928 4.340 0.027 0.000 0.289 88 L C 1.267 178.255 176.870 0.198 0.000 1.057 88 L CA -0.344 54.566 54.840 0.115 0.000 0.811 88 L CB 0.846 42.943 42.059 0.063 0.000 1.184 88 L HN 0.566 nan 8.230 nan 0.000 0.429 89 S N 4.937 120.759 115.700 0.202 0.000 2.603 89 S HA 0.407 4.893 4.470 0.027 0.000 0.268 89 S C -1.760 173.000 174.600 0.268 0.000 1.317 89 S CA -0.938 57.376 58.200 0.190 0.000 1.012 89 S CB 0.927 64.190 63.200 0.105 0.000 0.926 89 S HN 0.490 nan 8.310 nan 0.000 0.539 90 P HA -0.160 nan 4.420 nan 0.000 0.216 90 P C 1.247 178.419 177.300 -0.213 0.000 1.153 90 P CA 1.339 64.386 63.100 -0.088 0.000 0.858 90 P CB -0.119 31.554 31.700 -0.046 0.000 0.789 91 E N -0.489 119.671 120.200 -0.067 0.000 2.515 91 E HA -0.031 4.335 4.350 0.027 0.000 0.201 91 E C 1.412 178.001 176.600 -0.019 0.000 1.071 91 E CA 1.034 57.398 56.400 -0.060 0.000 0.880 91 E CB -0.692 28.996 29.700 -0.021 0.000 0.828 91 E HN 0.235 nan 8.360 nan 0.000 0.540 92 A N 0.477 123.324 122.820 0.045 0.000 2.197 92 A HA 0.103 4.439 4.320 0.027 0.000 0.210 92 A C 1.418 179.120 177.584 0.197 0.000 1.180 92 A CA 0.322 52.436 52.037 0.129 0.000 0.846 92 A CB -0.211 18.895 19.000 0.176 0.000 0.884 92 A HN 0.408 nan 8.150 nan 0.000 0.487 93 Y N -2.170 118.172 120.300 0.070 0.000 2.540 93 Y HA 0.466 5.032 4.550 0.026 0.000 0.257 93 Y C 0.338 176.272 175.900 0.056 0.000 1.090 93 Y CA -0.603 57.555 58.100 0.095 0.000 1.242 93 Y CB 0.001 38.584 38.460 0.206 0.000 1.325 93 Y HN 0.117 nan 8.280 nan 0.000 0.544 94 Q N 2.077 121.538 119.800 -0.566 0.000 2.235 94 Q HA 0.249 4.605 4.340 0.027 0.000 0.250 94 Q C -0.344 175.440 176.000 -0.359 0.000 0.909 94 Q CA -0.669 54.844 55.803 -0.483 0.000 0.910 94 Q CB 0.740 29.154 28.738 -0.540 0.000 1.223 94 Q HN 0.342 nan 8.270 nan 0.000 0.432 95 N N 1.810 120.179 118.700 -0.551 0.000 2.727 95 N HA -0.203 4.554 4.740 0.027 0.000 0.249 95 N C -1.203 174.066 175.510 -0.402 0.000 1.048 95 N CA 0.772 53.260 53.050 -0.937 0.000 0.714 95 N CB -1.105 37.101 38.487 -0.469 0.000 0.959 95 N HN 0.551 nan 8.380 nan 0.000 0.544 96 N N 0.036 118.603 118.700 -0.222 0.000 2.483 96 N HA 0.357 5.113 4.740 0.027 0.000 0.267 96 N C -1.918 173.644 175.510 0.088 0.000 0.998 96 N CA -2.021 51.022 53.050 -0.012 0.000 0.918 96 N CB 1.494 39.983 38.487 0.003 0.000 1.215 96 N HN -0.177 nan 8.380 nan 0.000 0.500 97 P HA -0.034 nan 4.420 nan 0.000 0.223 97 P C 0.507 177.844 177.300 0.061 0.000 1.144 97 P CA 0.947 64.119 63.100 0.120 0.000 0.783 97 P CB 0.348 32.103 31.700 0.091 0.000 0.771 98 R N -1.013 119.507 120.500 0.033 0.000 2.359 98 R HA 0.213 4.569 4.340 0.027 0.000 0.231 98 R C -0.115 176.156 176.300 -0.047 0.000 0.913 98 R CA 0.097 56.188 56.100 -0.016 0.000 1.075 98 R CB 0.212 30.490 30.300 -0.037 0.000 1.087 98 R HN 0.135 nan 8.270 nan 0.000 0.515 99 V N 0.429 120.347 119.914 0.006 0.000 2.409 99 V HA 0.628 4.764 4.120 0.027 0.000 0.291 99 V C 0.436 176.569 176.094 0.065 0.000 1.020 99 V CA -0.776 61.533 62.300 0.014 0.000 0.848 99 V CB 1.716 33.608 31.823 0.115 0.000 0.990 99 V HN 0.293 nan 8.190 nan 0.000 0.430 100 G N 3.485 112.296 108.800 0.017 0.000 3.042 100 G HA2 0.788 4.764 3.960 0.027 0.000 0.278 100 G HA3 0.788 4.764 3.960 0.027 0.000 0.278 100 G C -1.706 173.241 174.900 0.079 0.000 1.371 100 G CA -0.667 44.452 45.100 0.031 0.000 1.009 100 G HN 0.574 nan 8.290 nan 0.000 0.523 101 L N 0.468 121.691 121.223 0.000 0.000 2.476 101 L HA 0.614 4.970 4.340 0.027 0.000 0.269 101 L C -1.455 175.330 176.870 -0.141 0.000 0.965 101 L CA -0.661 54.186 54.840 0.012 0.000 0.845 101 L CB 1.620 43.714 42.059 0.058 0.000 1.259 101 L HN 0.462 nan 8.230 nan 0.000 0.403 102 I N 4.945 125.443 120.570 -0.119 0.000 2.493 102 I HA 0.593 4.779 4.170 0.027 0.000 0.279 102 I C -0.412 175.684 176.117 -0.034 0.000 1.045 102 I CA -0.225 60.982 61.300 -0.156 0.000 1.106 102 I CB 1.768 39.658 38.000 -0.184 0.000 1.216 102 I HN 0.665 nan 8.210 nan 0.000 0.459 103 A N 4.208 127.033 122.820 0.008 0.000 2.547 103 A HA 0.960 5.296 4.320 0.027 0.000 0.297 103 A C -0.623 176.998 177.584 0.063 0.000 1.056 103 A CA -0.386 51.671 52.037 0.034 0.000 0.688 103 A CB 1.860 20.875 19.000 0.026 0.000 1.282 103 A HN 0.729 nan 8.150 nan 0.000 0.400 104 G N -0.239 108.601 108.800 0.066 0.000 2.870 104 G HA2 0.848 4.824 3.960 0.027 0.000 0.299 104 G HA3 0.848 4.824 3.960 0.027 0.000 0.299 104 G C -0.551 174.388 174.900 0.065 0.000 1.324 104 G CA 0.199 45.344 45.100 0.075 0.000 0.808 104 G HN 1.946 nan 8.290 nan 0.000 0.535 105 S N -2.079 113.661 115.700 0.065 0.000 2.588 105 S HA 0.644 5.130 4.470 0.027 0.000 0.275 105 S C 0.958 175.593 174.600 0.058 0.000 1.130 105 S CA 0.307 58.542 58.200 0.058 0.000 0.855 105 S CB 1.492 64.726 63.200 0.057 0.000 1.116 105 S HN 1.535 nan 8.310 nan 0.000 0.472 106 G N 0.046 108.875 108.800 0.048 0.000 2.430 106 G HA2 0.310 4.286 3.960 0.027 0.000 0.216 106 G HA3 0.310 4.286 3.960 0.027 0.000 0.216 106 G C 0.878 175.814 174.900 0.060 0.000 1.146 106 G CA 0.456 45.587 45.100 0.051 0.000 0.793 106 G HN 1.247 nan 8.290 nan 0.000 0.537 107 G N -1.311 107.526 108.800 0.062 0.000 3.274 107 G HA2 0.460 4.437 3.960 0.027 0.000 0.250 107 G HA3 0.460 4.437 3.960 0.027 0.000 0.250 107 G C 1.066 175.999 174.900 0.056 0.000 1.024 107 G CA 0.824 45.962 45.100 0.064 0.000 0.840 107 G HN 1.074 nan 8.290 nan 0.000 0.522 108 G N 0.505 109.339 108.800 0.056 0.000 2.601 108 G HA2 -0.235 3.741 3.960 0.027 0.000 0.306 108 G HA3 -0.235 3.741 3.960 0.027 0.000 0.306 108 G C 0.477 175.417 174.900 0.067 0.000 1.172 108 G CA 0.797 45.932 45.100 0.059 0.000 0.966 108 G HN 1.379 nan 8.290 nan 0.000 0.542 109 S N 1.659 117.407 115.700 0.081 0.000 2.293 109 S HA 0.621 5.107 4.470 0.027 0.000 0.154 109 S C -1.324 173.328 174.600 0.087 0.000 1.602 109 S CA 0.166 58.435 58.200 0.114 0.000 1.260 109 S CB 1.459 64.788 63.200 0.215 0.000 1.270 109 S HN 0.296 nan 8.310 nan 0.000 0.416 110 P HA -0.132 nan 4.420 nan 0.000 0.217 110 P C 1.473 178.718 177.300 -0.092 0.000 1.148 110 P CA 0.770 63.847 63.100 -0.038 0.000 0.828 110 P CB 0.114 31.768 31.700 -0.078 0.000 0.783 111 R N -0.976 119.442 120.500 -0.137 0.000 2.096 111 R HA -0.100 4.256 4.340 0.027 0.000 0.235 111 R C 1.729 177.863 176.300 -0.277 0.000 1.127 111 R CA 1.569 57.503 56.100 -0.276 0.000 0.968 111 R CB -0.854 29.229 30.300 -0.362 0.000 0.861 111 R HN 0.126 nan 8.270 nan 0.000 0.440 112 F N -0.066 119.900 119.950 0.027 0.000 2.743 112 F HA 0.151 4.679 4.527 0.002 0.000 0.297 112 F C 2.332 178.225 175.800 0.156 0.000 1.131 112 F CA 0.313 58.380 58.000 0.112 0.000 1.426 112 F CB 0.223 39.251 39.000 0.047 0.000 1.116 112 F HN 0.105 nan 8.300 nan 0.000 0.583 113 Q N -0.199 119.724 119.800 0.205 0.000 2.096 113 Q HA -0.093 4.263 4.340 0.027 0.000 0.197 113 Q C 2.283 178.339 176.000 0.094 0.000 0.964 113 Q CA 1.128 57.013 55.803 0.137 0.000 0.838 113 Q CB -0.032 28.753 28.738 0.077 0.000 0.906 113 Q HN 0.208 nan 8.270 nan 0.000 0.444 114 V N 0.522 120.466 119.914 0.049 0.000 2.358 114 V HA -0.229 3.907 4.120 0.027 0.000 0.246 114 V C 1.873 178.000 176.094 0.056 0.000 1.047 114 V CA 1.766 64.079 62.300 0.021 0.000 1.035 114 V CB -0.592 31.201 31.823 -0.050 0.000 0.658 114 V HN 0.423 nan 8.190 nan 0.000 0.452 115 F N 2.093 122.018 119.950 -0.043 0.000 2.134 115 F HA -0.053 4.482 4.527 0.014 0.000 0.299 115 F C 2.153 177.980 175.800 0.046 0.000 1.097 115 F CA 1.772 59.762 58.000 -0.018 0.000 1.264 115 F CB -0.825 38.127 39.000 -0.079 0.000 1.001 115 F HN 0.130 nan 8.300 nan 0.000 0.479 116 G N -0.170 108.646 108.800 0.027 0.000 2.418 116 G HA2 -0.206 3.770 3.960 0.027 0.000 0.217 116 G HA3 -0.206 3.770 3.960 0.027 0.000 0.217 116 G C 1.798 176.614 174.900 -0.140 0.000 1.158 116 G CA 0.866 45.919 45.100 -0.078 0.000 0.771 116 G HN 0.644 nan 8.290 nan 0.000 0.545 117 A N 1.370 124.148 122.820 -0.070 0.000 1.841 117 A HA -0.049 4.287 4.320 0.027 0.000 0.214 117 A C 2.101 179.630 177.584 -0.092 0.000 1.195 117 A CA 2.057 54.060 52.037 -0.056 0.000 0.611 117 A CB -0.594 18.396 19.000 -0.015 0.000 0.835 117 A HN 0.262 nan 8.150 nan 0.000 0.443 118 D N 0.229 120.567 120.400 -0.103 0.000 2.158 118 D HA -0.119 4.537 4.640 0.027 0.000 0.197 118 D C 2.108 178.311 176.300 -0.162 0.000 0.995 118 D CA 1.598 55.538 54.000 -0.099 0.000 0.846 118 D CB -0.414 40.348 40.800 -0.062 0.000 0.941 118 D HN 0.455 nan 8.370 nan 0.000 0.456 119 A N 0.507 123.142 122.820 -0.308 0.000 1.897 119 A HA -0.102 4.235 4.320 0.027 0.000 0.215 119 A C 2.156 179.634 177.584 -0.176 0.000 1.181 119 A CA 1.403 53.247 52.037 -0.322 0.000 0.620 119 A CB -0.481 18.157 19.000 -0.604 0.000 0.821 119 A HN 0.159 nan 8.150 nan 0.000 0.443 120 M N -0.010 119.502 119.600 -0.148 0.000 2.213 120 M HA -0.066 4.430 4.480 0.027 0.000 0.263 120 M C 1.351 177.614 176.300 -0.060 0.000 1.062 120 M CA 1.400 56.649 55.300 -0.084 0.000 1.105 120 M CB -0.286 32.277 32.600 -0.062 0.000 1.385 120 M HN 0.317 nan 8.290 nan 0.000 0.417 121 R N 0.107 120.570 120.500 -0.062 0.000 2.363 121 R HA 0.343 4.699 4.340 0.027 0.000 0.236 121 R C 0.662 176.941 176.300 -0.036 0.000 0.966 121 R CA 0.171 56.247 56.100 -0.040 0.000 1.100 121 R CB -0.411 29.870 30.300 -0.031 0.000 1.125 121 R HN 0.406 nan 8.270 nan 0.000 0.514 122 G N 0.338 109.111 108.800 -0.045 0.000 2.932 122 G HA2 0.265 4.241 3.960 0.027 0.000 0.283 122 G HA3 0.265 4.241 3.960 0.027 0.000 0.283 122 G C -1.665 173.220 174.900 -0.025 0.000 1.336 122 G CA -1.262 43.818 45.100 -0.034 0.000 1.056 122 G HN -0.136 nan 8.290 nan 0.000 0.522 123 P HA -0.121 nan 4.420 nan 0.000 0.217 123 P C 1.278 178.570 177.300 -0.012 0.000 1.148 123 P CA 0.885 63.978 63.100 -0.012 0.000 0.828 123 P CB 0.276 31.972 31.700 -0.006 0.000 0.783 124 R N -1.000 119.490 120.500 -0.016 0.000 2.276 124 R HA 0.164 4.520 4.340 0.027 0.000 0.196 124 R C 1.789 178.077 176.300 -0.020 0.000 0.961 124 R CA 0.772 56.864 56.100 -0.014 0.000 1.024 124 R CB -0.660 29.635 30.300 -0.008 0.000 0.940 124 R HN 0.231 nan 8.270 nan 0.000 0.480 125 G N 2.027 110.809 108.800 -0.030 0.000 2.651 125 G HA2 -0.381 3.596 3.960 0.027 0.000 0.315 125 G HA3 -0.381 3.596 3.960 0.027 0.000 0.315 125 G C 0.916 175.794 174.900 -0.037 0.000 1.258 125 G CA 0.464 45.544 45.100 -0.033 0.000 1.002 125 G HN 0.245 nan 8.290 nan 0.000 0.551 126 L N 0.520 121.728 121.223 -0.026 0.000 2.079 126 L HA -0.103 4.253 4.340 0.027 0.000 0.210 126 L C 3.000 179.860 176.870 -0.016 0.000 1.081 126 L CA 2.388 57.215 54.840 -0.022 0.000 0.752 126 L CB -0.542 41.507 42.059 -0.017 0.000 0.896 126 L HN 0.572 nan 8.230 nan 0.000 0.433 127 K N 0.309 120.702 120.400 -0.012 0.000 2.209 127 K HA -0.116 4.221 4.320 0.027 0.000 0.204 127 K C 1.928 178.536 176.600 0.014 0.000 1.048 127 K CA 1.351 57.637 56.287 -0.002 0.000 0.940 127 K CB -0.311 32.189 32.500 -0.000 0.000 0.729 127 K HN 0.271 nan 8.250 nan 0.000 0.451 128 A N 0.385 123.206 122.820 0.001 0.000 2.208 128 A HA 0.064 4.400 4.320 0.027 0.000 0.209 128 A C 2.041 179.628 177.584 0.004 0.000 1.161 128 A CA 0.391 52.434 52.037 0.011 0.000 0.782 128 A CB -0.067 18.913 19.000 -0.034 0.000 0.816 128 A HN 0.068 nan 8.150 nan 0.000 0.477 129 V N -0.679 119.233 119.914 -0.004 0.000 2.374 129 V HA 0.344 4.481 4.120 0.027 0.000 0.241 129 V C 1.506 177.702 176.094 0.171 0.000 1.034 129 V CA 1.387 63.704 62.300 0.028 0.000 1.037 129 V CB -1.115 30.703 31.823 -0.008 0.000 0.682 129 V HN 1.079 nan 8.190 nan 0.000 0.463 130 G N 0.749 109.590 108.800 0.067 0.000 2.746 130 G HA2 -0.106 3.870 3.960 0.027 0.000 0.685 130 G HA3 -0.106 3.870 3.960 0.027 0.000 0.685 130 G C -2.078 172.765 174.900 -0.095 0.000 1.350 130 G CA -0.099 45.002 45.100 0.003 0.000 0.837 130 G HN 0.286 nan 8.290 nan 0.000 0.564 131 P HA 0.274 nan 4.420 nan 0.000 0.261 131 P C 0.157 177.203 177.300 -0.424 0.000 1.352 131 P CA 0.571 63.437 63.100 -0.391 0.000 0.891 131 P CB -0.008 31.403 31.700 -0.481 0.000 1.383 132 Y N -1.547 118.755 120.300 0.002 0.000 2.531 132 Y HA 0.132 4.695 4.550 0.022 0.000 0.249 132 Y C 2.064 177.937 175.900 -0.046 0.000 1.168 132 Y CA -0.304 57.773 58.100 -0.038 0.000 1.226 132 Y CB -0.364 37.974 38.460 -0.203 0.000 1.177 132 Y HN -0.271 nan 8.280 nan 0.000 0.527 133 V N -1.468 118.521 119.914 0.127 0.000 2.667 133 V HA -0.187 3.950 4.120 0.027 0.000 0.252 133 V C 2.014 178.168 176.094 0.100 0.000 1.065 133 V CA 1.331 63.711 62.300 0.134 0.000 1.083 133 V CB -0.721 31.243 31.823 0.236 0.000 0.692 133 V HN 0.224 nan 8.190 nan 0.000 0.468 134 V N 1.300 121.270 119.914 0.094 0.000 2.244 134 V HA -0.257 3.879 4.120 0.027 0.000 0.244 134 V C 2.897 179.032 176.094 0.068 0.000 1.042 134 V CA 2.618 64.965 62.300 0.077 0.000 1.006 134 V CB -1.439 30.423 31.823 0.066 0.000 0.641 134 V HN 0.776 nan 8.190 nan 0.000 0.446 135 T N -1.447 113.162 114.554 0.091 0.000 2.897 135 T HA -0.219 4.147 4.350 0.027 0.000 0.271 135 T C 1.687 176.401 174.700 0.023 0.000 1.084 135 T CA 1.578 63.723 62.100 0.074 0.000 1.123 135 T CB -0.304 68.655 68.868 0.151 0.000 0.865 135 T HN 0.521 nan 8.240 nan 0.000 0.496 136 K N 0.896 121.278 120.400 -0.030 0.000 2.128 136 K HA 0.383 4.720 4.320 0.027 0.000 0.202 136 K C 2.701 179.296 176.600 -0.008 0.000 1.050 136 K CA 0.866 57.067 56.287 -0.143 0.000 0.966 136 K CB -0.124 32.064 32.500 -0.520 0.000 0.759 136 K HN 0.407 nan 8.250 nan 0.000 0.454 137 A N 2.083 124.939 122.820 0.059 0.000 2.030 137 A HA 0.074 4.410 4.320 0.027 0.000 0.215 137 A C 1.292 178.921 177.584 0.075 0.000 1.164 137 A CA -0.073 52.030 52.037 0.109 0.000 0.697 137 A CB -0.426 18.661 19.000 0.145 0.000 0.827 137 A HN 0.346 nan 8.150 nan 0.000 0.457 138 M N -1.329 118.307 119.600 0.059 0.000 2.249 138 M HA 0.455 4.952 4.480 0.027 0.000 0.340 138 M C 0.922 177.252 176.300 0.049 0.000 1.166 138 M CA 0.445 55.775 55.300 0.050 0.000 1.115 138 M CB 0.524 33.150 32.600 0.043 0.000 1.606 138 M HN 0.081 nan 8.290 nan 0.000 0.448 139 A N 2.467 125.316 122.820 0.048 0.000 2.032 139 A HA -0.126 4.211 4.320 0.027 0.000 0.221 139 A C 1.998 179.616 177.584 0.056 0.000 1.165 139 A CA 2.030 54.097 52.037 0.050 0.000 0.645 139 A CB -0.943 18.084 19.000 0.046 0.000 0.807 139 A HN 1.028 nan 8.150 nan 0.000 0.453 140 S N -0.988 114.745 115.700 0.055 0.000 2.622 140 S HA 0.349 4.835 4.470 0.027 0.000 0.236 140 S C 1.531 176.164 174.600 0.055 0.000 0.956 140 S CA 0.523 58.762 58.200 0.064 0.000 0.971 140 S CB -0.246 62.994 63.200 0.068 0.000 0.782 140 S HN 0.552 nan 8.310 nan 0.000 0.468 141 G N 2.178 111.006 108.800 0.047 0.000 2.459 141 G HA2 -0.188 3.789 3.960 0.027 0.000 0.217 141 G HA3 -0.188 3.789 3.960 0.027 0.000 0.217 141 G C 1.306 176.232 174.900 0.042 0.000 1.183 141 G CA 1.202 46.324 45.100 0.036 0.000 0.776 141 G HN 0.477 nan 8.290 nan 0.000 0.552 142 V N 1.827 121.773 119.914 0.053 0.000 2.324 142 V HA -0.237 3.900 4.120 0.027 0.000 0.250 142 V C 3.284 179.423 176.094 0.076 0.000 1.060 142 V CA 2.570 64.909 62.300 0.066 0.000 1.042 142 V CB -0.635 31.229 31.823 0.068 0.000 0.650 142 V HN 0.651 nan 8.190 nan 0.000 0.450 143 S N 0.710 116.451 115.700 0.070 0.000 2.377 143 S HA -0.023 4.463 4.470 0.027 0.000 0.223 143 S C 2.123 176.761 174.600 0.064 0.000 1.030 143 S CA 1.053 59.293 58.200 0.067 0.000 0.970 143 S CB -0.422 62.819 63.200 0.068 0.000 0.830 143 S HN 0.545 nan 8.310 nan 0.000 0.473 144 A N 0.768 123.618 122.820 0.049 0.000 1.933 144 A HA -0.055 4.282 4.320 0.027 0.000 0.218 144 A C 2.379 179.965 177.584 0.004 0.000 1.175 144 A CA 1.528 53.578 52.037 0.020 0.000 0.628 144 A CB -1.474 17.527 19.000 0.003 0.000 0.814 144 A HN 0.703 nan 8.150 nan 0.000 0.444 145 C N -0.726 118.590 119.300 0.027 0.000 2.481 145 C HA 0.183 4.659 4.460 0.027 0.000 0.275 145 C C 2.293 177.351 174.990 0.113 0.000 1.419 145 C CA 0.528 59.566 59.018 0.032 0.000 1.773 145 C CB -1.183 26.578 27.740 0.035 0.000 1.862 145 C HN 0.584 nan 8.230 nan 0.000 0.530 146 L N -0.239 121.086 121.223 0.170 0.000 2.425 146 L HA 0.153 4.510 4.340 0.027 0.000 0.215 146 L C 2.783 179.821 176.870 0.280 0.000 1.065 146 L CA 0.960 55.988 54.840 0.314 0.000 0.842 146 L CB -1.050 41.194 42.059 0.309 0.000 1.033 146 L HN 0.188 nan 8.230 nan 0.000 0.474 147 A N 0.687 123.602 122.820 0.159 0.000 1.902 147 A HA -0.165 4.171 4.320 0.027 0.000 0.217 147 A C 2.347 180.002 177.584 0.119 0.000 1.181 147 A CA 2.397 54.516 52.037 0.137 0.000 0.623 147 A CB -0.774 18.279 19.000 0.088 0.000 0.818 147 A HN 0.343 nan 8.150 nan 0.000 0.443 148 T N 0.455 115.044 114.554 0.058 0.000 2.701 148 T HA -0.061 4.305 4.350 0.027 0.000 0.263 148 T C -0.039 174.668 174.700 0.011 0.000 1.040 148 T CA 1.549 63.657 62.100 0.015 0.000 1.147 148 T CB -1.130 67.697 68.868 -0.068 0.000 0.865 148 T HN 0.504 nan 8.240 nan 0.000 0.426 149 P HA -0.029 nan 4.420 nan 0.000 0.216 149 P C 0.914 178.146 177.300 -0.114 0.000 1.153 149 P CA 1.159 64.205 63.100 -0.090 0.000 0.848 149 P CB -0.269 31.361 31.700 -0.118 0.000 0.787 150 F N -0.047 119.947 119.950 0.073 0.000 2.802 150 F HA 0.148 4.689 4.527 0.024 0.000 0.300 150 F C 1.053 176.867 175.800 0.022 0.000 1.168 150 F CA 0.307 58.337 58.000 0.050 0.000 1.433 150 F CB -0.953 38.024 39.000 -0.038 0.000 1.115 150 F HN -0.131 nan 8.300 nan 0.000 0.582 151 K N 0.391 120.871 120.400 0.134 0.000 3.096 151 K HA -0.185 4.151 4.320 0.027 0.000 0.266 151 K C -0.543 176.081 176.600 0.041 0.000 1.043 151 K CA -0.049 56.264 56.287 0.044 0.000 0.758 151 K CB -1.474 30.981 32.500 -0.075 0.000 1.260 151 K HN 0.053 nan 8.250 nan 0.000 0.481 152 I N 1.015 121.679 120.570 0.156 0.000 2.556 152 I HA -0.031 4.155 4.170 0.027 0.000 0.284 152 I C 1.711 177.994 176.117 0.276 0.000 1.114 152 I CA 0.650 62.062 61.300 0.186 0.000 1.418 152 I CB 0.618 38.728 38.000 0.183 0.000 1.394 152 I HN 0.307 nan 8.210 nan 0.000 0.552 153 H N 3.305 122.411 119.070 0.060 0.000 2.874 153 H HA 0.163 4.735 4.556 0.026 0.000 0.264 153 H C 1.401 176.747 175.328 0.029 0.000 1.007 153 H CA 0.077 56.146 56.048 0.036 0.000 1.207 153 H CB 1.350 31.127 29.762 0.026 0.000 1.487 153 H HN 0.773 nan 8.280 nan 0.000 0.505 154 G N 1.132 110.020 108.800 0.147 0.000 2.873 154 G HA2 0.181 4.157 3.960 0.027 0.000 0.170 154 G HA3 0.181 4.157 3.960 0.027 0.000 0.170 154 G C 0.195 175.116 174.900 0.035 0.000 1.608 154 G CA 0.137 45.279 45.100 0.070 0.000 1.084 154 G HN 0.118 nan 8.290 nan 0.000 0.563 155 V N -0.733 119.172 119.914 -0.015 0.000 2.843 155 V HA 0.478 4.614 4.120 0.027 0.000 0.305 155 V C -0.236 175.776 176.094 -0.136 0.000 1.065 155 V CA -0.454 61.801 62.300 -0.075 0.000 1.116 155 V CB 1.198 32.903 31.823 -0.197 0.000 0.968 155 V HN 0.719 nan 8.190 nan 0.000 0.487 156 N N 3.156 121.782 118.700 -0.125 0.000 2.599 156 N HA 0.535 5.291 4.740 0.027 0.000 0.283 156 N C -1.251 174.282 175.510 0.037 0.000 1.160 156 N CA -0.558 52.447 53.050 -0.075 0.000 0.869 156 N CB 1.291 39.795 38.487 0.029 0.000 1.448 156 N HN 1.031 nan 8.380 nan 0.000 0.535 157 Y N -0.803 119.522 120.300 0.042 0.000 2.810 157 Y HA 0.646 5.210 4.550 0.023 0.000 0.355 157 Y C -1.493 174.429 175.900 0.037 0.000 1.211 157 Y CA -1.180 56.940 58.100 0.034 0.000 1.112 157 Y CB 0.116 38.592 38.460 0.027 0.000 1.383 157 Y HN 0.145 nan 8.280 nan 0.000 0.458 158 S N 1.361 117.260 115.700 0.332 0.000 2.568 158 S HA 0.824 5.310 4.470 0.027 0.000 0.302 158 S C -0.966 173.771 174.600 0.229 0.000 1.082 158 S CA -0.770 57.562 58.200 0.221 0.000 1.009 158 S CB 1.568 64.847 63.200 0.131 0.000 1.069 158 S HN 0.575 nan 8.310 nan 0.000 0.500 159 I N 2.049 122.728 120.570 0.182 0.000 2.509 159 I HA 0.428 4.614 4.170 0.027 0.000 0.293 159 I C -0.553 175.635 176.117 0.119 0.000 1.020 159 I CA -0.408 60.979 61.300 0.145 0.000 1.088 159 I CB 2.111 40.214 38.000 0.172 0.000 1.267 159 I HN 0.588 nan 8.210 nan 0.000 0.430 160 S N 3.008 118.765 115.700 0.095 0.000 2.526 160 S HA 0.652 5.139 4.470 0.027 0.000 0.293 160 S C -0.281 174.386 174.600 0.111 0.000 1.092 160 S CA -0.696 57.563 58.200 0.098 0.000 0.980 160 S CB 1.708 64.953 63.200 0.076 0.000 1.048 160 S HN 0.663 nan 8.310 nan 0.000 0.483 161 S N -0.072 115.718 115.700 0.150 0.000 2.665 161 S HA 0.636 5.122 4.470 0.027 0.000 0.226 161 S C 0.499 175.209 174.600 0.184 0.000 0.773 161 S CA -0.282 58.030 58.200 0.188 0.000 1.041 161 S CB -0.480 62.919 63.200 0.332 0.000 1.570 161 S HN 1.873 nan 8.310 nan 0.000 0.470 162 A N 0.881 123.780 122.820 0.131 0.000 5.483 162 A HA -0.358 3.979 4.320 0.027 0.000 0.309 162 A C 1.649 179.294 177.584 0.102 0.000 1.898 162 A CA 1.295 53.389 52.037 0.095 0.000 0.716 162 A CB -2.247 16.828 19.000 0.126 0.000 1.309 162 A HN 1.564 nan 8.150 nan 0.000 0.380 163 C N 0.118 119.508 119.300 0.151 0.000 2.434 163 C HA 0.319 4.795 4.460 0.027 0.000 0.298 163 C C 2.363 177.439 174.990 0.145 0.000 1.495 163 C CA 1.227 60.394 59.018 0.248 0.000 1.756 163 C CB -2.149 25.885 27.740 0.490 0.000 1.647 163 C HN 1.643 nan 8.230 nan 0.000 0.579 164 A N 0.282 123.167 122.820 0.108 0.000 2.508 164 A HA 0.171 4.507 4.320 0.027 0.000 0.250 164 A C 1.988 179.598 177.584 0.044 0.000 1.208 164 A CA 0.891 52.932 52.037 0.006 0.000 0.960 164 A CB -0.599 18.378 19.000 -0.038 0.000 1.099 164 A HN 0.477 nan 8.150 nan 0.000 0.542 165 T N 0.662 115.292 114.554 0.126 0.000 2.653 165 T HA -0.244 4.123 4.350 0.027 0.000 0.268 165 T C 2.036 176.793 174.700 0.095 0.000 1.035 165 T CA 3.030 65.220 62.100 0.149 0.000 1.154 165 T CB -0.658 68.278 68.868 0.113 0.000 0.862 165 T HN 0.725 nan 8.240 nan 0.000 0.441 166 S N 1.049 116.766 115.700 0.028 0.000 2.489 166 S HA 0.372 4.858 4.470 0.027 0.000 0.228 166 S C 2.398 176.967 174.600 -0.050 0.000 0.995 166 S CA 0.663 58.858 58.200 -0.008 0.000 0.934 166 S CB -0.598 62.582 63.200 -0.034 0.000 0.771 166 S HN 0.786 nan 8.310 nan 0.000 0.522 167 A N 1.795 124.565 122.820 -0.084 0.000 1.897 167 A HA 0.025 4.361 4.320 0.027 0.000 0.215 167 A C 1.918 179.427 177.584 -0.125 0.000 1.181 167 A CA 1.267 53.217 52.037 -0.144 0.000 0.620 167 A CB -1.023 17.854 19.000 -0.205 0.000 0.821 167 A HN 0.667 nan 8.150 nan 0.000 0.443 168 H N -1.907 117.181 119.070 0.031 0.000 2.457 168 H HA -0.104 4.467 4.556 0.024 0.000 0.294 168 H C 2.108 177.431 175.328 -0.008 0.000 1.064 168 H CA 1.125 57.217 56.048 0.075 0.000 1.330 168 H CB -0.089 29.749 29.762 0.127 0.000 1.395 168 H HN 0.533 nan 8.280 nan 0.000 0.541 169 C N 0.026 119.380 119.300 0.091 0.000 2.446 169 C HA -0.092 4.384 4.460 0.027 0.000 0.277 169 C C 2.648 177.600 174.990 -0.064 0.000 1.275 169 C CA 0.675 59.714 59.018 0.036 0.000 1.727 169 C CB -0.693 27.063 27.740 0.026 0.000 2.010 169 C HN 0.533 nan 8.230 nan 0.000 0.486 170 I N 0.815 121.309 120.570 -0.127 0.000 2.202 170 I HA -0.080 4.107 4.170 0.027 0.000 0.242 170 I C 2.730 178.649 176.117 -0.331 0.000 1.091 170 I CA 1.753 62.936 61.300 -0.195 0.000 1.368 170 I CB -0.944 36.943 38.000 -0.189 0.000 1.058 170 I HN 0.426 nan 8.210 nan 0.000 0.410 171 G N 0.495 108.936 108.800 -0.600 0.000 2.442 171 G HA2 -0.320 3.656 3.960 0.027 0.000 0.219 171 G HA3 -0.320 3.656 3.960 0.027 0.000 0.219 171 G C 1.403 175.933 174.900 -0.616 0.000 1.141 171 G CA 1.229 45.514 45.100 -1.358 0.000 0.763 171 G HN 0.336 nan 8.290 nan 0.000 0.554 172 N N 0.469 119.033 118.700 -0.226 0.000 2.244 172 N HA 0.040 4.797 4.740 0.027 0.000 0.183 172 N C 2.419 177.910 175.510 -0.031 0.000 1.016 172 N CA 1.221 54.275 53.050 0.007 0.000 0.866 172 N CB -0.192 38.365 38.487 0.116 0.000 0.980 172 N HN 0.280 nan 8.380 nan 0.000 0.430 173 A N -0.178 122.582 122.820 -0.100 0.000 1.902 173 A HA -0.086 4.250 4.320 0.027 0.000 0.217 173 A C 2.294 179.817 177.584 -0.102 0.000 1.181 173 A CA 1.277 53.249 52.037 -0.108 0.000 0.623 173 A CB -0.830 18.088 19.000 -0.136 0.000 0.818 173 A HN 0.148 nan 8.150 nan 0.000 0.443 174 V N 0.293 120.131 119.914 -0.126 0.000 2.332 174 V HA -0.289 3.847 4.120 0.027 0.000 0.248 174 V C 2.385 178.465 176.094 -0.023 0.000 1.055 174 V CA 2.339 64.588 62.300 -0.085 0.000 1.038 174 V CB -0.883 30.877 31.823 -0.105 0.000 0.651 174 V HN 0.653 nan 8.190 nan 0.000 0.450 175 E N -0.567 119.639 120.200 0.011 0.000 2.153 175 E HA -0.229 4.137 4.350 0.027 0.000 0.194 175 E C 2.354 178.974 176.600 0.033 0.000 0.988 175 E CA 0.982 57.418 56.400 0.060 0.000 0.811 175 E CB -0.145 29.623 29.700 0.113 0.000 0.746 175 E HN 0.556 nan 8.360 nan 0.000 0.466 176 Q N 0.175 119.982 119.800 0.011 0.000 2.167 176 Q HA -0.126 4.230 4.340 0.027 0.000 0.202 176 Q C 2.203 178.192 176.000 -0.019 0.000 0.970 176 Q CA 0.898 56.701 55.803 0.001 0.000 0.855 176 Q CB -0.101 28.624 28.738 -0.021 0.000 0.911 176 Q HN 0.285 nan 8.270 nan 0.000 0.438 177 I N 1.060 121.609 120.570 -0.035 0.000 2.233 177 I HA -0.242 3.944 4.170 0.027 0.000 0.243 177 I C 2.343 178.450 176.117 -0.017 0.000 1.093 177 I CA 1.299 62.574 61.300 -0.043 0.000 1.380 177 I CB -0.395 37.570 38.000 -0.058 0.000 1.067 177 I HN 0.185 nan 8.210 nan 0.000 0.413 178 Q N -0.215 119.585 119.800 -0.000 0.000 2.124 178 Q HA -0.131 4.225 4.340 0.027 0.000 0.202 178 Q C 2.057 178.066 176.000 0.015 0.000 0.977 178 Q CA 1.202 57.013 55.803 0.014 0.000 0.850 178 Q CB -0.242 28.515 28.738 0.032 0.000 0.901 178 Q HN 0.465 nan 8.270 nan 0.000 0.429 179 L N -0.302 120.931 121.223 0.017 0.000 2.610 179 L HA 0.075 4.431 4.340 0.027 0.000 0.232 179 L C 1.111 177.988 176.870 0.010 0.000 1.149 179 L CA 0.329 55.180 54.840 0.018 0.000 0.872 179 L CB -0.355 41.720 42.059 0.026 0.000 0.992 179 L HN 0.420 nan 8.230 nan 0.000 0.447 180 G N 0.444 109.245 108.800 0.002 0.000 2.187 180 G HA2 -0.356 3.620 3.960 0.027 0.000 0.261 180 G HA3 -0.356 3.620 3.960 0.027 0.000 0.261 180 G C 1.008 175.905 174.900 -0.006 0.000 1.000 180 G CA 0.816 45.913 45.100 -0.003 0.000 0.718 180 G HN 0.395 nan 8.290 nan 0.000 0.519 181 K N -0.945 119.452 120.400 -0.005 0.000 2.243 181 K HA 0.115 4.452 4.320 0.027 0.000 0.201 181 K C 1.161 177.749 176.600 -0.020 0.000 1.051 181 K CA 0.906 57.191 56.287 -0.003 0.000 0.970 181 K CB 0.064 32.571 32.500 0.011 0.000 0.755 181 K HN 0.471 nan 8.250 nan 0.000 0.465 182 Q N -0.534 119.239 119.800 -0.044 0.000 2.421 182 Q HA 0.144 4.500 4.340 0.027 0.000 0.280 182 Q C -0.609 175.313 176.000 -0.129 0.000 1.085 182 Q CA -0.411 55.344 55.803 -0.080 0.000 0.807 182 Q CB 1.968 30.653 28.738 -0.087 0.000 1.405 182 Q HN -0.048 nan 8.270 nan 0.000 0.419 183 D N 0.212 120.490 120.400 -0.204 0.000 2.323 183 D HA 0.261 4.918 4.640 0.027 0.000 0.218 183 D C 0.278 176.345 176.300 -0.387 0.000 0.973 183 D CA 0.870 54.659 54.000 -0.352 0.000 0.890 183 D CB 1.205 41.628 40.800 -0.628 0.000 1.011 183 D HN 0.365 nan 8.370 nan 0.000 0.499 184 I N 0.818 121.182 120.570 -0.344 0.000 2.619 184 I HA 0.268 4.455 4.170 0.027 0.000 0.292 184 I C -1.138 174.757 176.117 -0.370 0.000 1.100 184 I CA -0.756 60.315 61.300 -0.381 0.000 1.043 184 I CB 3.284 41.025 38.000 -0.433 0.000 1.239 184 I HN -0.405 nan 8.210 nan 0.000 0.420 185 V N 6.016 125.678 119.914 -0.419 0.000 2.524 185 V HA 0.371 4.507 4.120 0.027 0.000 0.297 185 V C -0.703 175.157 176.094 -0.389 0.000 1.035 185 V CA -0.574 61.531 62.300 -0.326 0.000 0.867 185 V CB 1.690 33.395 31.823 -0.196 0.000 1.004 185 V HN 0.387 nan 8.190 nan 0.000 0.426 186 F N 3.486 123.345 119.950 -0.152 0.000 2.445 186 F HA 0.672 5.214 4.527 0.026 0.000 0.359 186 F C 0.766 176.475 175.800 -0.152 0.000 1.101 186 F CA 0.028 57.923 58.000 -0.176 0.000 1.177 186 F CB 1.094 39.959 39.000 -0.225 0.000 1.110 186 F HN 0.569 nan 8.300 nan 0.000 0.522 187 A N 2.591 125.407 122.820 -0.006 0.000 2.386 187 A HA 0.943 5.280 4.320 0.027 0.000 0.311 187 A C -0.003 177.556 177.584 -0.042 0.000 1.068 187 A CA 0.084 52.096 52.037 -0.041 0.000 0.743 187 A CB 1.451 20.397 19.000 -0.090 0.000 1.258 187 A HN 1.025 nan 8.150 nan 0.000 0.429 188 G N -0.321 108.459 108.800 -0.032 0.000 2.512 188 G HA2 0.723 4.699 3.960 0.027 0.000 0.181 188 G HA3 0.723 4.699 3.960 0.027 0.000 0.181 188 G C -0.163 174.731 174.900 -0.009 0.000 1.173 188 G CA 0.417 45.495 45.100 -0.037 0.000 0.988 188 G HN 2.339 nan 8.290 nan 0.000 0.485 189 G N -2.137 106.663 108.800 -0.001 0.000 2.342 189 G HA2 0.802 4.779 3.960 0.027 0.000 0.297 189 G HA3 0.802 4.779 3.960 0.027 0.000 0.297 189 G C -0.508 174.418 174.900 0.043 0.000 1.313 189 G CA 0.673 45.788 45.100 0.026 0.000 0.830 189 G HN 2.048 nan 8.290 nan 0.000 0.506 190 G N -1.378 107.462 108.800 0.066 0.000 2.695 190 G HA2 0.714 4.690 3.960 0.027 0.000 0.290 190 G HA3 0.714 4.690 3.960 0.027 0.000 0.290 190 G C -1.869 173.092 174.900 0.102 0.000 1.410 190 G CA -0.308 44.858 45.100 0.110 0.000 0.844 190 G HN 0.749 nan 8.290 nan 0.000 0.478 191 E N -0.337 119.956 120.200 0.155 0.000 2.343 191 E HA 0.315 4.681 4.350 0.027 0.000 0.286 191 E C -0.401 176.296 176.600 0.161 0.000 0.915 191 E CA -0.634 55.830 56.400 0.106 0.000 0.784 191 E CB 1.374 31.099 29.700 0.041 0.000 1.251 191 E HN 0.717 nan 8.360 nan 0.000 0.407 192 E N 3.263 123.513 120.200 0.084 0.000 2.374 192 E HA 0.387 4.753 4.350 0.027 0.000 0.260 192 E C -0.734 175.887 176.600 0.035 0.000 1.101 192 E CA -0.811 55.625 56.400 0.060 0.000 0.907 192 E CB 1.112 30.812 29.700 -0.000 0.000 1.014 192 E HN 0.246 nan 8.360 nan 0.000 0.427 193 L N 3.060 124.277 121.223 -0.009 0.000 2.316 193 L HA 0.414 4.770 4.340 0.027 0.000 0.280 193 L C -1.242 175.633 176.870 0.009 0.000 1.006 193 L CA -0.478 54.301 54.840 -0.102 0.000 0.836 193 L CB 0.562 42.369 42.059 -0.420 0.000 1.221 193 L HN 0.905 nan 8.230 nan 0.000 0.418 194 C N 2.387 121.763 119.300 0.126 0.000 3.239 194 C HA 0.445 4.921 4.460 0.027 0.000 0.329 194 C C 1.157 176.242 174.990 0.159 0.000 1.252 194 C CA -1.048 58.059 59.018 0.147 0.000 1.323 194 C CB 0.736 28.423 27.740 -0.087 0.000 1.663 194 C HN 1.022 nan 8.230 nan 0.000 0.487 195 W N 1.179 122.598 121.300 0.199 0.000 2.374 195 W HA -0.018 4.688 4.660 0.077 0.000 0.288 195 W C 1.084 177.669 176.519 0.109 0.000 1.218 195 W CA 1.877 59.300 57.345 0.130 0.000 1.245 195 W CB -1.085 28.410 29.460 0.058 0.000 1.126 195 W HN 0.886 nan 8.180 nan 0.000 0.545 196 E N 0.844 120.353 120.200 -1.152 0.000 2.086 196 E HA -0.285 4.082 4.350 0.027 0.000 0.200 196 E C 2.342 178.746 176.600 -0.326 0.000 1.012 196 E CA 2.974 58.723 56.400 -1.085 0.000 0.812 196 E CB -0.662 28.461 29.700 -0.962 0.000 0.743 196 E HN 0.396 nan 8.360 nan 0.000 0.453 197 M N -0.689 118.827 119.600 -0.140 0.000 2.325 197 M HA 0.120 4.616 4.480 0.027 0.000 0.265 197 M C 2.090 178.535 176.300 0.242 0.000 1.094 197 M CA 1.191 56.526 55.300 0.058 0.000 1.161 197 M CB 0.148 32.809 32.600 0.101 0.000 1.358 197 M HN 0.139 nan 8.290 nan 0.000 0.446 198 A N 0.475 123.442 122.820 0.245 0.000 1.940 198 A HA -0.230 4.106 4.320 0.027 0.000 0.219 198 A C 2.338 180.103 177.584 0.302 0.000 1.176 198 A CA 1.823 54.051 52.037 0.318 0.000 0.631 198 A CB -1.758 17.414 19.000 0.286 0.000 0.814 198 A HN 0.880 nan 8.150 nan 0.000 0.446 199 C N -0.666 118.789 119.300 0.257 0.000 2.419 199 C HA -0.045 4.432 4.460 0.027 0.000 0.281 199 C C 2.159 177.242 174.990 0.156 0.000 1.336 199 C CA 1.001 60.155 59.018 0.226 0.000 1.770 199 C CB -1.520 26.402 27.740 0.304 0.000 1.929 199 C HN 0.654 nan 8.230 nan 0.000 0.509 200 E N 0.439 120.707 120.200 0.112 0.000 2.110 200 E HA -0.106 4.260 4.350 0.027 0.000 0.193 200 E C 1.744 178.294 176.600 -0.084 0.000 0.988 200 E CA 1.488 57.870 56.400 -0.031 0.000 0.804 200 E CB -0.307 29.299 29.700 -0.157 0.000 0.745 200 E HN 0.803 nan 8.360 nan 0.000 0.458 201 F N 0.825 120.811 119.950 0.061 0.000 2.293 201 F HA -0.089 4.444 4.527 0.011 0.000 0.297 201 F C 2.176 177.984 175.800 0.012 0.000 1.089 201 F CA 0.785 58.818 58.000 0.055 0.000 1.377 201 F CB 0.033 39.038 39.000 0.008 0.000 1.051 201 F HN -0.042 nan 8.300 nan 0.000 0.511 202 D N 0.331 120.842 120.400 0.184 0.000 2.123 202 D HA -0.108 4.549 4.640 0.027 0.000 0.200 202 D C 2.284 178.631 176.300 0.079 0.000 0.976 202 D CA 1.183 55.240 54.000 0.097 0.000 0.831 202 D CB -0.207 40.648 40.800 0.092 0.000 0.974 202 D HN 0.135 nan 8.370 nan 0.000 0.469 203 A N 0.855 123.722 122.820 0.079 0.000 2.024 203 A HA -0.149 4.187 4.320 0.027 0.000 0.220 203 A C 2.166 179.780 177.584 0.051 0.000 1.164 203 A CA 1.875 53.946 52.037 0.056 0.000 0.643 203 A CB -0.792 18.235 19.000 0.045 0.000 0.806 203 A HN 0.522 nan 8.150 nan 0.000 0.451 204 M N -2.828 116.811 119.600 0.066 0.000 2.493 204 M HA 0.475 4.971 4.480 0.027 0.000 0.244 204 M C 0.970 177.323 176.300 0.088 0.000 1.182 204 M CA 0.530 55.876 55.300 0.076 0.000 0.981 204 M CB -0.110 32.549 32.600 0.098 0.000 1.551 204 M HN 0.546 nan 8.290 nan 0.000 0.476 205 G N 0.985 109.830 108.800 0.074 0.000 2.225 205 G HA2 -0.297 3.680 3.960 0.027 0.000 0.267 205 G HA3 -0.297 3.680 3.960 0.027 0.000 0.267 205 G C 0.775 175.715 174.900 0.067 0.000 1.024 205 G CA 0.472 45.607 45.100 0.057 0.000 0.784 205 G HN 0.793 nan 8.290 nan 0.000 0.507 206 A N -1.081 121.795 122.820 0.094 0.000 2.081 206 A HA 0.621 4.957 4.320 0.027 0.000 0.214 206 A C 1.375 178.833 177.584 -0.210 0.000 1.158 206 A CA 0.808 52.898 52.037 0.088 0.000 0.724 206 A CB 0.123 19.341 19.000 0.363 0.000 0.826 206 A HN 0.653 nan 8.150 nan 0.000 0.463 207 L N -0.389 120.682 121.223 -0.253 0.000 2.399 207 L HA 0.366 4.722 4.340 0.027 0.000 0.265 207 L C 0.788 177.589 176.870 -0.115 0.000 1.089 207 L CA -0.579 54.057 54.840 -0.340 0.000 0.802 207 L CB 1.246 43.149 42.059 -0.260 0.000 1.180 207 L HN 0.136 nan 8.230 nan 0.000 0.454 208 S N -0.280 115.385 115.700 -0.058 0.000 2.564 208 S HA 0.195 4.682 4.470 0.027 0.000 0.278 208 S C 0.698 175.304 174.600 0.010 0.000 1.333 208 S CA 0.193 58.422 58.200 0.049 0.000 1.048 208 S CB 0.507 63.785 63.200 0.131 0.000 0.900 208 S HN 0.841 nan 8.310 nan 0.000 0.505 209 T N 1.144 115.698 114.554 0.000 0.000 3.028 209 T HA 0.325 4.691 4.350 0.027 0.000 0.262 209 T C 0.831 175.451 174.700 -0.132 0.000 0.916 209 T CA -0.423 61.624 62.100 -0.089 0.000 0.873 209 T CB -0.153 68.659 68.868 -0.092 0.000 1.232 209 T HN 0.573 nan 8.240 nan 0.000 0.529 210 K N 0.358 120.654 120.400 -0.173 0.000 2.404 210 K HA 0.247 4.583 4.320 0.027 0.000 0.194 210 K C -0.394 175.821 176.600 -0.642 0.000 1.023 210 K CA 0.271 56.305 56.287 -0.421 0.000 1.094 210 K CB 0.127 32.287 32.500 -0.566 0.000 0.841 210 K HN 0.499 nan 8.250 nan 0.000 0.523 211 Y N -0.424 119.872 120.300 -0.006 0.000 2.715 211 Y HA 0.205 4.770 4.550 0.026 0.000 0.255 211 Y C 0.858 176.779 175.900 0.036 0.000 1.139 211 Y CA -0.655 57.454 58.100 0.016 0.000 1.151 211 Y CB 0.154 38.630 38.460 0.028 0.000 1.201 211 Y HN 0.006 nan 8.280 nan 0.000 0.556 212 N N 0.681 119.443 118.700 0.102 0.000 2.289 212 N HA -0.155 4.601 4.740 0.027 0.000 0.184 212 N C 0.835 176.468 175.510 0.205 0.000 1.016 212 N CA 1.366 54.514 53.050 0.163 0.000 0.872 212 N CB 0.099 38.647 38.487 0.102 0.000 0.973 212 N HN 0.482 nan 8.380 nan 0.000 0.433 213 D N -0.085 120.387 120.400 0.120 0.000 2.234 213 D HA -0.037 4.620 4.640 0.027 0.000 0.205 213 D C 0.664 177.013 176.300 0.083 0.000 0.962 213 D CA 0.946 54.989 54.000 0.071 0.000 0.855 213 D CB 0.069 40.889 40.800 0.034 0.000 0.951 213 D HN 0.318 nan 8.370 nan 0.000 0.500 214 T N -1.846 112.786 114.554 0.130 0.000 3.401 214 T HA 0.345 4.711 4.350 0.027 0.000 0.341 214 T C -2.301 172.484 174.700 0.142 0.000 1.674 214 T CA -1.782 60.391 62.100 0.122 0.000 1.600 214 T CB 1.912 70.854 68.868 0.123 0.000 0.974 214 T HN -0.282 nan 8.240 nan 0.000 0.672 215 P HA -0.183 nan 4.420 nan 0.000 0.217 215 P C 1.323 178.684 177.300 0.100 0.000 1.158 215 P CA 1.401 64.593 63.100 0.154 0.000 0.887 215 P CB 0.129 31.940 31.700 0.185 0.000 0.792 216 E N -0.747 119.498 120.200 0.074 0.000 2.472 216 E HA -0.127 4.240 4.350 0.027 0.000 0.200 216 E C 1.331 177.929 176.600 -0.002 0.000 1.046 216 E CA 0.629 57.052 56.400 0.038 0.000 0.871 216 E CB -0.210 29.510 29.700 0.033 0.000 0.806 216 E HN 0.370 nan 8.360 nan 0.000 0.533 217 K N -0.438 119.951 120.400 -0.017 0.000 2.358 217 K HA 0.217 4.554 4.320 0.027 0.000 0.200 217 K C 1.633 178.045 176.600 -0.314 0.000 1.030 217 K CA 0.253 56.468 56.287 -0.120 0.000 1.097 217 K CB 0.904 33.358 32.500 -0.078 0.000 0.862 217 K HN -0.011 nan 8.250 nan 0.000 0.534 218 A N 1.463 124.189 122.820 -0.157 0.000 1.858 218 A HA -0.064 4.272 4.320 0.027 0.000 0.216 218 A C 1.477 178.964 177.584 -0.162 0.000 1.190 218 A CA 1.187 53.138 52.037 -0.144 0.000 0.617 218 A CB -0.258 18.800 19.000 0.097 0.000 0.827 218 A HN 0.147 nan 8.150 nan 0.000 0.443 219 S N 0.617 116.276 115.700 -0.069 0.000 2.414 219 S HA 0.359 4.846 4.470 0.027 0.000 0.290 219 S C 0.330 174.870 174.600 -0.099 0.000 1.160 219 S CA -0.454 57.719 58.200 -0.045 0.000 1.069 219 S CB -0.289 62.909 63.200 -0.003 0.000 1.012 219 S HN 0.476 nan 8.310 nan 0.000 0.510 220 R N 2.516 122.947 120.500 -0.115 0.000 2.701 220 R HA 0.230 4.586 4.340 0.027 0.000 0.281 220 R C -0.534 175.704 176.300 -0.104 0.000 1.367 220 R CA -0.675 55.358 56.100 -0.111 0.000 1.510 220 R CB -0.629 29.581 30.300 -0.150 0.000 1.306 220 R HN 0.336 nan 8.270 nan 0.000 0.682 221 T N 1.538 115.984 114.554 -0.180 0.000 2.891 221 T HA -0.116 4.251 4.350 0.027 0.000 0.296 221 T C 0.225 174.727 174.700 -0.330 0.000 1.025 221 T CA 1.021 62.886 62.100 -0.392 0.000 1.149 221 T CB -0.169 68.309 68.868 -0.651 0.000 1.007 221 T HN 0.666 nan 8.240 nan 0.000 0.528 222 Y N -1.620 118.691 120.300 0.019 0.000 4.779 222 Y HA -0.265 4.302 4.550 0.029 0.000 0.284 222 Y C 0.838 176.743 175.900 0.009 0.000 0.973 222 Y CA 0.537 58.646 58.100 0.016 0.000 1.792 222 Y CB -1.476 36.993 38.460 0.016 0.000 1.120 222 Y HN 0.708 nan 8.280 nan 0.000 0.450 223 D N 1.138 121.602 120.400 0.107 0.000 2.389 223 D HA 0.481 5.137 4.640 0.027 0.000 0.247 223 D C 1.141 177.459 176.300 0.031 0.000 1.128 223 D CA 0.782 54.827 54.000 0.074 0.000 0.884 223 D CB 1.393 42.226 40.800 0.055 0.000 1.194 223 D HN 0.260 nan 8.370 nan 0.000 0.441 224 A N 3.232 126.027 122.820 -0.041 0.000 2.131 224 A HA -0.179 4.158 4.320 0.027 0.000 0.220 224 A C 1.036 178.386 177.584 -0.390 0.000 1.158 224 A CA 1.386 53.286 52.037 -0.228 0.000 0.665 224 A CB -0.565 18.226 19.000 -0.349 0.000 0.795 224 A HN 0.795 nan 8.150 nan 0.000 0.460 225 H N -0.987 118.141 119.070 0.097 0.000 2.581 225 H HA 0.172 4.744 4.556 0.027 0.000 0.275 225 H C 0.663 176.104 175.328 0.189 0.000 1.126 225 H CA -0.345 55.790 56.048 0.144 0.000 1.097 225 H CB 0.174 30.046 29.762 0.184 0.000 1.626 225 H HN 0.590 nan 8.280 nan 0.000 0.565 226 R N 1.652 122.253 120.500 0.167 0.000 2.784 226 R HA 0.006 4.362 4.340 0.027 0.000 0.266 226 R C -0.556 175.860 176.300 0.193 0.000 1.044 226 R CA 0.571 56.755 56.100 0.140 0.000 1.151 226 R CB 0.429 30.765 30.300 0.059 0.000 1.037 226 R HN 0.249 nan 8.270 nan 0.000 0.478 227 D N -0.193 120.329 120.400 0.204 0.000 3.118 227 D HA 0.234 4.890 4.640 0.027 0.000 0.352 227 D C -0.051 176.323 176.300 0.124 0.000 1.498 227 D CA 0.127 54.227 54.000 0.167 0.000 0.759 227 D CB 0.188 41.098 40.800 0.184 0.000 1.251 227 D HN 0.966 nan 8.370 nan 0.000 0.504 228 G N 0.298 109.171 108.800 0.122 0.000 2.515 228 G HA2 0.238 4.214 3.960 0.027 0.000 0.686 228 G HA3 0.238 4.214 3.960 0.027 0.000 0.686 228 G C -0.530 174.452 174.900 0.137 0.000 1.274 228 G CA -0.673 44.490 45.100 0.105 0.000 0.874 228 G HN 0.420 nan 8.290 nan 0.000 0.631 229 F N -0.601 119.413 119.950 0.107 0.000 2.368 229 F HA 0.816 5.353 4.527 0.017 0.000 0.315 229 F C 0.260 176.102 175.800 0.071 0.000 1.145 229 F CA -1.506 56.541 58.000 0.078 0.000 1.095 229 F CB 1.264 40.330 39.000 0.111 0.000 1.286 229 F HN 0.429 nan 8.300 nan 0.000 0.530 230 V N 4.206 124.362 119.914 0.403 0.000 2.311 230 V HA 0.246 4.382 4.120 0.027 0.000 0.275 230 V C 0.278 176.604 176.094 0.387 0.000 1.022 230 V CA -0.826 61.629 62.300 0.259 0.000 0.830 230 V CB 0.856 32.786 31.823 0.179 0.000 1.012 230 V HN 0.841 nan 8.190 nan 0.000 0.452 231 I N 4.755 125.509 120.570 0.307 0.000 2.872 231 I HA 0.414 4.600 4.170 0.027 0.000 0.291 231 I C 0.556 176.769 176.117 0.159 0.000 1.216 231 I CA 0.763 62.224 61.300 0.269 0.000 1.424 231 I CB 0.769 38.849 38.000 0.133 0.000 1.351 231 I HN 0.790 nan 8.210 nan 0.000 0.592 232 A N 4.539 127.383 122.820 0.040 0.000 2.588 232 A HA 0.874 5.210 4.320 0.027 0.000 0.290 232 A C -0.688 176.838 177.584 -0.097 0.000 1.136 232 A CA -0.026 51.983 52.037 -0.046 0.000 0.681 232 A CB 1.157 20.151 19.000 -0.010 0.000 1.282 232 A HN 0.871 nan 8.150 nan 0.000 0.421 233 G N -1.942 106.770 108.800 -0.146 0.000 2.798 233 G HA2 0.961 4.938 3.960 0.027 0.000 0.286 233 G HA3 0.961 4.938 3.960 0.027 0.000 0.286 233 G C -0.074 174.704 174.900 -0.204 0.000 1.389 233 G CA -0.218 44.823 45.100 -0.098 0.000 0.894 233 G HN 2.381 nan 8.290 nan 0.000 0.488 234 G N -2.158 106.519 108.800 -0.205 0.000 2.340 234 G HA2 0.604 4.581 3.960 0.027 0.000 0.282 234 G HA3 0.604 4.581 3.960 0.027 0.000 0.282 234 G C -0.325 174.516 174.900 -0.098 0.000 1.312 234 G CA 0.197 44.995 45.100 -0.504 0.000 0.942 234 G HN 1.907 nan 8.290 nan 0.000 0.495 235 G N -1.833 106.906 108.800 -0.101 0.000 2.725 235 G HA2 1.067 5.044 3.960 0.027 0.000 0.288 235 G HA3 1.067 5.044 3.960 0.027 0.000 0.288 235 G C -0.265 174.614 174.900 -0.035 0.000 1.399 235 G CA 0.162 45.277 45.100 0.025 0.000 0.859 235 G HN 2.075 nan 8.290 nan 0.000 0.479 236 G N -1.467 107.315 108.800 -0.031 0.000 2.673 236 G HA2 0.675 4.651 3.960 0.027 0.000 0.292 236 G HA3 0.675 4.651 3.960 0.027 0.000 0.292 236 G C -1.701 173.160 174.900 -0.065 0.000 1.450 236 G CA -0.573 44.483 45.100 -0.074 0.000 0.837 236 G HN 1.042 nan 8.290 nan 0.000 0.505 237 M N 0.721 120.270 119.600 -0.085 0.000 2.389 237 M HA 0.560 5.056 4.480 0.027 0.000 0.291 237 M C -1.230 175.018 176.300 -0.085 0.000 1.128 237 M CA -0.554 54.702 55.300 -0.074 0.000 0.942 237 M CB 2.076 34.628 32.600 -0.079 0.000 1.783 237 M HN 1.295 nan 8.290 nan 0.000 0.501 238 V N 1.612 121.479 119.914 -0.078 0.000 3.001 238 V HA 0.925 5.061 4.120 0.027 0.000 0.314 238 V C -1.115 174.928 176.094 -0.084 0.000 1.099 238 V CA -0.915 61.323 62.300 -0.103 0.000 0.989 238 V CB 1.963 33.701 31.823 -0.142 0.000 1.040 238 V HN 0.616 nan 8.190 nan 0.000 0.434 239 V N 3.436 123.282 119.914 -0.113 0.000 2.334 239 V HA 0.326 4.462 4.120 0.027 0.000 0.267 239 V C 0.148 176.111 176.094 -0.218 0.000 1.040 239 V CA -0.344 61.817 62.300 -0.231 0.000 0.866 239 V CB 1.023 32.722 31.823 -0.206 0.000 1.019 239 V HN 0.729 nan 8.190 nan 0.000 0.468 240 V N 5.016 124.779 119.914 -0.253 0.000 2.461 240 V HA 0.433 4.569 4.120 0.027 0.000 0.275 240 V C 0.149 176.113 176.094 -0.218 0.000 1.047 240 V CA -0.209 61.976 62.300 -0.193 0.000 0.955 240 V CB 1.189 32.907 31.823 -0.175 0.000 0.988 240 V HN 0.936 nan 8.190 nan 0.000 0.471 241 E N 2.455 122.563 120.200 -0.153 0.000 2.340 241 E HA 0.318 4.684 4.350 0.027 0.000 0.273 241 E C -0.835 175.714 176.600 -0.086 0.000 0.891 241 E CA -0.763 55.551 56.400 -0.142 0.000 0.757 241 E CB 1.950 31.590 29.700 -0.100 0.000 1.231 241 E HN 0.731 nan 8.360 nan 0.000 0.439 242 E N 3.426 123.576 120.200 -0.083 0.000 2.384 242 E HA -0.037 4.329 4.350 0.027 0.000 0.266 242 E C 0.926 177.533 176.600 0.011 0.000 1.012 242 E CA -0.163 56.216 56.400 -0.034 0.000 0.901 242 E CB 1.026 30.707 29.700 -0.032 0.000 0.967 242 E HN 0.558 nan 8.360 nan 0.000 0.435 243 L N 5.610 126.834 121.223 0.003 0.000 1.997 243 L HA -0.257 4.099 4.340 0.027 0.000 0.216 243 L C 1.903 178.784 176.870 0.019 0.000 1.074 243 L CA 2.025 56.868 54.840 0.005 0.000 0.763 243 L CB -0.511 41.546 42.059 -0.002 0.000 0.890 243 L HN 0.593 nan 8.230 nan 0.000 0.434 244 E N -1.266 118.952 120.200 0.030 0.000 2.110 244 E HA -0.273 4.093 4.350 0.027 0.000 0.193 244 E C 2.193 178.821 176.600 0.045 0.000 0.988 244 E CA 1.565 57.983 56.400 0.029 0.000 0.804 244 E CB -0.478 29.239 29.700 0.029 0.000 0.745 244 E HN 0.754 nan 8.360 nan 0.000 0.458 245 H N 0.589 119.644 119.070 -0.025 0.000 2.389 245 H HA -0.005 4.567 4.556 0.028 0.000 0.299 245 H C 1.917 177.228 175.328 -0.027 0.000 1.081 245 H CA 1.848 57.881 56.048 -0.025 0.000 1.345 245 H CB 0.107 29.850 29.762 -0.031 0.000 1.393 245 H HN 0.153 nan 8.280 nan 0.000 0.520 246 A N 0.526 123.409 122.820 0.105 0.000 1.873 246 A HA -0.086 4.250 4.320 0.027 0.000 0.215 246 A C 2.461 180.035 177.584 -0.017 0.000 1.186 246 A CA 1.407 53.467 52.037 0.039 0.000 0.616 246 A CB -0.840 18.172 19.000 0.020 0.000 0.823 246 A HN 0.455 nan 8.150 nan 0.000 0.442 247 L N -0.647 120.565 121.223 -0.019 0.000 2.017 247 L HA -0.210 4.146 4.340 0.027 0.000 0.208 247 L C 3.120 179.964 176.870 -0.044 0.000 1.073 247 L CA 1.095 55.917 54.840 -0.029 0.000 0.745 247 L CB -0.621 41.424 42.059 -0.022 0.000 0.894 247 L HN 0.440 nan 8.230 nan 0.000 0.432 248 A N 1.077 123.861 122.820 -0.061 0.000 1.948 248 A HA -0.238 4.098 4.320 0.027 0.000 0.220 248 A C 2.195 179.720 177.584 -0.097 0.000 1.177 248 A CA 2.132 54.119 52.037 -0.084 0.000 0.636 248 A CB -0.607 18.322 19.000 -0.118 0.000 0.815 248 A HN 0.618 nan 8.150 nan 0.000 0.449 249 R N -1.551 118.879 120.500 -0.116 0.000 2.388 249 R HA 0.390 4.746 4.340 0.027 0.000 0.247 249 R C 0.952 177.226 176.300 -0.044 0.000 0.931 249 R CA 0.618 56.663 56.100 -0.091 0.000 1.082 249 R CB -0.591 29.637 30.300 -0.120 0.000 1.135 249 R HN 0.785 nan 8.270 nan 0.000 0.525 250 G N 0.548 109.326 108.800 -0.035 0.000 2.176 250 G HA2 -0.327 3.650 3.960 0.027 0.000 0.252 250 G HA3 -0.327 3.650 3.960 0.027 0.000 0.252 250 G C 0.301 175.200 174.900 -0.002 0.000 1.024 250 G CA 0.090 45.179 45.100 -0.017 0.000 0.755 250 G HN 0.708 nan 8.290 nan 0.000 0.507 251 A N 0.159 122.977 122.820 -0.004 0.000 2.425 251 A HA 0.537 4.873 4.320 0.027 0.000 0.242 251 A C 0.595 178.190 177.584 0.019 0.000 1.077 251 A CA 0.259 52.305 52.037 0.015 0.000 0.781 251 A CB 0.223 19.229 19.000 0.009 0.000 1.020 251 A HN 1.030 nan 8.150 nan 0.000 0.494 252 H N 1.737 120.767 119.070 -0.067 0.000 2.562 252 H HA 0.490 5.063 4.556 0.027 0.000 0.314 252 H C -1.230 174.000 175.328 -0.163 0.000 1.079 252 H CA -0.358 55.609 56.048 -0.134 0.000 1.349 252 H CB 0.560 30.214 29.762 -0.180 0.000 1.432 252 H HN 0.461 nan 8.280 nan 0.000 0.479 253 I N 5.979 126.132 120.570 -0.695 0.000 2.359 253 I HA 0.020 4.207 4.170 0.027 0.000 0.294 253 I C 0.087 175.765 176.117 -0.730 0.000 0.987 253 I CA -0.416 60.569 61.300 -0.525 0.000 1.225 253 I CB 1.256 39.114 38.000 -0.237 0.000 1.366 253 I HN 0.658 nan 8.210 nan 0.000 0.466 254 Y N 4.614 124.693 120.300 -0.369 0.000 2.177 254 Y HA 0.416 4.983 4.550 0.029 0.000 0.291 254 Y C 1.184 177.002 175.900 -0.136 0.000 1.117 254 Y CA 0.978 58.948 58.100 -0.217 0.000 1.114 254 Y CB 0.041 38.443 38.460 -0.098 0.000 1.017 254 Y HN 0.619 nan 8.280 nan 0.000 0.505 255 A N -0.904 121.956 122.820 0.067 0.000 2.581 255 A HA 0.467 4.803 4.320 0.027 0.000 0.290 255 A C -1.482 176.101 177.584 -0.001 0.000 1.119 255 A CA -0.766 51.281 52.037 0.018 0.000 0.670 255 A CB 1.315 20.335 19.000 0.033 0.000 1.280 255 A HN 0.076 nan 8.150 nan 0.000 0.425 256 E N 0.746 120.942 120.200 -0.007 0.000 2.195 256 E HA 0.473 4.839 4.350 0.027 0.000 0.271 256 E C -0.968 175.629 176.600 -0.005 0.000 0.923 256 E CA -0.730 55.664 56.400 -0.011 0.000 0.790 256 E CB 0.865 30.559 29.700 -0.009 0.000 1.155 256 E HN 0.493 nan 8.360 nan 0.000 0.402 257 I N 6.096 126.659 120.570 -0.011 0.000 2.406 257 I HA -0.013 4.173 4.170 0.027 0.000 0.293 257 I C 1.272 177.400 176.117 0.019 0.000 1.101 257 I CA 0.151 61.449 61.300 -0.004 0.000 1.334 257 I CB 0.088 38.073 38.000 -0.026 0.000 1.421 257 I HN 0.406 nan 8.210 nan 0.000 0.513 258 V N 3.202 123.134 119.914 0.030 0.000 3.650 258 V HA 0.533 4.669 4.120 0.027 0.000 0.271 258 V C 0.773 176.904 176.094 0.061 0.000 1.281 258 V CA 0.348 62.673 62.300 0.041 0.000 1.120 258 V CB 0.127 31.971 31.823 0.035 0.000 0.856 258 V HN 0.721 nan 8.190 nan 0.000 0.443 259 G N -0.493 108.351 108.800 0.074 0.000 2.719 259 G HA2 0.547 4.523 3.960 0.027 0.000 0.298 259 G HA3 0.547 4.523 3.960 0.027 0.000 0.298 259 G C -2.275 172.723 174.900 0.164 0.000 1.411 259 G CA -0.574 44.583 45.100 0.095 0.000 0.991 259 G HN 0.292 nan 8.290 nan 0.000 0.509 260 Y N 1.461 121.765 120.300 0.007 0.000 2.307 260 Y HA 0.653 5.218 4.550 0.025 0.000 0.323 260 Y C -0.150 175.762 175.900 0.019 0.000 1.100 260 Y CA -1.345 56.761 58.100 0.010 0.000 1.140 260 Y CB 1.542 40.014 38.460 0.020 0.000 1.159 260 Y HN 0.821 nan 8.280 nan 0.000 0.436 261 G N 3.101 111.830 108.800 -0.119 0.000 2.388 261 G HA2 0.731 4.708 3.960 0.027 0.000 0.330 261 G HA3 0.731 4.708 3.960 0.027 0.000 0.330 261 G C -1.541 173.193 174.900 -0.276 0.000 1.142 261 G CA -0.579 44.371 45.100 -0.250 0.000 0.908 261 G HN 1.145 nan 8.290 nan 0.000 0.473 262 A N 1.695 124.349 122.820 -0.276 0.000 2.530 262 A HA 0.798 5.134 4.320 0.027 0.000 0.279 262 A C 0.030 177.607 177.584 -0.012 0.000 1.109 262 A CA -0.088 51.926 52.037 -0.039 0.000 0.763 262 A CB 1.054 20.023 19.000 -0.052 0.000 1.257 262 A HN 1.450 nan 8.150 nan 0.000 0.424 263 T N -1.428 113.158 114.554 0.052 0.000 2.773 263 T HA 0.867 5.233 4.350 0.027 0.000 0.278 263 T C -0.172 174.550 174.700 0.038 0.000 1.011 263 T CA -0.595 61.514 62.100 0.015 0.000 1.014 263 T CB 1.847 70.704 68.868 -0.019 0.000 1.293 263 T HN 1.101 nan 8.240 nan 0.000 0.554 264 S N -1.018 114.685 115.700 0.006 0.000 2.541 264 S HA 0.459 4.945 4.470 0.027 0.000 0.280 264 S C -0.181 174.409 174.600 -0.016 0.000 1.112 264 S CA -0.612 57.593 58.200 0.008 0.000 0.925 264 S CB 1.647 64.849 63.200 0.004 0.000 1.067 264 S HN 0.726 nan 8.310 nan 0.000 0.479 265 D N 2.541 122.930 120.400 -0.018 0.000 2.137 265 D HA 0.154 4.810 4.640 0.027 0.000 0.202 265 D C 1.493 177.778 176.300 -0.025 0.000 0.970 265 D CA 1.451 55.428 54.000 -0.037 0.000 0.837 265 D CB -0.448 40.327 40.800 -0.040 0.000 0.981 265 D HN 0.985 nan 8.370 nan 0.000 0.475 266 G N 0.023 108.816 108.800 -0.012 0.000 2.341 266 G HA2 -0.135 3.841 3.960 0.027 0.000 0.292 266 G HA3 -0.135 3.841 3.960 0.027 0.000 0.292 266 G C 0.697 175.589 174.900 -0.013 0.000 1.021 266 G CA 0.958 46.053 45.100 -0.009 0.000 0.905 266 G HN 0.601 nan 8.290 nan 0.000 0.508 267 A N -1.266 121.545 122.820 -0.014 0.000 1.791 267 A HA 0.554 4.890 4.320 0.027 0.000 0.177 267 A C 0.477 178.053 177.584 -0.014 0.000 1.851 267 A CA 0.775 52.803 52.037 -0.017 0.000 1.130 267 A CB 0.670 19.655 19.000 -0.025 0.000 0.958 267 A HN 0.321 nan 8.150 nan 0.000 0.637 268 D N 0.372 120.761 120.400 -0.018 0.000 2.342 268 D HA 0.487 5.143 4.640 0.027 0.000 0.243 268 D C -0.767 175.521 176.300 -0.019 0.000 1.019 268 D CA -0.331 53.658 54.000 -0.019 0.000 0.864 268 D CB 1.417 42.200 40.800 -0.028 0.000 1.315 268 D HN 0.121 nan 8.370 nan 0.000 0.468 269 M N 1.244 120.834 119.600 -0.018 0.000 2.288 269 M HA 0.038 4.534 4.480 0.027 0.000 0.334 269 M C 1.604 177.859 176.300 -0.076 0.000 1.150 269 M CA -0.099 55.193 55.300 -0.014 0.000 1.118 269 M CB 1.303 33.906 32.600 0.005 0.000 1.501 269 M HN 0.539 nan 8.290 nan 0.000 0.462 270 V N -0.867 118.963 119.914 -0.141 0.000 0.739 270 V HA -0.336 3.801 4.120 0.027 0.000 0.060 270 V C 0.497 176.373 176.094 -0.363 0.000 2.496 270 V CA 1.598 63.618 62.300 -0.466 0.000 3.534 270 V CB -2.558 28.985 31.823 -0.466 0.000 1.205 270 V HN 1.032 nan 8.190 nan 0.000 1.061 271 A N 2.818 125.539 122.820 -0.165 0.000 2.309 271 A HA 0.815 5.151 4.320 0.027 0.000 0.298 271 A C -1.621 175.927 177.584 -0.058 0.000 1.165 271 A CA -1.123 50.858 52.037 -0.093 0.000 0.821 271 A CB 0.564 19.530 19.000 -0.056 0.000 1.102 271 A HN 0.675 nan 8.150 nan 0.000 0.500 272 P HA 0.325 nan 4.420 nan 0.000 0.288 272 P C -0.511 176.754 177.300 -0.059 0.000 1.267 272 P CA -0.254 62.820 63.100 -0.043 0.000 0.815 272 P CB 1.566 33.257 31.700 -0.016 0.000 0.989 273 S N 0.819 116.466 115.700 -0.087 0.000 2.451 273 S HA 0.476 4.962 4.470 0.027 0.000 0.301 273 S C 1.519 176.043 174.600 -0.127 0.000 1.116 273 S CA -0.166 57.983 58.200 -0.083 0.000 1.093 273 S CB 1.122 64.279 63.200 -0.070 0.000 1.017 273 S HN 0.527 nan 8.310 nan 0.000 0.482 274 G N 2.130 110.868 108.800 -0.104 0.000 2.491 274 G HA2 -0.199 3.778 3.960 0.027 0.000 0.218 274 G HA3 -0.199 3.778 3.960 0.027 0.000 0.218 274 G C 0.544 175.352 174.900 -0.152 0.000 1.180 274 G CA 1.183 46.207 45.100 -0.126 0.000 0.774 274 G HN 0.980 nan 8.290 nan 0.000 0.562 275 E N 0.529 120.662 120.200 -0.111 0.000 2.415 275 E HA 0.393 4.759 4.350 0.027 0.000 0.263 275 E C 0.959 177.482 176.600 -0.129 0.000 0.995 275 E CA 0.877 57.215 56.400 -0.104 0.000 0.915 275 E CB 0.445 30.102 29.700 -0.072 0.000 0.951 275 E HN 0.705 nan 8.360 nan 0.000 0.449 276 G N 3.017 111.733 108.800 -0.139 0.000 2.905 276 G HA2 -0.271 3.705 3.960 0.027 0.000 0.199 276 G HA3 -0.271 3.705 3.960 0.027 0.000 0.199 276 G C 1.145 175.913 174.900 -0.221 0.000 1.370 276 G CA 0.247 45.258 45.100 -0.149 0.000 0.966 276 G HN 1.112 nan 8.290 nan 0.000 0.522 277 A N 0.528 123.126 122.820 -0.371 0.000 1.897 277 A HA 0.429 4.766 4.320 0.027 0.000 0.215 277 A C 2.588 180.023 177.584 -0.248 0.000 1.181 277 A CA 2.729 54.417 52.037 -0.582 0.000 0.620 277 A CB -0.613 17.820 19.000 -0.945 0.000 0.821 277 A HN 1.124 nan 8.150 nan 0.000 0.443 278 V N 0.185 119.981 119.914 -0.196 0.000 2.287 278 V HA -0.300 3.836 4.120 0.027 0.000 0.248 278 V C 2.659 178.672 176.094 -0.134 0.000 1.053 278 V CA 2.377 64.589 62.300 -0.146 0.000 1.027 278 V CB -0.808 30.939 31.823 -0.126 0.000 0.646 278 V HN 0.521 nan 8.190 nan 0.000 0.447 279 R N -1.227 119.202 120.500 -0.118 0.000 2.096 279 R HA -0.186 4.171 4.340 0.027 0.000 0.235 279 R C 2.411 178.648 176.300 -0.105 0.000 1.127 279 R CA 1.697 57.738 56.100 -0.098 0.000 0.968 279 R CB -0.815 29.441 30.300 -0.073 0.000 0.861 279 R HN 0.572 nan 8.270 nan 0.000 0.440 280 C N 0.659 119.911 119.300 -0.079 0.000 2.436 280 C HA -0.089 4.387 4.460 0.027 0.000 0.277 280 C C 2.619 177.585 174.990 -0.041 0.000 1.241 280 C CA 0.910 59.910 59.018 -0.030 0.000 1.721 280 C CB -0.671 27.118 27.740 0.082 0.000 2.043 280 C HN 0.466 nan 8.230 nan 0.000 0.472 281 M N -0.037 119.545 119.600 -0.029 0.000 2.086 281 M HA -0.160 4.336 4.480 0.027 0.000 0.261 281 M C 2.282 178.483 176.300 -0.164 0.000 1.067 281 M CA 1.864 57.133 55.300 -0.052 0.000 1.116 281 M CB -0.488 32.077 32.600 -0.058 0.000 1.348 281 M HN 0.341 nan 8.290 nan 0.000 0.407 282 K N 0.084 120.349 120.400 -0.225 0.000 2.063 282 K HA -0.169 4.168 4.320 0.027 0.000 0.208 282 K C 1.970 178.218 176.600 -0.588 0.000 1.048 282 K CA 1.538 57.636 56.287 -0.316 0.000 0.928 282 K CB -0.204 32.158 32.500 -0.230 0.000 0.713 282 K HN 0.311 nan 8.250 nan 0.000 0.442 283 M N 0.024 119.331 119.600 -0.488 0.000 2.213 283 M HA -0.130 4.367 4.480 0.027 0.000 0.263 283 M C 1.885 177.968 176.300 -0.361 0.000 1.062 283 M CA 1.549 56.514 55.300 -0.557 0.000 1.105 283 M CB 0.033 32.503 32.600 -0.218 0.000 1.385 283 M HN 0.166 nan 8.290 nan 0.000 0.417 284 A N -0.066 122.627 122.820 -0.212 0.000 2.016 284 A HA -0.050 4.286 4.320 0.027 0.000 0.217 284 A C 1.835 179.384 177.584 -0.057 0.000 1.162 284 A CA 0.929 52.920 52.037 -0.076 0.000 0.662 284 A CB -0.324 18.671 19.000 -0.009 0.000 0.812 284 A HN 0.524 nan 8.150 nan 0.000 0.450 285 M N 0.126 119.649 119.600 -0.128 0.000 2.541 285 M HA 0.089 4.585 4.480 0.027 0.000 0.252 285 M C -0.138 176.169 176.300 0.010 0.000 1.125 285 M CA 0.194 55.465 55.300 -0.048 0.000 1.091 285 M CB -1.066 31.501 32.600 -0.055 0.000 1.420 285 M HN 0.306 nan 8.290 nan 0.000 0.486 286 H N 0.962 120.035 119.070 0.005 0.000 3.070 286 H HA 0.255 4.828 4.556 0.027 0.000 0.313 286 H C 1.563 176.898 175.328 0.013 0.000 0.997 286 H CA 1.227 57.276 56.048 0.002 0.000 1.438 286 H CB -0.133 29.625 29.762 -0.006 0.000 1.455 286 H HN 0.567 nan 8.280 nan 0.000 0.575 287 G N 2.412 111.296 108.800 0.141 0.000 2.284 287 G HA2 -0.296 3.680 3.960 0.027 0.000 0.247 287 G HA3 -0.296 3.680 3.960 0.027 0.000 0.247 287 G C 0.128 175.068 174.900 0.067 0.000 1.012 287 G CA 0.214 45.363 45.100 0.083 0.000 0.618 287 G HN 0.593 nan 8.290 nan 0.000 0.521 288 V N 1.922 121.879 119.914 0.072 0.000 2.372 288 V HA 0.377 4.514 4.120 0.027 0.000 0.261 288 V C 0.510 176.640 176.094 0.060 0.000 1.055 288 V CA 0.110 62.446 62.300 0.060 0.000 0.930 288 V CB 1.369 33.229 31.823 0.061 0.000 1.031 288 V HN 0.241 nan 8.190 nan 0.000 0.479 289 D N 2.260 122.689 120.400 0.048 0.000 2.349 289 D HA 0.047 4.703 4.640 0.027 0.000 0.214 289 D C 1.147 177.472 176.300 0.041 0.000 1.063 289 D CA 0.359 54.386 54.000 0.045 0.000 0.847 289 D CB 0.738 41.559 40.800 0.035 0.000 0.933 289 D HN 0.697 nan 8.370 nan 0.000 0.513 290 T N 0.125 114.703 114.554 0.040 0.000 2.922 290 T HA 0.451 4.817 4.350 0.027 0.000 0.285 290 T C -2.299 172.425 174.700 0.041 0.000 1.005 290 T CA -1.592 60.528 62.100 0.033 0.000 1.061 290 T CB 1.995 70.879 68.868 0.026 0.000 1.007 290 T HN -0.180 nan 8.240 nan 0.000 0.502 291 P HA 0.307 nan 4.420 nan 0.000 0.272 291 P C -0.753 176.550 177.300 0.006 0.000 1.240 291 P CA -0.700 62.415 63.100 0.024 0.000 0.791 291 P CB 0.429 32.131 31.700 0.003 0.000 0.978 292 I N 2.589 123.139 120.570 -0.035 0.000 2.301 292 I HA 0.062 4.248 4.170 0.027 0.000 0.292 292 I C 1.276 177.321 176.117 -0.119 0.000 1.046 292 I CA -0.150 61.105 61.300 -0.076 0.000 1.282 292 I CB -0.037 37.874 38.000 -0.149 0.000 1.409 292 I HN 0.261 nan 8.210 nan 0.000 0.484 293 D N 5.303 125.679 120.400 -0.041 0.000 2.213 293 D HA -0.106 4.551 4.640 0.027 0.000 0.205 293 D C -0.033 176.291 176.300 0.040 0.000 0.961 293 D CA 1.369 55.362 54.000 -0.012 0.000 0.853 293 D CB 0.330 41.141 40.800 0.018 0.000 0.967 293 D HN 0.459 nan 8.370 nan 0.000 0.496 294 Y N 0.151 120.389 120.300 -0.103 0.000 2.479 294 Y HA 0.460 5.026 4.550 0.027 0.000 0.338 294 Y C -1.943 173.908 175.900 -0.082 0.000 1.055 294 Y CA -1.062 56.979 58.100 -0.097 0.000 1.023 294 Y CB 1.386 39.791 38.460 -0.092 0.000 1.287 294 Y HN -0.241 nan 8.280 nan 0.000 0.447 295 L N 6.217 126.889 121.223 -0.919 0.000 2.325 295 L HA 0.520 4.876 4.340 0.027 0.000 0.281 295 L C -1.229 175.052 176.870 -0.981 0.000 1.004 295 L CA -0.665 53.752 54.840 -0.706 0.000 0.823 295 L CB 1.156 43.013 42.059 -0.337 0.000 1.236 295 L HN 0.849 nan 8.230 nan 0.000 0.415 296 N N 2.676 120.999 118.700 -0.628 0.000 2.558 296 N HA 0.191 4.948 4.740 0.027 0.000 0.233 296 N C -0.263 175.163 175.510 -0.141 0.000 1.038 296 N CA -0.413 52.466 53.050 -0.286 0.000 0.934 296 N CB 0.793 39.275 38.487 -0.008 0.000 1.175 296 N HN 0.635 nan 8.380 nan 0.000 0.512 297 S N 1.919 117.574 115.700 -0.075 0.000 2.589 297 S HA -0.019 4.467 4.470 0.027 0.000 0.265 297 S C 1.208 175.785 174.600 -0.039 0.000 1.342 297 S CA -0.195 58.007 58.200 0.003 0.000 1.005 297 S CB 1.015 64.309 63.200 0.157 0.000 0.909 297 S HN 0.789 nan 8.310 nan 0.000 0.555 298 H N 1.889 120.867 119.070 -0.153 0.000 2.395 298 H HA 0.181 4.751 4.556 0.024 0.000 0.299 298 H C 1.502 176.735 175.328 -0.159 0.000 1.070 298 H CA 0.975 56.885 56.048 -0.229 0.000 1.356 298 H CB -1.051 28.534 29.762 -0.295 0.000 1.401 298 H HN 0.986 nan 8.280 nan 0.000 0.524 299 G N 1.151 109.883 108.800 -0.114 0.000 2.741 299 G HA2 -0.286 3.690 3.960 0.027 0.000 0.341 299 G HA3 -0.286 3.690 3.960 0.027 0.000 0.341 299 G C 1.031 175.705 174.900 -0.378 0.000 0.174 299 G CA 1.002 45.960 45.100 -0.237 0.000 1.200 299 G HN 0.757 nan 8.290 nan 0.000 0.461 300 T N -1.035 113.296 114.554 -0.373 0.000 3.129 300 T HA 0.328 4.694 4.350 0.027 0.000 0.251 300 T C 1.370 176.039 174.700 -0.051 0.000 1.117 300 T CA 0.968 62.889 62.100 -0.299 0.000 1.034 300 T CB 0.227 68.920 68.868 -0.292 0.000 0.968 300 T HN 1.668 nan 8.240 nan 0.000 0.526 301 S N 0.562 116.210 115.700 -0.086 0.000 3.461 301 S HA -0.133 4.353 4.470 0.027 0.000 0.282 301 S C 0.234 174.876 174.600 0.070 0.000 1.262 301 S CA 0.617 58.797 58.200 -0.034 0.000 0.853 301 S CB -2.195 61.002 63.200 -0.005 0.000 1.048 301 S HN 1.263 nan 8.310 nan 0.000 0.644 302 T N -0.843 113.774 114.554 0.104 0.000 2.867 302 T HA 0.673 5.039 4.350 0.027 0.000 0.282 302 T C -1.338 173.426 174.700 0.107 0.000 1.000 302 T CA -1.515 60.672 62.100 0.144 0.000 1.042 302 T CB 1.593 70.590 68.868 0.214 0.000 0.973 302 T HN -0.051 nan 8.240 nan 0.000 0.465 303 P HA -0.147 nan 4.420 nan 0.000 0.215 303 P C 1.681 179.030 177.300 0.081 0.000 1.163 303 P CA 0.730 63.878 63.100 0.080 0.000 0.894 303 P CB -0.067 31.675 31.700 0.070 0.000 0.791 304 V N -0.235 119.728 119.914 0.081 0.000 2.255 304 V HA -0.114 4.022 4.120 0.027 0.000 0.243 304 V C 2.669 178.820 176.094 0.095 0.000 1.038 304 V CA 2.473 64.817 62.300 0.073 0.000 1.008 304 V CB -2.007 29.849 31.823 0.055 0.000 0.645 304 V HN 0.161 nan 8.190 nan 0.000 0.449 305 G N 0.005 108.878 108.800 0.121 0.000 2.513 305 G HA2 -0.334 3.642 3.960 0.027 0.000 0.219 305 G HA3 -0.334 3.642 3.960 0.027 0.000 0.219 305 G C 1.192 176.203 174.900 0.186 0.000 1.160 305 G CA 1.439 46.639 45.100 0.166 0.000 0.767 305 G HN 0.515 nan 8.290 nan 0.000 0.571 306 D N 0.111 120.607 120.400 0.159 0.000 2.092 306 D HA -0.132 4.524 4.640 0.027 0.000 0.193 306 D C 2.851 179.313 176.300 0.270 0.000 0.994 306 D CA 1.835 55.952 54.000 0.195 0.000 0.828 306 D CB -0.618 40.251 40.800 0.116 0.000 0.963 306 D HN 0.370 nan 8.370 nan 0.000 0.450 307 V N -1.106 118.921 119.914 0.188 0.000 3.217 307 V HA 0.033 4.169 4.120 0.027 0.000 0.264 307 V C 1.959 178.114 176.094 0.102 0.000 1.135 307 V CA 0.903 63.286 62.300 0.140 0.000 1.142 307 V CB -0.426 31.454 31.823 0.094 0.000 0.754 307 V HN -0.049 nan 8.190 nan 0.000 0.484 308 K N 1.426 121.890 120.400 0.105 0.000 2.186 308 K HA -0.038 4.299 4.320 0.027 0.000 0.202 308 K C 2.132 178.773 176.600 0.068 0.000 1.052 308 K CA 1.554 57.879 56.287 0.063 0.000 0.965 308 K CB -0.205 32.324 32.500 0.048 0.000 0.746 308 K HN 0.592 nan 8.250 nan 0.000 0.457 309 E N 0.032 120.321 120.200 0.148 0.000 2.158 309 E HA -0.087 4.280 4.350 0.027 0.000 0.191 309 E C 1.760 178.458 176.600 0.163 0.000 0.982 309 E CA 0.618 57.138 56.400 0.200 0.000 0.823 309 E CB 0.062 29.980 29.700 0.362 0.000 0.766 309 E HN 0.290 nan 8.360 nan 0.000 0.468 310 L N 0.385 121.694 121.223 0.142 0.000 2.056 310 L HA -0.132 4.224 4.340 0.027 0.000 0.207 310 L C 2.666 179.566 176.870 0.050 0.000 1.078 310 L CA 1.027 55.910 54.840 0.072 0.000 0.749 310 L CB -0.532 41.536 42.059 0.015 0.000 0.901 310 L HN 0.204 nan 8.230 nan 0.000 0.433 311 A N 0.117 122.962 122.820 0.041 0.000 1.940 311 A HA -0.187 4.150 4.320 0.027 0.000 0.219 311 A C 2.512 180.099 177.584 0.005 0.000 1.176 311 A CA 1.785 53.833 52.037 0.017 0.000 0.631 311 A CB -0.565 18.441 19.000 0.009 0.000 0.814 311 A HN 0.425 nan 8.150 nan 0.000 0.446 312 A N -0.060 122.761 122.820 0.002 0.000 1.898 312 A HA -0.038 4.298 4.320 0.027 0.000 0.216 312 A C 2.101 179.679 177.584 -0.011 0.000 1.181 312 A CA 1.395 53.412 52.037 -0.032 0.000 0.620 312 A CB -0.574 18.386 19.000 -0.066 0.000 0.819 312 A HN 0.486 nan 8.150 nan 0.000 0.442 313 I N -0.738 119.870 120.570 0.063 0.000 2.264 313 I HA -0.284 3.902 4.170 0.027 0.000 0.248 313 I C 2.717 178.916 176.117 0.138 0.000 1.111 313 I CA 1.284 62.672 61.300 0.148 0.000 1.382 313 I CB -0.359 37.762 38.000 0.203 0.000 1.060 313 I HN 0.312 nan 8.210 nan 0.000 0.418 314 R N 0.300 120.845 120.500 0.076 0.000 2.120 314 R HA -0.144 4.213 4.340 0.027 0.000 0.234 314 R C 2.136 178.448 176.300 0.020 0.000 1.123 314 R CA 0.979 57.114 56.100 0.058 0.000 0.975 314 R CB -0.172 30.145 30.300 0.028 0.000 0.866 314 R HN 0.407 nan 8.270 nan 0.000 0.446 315 E N 0.256 120.441 120.200 -0.024 0.000 2.051 315 E HA -0.086 4.280 4.350 0.027 0.000 0.189 315 E C 2.145 178.672 176.600 -0.122 0.000 0.979 315 E CA 0.927 57.291 56.400 -0.060 0.000 0.803 315 E CB -0.005 29.654 29.700 -0.069 0.000 0.761 315 E HN 0.078 nan 8.360 nan 0.000 0.451 316 V N 0.226 120.004 119.914 -0.226 0.000 2.515 316 V HA -0.183 3.954 4.120 0.027 0.000 0.250 316 V C 1.757 177.490 176.094 -0.601 0.000 1.058 316 V CA 1.549 63.563 62.300 -0.477 0.000 1.064 316 V CB -0.444 30.938 31.823 -0.734 0.000 0.675 316 V HN 0.155 nan 8.190 nan 0.000 0.461 317 F N -1.006 118.937 119.950 -0.011 0.000 2.724 317 F HA 0.490 5.033 4.527 0.026 0.000 0.306 317 F C 1.956 177.750 175.800 -0.010 0.000 1.100 317 F CA 0.546 58.539 58.000 -0.011 0.000 1.255 317 F CB 0.168 39.159 39.000 -0.014 0.000 1.072 317 F HN 0.229 nan 8.300 nan 0.000 0.589 318 G N 1.228 110.099 108.800 0.118 0.000 2.774 318 G HA2 -0.412 3.564 3.960 0.027 0.000 0.342 318 G HA3 -0.412 3.564 3.960 0.027 0.000 0.342 318 G C 0.771 175.719 174.900 0.080 0.000 1.185 318 G CA 1.254 46.398 45.100 0.073 0.000 0.956 318 G HN 0.292 nan 8.290 nan 0.000 0.561 319 D N 1.316 121.759 120.400 0.071 0.000 2.398 319 D HA 0.132 4.788 4.640 0.027 0.000 0.210 319 D C 1.779 178.107 176.300 0.046 0.000 1.094 319 D CA 0.852 54.881 54.000 0.048 0.000 0.839 319 D CB 0.222 41.041 40.800 0.032 0.000 0.963 319 D HN 0.655 nan 8.370 nan 0.000 0.506 320 K N 0.539 120.987 120.400 0.080 0.000 2.576 320 K HA 0.191 4.527 4.320 0.027 0.000 0.209 320 K C -0.169 176.411 176.600 -0.034 0.000 1.049 320 K CA -0.282 56.031 56.287 0.044 0.000 1.140 320 K CB 0.127 32.678 32.500 0.085 0.000 0.871 320 K HN -0.294 nan 8.250 nan 0.000 0.479 321 S N 4.128 119.815 115.700 -0.022 0.000 2.563 321 S HA 0.071 4.557 4.470 0.027 0.000 0.294 321 S C -1.859 172.584 174.600 -0.261 0.000 1.279 321 S CA -0.759 57.358 58.200 -0.139 0.000 1.069 321 S CB 0.035 63.218 63.200 -0.029 0.000 0.828 321 S HN 0.418 nan 8.310 nan 0.000 0.497 322 P HA 0.317 nan 4.420 nan 0.000 0.277 322 P C -0.731 176.454 177.300 -0.193 0.000 1.271 322 P CA -0.700 62.194 63.100 -0.344 0.000 0.795 322 P CB 0.500 31.900 31.700 -0.499 0.000 1.101 323 A N 1.113 123.874 122.820 -0.097 0.000 2.450 323 A HA 0.439 4.775 4.320 0.027 0.000 0.255 323 A C 0.341 177.902 177.584 -0.039 0.000 1.096 323 A CA -0.190 51.843 52.037 -0.006 0.000 0.778 323 A CB -0.811 18.247 19.000 0.097 0.000 1.031 323 A HN 0.432 nan 8.150 nan 0.000 0.494 324 I N 1.701 122.249 120.570 -0.038 0.000 2.693 324 I HA 0.625 4.811 4.170 0.027 0.000 0.303 324 I C 0.204 176.368 176.117 0.077 0.000 1.025 324 I CA -0.362 60.888 61.300 -0.084 0.000 1.086 324 I CB 2.409 40.347 38.000 -0.104 0.000 1.268 324 I HN 0.755 nan 8.210 nan 0.000 0.440 325 S N 3.353 119.121 115.700 0.112 0.000 2.548 325 S HA 0.726 5.213 4.470 0.027 0.000 0.278 325 S C -1.183 173.531 174.600 0.190 0.000 1.150 325 S CA -0.740 57.598 58.200 0.230 0.000 0.907 325 S CB 1.702 65.090 63.200 0.312 0.000 1.108 325 S HN 0.823 nan 8.310 nan 0.000 0.459 326 A N 2.914 125.836 122.820 0.171 0.000 2.444 326 A HA 0.578 4.915 4.320 0.027 0.000 0.332 326 A C 1.200 178.787 177.584 0.005 0.000 1.430 326 A CA -0.153 51.905 52.037 0.035 0.000 0.975 326 A CB -0.381 18.533 19.000 -0.144 0.000 1.147 326 A HN 1.491 nan 8.150 nan 0.000 0.524 327 T N -0.494 114.081 114.554 0.035 0.000 3.155 327 T HA -0.050 4.316 4.350 0.027 0.000 0.264 327 T C 1.245 175.924 174.700 -0.036 0.000 1.160 327 T CA 1.141 63.239 62.100 -0.003 0.000 1.075 327 T CB -0.292 68.582 68.868 0.010 0.000 0.921 327 T HN 0.600 nan 8.240 nan 0.000 0.533 328 K N 0.594 120.958 120.400 -0.059 0.000 2.366 328 K HA 0.299 4.635 4.320 0.027 0.000 0.198 328 K C 2.449 179.011 176.600 -0.064 0.000 1.044 328 K CA 0.612 56.851 56.287 -0.081 0.000 0.973 328 K CB -0.197 32.198 32.500 -0.175 0.000 0.767 328 K HN 0.461 nan 8.250 nan 0.000 0.475 329 A N 0.500 123.277 122.820 -0.072 0.000 2.119 329 A HA -0.076 4.260 4.320 0.027 0.000 0.217 329 A C 1.874 179.434 177.584 -0.040 0.000 1.153 329 A CA 1.126 53.127 52.037 -0.060 0.000 0.692 329 A CB -0.160 18.803 19.000 -0.061 0.000 0.799 329 A HN 0.186 nan 8.150 nan 0.000 0.458 330 M N -1.512 118.061 119.600 -0.046 0.000 2.556 330 M HA -0.030 4.466 4.480 0.027 0.000 0.259 330 M C 2.444 178.720 176.300 -0.039 0.000 1.175 330 M CA 1.674 56.944 55.300 -0.050 0.000 1.202 330 M CB -0.025 32.523 32.600 -0.087 0.000 1.298 330 M HN 0.556 nan 8.290 nan 0.000 0.492 331 T N -1.872 112.656 114.554 -0.043 0.000 3.035 331 T HA 0.367 4.733 4.350 0.027 0.000 0.259 331 T C 1.039 175.753 174.700 0.023 0.000 1.078 331 T CA 0.647 62.742 62.100 -0.010 0.000 1.132 331 T CB -0.177 68.708 68.868 0.028 0.000 0.900 331 T HN 0.584 nan 8.240 nan 0.000 0.480 332 G N 0.913 109.729 108.800 0.026 0.000 2.757 332 G HA2 -0.094 3.882 3.960 0.027 0.000 0.638 332 G HA3 -0.094 3.882 3.960 0.027 0.000 0.638 332 G C -0.909 174.027 174.900 0.060 0.000 1.344 332 G CA -0.303 44.839 45.100 0.071 0.000 0.855 332 G HN 0.811 nan 8.290 nan 0.000 0.537 333 H N 0.829 119.865 119.070 -0.057 0.000 2.685 333 H HA 0.587 5.165 4.556 0.037 0.000 0.286 333 H C 1.629 176.834 175.328 -0.204 0.000 1.102 333 H CA -0.049 55.850 56.048 -0.249 0.000 1.254 333 H CB 0.474 29.818 29.762 -0.697 0.000 1.397 333 H HN 0.826 nan 8.280 nan 0.000 0.473 334 S N 4.775 120.549 115.700 0.123 0.000 2.754 334 S HA 0.096 4.582 4.470 0.027 0.000 0.223 334 S C 1.393 175.965 174.600 -0.047 0.000 0.951 334 S CA 0.019 58.217 58.200 -0.003 0.000 0.954 334 S CB -0.651 62.541 63.200 -0.013 0.000 0.780 334 S HN 0.711 nan 8.310 nan 0.000 0.509 335 L N 0.082 121.227 121.223 -0.131 0.000 4.638 335 L HA -0.367 3.989 4.340 0.027 0.000 0.053 335 L C 2.325 179.189 176.870 -0.009 0.000 3.458 335 L CA 1.553 56.245 54.840 -0.246 0.000 1.370 335 L CB -2.085 39.755 42.059 -0.365 0.000 3.074 335 L HN 0.431 nan 8.230 nan 0.000 0.881 336 G N -1.107 107.680 108.800 -0.023 0.000 2.479 336 G HA2 0.010 3.986 3.960 0.027 0.000 0.220 336 G HA3 0.010 3.986 3.960 0.027 0.000 0.220 336 G C 1.257 176.165 174.900 0.013 0.000 1.115 336 G CA 1.330 46.441 45.100 0.018 0.000 0.757 336 G HN 0.861 nan 8.290 nan 0.000 0.560 337 A N 0.194 123.014 122.820 0.000 0.000 2.267 337 A HA 0.667 5.003 4.320 0.027 0.000 0.213 337 A C 2.532 180.083 177.584 -0.055 0.000 1.192 337 A CA 1.234 53.258 52.037 -0.021 0.000 0.851 337 A CB -0.170 18.819 19.000 -0.017 0.000 0.881 337 A HN 0.532 nan 8.150 nan 0.000 0.494 338 A N 0.143 122.947 122.820 -0.026 0.000 1.940 338 A HA 0.071 4.408 4.320 0.027 0.000 0.219 338 A C 2.303 179.815 177.584 -0.121 0.000 1.176 338 A CA 1.949 53.950 52.037 -0.060 0.000 0.631 338 A CB -1.215 17.775 19.000 -0.016 0.000 0.814 338 A HN 0.657 nan 8.150 nan 0.000 0.446 339 G N -0.963 107.780 108.800 -0.095 0.000 2.433 339 G HA2 -0.138 3.838 3.960 0.027 0.000 0.216 339 G HA3 -0.138 3.838 3.960 0.027 0.000 0.216 339 G C 1.648 176.452 174.900 -0.159 0.000 1.186 339 G CA 1.297 46.323 45.100 -0.124 0.000 0.779 339 G HN 0.601 nan 8.290 nan 0.000 0.543 340 V N -0.012 119.811 119.914 -0.151 0.000 2.488 340 V HA -0.068 4.068 4.120 0.027 0.000 0.246 340 V C 2.683 178.618 176.094 -0.265 0.000 1.046 340 V CA 2.297 64.492 62.300 -0.176 0.000 1.053 340 V CB -0.177 31.567 31.823 -0.132 0.000 0.679 340 V HN 0.481 nan 8.190 nan 0.000 0.458 341 Q N -0.351 119.261 119.800 -0.314 0.000 2.050 341 Q HA -0.259 4.098 4.340 0.027 0.000 0.202 341 Q C 2.195 177.594 176.000 -1.002 0.000 0.980 341 Q CA 2.261 57.733 55.803 -0.551 0.000 0.840 341 Q CB -0.120 28.365 28.738 -0.422 0.000 0.898 341 Q HN 0.708 nan 8.270 nan 0.000 0.424 342 E N 0.000 119.806 120.200 -0.658 0.000 2.208 342 E HA -0.120 4.247 4.350 0.027 0.000 0.193 342 E C 1.791 178.226 176.600 -0.276 0.000 0.988 342 E CA 0.681 56.795 56.400 -0.476 0.000 0.828 342 E CB 0.020 29.616 29.700 -0.174 0.000 0.763 342 E HN 0.334 nan 8.360 nan 0.000 0.478 343 A N 0.889 123.555 122.820 -0.257 0.000 1.898 343 A HA -0.139 4.198 4.320 0.027 0.000 0.216 343 A C 2.106 179.590 177.584 -0.168 0.000 1.181 343 A CA 0.838 52.776 52.037 -0.164 0.000 0.620 343 A CB -0.410 18.494 19.000 -0.159 0.000 0.819 343 A HN 0.149 nan 8.150 nan 0.000 0.442 344 I N -1.274 119.138 120.570 -0.264 0.000 2.226 344 I HA -0.272 3.914 4.170 0.027 0.000 0.245 344 I C 2.317 178.400 176.117 -0.057 0.000 1.100 344 I CA 1.296 62.468 61.300 -0.214 0.000 1.374 344 I CB -0.437 37.409 38.000 -0.257 0.000 1.057 344 I HN 0.382 nan 8.210 nan 0.000 0.413 345 Y N 0.682 120.960 120.300 -0.037 0.000 2.181 345 Y HA -0.193 4.373 4.550 0.027 0.000 0.288 345 Y C 2.962 178.838 175.900 -0.040 0.000 1.146 345 Y CA 0.752 58.840 58.100 -0.019 0.000 1.164 345 Y CB -1.414 37.041 38.460 -0.008 0.000 0.982 345 Y HN 0.093 nan 8.280 nan 0.000 0.515 346 S N -0.131 115.643 115.700 0.124 0.000 2.368 346 S HA -0.135 4.351 4.470 0.027 0.000 0.225 346 S C 2.033 176.650 174.600 0.028 0.000 1.030 346 S CA 1.036 59.291 58.200 0.092 0.000 0.999 346 S CB -0.489 62.770 63.200 0.098 0.000 0.844 346 S HN 0.181 nan 8.310 nan 0.000 0.459 347 L N 1.366 122.598 121.223 0.015 0.000 2.093 347 L HA 0.067 4.423 4.340 0.027 0.000 0.208 347 L C 2.005 178.937 176.870 0.103 0.000 1.085 347 L CA 1.377 56.233 54.840 0.027 0.000 0.755 347 L CB -1.105 40.909 42.059 -0.076 0.000 0.904 347 L HN 0.321 nan 8.230 nan 0.000 0.435 348 L N -1.955 119.342 121.223 0.123 0.000 2.109 348 L HA -0.180 4.177 4.340 0.027 0.000 0.207 348 L C 2.410 179.423 176.870 0.239 0.000 1.086 348 L CA 0.940 55.947 54.840 0.279 0.000 0.760 348 L CB -0.294 41.938 42.059 0.289 0.000 0.910 348 L HN 0.253 nan 8.230 nan 0.000 0.437 349 M N -0.935 118.601 119.600 -0.107 0.000 2.319 349 M HA -0.188 4.308 4.480 0.027 0.000 0.265 349 M C 2.222 178.385 176.300 -0.229 0.000 1.068 349 M CA 1.411 56.381 55.300 -0.551 0.000 1.118 349 M CB -0.058 32.016 32.600 -0.877 0.000 1.395 349 M HN 0.259 nan 8.290 nan 0.000 0.435 350 L N -0.127 121.048 121.223 -0.080 0.000 2.044 350 L HA -0.181 4.175 4.340 0.027 0.000 0.205 350 L C 2.336 179.206 176.870 0.001 0.000 1.075 350 L CA 1.550 56.375 54.840 -0.026 0.000 0.747 350 L CB -0.217 41.851 42.059 0.016 0.000 0.903 350 L HN 0.259 nan 8.230 nan 0.000 0.435 351 E N -0.743 119.477 120.200 0.033 0.000 2.106 351 E HA -0.206 4.160 4.350 0.027 0.000 0.192 351 E C 1.607 178.030 176.600 -0.294 0.000 0.984 351 E CA 1.221 57.566 56.400 -0.093 0.000 0.806 351 E CB 0.125 29.802 29.700 -0.039 0.000 0.750 351 E HN 0.489 nan 8.360 nan 0.000 0.458 352 H N -1.270 117.905 119.070 0.176 0.000 2.542 352 H HA 0.274 4.846 4.556 0.027 0.000 0.283 352 H C 0.430 175.900 175.328 0.237 0.000 1.059 352 H CA 0.406 56.580 56.048 0.209 0.000 1.162 352 H CB 0.535 30.460 29.762 0.271 0.000 1.539 352 H HN 0.245 nan 8.280 nan 0.000 0.543 353 G N 2.220 111.133 108.800 0.187 0.000 2.352 353 G HA2 -0.250 3.726 3.960 0.027 0.000 0.283 353 G HA3 -0.250 3.726 3.960 0.027 0.000 0.283 353 G C -0.237 174.794 174.900 0.218 0.000 0.946 353 G CA 0.931 46.107 45.100 0.127 0.000 1.317 353 G HN 0.539 nan 8.290 nan 0.000 0.478 354 F N -1.456 118.471 119.950 -0.038 0.000 2.741 354 F HA 0.795 5.338 4.527 0.027 0.000 0.311 354 F C -0.950 174.752 175.800 -0.164 0.000 1.149 354 F CA -2.204 55.754 58.000 -0.069 0.000 0.930 354 F CB 1.147 40.121 39.000 -0.042 0.000 1.312 354 F HN 0.073 nan 8.300 nan 0.000 0.450 355 I N 2.786 123.217 120.570 -0.232 0.000 2.389 355 I HA 0.613 4.799 4.170 0.027 0.000 0.288 355 I C 0.171 176.187 176.117 -0.169 0.000 0.999 355 I CA -1.033 59.984 61.300 -0.472 0.000 1.129 355 I CB 1.633 39.484 38.000 -0.248 0.000 1.288 355 I HN 0.973 nan 8.210 nan 0.000 0.444 356 A N 9.181 131.825 122.820 -0.293 0.000 2.445 356 A HA 0.458 4.795 4.320 0.027 0.000 0.242 356 A C -2.348 175.266 177.584 0.050 0.000 1.075 356 A CA -0.852 51.212 52.037 0.044 0.000 0.777 356 A CB -0.402 18.597 19.000 -0.001 0.000 1.013 356 A HN 0.418 nan 8.150 nan 0.000 0.493 357 P HA 0.184 nan 4.420 nan 0.000 0.276 357 P C -0.424 176.918 177.300 0.070 0.000 1.244 357 P CA -0.350 62.791 63.100 0.068 0.000 0.801 357 P CB 1.179 32.909 31.700 0.051 0.000 1.006 358 S N 1.784 117.537 115.700 0.088 0.000 2.464 358 S HA 0.396 4.882 4.470 0.027 0.000 0.313 358 S C 0.540 175.180 174.600 0.067 0.000 1.078 358 S CA -0.777 57.482 58.200 0.099 0.000 1.096 358 S CB -1.345 61.959 63.200 0.174 0.000 1.032 358 S HN 0.333 nan 8.310 nan 0.000 0.498 359 I N 1.694 122.283 120.570 0.032 0.000 2.970 359 I HA 0.500 4.686 4.170 0.027 0.000 0.310 359 I C 0.320 176.440 176.117 0.004 0.000 1.010 359 I CA -0.535 60.774 61.300 0.016 0.000 1.228 359 I CB 0.407 38.406 38.000 -0.001 0.000 1.433 359 I HN 0.489 nan 8.210 nan 0.000 0.573 360 N N 1.457 120.156 118.700 -0.002 0.000 2.782 360 N HA -0.165 4.591 4.740 0.027 0.000 0.251 360 N C -0.529 174.982 175.510 0.001 0.000 1.101 360 N CA 0.951 53.990 53.050 -0.018 0.000 0.764 360 N CB -1.483 36.967 38.487 -0.061 0.000 1.122 360 N HN 0.625 nan 8.380 nan 0.000 0.561 361 I N 1.091 121.681 120.570 0.033 0.000 2.241 361 I HA 0.054 4.240 4.170 0.027 0.000 0.294 361 I C 1.392 177.545 176.117 0.059 0.000 1.145 361 I CA -0.052 61.284 61.300 0.060 0.000 1.261 361 I CB 0.429 38.484 38.000 0.091 0.000 1.475 361 I HN -0.005 nan 8.210 nan 0.000 0.533 362 E N 3.416 123.657 120.200 0.068 0.000 2.216 362 E HA -0.065 4.301 4.350 0.027 0.000 0.192 362 E C 0.505 177.159 176.600 0.090 0.000 0.988 362 E CA 0.710 57.156 56.400 0.077 0.000 0.834 362 E CB 0.418 30.172 29.700 0.090 0.000 0.772 362 E HN 0.565 nan 8.360 nan 0.000 0.479 363 E N 0.634 120.893 120.200 0.099 0.000 2.448 363 E HA 0.105 4.472 4.350 0.027 0.000 0.288 363 E C -1.114 175.520 176.600 0.057 0.000 0.936 363 E CA -0.298 56.151 56.400 0.082 0.000 0.809 363 E CB 0.539 30.305 29.700 0.111 0.000 1.408 363 E HN -0.011 nan 8.360 nan 0.000 0.393 364 L N 3.528 124.782 121.223 0.051 0.000 2.578 364 L HA 0.025 4.382 4.340 0.027 0.000 0.279 364 L C 0.397 177.286 176.870 0.032 0.000 1.227 364 L CA 0.838 55.707 54.840 0.049 0.000 0.900 364 L CB 0.453 42.530 42.059 0.030 0.000 1.144 364 L HN 0.768 nan 8.230 nan 0.000 0.496 365 D N 4.266 124.693 120.400 0.046 0.000 2.458 365 D HA -0.069 4.587 4.640 0.027 0.000 0.243 365 D C 1.050 177.357 176.300 0.013 0.000 1.146 365 D CA -0.031 53.986 54.000 0.027 0.000 0.877 365 D CB 0.975 41.813 40.800 0.065 0.000 1.176 365 D HN 0.547 nan 8.370 nan 0.000 0.461 366 E N 2.938 123.140 120.200 0.004 0.000 2.086 366 E HA -0.263 4.103 4.350 0.027 0.000 0.200 366 E C 1.368 177.970 176.600 0.002 0.000 1.012 366 E CA 0.966 57.368 56.400 0.003 0.000 0.812 366 E CB -0.085 29.616 29.700 0.003 0.000 0.743 366 E HN 0.650 nan 8.360 nan 0.000 0.453 367 Q N -0.392 119.412 119.800 0.008 0.000 2.615 367 Q HA -0.026 4.330 4.340 0.027 0.000 0.220 367 Q C 0.769 176.766 176.000 -0.005 0.000 0.981 367 Q CA 0.520 56.328 55.803 0.008 0.000 0.939 367 Q CB 0.058 28.809 28.738 0.022 0.000 0.982 367 Q HN 0.174 nan 8.270 nan 0.000 0.550 368 A N -0.985 121.824 122.820 -0.018 0.000 2.606 368 A HA 0.466 4.802 4.320 0.027 0.000 0.290 368 A C 1.573 179.125 177.584 -0.055 0.000 1.174 368 A CA 0.423 52.423 52.037 -0.060 0.000 0.958 368 A CB 0.249 19.191 19.000 -0.096 0.000 1.194 368 A HN 0.290 nan 8.150 nan 0.000 0.526 369 A N 0.301 123.103 122.820 -0.029 0.000 1.908 369 A HA 0.128 4.464 4.320 0.027 0.000 0.218 369 A C 1.750 179.318 177.584 -0.027 0.000 1.181 369 A CA 1.430 53.454 52.037 -0.022 0.000 0.627 369 A CB -0.934 18.060 19.000 -0.011 0.000 0.818 369 A HN 1.049 nan 8.150 nan 0.000 0.445 370 G N -0.059 108.724 108.800 -0.029 0.000 2.690 370 G HA2 0.407 4.383 3.960 0.027 0.000 0.294 370 G HA3 0.407 4.383 3.960 0.027 0.000 0.294 370 G C 0.342 175.213 174.900 -0.047 0.000 0.793 370 G CA -0.370 44.714 45.100 -0.027 0.000 1.818 370 G HN 0.349 nan 8.290 nan 0.000 0.515 371 L N 1.621 122.817 121.223 -0.045 0.000 2.491 371 L HA 0.231 4.587 4.340 0.027 0.000 0.158 371 L C 1.851 178.683 176.870 -0.064 0.000 1.029 371 L CA 0.692 55.496 54.840 -0.060 0.000 1.656 371 L CB 0.018 42.054 42.059 -0.039 0.000 2.075 371 L HN 0.739 nan 8.230 nan 0.000 0.484 372 N N -1.720 116.950 118.700 -0.050 0.000 3.049 372 N HA -0.150 4.607 4.740 0.027 0.000 0.243 372 N C -0.685 174.800 175.510 -0.042 0.000 1.053 372 N CA -0.200 52.826 53.050 -0.041 0.000 0.869 372 N CB -0.741 37.716 38.487 -0.050 0.000 1.114 372 N HN 0.224 nan 8.380 nan 0.000 0.547 373 I N 2.108 122.645 120.570 -0.056 0.000 2.291 373 I HA 0.137 4.323 4.170 0.027 0.000 0.292 373 I C 0.738 176.867 176.117 0.020 0.000 1.064 373 I CA -0.569 60.703 61.300 -0.047 0.000 1.269 373 I CB 0.967 38.887 38.000 -0.132 0.000 1.418 373 I HN 0.008 nan 8.210 nan 0.000 0.485 374 V N 4.340 124.290 119.914 0.060 0.000 2.470 374 V HA 0.206 4.342 4.120 0.027 0.000 0.276 374 V C 1.029 177.169 176.094 0.076 0.000 1.040 374 V CA 0.244 62.584 62.300 0.066 0.000 1.008 374 V CB 0.957 32.824 31.823 0.074 0.000 0.990 374 V HN 0.885 nan 8.190 nan 0.000 0.477 375 T N 1.287 115.876 114.554 0.058 0.000 3.186 375 T HA 0.466 4.832 4.350 0.027 0.000 0.257 375 T C 0.110 174.837 174.700 0.045 0.000 1.029 375 T CA -0.073 62.061 62.100 0.057 0.000 0.916 375 T CB -0.299 68.599 68.868 0.050 0.000 1.041 375 T HN 0.769 nan 8.240 nan 0.000 0.562 376 E N 0.758 120.986 120.200 0.046 0.000 2.335 376 E HA 0.393 4.760 4.350 0.027 0.000 0.280 376 E C -1.098 175.532 176.600 0.049 0.000 0.918 376 E CA -0.393 56.030 56.400 0.038 0.000 0.765 376 E CB 1.816 31.533 29.700 0.029 0.000 1.218 376 E HN 0.103 nan 8.360 nan 0.000 0.425 377 T N 2.533 117.118 114.554 0.052 0.000 2.792 377 T HA 0.259 4.625 4.350 0.027 0.000 0.286 377 T C 0.026 174.773 174.700 0.078 0.000 0.970 377 T CA 0.428 62.580 62.100 0.087 0.000 1.187 377 T CB -0.184 68.717 68.868 0.055 0.000 0.915 377 T HN 0.430 nan 8.240 nan 0.000 0.529 378 T N 1.468 116.081 114.554 0.098 0.000 2.824 378 T HA 0.333 4.700 4.350 0.027 0.000 0.282 378 T C -0.740 174.019 174.700 0.099 0.000 0.993 378 T CA -1.141 61.002 62.100 0.072 0.000 0.967 378 T CB 1.209 70.103 68.868 0.043 0.000 0.960 378 T HN 0.299 nan 8.240 nan 0.000 0.441 379 D N 2.733 123.183 120.400 0.083 0.000 2.351 379 D HA 0.427 5.084 4.640 0.027 0.000 0.251 379 D C 0.174 176.510 176.300 0.060 0.000 1.137 379 D CA 0.152 54.210 54.000 0.097 0.000 0.879 379 D CB 1.071 41.909 40.800 0.064 0.000 1.181 379 D HN 0.646 nan 8.370 nan 0.000 0.448 380 R N 1.291 121.825 120.500 0.057 0.000 2.664 380 R HA 0.114 4.471 4.340 0.027 0.000 0.266 380 R C -1.273 175.039 176.300 0.020 0.000 1.046 380 R CA -0.636 55.480 56.100 0.025 0.000 0.885 380 R CB 1.464 31.768 30.300 0.007 0.000 1.254 380 R HN 0.213 nan 8.270 nan 0.000 0.465 381 E N 4.593 124.801 120.200 0.013 0.000 2.052 381 E HA 0.188 4.554 4.350 0.027 0.000 0.283 381 E C -0.744 175.855 176.600 -0.001 0.000 1.071 381 E CA -0.177 56.228 56.400 0.008 0.000 0.851 381 E CB 0.541 30.245 29.700 0.008 0.000 1.066 381 E HN 0.385 nan 8.360 nan 0.000 0.396 382 L N 2.703 123.920 121.223 -0.010 0.000 2.360 382 L HA 0.355 4.711 4.340 0.027 0.000 0.271 382 L C 1.183 178.051 176.870 -0.002 0.000 1.057 382 L CA -0.401 54.434 54.840 -0.010 0.000 0.803 382 L CB 1.577 43.618 42.059 -0.031 0.000 1.207 382 L HN 0.459 nan 8.230 nan 0.000 0.445 383 T N -1.700 112.857 114.554 0.005 0.000 3.115 383 T HA 0.091 4.457 4.350 0.027 0.000 0.256 383 T C 0.223 174.931 174.700 0.014 0.000 0.970 383 T CA 0.222 62.326 62.100 0.006 0.000 1.010 383 T CB 0.729 69.600 68.868 0.005 0.000 1.151 383 T HN 0.601 nan 8.240 nan 0.000 0.479 384 T N 3.059 117.625 114.554 0.020 0.000 2.879 384 T HA 0.689 5.055 4.350 0.027 0.000 0.290 384 T C -0.688 174.035 174.700 0.038 0.000 0.993 384 T CA -0.724 61.392 62.100 0.027 0.000 0.975 384 T CB 2.055 70.939 68.868 0.027 0.000 0.981 384 T HN 0.239 nan 8.240 nan 0.000 0.439 385 V N 0.982 120.925 119.914 0.049 0.000 2.914 385 V HA 0.863 5.000 4.120 0.027 0.000 0.314 385 V C -0.599 175.516 176.094 0.035 0.000 1.084 385 V CA -1.267 61.076 62.300 0.071 0.000 0.963 385 V CB 2.140 34.049 31.823 0.143 0.000 1.025 385 V HN 0.993 nan 8.190 nan 0.000 0.432 386 M N 2.904 122.500 119.600 -0.007 0.000 2.395 386 M HA 0.725 5.221 4.480 0.027 0.000 0.307 386 M C -1.050 175.212 176.300 -0.063 0.000 1.091 386 M CA -0.247 55.045 55.300 -0.013 0.000 0.919 386 M CB 2.174 34.791 32.600 0.028 0.000 1.662 386 M HN 0.934 nan 8.290 nan 0.000 0.440 387 S N 3.375 119.043 115.700 -0.052 0.000 2.605 387 S HA 0.573 5.059 4.470 0.027 0.000 0.308 387 S C -1.273 173.245 174.600 -0.137 0.000 1.113 387 S CA -0.754 57.391 58.200 -0.091 0.000 1.049 387 S CB 0.894 64.048 63.200 -0.077 0.000 1.001 387 S HN 0.841 nan 8.310 nan 0.000 0.480 388 N N 2.279 120.851 118.700 -0.215 0.000 2.430 388 N HA 0.491 5.247 4.740 0.027 0.000 0.292 388 N C -1.322 173.819 175.510 -0.615 0.000 1.051 388 N CA -0.314 52.453 53.050 -0.472 0.000 0.917 388 N CB 1.819 39.976 38.487 -0.551 0.000 1.164 388 N HN 0.455 nan 8.380 nan 0.000 0.484 389 S N 1.959 117.175 115.700 -0.806 0.000 2.789 389 S HA 0.464 4.950 4.470 0.027 0.000 0.286 389 S C -1.264 172.978 174.600 -0.596 0.000 1.153 389 S CA -0.581 57.294 58.200 -0.543 0.000 1.084 389 S CB 0.094 63.133 63.200 -0.269 0.000 1.036 389 S HN 0.277 nan 8.310 nan 0.000 0.484 390 F N 1.855 121.474 119.950 -0.551 0.000 2.366 390 F HA 0.617 5.159 4.527 0.025 0.000 0.366 390 F C 0.879 176.472 175.800 -0.344 0.000 1.096 390 F CA -1.122 56.603 58.000 -0.459 0.000 1.060 390 F CB 0.913 39.628 39.000 -0.475 0.000 1.282 390 F HN 0.581 nan 8.300 nan 0.000 0.450 391 G N 1.229 110.122 108.800 0.155 0.000 2.522 391 G HA2 0.483 4.459 3.960 0.027 0.000 0.304 391 G HA3 0.483 4.459 3.960 0.027 0.000 0.304 391 G C -0.682 174.476 174.900 0.431 0.000 1.210 391 G CA -0.515 44.776 45.100 0.318 0.000 0.960 391 G HN 0.172 nan 8.290 nan 0.000 0.497 392 F N -0.045 120.017 119.950 0.187 0.000 2.589 392 F HA 0.380 4.933 4.527 0.043 0.000 0.352 392 F C 1.683 177.554 175.800 0.120 0.000 1.168 392 F CA 0.867 58.965 58.000 0.164 0.000 1.353 392 F CB 0.752 39.864 39.000 0.186 0.000 1.116 392 F HN 0.875 nan 8.300 nan 0.000 0.608 393 G N 0.509 109.453 108.800 0.239 0.000 2.176 393 G HA2 0.023 4.000 3.960 0.027 0.000 0.253 393 G HA3 0.023 4.000 3.960 0.027 0.000 0.253 393 G C 0.877 175.840 174.900 0.105 0.000 0.979 393 G CA 0.308 45.498 45.100 0.151 0.000 0.641 393 G HN 1.922 nan 8.290 nan 0.000 0.530 394 G N -1.014 107.848 108.800 0.103 0.000 2.272 394 G HA2 0.115 4.091 3.960 0.027 0.000 0.280 394 G HA3 0.115 4.091 3.960 0.027 0.000 0.280 394 G C 0.332 175.282 174.900 0.084 0.000 1.067 394 G CA 1.395 46.532 45.100 0.062 0.000 0.902 394 G HN 2.093 nan 8.290 nan 0.000 0.500 395 T N 0.415 115.057 114.554 0.147 0.000 2.756 395 T HA 0.562 4.928 4.350 0.027 0.000 0.290 395 T C 0.141 175.003 174.700 0.270 0.000 0.985 395 T CA -0.579 61.640 62.100 0.197 0.000 0.955 395 T CB 0.202 69.206 68.868 0.226 0.000 0.930 395 T HN 0.362 nan 8.240 nan 0.000 0.451 396 N N 3.296 122.156 118.700 0.267 0.000 2.370 396 N HA 0.739 5.495 4.740 0.027 0.000 0.303 396 N C -1.114 174.552 175.510 0.261 0.000 1.103 396 N CA -0.759 52.494 53.050 0.337 0.000 0.848 396 N CB 2.140 40.789 38.487 0.270 0.000 1.235 396 N HN 0.737 nan 8.380 nan 0.000 0.496 397 A N 0.317 123.204 122.820 0.111 0.000 2.520 397 A HA 0.706 5.042 4.320 0.027 0.000 0.298 397 A C -0.621 176.944 177.584 -0.031 0.000 1.051 397 A CA -0.651 51.365 52.037 -0.035 0.000 0.690 397 A CB 1.623 20.341 19.000 -0.470 0.000 1.281 397 A HN 0.648 nan 8.150 nan 0.000 0.402 398 T N 0.320 114.906 114.554 0.053 0.000 2.956 398 T HA 0.698 5.064 4.350 0.027 0.000 0.312 398 T C -1.202 173.551 174.700 0.089 0.000 1.151 398 T CA -0.502 61.609 62.100 0.019 0.000 1.024 398 T CB 0.704 69.603 68.868 0.051 0.000 1.140 398 T HN 0.657 nan 8.240 nan 0.000 0.473 399 L N 2.790 124.035 121.223 0.037 0.000 2.362 399 L HA 0.818 5.174 4.340 0.027 0.000 0.271 399 L C -0.773 176.117 176.870 0.033 0.000 1.002 399 L CA -1.313 53.558 54.840 0.051 0.000 0.818 399 L CB 2.458 44.511 42.059 -0.011 0.000 1.298 399 L HN 0.523 nan 8.230 nan 0.000 0.420 400 V N 3.451 123.393 119.914 0.047 0.000 2.407 400 V HA 0.477 4.614 4.120 0.027 0.000 0.291 400 V C -0.171 175.941 176.094 0.030 0.000 1.018 400 V CA -0.306 62.018 62.300 0.041 0.000 0.842 400 V CB 1.665 33.520 31.823 0.053 0.000 0.996 400 V HN 0.697 nan 8.190 nan 0.000 0.426 401 M N 5.111 124.725 119.600 0.023 0.000 2.364 401 M HA 0.636 5.132 4.480 0.027 0.000 0.334 401 M C -0.381 175.932 176.300 0.023 0.000 1.107 401 M CA -0.239 55.071 55.300 0.017 0.000 0.988 401 M CB 2.107 34.712 32.600 0.009 0.000 1.673 401 M HN 0.542 nan 8.290 nan 0.000 0.441 402 R N 1.608 122.119 120.500 0.017 0.000 2.686 402 R HA 0.428 4.784 4.340 0.027 0.000 0.283 402 R C -1.045 175.258 176.300 0.005 0.000 0.978 402 R CA -0.800 55.309 56.100 0.015 0.000 0.897 402 R CB 1.657 31.967 30.300 0.016 0.000 1.192 402 R HN 0.574 nan 8.270 nan 0.000 0.457 403 K N 3.138 123.539 120.400 0.002 0.000 2.412 403 K HA 0.082 4.419 4.320 0.027 0.000 0.281 403 K C -0.159 176.431 176.600 -0.017 0.000 1.027 403 K CA -0.169 56.111 56.287 -0.012 0.000 0.989 403 K CB 0.652 33.144 32.500 -0.012 0.000 0.935 403 K HN 0.275 nan 8.250 nan 0.000 0.475 404 L N 0.000 121.204 121.223 -0.031 0.000 2.949 404 L HA 0.000 4.356 4.340 0.027 0.000 0.249 404 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 404 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 404 L HN 0.000 nan 8.230 nan 0.000 0.502