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 3c3b_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSNKLTLDK LDVKGKRVVM RVDFNVPMKN NQITNNQRIK AAVPSIKFCL DATA SEQUENCE DNGAKSVVLM SHLGRPDGVP MPDKYSLEPV AVELKSLLGK DVLFLKDCVG DATA SEQUENCE PEVEKACANP AAGSVILLEN LRFHVEEEGK GKDASGNKVK AEPAKIEAFR DATA SEQUENCE ASLSKLGDVY VNDAFGTAHR AHSSMVGVNL PQKAGGFLMK KELNYFAKAL DATA SEQUENCE ESPERPFLAI LGGAKVADKI QLINNMLDKV NEMIIGGGMA FTFLKVLNNM DATA SEQUENCE EIGTSLFDEE GAKIVKDLMS KAEKNGVKIT LPVDFVTADK FDENAKTGQA DATA SEQUENCE TVASGIPAGW MGLDCGPESS KKYAEAVTRA KQIVWNGPVG VFEWEAFARG DATA SEQUENCE TKALMDEVVK ATSRGCITII GGXXXXXXXX XXXXXDKVSH VSTGGGASLE DATA SEQUENCE LLEGKVLPGV DALSNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.622 174.600 0.036 0.000 1.055 1 S CA 0.000 58.222 58.200 0.037 0.000 1.107 1 S CB 0.000 63.219 63.200 0.031 0.000 0.593 2 L N 2.931 124.169 121.223 0.025 0.000 3.069 2 L HA 0.349 4.692 4.340 0.006 0.000 0.271 2 L C 2.183 179.062 176.870 0.014 0.000 1.201 2 L CA 0.940 55.794 54.840 0.024 0.000 1.015 2 L CB 0.288 42.363 42.059 0.027 0.000 1.371 2 L HN 0.957 nan 8.230 nan 0.000 0.574 3 S N -0.928 114.777 115.700 0.009 0.000 2.399 3 S HA -0.135 4.338 4.470 0.006 0.000 0.231 3 S C 1.582 176.187 174.600 0.009 0.000 1.022 3 S CA 1.664 59.867 58.200 0.005 0.000 0.983 3 S CB -0.273 62.928 63.200 0.002 0.000 0.803 3 S HN 0.448 nan 8.310 nan 0.000 0.480 4 N N 0.765 119.472 118.700 0.013 0.000 2.214 4 N HA 0.227 4.971 4.740 0.006 0.000 0.214 4 N C -0.837 174.685 175.510 0.019 0.000 1.132 4 N CA -0.081 52.978 53.050 0.014 0.000 0.856 4 N CB 0.233 38.728 38.487 0.014 0.000 1.020 4 N HN 0.150 nan 8.380 nan 0.000 0.509 5 K N 0.598 121.011 120.400 0.022 0.000 2.156 5 K HA 0.249 4.572 4.320 0.006 0.000 0.254 5 K C -0.767 175.849 176.600 0.027 0.000 0.950 5 K CA -1.046 55.258 56.287 0.028 0.000 0.849 5 K CB 1.883 34.404 32.500 0.035 0.000 1.100 5 K HN 0.037 nan 8.250 nan 0.000 0.434 6 L N 2.574 123.815 121.223 0.031 0.000 2.513 6 L HA 0.071 4.414 4.340 0.006 0.000 0.272 6 L C 0.022 176.907 176.870 0.025 0.000 1.187 6 L CA 0.863 55.721 54.840 0.030 0.000 0.895 6 L CB -0.031 42.050 42.059 0.037 0.000 1.147 6 L HN 0.759 nan 8.230 nan 0.000 0.483 7 T N 1.958 116.523 114.554 0.019 0.000 2.924 7 T HA 0.347 4.701 4.350 0.006 0.000 0.291 7 T C 0.772 175.464 174.700 -0.012 0.000 1.045 7 T CA -0.705 61.400 62.100 0.009 0.000 1.015 7 T CB 1.218 70.102 68.868 0.027 0.000 1.103 7 T HN 0.546 nan 8.240 nan 0.000 0.496 8 L N 1.552 122.725 121.223 -0.082 0.000 2.083 8 L HA -0.051 4.293 4.340 0.006 0.000 0.209 8 L C 2.322 179.075 176.870 -0.195 0.000 1.083 8 L CA 2.408 57.114 54.840 -0.224 0.000 0.752 8 L CB -1.140 40.527 42.059 -0.653 0.000 0.899 8 L HN 0.920 nan 8.230 nan 0.000 0.433 9 D N -0.992 119.405 120.400 -0.006 0.000 2.203 9 D HA -0.265 4.379 4.640 0.006 0.000 0.199 9 D C 1.039 177.385 176.300 0.076 0.000 0.997 9 D CA 1.336 55.322 54.000 -0.024 0.000 0.863 9 D CB -0.332 40.459 40.800 -0.014 0.000 0.928 9 D HN 0.340 nan 8.370 nan 0.000 0.458 10 K N -0.199 120.243 120.400 0.071 0.000 2.440 10 K HA 0.223 4.547 4.320 0.006 0.000 0.206 10 K C 0.174 176.839 176.600 0.108 0.000 1.025 10 K CA -0.604 55.739 56.287 0.094 0.000 1.135 10 K CB 0.482 33.015 32.500 0.056 0.000 0.856 10 K HN 0.202 nan 8.250 nan 0.000 0.502 11 L N 1.914 123.221 121.223 0.140 0.000 2.289 11 L HA 0.266 4.610 4.340 0.006 0.000 0.285 11 L C -0.540 176.422 176.870 0.153 0.000 1.049 11 L CA -0.438 54.475 54.840 0.121 0.000 0.804 11 L CB 1.114 43.229 42.059 0.095 0.000 1.195 11 L HN -0.052 nan 8.230 nan 0.000 0.428 12 D N 3.038 123.495 120.400 0.094 0.000 2.295 12 D HA 0.253 4.896 4.640 0.006 0.000 0.248 12 D C 0.575 176.903 176.300 0.046 0.000 1.154 12 D CA 0.025 54.066 54.000 0.069 0.000 0.857 12 D CB 1.201 42.027 40.800 0.044 0.000 1.117 12 D HN 0.371 nan 8.370 nan 0.000 0.468 13 V N 1.441 121.369 119.914 0.022 0.000 3.477 13 V HA 0.293 4.416 4.120 0.006 0.000 0.297 13 V C 0.860 176.937 176.094 -0.028 0.000 1.433 13 V CA -0.556 61.745 62.300 0.002 0.000 1.052 13 V CB -0.709 31.116 31.823 0.004 0.000 0.895 13 V HN 0.405 nan 8.190 nan 0.000 0.438 14 K N 1.862 122.239 120.400 -0.038 0.000 2.491 14 K HA 0.276 4.599 4.320 0.006 0.000 0.279 14 K C 1.372 177.958 176.600 -0.024 0.000 1.026 14 K CA 1.198 57.460 56.287 -0.041 0.000 1.070 14 K CB 0.038 32.515 32.500 -0.038 0.000 0.887 14 K HN 0.878 nan 8.250 nan 0.000 0.481 15 G N 3.285 112.070 108.800 -0.025 0.000 2.175 15 G HA2 -0.317 3.647 3.960 0.006 0.000 0.265 15 G HA3 -0.317 3.647 3.960 0.006 0.000 0.265 15 G C -0.256 174.637 174.900 -0.012 0.000 0.979 15 G CA 0.740 45.830 45.100 -0.016 0.000 0.663 15 G HN 0.607 nan 8.290 nan 0.000 0.533 16 K N -0.272 120.121 120.400 -0.012 0.000 2.156 16 K HA 0.571 4.895 4.320 0.006 0.000 0.250 16 K C 0.377 176.973 176.600 -0.006 0.000 0.955 16 K CA -0.932 55.352 56.287 -0.005 0.000 0.855 16 K CB 1.336 33.837 32.500 0.002 0.000 1.101 16 K HN 0.164 nan 8.250 nan 0.000 0.434 17 R N 1.098 121.596 120.500 -0.003 0.000 2.265 17 R HA 0.270 4.614 4.340 0.006 0.000 0.314 17 R C -0.692 175.608 176.300 -0.000 0.000 1.053 17 R CA -0.530 55.567 56.100 -0.004 0.000 0.931 17 R CB 0.976 31.273 30.300 -0.006 0.000 1.024 17 R HN 0.208 nan 8.270 nan 0.000 0.457 18 V N 4.867 124.778 119.914 -0.005 0.000 2.357 18 V HA 0.209 4.333 4.120 0.006 0.000 0.284 18 V C -0.102 175.982 176.094 -0.017 0.000 1.018 18 V CA -0.815 61.480 62.300 -0.009 0.000 0.841 18 V CB 1.668 33.480 31.823 -0.018 0.000 0.991 18 V HN 0.495 nan 8.190 nan 0.000 0.437 19 V N 4.195 124.108 119.914 -0.001 0.000 2.406 19 V HA 0.569 4.693 4.120 0.006 0.000 0.272 19 V C -0.112 175.935 176.094 -0.079 0.000 1.043 19 V CA -0.454 61.844 62.300 -0.003 0.000 0.915 19 V CB 1.167 33.037 31.823 0.079 0.000 0.988 19 V HN 0.906 nan 8.190 nan 0.000 0.466 20 M N 4.980 124.502 119.600 -0.129 0.000 2.134 20 M HA 0.503 4.987 4.480 0.006 0.000 0.310 20 M C -0.400 175.763 176.300 -0.230 0.000 0.966 20 M CA -0.678 54.477 55.300 -0.242 0.000 0.922 20 M CB 1.351 33.837 32.600 -0.190 0.000 1.537 20 M HN 0.660 nan 8.290 nan 0.000 0.424 21 R N 3.799 124.131 120.500 -0.280 0.000 2.370 21 R HA 0.391 4.734 4.340 0.006 0.000 0.309 21 R C -1.024 175.149 176.300 -0.212 0.000 1.059 21 R CA 0.139 56.140 56.100 -0.164 0.000 0.981 21 R CB 0.105 30.381 30.300 -0.040 0.000 0.972 21 R HN 0.644 nan 8.270 nan 0.000 0.437 22 V N -0.041 119.697 119.914 -0.294 0.000 3.113 22 V HA 0.450 4.573 4.120 0.006 0.000 0.316 22 V C -0.216 175.711 176.094 -0.278 0.000 1.125 22 V CA -1.130 60.945 62.300 -0.375 0.000 1.026 22 V CB 2.314 33.653 31.823 -0.807 0.000 1.080 22 V HN 0.537 nan 8.190 nan 0.000 0.444 23 D N 0.986 121.315 120.400 -0.119 0.000 2.473 23 D HA 0.373 5.016 4.640 0.006 0.000 0.226 23 D C -0.329 176.099 176.300 0.213 0.000 1.089 23 D CA -0.290 53.723 54.000 0.022 0.000 0.883 23 D CB 0.465 41.330 40.800 0.108 0.000 1.029 23 D HN 0.622 nan 8.370 nan 0.000 0.517 24 F N 2.103 122.018 119.950 -0.059 0.000 2.750 24 F HA 0.105 4.636 4.527 0.007 0.000 0.297 24 F C 1.177 176.913 175.800 -0.106 0.000 1.138 24 F CA -0.800 57.168 58.000 -0.054 0.000 1.346 24 F CB 0.325 39.308 39.000 -0.029 0.000 0.965 24 F HN 0.162 nan 8.300 nan 0.000 0.514 25 N N 2.435 121.133 118.700 -0.003 0.000 2.671 25 N HA 0.066 4.809 4.740 0.006 0.000 0.274 25 N C -0.479 175.033 175.510 0.004 0.000 1.188 25 N CA 0.018 52.997 53.050 -0.118 0.000 1.065 25 N CB 0.051 38.332 38.487 -0.344 0.000 1.415 25 N HN 0.102 nan 8.380 nan 0.000 0.511 26 V N 1.190 121.118 119.914 0.024 0.000 2.617 26 V HA 0.720 4.843 4.120 0.006 0.000 0.298 26 V C -2.154 173.961 176.094 0.035 0.000 1.048 26 V CA -2.257 60.057 62.300 0.023 0.000 0.964 26 V CB 0.951 32.768 31.823 -0.009 0.000 1.004 26 V HN 0.335 nan 8.190 nan 0.000 0.466 27 P HA 0.371 nan 4.420 nan 0.000 0.268 27 P C -0.679 176.640 177.300 0.032 0.000 1.204 27 P CA 0.157 63.280 63.100 0.037 0.000 0.768 27 P CB 0.448 32.163 31.700 0.025 0.000 0.842 28 M N 1.989 121.617 119.600 0.046 0.000 2.593 28 M HA 0.478 4.962 4.480 0.006 0.000 0.290 28 M C -0.303 176.015 176.300 0.029 0.000 1.244 28 M CA -0.716 54.605 55.300 0.034 0.000 0.857 28 M CB 3.434 36.062 32.600 0.046 0.000 1.738 28 M HN 0.199 nan 8.290 nan 0.000 0.461 29 K N 1.781 122.190 120.400 0.014 0.000 2.553 29 K HA 0.294 4.617 4.320 0.006 0.000 0.250 29 K C -1.019 175.581 176.600 -0.001 0.000 0.953 29 K CA -0.305 55.988 56.287 0.010 0.000 0.800 29 K CB 1.063 33.570 32.500 0.011 0.000 1.243 29 K HN 0.843 nan 8.250 nan 0.000 0.435 30 N N 2.901 121.597 118.700 -0.007 0.000 2.758 30 N HA -0.202 4.542 4.740 0.006 0.000 0.248 30 N C -0.531 174.969 175.510 -0.017 0.000 1.076 30 N CA 1.231 54.272 53.050 -0.014 0.000 0.696 30 N CB -1.170 37.311 38.487 -0.010 0.000 0.979 30 N HN 0.989 nan 8.380 nan 0.000 0.550 31 N N -0.991 117.698 118.700 -0.018 0.000 2.681 31 N HA -0.256 4.488 4.740 0.006 0.000 0.250 31 N C -0.658 174.840 175.510 -0.020 0.000 1.133 31 N CA 1.632 54.671 53.050 -0.018 0.000 0.732 31 N CB -0.337 38.136 38.487 -0.023 0.000 1.107 31 N HN 0.634 nan 8.380 nan 0.000 0.559 32 Q N -0.281 119.510 119.800 -0.016 0.000 2.312 32 Q HA 0.582 4.925 4.340 0.006 0.000 0.263 32 Q C -0.170 175.821 176.000 -0.016 0.000 0.995 32 Q CA -0.613 55.178 55.803 -0.020 0.000 0.853 32 Q CB 1.392 30.120 28.738 -0.017 0.000 1.300 32 Q HN 0.294 nan 8.270 nan 0.000 0.448 33 I N 1.803 122.357 120.570 -0.027 0.000 2.452 33 I HA 0.026 4.199 4.170 0.006 0.000 0.287 33 I C 1.207 177.312 176.117 -0.020 0.000 1.079 33 I CA 0.195 61.479 61.300 -0.027 0.000 1.387 33 I CB 0.921 38.892 38.000 -0.049 0.000 1.404 33 I HN 0.809 nan 8.210 nan 0.000 0.522 34 T N 0.868 115.416 114.554 -0.011 0.000 3.060 34 T HA 0.126 4.480 4.350 0.006 0.000 0.249 34 T C 0.474 175.170 174.700 -0.007 0.000 1.079 34 T CA -0.124 61.972 62.100 -0.008 0.000 1.013 34 T CB -0.103 68.762 68.868 -0.004 0.000 0.975 34 T HN 0.523 nan 8.240 nan 0.000 0.518 35 N N 1.756 120.450 118.700 -0.010 0.000 2.578 35 N HA 0.190 4.934 4.740 0.006 0.000 0.282 35 N C -0.949 174.547 175.510 -0.024 0.000 1.119 35 N CA -0.471 52.573 53.050 -0.010 0.000 0.948 35 N CB 1.440 39.928 38.487 0.002 0.000 1.546 35 N HN 0.183 nan 8.380 nan 0.000 0.525 36 N N 2.704 121.383 118.700 -0.036 0.000 2.251 36 N HA 0.003 4.746 4.740 0.006 0.000 0.217 36 N C 0.773 176.253 175.510 -0.050 0.000 1.124 36 N CA -0.031 52.982 53.050 -0.062 0.000 0.843 36 N CB 0.302 38.743 38.487 -0.076 0.000 1.024 36 N HN 0.638 nan 8.380 nan 0.000 0.501 37 Q N 1.170 120.957 119.800 -0.023 0.000 2.084 37 Q HA -0.032 4.312 4.340 0.006 0.000 0.202 37 Q C 1.445 177.456 176.000 0.018 0.000 0.978 37 Q CA 1.164 56.962 55.803 -0.008 0.000 0.844 37 Q CB 0.060 28.791 28.738 -0.011 0.000 0.898 37 Q HN 0.434 nan 8.270 nan 0.000 0.426 38 R N -0.199 120.323 120.500 0.036 0.000 2.105 38 R HA -0.107 4.236 4.340 0.006 0.000 0.239 38 R C 2.331 178.708 176.300 0.128 0.000 1.135 38 R CA 1.411 57.574 56.100 0.106 0.000 0.967 38 R CB -0.180 30.200 30.300 0.133 0.000 0.861 38 R HN 0.345 nan 8.270 nan 0.000 0.442 39 I N 0.475 121.012 120.570 -0.054 0.000 2.277 39 I HA -0.221 3.953 4.170 0.006 0.000 0.243 39 I C 2.075 178.157 176.117 -0.058 0.000 1.094 39 I CA 1.165 62.299 61.300 -0.278 0.000 1.393 39 I CB -0.256 37.419 38.000 -0.541 0.000 1.078 39 I HN 0.039 nan 8.210 nan 0.000 0.417 40 K N 1.304 121.685 120.400 -0.033 0.000 2.103 40 K HA -0.168 4.155 4.320 0.006 0.000 0.207 40 K C 2.250 178.890 176.600 0.067 0.000 1.048 40 K CA 1.616 57.911 56.287 0.013 0.000 0.930 40 K CB -0.335 32.169 32.500 0.005 0.000 0.716 40 K HN 0.328 nan 8.250 nan 0.000 0.444 41 A N 1.383 124.256 122.820 0.089 0.000 2.019 41 A HA -0.097 4.227 4.320 0.006 0.000 0.219 41 A C 2.265 179.943 177.584 0.156 0.000 1.164 41 A CA 1.763 53.871 52.037 0.119 0.000 0.644 41 A CB -0.453 18.621 19.000 0.124 0.000 0.805 41 A HN 0.348 nan 8.150 nan 0.000 0.449 42 A N -0.779 122.165 122.820 0.207 0.000 2.123 42 A HA 0.221 4.545 4.320 0.006 0.000 0.214 42 A C 2.040 179.729 177.584 0.175 0.000 1.152 42 A CA 1.065 53.234 52.037 0.220 0.000 0.728 42 A CB -0.540 18.695 19.000 0.391 0.000 0.814 42 A HN 0.295 nan 8.150 nan 0.000 0.464 43 V N 0.793 120.801 119.914 0.157 0.000 2.332 43 V HA -0.189 3.935 4.120 0.006 0.000 0.248 43 V C -0.126 176.056 176.094 0.147 0.000 1.055 43 V CA 2.635 65.014 62.300 0.133 0.000 1.038 43 V CB -1.401 30.480 31.823 0.097 0.000 0.651 43 V HN 0.370 nan 8.190 nan 0.000 0.450 44 P HA -0.088 nan 4.420 nan 0.000 0.217 44 P C 2.049 179.536 177.300 0.312 0.000 1.150 44 P CA 1.626 64.877 63.100 0.252 0.000 0.832 44 P CB -0.069 31.793 31.700 0.270 0.000 0.787 45 S N -0.817 114.976 115.700 0.155 0.000 2.368 45 S HA -0.125 4.348 4.470 0.006 0.000 0.225 45 S C 1.856 176.463 174.600 0.012 0.000 1.030 45 S CA 1.087 59.214 58.200 -0.121 0.000 0.999 45 S CB -1.071 62.006 63.200 -0.204 0.000 0.844 45 S HN 0.101 nan 8.310 nan 0.000 0.459 46 I N 1.316 121.925 120.570 0.065 0.000 2.127 46 I HA -0.234 3.940 4.170 0.006 0.000 0.241 46 I C 2.478 178.653 176.117 0.097 0.000 1.075 46 I CA 1.301 62.645 61.300 0.075 0.000 1.334 46 I CB -0.304 37.753 38.000 0.094 0.000 1.040 46 I HN 0.196 nan 8.210 nan 0.000 0.405 47 K N 0.206 120.684 120.400 0.130 0.000 2.057 47 K HA -0.203 4.120 4.320 0.006 0.000 0.207 47 K C 2.170 178.861 176.600 0.153 0.000 1.049 47 K CA 1.595 57.956 56.287 0.125 0.000 0.931 47 K CB -0.333 32.245 32.500 0.131 0.000 0.714 47 K HN 0.195 nan 8.250 nan 0.000 0.440 48 F N 1.466 121.474 119.950 0.097 0.000 2.126 48 F HA -0.320 4.224 4.527 0.028 0.000 0.299 48 F C 2.204 178.030 175.800 0.043 0.000 1.096 48 F CA 1.390 59.463 58.000 0.122 0.000 1.255 48 F CB -0.378 38.776 39.000 0.257 0.000 0.997 48 F HN -0.000 nan 8.300 nan 0.000 0.479 49 C N 0.716 120.068 119.300 0.088 0.000 2.432 49 C HA -0.141 4.323 4.460 0.006 0.000 0.277 49 C C 2.793 177.722 174.990 -0.101 0.000 1.249 49 C CA 1.101 60.095 59.018 -0.041 0.000 1.725 49 C CB -1.379 26.378 27.740 0.028 0.000 2.028 49 C HN 0.536 nan 8.230 nan 0.000 0.477 50 L N 0.558 121.755 121.223 -0.043 0.000 2.046 50 L HA -0.156 4.188 4.340 0.006 0.000 0.208 50 L C 2.172 178.998 176.870 -0.073 0.000 1.077 50 L CA 1.484 56.301 54.840 -0.038 0.000 0.747 50 L CB -0.706 41.353 42.059 -0.000 0.000 0.896 50 L HN 0.311 nan 8.230 nan 0.000 0.432 51 D N -0.366 119.974 120.400 -0.100 0.000 2.194 51 D HA -0.099 4.545 4.640 0.006 0.000 0.204 51 D C 1.517 177.713 176.300 -0.172 0.000 0.964 51 D CA 0.855 54.791 54.000 -0.106 0.000 0.846 51 D CB -0.157 40.602 40.800 -0.069 0.000 0.962 51 D HN 0.291 nan 8.370 nan 0.000 0.490 52 N N 0.182 118.696 118.700 -0.309 0.000 2.362 52 N HA 0.084 4.828 4.740 0.006 0.000 0.204 52 N C 0.731 176.131 175.510 -0.183 0.000 1.166 52 N CA 0.464 53.328 53.050 -0.310 0.000 0.831 52 N CB 0.955 39.089 38.487 -0.589 0.000 1.008 52 N HN 0.123 nan 8.380 nan 0.000 0.472 53 G N 0.874 109.597 108.800 -0.128 0.000 2.182 53 G HA2 -0.270 3.693 3.960 0.006 0.000 0.248 53 G HA3 -0.270 3.693 3.960 0.006 0.000 0.248 53 G C 0.263 175.126 174.900 -0.062 0.000 1.042 53 G CA 0.097 45.151 45.100 -0.077 0.000 0.775 53 G HN 0.527 nan 8.290 nan 0.000 0.501 54 A N -0.271 122.509 122.820 -0.068 0.000 2.531 54 A HA 0.550 4.874 4.320 0.006 0.000 0.236 54 A C 1.501 179.068 177.584 -0.027 0.000 1.062 54 A CA 1.352 53.364 52.037 -0.042 0.000 0.760 54 A CB 0.329 19.308 19.000 -0.035 0.000 0.995 54 A HN 0.705 nan 8.150 nan 0.000 0.501 55 K N 0.609 120.998 120.400 -0.019 0.000 2.057 55 K HA -0.084 4.239 4.320 0.006 0.000 0.207 55 K C 0.460 177.055 176.600 -0.008 0.000 1.049 55 K CA 1.636 57.915 56.287 -0.013 0.000 0.931 55 K CB -0.123 32.371 32.500 -0.010 0.000 0.714 55 K HN 0.957 nan 8.250 nan 0.000 0.440 56 S N -1.556 114.140 115.700 -0.008 0.000 2.565 56 S HA 0.461 4.935 4.470 0.006 0.000 0.269 56 S C -1.142 173.456 174.600 -0.004 0.000 1.153 56 S CA -1.177 57.021 58.200 -0.003 0.000 0.835 56 S CB 2.290 65.489 63.200 -0.003 0.000 1.122 56 S HN -0.137 nan 8.310 nan 0.000 0.462 57 V N 1.639 121.555 119.914 0.003 0.000 2.443 57 V HA 0.537 4.661 4.120 0.006 0.000 0.293 57 V C -0.794 175.302 176.094 0.003 0.000 1.021 57 V CA -0.622 61.677 62.300 -0.001 0.000 0.848 57 V CB 1.544 33.371 31.823 0.006 0.000 0.998 57 V HN 0.837 nan 8.190 nan 0.000 0.424 58 V N 6.744 126.651 119.914 -0.011 0.000 2.350 58 V HA 0.481 4.605 4.120 0.006 0.000 0.276 58 V C -0.140 175.935 176.094 -0.032 0.000 1.028 58 V CA -0.378 61.914 62.300 -0.014 0.000 0.860 58 V CB 1.437 33.246 31.823 -0.023 0.000 0.990 58 V HN 0.637 nan 8.190 nan 0.000 0.453 59 L N 6.797 128.008 121.223 -0.021 0.000 2.307 59 L HA 0.747 5.090 4.340 0.006 0.000 0.284 59 L C -0.121 176.703 176.870 -0.077 0.000 1.023 59 L CA -0.378 54.415 54.840 -0.078 0.000 0.810 59 L CB 1.547 43.584 42.059 -0.035 0.000 1.231 59 L HN 0.688 nan 8.230 nan 0.000 0.423 60 M N 1.609 121.130 119.600 -0.132 0.000 2.501 60 M HA 0.837 5.321 4.480 0.006 0.000 0.293 60 M C -0.808 175.429 176.300 -0.104 0.000 1.192 60 M CA -0.476 54.779 55.300 -0.075 0.000 0.886 60 M CB 2.373 34.951 32.600 -0.037 0.000 1.710 60 M HN 0.450 nan 8.290 nan 0.000 0.457 61 S N 0.023 115.703 115.700 -0.035 0.000 2.611 61 S HA 0.556 5.030 4.470 0.006 0.000 0.268 61 S C -1.541 173.100 174.600 0.068 0.000 1.156 61 S CA -0.793 57.394 58.200 -0.021 0.000 0.817 61 S CB 1.465 64.589 63.200 -0.127 0.000 1.122 61 S HN 1.055 nan 8.310 nan 0.000 0.466 62 H N 1.524 120.608 119.070 0.024 0.000 2.523 62 H HA 0.866 5.425 4.556 0.005 0.000 0.345 62 H C -1.203 174.148 175.328 0.038 0.000 1.261 62 H CA -0.854 55.203 56.048 0.015 0.000 1.343 62 H CB 1.152 30.931 29.762 0.028 0.000 1.650 62 H HN 0.524 nan 8.280 nan 0.000 0.591 63 L N 0.457 121.636 121.223 -0.073 0.000 2.505 63 L HA 0.458 4.802 4.340 0.006 0.000 0.266 63 L C 0.500 177.371 176.870 0.002 0.000 0.954 63 L CA 0.947 55.751 54.840 -0.060 0.000 0.852 63 L CB 1.580 43.678 42.059 0.064 0.000 1.282 63 L HN 1.234 nan 8.230 nan 0.000 0.403 64 G N 4.096 112.893 108.800 -0.006 0.000 2.578 64 G HA2 -0.267 3.696 3.960 0.006 0.000 0.275 64 G HA3 -0.267 3.696 3.960 0.006 0.000 0.275 64 G C -0.069 174.691 174.900 -0.233 0.000 1.271 64 G CA 0.303 45.289 45.100 -0.190 0.000 0.941 64 G HN 0.773 nan 8.290 nan 0.000 0.564 65 R N 0.915 121.104 120.500 -0.519 0.000 2.644 65 R HA 0.298 4.641 4.340 0.006 0.000 0.271 65 R C -1.803 174.323 176.300 -0.290 0.000 1.687 65 R CA -0.959 54.980 56.100 -0.270 0.000 1.655 65 R CB 1.830 32.063 30.300 -0.112 0.000 1.285 65 R HN 0.402 nan 8.270 nan 0.000 0.643 66 P HA -0.058 nan 4.420 nan 0.000 0.237 66 P C -0.637 176.681 177.300 0.031 0.000 1.178 66 P CA 0.503 63.614 63.100 0.019 0.000 0.766 66 P CB 0.280 32.138 31.700 0.263 0.000 0.876 67 D N -0.468 119.925 120.400 -0.011 0.000 2.723 67 D HA -0.150 4.494 4.640 0.006 0.000 0.236 67 D C 1.152 177.435 176.300 -0.028 0.000 1.138 67 D CA 1.606 55.589 54.000 -0.028 0.000 0.676 67 D CB -2.005 38.781 40.800 -0.022 0.000 1.069 67 D HN 0.423 nan 8.370 nan 0.000 0.430 68 G N -2.116 106.677 108.800 -0.012 0.000 2.143 68 G HA2 -0.249 3.715 3.960 0.006 0.000 0.248 68 G HA3 -0.249 3.715 3.960 0.006 0.000 0.248 68 G C 0.250 175.125 174.900 -0.041 0.000 0.991 68 G CA 0.288 45.368 45.100 -0.033 0.000 0.689 68 G HN 0.627 nan 8.290 nan 0.000 0.522 69 V N 0.912 120.808 119.914 -0.030 0.000 2.555 69 V HA 0.581 4.705 4.120 0.006 0.000 0.302 69 V C -2.151 173.814 176.094 -0.216 0.000 1.038 69 V CA -1.942 60.300 62.300 -0.097 0.000 0.887 69 V CB 2.341 34.117 31.823 -0.079 0.000 0.991 69 V HN 0.071 nan 8.190 nan 0.000 0.434 70 P HA 0.367 nan 4.420 nan 0.000 0.276 70 P C -0.488 176.314 177.300 -0.829 0.000 1.264 70 P CA 0.091 62.735 63.100 -0.760 0.000 0.769 70 P CB 0.253 31.727 31.700 -0.376 0.000 0.840 71 M N 5.972 124.756 119.600 -1.360 0.000 3.003 71 M HA 0.216 4.700 4.480 0.006 0.000 0.221 71 M C -1.690 174.391 176.300 -0.365 0.000 1.126 71 M CA -1.528 53.438 55.300 -0.557 0.000 0.778 71 M CB 1.758 34.292 32.600 -0.110 0.000 1.380 71 M HN 0.172 nan 8.290 nan 0.000 0.508 72 P HA -0.096 nan 4.420 nan 0.000 0.226 72 P C 0.539 177.893 177.300 0.090 0.000 1.153 72 P CA 1.233 64.410 63.100 0.129 0.000 0.777 72 P CB 0.258 32.052 31.700 0.156 0.000 0.794 73 D N -0.299 120.092 120.400 -0.015 0.000 2.277 73 D HA -0.079 4.564 4.640 0.006 0.000 0.208 73 D C 2.019 178.275 176.300 -0.075 0.000 0.962 73 D CA 0.969 54.950 54.000 -0.031 0.000 0.865 73 D CB 0.070 40.838 40.800 -0.053 0.000 0.939 73 D HN 0.100 nan 8.370 nan 0.000 0.510 74 K N -1.597 118.719 120.400 -0.140 0.000 2.367 74 K HA 0.089 4.413 4.320 0.006 0.000 0.198 74 K C 0.021 176.417 176.600 -0.339 0.000 1.132 74 K CA 0.174 56.244 56.287 -0.362 0.000 0.941 74 K CB 0.426 32.515 32.500 -0.685 0.000 1.052 74 K HN 0.081 nan 8.250 nan 0.000 0.507 75 Y N 0.624 121.050 120.300 0.209 0.000 2.634 75 Y HA 0.333 4.887 4.550 0.007 0.000 0.292 75 Y C -0.263 175.863 175.900 0.375 0.000 0.996 75 Y CA -0.850 57.414 58.100 0.274 0.000 1.165 75 Y CB 1.303 39.965 38.460 0.337 0.000 1.194 75 Y HN -0.106 nan 8.280 nan 0.000 0.585 76 S N 0.618 116.572 115.700 0.423 0.000 2.564 76 S HA 0.193 4.667 4.470 0.006 0.000 0.278 76 S C 1.001 175.698 174.600 0.163 0.000 1.333 76 S CA -0.332 58.081 58.200 0.356 0.000 1.048 76 S CB 0.616 63.985 63.200 0.281 0.000 0.900 76 S HN 0.624 nan 8.310 nan 0.000 0.505 77 L N 3.798 125.111 121.223 0.148 0.000 2.599 77 L HA 0.096 4.439 4.340 0.006 0.000 0.230 77 L C 2.328 178.959 176.870 -0.397 0.000 1.141 77 L CA 0.337 55.191 54.840 0.023 0.000 0.877 77 L CB -0.339 41.852 42.059 0.220 0.000 1.009 77 L HN 0.814 nan 8.230 nan 0.000 0.447 78 E N 1.270 121.034 120.200 -0.726 0.000 2.070 78 E HA -0.237 4.117 4.350 0.006 0.000 0.197 78 E C -0.604 175.682 176.600 -0.524 0.000 1.004 78 E CA 1.497 57.215 56.400 -1.138 0.000 0.805 78 E CB -0.458 28.791 29.700 -0.751 0.000 0.744 78 E HN 0.336 nan 8.360 nan 0.000 0.451 79 P HA -0.140 nan 4.420 nan 0.000 0.218 79 P C 1.360 178.555 177.300 -0.174 0.000 1.148 79 P CA 0.945 63.940 63.100 -0.176 0.000 0.822 79 P CB 0.086 31.722 31.700 -0.106 0.000 0.784 80 V N 0.213 120.016 119.914 -0.184 0.000 2.343 80 V HA -0.261 3.862 4.120 0.006 0.000 0.247 80 V C 2.469 178.462 176.094 -0.170 0.000 1.051 80 V CA 2.146 64.335 62.300 -0.185 0.000 1.036 80 V CB -1.733 30.009 31.823 -0.134 0.000 0.654 80 V HN 0.116 nan 8.190 nan 0.000 0.451 81 A N 0.025 122.748 122.820 -0.162 0.000 1.883 81 A HA -0.189 4.135 4.320 0.006 0.000 0.217 81 A C 2.414 179.954 177.584 -0.073 0.000 1.186 81 A CA 2.300 54.296 52.037 -0.069 0.000 0.624 81 A CB -0.773 18.183 19.000 -0.073 0.000 0.822 81 A HN 0.339 nan 8.150 nan 0.000 0.444 82 V N -0.065 119.783 119.914 -0.110 0.000 2.233 82 V HA -0.293 3.830 4.120 0.006 0.000 0.247 82 V C 2.612 178.662 176.094 -0.072 0.000 1.050 82 V CA 2.570 64.824 62.300 -0.077 0.000 1.010 82 V CB -0.866 30.910 31.823 -0.080 0.000 0.637 82 V HN 0.713 nan 8.190 nan 0.000 0.444 83 E N 0.161 120.302 120.200 -0.099 0.000 2.070 83 E HA -0.257 4.097 4.350 0.006 0.000 0.197 83 E C 1.951 178.486 176.600 -0.108 0.000 1.004 83 E CA 1.652 57.989 56.400 -0.106 0.000 0.805 83 E CB -0.556 29.058 29.700 -0.143 0.000 0.744 83 E HN 0.398 nan 8.360 nan 0.000 0.451 84 L N 1.148 122.289 121.223 -0.135 0.000 2.042 84 L HA -0.172 4.172 4.340 0.006 0.000 0.210 84 L C 2.273 179.122 176.870 -0.035 0.000 1.076 84 L CA 2.381 57.157 54.840 -0.107 0.000 0.749 84 L CB -0.693 41.312 42.059 -0.089 0.000 0.893 84 L HN 0.161 nan 8.230 nan 0.000 0.432 85 K N -0.741 119.646 120.400 -0.022 0.000 2.074 85 K HA -0.206 4.117 4.320 0.006 0.000 0.209 85 K C 2.080 178.676 176.600 -0.006 0.000 1.048 85 K CA 1.940 58.226 56.287 -0.002 0.000 0.926 85 K CB -0.294 32.207 32.500 0.002 0.000 0.713 85 K HN 0.596 nan 8.250 nan 0.000 0.444 86 S N 0.495 116.183 115.700 -0.020 0.000 2.414 86 S HA -0.041 4.433 4.470 0.006 0.000 0.227 86 S C 2.009 176.601 174.600 -0.013 0.000 1.022 86 S CA 0.698 58.888 58.200 -0.016 0.000 0.958 86 S CB -0.447 62.740 63.200 -0.022 0.000 0.797 86 S HN 0.335 nan 8.310 nan 0.000 0.493 87 L N 0.317 121.527 121.223 -0.022 0.000 2.141 87 L HA 0.096 4.440 4.340 0.006 0.000 0.209 87 L C 2.447 179.321 176.870 0.007 0.000 1.094 87 L CA 1.014 55.847 54.840 -0.012 0.000 0.763 87 L CB -0.443 41.600 42.059 -0.027 0.000 0.908 87 L HN 0.317 nan 8.230 nan 0.000 0.437 88 L N -0.979 120.252 121.223 0.013 0.000 2.408 88 L HA 0.183 4.527 4.340 0.006 0.000 0.215 88 L C 1.389 178.273 176.870 0.024 0.000 1.081 88 L CA 0.606 55.462 54.840 0.027 0.000 0.840 88 L CB -0.123 41.958 42.059 0.037 0.000 1.002 88 L HN 0.457 nan 8.230 nan 0.000 0.468 89 G N 1.347 110.157 108.800 0.016 0.000 2.176 89 G HA2 -0.262 3.702 3.960 0.006 0.000 0.252 89 G HA3 -0.262 3.702 3.960 0.006 0.000 0.252 89 G C 0.089 175.000 174.900 0.018 0.000 1.024 89 G CA 0.213 45.322 45.100 0.015 0.000 0.755 89 G HN 0.288 nan 8.290 nan 0.000 0.507 90 K N -0.022 120.390 120.400 0.021 0.000 2.464 90 K HA 0.297 4.620 4.320 0.006 0.000 0.253 90 K C -0.794 175.822 176.600 0.028 0.000 0.933 90 K CA -1.009 55.293 56.287 0.025 0.000 0.801 90 K CB 1.464 33.982 32.500 0.030 0.000 1.271 90 K HN 0.070 nan 8.250 nan 0.000 0.430 91 D N 1.368 121.785 120.400 0.028 0.000 2.506 91 D HA 0.030 4.674 4.640 0.006 0.000 0.234 91 D C -0.482 175.846 176.300 0.047 0.000 1.143 91 D CA 0.399 54.419 54.000 0.034 0.000 0.871 91 D CB 0.826 41.645 40.800 0.033 0.000 1.190 91 D HN 0.007 nan 8.370 nan 0.000 0.459 92 V N 3.288 123.237 119.914 0.059 0.000 2.483 92 V HA 0.141 4.265 4.120 0.006 0.000 0.297 92 V C -0.230 175.929 176.094 0.109 0.000 1.027 92 V CA -0.946 61.405 62.300 0.085 0.000 0.855 92 V CB 1.803 33.681 31.823 0.092 0.000 0.995 92 V HN 0.311 nan 8.190 nan 0.000 0.424 93 L N 6.189 127.476 121.223 0.106 0.000 2.315 93 L HA 0.468 4.811 4.340 0.006 0.000 0.283 93 L C -0.659 176.314 176.870 0.171 0.000 1.089 93 L CA 0.316 55.223 54.840 0.112 0.000 0.833 93 L CB 0.246 42.344 42.059 0.064 0.000 1.170 93 L HN 0.558 nan 8.230 nan 0.000 0.442 94 F N 5.940 125.913 119.950 0.038 0.000 2.404 94 F HA 0.550 5.080 4.527 0.005 0.000 0.345 94 F C -0.835 174.993 175.800 0.045 0.000 1.110 94 F CA -0.635 57.392 58.000 0.045 0.000 1.130 94 F CB 0.753 39.782 39.000 0.048 0.000 1.129 94 F HN 0.338 nan 8.300 nan 0.000 0.500 95 L N 7.043 127.831 121.223 -0.725 0.000 2.322 95 L HA 0.364 4.707 4.340 0.006 0.000 0.281 95 L C 0.749 177.142 176.870 -0.795 0.000 1.014 95 L CA -0.888 53.640 54.840 -0.521 0.000 0.815 95 L CB 1.923 43.819 42.059 -0.272 0.000 1.247 95 L HN 0.659 nan 8.230 nan 0.000 0.421 96 K N 0.982 121.134 120.400 -0.413 0.000 2.551 96 K HA 0.031 4.355 4.320 0.006 0.000 0.192 96 K C -0.330 176.237 176.600 -0.055 0.000 1.027 96 K CA 0.375 56.532 56.287 -0.216 0.000 1.059 96 K CB 0.012 32.511 32.500 -0.003 0.000 0.831 96 K HN 0.506 nan 8.250 nan 0.000 0.508 97 D N -1.661 118.689 120.400 -0.084 0.000 2.744 97 D HA 0.155 4.799 4.640 0.006 0.000 0.304 97 D C -0.006 176.293 176.300 -0.001 0.000 1.179 97 D CA -0.581 53.457 54.000 0.064 0.000 1.024 97 D CB 1.452 42.329 40.800 0.128 0.000 1.453 97 D HN 0.060 nan 8.370 nan 0.000 0.529 98 C N -0.439 118.903 119.300 0.071 0.000 3.757 98 C HA 0.657 5.120 4.460 0.006 0.000 0.358 98 C C 0.397 175.285 174.990 -0.170 0.000 1.484 98 C CA 0.098 59.087 59.018 -0.048 0.000 1.862 98 C CB -0.811 26.927 27.740 -0.003 0.000 2.654 98 C HN 0.363 nan 8.230 nan 0.000 0.699 99 V N -1.799 118.025 119.914 -0.151 0.000 3.165 99 V HA 1.031 5.155 4.120 0.006 0.000 0.309 99 V C 0.168 176.229 176.094 -0.055 0.000 1.267 99 V CA 0.003 62.182 62.300 -0.201 0.000 1.067 99 V CB 0.585 32.197 31.823 -0.352 0.000 1.082 99 V HN 1.845 nan 8.190 nan 0.000 0.451 100 G N 0.285 109.055 108.800 -0.049 0.000 2.661 100 G HA2 0.024 3.988 3.960 0.006 0.000 0.685 100 G HA3 0.024 3.988 3.960 0.006 0.000 0.685 100 G C -2.281 172.612 174.900 -0.012 0.000 1.298 100 G CA -0.046 45.056 45.100 0.002 0.000 0.855 100 G HN 0.754 nan 8.290 nan 0.000 0.560 101 P HA -0.031 nan 4.420 nan 0.000 0.215 101 P C 1.632 178.927 177.300 -0.009 0.000 1.157 101 P CA 2.009 65.106 63.100 -0.005 0.000 0.868 101 P CB 0.015 31.718 31.700 0.004 0.000 0.788 102 E N -0.780 119.419 120.200 -0.003 0.000 2.077 102 E HA -0.104 4.249 4.350 0.006 0.000 0.193 102 E C 1.991 178.578 176.600 -0.021 0.000 0.989 102 E CA 0.975 57.370 56.400 -0.008 0.000 0.800 102 E CB -0.645 29.054 29.700 -0.002 0.000 0.746 102 E HN 0.038 nan 8.360 nan 0.000 0.452 103 V N 1.691 121.588 119.914 -0.028 0.000 2.358 103 V HA -0.248 3.876 4.120 0.006 0.000 0.246 103 V C 2.046 178.111 176.094 -0.049 0.000 1.047 103 V CA 1.887 64.158 62.300 -0.048 0.000 1.035 103 V CB -0.469 31.317 31.823 -0.063 0.000 0.658 103 V HN 0.232 nan 8.190 nan 0.000 0.452 104 E N 0.049 120.221 120.200 -0.047 0.000 2.077 104 E HA -0.281 4.073 4.350 0.006 0.000 0.193 104 E C 2.279 178.860 176.600 -0.032 0.000 0.989 104 E CA 1.427 57.800 56.400 -0.045 0.000 0.800 104 E CB -0.189 29.484 29.700 -0.045 0.000 0.746 104 E HN 0.518 nan 8.360 nan 0.000 0.452 105 K N 0.784 121.169 120.400 -0.024 0.000 2.057 105 K HA -0.137 4.186 4.320 0.006 0.000 0.207 105 K C 2.099 178.688 176.600 -0.017 0.000 1.049 105 K CA 1.196 57.472 56.287 -0.018 0.000 0.931 105 K CB -0.086 32.407 32.500 -0.012 0.000 0.714 105 K HN 0.085 nan 8.250 nan 0.000 0.440 106 A N 0.186 122.993 122.820 -0.021 0.000 2.015 106 A HA -0.111 4.213 4.320 0.006 0.000 0.219 106 A C 2.027 179.599 177.584 -0.019 0.000 1.163 106 A CA 1.353 53.378 52.037 -0.019 0.000 0.646 106 A CB -0.431 18.553 19.000 -0.025 0.000 0.806 106 A HN 0.535 nan 8.150 nan 0.000 0.448 107 C N -1.210 118.075 119.300 -0.026 0.000 2.791 107 C HA 0.470 4.933 4.460 0.006 0.000 0.270 107 C C 2.866 177.844 174.990 -0.021 0.000 1.257 107 C CA -0.256 58.747 59.018 -0.024 0.000 1.699 107 C CB -1.012 26.707 27.740 -0.034 0.000 1.904 107 C HN 0.699 nan 8.230 nan 0.000 0.603 108 A N 1.268 124.076 122.820 -0.019 0.000 1.902 108 A HA -0.106 4.218 4.320 0.006 0.000 0.217 108 A C 1.190 178.767 177.584 -0.013 0.000 1.181 108 A CA 1.895 53.922 52.037 -0.017 0.000 0.623 108 A CB -0.216 18.775 19.000 -0.016 0.000 0.818 108 A HN 0.551 nan 8.150 nan 0.000 0.443 109 N N -0.831 117.863 118.700 -0.010 0.000 2.732 109 N HA 0.298 5.041 4.740 0.006 0.000 0.230 109 N C -3.252 172.255 175.510 -0.005 0.000 1.487 109 N CA -1.139 51.907 53.050 -0.007 0.000 0.765 109 N CB 0.475 38.959 38.487 -0.007 0.000 1.384 109 N HN 0.028 nan 8.380 nan 0.000 0.530 110 P HA 0.344 nan 4.420 nan 0.000 0.274 110 P C -0.466 176.834 177.300 -0.001 0.000 1.246 110 P CA -0.556 62.543 63.100 -0.002 0.000 0.795 110 P CB 0.545 32.244 31.700 -0.001 0.000 1.006 111 A N 1.404 124.226 122.820 0.002 0.000 2.587 111 A HA 0.348 4.672 4.320 0.006 0.000 0.233 111 A C 0.686 178.271 177.584 0.001 0.000 1.049 111 A CA 0.205 52.243 52.037 0.002 0.000 0.754 111 A CB -0.867 18.137 19.000 0.005 0.000 0.977 111 A HN 0.668 nan 8.150 nan 0.000 0.509 112 A N 1.804 124.623 122.820 -0.001 0.000 2.565 112 A HA 0.457 4.781 4.320 0.006 0.000 0.237 112 A C 1.741 179.324 177.584 -0.002 0.000 1.053 112 A CA 0.936 52.971 52.037 -0.004 0.000 0.755 112 A CB -0.805 18.191 19.000 -0.006 0.000 0.980 112 A HN 2.833 nan 8.150 nan 0.000 0.506 113 G N 1.994 110.791 108.800 -0.004 0.000 2.148 113 G HA2 -0.215 3.748 3.960 0.006 0.000 0.254 113 G HA3 -0.215 3.748 3.960 0.006 0.000 0.254 113 G C 0.487 175.392 174.900 0.007 0.000 0.981 113 G CA 0.450 45.549 45.100 -0.002 0.000 0.670 113 G HN 1.210 nan 8.290 nan 0.000 0.528 114 S N -0.857 114.849 115.700 0.009 0.000 2.562 114 S HA 0.455 4.928 4.470 0.006 0.000 0.281 114 S C 0.481 175.095 174.600 0.023 0.000 1.333 114 S CA 0.061 58.271 58.200 0.016 0.000 1.052 114 S CB 1.875 65.082 63.200 0.013 0.000 0.884 114 S HN 0.730 nan 8.310 nan 0.000 0.506 115 V N 4.737 124.672 119.914 0.036 0.000 2.444 115 V HA 0.492 4.616 4.120 0.006 0.000 0.294 115 V C -0.350 175.781 176.094 0.062 0.000 1.022 115 V CA -0.470 61.860 62.300 0.050 0.000 0.850 115 V CB 1.202 33.062 31.823 0.063 0.000 0.992 115 V HN 0.719 nan 8.190 nan 0.000 0.426 116 I N 5.547 126.152 120.570 0.059 0.000 2.465 116 I HA 0.497 4.671 4.170 0.006 0.000 0.291 116 I C -1.023 175.146 176.117 0.087 0.000 1.014 116 I CA -0.792 60.545 61.300 0.062 0.000 1.093 116 I CB 2.101 40.114 38.000 0.022 0.000 1.267 116 I HN 0.411 nan 8.210 nan 0.000 0.431 117 L N 7.531 128.840 121.223 0.144 0.000 2.325 117 L HA 0.562 4.906 4.340 0.006 0.000 0.281 117 L C -0.758 176.178 176.870 0.110 0.000 1.004 117 L CA -0.195 54.767 54.840 0.204 0.000 0.823 117 L CB 1.185 43.467 42.059 0.372 0.000 1.236 117 L HN 0.430 nan 8.230 nan 0.000 0.415 118 L N 2.489 123.731 121.223 0.031 0.000 2.453 118 L HA 0.391 4.734 4.340 0.006 0.000 0.261 118 L C 0.478 177.331 176.870 -0.029 0.000 1.179 118 L CA -0.578 54.212 54.840 -0.084 0.000 0.813 118 L CB 0.565 42.588 42.059 -0.061 0.000 1.110 118 L HN 0.621 nan 8.230 nan 0.000 0.466 119 E N 1.499 121.594 120.200 -0.176 0.000 2.371 119 E HA -0.023 4.330 4.350 0.006 0.000 0.257 119 E C -0.006 176.526 176.600 -0.113 0.000 1.134 119 E CA -0.466 55.916 56.400 -0.030 0.000 0.919 119 E CB 0.457 30.118 29.700 -0.064 0.000 1.025 119 E HN 0.418 nan 8.360 nan 0.000 0.438 120 N N 2.966 121.449 118.700 -0.361 0.000 2.182 120 N HA -0.148 4.595 4.740 0.006 0.000 0.283 120 N C 0.652 175.966 175.510 -0.326 0.000 1.380 120 N CA 0.454 53.180 53.050 -0.540 0.000 0.874 120 N CB 0.016 37.782 38.487 -1.200 0.000 1.190 120 N HN 0.592 nan 8.380 nan 0.000 0.494 121 L N 3.513 124.730 121.223 -0.010 0.000 2.129 121 L HA -0.170 4.173 4.340 0.006 0.000 0.212 121 L C 2.051 179.041 176.870 0.201 0.000 1.087 121 L CA 1.232 56.188 54.840 0.192 0.000 0.757 121 L CB -0.170 42.028 42.059 0.232 0.000 0.896 121 L HN 0.499 nan 8.230 nan 0.000 0.434 122 R N -0.873 119.691 120.500 0.108 0.000 2.328 122 R HA -0.023 4.321 4.340 0.006 0.000 0.200 122 R C 1.454 177.914 176.300 0.266 0.000 0.983 122 R CA 0.063 56.231 56.100 0.113 0.000 1.062 122 R CB -0.002 30.345 30.300 0.078 0.000 0.956 122 R HN 0.207 nan 8.270 nan 0.000 0.479 123 F N 0.073 120.072 119.950 0.082 0.000 2.604 123 F HA -0.024 4.508 4.527 0.008 0.000 0.298 123 F C 0.954 176.604 175.800 -0.250 0.000 1.131 123 F CA 0.316 58.289 58.000 -0.044 0.000 1.457 123 F CB -0.377 38.606 39.000 -0.028 0.000 1.095 123 F HN 0.015 nan 8.300 nan 0.000 0.574 124 H N -0.996 118.131 119.070 0.096 0.000 2.459 124 H HA 0.173 4.733 4.556 0.007 0.000 0.332 124 H C 1.121 176.296 175.328 -0.255 0.000 1.094 124 H CA -0.410 55.563 56.048 -0.126 0.000 1.224 124 H CB 2.801 32.381 29.762 -0.305 0.000 1.449 124 H HN -0.199 nan 8.280 nan 0.000 0.484 125 V N 3.489 123.326 119.914 -0.127 0.000 2.568 125 V HA -0.255 3.869 4.120 0.006 0.000 0.253 125 V C 1.237 177.167 176.094 -0.274 0.000 1.072 125 V CA 1.971 64.171 62.300 -0.167 0.000 1.084 125 V CB -0.240 31.515 31.823 -0.113 0.000 0.676 125 V HN 0.658 nan 8.190 nan 0.000 0.469 126 E N -0.186 119.755 120.200 -0.431 0.000 2.347 126 E HA -0.157 4.197 4.350 0.006 0.000 0.196 126 E C 1.905 178.127 176.600 -0.631 0.000 1.008 126 E CA 0.943 57.023 56.400 -0.532 0.000 0.852 126 E CB -0.126 29.215 29.700 -0.599 0.000 0.783 126 E HN 0.784 nan 8.360 nan 0.000 0.505 127 E N 1.440 121.210 120.200 -0.717 0.000 2.028 127 E HA -0.151 4.202 4.350 0.006 0.000 0.190 127 E C 1.427 177.842 176.600 -0.309 0.000 0.984 127 E CA 1.435 57.630 56.400 -0.341 0.000 0.800 127 E CB -0.025 29.590 29.700 -0.142 0.000 0.758 127 E HN 0.275 nan 8.360 nan 0.000 0.448 128 E N -1.006 118.911 120.200 -0.473 0.000 2.299 128 E HA 0.087 4.440 4.350 0.006 0.000 0.193 128 E C 0.876 177.242 176.600 -0.391 0.000 0.998 128 E CA 0.440 56.367 56.400 -0.787 0.000 0.851 128 E CB 0.106 29.418 29.700 -0.646 0.000 0.795 128 E HN 0.488 nan 8.360 nan 0.000 0.492 129 G N 2.270 110.913 108.800 -0.263 0.000 2.148 129 G HA2 -0.324 3.640 3.960 0.006 0.000 0.254 129 G HA3 -0.324 3.640 3.960 0.006 0.000 0.254 129 G C 0.096 174.918 174.900 -0.129 0.000 0.981 129 G CA 1.029 46.034 45.100 -0.158 0.000 0.670 129 G HN 0.352 nan 8.290 nan 0.000 0.528 130 K N -1.553 118.754 120.400 -0.155 0.000 2.555 130 K HA 0.804 5.128 4.320 0.006 0.000 0.279 130 K C 0.029 176.557 176.600 -0.121 0.000 0.986 130 K CA -0.554 55.665 56.287 -0.113 0.000 0.880 130 K CB 1.546 33.992 32.500 -0.089 0.000 1.474 130 K HN 1.130 nan 8.250 nan 0.000 0.433 131 G N 0.675 109.423 108.800 -0.087 0.000 2.706 131 G HA2 0.543 4.506 3.960 0.006 0.000 0.307 131 G HA3 0.543 4.506 3.960 0.006 0.000 0.307 131 G C -1.773 173.096 174.900 -0.051 0.000 1.307 131 G CA -0.981 44.074 45.100 -0.075 0.000 0.790 131 G HN 0.438 nan 8.290 nan 0.000 0.503 132 K N 0.426 120.802 120.400 -0.041 0.000 2.426 132 K HA 0.457 4.781 4.320 0.006 0.000 0.251 132 K C -1.078 175.507 176.600 -0.025 0.000 0.941 132 K CA -0.859 55.412 56.287 -0.028 0.000 0.808 132 K CB 2.329 34.818 32.500 -0.018 0.000 1.265 132 K HN 0.705 nan 8.250 nan 0.000 0.432 133 D N 0.465 120.853 120.400 -0.021 0.000 2.447 133 D HA 0.153 4.797 4.640 0.006 0.000 0.265 133 D C 0.467 176.760 176.300 -0.013 0.000 1.250 133 D CA -0.653 53.335 54.000 -0.019 0.000 1.046 133 D CB 0.439 41.228 40.800 -0.019 0.000 1.095 133 D HN 0.437 nan 8.370 nan 0.000 0.555 134 A N -0.874 121.938 122.820 -0.013 0.000 2.278 134 A HA 0.150 4.474 4.320 0.006 0.000 0.212 134 A C 1.266 178.847 177.584 -0.005 0.000 1.213 134 A CA -0.062 51.970 52.037 -0.008 0.000 0.840 134 A CB -0.490 nan 19.000 nan 0.000 0.866 134 A HN 0.342 nan 8.150 nan 0.000 0.489 135 S N -1.500 114.196 115.700 -0.006 0.000 2.578 135 S HA 0.396 4.870 4.470 0.006 0.000 0.231 135 S C 1.358 175.957 174.600 -0.002 0.000 0.994 135 S CA 0.494 58.691 58.200 -0.004 0.000 0.956 135 S CB 0.408 63.605 63.200 -0.005 0.000 0.870 135 S HN 1.441 nan 8.310 nan 0.000 0.494 136 G N 2.448 111.246 108.800 -0.002 0.000 2.179 136 G HA2 -0.235 3.729 3.960 0.006 0.000 0.260 136 G HA3 -0.235 3.729 3.960 0.006 0.000 0.260 136 G C -0.171 174.725 174.900 -0.006 0.000 0.977 136 G CA -0.284 44.815 45.100 -0.002 0.000 0.641 136 G HN 0.482 nan 8.290 nan 0.000 0.533 137 N N 0.853 119.548 118.700 -0.009 0.000 2.518 137 N HA 0.319 5.063 4.740 0.006 0.000 0.283 137 N C 0.227 175.727 175.510 -0.016 0.000 1.119 137 N CA -0.173 52.871 53.050 -0.011 0.000 0.983 137 N CB 0.698 39.179 38.487 -0.011 0.000 1.139 137 N HN 0.333 nan 8.380 nan 0.000 0.465 138 K N 0.722 121.112 120.400 -0.017 0.000 2.402 138 K HA 0.041 4.365 4.320 0.006 0.000 0.279 138 K C 0.070 176.655 176.600 -0.026 0.000 1.082 138 K CA -0.072 56.201 56.287 -0.023 0.000 1.080 138 K CB 0.212 32.699 32.500 -0.022 0.000 0.899 138 K HN 0.296 nan 8.250 nan 0.000 0.469 139 V N 3.389 123.284 119.914 -0.032 0.000 2.461 139 V HA 0.160 4.284 4.120 0.006 0.000 0.275 139 V C -0.319 175.750 176.094 -0.042 0.000 1.047 139 V CA -0.574 61.705 62.300 -0.035 0.000 0.955 139 V CB 0.575 32.376 31.823 -0.037 0.000 0.988 139 V HN 0.606 nan 8.190 nan 0.000 0.471 140 K N 5.444 125.822 120.400 -0.037 0.000 2.218 140 K HA 0.666 4.990 4.320 0.006 0.000 0.276 140 K C 0.062 176.636 176.600 -0.044 0.000 1.022 140 K CA 0.134 56.398 56.287 -0.038 0.000 0.946 140 K CB 1.412 33.895 32.500 -0.028 0.000 1.000 140 K HN 0.960 nan 8.250 nan 0.000 0.468 141 A N 2.953 125.742 122.820 -0.053 0.000 2.301 141 A HA 0.180 4.504 4.320 0.006 0.000 0.312 141 A C -0.363 177.199 177.584 -0.038 0.000 1.182 141 A CA -0.723 51.280 52.037 -0.057 0.000 0.826 141 A CB 0.452 19.401 19.000 -0.086 0.000 1.134 141 A HN 0.613 nan 8.150 nan 0.000 0.501 142 E N 2.617 122.801 120.200 -0.027 0.000 2.360 142 E HA 0.109 4.463 4.350 0.006 0.000 0.269 142 E C -1.714 174.879 176.600 -0.010 0.000 1.022 142 E CA -1.552 54.839 56.400 -0.015 0.000 0.887 142 E CB 0.661 30.356 29.700 -0.007 0.000 0.990 142 E HN 0.349 nan 8.360 nan 0.000 0.426 143 P HA -0.141 nan 4.420 nan 0.000 0.217 143 P C 1.025 178.329 177.300 0.006 0.000 1.150 143 P CA 1.569 64.668 63.100 -0.002 0.000 0.832 143 P CB 0.274 31.972 31.700 -0.003 0.000 0.787 144 A N -0.100 122.724 122.820 0.007 0.000 1.933 144 A HA -0.205 4.119 4.320 0.006 0.000 0.218 144 A C 2.087 179.686 177.584 0.025 0.000 1.175 144 A CA 1.633 53.678 52.037 0.013 0.000 0.628 144 A CB -0.929 18.077 19.000 0.010 0.000 0.814 144 A HN 0.145 nan 8.150 nan 0.000 0.444 145 K N -0.574 119.840 120.400 0.024 0.000 2.155 145 K HA 0.093 4.416 4.320 0.006 0.000 0.203 145 K C 1.741 178.381 176.600 0.067 0.000 1.052 145 K CA 1.064 57.376 56.287 0.042 0.000 0.948 145 K CB -0.239 32.275 32.500 0.024 0.000 0.728 145 K HN 0.511 nan 8.250 nan 0.000 0.448 146 I N 1.279 121.873 120.570 0.040 0.000 2.179 146 I HA -0.274 3.900 4.170 0.006 0.000 0.242 146 I C 2.673 178.853 176.117 0.105 0.000 1.088 146 I CA 1.316 62.651 61.300 0.058 0.000 1.357 146 I CB -0.232 37.775 38.000 0.012 0.000 1.051 146 I HN 0.292 nan 8.210 nan 0.000 0.409 147 E N 1.624 121.859 120.200 0.059 0.000 2.077 147 E HA -0.245 4.108 4.350 0.006 0.000 0.193 147 E C 2.256 178.884 176.600 0.046 0.000 0.989 147 E CA 1.364 57.790 56.400 0.043 0.000 0.800 147 E CB -0.031 29.680 29.700 0.019 0.000 0.746 147 E HN 0.453 nan 8.360 nan 0.000 0.452 148 A N 0.798 123.653 122.820 0.058 0.000 1.908 148 A HA -0.188 4.135 4.320 0.006 0.000 0.218 148 A C 2.040 179.664 177.584 0.067 0.000 1.181 148 A CA 1.412 53.480 52.037 0.052 0.000 0.627 148 A CB -1.013 18.023 19.000 0.060 0.000 0.818 148 A HN 0.540 nan 8.150 nan 0.000 0.445 149 F N 0.440 120.362 119.950 -0.048 0.000 2.102 149 F HA -0.189 4.341 4.527 0.006 0.000 0.298 149 F C 2.491 178.244 175.800 -0.079 0.000 1.105 149 F CA 2.003 59.956 58.000 -0.079 0.000 1.239 149 F CB -0.089 38.866 39.000 -0.075 0.000 0.991 149 F HN 0.114 nan 8.300 nan 0.000 0.474 150 R N -0.001 120.507 120.500 0.014 0.000 2.092 150 R HA -0.067 4.277 4.340 0.006 0.000 0.231 150 R C 2.431 178.647 176.300 -0.140 0.000 1.119 150 R CA 1.044 57.089 56.100 -0.091 0.000 0.970 150 R CB -0.745 29.554 30.300 -0.002 0.000 0.864 150 R HN 0.373 nan 8.270 nan 0.000 0.440 151 A N 0.345 123.111 122.820 -0.089 0.000 1.930 151 A HA -0.170 4.153 4.320 0.006 0.000 0.217 151 A C 2.184 179.699 177.584 -0.116 0.000 1.175 151 A CA 1.776 53.762 52.037 -0.084 0.000 0.627 151 A CB -0.537 18.435 19.000 -0.047 0.000 0.815 151 A HN 0.286 nan 8.150 nan 0.000 0.443 152 S N -0.441 115.166 115.700 -0.155 0.000 2.355 152 S HA -0.077 4.396 4.470 0.006 0.000 0.222 152 S C 1.944 176.408 174.600 -0.227 0.000 1.031 152 S CA 1.292 59.383 58.200 -0.180 0.000 0.993 152 S CB -0.503 62.577 63.200 -0.200 0.000 0.859 152 S HN 0.494 nan 8.310 nan 0.000 0.453 153 L N 1.163 122.184 121.223 -0.336 0.000 2.043 153 L HA -0.115 4.228 4.340 0.006 0.000 0.212 153 L C 2.600 179.372 176.870 -0.164 0.000 1.075 153 L CA 1.474 56.140 54.840 -0.291 0.000 0.752 153 L CB -0.653 41.189 42.059 -0.362 0.000 0.891 153 L HN 0.317 nan 8.230 nan 0.000 0.432 154 S N -0.590 115.019 115.700 -0.151 0.000 2.447 154 S HA -0.122 4.351 4.470 0.006 0.000 0.233 154 S C 1.773 176.330 174.600 -0.071 0.000 1.006 154 S CA 0.917 59.055 58.200 -0.104 0.000 0.957 154 S CB -0.098 63.039 63.200 -0.105 0.000 0.773 154 S HN 0.391 nan 8.310 nan 0.000 0.507 155 K N 0.957 121.311 120.400 -0.077 0.000 2.365 155 K HA 0.144 4.468 4.320 0.006 0.000 0.199 155 K C 1.275 177.845 176.600 -0.050 0.000 1.045 155 K CA 0.549 56.801 56.287 -0.059 0.000 0.962 155 K CB -0.146 32.316 32.500 -0.062 0.000 0.759 155 K HN 0.369 nan 8.250 nan 0.000 0.469 156 L N -0.230 120.959 121.223 -0.057 0.000 2.558 156 L HA 0.115 4.459 4.340 0.006 0.000 0.225 156 L C 1.040 177.895 176.870 -0.025 0.000 1.128 156 L CA -0.156 54.656 54.840 -0.047 0.000 0.868 156 L CB 0.102 42.122 42.059 -0.064 0.000 1.006 156 L HN 0.075 nan 8.230 nan 0.000 0.454 157 G N -1.467 107.326 108.800 -0.012 0.000 2.695 157 G HA2 0.282 4.246 3.960 0.006 0.000 0.290 157 G HA3 0.282 4.246 3.960 0.006 0.000 0.290 157 G C -0.607 174.297 174.900 0.006 0.000 1.410 157 G CA -0.356 44.746 45.100 0.003 0.000 0.844 157 G HN -0.171 nan 8.290 nan 0.000 0.478 158 D N -1.065 119.340 120.400 0.009 0.000 2.249 158 D HA 0.023 4.667 4.640 0.006 0.000 0.205 158 D C 1.344 177.660 176.300 0.026 0.000 0.962 158 D CA 1.321 55.328 54.000 0.011 0.000 0.860 158 D CB 0.734 41.538 40.800 0.007 0.000 0.955 158 D HN 0.441 nan 8.370 nan 0.000 0.505 159 V N -1.975 117.964 119.914 0.041 0.000 2.876 159 V HA 0.551 4.674 4.120 0.006 0.000 0.312 159 V C -1.256 174.904 176.094 0.110 0.000 1.085 159 V CA -1.214 61.126 62.300 0.066 0.000 0.945 159 V CB 2.218 34.070 31.823 0.048 0.000 1.017 159 V HN -0.010 nan 8.190 nan 0.000 0.428 160 Y N 2.902 123.188 120.300 -0.023 0.000 2.360 160 Y HA 0.820 5.371 4.550 0.002 0.000 0.337 160 Y C -0.751 175.131 175.900 -0.030 0.000 1.039 160 Y CA -0.748 57.334 58.100 -0.030 0.000 1.109 160 Y CB 1.986 40.427 38.460 -0.030 0.000 1.201 160 Y HN 0.689 nan 8.280 nan 0.000 0.458 161 V N 6.256 125.827 119.914 -0.571 0.000 2.588 161 V HA 0.295 4.419 4.120 0.006 0.000 0.304 161 V C -0.884 174.728 176.094 -0.803 0.000 1.042 161 V CA -1.095 60.898 62.300 -0.510 0.000 0.877 161 V CB 1.733 33.383 31.823 -0.288 0.000 0.996 161 V HN 0.786 nan 8.190 nan 0.000 0.425 162 N N 2.836 121.194 118.700 -0.569 0.000 2.485 162 N HA 0.286 5.030 4.740 0.006 0.000 0.243 162 N C -0.426 174.992 175.510 -0.154 0.000 0.987 162 N CA -0.122 52.717 53.050 -0.352 0.000 0.940 162 N CB 1.551 39.964 38.487 -0.125 0.000 1.122 162 N HN 0.694 nan 8.380 nan 0.000 0.509 163 D N 1.826 122.145 120.400 -0.135 0.000 2.538 163 D HA 0.270 4.914 4.640 0.006 0.000 0.231 163 D C -0.323 176.001 176.300 0.040 0.000 1.229 163 D CA -0.106 53.869 54.000 -0.042 0.000 0.828 163 D CB 0.243 40.999 40.800 -0.073 0.000 1.035 163 D HN 0.508 nan 8.370 nan 0.000 0.495 164 A N 0.524 123.367 122.820 0.038 0.000 3.175 164 A HA 0.205 4.528 4.320 0.006 0.000 0.289 164 A C 0.879 178.546 177.584 0.138 0.000 1.429 164 A CA -0.580 51.497 52.037 0.066 0.000 1.155 164 A CB -1.098 17.914 19.000 0.020 0.000 1.169 164 A HN 0.338 nan 8.150 nan 0.000 0.574 165 F N 1.403 121.394 119.950 0.068 0.000 2.171 165 F HA -0.051 4.479 4.527 0.004 0.000 0.300 165 F C 1.989 177.851 175.800 0.104 0.000 1.090 165 F CA 2.071 60.125 58.000 0.090 0.000 1.293 165 F CB 0.080 39.150 39.000 0.117 0.000 1.013 165 F HN 0.449 nan 8.300 nan 0.000 0.486 166 G N -1.420 107.431 108.800 0.085 0.000 2.625 166 G HA2 -0.111 3.853 3.960 0.006 0.000 0.214 166 G HA3 -0.111 3.853 3.960 0.006 0.000 0.214 166 G C 1.073 176.019 174.900 0.077 0.000 1.132 166 G CA 1.227 46.339 45.100 0.020 0.000 0.782 166 G HN 0.408 nan 8.290 nan 0.000 0.538 167 T N -0.154 114.440 114.554 0.066 0.000 3.043 167 T HA 0.414 4.767 4.350 0.006 0.000 0.272 167 T C 2.243 176.913 174.700 -0.050 0.000 0.990 167 T CA 0.349 62.479 62.100 0.050 0.000 0.897 167 T CB 0.789 69.708 68.868 0.085 0.000 1.111 167 T HN 0.249 nan 8.240 nan 0.000 0.529 168 A N 2.241 125.038 122.820 -0.039 0.000 2.067 168 A HA -0.135 4.188 4.320 0.006 0.000 0.219 168 A C 1.972 179.525 177.584 -0.052 0.000 1.158 168 A CA 1.181 53.175 52.037 -0.070 0.000 0.661 168 A CB -0.675 18.245 19.000 -0.133 0.000 0.801 168 A HN 0.726 nan 8.150 nan 0.000 0.452 169 H N -0.920 118.009 119.070 -0.233 0.000 2.556 169 H HA 0.149 4.708 4.556 0.004 0.000 0.268 169 H C -0.200 174.999 175.328 -0.215 0.000 0.996 169 H CA 0.201 56.131 56.048 -0.197 0.000 1.157 169 H CB -0.242 29.406 29.762 -0.190 0.000 1.355 169 H HN 0.170 nan 8.280 nan 0.000 0.597 170 R N 1.256 121.402 120.500 -0.590 0.000 2.255 170 R HA 0.478 4.822 4.340 0.006 0.000 0.326 170 R C -0.263 175.736 176.300 -0.500 0.000 0.986 170 R CA -0.239 55.397 56.100 -0.774 0.000 0.847 170 R CB 1.299 30.819 30.300 -1.301 0.000 1.111 170 R HN 0.266 nan 8.270 nan 0.000 0.452 171 A N 4.767 127.405 122.820 -0.303 0.000 3.118 171 A HA 0.180 4.504 4.320 0.006 0.000 0.256 171 A C -0.237 177.393 177.584 0.077 0.000 1.667 171 A CA -0.228 51.757 52.037 -0.087 0.000 1.338 171 A CB -0.634 18.348 19.000 -0.031 0.000 1.127 171 A HN 0.708 nan 8.150 nan 0.000 0.634 172 H N -0.660 118.374 119.070 -0.059 0.000 2.544 172 H HA 0.255 4.815 4.556 0.008 0.000 0.342 172 H C 1.086 176.422 175.328 0.013 0.000 1.185 172 H CA -0.768 55.255 56.048 -0.042 0.000 1.264 172 H CB 1.572 31.289 29.762 -0.075 0.000 1.607 172 H HN 0.435 nan 8.280 nan 0.000 0.550 173 S N 0.571 116.378 115.700 0.179 0.000 2.365 173 S HA -0.234 4.240 4.470 0.006 0.000 0.225 173 S C 2.232 176.919 174.600 0.145 0.000 1.039 173 S CA 1.860 60.169 58.200 0.182 0.000 1.033 173 S CB -0.355 63.063 63.200 0.364 0.000 0.887 173 S HN 0.771 nan 8.310 nan 0.000 0.447 174 S N 0.381 116.200 115.700 0.197 0.000 2.474 174 S HA 0.066 4.540 4.470 0.006 0.000 0.235 174 S C 1.609 176.307 174.600 0.163 0.000 0.997 174 S CA 0.692 58.978 58.200 0.145 0.000 0.949 174 S CB -0.211 63.090 63.200 0.167 0.000 0.766 174 S HN 0.257 nan 8.310 nan 0.000 0.517 175 M N 1.133 120.812 119.600 0.132 0.000 2.545 175 M HA 0.265 4.748 4.480 0.006 0.000 0.264 175 M C 1.915 178.265 176.300 0.084 0.000 1.155 175 M CA 0.877 56.255 55.300 0.129 0.000 1.162 175 M CB -0.084 32.540 32.600 0.040 0.000 1.330 175 M HN 0.479 nan 8.290 nan 0.000 0.479 176 V N -4.837 115.088 119.914 0.019 0.000 3.451 176 V HA 0.509 4.633 4.120 0.006 0.000 0.288 176 V C 1.355 177.405 176.094 -0.073 0.000 1.502 176 V CA 0.694 62.979 62.300 -0.025 0.000 1.026 176 V CB -0.272 31.548 31.823 -0.005 0.000 0.840 176 V HN 0.280 nan 8.190 nan 0.000 0.437 177 G N 0.499 109.253 108.800 -0.077 0.000 3.126 177 G HA2 0.317 4.281 3.960 0.006 0.000 0.224 177 G HA3 0.317 4.281 3.960 0.006 0.000 0.224 177 G C 0.335 175.146 174.900 -0.149 0.000 1.142 177 G CA 0.271 45.327 45.100 -0.074 0.000 0.759 177 G HN 0.342 nan 8.290 nan 0.000 0.550 178 V N 1.632 121.372 119.914 -0.291 0.000 2.488 178 V HA 0.194 4.317 4.120 0.006 0.000 0.277 178 V C -0.197 175.709 176.094 -0.313 0.000 1.046 178 V CA -0.666 61.414 62.300 -0.367 0.000 0.986 178 V CB 1.249 32.656 31.823 -0.693 0.000 0.989 178 V HN 0.277 nan 8.190 nan 0.000 0.475 179 N N 6.073 124.657 118.700 -0.194 0.000 2.817 179 N HA 0.465 5.209 4.740 0.006 0.000 0.234 179 N C -1.146 174.305 175.510 -0.098 0.000 1.066 179 N CA -0.097 52.875 53.050 -0.130 0.000 0.926 179 N CB 0.147 38.581 38.487 -0.088 0.000 1.176 179 N HN 0.645 nan 8.380 nan 0.000 0.506 180 L N 3.145 124.311 121.223 -0.095 0.000 2.388 180 L HA 0.528 4.872 4.340 0.006 0.000 0.264 180 L C -1.410 175.447 176.870 -0.022 0.000 0.998 180 L CA -2.087 52.728 54.840 -0.042 0.000 0.817 180 L CB 2.469 44.523 42.059 -0.009 0.000 1.338 180 L HN 0.274 nan 8.230 nan 0.000 0.414 181 P HA -0.100 nan 4.420 nan 0.000 0.218 181 P C -0.437 176.874 177.300 0.018 0.000 1.148 181 P CA 1.202 64.303 63.100 0.002 0.000 0.822 181 P CB 0.291 31.994 31.700 0.006 0.000 0.784 182 Q N -0.125 119.698 119.800 0.037 0.000 2.341 182 Q HA 0.357 4.700 4.340 0.006 0.000 0.268 182 Q C -0.650 175.416 176.000 0.110 0.000 1.013 182 Q CA -0.431 55.407 55.803 0.059 0.000 0.798 182 Q CB 1.703 30.472 28.738 0.052 0.000 1.253 182 Q HN 0.028 nan 8.270 nan 0.000 0.457 183 K N 1.599 122.079 120.400 0.132 0.000 2.521 183 K HA 0.615 4.938 4.320 0.006 0.000 0.248 183 K C -1.167 175.537 176.600 0.173 0.000 0.978 183 K CA -0.298 56.156 56.287 0.278 0.000 0.947 183 K CB 1.700 34.339 32.500 0.232 0.000 1.165 183 K HN 0.509 nan 8.250 nan 0.000 0.445 184 A N 1.789 124.669 122.820 0.100 0.000 2.337 184 A HA 0.730 5.054 4.320 0.006 0.000 0.329 184 A C 0.164 177.727 177.584 -0.035 0.000 1.146 184 A CA -0.735 51.313 52.037 0.019 0.000 0.800 184 A CB 1.102 20.096 19.000 -0.011 0.000 1.220 184 A HN 0.695 nan 8.150 nan 0.000 0.472 185 G N 0.954 109.746 108.800 -0.014 0.000 2.378 185 G HA2 0.474 4.437 3.960 0.006 0.000 0.255 185 G HA3 0.474 4.437 3.960 0.006 0.000 0.255 185 G C 0.517 175.373 174.900 -0.073 0.000 1.270 185 G CA 0.391 45.480 45.100 -0.019 0.000 0.876 185 G HN 1.092 nan 8.290 nan 0.000 0.521 186 G N 0.397 109.136 108.800 -0.101 0.000 2.588 186 G HA2 0.381 4.344 3.960 0.006 0.000 0.281 186 G HA3 0.381 4.344 3.960 0.006 0.000 0.281 186 G C 0.616 175.494 174.900 -0.038 0.000 1.236 186 G CA -0.558 44.430 45.100 -0.187 0.000 0.969 186 G HN 0.377 nan 8.290 nan 0.000 0.504 187 F N -0.675 119.230 119.950 -0.075 0.000 2.234 187 F HA 0.015 4.529 4.527 -0.022 0.000 0.299 187 F C 2.368 178.148 175.800 -0.032 0.000 1.087 187 F CA 0.139 58.094 58.000 -0.075 0.000 1.340 187 F CB -0.800 38.150 39.000 -0.083 0.000 1.031 187 F HN 0.236 nan 8.300 nan 0.000 0.500 188 L N -0.349 120.969 121.223 0.158 0.000 2.023 188 L HA -0.147 4.196 4.340 0.006 0.000 0.205 188 L C 2.409 179.320 176.870 0.068 0.000 1.073 188 L CA 1.506 56.416 54.840 0.117 0.000 0.745 188 L CB -0.936 41.204 42.059 0.134 0.000 0.900 188 L HN 0.117 nan 8.230 nan 0.000 0.435 189 M N -0.102 119.558 119.600 0.100 0.000 2.089 189 M HA -0.290 4.193 4.480 0.006 0.000 0.257 189 M C 2.325 178.654 176.300 0.049 0.000 1.071 189 M CA 2.041 57.416 55.300 0.125 0.000 1.096 189 M CB -0.525 32.153 32.600 0.131 0.000 1.330 189 M HN 0.258 nan 8.290 nan 0.000 0.403 190 K N -0.466 119.964 120.400 0.049 0.000 2.025 190 K HA -0.241 4.082 4.320 0.006 0.000 0.207 190 K C 2.183 178.759 176.600 -0.041 0.000 1.049 190 K CA 1.837 58.134 56.287 0.018 0.000 0.933 190 K CB -0.250 32.275 32.500 0.042 0.000 0.714 190 K HN 0.442 nan 8.250 nan 0.000 0.438 191 K N 0.591 120.970 120.400 -0.036 0.000 2.025 191 K HA -0.152 4.171 4.320 0.006 0.000 0.207 191 K C 1.802 178.334 176.600 -0.113 0.000 1.049 191 K CA 1.466 57.710 56.287 -0.073 0.000 0.933 191 K CB 0.043 32.552 32.500 0.014 0.000 0.714 191 K HN 0.117 nan 8.250 nan 0.000 0.438 192 E N 0.999 121.094 120.200 -0.174 0.000 2.038 192 E HA -0.207 4.146 4.350 0.006 0.000 0.195 192 E C 2.216 178.731 176.600 -0.143 0.000 1.000 192 E CA 1.354 57.554 56.400 -0.333 0.000 0.803 192 E CB -0.287 28.669 29.700 -1.240 0.000 0.750 192 E HN 0.372 nan 8.360 nan 0.000 0.448 193 L N 1.005 122.162 121.223 -0.111 0.000 2.083 193 L HA -0.210 4.134 4.340 0.006 0.000 0.209 193 L C 2.194 179.100 176.870 0.060 0.000 1.083 193 L CA 1.080 55.968 54.840 0.080 0.000 0.752 193 L CB -0.471 41.650 42.059 0.102 0.000 0.899 193 L HN 0.175 nan 8.230 nan 0.000 0.433 194 N N -1.161 117.508 118.700 -0.051 0.000 2.058 194 N HA -0.224 4.519 4.740 0.006 0.000 0.191 194 N C 1.917 177.320 175.510 -0.178 0.000 1.037 194 N CA 1.311 54.281 53.050 -0.134 0.000 0.848 194 N CB -0.194 38.155 38.487 -0.230 0.000 1.021 194 N HN 0.203 nan 8.380 nan 0.000 0.422 195 Y N 0.260 120.387 120.300 -0.290 0.000 2.097 195 Y HA -0.237 4.320 4.550 0.011 0.000 0.282 195 Y C 2.018 177.733 175.900 -0.308 0.000 1.152 195 Y CA 1.382 59.238 58.100 -0.407 0.000 1.136 195 Y CB -0.397 37.598 38.460 -0.775 0.000 0.975 195 Y HN 0.060 nan 8.280 nan 0.000 0.498 196 F N -0.995 118.999 119.950 0.073 0.000 2.171 196 F HA -0.256 4.270 4.527 -0.001 0.000 0.300 196 F C 2.449 178.278 175.800 0.048 0.000 1.090 196 F CA 0.890 58.939 58.000 0.082 0.000 1.293 196 F CB -0.705 38.368 39.000 0.122 0.000 1.013 196 F HN 0.020 nan 8.300 nan 0.000 0.486 197 A N 0.020 122.951 122.820 0.183 0.000 1.902 197 A HA -0.248 4.076 4.320 0.006 0.000 0.217 197 A C 2.092 179.696 177.584 0.033 0.000 1.181 197 A CA 2.019 54.114 52.037 0.096 0.000 0.623 197 A CB -0.619 18.412 19.000 0.051 0.000 0.818 197 A HN 0.280 nan 8.150 nan 0.000 0.443 198 K N 0.324 120.711 120.400 -0.022 0.000 2.025 198 K HA 0.070 4.394 4.320 0.006 0.000 0.207 198 K C 1.957 178.511 176.600 -0.077 0.000 1.049 198 K CA 1.775 58.020 56.287 -0.069 0.000 0.933 198 K CB -0.645 31.776 32.500 -0.132 0.000 0.714 198 K HN 0.273 nan 8.250 nan 0.000 0.438 199 A N 0.557 123.333 122.820 -0.075 0.000 1.933 199 A HA -0.041 4.283 4.320 0.006 0.000 0.218 199 A C 2.199 179.703 177.584 -0.133 0.000 1.175 199 A CA 1.613 53.548 52.037 -0.170 0.000 0.628 199 A CB -0.561 18.349 19.000 -0.151 0.000 0.814 199 A HN 0.331 nan 8.150 nan 0.000 0.444 200 L N -1.400 119.860 121.223 0.061 0.000 2.249 200 L HA 0.022 4.366 4.340 0.006 0.000 0.207 200 L C 2.226 179.161 176.870 0.107 0.000 1.090 200 L CA 0.689 55.624 54.840 0.159 0.000 0.802 200 L CB -0.189 41.995 42.059 0.208 0.000 0.947 200 L HN 0.254 nan 8.230 nan 0.000 0.453 201 E N -0.692 119.542 120.200 0.057 0.000 2.340 201 E HA 0.116 4.470 4.350 0.006 0.000 0.198 201 E C 0.584 177.192 176.600 0.014 0.000 0.961 201 E CA 0.327 56.752 56.400 0.041 0.000 0.905 201 E CB 0.681 30.402 29.700 0.035 0.000 0.884 201 E HN 0.141 nan 8.360 nan 0.000 0.491 202 S N 2.405 118.094 115.700 -0.018 0.000 2.327 202 S HA 0.256 4.729 4.470 0.006 0.000 0.203 202 S C -2.530 172.025 174.600 -0.076 0.000 1.326 202 S CA -0.967 57.211 58.200 -0.036 0.000 1.248 202 S CB 1.184 64.357 63.200 -0.045 0.000 1.199 202 S HN 0.054 nan 8.310 nan 0.000 0.422 203 P HA 0.200 nan 4.420 nan 0.000 0.272 203 P C -0.224 176.999 177.300 -0.128 0.000 1.223 203 P CA -0.140 62.834 63.100 -0.210 0.000 0.784 203 P CB 0.666 32.203 31.700 -0.272 0.000 0.923 204 E N 2.417 122.522 120.200 -0.159 0.000 2.366 204 E HA 0.230 4.584 4.350 0.006 0.000 0.266 204 E C 0.305 176.881 176.600 -0.041 0.000 1.051 204 E CA 0.057 56.407 56.400 -0.084 0.000 0.884 204 E CB 0.865 30.518 29.700 -0.078 0.000 1.006 204 E HN 0.374 nan 8.360 nan 0.000 0.417 205 R N 2.009 122.514 120.500 0.008 0.000 2.750 205 R HA 0.421 4.765 4.340 0.006 0.000 0.281 205 R C -2.409 173.917 176.300 0.043 0.000 0.972 205 R CA -1.967 54.167 56.100 0.057 0.000 0.912 205 R CB 1.643 31.980 30.300 0.062 0.000 1.187 205 R HN 0.238 nan 8.270 nan 0.000 0.464 206 P HA 0.039 nan 4.420 nan 0.000 0.271 206 P C -1.157 176.244 177.300 0.168 0.000 1.216 206 P CA 0.042 63.197 63.100 0.092 0.000 0.776 206 P CB 0.414 32.148 31.700 0.057 0.000 0.881 207 F N 4.275 124.223 119.950 -0.004 0.000 2.411 207 F HA 0.461 4.993 4.527 0.008 0.000 0.352 207 F C -0.873 174.921 175.800 -0.010 0.000 1.123 207 F CA -1.422 56.578 58.000 -0.001 0.000 1.044 207 F CB 0.738 39.744 39.000 0.009 0.000 1.135 207 F HN 0.101 nan 8.300 nan 0.000 0.461 208 L N 6.994 128.412 121.223 0.325 0.000 2.307 208 L HA 0.726 5.070 4.340 0.006 0.000 0.284 208 L C -0.968 175.891 176.870 -0.019 0.000 1.023 208 L CA -0.315 54.545 54.840 0.034 0.000 0.810 208 L CB 1.298 43.371 42.059 0.022 0.000 1.231 208 L HN 0.621 nan 8.230 nan 0.000 0.423 209 A N 6.320 129.019 122.820 -0.201 0.000 2.304 209 A HA 0.745 5.068 4.320 0.006 0.000 0.323 209 A C -0.655 176.848 177.584 -0.136 0.000 1.195 209 A CA -0.496 51.464 52.037 -0.128 0.000 0.826 209 A CB 0.375 19.249 19.000 -0.210 0.000 1.184 209 A HN 0.701 nan 8.150 nan 0.000 0.496 210 I N 3.296 123.810 120.570 -0.094 0.000 2.328 210 I HA 0.313 4.486 4.170 0.006 0.000 0.287 210 I C -0.893 175.214 176.117 -0.017 0.000 1.012 210 I CA -0.068 61.096 61.300 -0.226 0.000 1.195 210 I CB 1.019 38.654 38.000 -0.608 0.000 1.350 210 I HN 0.449 nan 8.210 nan 0.000 0.464 211 L N 6.199 127.373 121.223 -0.082 0.000 2.349 211 L HA 0.742 5.086 4.340 0.006 0.000 0.278 211 L C 0.225 177.076 176.870 -0.031 0.000 0.996 211 L CA -0.455 54.380 54.840 -0.007 0.000 0.825 211 L CB 1.912 43.941 42.059 -0.050 0.000 1.243 211 L HN 0.660 nan 8.230 nan 0.000 0.412 212 G N 1.137 109.971 108.800 0.057 0.000 2.519 212 G HA2 0.851 4.815 3.960 0.006 0.000 0.307 212 G HA3 0.851 4.815 3.960 0.006 0.000 0.307 212 G C -0.746 174.187 174.900 0.057 0.000 1.266 212 G CA -0.403 44.727 45.100 0.050 0.000 0.970 212 G HN 0.836 nan 8.290 nan 0.000 0.481 213 G N -1.485 107.346 108.800 0.052 0.000 2.320 213 G HA2 0.610 4.574 3.960 0.006 0.000 0.296 213 G HA3 0.610 4.574 3.960 0.006 0.000 0.296 213 G C 0.431 175.365 174.900 0.056 0.000 1.306 213 G CA 0.347 45.480 45.100 0.056 0.000 0.836 213 G HN 1.381 nan 8.290 nan 0.000 0.517 214 A N -0.856 121.992 122.820 0.046 0.000 1.861 214 A HA 0.432 4.755 4.320 0.006 0.000 0.212 214 A C 1.162 178.768 177.584 0.037 0.000 1.199 214 A CA 1.260 53.321 52.037 0.040 0.000 0.613 214 A CB -0.122 18.883 19.000 0.008 0.000 0.846 214 A HN 0.354 nan 8.150 nan 0.000 0.446 215 K N -0.251 120.162 120.400 0.022 0.000 2.118 215 K HA 0.488 4.811 4.320 0.006 0.000 0.254 215 K C 0.834 177.450 176.600 0.026 0.000 0.961 215 K CA -0.299 55.992 56.287 0.006 0.000 0.876 215 K CB 1.894 34.386 32.500 -0.014 0.000 1.077 215 K HN 0.019 nan 8.250 nan 0.000 0.440 216 V N 1.162 121.082 119.914 0.009 0.000 2.426 216 V HA -0.129 3.995 4.120 0.006 0.000 0.242 216 V C 2.118 178.214 176.094 0.004 0.000 1.036 216 V CA 1.923 64.250 62.300 0.044 0.000 1.044 216 V CB -0.504 31.312 31.823 -0.012 0.000 0.688 216 V HN 0.879 nan 8.190 nan 0.000 0.462 217 A N 1.652 124.448 122.820 -0.041 0.000 1.978 217 A HA -0.250 4.074 4.320 0.006 0.000 0.220 217 A C 1.797 179.369 177.584 -0.019 0.000 1.170 217 A CA 2.015 54.027 52.037 -0.043 0.000 0.636 217 A CB -0.669 18.295 19.000 -0.059 0.000 0.810 217 A HN 0.728 nan 8.150 nan 0.000 0.448 218 D N -1.102 119.291 120.400 -0.011 0.000 2.363 218 D HA -0.014 4.629 4.640 0.006 0.000 0.226 218 D C 1.127 177.428 176.300 0.003 0.000 1.020 218 D CA 0.742 54.739 54.000 -0.005 0.000 0.892 218 D CB -0.118 40.680 40.800 -0.003 0.000 0.900 218 D HN 0.451 nan 8.370 nan 0.000 0.531 219 K N -0.112 120.296 120.400 0.013 0.000 2.413 219 K HA 0.183 4.506 4.320 0.006 0.000 0.204 219 K C 1.163 177.780 176.600 0.029 0.000 1.041 219 K CA -0.348 55.952 56.287 0.022 0.000 1.082 219 K CB 0.741 33.263 32.500 0.036 0.000 0.871 219 K HN -0.021 nan 8.250 nan 0.000 0.535 220 I N 1.248 121.831 120.570 0.021 0.000 2.127 220 I HA -0.274 3.900 4.170 0.006 0.000 0.241 220 I C 2.391 178.518 176.117 0.016 0.000 1.075 220 I CA 1.729 63.041 61.300 0.021 0.000 1.334 220 I CB -0.870 37.132 38.000 0.002 0.000 1.040 220 I HN 0.240 nan 8.210 nan 0.000 0.405 221 Q N 0.922 120.726 119.800 0.006 0.000 2.084 221 Q HA -0.195 4.149 4.340 0.006 0.000 0.202 221 Q C 2.115 178.117 176.000 0.004 0.000 0.978 221 Q CA 1.432 57.237 55.803 0.003 0.000 0.844 221 Q CB -0.467 28.270 28.738 -0.002 0.000 0.898 221 Q HN 0.430 nan 8.270 nan 0.000 0.426 222 L N -0.043 121.182 121.223 0.003 0.000 1.970 222 L HA -0.150 4.194 4.340 0.006 0.000 0.212 222 L C 2.011 178.883 176.870 0.002 0.000 1.071 222 L CA 1.895 56.736 54.840 0.002 0.000 0.751 222 L CB -0.769 41.291 42.059 0.001 0.000 0.889 222 L HN 0.397 nan 8.230 nan 0.000 0.432 223 I N -0.026 120.549 120.570 0.009 0.000 2.127 223 I HA -0.330 3.844 4.170 0.006 0.000 0.241 223 I C 2.296 178.414 176.117 0.003 0.000 1.075 223 I CA 1.466 62.770 61.300 0.007 0.000 1.334 223 I CB -0.674 37.354 38.000 0.048 0.000 1.040 223 I HN 0.409 nan 8.210 nan 0.000 0.405 224 N N 0.947 119.655 118.700 0.012 0.000 2.069 224 N HA -0.231 4.512 4.740 0.006 0.000 0.191 224 N C 1.686 177.197 175.510 0.001 0.000 1.031 224 N CA 1.698 54.752 53.050 0.008 0.000 0.852 224 N CB -0.740 37.753 38.487 0.010 0.000 1.018 224 N HN 0.337 nan 8.380 nan 0.000 0.423 225 N N 0.486 119.188 118.700 0.003 0.000 2.069 225 N HA -0.074 4.670 4.740 0.006 0.000 0.191 225 N C 1.632 177.141 175.510 -0.002 0.000 1.031 225 N CA 1.176 54.230 53.050 0.008 0.000 0.852 225 N CB -0.103 38.393 38.487 0.014 0.000 1.018 225 N HN 0.084 nan 8.380 nan 0.000 0.423 226 M N 0.042 119.628 119.600 -0.022 0.000 2.149 226 M HA -0.090 4.394 4.480 0.006 0.000 0.261 226 M C 1.920 178.154 176.300 -0.110 0.000 1.064 226 M CA 1.034 56.288 55.300 -0.078 0.000 1.102 226 M CB -1.062 31.478 32.600 -0.101 0.000 1.369 226 M HN 0.261 nan 8.290 nan 0.000 0.408 227 L N -0.490 120.693 121.223 -0.067 0.000 2.275 227 L HA -0.186 4.158 4.340 0.006 0.000 0.215 227 L C 1.702 178.547 176.870 -0.042 0.000 1.119 227 L CA 0.654 55.457 54.840 -0.061 0.000 0.790 227 L CB -0.559 41.482 42.059 -0.029 0.000 0.919 227 L HN 0.251 nan 8.230 nan 0.000 0.443 228 D N -0.045 120.341 120.400 -0.022 0.000 2.347 228 D HA -0.076 4.567 4.640 0.006 0.000 0.215 228 D C 1.861 178.167 176.300 0.010 0.000 0.976 228 D CA 0.897 54.897 54.000 -0.000 0.000 0.884 228 D CB 0.424 41.232 40.800 0.014 0.000 0.915 228 D HN 0.328 nan 8.370 nan 0.000 0.526 229 K N -0.250 120.144 120.400 -0.011 0.000 2.387 229 K HA 0.082 4.406 4.320 0.006 0.000 0.197 229 K C 0.840 177.431 176.600 -0.015 0.000 1.127 229 K CA 0.015 56.331 56.287 0.048 0.000 0.950 229 K CB 1.246 33.831 32.500 0.141 0.000 1.017 229 K HN -0.048 nan 8.250 nan 0.000 0.519 230 V N -0.384 119.387 119.914 -0.239 0.000 2.997 230 V HA 0.250 4.373 4.120 0.006 0.000 0.311 230 V C 0.115 176.121 176.094 -0.146 0.000 1.066 230 V CA -0.542 61.504 62.300 -0.423 0.000 1.039 230 V CB 1.588 32.990 31.823 -0.700 0.000 1.081 230 V HN 0.098 nan 8.190 nan 0.000 0.467 231 N N 0.048 118.699 118.700 -0.081 0.000 2.432 231 N HA 0.188 4.932 4.740 0.006 0.000 0.174 231 N C -0.076 175.400 175.510 -0.056 0.000 1.037 231 N CA 0.427 53.459 53.050 -0.029 0.000 0.892 231 N CB 0.269 38.772 38.487 0.026 0.000 1.049 231 N HN 0.834 nan 8.380 nan 0.000 0.442 232 E N 0.127 120.271 120.200 -0.093 0.000 2.340 232 E HA 0.381 4.735 4.350 0.006 0.000 0.273 232 E C -1.340 175.170 176.600 -0.150 0.000 0.891 232 E CA -0.547 55.795 56.400 -0.096 0.000 0.757 232 E CB 2.861 32.523 29.700 -0.062 0.000 1.231 232 E HN -0.029 nan 8.360 nan 0.000 0.439 233 M N 3.259 122.773 119.600 -0.143 0.000 2.326 233 M HA 0.468 4.951 4.480 0.006 0.000 0.292 233 M C -1.900 174.284 176.300 -0.194 0.000 1.081 233 M CA -0.545 54.648 55.300 -0.178 0.000 0.919 233 M CB 1.448 33.944 32.600 -0.174 0.000 1.634 233 M HN 0.542 nan 8.290 nan 0.000 0.451 234 I N 5.284 125.700 120.570 -0.256 0.000 2.353 234 I HA 0.383 4.557 4.170 0.006 0.000 0.293 234 I C -0.806 175.110 176.117 -0.335 0.000 0.992 234 I CA -0.577 60.521 61.300 -0.337 0.000 1.268 234 I CB 1.602 39.250 38.000 -0.586 0.000 1.387 234 I HN 0.650 nan 8.210 nan 0.000 0.478 235 I N 5.717 126.092 120.570 -0.326 0.000 2.354 235 I HA 0.471 4.645 4.170 0.006 0.000 0.286 235 I C 0.460 176.414 176.117 -0.271 0.000 1.007 235 I CA -0.020 61.063 61.300 -0.362 0.000 1.167 235 I CB 1.387 39.006 38.000 -0.635 0.000 1.320 235 I HN 0.642 nan 8.210 nan 0.000 0.458 236 G N 3.129 111.801 108.800 -0.213 0.000 3.042 236 G HA2 0.784 4.748 3.960 0.006 0.000 0.278 236 G HA3 0.784 4.748 3.960 0.006 0.000 0.278 236 G C -0.167 174.711 174.900 -0.037 0.000 1.371 236 G CA -0.403 44.636 45.100 -0.101 0.000 1.009 236 G HN 0.920 nan 8.290 nan 0.000 0.523 237 G N -1.433 107.389 108.800 0.037 0.000 2.698 237 G HA2 0.258 4.222 3.960 0.006 0.000 0.233 237 G HA3 0.258 4.222 3.960 0.006 0.000 0.233 237 G C 1.277 176.179 174.900 0.003 0.000 1.352 237 G CA 0.448 45.590 45.100 0.069 0.000 0.879 237 G HN 1.865 nan 8.290 nan 0.000 0.567 238 G N -0.084 108.777 108.800 0.102 0.000 2.448 238 G HA2 0.049 4.013 3.960 0.006 0.000 0.219 238 G HA3 0.049 4.013 3.960 0.006 0.000 0.219 238 G C 1.952 176.937 174.900 0.141 0.000 1.127 238 G CA 2.214 47.433 45.100 0.197 0.000 0.766 238 G HN 1.533 nan 8.290 nan 0.000 0.552 239 M N 0.224 119.870 119.600 0.076 0.000 2.279 239 M HA 0.218 4.702 4.480 0.006 0.000 0.264 239 M C 2.512 178.900 176.300 0.146 0.000 1.062 239 M CA 1.573 56.941 55.300 0.114 0.000 1.099 239 M CB -0.442 32.229 32.600 0.118 0.000 1.394 239 M HN 0.115 nan 8.290 nan 0.000 0.426 240 A N 1.108 123.897 122.820 -0.051 0.000 1.986 240 A HA -0.144 4.180 4.320 0.006 0.000 0.220 240 A C 1.804 179.370 177.584 -0.031 0.000 1.171 240 A CA 1.775 53.748 52.037 -0.106 0.000 0.640 240 A CB -1.371 17.483 19.000 -0.244 0.000 0.811 240 A HN 0.675 nan 8.150 nan 0.000 0.451 241 F N 0.142 120.187 119.950 0.158 0.000 2.234 241 F HA -0.121 4.410 4.527 0.006 0.000 0.299 241 F C 2.691 178.629 175.800 0.231 0.000 1.087 241 F CA 1.369 59.439 58.000 0.116 0.000 1.340 241 F CB -0.771 38.250 39.000 0.034 0.000 1.031 241 F HN 0.119 nan 8.300 nan 0.000 0.500 242 T N 0.452 115.222 114.554 0.360 0.000 2.643 242 T HA -0.188 4.166 4.350 0.006 0.000 0.264 242 T C 1.706 176.516 174.700 0.184 0.000 1.045 242 T CA 1.568 63.794 62.100 0.210 0.000 1.155 242 T CB -0.718 68.074 68.868 -0.127 0.000 0.863 242 T HN 0.087 nan 8.240 nan 0.000 0.420 243 F N 1.146 121.140 119.950 0.072 0.000 2.087 243 F HA -0.114 4.417 4.527 0.006 0.000 0.299 243 F C 2.223 178.082 175.800 0.098 0.000 1.100 243 F CA 1.076 59.115 58.000 0.065 0.000 1.226 243 F CB -0.644 38.374 39.000 0.029 0.000 0.983 243 F HN 0.075 nan 8.300 nan 0.000 0.479 244 L N -0.240 121.167 121.223 0.305 0.000 2.056 244 L HA -0.201 4.142 4.340 0.006 0.000 0.207 244 L C 2.400 179.384 176.870 0.190 0.000 1.078 244 L CA 1.385 56.362 54.840 0.229 0.000 0.749 244 L CB -0.634 41.560 42.059 0.226 0.000 0.901 244 L HN 0.065 nan 8.230 nan 0.000 0.433 245 K N -0.012 120.518 120.400 0.217 0.000 2.103 245 K HA -0.155 4.169 4.320 0.006 0.000 0.207 245 K C 1.885 178.563 176.600 0.131 0.000 1.048 245 K CA 1.422 57.801 56.287 0.153 0.000 0.930 245 K CB 0.064 32.654 32.500 0.150 0.000 0.716 245 K HN 0.078 nan 8.250 nan 0.000 0.444 246 V N 0.817 120.825 119.914 0.157 0.000 2.535 246 V HA -0.105 4.018 4.120 0.006 0.000 0.246 246 V C 2.042 178.180 176.094 0.074 0.000 1.045 246 V CA 1.159 63.518 62.300 0.100 0.000 1.058 246 V CB -0.120 31.734 31.823 0.052 0.000 0.689 246 V HN 0.292 nan 8.190 nan 0.000 0.461 247 L N -0.175 121.106 121.223 0.096 0.000 2.307 247 L HA 0.092 4.435 4.340 0.006 0.000 0.211 247 L C 1.344 178.264 176.870 0.084 0.000 1.099 247 L CA 1.197 56.092 54.840 0.092 0.000 0.816 247 L CB -0.170 41.967 42.059 0.130 0.000 0.952 247 L HN 0.403 nan 8.230 nan 0.000 0.455 248 N N -1.185 117.571 118.700 0.093 0.000 2.118 248 N HA 0.077 4.821 4.740 0.006 0.000 0.226 248 N C -0.374 175.175 175.510 0.066 0.000 1.305 248 N CA -0.169 52.929 53.050 0.081 0.000 0.890 248 N CB 0.499 39.046 38.487 0.101 0.000 1.118 248 N HN 0.006 nan 8.380 nan 0.000 0.511 249 N N 0.907 119.643 118.700 0.059 0.000 2.708 249 N HA -0.241 4.503 4.740 0.006 0.000 0.251 249 N C -0.607 174.923 175.510 0.033 0.000 1.017 249 N CA 0.323 53.394 53.050 0.035 0.000 0.742 249 N CB -0.728 37.769 38.487 0.016 0.000 0.943 249 N HN 0.444 nan 8.380 nan 0.000 0.539 250 M N 0.628 120.266 119.600 0.062 0.000 2.249 250 M HA 0.017 4.501 4.480 0.006 0.000 0.340 250 M C 0.519 176.830 176.300 0.018 0.000 1.166 250 M CA 0.328 55.666 55.300 0.063 0.000 1.115 250 M CB 0.512 33.180 32.600 0.113 0.000 1.606 250 M HN 0.105 nan 8.290 nan 0.000 0.448 251 E N 4.143 124.344 120.200 0.002 0.000 2.194 251 E HA 0.205 4.559 4.350 0.006 0.000 0.284 251 E C 0.091 176.656 176.600 -0.059 0.000 1.035 251 E CA -0.042 56.337 56.400 -0.036 0.000 0.836 251 E CB 0.311 29.995 29.700 -0.026 0.000 1.070 251 E HN 0.606 nan 8.360 nan 0.000 0.401 252 I N 2.061 122.569 120.570 -0.104 0.000 4.025 252 I HA 0.503 4.677 4.170 0.006 0.000 0.336 252 I C 1.029 177.012 176.117 -0.223 0.000 1.390 252 I CA -0.030 61.154 61.300 -0.194 0.000 1.099 252 I CB -0.063 37.844 38.000 -0.155 0.000 1.049 252 I HN 0.658 nan 8.210 nan 0.000 0.394 253 G N 2.901 111.629 108.800 -0.119 0.000 2.611 253 G HA2 -0.431 3.533 3.960 0.006 0.000 0.301 253 G HA3 -0.431 3.533 3.960 0.006 0.000 0.301 253 G C 0.740 175.588 174.900 -0.087 0.000 1.233 253 G CA 1.153 46.215 45.100 -0.065 0.000 0.993 253 G HN 0.685 nan 8.290 nan 0.000 0.553 254 T N -1.382 113.129 114.554 -0.072 0.000 3.163 254 T HA 0.558 4.912 4.350 0.006 0.000 0.252 254 T C 1.067 175.693 174.700 -0.124 0.000 1.056 254 T CA 0.985 63.041 62.100 -0.074 0.000 0.947 254 T CB -0.100 68.740 68.868 -0.047 0.000 1.016 254 T HN 0.906 nan 8.240 nan 0.000 0.554 255 S N 1.670 117.225 115.700 -0.241 0.000 2.580 255 S HA 0.314 4.787 4.470 0.006 0.000 0.266 255 S C 0.547 175.071 174.600 -0.126 0.000 1.354 255 S CA -0.723 57.267 58.200 -0.351 0.000 1.008 255 S CB 0.241 62.848 63.200 -0.989 0.000 0.898 255 S HN 0.455 nan 8.310 nan 0.000 0.555 256 L N 1.817 123.022 121.223 -0.030 0.000 2.559 256 L HA 0.130 4.474 4.340 0.006 0.000 0.282 256 L C -0.385 176.613 176.870 0.214 0.000 1.232 256 L CA 0.552 55.439 54.840 0.080 0.000 0.885 256 L CB -0.276 41.843 42.059 0.099 0.000 1.131 256 L HN 0.589 nan 8.230 nan 0.000 0.498 257 F N 3.153 123.115 119.950 0.020 0.000 2.573 257 F HA 0.258 4.789 4.527 0.007 0.000 0.316 257 F C -0.568 175.241 175.800 0.014 0.000 1.148 257 F CA -1.030 56.990 58.000 0.033 0.000 0.940 257 F CB 1.396 40.402 39.000 0.010 0.000 1.214 257 F HN 0.316 nan 8.300 nan 0.000 0.448 258 D N 5.054 125.033 120.400 -0.700 0.000 2.479 258 D HA 0.115 4.758 4.640 0.006 0.000 0.218 258 D C 0.921 176.788 176.300 -0.722 0.000 1.131 258 D CA 0.193 53.897 54.000 -0.492 0.000 0.916 258 D CB 1.009 41.620 40.800 -0.314 0.000 1.022 258 D HN 0.865 nan 8.370 nan 0.000 0.515 259 E N 2.131 122.073 120.200 -0.430 0.000 2.160 259 E HA -0.190 4.164 4.350 0.006 0.000 0.195 259 E C 1.039 177.537 176.600 -0.169 0.000 0.991 259 E CA 1.202 57.478 56.400 -0.207 0.000 0.810 259 E CB 0.477 30.200 29.700 0.037 0.000 0.742 259 E HN 0.425 nan 8.360 nan 0.000 0.466 260 E N -0.777 119.326 120.200 -0.162 0.000 2.086 260 E HA -0.049 4.305 4.350 0.006 0.000 0.190 260 E C 2.143 178.651 176.600 -0.154 0.000 0.975 260 E CA 0.918 57.246 56.400 -0.120 0.000 0.813 260 E CB -0.473 29.178 29.700 -0.081 0.000 0.768 260 E HN 0.374 nan 8.360 nan 0.000 0.457 261 G N 1.616 110.296 108.800 -0.201 0.000 2.450 261 G HA2 -0.231 3.733 3.960 0.006 0.000 0.220 261 G HA3 -0.231 3.733 3.960 0.006 0.000 0.220 261 G C 1.743 176.472 174.900 -0.286 0.000 1.130 261 G CA 1.196 46.166 45.100 -0.216 0.000 0.760 261 G HN 0.355 nan 8.290 nan 0.000 0.557 262 A N 1.092 123.707 122.820 -0.342 0.000 1.940 262 A HA -0.081 4.243 4.320 0.006 0.000 0.219 262 A C 2.267 179.754 177.584 -0.162 0.000 1.176 262 A CA 1.997 53.867 52.037 -0.279 0.000 0.631 262 A CB -0.350 18.520 19.000 -0.217 0.000 0.814 262 A HN 0.416 nan 8.150 nan 0.000 0.446 263 K N -0.666 119.661 120.400 -0.121 0.000 2.365 263 K HA -0.032 4.292 4.320 0.006 0.000 0.199 263 K C 1.065 177.613 176.600 -0.087 0.000 1.045 263 K CA 1.279 57.522 56.287 -0.073 0.000 0.962 263 K CB -0.168 32.303 32.500 -0.049 0.000 0.759 263 K HN 0.752 nan 8.250 nan 0.000 0.469 264 I N -4.007 116.488 120.570 -0.126 0.000 4.082 264 I HA 0.065 4.238 4.170 0.006 0.000 0.337 264 I C 1.213 177.238 176.117 -0.155 0.000 1.352 264 I CA 0.034 61.267 61.300 -0.112 0.000 1.097 264 I CB -0.131 37.821 38.000 -0.082 0.000 1.048 264 I HN -0.299 nan 8.210 nan 0.000 0.393 265 V N 1.634 121.388 119.914 -0.267 0.000 2.324 265 V HA -0.346 3.778 4.120 0.006 0.000 0.250 265 V C 2.736 178.744 176.094 -0.143 0.000 1.060 265 V CA 2.576 64.645 62.300 -0.384 0.000 1.042 265 V CB -0.876 30.604 31.823 -0.572 0.000 0.650 265 V HN 0.659 nan 8.190 nan 0.000 0.450 266 K N 0.059 120.404 120.400 -0.091 0.000 2.044 266 K HA -0.267 4.057 4.320 0.006 0.000 0.210 266 K C 1.801 178.395 176.600 -0.011 0.000 1.049 266 K CA 2.199 58.468 56.287 -0.031 0.000 0.927 266 K CB -0.301 32.184 32.500 -0.025 0.000 0.713 266 K HN 0.520 nan 8.250 nan 0.000 0.443 267 D N 0.876 121.263 120.400 -0.022 0.000 2.117 267 D HA -0.149 4.495 4.640 0.006 0.000 0.198 267 D C 2.108 178.416 176.300 0.013 0.000 0.982 267 D CA 1.111 55.108 54.000 -0.006 0.000 0.828 267 D CB -0.193 40.598 40.800 -0.014 0.000 0.967 267 D HN 0.294 nan 8.370 nan 0.000 0.464 268 L N 0.127 121.364 121.223 0.024 0.000 2.046 268 L HA -0.141 4.203 4.340 0.006 0.000 0.208 268 L C 2.504 179.429 176.870 0.091 0.000 1.077 268 L CA 0.765 55.651 54.840 0.076 0.000 0.747 268 L CB -0.403 41.750 42.059 0.156 0.000 0.896 268 L HN -0.007 nan 8.230 nan 0.000 0.432 269 M N -0.720 118.940 119.600 0.100 0.000 2.175 269 M HA -0.134 4.349 4.480 0.006 0.000 0.264 269 M C 2.603 178.933 176.300 0.051 0.000 1.063 269 M CA 1.398 56.754 55.300 0.093 0.000 1.119 269 M CB -1.302 31.360 32.600 0.103 0.000 1.377 269 M HN 0.214 nan 8.290 nan 0.000 0.415 270 S N 0.405 116.126 115.700 0.036 0.000 2.356 270 S HA -0.187 4.287 4.470 0.006 0.000 0.223 270 S C 2.047 176.659 174.600 0.020 0.000 1.032 270 S CA 1.676 59.890 58.200 0.023 0.000 1.005 270 S CB -0.098 63.111 63.200 0.015 0.000 0.867 270 S HN 0.468 nan 8.310 nan 0.000 0.449 271 K N 0.552 120.964 120.400 0.021 0.000 2.057 271 K HA -0.057 4.267 4.320 0.006 0.000 0.207 271 K C 2.154 178.761 176.600 0.012 0.000 1.049 271 K CA 1.226 57.522 56.287 0.015 0.000 0.931 271 K CB -0.540 31.969 32.500 0.015 0.000 0.714 271 K HN 0.386 nan 8.250 nan 0.000 0.440 272 A N 1.548 124.378 122.820 0.017 0.000 1.865 272 A HA -0.263 4.061 4.320 0.006 0.000 0.217 272 A C 2.072 179.659 177.584 0.005 0.000 1.191 272 A CA 2.003 54.044 52.037 0.006 0.000 0.623 272 A CB -0.775 18.234 19.000 0.015 0.000 0.826 272 A HN 0.643 nan 8.150 nan 0.000 0.444 273 E N 0.309 120.517 120.200 0.013 0.000 2.110 273 E HA -0.282 4.072 4.350 0.006 0.000 0.193 273 E C 1.977 178.581 176.600 0.008 0.000 0.988 273 E CA 1.685 58.091 56.400 0.011 0.000 0.804 273 E CB -0.184 29.525 29.700 0.016 0.000 0.745 273 E HN 0.728 nan 8.360 nan 0.000 0.458 274 K N -0.127 120.278 120.400 0.008 0.000 2.288 274 K HA -0.055 4.268 4.320 0.006 0.000 0.201 274 K C 1.111 177.714 176.600 0.005 0.000 1.048 274 K CA 1.438 57.729 56.287 0.007 0.000 0.956 274 K CB 0.104 32.608 32.500 0.008 0.000 0.746 274 K HN 0.002 nan 8.250 nan 0.000 0.461 275 N N 0.381 119.083 118.700 0.003 0.000 2.336 275 N HA 0.103 4.847 4.740 0.006 0.000 0.189 275 N C 0.328 175.837 175.510 -0.002 0.000 1.113 275 N CA 0.836 53.886 53.050 -0.000 0.000 0.858 275 N CB 0.979 39.463 38.487 -0.005 0.000 0.970 275 N HN 0.479 nan 8.380 nan 0.000 0.471 276 G N -0.009 108.791 108.800 -0.001 0.000 2.198 276 G HA2 -0.263 3.700 3.960 0.006 0.000 0.260 276 G HA3 -0.263 3.700 3.960 0.006 0.000 0.260 276 G C -0.227 174.667 174.900 -0.010 0.000 1.025 276 G CA 0.237 45.336 45.100 -0.002 0.000 0.769 276 G HN 0.184 nan 8.290 nan 0.000 0.507 277 V N 0.757 120.661 119.914 -0.017 0.000 2.408 277 V HA 0.295 4.419 4.120 0.006 0.000 0.267 277 V C 0.962 177.038 176.094 -0.030 0.000 1.047 277 V CA -0.223 62.057 62.300 -0.034 0.000 0.937 277 V CB 1.445 33.237 31.823 -0.051 0.000 0.999 277 V HN 0.435 nan 8.190 nan 0.000 0.472 278 K N 5.853 126.233 120.400 -0.033 0.000 2.349 278 K HA 0.297 4.620 4.320 0.006 0.000 0.288 278 K C -0.612 175.961 176.600 -0.045 0.000 1.058 278 K CA -0.532 55.738 56.287 -0.029 0.000 0.953 278 K CB 0.389 32.875 32.500 -0.023 0.000 0.997 278 K HN 0.470 nan 8.250 nan 0.000 0.477 279 I N 4.143 124.691 120.570 -0.037 0.000 2.331 279 I HA 0.134 4.308 4.170 0.006 0.000 0.292 279 I C -0.028 176.060 176.117 -0.048 0.000 0.998 279 I CA -0.322 60.942 61.300 -0.060 0.000 1.267 279 I CB 1.401 39.373 38.000 -0.047 0.000 1.386 279 I HN 0.599 nan 8.210 nan 0.000 0.476 280 T N 7.636 122.151 114.554 -0.064 0.000 2.809 280 T HA 0.556 4.909 4.350 0.006 0.000 0.296 280 T C 0.155 174.863 174.700 0.013 0.000 1.015 280 T CA -0.398 61.699 62.100 -0.005 0.000 0.954 280 T CB 0.951 69.840 68.868 0.034 0.000 0.950 280 T HN 0.254 nan 8.240 nan 0.000 0.450 281 L N 5.083 126.324 121.223 0.030 0.000 2.375 281 L HA 0.528 4.872 4.340 0.006 0.000 0.268 281 L C -1.805 175.127 176.870 0.104 0.000 1.058 281 L CA -2.547 52.322 54.840 0.048 0.000 0.803 281 L CB 1.159 43.236 42.059 0.031 0.000 1.212 281 L HN 0.329 nan 8.230 nan 0.000 0.451 282 P HA 0.007 nan 4.420 nan 0.000 0.272 282 P C 0.212 177.446 177.300 -0.111 0.000 1.223 282 P CA -0.141 62.905 63.100 -0.090 0.000 0.784 282 P CB 1.168 32.855 31.700 -0.022 0.000 0.923 283 V N -2.202 117.520 119.914 -0.319 0.000 3.605 283 V HA 0.259 4.382 4.120 0.006 0.000 0.284 283 V C 0.029 175.875 176.094 -0.412 0.000 1.386 283 V CA 0.379 62.546 62.300 -0.222 0.000 1.053 283 V CB -0.276 31.460 31.823 -0.145 0.000 0.857 283 V HN 0.578 nan 8.190 nan 0.000 0.436 284 D N -0.503 119.333 120.400 -0.940 0.000 2.615 284 D HA 0.562 5.206 4.640 0.006 0.000 0.267 284 D C -1.239 174.243 176.300 -1.363 0.000 1.236 284 D CA -0.618 52.860 54.000 -0.870 0.000 0.839 284 D CB 1.541 42.147 40.800 -0.324 0.000 1.380 284 D HN 0.083 nan 8.370 nan 0.000 0.433 285 F N -0.981 119.038 119.950 0.116 0.000 2.619 285 F HA 0.452 4.983 4.527 0.006 0.000 0.308 285 F C -0.379 175.535 175.800 0.190 0.000 1.097 285 F CA -1.224 56.893 58.000 0.195 0.000 0.953 285 F CB 2.289 41.474 39.000 0.308 0.000 1.287 285 F HN 0.095 nan 8.300 nan 0.000 0.446 286 V N 1.922 122.072 119.914 0.393 0.000 2.385 286 V HA 0.431 4.555 4.120 0.006 0.000 0.269 286 V C 0.202 176.585 176.094 0.482 0.000 1.043 286 V CA -0.462 62.085 62.300 0.410 0.000 0.906 286 V CB 0.945 33.034 31.823 0.443 0.000 0.995 286 V HN 0.893 nan 8.190 nan 0.000 0.467 287 T N 2.493 117.313 114.554 0.443 0.000 2.936 287 T HA 0.902 5.256 4.350 0.006 0.000 0.282 287 T C -0.251 174.801 174.700 0.587 0.000 1.003 287 T CA -0.401 61.965 62.100 0.443 0.000 1.005 287 T CB 2.131 71.239 68.868 0.399 0.000 1.097 287 T HN 1.055 nan 8.240 nan 0.000 0.532 288 A N 0.720 123.830 122.820 0.484 0.000 2.572 288 A HA 0.609 4.933 4.320 0.006 0.000 0.295 288 A C 0.440 177.922 177.584 -0.169 0.000 1.072 288 A CA -0.529 51.675 52.037 0.279 0.000 0.691 288 A CB 1.409 20.495 19.000 0.145 0.000 1.291 288 A HN 0.871 nan 8.150 nan 0.000 0.404 289 D N 0.574 120.557 120.400 -0.695 0.000 2.347 289 D HA 0.044 4.687 4.640 0.006 0.000 0.213 289 D C 0.328 176.348 176.300 -0.466 0.000 0.985 289 D CA 0.936 54.286 54.000 -1.083 0.000 0.879 289 D CB 0.028 40.070 40.800 -1.265 0.000 0.919 289 D HN 0.681 nan 8.370 nan 0.000 0.526 290 K N -1.621 118.645 120.400 -0.224 0.000 2.597 290 K HA 0.261 4.584 4.320 0.006 0.000 0.282 290 K C -1.495 175.141 176.600 0.060 0.000 0.975 290 K CA -0.999 55.243 56.287 -0.075 0.000 0.867 290 K CB 0.364 32.813 32.500 -0.085 0.000 1.465 290 K HN -0.122 nan 8.250 nan 0.000 0.417 291 F N 2.040 121.980 119.950 -0.017 0.000 2.600 291 F HA 0.208 4.739 4.527 0.006 0.000 0.345 291 F C -0.887 174.979 175.800 0.111 0.000 1.271 291 F CA 0.633 58.694 58.000 0.101 0.000 1.138 291 F CB 0.126 39.196 39.000 0.117 0.000 1.449 291 F HN 0.710 nan 8.300 nan 0.000 0.645 292 D N 2.941 123.149 120.400 -0.320 0.000 2.886 292 D HA 0.034 4.678 4.640 0.006 0.000 0.216 292 D C 0.523 176.227 176.300 -0.993 0.000 1.256 292 D CA -0.482 53.104 54.000 -0.690 0.000 0.844 292 D CB 1.344 41.942 40.800 -0.338 0.000 1.669 292 D HN 0.491 nan 8.370 nan 0.000 0.513 293 E N 1.714 120.787 120.200 -1.880 0.000 2.147 293 E HA -0.232 4.122 4.350 0.006 0.000 0.199 293 E C 0.322 176.621 176.600 -0.503 0.000 1.005 293 E CA 1.177 56.721 56.400 -1.427 0.000 0.810 293 E CB 0.150 28.982 29.700 -1.447 0.000 0.736 293 E HN 0.336 nan 8.360 nan 0.000 0.460 294 N N -0.027 118.434 118.700 -0.398 0.000 2.273 294 N HA 0.157 4.900 4.740 0.006 0.000 0.231 294 N C -0.571 174.863 175.510 -0.127 0.000 1.134 294 N CA 0.287 53.208 53.050 -0.215 0.000 0.856 294 N CB 0.952 39.323 38.487 -0.194 0.000 1.068 294 N HN 0.079 nan 8.380 nan 0.000 0.510 295 A N 1.130 123.904 122.820 -0.076 0.000 2.492 295 A HA 0.112 4.435 4.320 0.006 0.000 0.236 295 A C 0.586 178.193 177.584 0.038 0.000 1.078 295 A CA 0.152 52.182 52.037 -0.013 0.000 0.773 295 A CB 0.477 19.518 19.000 0.068 0.000 1.023 295 A HN 0.162 nan 8.150 nan 0.000 0.504 296 K N 0.224 120.623 120.400 -0.002 0.000 2.202 296 K HA 0.439 4.763 4.320 0.006 0.000 0.264 296 K C 0.297 177.059 176.600 0.270 0.000 1.010 296 K CA 0.368 56.714 56.287 0.099 0.000 0.940 296 K CB 0.794 33.353 32.500 0.099 0.000 0.983 296 K HN 0.847 nan 8.250 nan 0.000 0.475 297 T N -1.612 113.171 114.554 0.382 0.000 2.907 297 T HA 0.780 5.134 4.350 0.006 0.000 0.292 297 T C 0.050 175.009 174.700 0.431 0.000 1.043 297 T CA -0.822 61.561 62.100 0.472 0.000 1.003 297 T CB 2.049 71.075 68.868 0.263 0.000 1.084 297 T HN 0.658 nan 8.240 nan 0.000 0.483 298 G N 0.730 109.754 108.800 0.374 0.000 2.782 298 G HA2 0.689 4.653 3.960 0.006 0.000 0.304 298 G HA3 0.689 4.653 3.960 0.006 0.000 0.304 298 G C -1.946 173.035 174.900 0.134 0.000 1.315 298 G CA -1.087 44.080 45.100 0.111 0.000 0.791 298 G HN 1.011 nan 8.290 nan 0.000 0.519 299 Q N -1.286 118.542 119.800 0.046 0.000 2.379 299 Q HA 0.771 5.114 4.340 0.006 0.000 0.278 299 Q C -1.157 174.885 176.000 0.069 0.000 1.068 299 Q CA -1.223 54.634 55.803 0.090 0.000 0.816 299 Q CB 2.605 31.379 28.738 0.060 0.000 1.387 299 Q HN 1.374 nan 8.270 nan 0.000 0.413 300 A N 0.887 123.800 122.820 0.155 0.000 2.606 300 A HA 0.827 5.151 4.320 0.006 0.000 0.293 300 A C -0.680 177.049 177.584 0.243 0.000 1.082 300 A CA -0.352 51.792 52.037 0.179 0.000 0.685 300 A CB 1.959 21.089 19.000 0.216 0.000 1.284 300 A HN 0.851 nan 8.150 nan 0.000 0.408 301 T N -1.710 112.962 114.554 0.197 0.000 2.940 301 T HA 0.541 4.895 4.350 0.006 0.000 0.288 301 T C 1.010 175.891 174.700 0.303 0.000 1.045 301 T CA 0.001 62.208 62.100 0.178 0.000 1.018 301 T CB 0.890 69.797 68.868 0.065 0.000 1.151 301 T HN 0.787 nan 8.240 nan 0.000 0.529 302 V N 1.191 121.294 119.914 0.314 0.000 2.332 302 V HA -0.150 3.974 4.120 0.006 0.000 0.248 302 V C 3.111 179.294 176.094 0.149 0.000 1.055 302 V CA 2.487 64.952 62.300 0.275 0.000 1.038 302 V CB -1.600 30.360 31.823 0.229 0.000 0.651 302 V HN 1.068 nan 8.190 nan 0.000 0.450 303 A N 0.576 123.458 122.820 0.104 0.000 1.933 303 A HA -0.188 4.136 4.320 0.006 0.000 0.218 303 A C 2.507 180.123 177.584 0.052 0.000 1.175 303 A CA 2.197 54.272 52.037 0.064 0.000 0.628 303 A CB -0.619 18.406 19.000 0.041 0.000 0.814 303 A HN 0.697 nan 8.150 nan 0.000 0.444 304 S N -1.413 114.323 115.700 0.060 0.000 2.470 304 S HA 0.391 4.864 4.470 0.006 0.000 0.225 304 S C 1.253 175.873 174.600 0.034 0.000 1.006 304 S CA 0.950 59.172 58.200 0.036 0.000 0.934 304 S CB -0.937 62.280 63.200 0.028 0.000 0.778 304 S HN 2.085 nan 8.310 nan 0.000 0.517 305 G N 0.874 109.712 108.800 0.063 0.000 2.819 305 G HA2 -0.172 3.792 3.960 0.006 0.000 0.682 305 G HA3 -0.172 3.792 3.960 0.006 0.000 0.682 305 G C -0.601 174.315 174.900 0.026 0.000 1.481 305 G CA -0.314 44.811 45.100 0.042 0.000 0.904 305 G HN 0.570 nan 8.290 nan 0.000 0.563 306 I N 2.316 122.881 120.570 -0.009 0.000 2.396 306 I HA 0.313 4.486 4.170 0.006 0.000 0.292 306 I C -1.656 174.443 176.117 -0.031 0.000 0.999 306 I CA -2.015 59.270 61.300 -0.025 0.000 1.310 306 I CB 1.799 39.748 38.000 -0.085 0.000 1.404 306 I HN 0.283 nan 8.210 nan 0.000 0.496 307 P HA 0.134 nan 4.420 nan 0.000 0.274 307 P C -0.643 176.711 177.300 0.089 0.000 1.237 307 P CA -0.426 62.643 63.100 -0.052 0.000 0.793 307 P CB 0.551 32.111 31.700 -0.233 0.000 0.977 308 A N 1.764 124.635 122.820 0.085 0.000 2.561 308 A HA 0.372 4.695 4.320 0.006 0.000 0.234 308 A C 1.560 179.280 177.584 0.227 0.000 1.055 308 A CA 0.832 52.934 52.037 0.109 0.000 0.756 308 A CB -1.528 17.512 19.000 0.066 0.000 0.986 308 A HN 0.906 nan 8.150 nan 0.000 0.505 309 G N 0.050 108.932 108.800 0.137 0.000 2.189 309 G HA2 -0.271 3.693 3.960 0.006 0.000 0.267 309 G HA3 -0.271 3.693 3.960 0.006 0.000 0.267 309 G C -0.156 174.767 174.900 0.038 0.000 0.975 309 G CA 0.792 45.942 45.100 0.083 0.000 0.644 309 G HN 0.845 nan 8.290 nan 0.000 0.537 310 W N 0.455 121.736 121.300 -0.031 0.000 2.689 310 W HA 0.802 5.465 4.660 0.006 0.000 0.340 310 W C 0.556 177.023 176.519 -0.086 0.000 1.060 310 W CA -0.950 56.379 57.345 -0.027 0.000 1.218 310 W CB 1.075 30.532 29.460 -0.005 0.000 1.410 310 W HN 0.277 nan 8.180 nan 0.000 0.528 311 M N 1.563 121.234 119.600 0.119 0.000 2.530 311 M HA 0.832 5.316 4.480 0.006 0.000 0.307 311 M C 0.026 176.297 176.300 -0.048 0.000 1.161 311 M CA -0.926 54.330 55.300 -0.074 0.000 0.903 311 M CB 1.890 34.437 32.600 -0.088 0.000 1.711 311 M HN 0.495 nan 8.290 nan 0.000 0.451 312 G N 2.524 111.161 108.800 -0.272 0.000 2.333 312 G HA2 0.566 4.530 3.960 0.006 0.000 0.290 312 G HA3 0.566 4.530 3.960 0.006 0.000 0.290 312 G C -0.091 174.948 174.900 0.232 0.000 1.150 312 G CA -0.700 44.435 45.100 0.059 0.000 0.895 312 G HN 0.864 nan 8.290 nan 0.000 0.444 313 L N 1.323 122.686 121.223 0.233 0.000 2.966 313 L HA 0.340 4.683 4.340 0.006 0.000 0.262 313 L C -0.073 176.974 176.870 0.295 0.000 1.165 313 L CA 0.042 54.938 54.840 0.094 0.000 0.978 313 L CB 0.706 42.426 42.059 -0.565 0.000 1.337 313 L HN 0.435 nan 8.230 nan 0.000 0.563 314 D N -0.694 119.970 120.400 0.441 0.000 2.623 314 D HA 0.239 4.882 4.640 0.006 0.000 0.241 314 D C -0.687 175.854 176.300 0.403 0.000 1.241 314 D CA -0.427 53.827 54.000 0.422 0.000 0.788 314 D CB 1.923 42.995 40.800 0.454 0.000 1.413 314 D HN 0.059 nan 8.370 nan 0.000 0.429 315 C N 0.763 120.222 119.300 0.266 0.000 2.580 315 C HA 0.973 5.437 4.460 0.006 0.000 0.371 315 C C 1.226 176.221 174.990 0.007 0.000 1.308 315 C CA -0.028 59.030 59.018 0.067 0.000 2.428 315 C CB 0.072 27.769 27.740 -0.073 0.000 2.529 315 C HN 0.503 nan 8.230 nan 0.000 0.657 316 G N 0.619 109.327 108.800 -0.154 0.000 2.606 316 G HA2 0.610 4.573 3.960 0.006 0.000 0.262 316 G HA3 0.610 4.573 3.960 0.006 0.000 0.262 316 G C -1.576 173.234 174.900 -0.150 0.000 1.394 316 G CA -0.489 44.554 45.100 -0.096 0.000 1.044 316 G HN 0.572 nan 8.290 nan 0.000 0.553 317 P HA -0.017 nan 4.420 nan 0.000 0.217 317 P C 1.181 178.392 177.300 -0.147 0.000 1.151 317 P CA 0.857 63.894 63.100 -0.105 0.000 0.828 317 P CB 0.376 32.039 31.700 -0.062 0.000 0.788 318 E N 0.170 120.270 120.200 -0.167 0.000 2.106 318 E HA -0.067 4.287 4.350 0.006 0.000 0.192 318 E C 2.242 178.681 176.600 -0.269 0.000 0.984 318 E CA 0.923 57.216 56.400 -0.178 0.000 0.806 318 E CB -0.755 28.852 29.700 -0.155 0.000 0.750 318 E HN 0.199 nan 8.360 nan 0.000 0.458 319 S N 0.484 115.952 115.700 -0.386 0.000 2.368 319 S HA -0.091 4.383 4.470 0.006 0.000 0.225 319 S C 2.143 176.268 174.600 -0.792 0.000 1.030 319 S CA 1.084 58.893 58.200 -0.652 0.000 0.999 319 S CB -0.137 62.607 63.200 -0.759 0.000 0.844 319 S HN 0.158 nan 8.310 nan 0.000 0.459 320 S N 1.241 116.657 115.700 -0.473 0.000 2.382 320 S HA -0.103 4.371 4.470 0.006 0.000 0.228 320 S C 1.880 176.375 174.600 -0.175 0.000 1.027 320 S CA 1.135 59.166 58.200 -0.281 0.000 0.991 320 S CB -0.217 62.910 63.200 -0.122 0.000 0.823 320 S HN 0.543 nan 8.310 nan 0.000 0.469 321 K N 1.423 121.723 120.400 -0.167 0.000 2.057 321 K HA -0.100 4.224 4.320 0.006 0.000 0.207 321 K C 1.845 178.389 176.600 -0.094 0.000 1.049 321 K CA 1.253 57.478 56.287 -0.103 0.000 0.931 321 K CB -0.112 32.333 32.500 -0.091 0.000 0.714 321 K HN 0.202 nan 8.250 nan 0.000 0.440 322 K N -0.437 119.874 120.400 -0.148 0.000 2.097 322 K HA -0.130 4.194 4.320 0.006 0.000 0.205 322 K C 2.172 178.795 176.600 0.039 0.000 1.050 322 K CA 1.231 57.470 56.287 -0.080 0.000 0.938 322 K CB -0.203 32.230 32.500 -0.111 0.000 0.718 322 K HN 0.158 nan 8.250 nan 0.000 0.442 323 Y N 0.915 121.145 120.300 -0.117 0.000 2.165 323 Y HA -0.169 4.385 4.550 0.007 0.000 0.286 323 Y C 2.521 178.339 175.900 -0.136 0.000 1.155 323 Y CA 0.598 58.608 58.100 -0.149 0.000 1.164 323 Y CB -1.158 37.189 38.460 -0.188 0.000 0.978 323 Y HN 0.059 nan 8.280 nan 0.000 0.513 324 A N 0.060 122.914 122.820 0.058 0.000 1.940 324 A HA -0.225 4.099 4.320 0.006 0.000 0.219 324 A C 2.176 179.756 177.584 -0.007 0.000 1.176 324 A CA 1.796 53.834 52.037 0.001 0.000 0.631 324 A CB -0.713 18.280 19.000 -0.012 0.000 0.814 324 A HN 0.517 nan 8.150 nan 0.000 0.446 325 E N -0.375 119.822 120.200 -0.005 0.000 2.085 325 E HA -0.135 4.219 4.350 0.006 0.000 0.194 325 E C 2.316 178.910 176.600 -0.010 0.000 0.994 325 E CA 1.119 57.513 56.400 -0.009 0.000 0.801 325 E CB -0.270 29.424 29.700 -0.011 0.000 0.743 325 E HN 0.639 nan 8.360 nan 0.000 0.453 326 A N 0.614 123.429 122.820 -0.009 0.000 1.898 326 A HA -0.120 4.203 4.320 0.006 0.000 0.216 326 A C 2.475 180.039 177.584 -0.034 0.000 1.181 326 A CA 1.017 53.039 52.037 -0.024 0.000 0.620 326 A CB -0.614 18.363 19.000 -0.039 0.000 0.819 326 A HN 0.122 nan 8.150 nan 0.000 0.442 327 V N -0.036 119.849 119.914 -0.048 0.000 2.324 327 V HA -0.258 3.866 4.120 0.006 0.000 0.250 327 V C 2.698 178.779 176.094 -0.021 0.000 1.060 327 V CA 2.527 64.798 62.300 -0.049 0.000 1.042 327 V CB -1.266 30.515 31.823 -0.071 0.000 0.650 327 V HN 0.601 nan 8.190 nan 0.000 0.450 328 T N -0.607 113.938 114.554 -0.016 0.000 2.867 328 T HA -0.133 4.221 4.350 0.006 0.000 0.268 328 T C 1.968 176.665 174.700 -0.004 0.000 1.057 328 T CA 1.128 63.223 62.100 -0.008 0.000 1.136 328 T CB -0.213 68.650 68.868 -0.008 0.000 0.874 328 T HN 0.459 nan 8.240 nan 0.000 0.466 329 R N 0.968 121.466 120.500 -0.003 0.000 2.236 329 R HA 0.283 4.627 4.340 0.006 0.000 0.208 329 R C 1.048 177.355 176.300 0.011 0.000 1.036 329 R CA 0.050 56.152 56.100 0.003 0.000 1.001 329 R CB -0.016 30.285 30.300 0.001 0.000 0.896 329 R HN 0.237 nan 8.270 nan 0.000 0.464 330 A N 1.355 124.182 122.820 0.012 0.000 2.388 330 A HA 0.131 4.454 4.320 0.006 0.000 0.257 330 A C 0.606 178.206 177.584 0.026 0.000 1.095 330 A CA -0.190 51.866 52.037 0.032 0.000 0.791 330 A CB 0.559 19.583 19.000 0.040 0.000 1.029 330 A HN 0.037 nan 8.150 nan 0.000 0.489 331 K N 0.330 120.749 120.400 0.031 0.000 2.334 331 K HA 0.082 4.405 4.320 0.006 0.000 0.195 331 K C 0.533 177.132 176.600 -0.003 0.000 1.045 331 K CA 0.648 56.941 56.287 0.010 0.000 1.004 331 K CB 0.429 32.930 32.500 0.002 0.000 0.837 331 K HN 0.832 nan 8.250 nan 0.000 0.510 332 Q N 0.546 120.355 119.800 0.015 0.000 2.347 332 Q HA 0.466 4.809 4.340 0.006 0.000 0.271 332 Q C -1.609 174.459 176.000 0.113 0.000 1.064 332 Q CA -0.464 55.324 55.803 -0.025 0.000 0.800 332 Q CB 1.821 30.424 28.738 -0.226 0.000 1.304 332 Q HN -0.002 nan 8.270 nan 0.000 0.438 333 I N 3.163 123.796 120.570 0.105 0.000 2.447 333 I HA 0.395 4.568 4.170 0.006 0.000 0.287 333 I C -0.985 175.259 176.117 0.213 0.000 1.023 333 I CA -0.910 60.495 61.300 0.176 0.000 1.083 333 I CB 2.199 40.257 38.000 0.096 0.000 1.245 333 I HN 0.340 nan 8.210 nan 0.000 0.434 334 V N 5.574 125.691 119.914 0.339 0.000 2.409 334 V HA 0.365 4.489 4.120 0.006 0.000 0.291 334 V C -1.236 175.038 176.094 0.301 0.000 1.020 334 V CA -0.444 62.041 62.300 0.310 0.000 0.848 334 V CB 1.788 33.867 31.823 0.427 0.000 0.990 334 V HN 0.649 nan 8.190 nan 0.000 0.430 335 W N 6.605 127.930 121.300 0.041 0.000 2.471 335 W HA 0.558 5.221 4.660 0.006 0.000 0.318 335 W C -0.752 175.763 176.519 -0.006 0.000 1.034 335 W CA -1.306 56.029 57.345 -0.015 0.000 1.224 335 W CB 1.233 30.659 29.460 -0.057 0.000 1.335 335 W HN 0.516 nan 8.180 nan 0.000 0.452 336 N N 4.230 123.117 118.700 0.312 0.000 2.519 336 N HA 0.500 5.244 4.740 0.006 0.000 0.286 336 N C -0.561 175.013 175.510 0.106 0.000 1.079 336 N CA 0.447 53.551 53.050 0.090 0.000 0.878 336 N CB 1.584 40.133 38.487 0.103 0.000 1.375 336 N HN 0.822 nan 8.380 nan 0.000 0.514 337 G N 3.483 112.265 108.800 -0.030 0.000 2.907 337 G HA2 -0.133 3.830 3.960 0.006 0.000 0.686 337 G HA3 -0.133 3.830 3.960 0.006 0.000 0.686 337 G C -3.240 171.732 174.900 0.119 0.000 1.115 337 G CA -1.025 44.095 45.100 0.034 0.000 0.760 337 G HN 0.397 nan 8.290 nan 0.000 0.620 338 P HA 0.403 nan 4.420 nan 0.000 0.276 338 P C 1.152 178.569 177.300 0.195 0.000 1.244 338 P CA 0.299 63.453 63.100 0.090 0.000 0.801 338 P CB 1.352 33.063 31.700 0.019 0.000 1.006 339 V N -2.187 117.857 119.914 0.217 0.000 3.649 339 V HA 0.523 4.647 4.120 0.006 0.000 0.275 339 V C 0.656 176.890 176.094 0.232 0.000 1.281 339 V CA 0.755 63.166 62.300 0.184 0.000 1.143 339 V CB -0.672 31.243 31.823 0.155 0.000 0.892 339 V HN 0.760 nan 8.190 nan 0.000 0.441 340 G N -0.897 108.063 108.800 0.268 0.000 2.495 340 G HA2 0.451 4.415 3.960 0.006 0.000 0.294 340 G HA3 0.451 4.415 3.960 0.006 0.000 0.294 340 G C -1.158 173.949 174.900 0.345 0.000 1.397 340 G CA -0.152 45.134 45.100 0.310 0.000 0.790 340 G HN 0.184 nan 8.290 nan 0.000 0.486 341 V N 2.323 122.420 119.914 0.305 0.000 2.055 341 V HA 0.132 4.256 4.120 0.006 0.000 0.248 341 V C 1.360 177.592 176.094 0.230 0.000 1.476 341 V CA 0.243 62.643 62.300 0.167 0.000 1.417 341 V CB -1.659 30.155 31.823 -0.016 0.000 1.465 341 V HN 0.629 nan 8.190 nan 0.000 0.502 342 F N -0.216 119.791 119.950 0.096 0.000 2.641 342 F HA 0.055 4.585 4.527 0.006 0.000 0.298 342 F C 1.678 177.530 175.800 0.086 0.000 1.146 342 F CA 0.632 58.707 58.000 0.125 0.000 1.464 342 F CB -0.145 38.923 39.000 0.114 0.000 1.101 342 F HN 0.325 nan 8.300 nan 0.000 0.585 343 E N 0.257 120.137 120.200 -0.532 0.000 2.204 343 E HA -0.129 4.224 4.350 0.006 0.000 0.194 343 E C -0.107 176.495 176.600 0.004 0.000 0.989 343 E CA 0.574 56.705 56.400 -0.448 0.000 0.824 343 E CB -0.015 29.342 29.700 -0.572 0.000 0.756 343 E HN 0.400 nan 8.360 nan 0.000 0.477 344 W N 1.180 122.502 121.300 0.036 0.000 2.349 344 W HA 0.165 4.829 4.660 0.007 0.000 0.309 344 W C 1.212 177.768 176.519 0.062 0.000 1.083 344 W CA -1.265 56.126 57.345 0.077 0.000 1.224 344 W CB 1.113 30.711 29.460 0.230 0.000 1.256 344 W HN -0.019 nan 8.180 nan 0.000 0.461 345 E N 3.370 123.687 120.200 0.195 0.000 2.097 345 E HA -0.229 4.125 4.350 0.006 0.000 0.196 345 E C 2.111 178.701 176.600 -0.016 0.000 1.000 345 E CA 2.296 58.748 56.400 0.086 0.000 0.804 345 E CB -0.049 29.674 29.700 0.038 0.000 0.740 345 E HN 0.448 nan 8.360 nan 0.000 0.454 346 A N -0.858 121.830 122.820 -0.220 0.000 2.032 346 A HA -0.139 4.185 4.320 0.006 0.000 0.221 346 A C 1.360 178.599 177.584 -0.575 0.000 1.165 346 A CA 1.477 53.172 52.037 -0.569 0.000 0.645 346 A CB -0.547 17.808 19.000 -1.074 0.000 0.807 346 A HN 0.357 nan 8.150 nan 0.000 0.453 347 F N -2.479 117.622 119.950 0.252 0.000 2.791 347 F HA 0.475 5.006 4.527 0.006 0.000 0.316 347 F C 1.586 177.544 175.800 0.263 0.000 1.134 347 F CA 0.212 58.373 58.000 0.269 0.000 1.222 347 F CB 0.475 39.671 39.000 0.326 0.000 1.034 347 F HN 0.152 nan 8.300 nan 0.000 0.516 348 A N -0.001 123.017 122.820 0.330 0.000 2.220 348 A HA 0.144 4.468 4.320 0.006 0.000 0.211 348 A C 2.123 179.857 177.584 0.249 0.000 1.176 348 A CA 0.116 52.346 52.037 0.322 0.000 0.834 348 A CB -0.147 19.021 19.000 0.281 0.000 0.868 348 A HN 0.275 nan 8.150 nan 0.000 0.488 349 R N -0.319 120.299 120.500 0.197 0.000 2.092 349 R HA -0.080 4.263 4.340 0.006 0.000 0.231 349 R C 2.291 178.675 176.300 0.140 0.000 1.119 349 R CA 1.181 57.366 56.100 0.143 0.000 0.970 349 R CB -0.385 29.975 30.300 0.101 0.000 0.864 349 R HN 0.494 nan 8.270 nan 0.000 0.440 350 G N -0.089 108.810 108.800 0.166 0.000 2.402 350 G HA2 -0.233 3.731 3.960 0.006 0.000 0.216 350 G HA3 -0.233 3.731 3.960 0.006 0.000 0.216 350 G C 1.332 176.335 174.900 0.173 0.000 1.162 350 G CA 1.121 46.312 45.100 0.152 0.000 0.777 350 G HN 0.230 nan 8.290 nan 0.000 0.539 351 T N 0.753 115.431 114.554 0.207 0.000 2.788 351 T HA -0.052 4.301 4.350 0.006 0.000 0.268 351 T C 2.349 177.172 174.700 0.206 0.000 1.044 351 T CA 1.383 63.608 62.100 0.209 0.000 1.139 351 T CB -0.118 68.804 68.868 0.091 0.000 0.867 351 T HN 0.310 nan 8.240 nan 0.000 0.454 352 K N 1.104 121.606 120.400 0.170 0.000 2.057 352 K HA 0.097 4.420 4.320 0.006 0.000 0.206 352 K C 2.708 179.378 176.600 0.117 0.000 1.050 352 K CA 1.087 57.459 56.287 0.142 0.000 0.935 352 K CB -0.253 32.324 32.500 0.127 0.000 0.715 352 K HN 0.263 nan 8.250 nan 0.000 0.439 353 A N 1.604 124.483 122.820 0.099 0.000 1.902 353 A HA -0.161 4.162 4.320 0.006 0.000 0.217 353 A C 2.098 179.711 177.584 0.049 0.000 1.181 353 A CA 1.132 53.207 52.037 0.064 0.000 0.623 353 A CB -0.511 18.516 19.000 0.045 0.000 0.818 353 A HN 0.192 nan 8.150 nan 0.000 0.443 354 L N -1.173 120.078 121.223 0.046 0.000 2.017 354 L HA -0.143 4.201 4.340 0.006 0.000 0.208 354 L C 2.416 179.283 176.870 -0.005 0.000 1.073 354 L CA 2.692 57.483 54.840 -0.081 0.000 0.745 354 L CB -0.759 41.131 42.059 -0.282 0.000 0.894 354 L HN 0.438 nan 8.230 nan 0.000 0.432 355 M N -0.160 119.577 119.600 0.227 0.000 2.082 355 M HA -0.250 4.234 4.480 0.006 0.000 0.258 355 M C 1.813 178.197 176.300 0.140 0.000 1.069 355 M CA 1.884 57.365 55.300 0.300 0.000 1.102 355 M CB -0.846 31.896 32.600 0.237 0.000 1.336 355 M HN 0.326 nan 8.290 nan 0.000 0.404 356 D N -0.098 120.357 120.400 0.092 0.000 2.116 356 D HA -0.188 4.456 4.640 0.006 0.000 0.193 356 D C 1.961 178.285 176.300 0.040 0.000 0.998 356 D CA 1.520 55.554 54.000 0.057 0.000 0.836 356 D CB -0.390 40.437 40.800 0.044 0.000 0.951 356 D HN 0.454 nan 8.370 nan 0.000 0.449 357 E N 0.370 120.584 120.200 0.023 0.000 2.072 357 E HA -0.081 4.273 4.350 0.006 0.000 0.191 357 E C 2.497 179.102 176.600 0.009 0.000 0.985 357 E CA 0.249 56.651 56.400 0.003 0.000 0.801 357 E CB -0.343 29.342 29.700 -0.025 0.000 0.750 357 E HN 0.176 nan 8.360 nan 0.000 0.452 358 V N 1.165 121.095 119.914 0.026 0.000 2.343 358 V HA -0.204 3.920 4.120 0.006 0.000 0.247 358 V C 2.565 178.693 176.094 0.056 0.000 1.051 358 V CA 1.218 63.551 62.300 0.056 0.000 1.036 358 V CB -0.480 31.433 31.823 0.151 0.000 0.654 358 V HN 0.057 nan 8.190 nan 0.000 0.451 359 V N -0.319 119.631 119.914 0.059 0.000 2.343 359 V HA -0.265 3.859 4.120 0.006 0.000 0.247 359 V C 2.451 178.561 176.094 0.026 0.000 1.051 359 V CA 1.964 64.288 62.300 0.040 0.000 1.036 359 V CB -0.670 31.178 31.823 0.042 0.000 0.654 359 V HN 0.528 nan 8.190 nan 0.000 0.451 360 K N 0.098 120.512 120.400 0.023 0.000 2.097 360 K HA -0.135 4.188 4.320 0.006 0.000 0.206 360 K C 2.285 178.892 176.600 0.012 0.000 1.049 360 K CA 1.428 57.723 56.287 0.015 0.000 0.933 360 K CB -0.377 32.130 32.500 0.012 0.000 0.717 360 K HN 0.487 nan 8.250 nan 0.000 0.442 361 A N 1.075 123.903 122.820 0.013 0.000 1.902 361 A HA -0.144 4.180 4.320 0.006 0.000 0.217 361 A C 2.212 179.803 177.584 0.011 0.000 1.181 361 A CA 1.956 54.000 52.037 0.010 0.000 0.623 361 A CB -0.889 18.117 19.000 0.010 0.000 0.818 361 A HN 0.253 nan 8.150 nan 0.000 0.443 362 T N 0.450 115.013 114.554 0.015 0.000 2.684 362 T HA -0.145 4.208 4.350 0.006 0.000 0.267 362 T C 2.170 176.876 174.700 0.009 0.000 1.036 362 T CA 1.801 63.908 62.100 0.012 0.000 1.148 362 T CB -0.476 68.400 68.868 0.013 0.000 0.863 362 T HN 0.489 nan 8.240 nan 0.000 0.436 363 S N 1.234 116.940 115.700 0.009 0.000 2.420 363 S HA -0.096 4.378 4.470 0.006 0.000 0.237 363 S C 1.939 176.542 174.600 0.004 0.000 1.023 363 S CA 0.922 59.127 58.200 0.007 0.000 0.991 363 S CB -0.259 62.946 63.200 0.007 0.000 0.792 363 S HN 0.476 nan 8.310 nan 0.000 0.488 364 R N 0.299 120.802 120.500 0.004 0.000 2.323 364 R HA 0.132 4.476 4.340 0.006 0.000 0.198 364 R C 1.585 177.885 176.300 0.001 0.000 0.988 364 R CA 0.575 56.676 56.100 0.002 0.000 1.041 364 R CB -0.098 30.204 30.300 0.002 0.000 0.926 364 R HN 0.503 nan 8.270 nan 0.000 0.476 365 G N 0.287 109.088 108.800 0.001 0.000 2.179 365 G HA2 -0.251 3.713 3.960 0.006 0.000 0.220 365 G HA3 -0.251 3.713 3.960 0.006 0.000 0.220 365 G C 0.235 175.134 174.900 -0.002 0.000 0.990 365 G CA -0.292 44.807 45.100 -0.001 0.000 0.646 365 G HN 0.317 nan 8.290 nan 0.000 0.517 366 C N 1.289 120.590 119.300 0.001 0.000 2.605 366 C HA 0.625 5.088 4.460 0.006 0.000 0.404 366 C C 1.253 176.243 174.990 -0.001 0.000 1.284 366 C CA -0.731 58.286 59.018 -0.001 0.000 2.199 366 C CB 0.030 27.773 27.740 0.005 0.000 2.647 366 C HN 0.418 nan 8.230 nan 0.000 0.604 367 I N 3.095 123.659 120.570 -0.010 0.000 2.416 367 I HA 0.295 4.468 4.170 0.006 0.000 0.288 367 I C 0.616 176.728 176.117 -0.009 0.000 1.051 367 I CA 0.683 61.976 61.300 -0.012 0.000 1.375 367 I CB 0.534 38.513 38.000 -0.035 0.000 1.407 367 I HN 0.803 nan 8.210 nan 0.000 0.516 368 T N 4.716 119.265 114.554 -0.008 0.000 2.840 368 T HA 0.694 5.048 4.350 0.006 0.000 0.287 368 T C -0.582 174.095 174.700 -0.037 0.000 0.991 368 T CA -0.607 61.497 62.100 0.007 0.000 0.964 368 T CB 1.102 69.988 68.868 0.030 0.000 0.954 368 T HN 0.306 nan 8.240 nan 0.000 0.438 369 I N 4.869 125.426 120.570 -0.021 0.000 2.389 369 I HA 0.541 4.714 4.170 0.006 0.000 0.288 369 I C -0.084 176.018 176.117 -0.025 0.000 0.999 369 I CA -1.235 60.007 61.300 -0.095 0.000 1.129 369 I CB 1.552 39.460 38.000 -0.154 0.000 1.288 369 I HN 0.746 nan 8.210 nan 0.000 0.444 370 I N 2.369 122.870 120.570 -0.115 0.000 2.846 370 I HA 0.914 5.087 4.170 0.006 0.000 0.307 370 I C 0.167 176.182 176.117 -0.171 0.000 1.053 370 I CA -0.657 60.560 61.300 -0.139 0.000 1.050 370 I CB 2.010 39.868 38.000 -0.237 0.000 1.239 370 I HN 0.504 nan 8.210 nan 0.000 0.439 371 G N 1.657 110.342 108.800 -0.190 0.000 2.522 371 G HA2 0.603 4.567 3.960 0.006 0.000 0.304 371 G HA3 0.603 4.567 3.960 0.006 0.000 0.304 371 G C -0.051 174.786 174.900 -0.106 0.000 1.210 371 G CA -0.501 44.549 45.100 -0.083 0.000 0.960 371 G HN 1.015 nan 8.290 nan 0.000 0.497 387 K N -0.028 120.366 120.400 -0.009 0.000 2.367 387 K HA 0.226 4.549 4.320 0.006 0.000 0.194 387 K C 0.575 177.174 176.600 -0.001 0.000 1.027 387 K CA 0.429 56.716 56.287 -0.000 0.000 1.075 387 K CB 1.341 33.844 32.500 0.005 0.000 0.845 387 K HN 0.266 nan 8.250 nan 0.000 0.529 388 V N -3.240 116.664 119.914 -0.017 0.000 3.078 388 V HA 0.347 4.471 4.120 0.006 0.000 0.311 388 V C 1.104 177.171 176.094 -0.044 0.000 1.138 388 V CA -0.730 61.556 62.300 -0.024 0.000 1.007 388 V CB 1.975 33.778 31.823 -0.033 0.000 1.045 388 V HN -0.078 nan 8.190 nan 0.000 0.432 389 S N 0.568 116.240 115.700 -0.048 0.000 2.359 389 S HA -0.097 4.377 4.470 0.006 0.000 0.224 389 S C 0.562 175.048 174.600 -0.190 0.000 1.035 389 S CA 2.196 60.363 58.200 -0.055 0.000 1.018 389 S CB -0.451 62.744 63.200 -0.009 0.000 0.876 389 S HN 1.156 nan 8.310 nan 0.000 0.448 390 H N -0.314 118.493 119.070 -0.438 0.000 3.017 390 H HA 0.492 5.054 4.556 0.010 0.000 0.340 390 H C -1.677 173.424 175.328 -0.378 0.000 1.014 390 H CA -0.706 54.949 56.048 -0.656 0.000 1.341 390 H CB 0.973 29.927 29.762 -1.347 0.000 1.739 390 H HN -0.089 nan 8.280 nan 0.000 0.506 391 V N 4.632 124.204 119.914 -0.570 0.000 2.334 391 V HA 0.243 4.367 4.120 0.006 0.000 0.267 391 V C 0.668 176.344 176.094 -0.697 0.000 1.040 391 V CA -0.431 61.575 62.300 -0.490 0.000 0.866 391 V CB 0.781 32.448 31.823 -0.259 0.000 1.019 391 V HN 0.845 nan 8.190 nan 0.000 0.468 392 S N 3.552 118.874 115.700 -0.630 0.000 2.564 392 S HA 0.121 4.595 4.470 0.006 0.000 0.278 392 S C 1.419 175.988 174.600 -0.051 0.000 1.333 392 S CA 0.176 58.176 58.200 -0.334 0.000 1.048 392 S CB 0.972 64.231 63.200 0.097 0.000 0.900 392 S HN 0.990 nan 8.310 nan 0.000 0.505 393 T N 1.708 116.319 114.554 0.096 0.000 3.107 393 T HA 0.205 4.559 4.350 0.006 0.000 0.249 393 T C 1.772 176.621 174.700 0.248 0.000 1.096 393 T CA 0.384 62.580 62.100 0.160 0.000 1.012 393 T CB -0.215 68.772 68.868 0.199 0.000 0.977 393 T HN 0.639 nan 8.240 nan 0.000 0.527 394 G N 1.484 110.512 108.800 0.379 0.000 2.422 394 G HA2 0.296 4.260 3.960 0.006 0.000 0.218 394 G HA3 0.296 4.260 3.960 0.006 0.000 0.218 394 G C 1.298 176.206 174.900 0.013 0.000 1.146 394 G CA 0.372 45.656 45.100 0.307 0.000 0.769 394 G HN 0.978 nan 8.290 nan 0.000 0.547 395 G N -0.043 108.776 108.800 0.032 0.000 2.622 395 G HA2 -0.153 3.811 3.960 0.006 0.000 0.307 395 G HA3 -0.153 3.811 3.960 0.006 0.000 0.307 395 G C 1.530 176.347 174.900 -0.139 0.000 1.226 395 G CA 1.126 46.209 45.100 -0.029 0.000 0.997 395 G HN 1.277 nan 8.290 nan 0.000 0.551 396 G N 0.074 108.762 108.800 -0.187 0.000 2.450 396 G HA2 0.184 4.148 3.960 0.006 0.000 0.220 396 G HA3 0.184 4.148 3.960 0.006 0.000 0.220 396 G C 2.119 176.541 174.900 -0.798 0.000 1.130 396 G CA 2.985 47.868 45.100 -0.362 0.000 0.760 396 G HN 1.831 nan 8.290 nan 0.000 0.557 397 A N 0.732 122.970 122.820 -0.970 0.000 1.898 397 A HA 0.038 4.362 4.320 0.006 0.000 0.216 397 A C 2.709 179.946 177.584 -0.579 0.000 1.181 397 A CA 2.151 53.654 52.037 -0.891 0.000 0.620 397 A CB -0.612 17.898 19.000 -0.816 0.000 0.819 397 A HN 0.301 nan 8.150 nan 0.000 0.442 398 S N -0.474 114.986 115.700 -0.400 0.000 2.370 398 S HA -0.164 4.310 4.470 0.006 0.000 0.226 398 S C 1.874 176.293 174.600 -0.302 0.000 1.033 398 S CA 1.526 59.528 58.200 -0.331 0.000 1.011 398 S CB -0.451 62.705 63.200 -0.072 0.000 0.852 398 S HN 0.504 nan 8.310 nan 0.000 0.457 399 L N 2.003 123.093 121.223 -0.221 0.000 2.046 399 L HA -0.077 4.267 4.340 0.006 0.000 0.208 399 L C 2.087 178.858 176.870 -0.164 0.000 1.077 399 L CA 1.808 56.557 54.840 -0.151 0.000 0.747 399 L CB -0.595 41.392 42.059 -0.120 0.000 0.896 399 L HN 0.258 nan 8.230 nan 0.000 0.432 400 E N -0.684 119.377 120.200 -0.231 0.000 2.107 400 E HA -0.188 4.166 4.350 0.006 0.000 0.191 400 E C 2.319 178.835 176.600 -0.139 0.000 0.982 400 E CA 1.023 57.322 56.400 -0.169 0.000 0.809 400 E CB -0.181 29.417 29.700 -0.170 0.000 0.756 400 E HN 0.509 nan 8.360 nan 0.000 0.459 401 L N 0.757 121.863 121.223 -0.194 0.000 2.046 401 L HA -0.166 4.177 4.340 0.006 0.000 0.208 401 L C 2.211 179.015 176.870 -0.109 0.000 1.077 401 L CA 0.985 55.732 54.840 -0.154 0.000 0.747 401 L CB -0.131 41.783 42.059 -0.242 0.000 0.896 401 L HN 0.196 nan 8.230 nan 0.000 0.432 402 L N -0.896 120.249 121.223 -0.130 0.000 2.610 402 L HA -0.100 4.243 4.340 0.006 0.000 0.232 402 L C 1.248 178.112 176.870 -0.010 0.000 1.149 402 L CA 0.504 55.324 54.840 -0.034 0.000 0.872 402 L CB -0.142 41.910 42.059 -0.013 0.000 0.992 402 L HN 0.269 nan 8.230 nan 0.000 0.447 403 E N -0.598 119.584 120.200 -0.030 0.000 2.558 403 E HA 0.160 4.513 4.350 0.006 0.000 0.205 403 E C 1.284 177.879 176.600 -0.008 0.000 1.006 403 E CA 0.351 56.741 56.400 -0.016 0.000 0.961 403 E CB 0.737 30.420 29.700 -0.028 0.000 1.044 403 E HN 0.379 nan 8.360 nan 0.000 0.465 404 G N 2.134 110.933 108.800 -0.002 0.000 2.212 404 G HA2 -0.328 3.636 3.960 0.006 0.000 0.266 404 G HA3 -0.328 3.636 3.960 0.006 0.000 0.266 404 G C 0.378 175.279 174.900 0.001 0.000 0.978 404 G CA 0.439 45.544 45.100 0.008 0.000 0.632 404 G HN 0.169 nan 8.290 nan 0.000 0.537 405 K N 0.362 120.754 120.400 -0.013 0.000 2.180 405 K HA 0.529 4.853 4.320 0.006 0.000 0.251 405 K C 0.895 177.489 176.600 -0.010 0.000 1.014 405 K CA 0.079 56.359 56.287 -0.013 0.000 0.913 405 K CB 1.719 34.207 32.500 -0.020 0.000 1.008 405 K HN 0.730 nan 8.250 nan 0.000 0.490 406 V N -1.025 118.886 119.914 -0.004 0.000 2.837 406 V HA 0.425 4.548 4.120 0.006 0.000 0.310 406 V C -0.343 175.750 176.094 -0.002 0.000 1.059 406 V CA -0.860 61.442 62.300 0.003 0.000 1.004 406 V CB 0.819 32.646 31.823 0.006 0.000 1.045 406 V HN 0.544 nan 8.190 nan 0.000 0.465 407 L N 4.406 125.632 121.223 0.005 0.000 2.337 407 L HA 0.413 4.757 4.340 0.006 0.000 0.269 407 L C -1.741 175.130 176.870 0.001 0.000 1.018 407 L CA -1.625 53.214 54.840 -0.002 0.000 0.876 407 L CB 1.797 43.860 42.059 0.006 0.000 1.236 407 L HN 0.502 nan 8.230 nan 0.000 0.436 408 P HA -0.161 nan 4.420 nan 0.000 0.217 408 P C 1.566 178.867 177.300 0.001 0.000 1.148 408 P CA 1.083 64.174 63.100 -0.015 0.000 0.828 408 P CB 0.334 32.010 31.700 -0.040 0.000 0.783 409 G N -0.518 108.280 108.800 -0.002 0.000 2.432 409 G HA2 -0.194 3.770 3.960 0.006 0.000 0.219 409 G HA3 -0.194 3.770 3.960 0.006 0.000 0.219 409 G C 1.553 176.494 174.900 0.068 0.000 1.135 409 G CA 0.579 45.700 45.100 0.036 0.000 0.767 409 G HN 0.190 nan 8.290 nan 0.000 0.550 410 V N 0.893 120.844 119.914 0.063 0.000 2.302 410 V HA -0.104 4.020 4.120 0.006 0.000 0.243 410 V C 2.464 178.594 176.094 0.060 0.000 1.036 410 V CA 1.994 64.340 62.300 0.076 0.000 1.020 410 V CB -0.438 31.439 31.823 0.090 0.000 0.657 410 V HN 0.328 nan 8.190 nan 0.000 0.453 411 D N 0.775 121.201 120.400 0.044 0.000 2.149 411 D HA -0.213 4.430 4.640 0.006 0.000 0.194 411 D C 1.943 178.261 176.300 0.031 0.000 1.001 411 D CA 1.775 55.794 54.000 0.032 0.000 0.849 411 D CB -0.152 40.660 40.800 0.020 0.000 0.939 411 D HN 0.406 nan 8.370 nan 0.000 0.449 412 A N -0.392 122.449 122.820 0.034 0.000 2.209 412 A HA 0.105 4.429 4.320 0.006 0.000 0.212 412 A C 0.994 178.607 177.584 0.049 0.000 1.158 412 A CA 0.010 52.065 52.037 0.029 0.000 0.742 412 A CB -0.477 18.531 19.000 0.013 0.000 0.790 412 A HN 0.281 nan 8.150 nan 0.000 0.472 413 L N 0.606 121.874 121.223 0.074 0.000 2.483 413 L HA 0.070 4.414 4.340 0.006 0.000 0.275 413 L C 0.722 177.626 176.870 0.057 0.000 1.220 413 L CA -0.459 54.435 54.840 0.089 0.000 0.833 413 L CB 0.378 42.488 42.059 0.084 0.000 1.102 413 L HN 0.081 nan 8.230 nan 0.000 0.490 414 S N 1.668 117.404 115.700 0.060 0.000 2.552 414 S HA 0.019 4.493 4.470 0.006 0.000 0.289 414 S C 0.116 174.737 174.600 0.034 0.000 1.304 414 S CA -0.546 57.679 58.200 0.040 0.000 1.063 414 S CB -0.031 63.196 63.200 0.044 0.000 0.848 414 S HN 0.473 nan 8.310 nan 0.000 0.499 415 N N 1.995 120.709 118.700 0.025 0.000 2.525 415 N HA 0.304 5.047 4.740 0.006 0.000 0.271 415 N C 0.466 175.989 175.510 0.021 0.000 1.194 415 N CA -0.250 52.813 53.050 0.022 0.000 0.964 415 N CB 0.443 38.940 38.487 0.017 0.000 1.126 415 N HN 0.454 nan 8.380 nan 0.000 0.452 416 I N 0.000 120.582 120.570 0.020 0.000 2.984 416 I HA 0.000 4.174 4.170 0.006 0.000 0.288 416 I CA 0.000 61.311 61.300 0.018 0.000 1.566 416 I CB 0.000 38.010 38.000 0.016 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494