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 2p9q_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALSAKLTLDK VDLKGKRVIM RVDFNVPMKN NQITNNQRIK AAIPSIKHCL DATA SEQUENCE DNGAKSVVLM SHLGRPDGIP MPDKYSLEPV ADELKSLLNK DVIFLKDCVG DATA SEQUENCE PEVEQACANP DNGSIILLEN LRFHVEEEGK GKDSSGKKIS ADPAKVEAFR DATA SEQUENCE ASLSKLGDVY VNDAFGTAHR AHSSMVGVNL PQKASGFLMK KELDYFSKAL DATA SEQUENCE EKPERPFLAI LGGAKVKDKI QLIKNMLDKV NFMIIGGGMA YTFLKELKNM DATA SEQUENCE QIGASLFDEE GATIVKEIME KAEKNGVKIV FPVDFVTGDK FDENAKVGQA DATA SEQUENCE TIESGIPSGW MGLDCGPESI KINAQIVAQA KLIVWNGPIG VFEWDAFAKG DATA SEQUENCE TKALMDEVVK ATSNGCVTII GXXXXXXXXX XXXXEDKVSH VSTGGGASLE DATA SEQUENCE LLEGKILPGV EALSNM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 L N 2.044 123.279 121.223 0.019 0.000 2.737 2 L HA 0.153 4.494 4.340 0.001 0.000 0.246 2 L C 1.460 178.341 176.870 0.019 0.000 1.153 2 L CA 1.680 56.534 54.840 0.024 0.000 0.920 2 L CB -0.657 41.424 42.059 0.036 0.000 1.090 2 L HN 0.629 nan 8.230 nan 0.000 0.430 3 S N -0.637 115.066 115.700 0.006 0.000 2.561 3 S HA 0.085 4.555 4.470 0.001 0.000 0.225 3 S C 1.985 176.582 174.600 -0.005 0.000 0.977 3 S CA 0.612 58.808 58.200 -0.006 0.000 0.926 3 S CB -0.084 63.100 63.200 -0.026 0.000 0.769 3 S HN 0.631 nan 8.310 nan 0.000 0.533 4 A N 1.515 124.336 122.820 0.002 0.000 2.248 4 A HA -0.013 4.308 4.320 0.001 0.000 0.210 4 A C 0.950 178.539 177.584 0.009 0.000 1.174 4 A CA 0.628 52.667 52.037 0.003 0.000 0.750 4 A CB -0.158 18.845 19.000 0.005 0.000 0.780 4 A HN 0.255 nan 8.150 nan 0.000 0.478 5 K N 0.205 120.613 120.400 0.014 0.000 2.258 5 K HA 0.162 4.482 4.320 0.001 0.000 0.264 5 K C 0.053 176.663 176.600 0.017 0.000 1.007 5 K CA -0.515 55.785 56.287 0.022 0.000 0.941 5 K CB 0.697 33.216 32.500 0.032 0.000 0.966 5 K HN 0.245 nan 8.250 nan 0.000 0.480 6 L N 2.418 123.653 121.223 0.021 0.000 2.455 6 L HA 0.052 4.392 4.340 0.001 0.000 0.272 6 L C -0.279 176.597 176.870 0.011 0.000 1.174 6 L CA 0.867 55.717 54.840 0.016 0.000 0.869 6 L CB 0.443 42.514 42.059 0.021 0.000 1.130 6 L HN 0.639 nan 8.230 nan 0.000 0.474 7 T N 5.466 120.023 114.554 0.005 0.000 2.940 7 T HA 0.216 4.567 4.350 0.001 0.000 0.288 7 T C 1.167 175.862 174.700 -0.009 0.000 1.033 7 T CA -0.647 61.455 62.100 0.002 0.000 1.033 7 T CB 2.138 71.011 68.868 0.007 0.000 1.079 7 T HN 0.683 nan 8.240 nan 0.000 0.496 8 L N 1.735 122.941 121.223 -0.028 0.000 2.013 8 L HA -0.161 4.180 4.340 0.001 0.000 0.212 8 L C 2.390 179.185 176.870 -0.124 0.000 1.073 8 L CA 2.159 56.929 54.840 -0.117 0.000 0.753 8 L CB -0.369 41.562 42.059 -0.213 0.000 0.890 8 L HN 0.899 nan 8.230 nan 0.000 0.432 9 D N -0.178 120.220 120.400 -0.003 0.000 2.354 9 D HA -0.256 4.385 4.640 0.001 0.000 0.216 9 D C 1.084 177.444 176.300 0.101 0.000 0.970 9 D CA 1.136 55.194 54.000 0.098 0.000 0.905 9 D CB -0.044 40.852 40.800 0.159 0.000 0.903 9 D HN 0.468 nan 8.370 nan 0.000 0.508 10 K N 0.199 120.629 120.400 0.049 0.000 2.537 10 K HA 0.236 4.556 4.320 0.001 0.000 0.206 10 K C -0.576 176.048 176.600 0.039 0.000 1.041 10 K CA -0.289 56.027 56.287 0.047 0.000 1.090 10 K CB 2.045 34.561 32.500 0.028 0.000 0.833 10 K HN -0.051 nan 8.250 nan 0.000 0.493 11 V N 1.344 121.283 119.914 0.041 0.000 2.472 11 V HA 0.131 4.251 4.120 0.001 0.000 0.290 11 V C -0.187 175.944 176.094 0.062 0.000 1.037 11 V CA -0.852 61.468 62.300 0.034 0.000 0.908 11 V CB 1.693 33.518 31.823 0.003 0.000 0.985 11 V HN 0.153 nan 8.190 nan 0.000 0.454 12 D N 3.993 124.420 120.400 0.044 0.000 2.411 12 D HA 0.277 4.917 4.640 0.001 0.000 0.225 12 D C 0.831 177.154 176.300 0.037 0.000 1.156 12 D CA -0.070 53.956 54.000 0.044 0.000 0.874 12 D CB 1.393 42.211 40.800 0.030 0.000 1.034 12 D HN 0.416 nan 8.370 nan 0.000 0.502 13 L N 2.921 124.173 121.223 0.048 0.000 2.044 13 L HA -0.030 4.310 4.340 0.001 0.000 0.205 13 L C 1.403 178.284 176.870 0.017 0.000 1.075 13 L CA 0.271 55.131 54.840 0.033 0.000 0.747 13 L CB -0.408 41.678 42.059 0.045 0.000 0.903 13 L HN 0.246 nan 8.230 nan 0.000 0.435 14 K N 2.417 122.825 120.400 0.013 0.000 4.546 14 K HA -0.194 4.126 4.320 0.001 0.000 0.278 14 K C 0.594 177.197 176.600 0.004 0.000 0.746 14 K CA 1.086 57.376 56.287 0.005 0.000 0.826 14 K CB -1.439 31.065 32.500 0.006 0.000 1.996 14 K HN 0.598 nan 8.250 nan 0.000 0.387 15 G N 2.320 111.121 108.800 0.001 0.000 2.415 15 G HA2 -0.295 3.665 3.960 0.001 0.000 0.283 15 G HA3 -0.295 3.665 3.960 0.001 0.000 0.283 15 G C -0.448 174.453 174.900 0.003 0.000 1.014 15 G CA 0.654 45.754 45.100 0.001 0.000 1.323 15 G HN 0.550 nan 8.290 nan 0.000 0.502 16 K N -0.392 120.009 120.400 0.003 0.000 2.551 16 K HA 0.435 4.755 4.320 0.001 0.000 0.269 16 K C -0.056 176.545 176.600 0.002 0.000 0.949 16 K CA -1.113 55.176 56.287 0.004 0.000 0.849 16 K CB 1.925 34.430 32.500 0.007 0.000 1.411 16 K HN 0.273 nan 8.250 nan 0.000 0.432 17 R N 1.429 121.930 120.500 0.002 0.000 2.205 17 R HA 0.263 4.603 4.340 0.001 0.000 0.342 17 R C -0.538 175.763 176.300 0.002 0.000 1.058 17 R CA -0.525 55.575 56.100 0.000 0.000 0.904 17 R CB 0.652 30.951 30.300 -0.002 0.000 1.089 17 R HN 0.168 nan 8.270 nan 0.000 0.471 18 V N 5.188 125.100 119.914 -0.003 0.000 2.432 18 V HA 0.208 4.328 4.120 0.001 0.000 0.275 18 V C 0.006 176.097 176.094 -0.005 0.000 1.043 18 V CA -0.664 61.631 62.300 -0.008 0.000 0.925 18 V CB 1.255 33.062 31.823 -0.026 0.000 0.985 18 V HN 0.529 nan 8.190 nan 0.000 0.466 19 I N 6.574 127.153 120.570 0.015 0.000 2.330 19 I HA 0.552 4.722 4.170 0.001 0.000 0.289 19 I C -0.407 175.719 176.117 0.015 0.000 1.001 19 I CA -0.333 60.990 61.300 0.039 0.000 1.193 19 I CB 0.993 39.045 38.000 0.086 0.000 1.345 19 I HN 0.738 nan 8.210 nan 0.000 0.461 20 M N 7.560 127.138 119.600 -0.037 0.000 2.197 20 M HA 0.495 4.975 4.480 0.001 0.000 0.301 20 M C -1.029 175.215 176.300 -0.094 0.000 0.987 20 M CA -0.749 54.471 55.300 -0.132 0.000 0.921 20 M CB 1.184 33.700 32.600 -0.141 0.000 1.569 20 M HN 0.531 nan 8.290 nan 0.000 0.431 21 R N 2.977 123.423 120.500 -0.089 0.000 2.490 21 R HA 0.718 5.058 4.340 0.001 0.000 0.278 21 R C -1.527 174.697 176.300 -0.127 0.000 1.069 21 R CA -0.076 56.010 56.100 -0.023 0.000 1.080 21 R CB 1.417 31.788 30.300 0.119 0.000 1.030 21 R HN 0.709 nan 8.270 nan 0.000 0.491 22 V N 1.304 121.104 119.914 -0.191 0.000 3.253 22 V HA 0.175 4.295 4.120 0.001 0.000 0.300 22 V C -1.676 174.220 176.094 -0.330 0.000 1.398 22 V CA -0.811 61.295 62.300 -0.323 0.000 1.067 22 V CB 2.531 33.996 31.823 -0.597 0.000 1.102 22 V HN 0.811 nan 8.190 nan 0.000 0.455 23 D N 1.957 122.189 120.400 -0.280 0.000 2.485 23 D HA 0.383 5.023 4.640 0.001 0.000 0.221 23 D C -0.510 175.819 176.300 0.047 0.000 1.112 23 D CA 0.007 53.943 54.000 -0.107 0.000 0.911 23 D CB 0.295 41.105 40.800 0.018 0.000 1.019 23 D HN 0.302 nan 8.370 nan 0.000 0.516 24 F N 1.918 121.832 119.950 -0.059 0.000 2.764 24 F HA 0.243 4.770 4.527 0.001 0.000 0.310 24 F C 1.041 176.794 175.800 -0.079 0.000 1.124 24 F CA -0.810 57.165 58.000 -0.043 0.000 1.252 24 F CB -0.621 38.373 39.000 -0.011 0.000 1.010 24 F HN 0.254 nan 8.300 nan 0.000 0.518 25 N N 1.849 120.563 118.700 0.024 0.000 3.243 25 N HA 0.121 4.861 4.740 0.001 0.000 0.310 25 N C 0.038 175.564 175.510 0.027 0.000 1.313 25 N CA 0.009 53.026 53.050 -0.054 0.000 1.204 25 N CB -0.121 38.234 38.487 -0.220 0.000 1.483 25 N HN 0.064 nan 8.380 nan 0.000 0.553 26 V N -1.005 118.943 119.914 0.057 0.000 3.376 26 V HA 0.502 4.623 4.120 0.001 0.000 0.303 26 V C -2.011 174.113 176.094 0.051 0.000 1.100 26 V CA -1.614 60.715 62.300 0.049 0.000 1.126 26 V CB 0.025 31.864 31.823 0.028 0.000 1.085 26 V HN 0.230 nan 8.190 nan 0.000 0.480 27 P HA 0.417 nan 4.420 nan 0.000 0.275 27 P C -0.473 176.856 177.300 0.048 0.000 1.228 27 P CA -0.196 62.934 63.100 0.050 0.000 0.786 27 P CB 0.524 32.249 31.700 0.042 0.000 0.927 28 M N 1.972 121.607 119.600 0.059 0.000 2.644 28 M HA 0.454 4.935 4.480 0.001 0.000 0.304 28 M C -0.348 175.977 176.300 0.041 0.000 1.215 28 M CA -0.667 54.665 55.300 0.052 0.000 0.871 28 M CB 2.489 35.136 32.600 0.077 0.000 1.740 28 M HN 0.183 nan 8.290 nan 0.000 0.464 29 K N 2.712 123.128 120.400 0.027 0.000 2.695 29 K HA 0.218 4.539 4.320 0.001 0.000 0.255 29 K C -0.950 175.655 176.600 0.009 0.000 1.016 29 K CA -0.007 56.291 56.287 0.019 0.000 0.928 29 K CB 0.592 33.101 32.500 0.016 0.000 1.235 29 K HN 0.808 nan 8.250 nan 0.000 0.467 30 N N 3.025 121.729 118.700 0.006 0.000 2.727 30 N HA -0.235 4.506 4.740 0.001 0.000 0.249 30 N C -1.048 174.456 175.510 -0.010 0.000 1.048 30 N CA 1.370 54.417 53.050 -0.005 0.000 0.714 30 N CB -1.097 37.387 38.487 -0.005 0.000 0.959 30 N HN 0.875 nan 8.380 nan 0.000 0.544 31 N N -1.242 117.453 118.700 -0.007 0.000 2.756 31 N HA -0.224 4.516 4.740 0.001 0.000 0.248 31 N C -0.815 174.690 175.510 -0.008 0.000 1.062 31 N CA 1.213 54.257 53.050 -0.010 0.000 0.696 31 N CB -1.087 37.384 38.487 -0.026 0.000 0.946 31 N HN 0.682 nan 8.380 nan 0.000 0.548 32 Q N -0.416 119.383 119.800 -0.000 0.000 2.359 32 Q HA 0.538 4.879 4.340 0.001 0.000 0.274 32 Q C -0.313 175.687 176.000 0.001 0.000 1.074 32 Q CA -0.725 55.074 55.803 -0.006 0.000 0.810 32 Q CB 2.015 30.749 28.738 -0.007 0.000 1.342 32 Q HN 0.281 nan 8.270 nan 0.000 0.427 33 I N 2.513 123.077 120.570 -0.009 0.000 2.573 33 I HA -0.078 4.093 4.170 0.001 0.000 0.295 33 I C 1.043 177.159 176.117 -0.001 0.000 1.141 33 I CA 0.341 61.637 61.300 -0.007 0.000 1.364 33 I CB 0.321 38.305 38.000 -0.028 0.000 1.447 33 I HN 0.812 nan 8.210 nan 0.000 0.571 34 T N 4.069 118.629 114.554 0.011 0.000 2.674 34 T HA -0.132 4.219 4.350 0.001 0.000 0.265 34 T C 1.000 175.707 174.700 0.012 0.000 1.039 34 T CA 1.361 63.469 62.100 0.014 0.000 1.150 34 T CB -0.101 68.782 68.868 0.024 0.000 0.864 34 T HN 0.469 nan 8.240 nan 0.000 0.427 35 N N 1.098 119.807 118.700 0.015 0.000 2.314 35 N HA 0.231 4.971 4.740 0.001 0.000 0.294 35 N C -0.576 174.938 175.510 0.007 0.000 1.029 35 N CA -0.412 52.646 53.050 0.014 0.000 0.845 35 N CB 1.449 39.950 38.487 0.023 0.000 1.321 35 N HN 0.388 nan 8.380 nan 0.000 0.481 36 N N 1.039 119.739 118.700 0.001 0.000 2.200 36 N HA -0.008 4.732 4.740 0.001 0.000 0.224 36 N C 0.948 176.461 175.510 0.005 0.000 1.179 36 N CA -0.140 52.903 53.050 -0.012 0.000 0.877 36 N CB 0.238 38.708 38.487 -0.029 0.000 1.072 36 N HN 0.555 nan 8.380 nan 0.000 0.519 37 Q N 0.902 120.714 119.800 0.021 0.000 2.167 37 Q HA 0.002 4.343 4.340 0.001 0.000 0.202 37 Q C 1.729 177.766 176.000 0.062 0.000 0.970 37 Q CA 0.757 56.580 55.803 0.033 0.000 0.855 37 Q CB -0.099 28.654 28.738 0.025 0.000 0.911 37 Q HN 0.272 nan 8.270 nan 0.000 0.438 38 R N 0.353 120.900 120.500 0.079 0.000 2.152 38 R HA -0.021 4.320 4.340 0.001 0.000 0.232 38 R C 2.092 178.522 176.300 0.217 0.000 1.117 38 R CA 1.515 57.693 56.100 0.131 0.000 0.981 38 R CB -0.223 30.160 30.300 0.138 0.000 0.870 38 R HN 0.426 nan 8.270 nan 0.000 0.451 39 I N 0.530 121.200 120.570 0.167 0.000 2.406 39 I HA -0.192 3.979 4.170 0.001 0.000 0.249 39 I C 2.002 178.207 176.117 0.147 0.000 1.122 39 I CA 1.092 62.487 61.300 0.158 0.000 1.431 39 I CB -0.172 37.726 38.000 -0.171 0.000 1.087 39 I HN 0.009 nan 8.210 nan 0.000 0.424 40 K N 1.266 121.715 120.400 0.082 0.000 2.209 40 K HA -0.073 4.248 4.320 0.001 0.000 0.204 40 K C 2.200 178.858 176.600 0.096 0.000 1.048 40 K CA 1.357 57.686 56.287 0.071 0.000 0.940 40 K CB -0.177 32.349 32.500 0.044 0.000 0.729 40 K HN 0.313 nan 8.250 nan 0.000 0.451 41 A N 1.371 124.258 122.820 0.113 0.000 2.014 41 A HA 0.001 4.321 4.320 0.001 0.000 0.218 41 A C 2.299 179.960 177.584 0.128 0.000 1.163 41 A CA 1.449 53.553 52.037 0.112 0.000 0.652 41 A CB -0.339 18.723 19.000 0.103 0.000 0.808 41 A HN 0.298 nan 8.150 nan 0.000 0.449 42 A N 0.589 123.508 122.820 0.165 0.000 1.897 42 A HA -0.003 4.318 4.320 0.001 0.000 0.215 42 A C 2.055 179.704 177.584 0.109 0.000 1.181 42 A CA 1.408 53.529 52.037 0.140 0.000 0.620 42 A CB -0.714 18.426 19.000 0.233 0.000 0.821 42 A HN 1.081 nan 8.150 nan 0.000 0.443 43 I N -0.226 120.419 120.570 0.126 0.000 2.236 43 I HA -0.147 4.023 4.170 0.001 0.000 0.249 43 I C -0.928 175.224 176.117 0.059 0.000 1.102 43 I CA 2.082 63.433 61.300 0.085 0.000 1.365 43 I CB -1.420 36.625 38.000 0.076 0.000 1.051 43 I HN 0.090 nan 8.210 nan 0.000 0.420 44 P HA -0.115 nan 4.420 nan 0.000 0.216 44 P C 1.905 179.197 177.300 -0.013 0.000 1.150 44 P CA 1.928 65.109 63.100 0.134 0.000 0.837 44 P CB -0.049 31.796 31.700 0.242 0.000 0.786 45 S N -1.141 114.488 115.700 -0.119 0.000 2.362 45 S HA -0.032 4.439 4.470 0.001 0.000 0.221 45 S C 1.842 176.279 174.600 -0.272 0.000 1.032 45 S CA 0.782 58.720 58.200 -0.436 0.000 0.973 45 S CB -0.961 62.077 63.200 -0.270 0.000 0.849 45 S HN 0.073 nan 8.310 nan 0.000 0.465 46 I N 2.354 122.858 120.570 -0.111 0.000 2.151 46 I HA -0.279 3.892 4.170 0.001 0.000 0.243 46 I C 2.928 179.021 176.117 -0.041 0.000 1.080 46 I CA 1.757 63.025 61.300 -0.053 0.000 1.339 46 I CB -0.699 37.309 38.000 0.013 0.000 1.039 46 I HN 0.314 nan 8.210 nan 0.000 0.409 47 K N 0.169 120.552 120.400 -0.028 0.000 2.032 47 K HA -0.278 4.042 4.320 0.001 0.000 0.209 47 K C 2.077 178.662 176.600 -0.026 0.000 1.048 47 K CA 1.996 58.276 56.287 -0.012 0.000 0.927 47 K CB -1.735 30.775 32.500 0.016 0.000 0.712 47 K HN 0.534 nan 8.250 nan 0.000 0.441 48 H N 0.441 119.398 119.070 -0.189 0.000 2.353 48 H HA -0.148 4.409 4.556 0.001 0.000 0.298 48 H C 2.138 177.379 175.328 -0.145 0.000 1.103 48 H CA 2.085 58.009 56.048 -0.207 0.000 1.293 48 H CB -0.748 28.707 29.762 -0.511 0.000 1.372 48 H HN 0.541 nan 8.280 nan 0.000 0.501 49 C N 0.872 120.216 119.300 0.073 0.000 2.418 49 C HA -0.174 4.286 4.460 0.001 0.000 0.280 49 C C 3.087 178.071 174.990 -0.010 0.000 1.223 49 C CA 0.762 59.809 59.018 0.049 0.000 1.736 49 C CB -1.215 26.523 27.740 -0.005 0.000 2.056 49 C HN 0.455 nan 8.230 nan 0.000 0.459 50 L N 1.395 122.606 121.223 -0.021 0.000 1.956 50 L HA -0.134 4.207 4.340 0.001 0.000 0.216 50 L C 1.677 178.521 176.870 -0.043 0.000 1.073 50 L CA 1.987 56.813 54.840 -0.024 0.000 0.762 50 L CB -1.831 40.219 42.059 -0.015 0.000 0.889 50 L HN 0.370 nan 8.230 nan 0.000 0.433 51 D N -0.189 120.175 120.400 -0.060 0.000 2.423 51 D HA -0.108 4.532 4.640 0.001 0.000 0.263 51 D C 1.128 177.354 176.300 -0.124 0.000 1.255 51 D CA 0.509 54.462 54.000 -0.077 0.000 0.965 51 D CB -0.571 40.184 40.800 -0.074 0.000 0.933 51 D HN 0.517 nan 8.370 nan 0.000 0.507 52 N N -1.360 117.272 118.700 -0.114 0.000 1.997 52 N HA 0.130 4.870 4.740 0.001 0.000 0.225 52 N C 0.714 176.191 175.510 -0.056 0.000 1.383 52 N CA 0.408 53.384 53.050 -0.123 0.000 0.770 52 N CB 1.361 39.703 38.487 -0.241 0.000 1.178 52 N HN 0.194 nan 8.380 nan 0.000 0.515 53 G N 0.832 109.610 108.800 -0.036 0.000 2.205 53 G HA2 -0.154 3.806 3.960 0.001 0.000 0.180 53 G HA3 -0.154 3.806 3.960 0.001 0.000 0.180 53 G C 0.126 175.021 174.900 -0.008 0.000 1.004 53 G CA -0.077 45.012 45.100 -0.017 0.000 0.670 53 G HN 0.411 nan 8.290 nan 0.000 0.496 54 A N 0.471 123.286 122.820 -0.009 0.000 2.520 54 A HA 0.595 4.916 4.320 0.001 0.000 0.245 54 A C 1.282 178.863 177.584 -0.004 0.000 1.072 54 A CA 1.498 53.534 52.037 -0.003 0.000 0.761 54 A CB 0.521 19.519 19.000 -0.003 0.000 1.004 54 A HN 0.515 nan 8.150 nan 0.000 0.499 55 K N 1.366 121.764 120.400 -0.002 0.000 2.044 55 K HA 0.017 4.337 4.320 0.001 0.000 0.204 55 K C 0.733 177.333 176.600 -0.000 0.000 1.045 55 K CA 1.419 57.705 56.287 -0.001 0.000 0.951 55 K CB -0.031 32.469 32.500 -0.001 0.000 0.738 55 K HN 0.865 nan 8.250 nan 0.000 0.443 56 S N -0.821 114.879 115.700 -0.001 0.000 2.667 56 S HA 0.586 5.056 4.470 0.001 0.000 0.292 56 S C -0.900 173.699 174.600 -0.001 0.000 1.126 56 S CA -0.993 57.207 58.200 0.001 0.000 0.881 56 S CB 2.424 65.623 63.200 -0.000 0.000 1.132 56 S HN -0.099 nan 8.310 nan 0.000 0.492 57 V N 1.689 121.605 119.914 0.002 0.000 2.462 57 V HA 0.377 4.498 4.120 0.001 0.000 0.288 57 V C -0.894 175.204 176.094 0.006 0.000 1.020 57 V CA -0.639 61.661 62.300 0.000 0.000 0.857 57 V CB 1.494 33.319 31.823 0.003 0.000 1.013 57 V HN 0.834 nan 8.190 nan 0.000 0.431 58 V N 6.565 126.477 119.914 -0.003 0.000 2.385 58 V HA 0.451 4.572 4.120 0.001 0.000 0.269 58 V C -0.027 176.065 176.094 -0.003 0.000 1.043 58 V CA -0.316 61.981 62.300 -0.005 0.000 0.906 58 V CB 1.232 33.046 31.823 -0.015 0.000 0.995 58 V HN 0.611 nan 8.190 nan 0.000 0.467 59 L N 6.864 128.096 121.223 0.015 0.000 2.313 59 L HA 0.719 5.060 4.340 0.001 0.000 0.283 59 L C -0.036 176.841 176.870 0.012 0.000 1.013 59 L CA -0.343 54.506 54.840 0.015 0.000 0.816 59 L CB 1.526 43.639 42.059 0.089 0.000 1.236 59 L HN 0.733 nan 8.230 nan 0.000 0.419 60 M N 2.125 121.713 119.600 -0.020 0.000 2.690 60 M HA 0.917 5.398 4.480 0.001 0.000 0.302 60 M C -0.448 175.841 176.300 -0.018 0.000 1.234 60 M CA -0.309 54.989 55.300 -0.003 0.000 0.853 60 M CB 2.484 35.080 32.600 -0.006 0.000 1.748 60 M HN 0.645 nan 8.290 nan 0.000 0.469 61 S N -0.983 114.744 115.700 0.045 0.000 2.640 61 S HA 0.432 4.902 4.470 0.001 0.000 0.276 61 S C -1.690 173.025 174.600 0.192 0.000 1.170 61 S CA -0.697 57.553 58.200 0.082 0.000 1.046 61 S CB 0.631 63.778 63.200 -0.088 0.000 1.229 61 S HN 1.403 nan 8.310 nan 0.000 0.464 62 H N 0.261 119.373 119.070 0.071 0.000 2.977 62 H HA 0.911 5.467 4.556 0.001 0.000 0.350 62 H C -1.874 173.513 175.328 0.097 0.000 1.238 62 H CA -0.987 55.106 56.048 0.075 0.000 1.124 62 H CB 1.223 31.026 29.762 0.068 0.000 1.866 62 H HN 0.961 nan 8.280 nan 0.000 0.550 63 L N 0.495 121.769 121.223 0.085 0.000 2.472 63 L HA 0.549 4.890 4.340 0.001 0.000 0.260 63 L C 0.607 177.488 176.870 0.019 0.000 0.963 63 L CA 1.182 56.047 54.840 0.041 0.000 0.829 63 L CB 1.683 43.813 42.059 0.119 0.000 1.348 63 L HN 1.281 nan 8.230 nan 0.000 0.408 64 G N 3.429 112.214 108.800 -0.026 0.000 2.633 64 G HA2 -0.256 3.704 3.960 0.001 0.000 0.263 64 G HA3 -0.256 3.704 3.960 0.001 0.000 0.263 64 G C -0.493 174.187 174.900 -0.367 0.000 1.310 64 G CA 0.395 45.328 45.100 -0.278 0.000 0.914 64 G HN 0.805 nan 8.290 nan 0.000 0.569 65 R N 1.179 121.281 120.500 -0.664 0.000 2.983 65 R HA 0.389 4.730 4.340 0.001 0.000 0.300 65 R C -1.351 174.758 176.300 -0.318 0.000 1.367 65 R CA -0.895 55.012 56.100 -0.321 0.000 1.564 65 R CB 1.076 31.310 30.300 -0.110 0.000 1.314 65 R HN 0.426 nan 8.270 nan 0.000 0.622 66 P HA -0.134 nan 4.420 nan 0.000 0.225 66 P C -0.557 176.738 177.300 -0.009 0.000 1.148 66 P CA 0.633 63.718 63.100 -0.025 0.000 0.779 66 P CB 0.309 32.113 31.700 0.174 0.000 0.780 67 D N -0.699 119.681 120.400 -0.034 0.000 2.837 67 D HA -0.157 4.484 4.640 0.001 0.000 0.230 67 D C 0.908 177.177 176.300 -0.051 0.000 1.152 67 D CA 1.537 55.511 54.000 -0.043 0.000 0.736 67 D CB -1.768 39.012 40.800 -0.032 0.000 1.084 67 D HN 0.470 nan 8.370 nan 0.000 0.429 68 G N 0.282 109.061 108.800 -0.036 0.000 2.165 68 G HA2 -0.205 3.755 3.960 0.001 0.000 0.226 68 G HA3 -0.205 3.755 3.960 0.001 0.000 0.226 68 G C 0.250 175.102 174.900 -0.079 0.000 1.035 68 G CA 0.251 45.318 45.100 -0.056 0.000 0.744 68 G HN 0.868 nan 8.290 nan 0.000 0.501 69 I N -3.833 116.678 120.570 -0.099 0.000 2.775 69 I HA 0.670 4.840 4.170 0.001 0.000 0.295 69 I C -2.976 172.929 176.117 -0.354 0.000 1.287 69 I CA -3.062 58.132 61.300 -0.177 0.000 1.029 69 I CB 2.113 40.034 38.000 -0.132 0.000 1.282 69 I HN -0.115 nan 8.210 nan 0.000 0.426 70 P HA 0.377 nan 4.420 nan 0.000 0.271 70 P C -0.873 175.916 177.300 -0.851 0.000 1.218 70 P CA -0.086 62.440 63.100 -0.957 0.000 0.780 70 P CB 0.456 31.893 31.700 -0.439 0.000 0.901 71 M N 3.010 121.872 119.600 -1.230 0.000 2.663 71 M HA 0.154 4.635 4.480 0.001 0.000 0.252 71 M C -2.293 174.010 176.300 0.006 0.000 1.173 71 M CA -0.979 54.092 55.300 -0.382 0.000 0.838 71 M CB 2.145 34.678 32.600 -0.112 0.000 2.811 71 M HN 0.122 nan 8.290 nan 0.000 0.382 72 P HA -0.123 nan 4.420 nan 0.000 0.228 72 P C 0.285 177.669 177.300 0.140 0.000 1.151 72 P CA 1.072 64.341 63.100 0.280 0.000 0.770 72 P CB 0.174 31.998 31.700 0.206 0.000 0.786 73 D N 1.119 121.540 120.400 0.034 0.000 2.036 73 D HA -0.136 4.504 4.640 0.001 0.000 0.236 73 D C 1.641 177.897 176.300 -0.073 0.000 0.976 73 D CA 1.203 55.179 54.000 -0.039 0.000 0.918 73 D CB -0.429 40.313 40.800 -0.097 0.000 1.094 73 D HN 0.320 nan 8.370 nan 0.000 0.459 74 K N -0.131 120.123 120.400 -0.242 0.000 2.432 74 K HA -0.057 4.263 4.320 0.001 0.000 0.196 74 K C 0.524 176.991 176.600 -0.221 0.000 1.038 74 K CA 0.795 56.873 56.287 -0.347 0.000 0.986 74 K CB -0.029 32.102 32.500 -0.615 0.000 0.782 74 K HN 0.239 nan 8.250 nan 0.000 0.485 75 Y N 1.398 121.821 120.300 0.204 0.000 2.734 75 Y HA 0.310 4.860 4.550 0.001 0.000 0.278 75 Y C -0.013 176.072 175.900 0.308 0.000 1.108 75 Y CA -1.336 56.933 58.100 0.281 0.000 1.211 75 Y CB 0.378 39.074 38.460 0.393 0.000 1.182 75 Y HN -0.029 nan 8.280 nan 0.000 0.547 76 S N 0.458 116.357 115.700 0.331 0.000 2.525 76 S HA 0.379 4.849 4.470 0.001 0.000 0.278 76 S C 0.670 175.332 174.600 0.104 0.000 1.234 76 S CA -0.515 57.820 58.200 0.224 0.000 1.058 76 S CB 0.622 63.933 63.200 0.186 0.000 0.983 76 S HN 0.512 nan 8.310 nan 0.000 0.495 77 L N 4.316 125.635 121.223 0.161 0.000 2.713 77 L HA 0.146 4.486 4.340 0.001 0.000 0.245 77 L C 1.920 178.673 176.870 -0.195 0.000 1.169 77 L CA 0.213 55.128 54.840 0.126 0.000 0.962 77 L CB -0.483 41.790 42.059 0.357 0.000 1.161 77 L HN 0.774 nan 8.230 nan 0.000 0.427 78 E N 0.701 120.586 120.200 -0.525 0.000 2.046 78 E HA -0.154 4.196 4.350 0.001 0.000 0.190 78 E C -0.525 175.861 176.600 -0.358 0.000 0.982 78 E CA 0.864 56.801 56.400 -0.771 0.000 0.800 78 E CB -0.558 28.734 29.700 -0.681 0.000 0.756 78 E HN 0.417 nan 8.360 nan 0.000 0.449 79 P HA -0.167 nan 4.420 nan 0.000 0.216 79 P C 1.409 178.618 177.300 -0.153 0.000 1.150 79 P CA 1.102 64.117 63.100 -0.141 0.000 0.843 79 P CB 0.089 31.738 31.700 -0.085 0.000 0.787 80 V N 0.065 119.877 119.914 -0.169 0.000 2.283 80 V HA -0.219 3.902 4.120 0.001 0.000 0.243 80 V C 2.493 178.452 176.094 -0.226 0.000 1.039 80 V CA 2.101 64.263 62.300 -0.230 0.000 1.016 80 V CB -1.828 29.846 31.823 -0.248 0.000 0.650 80 V HN 0.090 nan 8.190 nan 0.000 0.449 81 A N 0.178 122.896 122.820 -0.170 0.000 1.903 81 A HA -0.324 3.997 4.320 0.001 0.000 0.219 81 A C 2.004 179.528 177.584 -0.101 0.000 1.191 81 A CA 2.430 54.418 52.037 -0.081 0.000 0.638 81 A CB -0.741 18.185 19.000 -0.123 0.000 0.823 81 A HN 0.583 nan 8.150 nan 0.000 0.451 82 D N -0.977 119.339 120.400 -0.140 0.000 2.081 82 D HA -0.142 4.498 4.640 0.001 0.000 0.194 82 D C 1.920 178.163 176.300 -0.095 0.000 0.986 82 D CA 1.667 55.605 54.000 -0.103 0.000 0.837 82 D CB -0.629 40.106 40.800 -0.107 0.000 0.985 82 D HN 0.509 nan 8.370 nan 0.000 0.448 83 E N 0.890 121.022 120.200 -0.114 0.000 2.136 83 E HA -0.236 4.114 4.350 0.001 0.000 0.202 83 E C 2.277 178.808 176.600 -0.116 0.000 1.019 83 E CA 1.884 58.218 56.400 -0.109 0.000 0.819 83 E CB -0.769 28.853 29.700 -0.129 0.000 0.739 83 E HN 0.305 nan 8.360 nan 0.000 0.458 84 L N 0.933 122.062 121.223 -0.157 0.000 2.083 84 L HA -0.061 4.279 4.340 0.001 0.000 0.209 84 L C 2.583 179.416 176.870 -0.061 0.000 1.083 84 L CA 2.630 57.387 54.840 -0.138 0.000 0.752 84 L CB -1.684 40.269 42.059 -0.176 0.000 0.899 84 L HN 0.307 nan 8.230 nan 0.000 0.433 85 K N -0.076 120.293 120.400 -0.051 0.000 2.097 85 K HA -0.140 4.180 4.320 0.001 0.000 0.206 85 K C 2.462 179.047 176.600 -0.023 0.000 1.049 85 K CA 1.709 57.981 56.287 -0.025 0.000 0.933 85 K CB -0.220 32.267 32.500 -0.022 0.000 0.717 85 K HN 0.621 nan 8.250 nan 0.000 0.442 86 S N 1.161 116.841 115.700 -0.034 0.000 2.414 86 S HA 0.032 4.503 4.470 0.001 0.000 0.227 86 S C 1.848 176.436 174.600 -0.020 0.000 1.022 86 S CA 0.629 58.813 58.200 -0.026 0.000 0.958 86 S CB -0.251 62.930 63.200 -0.031 0.000 0.797 86 S HN 0.229 nan 8.310 nan 0.000 0.493 87 L N 0.307 121.514 121.223 -0.026 0.000 2.551 87 L HA 0.050 4.391 4.340 0.001 0.000 0.228 87 L C 0.538 177.406 176.870 -0.002 0.000 1.153 87 L CA 0.387 55.217 54.840 -0.015 0.000 0.851 87 L CB -0.051 41.995 42.059 -0.022 0.000 0.959 87 L HN 0.510 nan 8.230 nan 0.000 0.451 88 L N -4.784 116.438 121.223 -0.001 0.000 3.429 88 L HA 0.352 4.692 4.340 0.001 0.000 0.311 88 L C 0.496 177.369 176.870 0.005 0.000 1.274 88 L CA -0.570 54.274 54.840 0.007 0.000 1.037 88 L CB -1.092 40.975 42.059 0.014 0.000 1.433 88 L HN -0.048 nan 8.230 nan 0.000 0.614 89 N N 1.616 120.317 118.700 0.001 0.000 2.698 89 N HA -0.290 4.451 4.740 0.001 0.000 0.258 89 N C -0.218 175.294 175.510 0.003 0.000 0.978 89 N CA 1.366 54.416 53.050 0.001 0.000 0.777 89 N CB -0.471 38.017 38.487 0.002 0.000 0.907 89 N HN 0.684 nan 8.380 nan 0.000 0.543 90 K N 0.647 121.050 120.400 0.004 0.000 2.542 90 K HA 0.386 4.706 4.320 0.001 0.000 0.259 90 K C -1.682 174.924 176.600 0.009 0.000 0.932 90 K CA -0.788 55.504 56.287 0.008 0.000 0.820 90 K CB 1.183 33.690 32.500 0.011 0.000 1.345 90 K HN 0.249 nan 8.250 nan 0.000 0.432 91 D N 1.989 122.397 120.400 0.013 0.000 2.312 91 D HA 0.338 4.978 4.640 0.001 0.000 0.252 91 D C -0.574 175.743 176.300 0.028 0.000 1.150 91 D CA -0.583 53.427 54.000 0.017 0.000 0.870 91 D CB 1.016 41.826 40.800 0.017 0.000 1.153 91 D HN 0.343 nan 8.370 nan 0.000 0.457 92 V N 2.744 122.680 119.914 0.038 0.000 2.384 92 V HA 0.497 4.618 4.120 0.001 0.000 0.287 92 V C -0.476 175.670 176.094 0.087 0.000 1.020 92 V CA -1.084 61.252 62.300 0.060 0.000 0.850 92 V CB 1.111 32.975 31.823 0.068 0.000 0.987 92 V HN 0.631 nan 8.190 nan 0.000 0.436 93 I N 6.655 127.276 120.570 0.086 0.000 2.337 93 I HA 0.447 4.618 4.170 0.001 0.000 0.291 93 I C -0.214 175.994 176.117 0.152 0.000 1.046 93 I CA -0.440 60.923 61.300 0.106 0.000 1.324 93 I CB 0.485 38.524 38.000 0.066 0.000 1.409 93 I HN 0.743 nan 8.210 nan 0.000 0.494 94 F N 7.774 127.735 119.950 0.018 0.000 2.403 94 F HA 0.561 5.088 4.527 0.001 0.000 0.320 94 F C -0.831 174.984 175.800 0.026 0.000 1.176 94 F CA -0.142 57.871 58.000 0.023 0.000 1.206 94 F CB 0.683 39.695 39.000 0.019 0.000 1.235 94 F HN 0.257 nan 8.300 nan 0.000 0.565 95 L N 4.308 125.105 121.223 -0.712 0.000 2.482 95 L HA 0.287 4.627 4.340 0.001 0.000 0.269 95 L C 0.171 176.664 176.870 -0.628 0.000 0.967 95 L CA -0.731 53.850 54.840 -0.431 0.000 0.851 95 L CB 1.708 43.599 42.059 -0.280 0.000 1.242 95 L HN 0.425 nan 8.230 nan 0.000 0.404 96 K N 1.684 121.965 120.400 -0.199 0.000 2.795 96 K HA 0.052 4.373 4.320 0.001 0.000 0.223 96 K C -0.330 176.270 176.600 -0.001 0.000 0.965 96 K CA 0.501 56.779 56.287 -0.014 0.000 1.092 96 K CB -0.636 31.953 32.500 0.148 0.000 0.900 96 K HN 0.568 nan 8.250 nan 0.000 0.483 97 D N -2.785 117.544 120.400 -0.118 0.000 2.738 97 D HA 0.073 4.713 4.640 0.001 0.000 0.308 97 D C 0.057 176.313 176.300 -0.075 0.000 1.311 97 D CA -0.367 53.641 54.000 0.014 0.000 0.799 97 D CB 0.901 41.767 40.800 0.110 0.000 1.332 97 D HN 0.083 nan 8.370 nan 0.000 0.441 98 C N -0.615 118.674 119.300 -0.018 0.000 3.545 98 C HA 0.630 5.091 4.460 0.001 0.000 0.368 98 C C 0.422 175.284 174.990 -0.214 0.000 1.400 98 C CA -0.108 58.833 59.018 -0.128 0.000 1.848 98 C CB -0.725 26.943 27.740 -0.120 0.000 2.576 98 C HN 0.378 nan 8.230 nan 0.000 0.683 99 V N -1.165 118.663 119.914 -0.143 0.000 3.007 99 V HA 1.030 5.150 4.120 0.001 0.000 0.311 99 V C -0.161 175.931 176.094 -0.003 0.000 1.120 99 V CA 0.051 62.257 62.300 -0.158 0.000 0.980 99 V CB 0.855 32.539 31.823 -0.232 0.000 1.033 99 V HN 1.508 nan 8.190 nan 0.000 0.429 100 G N 2.312 111.103 108.800 -0.015 0.000 2.334 100 G HA2 0.260 4.221 3.960 0.001 0.000 0.566 100 G HA3 0.260 4.221 3.960 0.001 0.000 0.566 100 G C -2.722 172.178 174.900 -0.000 0.000 1.413 100 G CA 0.031 45.144 45.100 0.022 0.000 0.993 100 G HN 0.631 nan 8.290 nan 0.000 0.642 101 P HA -0.075 nan 4.420 nan 0.000 0.213 101 P C 1.631 178.930 177.300 -0.002 0.000 1.170 101 P CA 2.048 65.150 63.100 0.003 0.000 0.902 101 P CB 0.134 31.841 31.700 0.011 0.000 0.789 102 E N -0.383 119.820 120.200 0.004 0.000 2.019 102 E HA -0.179 4.171 4.350 0.001 0.000 0.208 102 E C 2.059 178.652 176.600 -0.011 0.000 1.030 102 E CA 1.487 57.888 56.400 0.001 0.000 0.856 102 E CB -1.744 27.960 29.700 0.008 0.000 0.781 102 E HN -0.080 nan 8.360 nan 0.000 0.471 103 V N 1.401 121.303 119.914 -0.020 0.000 2.357 103 V HA -0.372 3.748 4.120 0.001 0.000 0.257 103 V C 2.095 178.165 176.094 -0.041 0.000 1.082 103 V CA 2.365 64.642 62.300 -0.040 0.000 1.078 103 V CB -0.718 31.071 31.823 -0.057 0.000 0.663 103 V HN 0.287 nan 8.190 nan 0.000 0.455 104 E N 0.236 120.415 120.200 -0.036 0.000 2.017 104 E HA -0.292 4.059 4.350 0.001 0.000 0.193 104 E C 2.394 178.979 176.600 -0.024 0.000 0.997 104 E CA 1.592 57.971 56.400 -0.035 0.000 0.804 104 E CB -0.275 29.405 29.700 -0.033 0.000 0.757 104 E HN 0.889 nan 8.360 nan 0.000 0.448 105 Q N 0.783 120.573 119.800 -0.017 0.000 2.135 105 Q HA -0.135 4.206 4.340 0.001 0.000 0.204 105 Q C 2.140 178.134 176.000 -0.011 0.000 0.981 105 Q CA 1.544 57.340 55.803 -0.011 0.000 0.856 105 Q CB -0.338 28.396 28.738 -0.006 0.000 0.902 105 Q HN 0.167 nan 8.270 nan 0.000 0.425 106 A N 0.455 123.267 122.820 -0.013 0.000 2.019 106 A HA -0.119 4.201 4.320 0.001 0.000 0.219 106 A C 1.972 179.548 177.584 -0.014 0.000 1.164 106 A CA 1.298 53.328 52.037 -0.012 0.000 0.644 106 A CB -0.505 18.486 19.000 -0.016 0.000 0.805 106 A HN 0.641 nan 8.150 nan 0.000 0.449 107 C N -1.818 117.470 119.300 -0.020 0.000 3.038 107 C HA 0.514 4.974 4.460 0.001 0.000 0.279 107 C C 2.860 177.840 174.990 -0.016 0.000 1.276 107 C CA -0.417 58.589 59.018 -0.020 0.000 1.697 107 C CB -0.814 26.907 27.740 -0.030 0.000 2.032 107 C HN 0.711 nan 8.230 nan 0.000 0.636 108 A N 1.300 124.112 122.820 -0.015 0.000 1.865 108 A HA -0.134 4.187 4.320 0.001 0.000 0.217 108 A C 1.090 178.669 177.584 -0.008 0.000 1.191 108 A CA 1.895 53.925 52.037 -0.012 0.000 0.623 108 A CB -0.193 18.801 19.000 -0.010 0.000 0.826 108 A HN 0.598 nan 8.150 nan 0.000 0.444 109 N N -0.533 118.164 118.700 -0.006 0.000 2.747 109 N HA 0.337 5.078 4.740 0.001 0.000 0.262 109 N C -3.505 172.004 175.510 -0.002 0.000 1.261 109 N CA -0.916 52.132 53.050 -0.003 0.000 0.809 109 N CB 1.253 39.739 38.487 -0.002 0.000 1.450 109 N HN -0.009 nan 8.380 nan 0.000 0.560 110 P HA 0.358 nan 4.420 nan 0.000 0.283 110 P C -0.985 176.316 177.300 0.002 0.000 1.271 110 P CA -0.413 62.688 63.100 0.001 0.000 0.841 110 P CB 1.012 32.713 31.700 0.001 0.000 1.122 111 D N 1.894 122.296 120.400 0.004 0.000 2.357 111 D HA -0.034 4.606 4.640 0.001 0.000 0.265 111 D C 0.487 176.789 176.300 0.004 0.000 1.334 111 D CA 0.436 54.438 54.000 0.004 0.000 0.984 111 D CB -0.389 40.415 40.800 0.006 0.000 1.077 111 D HN 0.287 nan 8.370 nan 0.000 0.514 112 N N 1.252 119.953 118.700 0.002 0.000 1.714 112 N HA -0.250 4.491 4.740 0.001 0.000 0.351 112 N C 1.194 176.706 175.510 0.002 0.000 1.210 112 N CA 1.833 54.884 53.050 0.001 0.000 0.786 112 N CB 0.335 38.822 38.487 0.000 0.000 0.995 112 N HN 0.745 nan 8.380 nan 0.000 0.514 113 G N 1.179 109.980 108.800 0.001 0.000 2.143 113 G HA2 -0.258 3.702 3.960 0.001 0.000 0.249 113 G HA3 -0.258 3.702 3.960 0.001 0.000 0.249 113 G C 0.229 175.133 174.900 0.007 0.000 0.981 113 G CA 0.471 45.573 45.100 0.002 0.000 0.665 113 G HN 0.714 nan 8.290 nan 0.000 0.528 114 S N -0.751 114.954 115.700 0.008 0.000 2.600 114 S HA 0.660 5.131 4.470 0.001 0.000 0.265 114 S C 0.464 175.075 174.600 0.018 0.000 1.325 114 S CA 0.299 58.507 58.200 0.013 0.000 1.002 114 S CB 0.839 64.046 63.200 0.011 0.000 0.921 114 S HN 0.465 nan 8.310 nan 0.000 0.554 115 I N 2.211 122.797 120.570 0.027 0.000 2.576 115 I HA 0.325 4.495 4.170 0.001 0.000 0.279 115 I C -1.092 175.056 176.117 0.052 0.000 1.114 115 I CA -0.015 61.309 61.300 0.040 0.000 1.076 115 I CB 0.791 38.818 38.000 0.045 0.000 1.212 115 I HN 0.413 nan 8.210 nan 0.000 0.472 116 I N 5.846 126.443 120.570 0.044 0.000 2.498 116 I HA 0.462 4.633 4.170 0.001 0.000 0.301 116 I C -0.856 175.296 176.117 0.058 0.000 0.984 116 I CA -1.003 60.321 61.300 0.039 0.000 1.204 116 I CB 2.061 40.063 38.000 0.004 0.000 1.362 116 I HN 0.277 nan 8.210 nan 0.000 0.471 117 L N 6.432 127.689 121.223 0.056 0.000 2.406 117 L HA 0.508 4.848 4.340 0.001 0.000 0.270 117 L C -1.106 175.663 176.870 -0.169 0.000 0.982 117 L CA -0.453 54.438 54.840 0.084 0.000 0.843 117 L CB 1.195 43.438 42.059 0.307 0.000 1.225 117 L HN 0.311 nan 8.230 nan 0.000 0.412 118 L N 2.997 124.129 121.223 -0.152 0.000 2.418 118 L HA 0.479 4.819 4.340 0.001 0.000 0.265 118 L C 0.663 177.352 176.870 -0.301 0.000 1.143 118 L CA -0.085 54.592 54.840 -0.271 0.000 0.809 118 L CB 0.491 42.461 42.059 -0.149 0.000 1.124 118 L HN 0.639 nan 8.230 nan 0.000 0.456 119 E N 1.670 121.621 120.200 -0.416 0.000 2.428 119 E HA -0.052 4.299 4.350 0.001 0.000 0.257 119 E C 0.172 176.643 176.600 -0.215 0.000 1.197 119 E CA 0.112 56.349 56.400 -0.271 0.000 0.974 119 E CB 0.217 29.780 29.700 -0.227 0.000 0.976 119 E HN 0.556 nan 8.360 nan 0.000 0.463 120 N N 1.964 120.424 118.700 -0.399 0.000 2.132 120 N HA -0.171 4.570 4.740 0.001 0.000 0.280 120 N C 0.887 176.333 175.510 -0.106 0.000 1.318 120 N CA -0.084 52.772 53.050 -0.323 0.000 0.822 120 N CB 0.264 38.378 38.487 -0.621 0.000 1.058 120 N HN 0.490 nan 8.380 nan 0.000 0.489 121 L N 3.706 124.986 121.223 0.096 0.000 2.046 121 L HA -0.165 4.175 4.340 0.001 0.000 0.208 121 L C 1.891 178.929 176.870 0.279 0.000 1.077 121 L CA 1.234 56.196 54.840 0.203 0.000 0.747 121 L CB -0.245 41.928 42.059 0.190 0.000 0.896 121 L HN 0.622 nan 8.230 nan 0.000 0.432 122 R N -0.616 120.020 120.500 0.225 0.000 2.386 122 R HA -0.049 4.292 4.340 0.001 0.000 0.216 122 R C 1.078 177.590 176.300 0.352 0.000 1.119 122 R CA 0.035 56.243 56.100 0.180 0.000 1.158 122 R CB -0.170 30.174 30.300 0.074 0.000 1.057 122 R HN 0.176 nan 8.270 nan 0.000 0.489 123 F N -0.165 119.916 119.950 0.218 0.000 2.780 123 F HA 0.084 4.611 4.527 0.001 0.000 0.299 123 F C 0.284 176.021 175.800 -0.104 0.000 1.146 123 F CA -0.016 58.044 58.000 0.100 0.000 1.428 123 F CB -0.038 39.042 39.000 0.133 0.000 1.115 123 F HN 0.045 nan 8.300 nan 0.000 0.583 124 H N -2.715 116.400 119.070 0.075 0.000 2.622 124 H HA 0.319 4.875 4.556 0.001 0.000 0.363 124 H C 0.717 175.894 175.328 -0.251 0.000 1.151 124 H CA -0.721 55.240 56.048 -0.145 0.000 1.184 124 H CB 1.769 31.315 29.762 -0.361 0.000 1.643 124 H HN -0.240 nan 8.280 nan 0.000 0.531 125 V N 1.578 121.411 119.914 -0.136 0.000 2.871 125 V HA -0.105 4.015 4.120 0.001 0.000 0.256 125 V C 1.101 177.041 176.094 -0.257 0.000 1.082 125 V CA 1.545 63.743 62.300 -0.170 0.000 1.105 125 V CB -0.214 31.535 31.823 -0.125 0.000 0.713 125 V HN 0.685 nan 8.190 nan 0.000 0.473 126 E N 0.449 120.416 120.200 -0.388 0.000 2.204 126 E HA -0.226 4.124 4.350 0.001 0.000 0.195 126 E C 1.964 178.294 176.600 -0.451 0.000 0.990 126 E CA 1.328 57.457 56.400 -0.453 0.000 0.821 126 E CB -0.228 29.090 29.700 -0.637 0.000 0.750 126 E HN 0.765 nan 8.360 nan 0.000 0.477 127 E N 1.322 121.181 120.200 -0.568 0.000 2.058 127 E HA -0.216 4.135 4.350 0.001 0.000 0.194 127 E C 1.319 177.727 176.600 -0.319 0.000 0.997 127 E CA 1.744 57.993 56.400 -0.252 0.000 0.801 127 E CB -0.034 29.575 29.700 -0.152 0.000 0.746 127 E HN 0.374 nan 8.360 nan 0.000 0.450 128 E N -1.870 118.043 120.200 -0.479 0.000 2.415 128 E HA 0.200 4.550 4.350 0.001 0.000 0.197 128 E C 1.050 177.438 176.600 -0.353 0.000 1.007 128 E CA 0.385 56.301 56.400 -0.805 0.000 0.890 128 E CB 0.490 29.752 29.700 -0.730 0.000 0.891 128 E HN 0.446 nan 8.360 nan 0.000 0.496 129 G N 1.972 110.635 108.800 -0.228 0.000 2.213 129 G HA2 -0.247 3.713 3.960 0.001 0.000 0.236 129 G HA3 -0.247 3.713 3.960 0.001 0.000 0.236 129 G C 0.266 175.101 174.900 -0.108 0.000 0.991 129 G CA 0.656 45.681 45.100 -0.126 0.000 0.629 129 G HN 0.188 nan 8.290 nan 0.000 0.517 130 K N -0.104 120.218 120.400 -0.129 0.000 2.607 130 K HA 0.779 5.099 4.320 0.001 0.000 0.287 130 K C -0.122 176.415 176.600 -0.106 0.000 0.996 130 K CA 0.501 56.730 56.287 -0.096 0.000 0.876 130 K CB 1.139 33.599 32.500 -0.066 0.000 1.496 130 K HN 1.594 nan 8.250 nan 0.000 0.415 131 G N -0.818 107.934 108.800 -0.080 0.000 2.500 131 G HA2 0.627 4.587 3.960 0.001 0.000 0.299 131 G HA3 0.627 4.587 3.960 0.001 0.000 0.299 131 G C -1.713 173.156 174.900 -0.052 0.000 1.242 131 G CA 0.009 45.065 45.100 -0.073 0.000 0.859 131 G HN 0.878 nan 8.290 nan 0.000 0.481 132 K N 0.211 120.583 120.400 -0.046 0.000 2.498 132 K HA 0.730 5.051 4.320 0.001 0.000 0.254 132 K C -0.543 176.037 176.600 -0.033 0.000 0.933 132 K CA -0.007 56.260 56.287 -0.033 0.000 0.806 132 K CB 1.804 34.291 32.500 -0.023 0.000 1.301 132 K HN 1.079 nan 8.250 nan 0.000 0.432 133 D N -0.685 119.697 120.400 -0.031 0.000 2.607 133 D HA 0.233 4.874 4.640 0.001 0.000 0.253 133 D C 0.832 177.118 176.300 -0.024 0.000 1.171 133 D CA 0.361 54.341 54.000 -0.033 0.000 1.084 133 D CB 0.512 41.289 40.800 -0.038 0.000 1.203 133 D HN 0.272 nan 8.370 nan 0.000 0.629 134 S N -0.892 114.791 115.700 -0.027 0.000 2.461 134 S HA -0.154 4.317 4.470 0.001 0.000 0.246 134 S C 1.379 175.970 174.600 -0.015 0.000 1.007 134 S CA 1.610 59.796 58.200 -0.022 0.000 0.976 134 S CB -0.501 62.683 63.200 -0.026 0.000 0.763 134 S HN 0.599 nan 8.310 nan 0.000 0.508 135 S N -1.498 114.193 115.700 -0.014 0.000 3.009 135 S HA 0.550 5.021 4.470 0.001 0.000 0.254 135 S C 1.034 175.628 174.600 -0.009 0.000 1.004 135 S CA 0.183 58.376 58.200 -0.011 0.000 1.119 135 S CB 0.392 63.585 63.200 -0.012 0.000 1.075 135 S HN 0.762 nan 8.310 nan 0.000 0.618 136 G N 1.399 110.193 108.800 -0.009 0.000 2.189 136 G HA2 -0.365 3.595 3.960 0.001 0.000 0.267 136 G HA3 -0.365 3.595 3.960 0.001 0.000 0.267 136 G C 1.046 175.939 174.900 -0.012 0.000 0.975 136 G CA 0.674 45.770 45.100 -0.008 0.000 0.644 136 G HN 1.248 nan 8.290 nan 0.000 0.537 137 K N -0.704 119.688 120.400 -0.014 0.000 2.588 137 K HA 0.453 4.773 4.320 0.001 0.000 0.196 137 K C 1.719 178.308 176.600 -0.019 0.000 1.044 137 K CA 2.298 58.575 56.287 -0.016 0.000 0.934 137 K CB -1.679 30.810 32.500 -0.018 0.000 0.773 137 K HN 2.576 nan 8.250 nan 0.000 0.489 138 K N 0.028 120.416 120.400 -0.021 0.000 5.530 138 K HA -0.119 4.201 4.320 0.001 0.000 0.493 138 K C 0.312 176.895 176.600 -0.029 0.000 1.192 138 K CA 1.199 57.471 56.287 -0.025 0.000 1.270 138 K CB -2.637 29.851 32.500 -0.021 0.000 1.888 138 K HN 0.697 nan 8.250 nan 0.000 0.326 139 I N 0.055 120.604 120.570 -0.036 0.000 2.751 139 I HA 0.415 4.586 4.170 0.001 0.000 0.187 139 I C 1.018 177.110 176.117 -0.041 0.000 1.359 139 I CA -0.214 61.062 61.300 -0.040 0.000 0.651 139 I CB 0.806 38.776 38.000 -0.050 0.000 1.814 139 I HN 0.716 nan 8.210 nan 0.000 1.039 140 S N 0.744 116.417 115.700 -0.045 0.000 2.317 140 S HA 0.357 4.828 4.470 0.001 0.000 0.208 140 S C -0.525 174.046 174.600 -0.048 0.000 0.849 140 S CA -0.745 57.429 58.200 -0.044 0.000 1.042 140 S CB 1.052 64.232 63.200 -0.033 0.000 1.316 140 S HN 0.758 nan 8.310 nan 0.000 0.386 141 A N 2.340 125.122 122.820 -0.062 0.000 2.580 141 A HA 0.303 4.623 4.320 0.001 0.000 0.244 141 A C 0.250 177.807 177.584 -0.046 0.000 1.045 141 A CA 0.416 52.413 52.037 -0.067 0.000 0.761 141 A CB -0.188 18.756 19.000 -0.094 0.000 0.962 141 A HN 0.745 nan 8.150 nan 0.000 0.512 142 D N 3.049 123.427 120.400 -0.037 0.000 2.225 142 D HA 0.426 5.066 4.640 0.001 0.000 0.248 142 D C -1.744 174.546 176.300 -0.017 0.000 1.096 142 D CA -1.763 52.223 54.000 -0.023 0.000 0.863 142 D CB 1.168 41.958 40.800 -0.017 0.000 1.156 142 D HN 0.145 nan 8.370 nan 0.000 0.450 143 P HA -0.227 nan 4.420 nan 0.000 0.217 143 P C 0.972 178.275 177.300 0.005 0.000 1.151 143 P CA 1.928 65.025 63.100 -0.004 0.000 0.849 143 P CB 0.096 31.794 31.700 -0.004 0.000 0.787 144 A N -0.330 122.493 122.820 0.005 0.000 1.902 144 A HA -0.229 4.092 4.320 0.001 0.000 0.217 144 A C 2.083 179.681 177.584 0.024 0.000 1.181 144 A CA 1.836 53.880 52.037 0.012 0.000 0.623 144 A CB -0.903 18.102 19.000 0.010 0.000 0.818 144 A HN 0.185 nan 8.150 nan 0.000 0.443 145 K N -0.203 120.210 120.400 0.022 0.000 2.116 145 K HA -0.026 4.295 4.320 0.001 0.000 0.203 145 K C 1.677 178.314 176.600 0.062 0.000 1.052 145 K CA 1.264 57.575 56.287 0.040 0.000 0.952 145 K CB -0.329 32.182 32.500 0.018 0.000 0.729 145 K HN 0.494 nan 8.250 nan 0.000 0.446 146 V N -0.688 119.243 119.914 0.030 0.000 3.444 146 V HA -0.077 4.043 4.120 0.001 0.000 0.271 146 V C 1.527 177.671 176.094 0.084 0.000 1.188 146 V CA 1.426 63.755 62.300 0.048 0.000 1.168 146 V CB -0.233 31.592 31.823 0.003 0.000 0.810 146 V HN 0.116 nan 8.190 nan 0.000 0.500 147 E N 0.827 121.065 120.200 0.064 0.000 2.162 147 E HA 0.310 4.661 4.350 0.001 0.000 0.193 147 E C 2.201 178.831 176.600 0.050 0.000 0.953 147 E CA 1.239 57.666 56.400 0.045 0.000 0.849 147 E CB -0.081 29.634 29.700 0.025 0.000 0.810 147 E HN 0.600 nan 8.360 nan 0.000 0.470 148 A N 0.210 123.072 122.820 0.070 0.000 1.854 148 A HA -0.111 4.209 4.320 0.001 0.000 0.214 148 A C 2.075 179.704 177.584 0.075 0.000 1.192 148 A CA 1.151 53.225 52.037 0.061 0.000 0.611 148 A CB -0.984 18.058 19.000 0.071 0.000 0.832 148 A HN 0.404 nan 8.150 nan 0.000 0.442 149 F N 0.852 120.784 119.950 -0.031 0.000 2.192 149 F HA -0.221 4.306 4.527 0.001 0.000 0.301 149 F C 2.383 178.141 175.800 -0.071 0.000 1.079 149 F CA 1.939 59.904 58.000 -0.058 0.000 1.303 149 F CB -0.053 38.911 39.000 -0.061 0.000 1.024 149 F HN 0.130 nan 8.300 nan 0.000 0.494 150 R N -0.540 119.980 120.500 0.034 0.000 2.093 150 R HA 0.044 4.384 4.340 0.001 0.000 0.224 150 R C 2.444 178.678 176.300 -0.111 0.000 1.101 150 R CA 0.924 56.988 56.100 -0.060 0.000 0.979 150 R CB -0.666 29.635 30.300 0.002 0.000 0.877 150 R HN 0.336 nan 8.270 nan 0.000 0.441 151 A N 0.396 123.174 122.820 -0.070 0.000 1.898 151 A HA -0.135 4.186 4.320 0.001 0.000 0.216 151 A C 2.182 179.707 177.584 -0.098 0.000 1.181 151 A CA 1.566 53.563 52.037 -0.068 0.000 0.620 151 A CB -0.518 18.461 19.000 -0.036 0.000 0.819 151 A HN 0.246 nan 8.150 nan 0.000 0.442 152 S N -0.365 115.261 115.700 -0.124 0.000 2.359 152 S HA -0.132 4.338 4.470 0.001 0.000 0.224 152 S C 1.947 176.426 174.600 -0.202 0.000 1.035 152 S CA 1.563 59.672 58.200 -0.152 0.000 1.018 152 S CB -0.489 62.607 63.200 -0.173 0.000 0.876 152 S HN 0.496 nan 8.310 nan 0.000 0.448 153 L N 0.989 122.031 121.223 -0.301 0.000 2.017 153 L HA -0.103 4.237 4.340 0.001 0.000 0.208 153 L C 2.635 179.408 176.870 -0.163 0.000 1.073 153 L CA 1.524 56.195 54.840 -0.281 0.000 0.745 153 L CB -0.728 41.118 42.059 -0.354 0.000 0.894 153 L HN 0.312 nan 8.230 nan 0.000 0.432 154 S N -0.616 114.997 115.700 -0.145 0.000 2.419 154 S HA -0.234 4.236 4.470 0.001 0.000 0.235 154 S C 1.799 176.360 174.600 -0.064 0.000 1.019 154 S CA 1.255 59.397 58.200 -0.096 0.000 0.982 154 S CB -0.240 62.906 63.200 -0.090 0.000 0.789 154 S HN 0.321 nan 8.310 nan 0.000 0.490 155 K N 0.801 121.158 120.400 -0.071 0.000 2.458 155 K HA 0.244 4.564 4.320 0.001 0.000 0.194 155 K C 1.038 177.611 176.600 -0.045 0.000 1.024 155 K CA 0.060 56.317 56.287 -0.051 0.000 1.108 155 K CB -0.030 32.440 32.500 -0.050 0.000 0.846 155 K HN 0.343 nan 8.250 nan 0.000 0.518 156 L N -0.835 120.357 121.223 -0.052 0.000 2.477 156 L HA 0.233 4.573 4.340 0.001 0.000 0.220 156 L C 1.129 177.987 176.870 -0.021 0.000 1.106 156 L CA -0.053 54.762 54.840 -0.043 0.000 0.851 156 L CB 0.497 42.520 42.059 -0.060 0.000 0.994 156 L HN 0.123 nan 8.230 nan 0.000 0.462 157 G N -1.531 107.263 108.800 -0.009 0.000 2.921 157 G HA2 0.349 4.309 3.960 0.001 0.000 0.291 157 G HA3 0.349 4.309 3.960 0.001 0.000 0.291 157 G C -0.765 174.142 174.900 0.011 0.000 1.370 157 G CA -0.219 44.885 45.100 0.007 0.000 0.847 157 G HN -0.186 nan 8.290 nan 0.000 0.532 158 D N -1.512 118.899 120.400 0.019 0.000 2.504 158 D HA 0.103 4.743 4.640 0.001 0.000 0.276 158 D C 0.822 177.143 176.300 0.035 0.000 1.073 158 D CA 0.803 54.815 54.000 0.019 0.000 0.905 158 D CB 1.464 42.271 40.800 0.012 0.000 1.350 158 D HN 0.403 nan 8.370 nan 0.000 0.496 159 V N 0.173 120.110 119.914 0.039 0.000 2.448 159 V HA 0.551 4.671 4.120 0.001 0.000 0.295 159 V C -0.826 175.314 176.094 0.076 0.000 1.025 159 V CA -0.980 61.350 62.300 0.049 0.000 0.859 159 V CB 1.351 33.185 31.823 0.019 0.000 0.988 159 V HN 0.038 nan 8.190 nan 0.000 0.431 160 Y N 4.503 124.791 120.300 -0.020 0.000 2.334 160 Y HA 0.785 5.335 4.550 0.001 0.000 0.328 160 Y C -0.671 175.217 175.900 -0.021 0.000 1.130 160 Y CA -0.992 57.093 58.100 -0.024 0.000 1.163 160 Y CB 1.904 40.351 38.460 -0.022 0.000 1.207 160 Y HN 0.625 nan 8.280 nan 0.000 0.471 161 V N 6.853 126.226 119.914 -0.902 0.000 2.525 161 V HA 0.249 4.369 4.120 0.001 0.000 0.299 161 V C -0.939 174.572 176.094 -0.971 0.000 1.034 161 V CA -1.068 60.775 62.300 -0.762 0.000 0.863 161 V CB 1.605 33.215 31.823 -0.354 0.000 0.999 161 V HN 0.875 nan 8.190 nan 0.000 0.423 162 N N 2.902 121.163 118.700 -0.732 0.000 2.457 162 N HA 0.310 5.050 4.740 0.001 0.000 0.250 162 N C -0.510 174.930 175.510 -0.117 0.000 0.982 162 N CA -0.336 52.526 53.050 -0.314 0.000 0.941 162 N CB 0.915 39.406 38.487 0.007 0.000 1.120 162 N HN 0.662 nan 8.380 nan 0.000 0.505 163 D N 2.785 123.138 120.400 -0.078 0.000 2.571 163 D HA 0.232 4.873 4.640 0.001 0.000 0.239 163 D C -0.655 175.672 176.300 0.045 0.000 1.267 163 D CA -0.097 53.895 54.000 -0.014 0.000 0.823 163 D CB 0.498 41.262 40.800 -0.059 0.000 1.056 163 D HN 0.524 nan 8.370 nan 0.000 0.494 164 A N 0.639 123.503 122.820 0.073 0.000 3.158 164 A HA 0.221 4.541 4.320 0.001 0.000 0.319 164 A C 0.795 178.478 177.584 0.165 0.000 1.204 164 A CA -0.583 51.518 52.037 0.107 0.000 0.992 164 A CB -0.842 18.212 19.000 0.089 0.000 1.110 164 A HN 0.211 nan 8.150 nan 0.000 0.519 165 F N 1.798 121.784 119.950 0.059 0.000 2.120 165 F HA -0.138 4.389 4.527 0.001 0.000 0.300 165 F C 1.992 177.823 175.800 0.051 0.000 1.095 165 F CA 2.289 60.325 58.000 0.059 0.000 1.249 165 F CB -0.398 38.650 39.000 0.079 0.000 0.995 165 F HN 0.416 nan 8.300 nan 0.000 0.480 166 G N -1.490 107.301 108.800 -0.015 0.000 2.615 166 G HA2 -0.133 3.828 3.960 0.001 0.000 0.213 166 G HA3 -0.133 3.828 3.960 0.001 0.000 0.213 166 G C 1.122 176.028 174.900 0.010 0.000 1.135 166 G CA 1.352 46.391 45.100 -0.101 0.000 0.772 166 G HN 0.461 nan 8.290 nan 0.000 0.542 167 T N -0.801 113.778 114.554 0.042 0.000 3.009 167 T HA 0.353 4.703 4.350 0.001 0.000 0.267 167 T C 2.353 177.088 174.700 0.057 0.000 0.942 167 T CA 0.407 62.570 62.100 0.105 0.000 0.883 167 T CB 0.379 69.290 68.868 0.072 0.000 1.192 167 T HN 0.265 nan 8.240 nan 0.000 0.524 168 A N 2.212 125.042 122.820 0.016 0.000 2.139 168 A HA -0.204 4.116 4.320 0.001 0.000 0.221 168 A C 1.864 179.453 177.584 0.009 0.000 1.159 168 A CA 1.774 53.808 52.037 -0.005 0.000 0.662 168 A CB -0.732 18.259 19.000 -0.014 0.000 0.796 168 A HN 0.748 nan 8.150 nan 0.000 0.463 169 H N -1.011 117.911 119.070 -0.246 0.000 2.551 169 H HA 0.208 4.764 4.556 0.001 0.000 0.266 169 H C 0.342 175.553 175.328 -0.196 0.000 0.977 169 H CA 0.260 56.187 56.048 -0.202 0.000 1.163 169 H CB -0.322 29.313 29.762 -0.212 0.000 1.381 169 H HN 0.420 nan 8.280 nan 0.000 0.581 170 R N 0.535 120.760 120.500 -0.458 0.000 2.514 170 R HA 0.603 4.943 4.340 0.001 0.000 0.301 170 R C -0.487 175.564 176.300 -0.415 0.000 0.962 170 R CA -0.478 55.263 56.100 -0.598 0.000 0.882 170 R CB 1.785 31.426 30.300 -1.099 0.000 1.143 170 R HN 0.171 nan 8.270 nan 0.000 0.452 171 A N 3.790 126.468 122.820 -0.237 0.000 3.063 171 A HA 0.150 4.470 4.320 0.001 0.000 0.263 171 A C -0.385 177.247 177.584 0.080 0.000 1.736 171 A CA -0.154 51.843 52.037 -0.066 0.000 1.408 171 A CB -0.701 18.285 19.000 -0.024 0.000 1.108 171 A HN 0.724 nan 8.150 nan 0.000 0.621 172 H N -0.483 118.553 119.070 -0.056 0.000 2.508 172 H HA 0.242 4.799 4.556 0.001 0.000 0.344 172 H C 1.085 176.404 175.328 -0.014 0.000 1.192 172 H CA -0.684 55.338 56.048 -0.043 0.000 1.290 172 H CB 1.426 31.152 29.762 -0.061 0.000 1.571 172 H HN 0.456 nan 8.280 nan 0.000 0.555 173 S N 0.470 116.261 115.700 0.152 0.000 2.383 173 S HA -0.178 4.292 4.470 0.001 0.000 0.229 173 S C 1.903 176.533 174.600 0.051 0.000 1.030 173 S CA 1.565 59.833 58.200 0.113 0.000 1.002 173 S CB -0.198 63.154 63.200 0.253 0.000 0.829 173 S HN 0.701 nan 8.310 nan 0.000 0.467 174 S N 0.117 115.879 115.700 0.103 0.000 2.603 174 S HA 0.242 4.712 4.470 0.001 0.000 0.220 174 S C 1.328 175.989 174.600 0.102 0.000 0.967 174 S CA 0.230 58.479 58.200 0.081 0.000 0.920 174 S CB -0.077 63.204 63.200 0.134 0.000 0.773 174 S HN 0.250 nan 8.310 nan 0.000 0.529 175 M N 0.948 120.588 119.600 0.067 0.000 2.740 175 M HA 0.272 4.752 4.480 0.001 0.000 0.253 175 M C 1.432 177.735 176.300 0.005 0.000 1.341 175 M CA 0.784 56.126 55.300 0.070 0.000 1.176 175 M CB 0.230 32.845 32.600 0.025 0.000 1.310 175 M HN 0.387 nan 8.290 nan 0.000 0.531 176 V N -4.245 115.646 119.914 -0.037 0.000 3.372 176 V HA 0.540 4.661 4.120 0.001 0.000 0.304 176 V C 1.217 177.256 176.094 -0.092 0.000 1.530 176 V CA 0.517 62.782 62.300 -0.059 0.000 1.080 176 V CB -0.377 31.433 31.823 -0.022 0.000 0.929 176 V HN 0.269 nan 8.190 nan 0.000 0.455 177 G N 0.493 109.221 108.800 -0.120 0.000 2.796 177 G HA2 0.198 4.159 3.960 0.001 0.000 0.210 177 G HA3 0.198 4.159 3.960 0.001 0.000 0.210 177 G C 0.499 175.286 174.900 -0.188 0.000 1.146 177 G CA 0.422 45.456 45.100 -0.111 0.000 0.779 177 G HN 0.380 nan 8.290 nan 0.000 0.535 178 V N 2.573 122.275 119.914 -0.353 0.000 2.403 178 V HA 0.114 4.235 4.120 0.001 0.000 0.265 178 V C -0.112 175.817 176.094 -0.275 0.000 1.034 178 V CA -0.543 61.517 62.300 -0.400 0.000 1.036 178 V CB 0.703 32.044 31.823 -0.802 0.000 1.032 178 V HN 0.289 nan 8.190 nan 0.000 0.478 179 N N 6.993 125.603 118.700 -0.151 0.000 2.645 179 N HA 0.420 5.161 4.740 0.001 0.000 0.233 179 N C -1.038 174.443 175.510 -0.048 0.000 1.058 179 N CA -0.073 52.927 53.050 -0.085 0.000 0.942 179 N CB 0.455 38.905 38.487 -0.061 0.000 1.210 179 N HN 0.602 nan 8.380 nan 0.000 0.512 180 L N 3.204 124.414 121.223 -0.022 0.000 2.376 180 L HA 0.484 4.825 4.340 0.001 0.000 0.258 180 L C -1.449 175.436 176.870 0.024 0.000 1.013 180 L CA -1.978 52.868 54.840 0.011 0.000 0.822 180 L CB 2.175 44.260 42.059 0.044 0.000 1.388 180 L HN 0.182 nan 8.230 nan 0.000 0.413 181 P HA -0.137 nan 4.420 nan 0.000 0.213 181 P C -0.306 177.016 177.300 0.036 0.000 1.170 181 P CA 1.244 64.358 63.100 0.024 0.000 0.902 181 P CB 0.229 31.940 31.700 0.018 0.000 0.789 182 Q N 0.130 119.957 119.800 0.044 0.000 2.421 182 Q HA 0.236 4.577 4.340 0.001 0.000 0.242 182 Q C -0.563 175.486 176.000 0.082 0.000 1.024 182 Q CA -0.102 55.731 55.803 0.050 0.000 0.891 182 Q CB 0.582 29.340 28.738 0.034 0.000 1.222 182 Q HN 0.126 nan 8.270 nan 0.000 0.483 183 K N 1.784 122.248 120.400 0.107 0.000 2.334 183 K HA 0.636 4.956 4.320 0.001 0.000 0.265 183 K C -1.030 175.629 176.600 0.098 0.000 1.039 183 K CA -0.295 56.107 56.287 0.193 0.000 0.920 183 K CB 1.498 34.153 32.500 0.258 0.000 1.160 183 K HN 0.467 nan 8.250 nan 0.000 0.451 184 A N 1.610 124.434 122.820 0.007 0.000 2.401 184 A HA 0.567 4.887 4.320 0.001 0.000 0.310 184 A C -0.267 177.267 177.584 -0.082 0.000 1.075 184 A CA -0.835 51.187 52.037 -0.025 0.000 0.746 184 A CB 1.140 20.123 19.000 -0.029 0.000 1.277 184 A HN 0.663 nan 8.150 nan 0.000 0.425 185 S N 0.848 116.529 115.700 -0.032 0.000 2.579 185 S HA 0.537 5.008 4.470 0.001 0.000 0.275 185 S C 0.652 175.230 174.600 -0.037 0.000 1.345 185 S CA 0.062 58.246 58.200 -0.025 0.000 1.031 185 S CB 0.816 64.030 63.200 0.024 0.000 0.892 185 S HN 1.558 nan 8.310 nan 0.000 0.529 186 G N -0.009 108.773 108.800 -0.031 0.000 2.562 186 G HA2 0.445 4.406 3.960 0.001 0.000 0.275 186 G HA3 0.445 4.406 3.960 0.001 0.000 0.275 186 G C 0.344 175.324 174.900 0.134 0.000 1.196 186 G CA -1.081 44.010 45.100 -0.015 0.000 0.908 186 G HN 0.771 nan 8.290 nan 0.000 0.524 187 F N -0.785 119.119 119.950 -0.077 0.000 2.184 187 F HA -0.163 4.365 4.527 0.001 0.000 0.301 187 F C 2.454 178.243 175.800 -0.018 0.000 1.076 187 F CA 0.314 58.283 58.000 -0.051 0.000 1.295 187 F CB 0.153 39.135 39.000 -0.030 0.000 1.026 187 F HN 0.264 nan 8.300 nan 0.000 0.494 188 L N -0.196 121.146 121.223 0.197 0.000 2.131 188 L HA -0.126 4.214 4.340 0.001 0.000 0.206 188 L C 2.140 179.062 176.870 0.086 0.000 1.087 188 L CA 1.404 56.324 54.840 0.132 0.000 0.767 188 L CB -0.578 41.557 42.059 0.127 0.000 0.917 188 L HN 0.112 nan 8.230 nan 0.000 0.441 189 M N -1.400 118.247 119.600 0.079 0.000 2.254 189 M HA -0.170 4.310 4.480 0.001 0.000 0.265 189 M C 2.107 178.382 176.300 -0.042 0.000 1.066 189 M CA 1.278 56.607 55.300 0.048 0.000 1.123 189 M CB 0.016 32.685 32.600 0.115 0.000 1.388 189 M HN 0.070 nan 8.290 nan 0.000 0.425 190 K N 1.073 121.467 120.400 -0.009 0.000 2.026 190 K HA -0.169 4.151 4.320 0.001 0.000 0.208 190 K C 1.872 178.415 176.600 -0.095 0.000 1.048 190 K CA 1.704 57.964 56.287 -0.045 0.000 0.929 190 K CB -0.364 32.116 32.500 -0.033 0.000 0.713 190 K HN 0.256 nan 8.250 nan 0.000 0.439 191 K N 0.297 120.652 120.400 -0.074 0.000 2.020 191 K HA -0.201 4.119 4.320 0.001 0.000 0.212 191 K C 1.777 178.245 176.600 -0.220 0.000 1.050 191 K CA 1.827 58.068 56.287 -0.076 0.000 0.929 191 K CB -0.083 32.435 32.500 0.030 0.000 0.714 191 K HN 0.193 nan 8.250 nan 0.000 0.443 192 E N 0.886 120.918 120.200 -0.280 0.000 2.012 192 E HA -0.221 4.130 4.350 0.001 0.000 0.197 192 E C 2.265 178.750 176.600 -0.193 0.000 1.007 192 E CA 1.216 57.364 56.400 -0.420 0.000 0.816 192 E CB -0.506 28.587 29.700 -1.012 0.000 0.762 192 E HN 0.338 nan 8.360 nan 0.000 0.451 193 L N 1.161 122.253 121.223 -0.219 0.000 2.013 193 L HA -0.261 4.079 4.340 0.001 0.000 0.212 193 L C 2.290 179.144 176.870 -0.026 0.000 1.073 193 L CA 1.511 56.324 54.840 -0.044 0.000 0.753 193 L CB -0.593 41.452 42.059 -0.025 0.000 0.890 193 L HN 0.063 nan 8.230 nan 0.000 0.432 194 D N -0.979 119.356 120.400 -0.110 0.000 2.087 194 D HA -0.212 4.428 4.640 0.001 0.000 0.192 194 D C 2.043 178.202 176.300 -0.234 0.000 0.993 194 D CA 1.460 55.354 54.000 -0.177 0.000 0.828 194 D CB -0.304 40.349 40.800 -0.246 0.000 0.968 194 D HN 0.201 nan 8.370 nan 0.000 0.448 195 Y N -0.345 119.761 120.300 -0.323 0.000 2.097 195 Y HA -0.189 4.362 4.550 0.001 0.000 0.282 195 Y C 2.299 178.007 175.900 -0.320 0.000 1.152 195 Y CA 1.175 59.032 58.100 -0.404 0.000 1.136 195 Y CB -0.591 37.446 38.460 -0.706 0.000 0.975 195 Y HN -0.032 nan 8.280 nan 0.000 0.498 196 F N -0.296 119.646 119.950 -0.013 0.000 2.161 196 F HA -0.288 4.240 4.527 0.001 0.000 0.300 196 F C 2.789 178.592 175.800 0.005 0.000 1.089 196 F CA 1.609 59.618 58.000 0.016 0.000 1.282 196 F CB -1.163 37.850 39.000 0.021 0.000 1.010 196 F HN 0.094 nan 8.300 nan 0.000 0.485 197 S N 0.587 116.370 115.700 0.138 0.000 2.368 197 S HA -0.253 4.218 4.470 0.001 0.000 0.224 197 S C 2.087 176.695 174.600 0.013 0.000 1.029 197 S CA 1.233 59.474 58.200 0.068 0.000 0.988 197 S CB -0.690 62.521 63.200 0.017 0.000 0.838 197 S HN 0.567 nan 8.310 nan 0.000 0.462 198 K N 2.104 122.470 120.400 -0.056 0.000 1.991 198 K HA -0.018 4.302 4.320 0.001 0.000 0.212 198 K C 2.298 178.846 176.600 -0.086 0.000 1.049 198 K CA 1.558 57.782 56.287 -0.104 0.000 0.932 198 K CB -1.045 31.337 32.500 -0.197 0.000 0.717 198 K HN 0.375 nan 8.250 nan 0.000 0.441 199 A N 0.714 123.479 122.820 -0.092 0.000 2.019 199 A HA -0.055 4.266 4.320 0.001 0.000 0.219 199 A C 2.018 179.643 177.584 0.068 0.000 1.164 199 A CA 1.199 53.143 52.037 -0.156 0.000 0.644 199 A CB -0.365 18.530 19.000 -0.175 0.000 0.805 199 A HN 0.348 nan 8.150 nan 0.000 0.449 200 L N -1.012 120.286 121.223 0.125 0.000 2.446 200 L HA 0.089 4.429 4.340 0.001 0.000 0.219 200 L C 1.990 178.923 176.870 0.105 0.000 1.116 200 L CA 1.346 56.285 54.840 0.164 0.000 0.844 200 L CB -0.139 42.017 42.059 0.163 0.000 0.970 200 L HN 0.476 nan 8.230 nan 0.000 0.457 201 E N -0.981 119.253 120.200 0.057 0.000 2.378 201 E HA 0.201 4.551 4.350 0.001 0.000 0.200 201 E C 0.865 177.474 176.600 0.015 0.000 0.882 201 E CA 0.502 56.922 56.400 0.034 0.000 1.061 201 E CB 0.267 29.978 29.700 0.018 0.000 1.049 201 E HN 0.133 nan 8.360 nan 0.000 0.494 202 K N 2.812 123.204 120.400 -0.015 0.000 2.800 202 K HA 0.291 4.611 4.320 0.001 0.000 0.185 202 K C -2.784 173.779 176.600 -0.063 0.000 1.082 202 K CA -1.704 54.564 56.287 -0.031 0.000 0.978 202 K CB -0.019 32.455 32.500 -0.044 0.000 1.364 202 K HN 0.011 nan 8.250 nan 0.000 0.592 203 P HA 0.271 nan 4.420 nan 0.000 0.279 203 P C -0.692 176.533 177.300 -0.125 0.000 1.239 203 P CA -0.106 62.899 63.100 -0.158 0.000 0.789 203 P CB 1.242 32.847 31.700 -0.159 0.000 0.933 204 E N 2.255 122.355 120.200 -0.167 0.000 2.425 204 E HA 0.237 4.587 4.350 0.001 0.000 0.258 204 E C 0.374 176.936 176.600 -0.064 0.000 1.151 204 E CA 0.360 56.701 56.400 -0.098 0.000 0.958 204 E CB 0.375 30.017 29.700 -0.095 0.000 0.968 204 E HN 0.332 nan 8.360 nan 0.000 0.451 205 R N 1.031 121.521 120.500 -0.017 0.000 2.740 205 R HA 0.396 4.736 4.340 0.001 0.000 0.273 205 R C -2.545 173.775 176.300 0.034 0.000 0.998 205 R CA -2.043 54.067 56.100 0.017 0.000 0.900 205 R CB 1.472 31.775 30.300 0.005 0.000 1.223 205 R HN 0.343 nan 8.270 nan 0.000 0.466 206 P HA -0.016 nan 4.420 nan 0.000 0.267 206 P C -1.038 176.330 177.300 0.112 0.000 1.205 206 P CA -0.013 63.099 63.100 0.020 0.000 0.765 206 P CB 0.275 32.065 31.700 0.150 0.000 0.828 207 F N 5.685 125.543 119.950 -0.153 0.000 2.421 207 F HA 0.405 4.932 4.527 0.001 0.000 0.358 207 F C -0.796 174.971 175.800 -0.056 0.000 1.115 207 F CA -1.636 56.319 58.000 -0.074 0.000 1.160 207 F CB -0.109 38.843 39.000 -0.079 0.000 1.123 207 F HN 0.069 nan 8.300 nan 0.000 0.508 208 L N 6.252 127.834 121.223 0.597 0.000 2.329 208 L HA 0.842 5.182 4.340 0.001 0.000 0.279 208 L C -1.267 175.781 176.870 0.296 0.000 1.014 208 L CA -0.389 54.654 54.840 0.338 0.000 0.814 208 L CB 1.523 43.780 42.059 0.330 0.000 1.257 208 L HN 0.664 nan 8.230 nan 0.000 0.424 209 A N 6.246 129.099 122.820 0.055 0.000 2.343 209 A HA 0.750 5.070 4.320 0.001 0.000 0.308 209 A C -0.924 176.659 177.584 -0.002 0.000 1.092 209 A CA -0.411 51.658 52.037 0.053 0.000 0.751 209 A CB 0.573 19.508 19.000 -0.109 0.000 1.203 209 A HN 0.689 nan 8.150 nan 0.000 0.452 210 I N 3.347 123.924 120.570 0.011 0.000 2.330 210 I HA 0.313 4.484 4.170 0.001 0.000 0.289 210 I C -0.889 175.236 176.117 0.013 0.000 1.001 210 I CA -0.192 61.035 61.300 -0.122 0.000 1.193 210 I CB 1.236 38.987 38.000 -0.415 0.000 1.345 210 I HN 0.479 nan 8.210 nan 0.000 0.461 211 L N 6.491 127.722 121.223 0.014 0.000 2.316 211 L HA 0.596 4.937 4.340 0.001 0.000 0.280 211 L C 0.535 177.472 176.870 0.112 0.000 1.006 211 L CA -0.479 54.423 54.840 0.103 0.000 0.836 211 L CB 1.569 43.671 42.059 0.071 0.000 1.221 211 L HN 0.621 nan 8.230 nan 0.000 0.418 212 G N 1.338 110.258 108.800 0.201 0.000 2.477 212 G HA2 0.789 4.750 3.960 0.001 0.000 0.304 212 G HA3 0.789 4.750 3.960 0.001 0.000 0.304 212 G C -0.388 174.620 174.900 0.180 0.000 1.175 212 G CA -0.326 44.896 45.100 0.203 0.000 0.907 212 G HN 0.779 nan 8.290 nan 0.000 0.509 213 G N -2.098 106.802 108.800 0.167 0.000 2.411 213 G HA2 0.610 4.570 3.960 0.001 0.000 0.295 213 G HA3 0.610 4.570 3.960 0.001 0.000 0.295 213 G C 0.009 174.992 174.900 0.139 0.000 1.542 213 G CA 0.339 45.527 45.100 0.147 0.000 0.814 213 G HN 1.288 nan 8.290 nan 0.000 0.557 214 A N -0.673 122.212 122.820 0.109 0.000 1.993 214 A HA 0.766 5.086 4.320 0.001 0.000 0.207 214 A C 1.358 178.989 177.584 0.078 0.000 1.224 214 A CA 2.044 54.134 52.037 0.088 0.000 0.749 214 A CB -0.245 18.779 19.000 0.040 0.000 0.884 214 A HN 1.830 nan 8.150 nan 0.000 0.467 215 K N 0.216 120.659 120.400 0.072 0.000 2.463 215 K HA 0.628 4.948 4.320 0.001 0.000 0.255 215 K C 0.676 177.326 176.600 0.083 0.000 0.942 215 K CA -0.001 56.321 56.287 0.059 0.000 0.814 215 K CB 0.712 33.226 32.500 0.024 0.000 1.122 215 K HN 0.293 nan 8.250 nan 0.000 0.425 216 V N 1.863 121.829 119.914 0.087 0.000 2.252 216 V HA -0.301 3.819 4.120 0.001 0.000 0.249 216 V C 3.207 179.345 176.094 0.075 0.000 1.056 216 V CA 2.961 65.320 62.300 0.098 0.000 1.022 216 V CB -1.047 30.781 31.823 0.008 0.000 0.641 216 V HN 0.989 nan 8.190 nan 0.000 0.445 217 K N -0.167 120.259 120.400 0.042 0.000 2.211 217 K HA -0.268 4.052 4.320 0.001 0.000 0.204 217 K C 1.646 178.273 176.600 0.045 0.000 1.047 217 K CA 2.043 58.351 56.287 0.036 0.000 0.935 217 K CB -0.808 31.704 32.500 0.020 0.000 0.728 217 K HN 0.665 nan 8.250 nan 0.000 0.452 218 D N -0.281 120.150 120.400 0.052 0.000 2.333 218 D HA -0.009 4.632 4.640 0.001 0.000 0.208 218 D C 1.293 177.634 176.300 0.068 0.000 0.984 218 D CA 0.626 54.658 54.000 0.053 0.000 0.873 218 D CB 0.517 41.346 40.800 0.049 0.000 0.935 218 D HN 0.454 nan 8.370 nan 0.000 0.521 219 K N 0.194 120.647 120.400 0.089 0.000 2.360 219 K HA 0.187 4.508 4.320 0.001 0.000 0.196 219 K C 1.982 178.646 176.600 0.107 0.000 1.049 219 K CA -0.263 56.086 56.287 0.104 0.000 1.049 219 K CB 0.866 33.447 32.500 0.135 0.000 0.881 219 K HN 0.151 nan 8.250 nan 0.000 0.542 220 I N 1.739 122.370 120.570 0.102 0.000 2.113 220 I HA -0.384 3.786 4.170 0.001 0.000 0.242 220 I C 2.022 178.186 176.117 0.078 0.000 1.064 220 I CA 1.741 63.100 61.300 0.099 0.000 1.320 220 I CB 0.254 38.298 38.000 0.074 0.000 1.028 220 I HN 0.108 nan 8.210 nan 0.000 0.406 221 Q N 0.132 119.969 119.800 0.061 0.000 2.119 221 Q HA -0.180 4.160 4.340 0.001 0.000 0.201 221 Q C 2.118 178.148 176.000 0.050 0.000 0.972 221 Q CA 1.505 57.338 55.803 0.049 0.000 0.847 221 Q CB -0.721 28.041 28.738 0.040 0.000 0.903 221 Q HN 0.542 nan 8.270 nan 0.000 0.433 222 L N 0.512 121.770 121.223 0.058 0.000 2.012 222 L HA -0.172 4.168 4.340 0.001 0.000 0.210 222 L C 2.065 178.967 176.870 0.053 0.000 1.073 222 L CA 1.572 56.449 54.840 0.060 0.000 0.748 222 L CB -0.484 41.619 42.059 0.073 0.000 0.891 222 L HN 0.156 nan 8.230 nan 0.000 0.431 223 I N -0.890 119.717 120.570 0.062 0.000 2.179 223 I HA -0.306 3.865 4.170 0.001 0.000 0.242 223 I C 2.498 178.631 176.117 0.028 0.000 1.088 223 I CA 1.405 62.733 61.300 0.046 0.000 1.357 223 I CB -0.621 37.429 38.000 0.084 0.000 1.051 223 I HN 0.228 nan 8.210 nan 0.000 0.409 224 K N 0.771 121.197 120.400 0.044 0.000 2.009 224 K HA -0.253 4.067 4.320 0.001 0.000 0.210 224 K C 2.006 178.614 176.600 0.014 0.000 1.049 224 K CA 2.198 58.504 56.287 0.031 0.000 0.929 224 K CB -0.414 32.109 32.500 0.039 0.000 0.714 224 K HN 0.212 nan 8.250 nan 0.000 0.440 225 N N 0.524 119.236 118.700 0.020 0.000 2.166 225 N HA -0.123 4.617 4.740 0.001 0.000 0.186 225 N C 1.639 177.149 175.510 -0.000 0.000 1.019 225 N CA 1.233 54.293 53.050 0.018 0.000 0.856 225 N CB 0.041 38.548 38.487 0.033 0.000 0.993 225 N HN 0.049 nan 8.380 nan 0.000 0.426 226 M N -0.325 119.266 119.600 -0.015 0.000 2.374 226 M HA -0.032 4.449 4.480 0.001 0.000 0.264 226 M C 1.208 177.426 176.300 -0.136 0.000 1.067 226 M CA 0.569 55.822 55.300 -0.078 0.000 1.103 226 M CB -0.712 31.837 32.600 -0.085 0.000 1.402 226 M HN 0.208 nan 8.290 nan 0.000 0.444 227 L N 0.459 121.632 121.223 -0.083 0.000 2.362 227 L HA -0.148 4.192 4.340 0.001 0.000 0.219 227 L C 1.672 178.492 176.870 -0.083 0.000 1.134 227 L CA 1.522 56.308 54.840 -0.089 0.000 0.807 227 L CB -0.758 41.275 42.059 -0.044 0.000 0.927 227 L HN 0.218 nan 8.230 nan 0.000 0.447 228 D N -1.096 119.268 120.400 -0.060 0.000 2.305 228 D HA -0.056 4.584 4.640 0.001 0.000 0.206 228 D C 1.692 177.967 176.300 -0.043 0.000 0.974 228 D CA 0.590 54.566 54.000 -0.039 0.000 0.871 228 D CB 0.466 41.260 40.800 -0.010 0.000 0.947 228 D HN 0.216 nan 8.370 nan 0.000 0.516 229 K N -0.082 120.275 120.400 -0.073 0.000 2.391 229 K HA 0.109 4.430 4.320 0.001 0.000 0.197 229 K C 0.638 177.143 176.600 -0.158 0.000 1.087 229 K CA -0.014 56.255 56.287 -0.030 0.000 1.012 229 K CB 1.121 33.686 32.500 0.109 0.000 0.925 229 K HN 0.006 nan 8.250 nan 0.000 0.547 230 V N -1.253 118.420 119.914 -0.400 0.000 3.109 230 V HA 0.397 4.518 4.120 0.001 0.000 0.317 230 V C 0.362 176.238 176.094 -0.364 0.000 1.074 230 V CA -0.759 61.193 62.300 -0.581 0.000 1.033 230 V CB 1.609 32.962 31.823 -0.783 0.000 1.111 230 V HN -0.026 nan 8.190 nan 0.000 0.458 231 N N -0.126 118.299 118.700 -0.458 0.000 2.510 231 N HA 0.315 5.055 4.740 0.001 0.000 0.186 231 N C -0.203 174.876 175.510 -0.719 0.000 1.051 231 N CA 0.727 53.377 53.050 -0.667 0.000 0.877 231 N CB 0.411 38.290 38.487 -1.013 0.000 1.183 231 N HN 0.731 nan 8.380 nan 0.000 0.443 232 F N -0.064 119.821 119.950 -0.109 0.000 2.620 232 F HA 0.622 5.149 4.527 0.001 0.000 0.320 232 F C -0.131 175.565 175.800 -0.173 0.000 1.069 232 F CA -1.155 56.769 58.000 -0.128 0.000 0.953 232 F CB 2.284 41.227 39.000 -0.095 0.000 1.322 232 F HN -0.336 nan 8.300 nan 0.000 0.479 233 M N 2.580 122.185 119.600 0.009 0.000 2.333 233 M HA 0.527 5.007 4.480 0.001 0.000 0.286 233 M C -2.416 173.769 176.300 -0.191 0.000 1.113 233 M CA -0.202 55.031 55.300 -0.111 0.000 0.959 233 M CB 2.129 34.632 32.600 -0.162 0.000 1.776 233 M HN 0.623 nan 8.290 nan 0.000 0.492 234 I N 5.521 125.979 120.570 -0.187 0.000 2.389 234 I HA 0.419 4.589 4.170 0.001 0.000 0.288 234 I C -0.616 175.384 176.117 -0.196 0.000 0.999 234 I CA -0.842 60.319 61.300 -0.232 0.000 1.129 234 I CB 1.679 39.553 38.000 -0.210 0.000 1.288 234 I HN 0.542 nan 8.210 nan 0.000 0.444 235 I N 5.460 125.902 120.570 -0.212 0.000 2.315 235 I HA 0.465 4.635 4.170 0.001 0.000 0.291 235 I C 0.700 176.831 176.117 0.023 0.000 1.006 235 I CA 0.191 61.441 61.300 -0.082 0.000 1.265 235 I CB 0.923 38.876 38.000 -0.079 0.000 1.387 235 I HN 0.669 nan 8.210 nan 0.000 0.475 236 G N 3.102 111.920 108.800 0.029 0.000 3.140 236 G HA2 0.764 4.725 3.960 0.001 0.000 0.271 236 G HA3 0.764 4.725 3.960 0.001 0.000 0.271 236 G C -0.146 174.810 174.900 0.094 0.000 1.370 236 G CA -0.272 44.858 45.100 0.051 0.000 1.014 236 G HN 0.951 nan 8.290 nan 0.000 0.541 237 G N -1.608 107.263 108.800 0.119 0.000 2.681 237 G HA2 0.306 4.267 3.960 0.001 0.000 0.220 237 G HA3 0.306 4.267 3.960 0.001 0.000 0.220 237 G C 1.109 176.101 174.900 0.154 0.000 1.353 237 G CA 0.428 45.623 45.100 0.159 0.000 0.872 237 G HN 1.832 nan 8.290 nan 0.000 0.557 238 G N -0.144 108.785 108.800 0.216 0.000 2.623 238 G HA2 0.253 4.213 3.960 0.001 0.000 0.214 238 G HA3 0.253 4.213 3.960 0.001 0.000 0.214 238 G C 1.874 176.954 174.900 0.300 0.000 1.138 238 G CA 1.706 47.011 45.100 0.342 0.000 0.794 238 G HN 1.397 nan 8.290 nan 0.000 0.535 239 M N 0.085 119.812 119.600 0.211 0.000 2.374 239 M HA 0.305 4.785 4.480 0.001 0.000 0.264 239 M C 2.462 178.955 176.300 0.322 0.000 1.067 239 M CA 1.359 56.807 55.300 0.248 0.000 1.103 239 M CB -0.286 32.477 32.600 0.272 0.000 1.402 239 M HN 0.077 nan 8.290 nan 0.000 0.444 240 A N 0.731 123.644 122.820 0.154 0.000 1.940 240 A HA -0.165 4.156 4.320 0.001 0.000 0.219 240 A C 1.780 179.323 177.584 -0.068 0.000 1.176 240 A CA 1.599 53.650 52.037 0.023 0.000 0.631 240 A CB -1.324 17.571 19.000 -0.175 0.000 0.814 240 A HN 0.721 nan 8.150 nan 0.000 0.446 241 Y N -0.103 120.254 120.300 0.094 0.000 2.293 241 Y HA -0.122 4.428 4.550 0.001 0.000 0.291 241 Y C 2.879 178.784 175.900 0.008 0.000 1.137 241 Y CA 1.418 59.523 58.100 0.008 0.000 1.202 241 Y CB -0.955 37.481 38.460 -0.040 0.000 0.990 241 Y HN 0.214 nan 8.280 nan 0.000 0.537 242 T N 0.354 115.009 114.554 0.168 0.000 2.803 242 T HA -0.165 4.186 4.350 0.001 0.000 0.269 242 T C 1.414 176.015 174.700 -0.165 0.000 1.052 242 T CA 1.460 63.561 62.100 0.003 0.000 1.136 242 T CB -0.464 68.362 68.868 -0.070 0.000 0.864 242 T HN 0.179 nan 8.240 nan 0.000 0.467 243 F N 0.870 120.733 119.950 -0.144 0.000 2.074 243 F HA 0.165 4.693 4.527 0.001 0.000 0.290 243 F C 2.183 177.792 175.800 -0.318 0.000 1.118 243 F CA 0.693 58.520 58.000 -0.289 0.000 1.199 243 F CB -0.717 37.909 39.000 -0.623 0.000 1.012 243 F HN 0.010 nan 8.300 nan 0.000 0.472 244 L N 0.293 121.415 121.223 -0.168 0.000 2.089 244 L HA -0.312 4.028 4.340 0.001 0.000 0.213 244 L C 2.439 179.295 176.870 -0.024 0.000 1.079 244 L CA 1.746 56.521 54.840 -0.107 0.000 0.758 244 L CB -0.742 41.310 42.059 -0.012 0.000 0.891 244 L HN 0.181 nan 8.230 nan 0.000 0.433 245 K N 0.014 120.407 120.400 -0.012 0.000 2.057 245 K HA -0.162 4.158 4.320 0.001 0.000 0.207 245 K C 1.717 178.280 176.600 -0.061 0.000 1.049 245 K CA 1.245 57.514 56.287 -0.029 0.000 0.931 245 K CB 0.161 32.635 32.500 -0.043 0.000 0.714 245 K HN 0.231 nan 8.250 nan 0.000 0.440 246 E N 0.128 120.280 120.200 -0.080 0.000 2.479 246 E HA 0.014 4.364 4.350 0.001 0.000 0.193 246 E C 1.463 178.042 176.600 -0.036 0.000 1.049 246 E CA 0.309 56.662 56.400 -0.078 0.000 0.870 246 E CB 0.535 30.164 29.700 -0.119 0.000 0.944 246 E HN 0.398 nan 8.360 nan 0.000 0.492 247 L N -0.349 120.862 121.223 -0.021 0.000 2.642 247 L HA 0.165 4.506 4.340 0.001 0.000 0.233 247 L C 1.295 178.180 176.870 0.024 0.000 1.077 247 L CA 0.312 55.163 54.840 0.018 0.000 0.879 247 L CB 0.422 42.504 42.059 0.039 0.000 1.151 247 L HN -0.180 nan 8.230 nan 0.000 0.495 248 K N -0.076 120.333 120.400 0.015 0.000 2.533 248 K HA 0.225 4.545 4.320 0.001 0.000 0.202 248 K C 0.488 177.099 176.600 0.017 0.000 1.096 248 K CA 0.639 56.942 56.287 0.027 0.000 1.056 248 K CB 0.122 32.650 32.500 0.047 0.000 0.890 248 K HN 0.192 nan 8.250 nan 0.000 0.552 249 N N 1.673 120.372 118.700 -0.001 0.000 2.725 249 N HA -0.239 4.501 4.740 0.001 0.000 0.251 249 N C 0.170 175.680 175.510 -0.001 0.000 1.031 249 N CA 1.379 54.421 53.050 -0.013 0.000 0.720 249 N CB -2.149 36.331 38.487 -0.012 0.000 0.930 249 N HN 0.388 nan 8.380 nan 0.000 0.543 250 M N 0.138 119.745 119.600 0.013 0.000 2.235 250 M HA 0.236 4.716 4.480 0.001 0.000 0.351 250 M C 0.167 176.476 176.300 0.015 0.000 1.178 250 M CA -0.201 55.121 55.300 0.036 0.000 1.143 250 M CB 0.652 33.299 32.600 0.079 0.000 1.530 250 M HN 0.569 nan 8.290 nan 0.000 0.461 251 Q N 5.201 125.011 119.800 0.018 0.000 2.274 251 Q HA 0.336 4.677 4.340 0.001 0.000 0.256 251 Q C 0.144 176.142 176.000 -0.003 0.000 0.927 251 Q CA -0.228 55.576 55.803 0.002 0.000 0.939 251 Q CB 0.980 29.722 28.738 0.007 0.000 1.201 251 Q HN 0.795 nan 8.270 nan 0.000 0.426 252 I N -1.027 119.531 120.570 -0.019 0.000 3.856 252 I HA 0.400 4.571 4.170 0.001 0.000 0.333 252 I C 0.846 176.919 176.117 -0.073 0.000 1.525 252 I CA -0.298 60.950 61.300 -0.086 0.000 1.173 252 I CB -0.465 37.470 38.000 -0.109 0.000 1.175 252 I HN 0.833 nan 8.210 nan 0.000 0.424 253 G N 2.838 111.636 108.800 -0.004 0.000 2.698 253 G HA2 -0.457 3.503 3.960 0.001 0.000 0.337 253 G HA3 -0.457 3.503 3.960 0.001 0.000 0.337 253 G C 0.858 175.778 174.900 0.032 0.000 1.196 253 G CA 1.105 46.227 45.100 0.038 0.000 0.965 253 G HN 0.862 nan 8.290 nan 0.000 0.550 254 A N -0.247 122.573 122.820 -0.001 0.000 2.508 254 A HA 0.711 5.031 4.320 0.001 0.000 0.257 254 A C 1.128 178.657 177.584 -0.093 0.000 1.226 254 A CA 1.350 53.373 52.037 -0.024 0.000 0.947 254 A CB 0.177 19.155 19.000 -0.037 0.000 1.079 254 A HN 1.353 nan 8.150 nan 0.000 0.531 255 S N 0.841 116.453 115.700 -0.147 0.000 2.563 255 S HA 0.312 4.782 4.470 0.001 0.000 0.284 255 S C 0.426 174.928 174.600 -0.163 0.000 1.331 255 S CA -0.163 57.888 58.200 -0.249 0.000 1.047 255 S CB 0.263 63.141 63.200 -0.537 0.000 0.859 255 S HN 0.431 nan 8.310 nan 0.000 0.514 256 L N 2.411 123.507 121.223 -0.211 0.000 2.473 256 L HA 0.472 4.812 4.340 0.001 0.000 0.268 256 L C -0.148 176.647 176.870 -0.125 0.000 1.215 256 L CA -0.204 54.454 54.840 -0.302 0.000 0.823 256 L CB -0.228 41.680 42.059 -0.251 0.000 1.099 256 L HN 0.704 nan 8.230 nan 0.000 0.483 257 F N -2.040 117.882 119.950 -0.045 0.000 2.654 257 F HA 0.424 4.951 4.527 0.001 0.000 0.308 257 F C -1.035 174.738 175.800 -0.045 0.000 1.108 257 F CA -1.456 56.522 58.000 -0.037 0.000 0.957 257 F CB 0.888 39.862 39.000 -0.044 0.000 1.309 257 F HN 0.250 nan 8.300 nan 0.000 0.446 258 D N 1.760 122.296 120.400 0.226 0.000 2.380 258 D HA 0.287 4.927 4.640 0.001 0.000 0.230 258 D C 1.206 177.614 176.300 0.179 0.000 1.154 258 D CA 0.584 54.662 54.000 0.129 0.000 0.859 258 D CB 1.794 42.613 40.800 0.031 0.000 1.045 258 D HN 0.970 nan 8.370 nan 0.000 0.495 259 E N 2.769 123.109 120.200 0.233 0.000 2.233 259 E HA -0.250 4.100 4.350 0.001 0.000 0.199 259 E C 1.324 177.949 176.600 0.042 0.000 1.004 259 E CA 1.416 57.911 56.400 0.157 0.000 0.819 259 E CB -0.571 29.216 29.700 0.145 0.000 0.738 259 E HN 0.625 nan 8.360 nan 0.000 0.478 260 E N -0.825 119.393 120.200 0.029 0.000 2.479 260 E HA 0.217 4.568 4.350 0.001 0.000 0.193 260 E C 2.240 178.821 176.600 -0.033 0.000 1.049 260 E CA 0.153 56.551 56.400 -0.004 0.000 0.870 260 E CB 0.389 30.089 29.700 -0.000 0.000 0.944 260 E HN 0.487 nan 8.360 nan 0.000 0.492 261 G N 1.937 110.711 108.800 -0.045 0.000 2.446 261 G HA2 -0.343 3.617 3.960 0.001 0.000 0.217 261 G HA3 -0.343 3.617 3.960 0.001 0.000 0.217 261 G C 1.722 176.539 174.900 -0.138 0.000 1.168 261 G CA 0.870 45.901 45.100 -0.116 0.000 0.771 261 G HN 0.361 nan 8.290 nan 0.000 0.551 262 A N 0.278 123.033 122.820 -0.108 0.000 1.909 262 A HA -0.204 4.116 4.320 0.001 0.000 0.221 262 A C 2.535 180.075 177.584 -0.074 0.000 1.223 262 A CA 2.989 54.968 52.037 -0.095 0.000 0.658 262 A CB -1.194 17.760 19.000 -0.076 0.000 0.831 262 A HN 0.359 nan 8.150 nan 0.000 0.462 263 T N -0.098 114.422 114.554 -0.056 0.000 2.809 263 T HA 0.008 4.359 4.350 0.001 0.000 0.260 263 T C 1.849 176.527 174.700 -0.035 0.000 1.039 263 T CA 1.235 63.314 62.100 -0.035 0.000 1.141 263 T CB -0.414 68.440 68.868 -0.023 0.000 0.869 263 T HN 0.431 nan 8.240 nan 0.000 0.437 264 I N 1.318 121.858 120.570 -0.051 0.000 2.068 264 I HA -0.208 3.962 4.170 0.001 0.000 0.238 264 I C 2.460 178.549 176.117 -0.048 0.000 1.046 264 I CA 1.262 62.535 61.300 -0.044 0.000 1.306 264 I CB -0.805 37.156 38.000 -0.066 0.000 1.023 264 I HN 0.055 nan 8.210 nan 0.000 0.399 265 V N 1.259 121.083 119.914 -0.151 0.000 2.660 265 V HA -0.347 3.773 4.120 0.001 0.000 0.257 265 V C 2.944 179.060 176.094 0.037 0.000 1.088 265 V CA 2.392 64.612 62.300 -0.134 0.000 1.106 265 V CB -1.679 29.930 31.823 -0.357 0.000 0.686 265 V HN 0.587 nan 8.190 nan 0.000 0.481 266 K N 0.447 120.851 120.400 0.008 0.000 1.969 266 K HA -0.286 4.035 4.320 0.001 0.000 0.216 266 K C 1.924 178.560 176.600 0.060 0.000 1.048 266 K CA 1.997 58.304 56.287 0.034 0.000 0.948 266 K CB -1.027 31.481 32.500 0.013 0.000 0.726 266 K HN 0.666 nan 8.250 nan 0.000 0.442 267 E N 0.310 120.539 120.200 0.049 0.000 2.045 267 E HA -0.216 4.134 4.350 0.001 0.000 0.212 267 E C 2.128 178.779 176.600 0.084 0.000 1.039 267 E CA 1.651 58.084 56.400 0.056 0.000 0.860 267 E CB -0.568 29.161 29.700 0.047 0.000 0.776 267 E HN 0.442 nan 8.360 nan 0.000 0.467 268 I N 0.343 120.987 120.570 0.123 0.000 2.121 268 I HA -0.331 3.840 4.170 0.001 0.000 0.243 268 I C 2.510 178.718 176.117 0.150 0.000 1.047 268 I CA 1.753 63.154 61.300 0.167 0.000 1.308 268 I CB -0.930 37.261 38.000 0.319 0.000 1.015 268 I HN 0.236 nan 8.210 nan 0.000 0.410 269 M N 0.265 119.976 119.600 0.184 0.000 2.086 269 M HA -0.160 4.320 4.480 0.001 0.000 0.261 269 M C 2.199 178.553 176.300 0.089 0.000 1.067 269 M CA 1.568 56.959 55.300 0.152 0.000 1.116 269 M CB -0.725 31.979 32.600 0.173 0.000 1.348 269 M HN 0.150 nan 8.290 nan 0.000 0.407 270 E N -0.148 120.096 120.200 0.074 0.000 2.110 270 E HA -0.239 4.112 4.350 0.001 0.000 0.193 270 E C 2.013 178.636 176.600 0.038 0.000 0.988 270 E CA 1.170 57.599 56.400 0.049 0.000 0.804 270 E CB -0.158 29.566 29.700 0.041 0.000 0.745 270 E HN 0.504 nan 8.360 nan 0.000 0.458 271 K N -0.062 120.362 120.400 0.041 0.000 2.217 271 K HA -0.010 4.311 4.320 0.001 0.000 0.202 271 K C 1.851 178.459 176.600 0.013 0.000 1.051 271 K CA 0.899 57.201 56.287 0.025 0.000 0.952 271 K CB -0.008 32.509 32.500 0.027 0.000 0.736 271 K HN 0.021 nan 8.250 nan 0.000 0.453 272 A N 0.930 123.761 122.820 0.019 0.000 2.119 272 A HA -0.091 4.230 4.320 0.001 0.000 0.217 272 A C 1.536 179.119 177.584 -0.001 0.000 1.153 272 A CA 1.001 53.037 52.037 -0.002 0.000 0.692 272 A CB -0.184 18.815 19.000 -0.003 0.000 0.799 272 A HN 0.416 nan 8.150 nan 0.000 0.458 273 E N 0.042 120.249 120.200 0.012 0.000 2.042 273 E HA -0.095 4.255 4.350 0.001 0.000 0.189 273 E C 1.817 178.419 176.600 0.003 0.000 0.974 273 E CA 0.820 57.226 56.400 0.011 0.000 0.806 273 E CB -0.145 29.567 29.700 0.020 0.000 0.769 273 E HN 0.518 nan 8.360 nan 0.000 0.451 274 K N 1.096 121.499 120.400 0.005 0.000 2.000 274 K HA -0.178 4.143 4.320 0.001 0.000 0.218 274 K C 1.699 178.294 176.600 -0.007 0.000 1.053 274 K CA 1.769 58.056 56.287 0.001 0.000 0.946 274 K CB -0.314 32.188 32.500 0.004 0.000 0.723 274 K HN -0.023 nan 8.250 nan 0.000 0.446 275 N N -0.044 118.647 118.700 -0.014 0.000 2.571 275 N HA 0.022 4.762 4.740 0.001 0.000 0.189 275 N C -0.101 175.387 175.510 -0.037 0.000 1.154 275 N CA 0.833 53.866 53.050 -0.027 0.000 0.907 275 N CB 0.195 38.660 38.487 -0.036 0.000 0.977 275 N HN 0.419 nan 8.380 nan 0.000 0.449 276 G N 0.237 109.021 108.800 -0.026 0.000 2.296 276 G HA2 -0.210 3.751 3.960 0.001 0.000 0.263 276 G HA3 -0.210 3.751 3.960 0.001 0.000 0.263 276 G C -0.630 174.242 174.900 -0.046 0.000 0.887 276 G CA 0.041 45.125 45.100 -0.027 0.000 1.318 276 G HN 0.166 nan 8.290 nan 0.000 0.403 277 V N 2.867 122.755 119.914 -0.043 0.000 2.482 277 V HA 0.370 4.490 4.120 0.001 0.000 0.295 277 V C 0.527 176.604 176.094 -0.027 0.000 1.026 277 V CA -1.052 61.212 62.300 -0.061 0.000 0.856 277 V CB 1.917 33.686 31.823 -0.090 0.000 1.001 277 V HN 0.643 nan 8.190 nan 0.000 0.424 278 K N 6.059 126.479 120.400 0.034 0.000 2.338 278 K HA 0.440 4.761 4.320 0.001 0.000 0.290 278 K C -0.352 176.234 176.600 -0.023 0.000 1.069 278 K CA -0.198 56.112 56.287 0.039 0.000 0.941 278 K CB 0.307 32.877 32.500 0.118 0.000 1.023 278 K HN 0.600 nan 8.250 nan 0.000 0.477 279 I N 3.417 123.901 120.570 -0.142 0.000 3.244 279 I HA 0.309 4.480 4.170 0.001 0.000 0.314 279 I C 0.085 175.966 176.117 -0.393 0.000 1.043 279 I CA -0.928 60.181 61.300 -0.318 0.000 1.099 279 I CB 1.587 39.293 38.000 -0.490 0.000 1.449 279 I HN 0.452 nan 8.210 nan 0.000 0.625 280 V N 0.045 119.592 119.914 -0.612 0.000 3.077 280 V HA 0.590 4.710 4.120 0.001 0.000 0.299 280 V C -1.787 173.916 176.094 -0.650 0.000 1.276 280 V CA -0.632 61.380 62.300 -0.479 0.000 0.993 280 V CB 2.028 33.689 31.823 -0.270 0.000 1.076 280 V HN 0.562 nan 8.190 nan 0.000 0.434 281 F N 1.343 121.234 119.950 -0.097 0.000 2.664 281 F HA 0.927 5.454 4.527 0.001 0.000 0.329 281 F C -2.364 173.385 175.800 -0.085 0.000 1.090 281 F CA -2.368 55.576 58.000 -0.093 0.000 0.978 281 F CB 1.458 40.427 39.000 -0.053 0.000 1.378 281 F HN 0.393 nan 8.300 nan 0.000 0.495 282 P HA 0.221 nan 4.420 nan 0.000 0.272 282 P C 0.116 177.338 177.300 -0.131 0.000 1.230 282 P CA 0.063 63.154 63.100 -0.015 0.000 0.788 282 P CB 0.928 32.685 31.700 0.096 0.000 0.949 283 V N -0.158 119.565 119.914 -0.319 0.000 3.484 283 V HA 0.119 4.240 4.120 0.001 0.000 0.252 283 V C 0.043 175.807 176.094 -0.550 0.000 1.282 283 V CA 0.930 63.057 62.300 -0.288 0.000 1.104 283 V CB 0.024 31.757 31.823 -0.150 0.000 0.868 283 V HN 0.698 nan 8.190 nan 0.000 0.457 284 D N -0.820 119.101 120.400 -0.798 0.000 2.570 284 D HA 0.538 5.178 4.640 0.001 0.000 0.244 284 D C -1.093 174.635 176.300 -0.953 0.000 1.178 284 D CA -0.501 53.033 54.000 -0.778 0.000 0.881 284 D CB 1.968 42.609 40.800 -0.265 0.000 1.453 284 D HN 0.020 nan 8.370 nan 0.000 0.447 285 F N -1.554 118.472 119.950 0.126 0.000 2.685 285 F HA 0.566 5.093 4.527 0.001 0.000 0.315 285 F C -0.587 175.321 175.800 0.181 0.000 1.126 285 F CA -1.366 56.738 58.000 0.173 0.000 0.950 285 F CB 1.473 40.624 39.000 0.252 0.000 1.360 285 F HN 0.111 nan 8.300 nan 0.000 0.469 286 V N 1.087 121.267 119.914 0.443 0.000 2.394 286 V HA 0.629 4.750 4.120 0.001 0.000 0.282 286 V C 0.022 176.360 176.094 0.407 0.000 1.031 286 V CA -0.488 62.050 62.300 0.397 0.000 0.881 286 V CB 1.128 33.221 31.823 0.450 0.000 0.982 286 V HN 0.951 nan 8.190 nan 0.000 0.451 287 T N 1.777 116.561 114.554 0.385 0.000 2.949 287 T HA 0.883 5.234 4.350 0.001 0.000 0.287 287 T C -0.012 175.021 174.700 0.554 0.000 1.034 287 T CA -0.393 61.938 62.100 0.385 0.000 1.018 287 T CB 2.067 71.157 68.868 0.370 0.000 1.135 287 T HN 0.982 nan 8.240 nan 0.000 0.532 288 G N 0.048 109.130 108.800 0.469 0.000 2.612 288 G HA2 0.487 4.447 3.960 0.001 0.000 0.298 288 G HA3 0.487 4.447 3.960 0.001 0.000 0.298 288 G C 0.027 174.814 174.900 -0.188 0.000 1.336 288 G CA -0.661 44.625 45.100 0.309 0.000 0.953 288 G HN 0.749 nan 8.290 nan 0.000 0.482 289 D N -0.622 119.234 120.400 -0.906 0.000 2.363 289 D HA 0.049 4.689 4.640 0.001 0.000 0.226 289 D C 0.545 176.462 176.300 -0.639 0.000 1.020 289 D CA 0.364 53.463 54.000 -1.501 0.000 0.892 289 D CB 0.033 39.913 40.800 -1.533 0.000 0.900 289 D HN 0.707 nan 8.370 nan 0.000 0.531 290 K N -2.373 117.834 120.400 -0.323 0.000 2.772 290 K HA 0.220 4.540 4.320 0.001 0.000 0.292 290 K C -1.572 175.036 176.600 0.014 0.000 1.049 290 K CA -0.968 55.239 56.287 -0.134 0.000 0.846 290 K CB -0.160 32.259 32.500 -0.136 0.000 1.514 290 K HN -0.173 nan 8.250 nan 0.000 0.373 291 F N 2.741 122.654 119.950 -0.062 0.000 2.652 291 F HA 0.330 4.857 4.527 0.001 0.000 0.352 291 F C -0.788 175.038 175.800 0.044 0.000 1.259 291 F CA -0.023 58.011 58.000 0.058 0.000 1.249 291 F CB -0.159 38.884 39.000 0.072 0.000 1.628 291 F HN 0.547 nan 8.300 nan 0.000 0.654 292 D N 2.442 122.620 120.400 -0.369 0.000 2.753 292 D HA 0.046 4.687 4.640 0.001 0.000 0.224 292 D C 0.621 176.219 176.300 -1.171 0.000 1.213 292 D CA -0.247 53.320 54.000 -0.722 0.000 0.833 292 D CB 1.805 42.386 40.800 -0.365 0.000 1.607 292 D HN 0.483 nan 8.370 nan 0.000 0.463 293 E N 1.970 121.048 120.200 -1.869 0.000 2.118 293 E HA -0.207 4.143 4.350 0.001 0.000 0.195 293 E C 0.106 176.330 176.600 -0.627 0.000 0.992 293 E CA 1.412 56.775 56.400 -1.728 0.000 0.804 293 E CB 0.072 28.835 29.700 -1.562 0.000 0.741 293 E HN 0.311 nan 8.360 nan 0.000 0.458 294 N N 0.226 118.644 118.700 -0.469 0.000 2.376 294 N HA 0.234 4.975 4.740 0.001 0.000 0.249 294 N C -0.719 174.696 175.510 -0.158 0.000 1.140 294 N CA -0.004 52.895 53.050 -0.252 0.000 0.870 294 N CB 1.242 39.605 38.487 -0.207 0.000 1.124 294 N HN 0.212 nan 8.380 nan 0.000 0.505 295 A N 0.598 123.351 122.820 -0.112 0.000 2.280 295 A HA 0.262 4.582 4.320 0.001 0.000 0.268 295 A C 0.368 177.976 177.584 0.041 0.000 1.111 295 A CA -0.322 51.685 52.037 -0.049 0.000 0.814 295 A CB 0.509 19.496 19.000 -0.021 0.000 1.093 295 A HN 0.169 nan 8.150 nan 0.000 0.498 296 K N 0.125 120.539 120.400 0.024 0.000 2.322 296 K HA 0.335 4.656 4.320 0.001 0.000 0.283 296 K C -0.682 176.155 176.600 0.395 0.000 1.042 296 K CA -0.203 56.187 56.287 0.172 0.000 0.958 296 K CB 1.345 33.976 32.500 0.218 0.000 0.984 296 K HN 0.434 nan 8.250 nan 0.000 0.473 297 V N 2.532 122.658 119.914 0.353 0.000 2.370 297 V HA 0.632 4.753 4.120 0.001 0.000 0.279 297 V C -0.071 176.221 176.094 0.329 0.000 1.029 297 V CA -0.035 62.509 62.300 0.407 0.000 0.870 297 V CB 0.789 32.744 31.823 0.221 0.000 0.984 297 V HN 0.880 nan 8.190 nan 0.000 0.451 298 G N 4.563 113.567 108.800 0.340 0.000 3.042 298 G HA2 0.610 4.570 3.960 0.001 0.000 0.278 298 G HA3 0.610 4.570 3.960 0.001 0.000 0.278 298 G C -1.386 173.583 174.900 0.114 0.000 1.371 298 G CA -0.686 44.461 45.100 0.078 0.000 1.009 298 G HN 0.790 nan 8.290 nan 0.000 0.523 299 Q N -1.453 118.368 119.800 0.035 0.000 2.378 299 Q HA 0.800 5.140 4.340 0.001 0.000 0.276 299 Q C -0.714 175.339 176.000 0.088 0.000 1.083 299 Q CA -0.307 55.553 55.803 0.095 0.000 0.856 299 Q CB 2.084 30.862 28.738 0.066 0.000 1.383 299 Q HN 1.269 nan 8.270 nan 0.000 0.458 300 A N 0.730 123.658 122.820 0.181 0.000 2.573 300 A HA 0.579 4.899 4.320 0.001 0.000 0.299 300 A C -1.075 176.703 177.584 0.323 0.000 1.060 300 A CA -0.358 51.820 52.037 0.235 0.000 0.736 300 A CB 1.493 20.654 19.000 0.269 0.000 1.280 300 A HN 0.563 nan 8.150 nan 0.000 0.401 301 T N 0.862 115.546 114.554 0.216 0.000 2.938 301 T HA 0.585 4.935 4.350 0.001 0.000 0.285 301 T C 1.387 176.247 174.700 0.266 0.000 1.028 301 T CA -0.427 61.749 62.100 0.126 0.000 1.005 301 T CB 0.627 69.522 68.868 0.044 0.000 1.157 301 T HN 0.476 nan 8.240 nan 0.000 0.550 302 I N 0.592 121.274 120.570 0.187 0.000 2.315 302 I HA -0.040 4.130 4.170 0.001 0.000 0.248 302 I C 0.762 176.966 176.117 0.146 0.000 1.117 302 I CA 1.224 62.668 61.300 0.241 0.000 1.404 302 I CB -0.049 38.048 38.000 0.162 0.000 1.071 302 I HN 0.654 nan 8.210 nan 0.000 0.419 303 E N 0.643 120.898 120.200 0.093 0.000 2.110 303 E HA 0.074 4.424 4.350 0.001 0.000 0.300 303 E C 0.598 177.233 176.600 0.058 0.000 1.278 303 E CA 0.285 56.723 56.400 0.062 0.000 1.365 303 E CB 0.117 29.840 29.700 0.039 0.000 1.283 303 E HN 0.419 nan 8.360 nan 0.000 0.490 304 S N -0.414 115.329 115.700 0.071 0.000 1.409 304 S HA 0.094 4.565 4.470 0.001 0.000 0.128 304 S C 0.970 175.607 174.600 0.062 0.000 0.536 304 S CA -0.307 57.925 58.200 0.053 0.000 1.628 304 S CB -1.028 62.201 63.200 0.048 0.000 0.870 304 S HN 0.899 nan 8.310 nan 0.000 0.292 305 G N 2.087 110.951 108.800 0.106 0.000 2.877 305 G HA2 -0.105 3.856 3.960 0.001 0.000 0.279 305 G HA3 -0.105 3.856 3.960 0.001 0.000 0.279 305 G C -0.507 174.433 174.900 0.067 0.000 1.431 305 G CA -0.295 44.863 45.100 0.097 0.000 0.883 305 G HN 1.093 nan 8.290 nan 0.000 0.547 306 I N 1.795 122.379 120.570 0.023 0.000 2.395 306 I HA 0.297 4.468 4.170 0.001 0.000 0.289 306 I C -1.828 174.304 176.117 0.024 0.000 1.023 306 I CA -1.853 59.451 61.300 0.006 0.000 1.350 306 I CB 1.677 39.637 38.000 -0.067 0.000 1.409 306 I HN 0.213 nan 8.210 nan 0.000 0.507 307 P HA 0.035 nan 4.420 nan 0.000 0.274 307 P C -0.410 176.989 177.300 0.166 0.000 1.231 307 P CA -0.346 62.778 63.100 0.040 0.000 0.790 307 P CB 0.727 32.366 31.700 -0.102 0.000 0.951 308 S N 1.784 117.562 115.700 0.129 0.000 2.544 308 S HA 0.306 4.776 4.470 0.001 0.000 0.290 308 S C 1.375 176.107 174.600 0.219 0.000 1.276 308 S CA 1.212 59.490 58.200 0.130 0.000 1.075 308 S CB -1.438 61.813 63.200 0.086 0.000 0.849 308 S HN 0.844 nan 8.310 nan 0.000 0.494 309 G N 4.296 113.198 108.800 0.170 0.000 2.307 309 G HA2 -0.201 3.759 3.960 0.001 0.000 0.210 309 G HA3 -0.201 3.759 3.960 0.001 0.000 0.210 309 G C -0.242 174.645 174.900 -0.022 0.000 1.005 309 G CA -0.104 45.058 45.100 0.104 0.000 0.634 309 G HN 0.631 nan 8.290 nan 0.000 0.496 310 W N 1.368 122.660 121.300 -0.014 0.000 2.576 310 W HA 0.843 5.504 4.660 0.001 0.000 0.360 310 W C 0.662 177.140 176.519 -0.069 0.000 1.109 310 W CA -0.643 56.690 57.345 -0.020 0.000 1.237 310 W CB 0.927 30.387 29.460 -0.000 0.000 1.369 310 W HN 0.351 nan 8.180 nan 0.000 0.609 311 M N 1.073 120.741 119.600 0.114 0.000 2.433 311 M HA 0.783 5.264 4.480 0.001 0.000 0.290 311 M C -0.251 176.005 176.300 -0.074 0.000 1.173 311 M CA -0.861 54.401 55.300 -0.064 0.000 0.905 311 M CB 1.908 34.452 32.600 -0.092 0.000 1.692 311 M HN 0.480 nan 8.290 nan 0.000 0.462 312 G N 2.467 111.092 108.800 -0.293 0.000 2.372 312 G HA2 0.602 4.562 3.960 0.001 0.000 0.283 312 G HA3 0.602 4.562 3.960 0.001 0.000 0.283 312 G C -0.164 174.735 174.900 -0.001 0.000 1.177 312 G CA -0.771 44.246 45.100 -0.140 0.000 0.842 312 G HN 0.851 nan 8.290 nan 0.000 0.503 313 L N 0.905 122.174 121.223 0.076 0.000 3.135 313 L HA 0.377 4.718 4.340 0.001 0.000 0.279 313 L C -0.195 176.784 176.870 0.182 0.000 1.200 313 L CA -0.073 54.777 54.840 0.016 0.000 1.016 313 L CB 0.656 42.442 42.059 -0.455 0.000 1.391 313 L HN 0.521 nan 8.230 nan 0.000 0.588 314 D N -0.266 120.330 120.400 0.327 0.000 2.720 314 D HA 0.207 4.848 4.640 0.001 0.000 0.239 314 D C -0.662 175.868 176.300 0.383 0.000 1.218 314 D CA -0.501 53.712 54.000 0.355 0.000 0.748 314 D CB 1.452 42.498 40.800 0.409 0.000 1.387 314 D HN 0.077 nan 8.370 nan 0.000 0.438 315 C N 1.182 120.653 119.300 0.285 0.000 2.595 315 C HA 0.984 5.444 4.460 0.001 0.000 0.384 315 C C 1.331 176.402 174.990 0.136 0.000 1.289 315 C CA -0.064 59.074 59.018 0.200 0.000 2.372 315 C CB 0.128 27.923 27.740 0.091 0.000 2.593 315 C HN 0.536 nan 8.230 nan 0.000 0.639 316 G N 1.080 109.892 108.800 0.021 0.000 2.543 316 G HA2 0.544 4.505 3.960 0.001 0.000 0.290 316 G HA3 0.544 4.505 3.960 0.001 0.000 0.290 316 G C -1.885 173.013 174.900 -0.002 0.000 1.310 316 G CA -0.927 44.183 45.100 0.018 0.000 1.025 316 G HN 0.518 nan 8.290 nan 0.000 0.502 317 P HA -0.047 nan 4.420 nan 0.000 0.218 317 P C 1.404 178.687 177.300 -0.027 0.000 1.149 317 P CA 0.961 64.060 63.100 -0.002 0.000 0.817 317 P CB 0.398 32.102 31.700 0.006 0.000 0.785 318 E N -0.569 119.601 120.200 -0.050 0.000 2.046 318 E HA -0.085 4.265 4.350 0.001 0.000 0.190 318 E C 2.057 178.610 176.600 -0.077 0.000 0.982 318 E CA 1.317 57.679 56.400 -0.064 0.000 0.800 318 E CB -0.873 28.779 29.700 -0.081 0.000 0.756 318 E HN 0.021 nan 8.360 nan 0.000 0.449 319 S N 0.313 115.955 115.700 -0.097 0.000 2.353 319 S HA -0.156 4.314 4.470 0.001 0.000 0.222 319 S C 2.039 176.595 174.600 -0.074 0.000 1.035 319 S CA 1.299 59.441 58.200 -0.097 0.000 1.025 319 S CB -0.412 62.724 63.200 -0.106 0.000 0.902 319 S HN 0.273 nan 8.310 nan 0.000 0.440 320 I N 1.760 122.300 120.570 -0.050 0.000 2.145 320 I HA -0.328 3.842 4.170 0.001 0.000 0.244 320 I C 2.407 178.493 176.117 -0.051 0.000 1.075 320 I CA 1.452 62.727 61.300 -0.040 0.000 1.332 320 I CB -0.425 37.568 38.000 -0.011 0.000 1.033 320 I HN 0.302 nan 8.210 nan 0.000 0.410 321 K N 0.715 121.086 120.400 -0.049 0.000 2.026 321 K HA -0.159 4.161 4.320 0.001 0.000 0.208 321 K C 2.087 178.646 176.600 -0.068 0.000 1.048 321 K CA 1.494 57.750 56.287 -0.051 0.000 0.929 321 K CB -0.292 32.181 32.500 -0.045 0.000 0.713 321 K HN 0.334 nan 8.250 nan 0.000 0.439 322 I N 1.737 122.260 120.570 -0.079 0.000 2.208 322 I HA -0.313 3.857 4.170 0.001 0.000 0.245 322 I C 1.873 177.919 176.117 -0.118 0.000 1.097 322 I CA 1.460 62.701 61.300 -0.098 0.000 1.363 322 I CB -0.565 37.375 38.000 -0.100 0.000 1.051 322 I HN 0.280 nan 8.210 nan 0.000 0.413 323 N N 0.820 119.449 118.700 -0.118 0.000 2.104 323 N HA -0.181 4.559 4.740 0.001 0.000 0.190 323 N C 2.025 177.460 175.510 -0.125 0.000 1.024 323 N CA 1.180 54.145 53.050 -0.141 0.000 0.853 323 N CB -0.212 38.182 38.487 -0.155 0.000 1.008 323 N HN 0.343 nan 8.380 nan 0.000 0.424 324 A N 1.428 124.191 122.820 -0.096 0.000 1.917 324 A HA -0.270 4.050 4.320 0.001 0.000 0.219 324 A C 2.101 179.634 177.584 -0.086 0.000 1.182 324 A CA 1.477 53.469 52.037 -0.076 0.000 0.633 324 A CB -0.684 18.283 19.000 -0.055 0.000 0.819 324 A HN 0.329 nan 8.150 nan 0.000 0.448 325 Q N -0.620 119.121 119.800 -0.098 0.000 2.045 325 Q HA -0.176 4.164 4.340 0.001 0.000 0.206 325 Q C 2.088 177.996 176.000 -0.152 0.000 0.991 325 Q CA 1.925 57.660 55.803 -0.112 0.000 0.851 325 Q CB -0.353 28.315 28.738 -0.117 0.000 0.911 325 Q HN 0.790 nan 8.270 nan 0.000 0.418 326 I N -0.271 120.186 120.570 -0.188 0.000 2.353 326 I HA -0.179 3.992 4.170 0.001 0.000 0.248 326 I C 2.147 178.155 176.117 -0.182 0.000 1.119 326 I CA 0.524 61.665 61.300 -0.265 0.000 1.417 326 I CB -0.218 37.604 38.000 -0.296 0.000 1.078 326 I HN 0.034 nan 8.210 nan 0.000 0.421 327 V N 1.518 121.360 119.914 -0.119 0.000 2.490 327 V HA -0.209 3.911 4.120 0.001 0.000 0.250 327 V C 2.369 178.441 176.094 -0.037 0.000 1.061 327 V CA 1.786 64.050 62.300 -0.061 0.000 1.064 327 V CB -0.774 31.012 31.823 -0.062 0.000 0.670 327 V HN 0.505 nan 8.190 nan 0.000 0.461 328 A N -1.221 121.564 122.820 -0.057 0.000 2.265 328 A HA 0.025 4.346 4.320 0.001 0.000 0.213 328 A C 1.713 179.276 177.584 -0.036 0.000 1.255 328 A CA 0.508 52.521 52.037 -0.039 0.000 0.862 328 A CB -0.263 18.710 19.000 -0.046 0.000 0.852 328 A HN 0.649 nan 8.150 nan 0.000 0.484 329 Q N -1.300 118.476 119.800 -0.040 0.000 2.140 329 Q HA 0.375 4.715 4.340 0.001 0.000 0.227 329 Q C 0.319 176.394 176.000 0.125 0.000 0.798 329 Q CA 0.215 56.013 55.803 -0.009 0.000 0.987 329 Q CB 1.015 29.666 28.738 -0.145 0.000 1.161 329 Q HN 0.541 nan 8.270 nan 0.000 0.480 330 A N 0.337 123.234 122.820 0.128 0.000 2.306 330 A HA 0.493 4.814 4.320 0.001 0.000 0.330 330 A C 0.130 177.779 177.584 0.108 0.000 1.146 330 A CA -0.357 51.797 52.037 0.196 0.000 0.827 330 A CB 1.001 20.136 19.000 0.225 0.000 1.178 330 A HN -0.023 nan 8.150 nan 0.000 0.490 331 K N -0.467 119.987 120.400 0.090 0.000 2.367 331 K HA 0.335 4.656 4.320 0.001 0.000 0.195 331 K C -0.470 176.128 176.600 -0.004 0.000 1.060 331 K CA 0.391 56.697 56.287 0.033 0.000 1.022 331 K CB 0.375 32.884 32.500 0.015 0.000 0.894 331 K HN 0.525 nan 8.250 nan 0.000 0.540 332 L N 0.646 121.864 121.223 -0.008 0.000 2.410 332 L HA 0.568 4.908 4.340 0.001 0.000 0.270 332 L C -1.687 175.193 176.870 0.016 0.000 0.983 332 L CA -0.538 54.236 54.840 -0.109 0.000 0.822 332 L CB 1.493 43.312 42.059 -0.400 0.000 1.285 332 L HN -0.067 nan 8.230 nan 0.000 0.409 333 I N 5.110 125.702 120.570 0.037 0.000 2.533 333 I HA 0.503 4.673 4.170 0.001 0.000 0.290 333 I C -1.180 175.047 176.117 0.184 0.000 1.056 333 I CA -0.880 60.521 61.300 0.168 0.000 1.057 333 I CB 2.346 40.427 38.000 0.135 0.000 1.240 333 I HN 0.239 nan 8.210 nan 0.000 0.423 334 V N 5.440 125.547 119.914 0.322 0.000 2.407 334 V HA 0.310 4.431 4.120 0.001 0.000 0.291 334 V C -1.250 175.048 176.094 0.340 0.000 1.018 334 V CA -0.400 62.084 62.300 0.307 0.000 0.842 334 V CB 1.956 34.017 31.823 0.396 0.000 0.996 334 V HN 0.630 nan 8.190 nan 0.000 0.426 335 W N 7.149 128.500 121.300 0.085 0.000 2.278 335 W HA 0.484 5.145 4.660 0.001 0.000 0.317 335 W C -0.532 176.027 176.519 0.067 0.000 1.030 335 W CA -1.204 56.176 57.345 0.058 0.000 1.334 335 W CB 0.918 30.386 29.460 0.015 0.000 1.215 335 W HN 0.550 nan 8.180 nan 0.000 0.405 336 N N 4.448 123.449 118.700 0.502 0.000 2.531 336 N HA 0.523 5.263 4.740 0.001 0.000 0.268 336 N C -0.499 175.193 175.510 0.304 0.000 1.023 336 N CA 0.349 53.574 53.050 0.292 0.000 0.896 336 N CB 1.371 40.002 38.487 0.240 0.000 1.233 336 N HN 0.699 nan 8.380 nan 0.000 0.512 337 G N 3.364 112.310 108.800 0.243 0.000 2.592 337 G HA2 -0.078 3.883 3.960 0.001 0.000 0.685 337 G HA3 -0.078 3.883 3.960 0.001 0.000 0.685 337 G C -3.432 171.698 174.900 0.384 0.000 1.278 337 G CA -0.999 44.253 45.100 0.254 0.000 0.822 337 G HN 0.370 nan 8.290 nan 0.000 0.652 338 P HA 0.484 nan 4.420 nan 0.000 0.281 338 P C 0.529 178.050 177.300 0.368 0.000 1.249 338 P CA -0.600 62.743 63.100 0.406 0.000 0.810 338 P CB 1.342 33.300 31.700 0.430 0.000 1.008 339 I N -0.039 120.761 120.570 0.385 0.000 3.783 339 I HA 0.285 4.455 4.170 0.001 0.000 0.310 339 I C 1.346 177.620 176.117 0.260 0.000 1.274 339 I CA 0.605 62.055 61.300 0.249 0.000 1.294 339 I CB -0.756 37.342 38.000 0.163 0.000 1.051 339 I HN 0.521 nan 8.210 nan 0.000 0.435 340 G N 0.401 109.396 108.800 0.325 0.000 2.495 340 G HA2 0.385 4.345 3.960 0.001 0.000 0.294 340 G HA3 0.385 4.345 3.960 0.001 0.000 0.294 340 G C -0.779 174.277 174.900 0.260 0.000 1.397 340 G CA -0.209 45.064 45.100 0.288 0.000 0.790 340 G HN -0.148 nan 8.290 nan 0.000 0.486 341 V N 0.565 120.533 119.914 0.092 0.000 1.973 341 V HA 0.331 4.452 4.120 0.001 0.000 0.255 341 V C 1.419 177.404 176.094 -0.183 0.000 1.605 341 V CA 0.249 62.409 62.300 -0.233 0.000 1.542 341 V CB -1.741 29.724 31.823 -0.598 0.000 1.504 341 V HN 1.037 nan 8.190 nan 0.000 0.505 342 F N 0.665 120.640 119.950 0.042 0.000 2.411 342 F HA -0.055 4.472 4.527 0.001 0.000 0.299 342 F C 1.539 177.366 175.800 0.045 0.000 1.077 342 F CA 1.293 59.346 58.000 0.087 0.000 1.439 342 F CB -0.956 38.098 39.000 0.091 0.000 1.085 342 F HN 0.401 nan 8.300 nan 0.000 0.564 343 E N -0.708 119.056 120.200 -0.726 0.000 2.409 343 E HA -0.084 4.266 4.350 0.001 0.000 0.198 343 E C -0.137 176.462 176.600 -0.001 0.000 1.024 343 E CA 0.625 56.755 56.400 -0.450 0.000 0.861 343 E CB -0.170 29.151 29.700 -0.632 0.000 0.788 343 E HN 0.409 nan 8.360 nan 0.000 0.521 344 W N 0.861 122.163 121.300 0.003 0.000 2.417 344 W HA 0.258 4.919 4.660 0.001 0.000 0.315 344 W C 0.626 177.137 176.519 -0.013 0.000 1.045 344 W CA -1.730 55.630 57.345 0.026 0.000 1.221 344 W CB 0.914 30.475 29.460 0.167 0.000 1.309 344 W HN -0.102 nan 8.180 nan 0.000 0.453 345 D N 2.274 122.762 120.400 0.146 0.000 2.149 345 D HA -0.194 4.447 4.640 0.001 0.000 0.194 345 D C 1.916 178.183 176.300 -0.054 0.000 1.001 345 D CA 2.045 56.073 54.000 0.046 0.000 0.849 345 D CB -0.145 40.660 40.800 0.008 0.000 0.939 345 D HN 0.403 nan 8.370 nan 0.000 0.449 346 A N -0.422 122.228 122.820 -0.284 0.000 2.239 346 A HA -0.031 4.289 4.320 0.001 0.000 0.209 346 A C 0.544 177.799 177.584 -0.548 0.000 1.171 346 A CA 0.471 52.198 52.037 -0.517 0.000 0.768 346 A CB -0.330 18.173 19.000 -0.827 0.000 0.790 346 A HN 0.156 nan 8.150 nan 0.000 0.478 347 F N -2.529 117.556 119.950 0.225 0.000 2.777 347 F HA 0.526 5.053 4.527 0.001 0.000 0.361 347 F C 1.109 177.040 175.800 0.218 0.000 1.254 347 F CA -0.253 57.885 58.000 0.229 0.000 1.181 347 F CB -0.014 39.144 39.000 0.264 0.000 1.082 347 F HN 0.113 nan 8.300 nan 0.000 0.510 348 A N -0.814 122.190 122.820 0.306 0.000 2.427 348 A HA 0.167 4.488 4.320 0.001 0.000 0.225 348 A C 2.070 179.793 177.584 0.232 0.000 1.257 348 A CA -0.021 52.199 52.037 0.305 0.000 0.985 348 A CB 0.143 19.316 19.000 0.288 0.000 1.136 348 A HN 0.149 nan 8.150 nan 0.000 0.538 349 K N 0.330 120.840 120.400 0.182 0.000 2.074 349 K HA -0.174 4.147 4.320 0.001 0.000 0.209 349 K C 1.911 178.593 176.600 0.137 0.000 1.048 349 K CA 1.717 58.086 56.287 0.136 0.000 0.926 349 K CB -0.343 32.222 32.500 0.110 0.000 0.713 349 K HN 0.423 nan 8.250 nan 0.000 0.444 350 G N -0.363 108.535 108.800 0.163 0.000 2.408 350 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 350 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 350 G C 1.350 176.332 174.900 0.137 0.000 1.150 350 G CA 1.224 46.403 45.100 0.132 0.000 0.776 350 G HN 0.348 nan 8.290 nan 0.000 0.542 351 T N 0.202 114.882 114.554 0.210 0.000 2.915 351 T HA -0.019 4.331 4.350 0.001 0.000 0.269 351 T C 2.109 176.960 174.700 0.251 0.000 1.071 351 T CA 1.387 63.649 62.100 0.270 0.000 1.132 351 T CB 0.027 69.091 68.868 0.326 0.000 0.878 351 T HN 0.409 nan 8.240 nan 0.000 0.479 352 K N 1.162 121.668 120.400 0.178 0.000 2.137 352 K HA 0.200 4.520 4.320 0.001 0.000 0.202 352 K C 2.617 179.283 176.600 0.111 0.000 1.052 352 K CA 0.772 57.139 56.287 0.134 0.000 0.961 352 K CB -0.305 32.261 32.500 0.111 0.000 0.741 352 K HN 0.229 nan 8.250 nan 0.000 0.452 353 A N 1.743 124.616 122.820 0.089 0.000 1.917 353 A HA -0.193 4.127 4.320 0.001 0.000 0.219 353 A C 2.059 179.665 177.584 0.037 0.000 1.182 353 A CA 1.574 53.642 52.037 0.052 0.000 0.633 353 A CB -0.683 18.339 19.000 0.037 0.000 0.819 353 A HN 0.406 nan 8.150 nan 0.000 0.448 354 L N -1.503 119.736 121.223 0.027 0.000 2.141 354 L HA -0.040 4.300 4.340 0.001 0.000 0.209 354 L C 2.278 179.202 176.870 0.090 0.000 1.094 354 L CA 2.348 57.161 54.840 -0.045 0.000 0.763 354 L CB -0.407 41.487 42.059 -0.274 0.000 0.908 354 L HN 0.427 nan 8.230 nan 0.000 0.437 355 M N -0.965 118.779 119.600 0.241 0.000 2.557 355 M HA -0.097 4.383 4.480 0.001 0.000 0.259 355 M C 1.419 177.792 176.300 0.123 0.000 1.086 355 M CA 1.314 56.778 55.300 0.272 0.000 1.096 355 M CB -0.599 32.115 32.600 0.190 0.000 1.424 355 M HN 0.299 nan 8.290 nan 0.000 0.488 356 D N -0.499 119.949 120.400 0.081 0.000 2.259 356 D HA -0.071 4.569 4.640 0.001 0.000 0.216 356 D C 1.570 177.891 176.300 0.035 0.000 0.961 356 D CA 0.681 54.709 54.000 0.047 0.000 0.878 356 D CB 0.106 40.927 40.800 0.035 0.000 1.009 356 D HN 0.349 nan 8.370 nan 0.000 0.490 357 E N 0.988 121.204 120.200 0.027 0.000 2.153 357 E HA -0.082 4.268 4.350 0.001 0.000 0.194 357 E C 2.404 179.016 176.600 0.020 0.000 0.988 357 E CA 0.331 56.736 56.400 0.008 0.000 0.811 357 E CB -0.187 29.500 29.700 -0.020 0.000 0.746 357 E HN 0.156 nan 8.360 nan 0.000 0.466 358 V N 0.928 120.873 119.914 0.051 0.000 2.379 358 V HA -0.126 3.994 4.120 0.001 0.000 0.245 358 V C 2.431 178.555 176.094 0.051 0.000 1.044 358 V CA 1.271 63.614 62.300 0.070 0.000 1.036 358 V CB -0.347 31.569 31.823 0.154 0.000 0.664 358 V HN 0.125 nan 8.190 nan 0.000 0.453 359 V N 0.138 120.080 119.914 0.046 0.000 2.759 359 V HA -0.220 3.900 4.120 0.001 0.000 0.256 359 V C 2.330 178.434 176.094 0.016 0.000 1.080 359 V CA 2.503 64.817 62.300 0.024 0.000 1.101 359 V CB -0.309 31.525 31.823 0.018 0.000 0.698 359 V HN 0.633 nan 8.190 nan 0.000 0.477 360 K N 0.072 120.483 120.400 0.018 0.000 2.005 360 K HA 0.040 4.360 4.320 0.001 0.000 0.206 360 K C 2.209 178.815 176.600 0.009 0.000 1.044 360 K CA 1.254 57.547 56.287 0.010 0.000 0.942 360 K CB -0.505 32.000 32.500 0.007 0.000 0.727 360 K HN 0.442 nan 8.250 nan 0.000 0.439 361 A N 0.800 123.627 122.820 0.012 0.000 2.032 361 A HA -0.150 4.170 4.320 0.001 0.000 0.221 361 A C 2.096 179.688 177.584 0.014 0.000 1.165 361 A CA 2.237 54.281 52.037 0.012 0.000 0.645 361 A CB -1.031 17.979 19.000 0.016 0.000 0.807 361 A HN 0.511 nan 8.150 nan 0.000 0.453 362 T N 0.395 114.958 114.554 0.015 0.000 2.777 362 T HA -0.130 4.221 4.350 0.001 0.000 0.266 362 T C 2.340 177.045 174.700 0.008 0.000 1.040 362 T CA 1.844 63.951 62.100 0.012 0.000 1.141 362 T CB -0.404 68.469 68.868 0.009 0.000 0.868 362 T HN 0.824 nan 8.240 nan 0.000 0.444 363 S N 2.142 117.846 115.700 0.006 0.000 2.423 363 S HA -0.045 4.425 4.470 0.001 0.000 0.231 363 S C 1.569 176.171 174.600 0.003 0.000 1.014 363 S CA 0.697 58.899 58.200 0.004 0.000 0.965 363 S CB -0.348 62.854 63.200 0.003 0.000 0.785 363 S HN 0.352 nan 8.310 nan 0.000 0.495 364 N N 1.529 120.231 118.700 0.004 0.000 2.322 364 N HA 0.243 4.983 4.740 0.001 0.000 0.216 364 N C 1.043 176.556 175.510 0.004 0.000 1.144 364 N CA 0.712 53.764 53.050 0.003 0.000 0.830 364 N CB 0.467 38.955 38.487 0.003 0.000 1.034 364 N HN 0.715 nan 8.380 nan 0.000 0.484 365 G N 0.231 109.033 108.800 0.004 0.000 2.176 365 G HA2 -0.250 3.711 3.960 0.001 0.000 0.232 365 G HA3 -0.250 3.711 3.960 0.001 0.000 0.232 365 G C 0.160 175.062 174.900 0.004 0.000 0.986 365 G CA 0.022 45.124 45.100 0.002 0.000 0.643 365 G HN 0.474 nan 8.290 nan 0.000 0.522 366 C N 1.759 121.064 119.300 0.009 0.000 2.347 366 C HA 0.697 5.158 4.460 0.001 0.000 0.353 366 C C 1.174 176.171 174.990 0.011 0.000 1.273 366 C CA -0.600 58.424 59.018 0.011 0.000 1.861 366 C CB 0.185 27.938 27.740 0.022 0.000 2.420 366 C HN 0.538 nan 8.230 nan 0.000 0.542 367 V N 7.083 126.998 119.914 0.001 0.000 2.555 367 V HA 0.399 4.519 4.120 0.001 0.000 0.286 367 V C 0.832 176.929 176.094 0.005 0.000 1.044 367 V CA 0.526 62.835 62.300 0.015 0.000 1.026 367 V CB 1.399 33.225 31.823 0.005 0.000 0.981 367 V HN 1.026 nan 8.190 nan 0.000 0.480 368 T N 3.603 118.162 114.554 0.007 0.000 2.879 368 T HA 0.715 5.065 4.350 0.001 0.000 0.290 368 T C -0.894 173.772 174.700 -0.056 0.000 0.993 368 T CA -0.537 61.564 62.100 0.002 0.000 0.975 368 T CB 1.133 70.016 68.868 0.025 0.000 0.981 368 T HN 0.305 nan 8.240 nan 0.000 0.439 369 I N 4.143 124.688 120.570 -0.042 0.000 2.382 369 I HA 0.364 4.534 4.170 0.001 0.000 0.286 369 I C -0.571 175.530 176.117 -0.028 0.000 1.002 369 I CA -1.175 60.059 61.300 -0.110 0.000 1.135 369 I CB 1.442 39.340 38.000 -0.170 0.000 1.288 369 I HN 0.496 nan 8.210 nan 0.000 0.448 370 I N 5.710 126.218 120.570 -0.103 0.000 2.304 370 I HA 0.272 4.442 4.170 0.001 0.000 0.291 370 I C 1.206 177.245 176.117 -0.131 0.000 1.018 370 I CA -0.091 61.130 61.300 -0.132 0.000 1.260 370 I CB 0.570 38.425 38.000 -0.241 0.000 1.390 370 I HN 0.615 nan 8.210 nan 0.000 0.475 386 D N 0.655 121.033 120.400 -0.037 0.000 2.767 386 D HA 0.419 5.059 4.640 0.001 0.000 0.241 386 D C 0.215 176.496 176.300 -0.032 0.000 1.187 386 D CA 0.063 54.040 54.000 -0.038 0.000 0.999 386 D CB 0.508 41.296 40.800 -0.021 0.000 1.042 386 D HN 0.367 nan 8.370 nan 0.000 0.510 387 K N -0.406 119.969 120.400 -0.041 0.000 2.354 387 K HA 0.144 4.464 4.320 0.001 0.000 0.194 387 K C 0.505 177.086 176.600 -0.032 0.000 1.038 387 K CA 0.184 56.453 56.287 -0.029 0.000 1.052 387 K CB 0.970 33.452 32.500 -0.029 0.000 0.861 387 K HN 0.197 nan 8.250 nan 0.000 0.535 388 V N -3.504 116.377 119.914 -0.055 0.000 3.102 388 V HA 0.311 4.431 4.120 0.001 0.000 0.312 388 V C 0.912 176.954 176.094 -0.086 0.000 1.135 388 V CA -0.912 61.350 62.300 -0.063 0.000 1.022 388 V CB 1.935 33.705 31.823 -0.087 0.000 1.056 388 V HN -0.085 nan 8.190 nan 0.000 0.436 389 S N 0.206 115.855 115.700 -0.085 0.000 2.370 389 S HA -0.099 4.372 4.470 0.001 0.000 0.226 389 S C 0.508 174.923 174.600 -0.307 0.000 1.033 389 S CA 2.243 60.387 58.200 -0.094 0.000 1.011 389 S CB -0.476 62.724 63.200 0.000 0.000 0.852 389 S HN 1.187 nan 8.310 nan 0.000 0.457 390 H N -1.069 117.670 119.070 -0.552 0.000 3.129 390 H HA 0.469 5.025 4.556 0.001 0.000 0.342 390 H C -1.914 173.171 175.328 -0.404 0.000 1.092 390 H CA -0.559 55.100 56.048 -0.648 0.000 1.310 390 H CB 1.076 30.010 29.762 -1.381 0.000 1.932 390 H HN -0.091 nan 8.280 nan 0.000 0.507 391 V N 4.596 123.969 119.914 -0.901 0.000 2.294 391 V HA 0.278 4.398 4.120 0.001 0.000 0.272 391 V C 0.690 176.328 176.094 -0.760 0.000 1.027 391 V CA -0.456 61.473 62.300 -0.618 0.000 0.823 391 V CB 0.745 32.358 31.823 -0.350 0.000 1.030 391 V HN 0.871 nan 8.190 nan 0.000 0.457 392 S N 3.479 118.902 115.700 -0.462 0.000 2.572 392 S HA 0.121 4.591 4.470 0.001 0.000 0.267 392 S C 1.361 176.000 174.600 0.064 0.000 1.361 392 S CA 0.628 58.846 58.200 0.029 0.000 1.009 392 S CB 0.870 64.340 63.200 0.450 0.000 0.888 392 S HN 1.026 nan 8.310 nan 0.000 0.553 393 T N -0.584 114.114 114.554 0.240 0.000 2.969 393 T HA 0.307 4.657 4.350 0.001 0.000 0.258 393 T C 0.723 175.531 174.700 0.179 0.000 0.962 393 T CA 0.302 62.504 62.100 0.170 0.000 0.903 393 T CB 0.051 69.019 68.868 0.167 0.000 1.177 393 T HN 0.654 nan 8.240 nan 0.000 0.511 394 G N 0.879 109.838 108.800 0.265 0.000 3.727 394 G HA2 0.521 4.481 3.960 0.001 0.000 0.301 394 G HA3 0.521 4.481 3.960 0.001 0.000 0.301 394 G C 1.070 175.876 174.900 -0.156 0.000 1.128 394 G CA -0.056 45.017 45.100 -0.045 0.000 1.545 394 G HN 0.427 nan 8.290 nan 0.000 0.555 395 G N 2.057 110.825 108.800 -0.053 0.000 2.870 395 G HA2 -0.304 3.657 3.960 0.001 0.000 0.237 395 G HA3 -0.304 3.657 3.960 0.001 0.000 0.237 395 G C 1.913 176.712 174.900 -0.169 0.000 1.209 395 G CA 1.458 46.526 45.100 -0.054 0.000 0.769 395 G HN 0.873 nan 8.290 nan 0.000 0.704 396 G N 0.820 109.484 108.800 -0.228 0.000 2.505 396 G HA2 -0.011 3.949 3.960 0.001 0.000 0.220 396 G HA3 -0.011 3.949 3.960 0.001 0.000 0.220 396 G C 2.106 176.633 174.900 -0.620 0.000 1.145 396 G CA 2.074 46.996 45.100 -0.297 0.000 0.761 396 G HN 1.064 nan 8.290 nan 0.000 0.571 397 A N 0.497 122.608 122.820 -1.183 0.000 1.972 397 A HA 0.045 4.366 4.320 0.001 0.000 0.219 397 A C 2.711 179.916 177.584 -0.632 0.000 1.169 397 A CA 2.235 53.642 52.037 -1.051 0.000 0.635 397 A CB -0.436 17.730 19.000 -1.390 0.000 0.810 397 A HN 0.346 nan 8.150 nan 0.000 0.446 398 S N -0.136 115.297 115.700 -0.446 0.000 2.357 398 S HA -0.076 4.394 4.470 0.001 0.000 0.221 398 S C 1.749 176.226 174.600 -0.205 0.000 1.031 398 S CA 1.415 59.429 58.200 -0.311 0.000 0.982 398 S CB -0.418 62.816 63.200 0.057 0.000 0.853 398 S HN 0.363 nan 8.310 nan 0.000 0.458 399 L N 1.769 122.926 121.223 -0.110 0.000 1.970 399 L HA -0.090 4.251 4.340 0.001 0.000 0.212 399 L C 2.488 179.325 176.870 -0.054 0.000 1.071 399 L CA 1.686 56.507 54.840 -0.032 0.000 0.751 399 L CB -1.220 40.834 42.059 -0.009 0.000 0.889 399 L HN 0.173 nan 8.230 nan 0.000 0.432 400 E N -0.449 119.692 120.200 -0.098 0.000 2.086 400 E HA -0.283 4.067 4.350 0.001 0.000 0.205 400 E C 2.165 178.729 176.600 -0.060 0.000 1.027 400 E CA 1.640 58.001 56.400 -0.065 0.000 0.830 400 E CB -0.429 29.223 29.700 -0.080 0.000 0.751 400 E HN 0.215 nan 8.360 nan 0.000 0.456 401 L N -0.470 120.680 121.223 -0.122 0.000 1.976 401 L HA -0.171 4.170 4.340 0.001 0.000 0.209 401 L C 1.983 178.845 176.870 -0.013 0.000 1.071 401 L CA 1.389 56.171 54.840 -0.096 0.000 0.746 401 L CB -0.568 41.339 42.059 -0.254 0.000 0.890 401 L HN 0.245 nan 8.230 nan 0.000 0.432 402 L N -0.554 120.673 121.223 0.008 0.000 2.353 402 L HA -0.167 4.173 4.340 0.001 0.000 0.220 402 L C 2.318 179.232 176.870 0.073 0.000 1.133 402 L CA 1.333 56.236 54.840 0.104 0.000 0.798 402 L CB -1.132 41.022 42.059 0.159 0.000 0.922 402 L HN 0.419 nan 8.230 nan 0.000 0.445 403 E N -1.005 119.219 120.200 0.040 0.000 2.435 403 E HA 0.102 4.452 4.350 0.001 0.000 0.195 403 E C 1.538 178.159 176.600 0.035 0.000 1.029 403 E CA 0.580 57.003 56.400 0.038 0.000 0.865 403 E CB 0.084 29.801 29.700 0.027 0.000 0.833 403 E HN 0.513 nan 8.360 nan 0.000 0.510 404 G N 1.953 110.774 108.800 0.035 0.000 2.176 404 G HA2 -0.262 3.699 3.960 0.001 0.000 0.232 404 G HA3 -0.262 3.699 3.960 0.001 0.000 0.232 404 G C 0.147 175.063 174.900 0.025 0.000 0.986 404 G CA -0.046 45.075 45.100 0.036 0.000 0.643 404 G HN 0.137 nan 8.290 nan 0.000 0.522 405 K N -0.096 120.314 120.400 0.016 0.000 2.276 405 K HA 0.512 4.832 4.320 0.001 0.000 0.259 405 K C 0.315 176.923 176.600 0.013 0.000 1.001 405 K CA -0.068 56.226 56.287 0.012 0.000 0.927 405 K CB 0.944 33.448 32.500 0.006 0.000 0.969 405 K HN 0.200 nan 8.250 nan 0.000 0.490 406 I N 3.471 124.049 120.570 0.013 0.000 2.306 406 I HA 0.098 4.269 4.170 0.001 0.000 0.288 406 I C -0.294 175.831 176.117 0.014 0.000 1.036 406 I CA -0.553 60.758 61.300 0.018 0.000 1.221 406 I CB 0.583 38.594 38.000 0.018 0.000 1.385 406 I HN 0.321 nan 8.210 nan 0.000 0.472 407 L N 9.372 130.606 121.223 0.018 0.000 2.462 407 L HA 0.112 4.453 4.340 0.001 0.000 0.272 407 L C -1.045 175.835 176.870 0.017 0.000 1.166 407 L CA -1.156 53.692 54.840 0.014 0.000 0.880 407 L CB 0.223 42.293 42.059 0.017 0.000 1.142 407 L HN 0.394 nan 8.230 nan 0.000 0.473 408 P HA -0.147 nan 4.420 nan 0.000 0.216 408 P C 1.442 178.751 177.300 0.014 0.000 1.153 408 P CA 1.461 64.559 63.100 -0.003 0.000 0.848 408 P CB 0.199 31.881 31.700 -0.030 0.000 0.787 409 G N 0.739 109.549 108.800 0.017 0.000 2.469 409 G HA2 -0.253 3.707 3.960 0.001 0.000 0.219 409 G HA3 -0.253 3.707 3.960 0.001 0.000 0.219 409 G C 1.729 176.684 174.900 0.091 0.000 1.150 409 G CA 1.365 46.498 45.100 0.055 0.000 0.763 409 G HN 0.388 nan 8.290 nan 0.000 0.561 410 V N -1.298 118.669 119.914 0.088 0.000 3.052 410 V HA 0.126 4.247 4.120 0.001 0.000 0.254 410 V C 2.222 178.359 176.094 0.071 0.000 1.100 410 V CA 1.758 64.116 62.300 0.097 0.000 1.112 410 V CB 0.055 31.945 31.823 0.112 0.000 0.738 410 V HN 0.160 nan 8.190 nan 0.000 0.469 411 E N 1.744 121.976 120.200 0.053 0.000 2.077 411 E HA -0.077 4.274 4.350 0.001 0.000 0.193 411 E C 2.310 178.934 176.600 0.041 0.000 0.989 411 E CA 1.741 58.165 56.400 0.039 0.000 0.800 411 E CB -0.683 29.032 29.700 0.026 0.000 0.746 411 E HN 0.731 nan 8.360 nan 0.000 0.452 412 A N 0.764 123.611 122.820 0.045 0.000 2.225 412 A HA -0.086 4.235 4.320 0.001 0.000 0.215 412 A C 0.965 178.591 177.584 0.070 0.000 1.164 412 A CA 0.245 52.308 52.037 0.044 0.000 0.710 412 A CB -0.275 18.744 19.000 0.032 0.000 0.780 412 A HN 0.056 nan 8.150 nan 0.000 0.473 413 L N 0.847 122.120 121.223 0.084 0.000 2.426 413 L HA 0.196 4.537 4.340 0.001 0.000 0.271 413 L C 0.789 177.696 176.870 0.062 0.000 1.169 413 L CA 0.350 55.244 54.840 0.090 0.000 0.836 413 L CB 0.934 43.042 42.059 0.082 0.000 1.112 413 L HN 0.173 nan 8.230 nan 0.000 0.465 414 S N 2.009 117.745 115.700 0.060 0.000 2.573 414 S HA 0.172 4.643 4.470 0.001 0.000 0.277 414 S C -0.128 174.492 174.600 0.033 0.000 1.346 414 S CA -0.495 57.730 58.200 0.042 0.000 1.034 414 S CB 0.051 63.275 63.200 0.040 0.000 0.879 414 S HN 0.560 nan 8.310 nan 0.000 0.528 415 N N 1.248 119.963 118.700 0.025 0.000 2.408 415 N HA 0.426 5.167 4.740 0.001 0.000 0.280 415 N C -0.140 175.380 175.510 0.016 0.000 1.002 415 N CA -0.370 52.692 53.050 0.020 0.000 0.907 415 N CB 0.789 39.286 38.487 0.017 0.000 1.161 415 N HN 0.535 nan 8.380 nan 0.000 0.488 416 M N 0.000 119.608 119.600 0.014 0.000 2.572 416 M HA 0.000 4.480 4.480 0.001 0.000 0.227 416 M CA 0.000 55.307 55.300 0.011 0.000 0.988 416 M CB 0.000 32.606 32.600 0.010 0.000 1.302 416 M HN 0.000 nan 8.290 nan 0.000 0.411